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The structures of four phosphorescent monoiridium and chloro-, cyanato- or oxamidato-bridged diiridium complexes with a potential for OLED applications are described.
Supporting information
 | Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989020001784/hb7885sup1.cif |
 | Structure factor file (CIF format) https://doi.org/10.1107/S2056989020001784/hb7885Isup2.hkl |
 | Chemdraw file https://doi.org/10.1107/S2056989020001784/hb7885Isup6.cdx |
| Structure factor file (CIF format) https://doi.org/10.1107/S2056989020001784/hb7885IIsup3.hkl |
| Chemdraw file https://doi.org/10.1107/S2056989020001784/hb7885IIsup7.cdx |
| Structure factor file (CIF format) https://doi.org/10.1107/S2056989020001784/hb7885IIIsup4.hkl |
| Chemdraw file https://doi.org/10.1107/S2056989020001784/hb7885IIIsup8.cdx |
| Structure factor file (CIF format) https://doi.org/10.1107/S2056989020001784/hb7885IVsup5.hkl |
| Chemdraw file https://doi.org/10.1107/S2056989020001784/hb7885IVsup9.cdx |
CCDC references: 1982629; 1982628; 1982627; 1982626
Key indicators
Structure: I- Single-crystal X-ray study
- T = 120 K
- Mean
![[sigma]](https://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(C-C) = 0.006 Å - Disorder in main residue
- R factor = 0.042
- wR factor = 0.076
- Data-to-parameter ratio = 14.1
- Single-crystal X-ray study
- T = 120 K
- Mean (C-C) = 0.010 Å
- Disorder in main residue
- R factor = 0.041
- wR factor = 0.103
- Data-to-parameter ratio = 13.9
- Single-crystal X-ray study
- T = 120 K
- Mean (C-C) = 0.019 Å
Some non-H atoms missing
- Disorder in main residue
- R factor = 0.077
- wR factor = 0.185
- Data-to-parameter ratio = 16.4
- Single-crystal X-ray study
- T = 120 K
- Mean (C-C) = 0.005 Å
- H-atom completeness 97%
- Disorder in main residue
- R factor = 0.028
- wR factor = 0.073
- Data-to-parameter ratio = 20.5
checkCIF/PLATON results
No syntax errors found Datablock: I
Alert level B PLAT220_ALERT_2_B NonSolvent Resd 1 C Ueq(max) / Ueq(min) Range 6.2 Ratio
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.02 Report PLAT213_ALERT_2_C Atom C33 has ADP max/min Ratio ..... 3.1 prolat PLAT222_ALERT_3_C NonSolvent Resd 1 H Uiso(max)/Uiso(min) Range 7.3 Ratio PLAT243_ALERT_4_C High Solvent Ueq as Compared to Neighbors of C1S Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including C2S' 0.110 Check PLAT977_ALERT_2_C Check Negative Difference Density on H91C -0.34 eA-3
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 100 Note PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 2 Report PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 14 Report PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 2 Report PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records 1 Report PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records 23 Report PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 1 Report PLAT187_ALERT_4_G The CIF-Embedded .res File Contains RIGU Records 1 Report PLAT300_ALERT_4_G Atom Site Occupancy of O1 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of O1B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of O3 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of O3B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of N3 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of N3B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C1 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C1B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C2 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C2B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C3 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C3B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C4 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C4B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C5 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C5B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C6 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C6B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C12 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C12B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C13 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C13B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C14 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C14B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C15 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C15B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C16 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C16B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C17 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C17B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C18 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C18B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C37 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C37B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C38 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C38B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C39 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C39B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C40 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C40B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C41 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C41B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C42 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C42B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C43 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C43B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C44 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C44B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C45 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C45B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C46 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C46B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C47 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C47B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C48 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C48B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C49 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C49B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C50 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C50B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C51 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C51B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C52 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C52B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C53 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C53B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C54 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C54B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C55 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C55B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C56 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C56B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C57 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C57B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C58 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C58B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C59 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C59B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C60 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C60B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C61 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C61B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C62 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C62B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C63 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C63B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C64 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C64B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C65 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C65B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C66 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C66B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C69 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C69B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C70 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C70B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C71 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C71B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C72 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C72B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C73 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C73B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C74 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C74B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C77 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C77B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C78 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C78B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C79 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C79B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C80 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C80B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C81 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C81B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C82 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C82B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C83 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C83B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C84 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C84B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C85 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C85B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C86 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C86B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C87 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C87B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C88 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C88B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C89 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C89B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C90 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C90B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C91 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C91B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C92 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C92B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C93 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C93B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H2 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H2B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H5 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H5B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H13 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H13B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H14 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H14B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H15 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H15B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H16 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H16B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H38 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H38B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H41 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H41B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H44 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H44B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H45 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H45B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H47 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H47B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H49 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H49B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H50 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H50B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H51 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H51B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H52 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H52B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H55A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H55B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H55C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H55D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H55E Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H55F Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H56A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H56B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H56C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H56D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H57A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H57B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H57C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H57D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H58A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H58B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H58C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H58D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H59A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H59B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H59C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H59D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H60A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H60B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H60C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H60D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H61A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H61B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H61C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H61D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H61E Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H61F Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H62A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H62B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H62C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H62D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H63A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H63B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H63C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H63D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H64A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H64B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H64C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H64D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H65A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H65B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H65C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H65D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H66A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H66B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H66C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H66D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H67A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H67B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H67C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H67D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H67E Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H67F Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H69A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H69B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H69C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H69D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H70A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H70B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H70C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H70D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H71A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H71B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H71C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H71D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H72A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H72B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H72C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H72D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H73A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H73B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H73C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H73D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H74A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H74B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H74C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H74D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H74E Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H74F Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H77A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H77B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H77C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H77D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H78A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H78B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H78C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H78D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H79A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H79B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H79C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H79D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H80A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H80B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H80C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H80D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H80E Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H80F Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H81A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H81B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H81C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H81D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H81E Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H81F Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H82A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H82B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H82C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H82D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H83A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H83B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H83C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H83D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H84A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H84B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H84C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H84D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H85A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H85B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H85C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H85D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H86A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H86B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H86C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H86D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H87A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H87B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H87C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H87D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H87E Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H87F Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H88A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H88B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H88C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H88D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H89A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H89B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H89C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H89D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H90A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H90B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H90C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H90D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H91A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H91B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H91C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H91D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H92A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H92B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H92C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H92D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H93A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H93B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H93C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H93D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H93E Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H93F Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C2S' Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C3S' Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C2S Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C4S' Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C3S Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C5S' Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C4S Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C5S Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H1SA Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H1SB Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H1SC Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H1SD Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H1SE Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H1SF Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H2SA Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H2SB Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H3SA Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H3SB Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H4SA Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H4SB Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H5SA Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H5SB Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H5SC Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H2SC Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H2SD Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H3SC Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H3SD Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H4SC Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H4SD Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H5SD Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H5SE Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H5SF Constrained at 0.5 Check PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1 ) 69% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2 ) 80% Note PLAT398_ALERT_2_G Deviating C-O-C Angle From 120 for O1B 109.6 Degree PLAT432_ALERT_2_G Short Inter X...Y Contact C20 ..C81 3.20 Ang. 1-x,1-y,1-z = 2_666 Check PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 28 Note PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group # 155 Check PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 1114 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 68 Note PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 1 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 7 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 379 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 371 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
Datablock: II
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 10 ALERT level C = Check. Ensure it is not caused by an omission or oversight 287 ALERT level G = General information/check it is not something unexpected 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 270 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Datablock: III
0 ALERT level A = Most likely a serious problem - resolve or explain 10 ALERT level B = A potentially serious problem, consider carefully 50 ALERT level C = Check. Ensure it is not caused by an omission or oversight 162 ALERT level G = General information/check it is not something unexpected 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 58 ALERT type 2 Indicator that the structure model may be wrong or deficient 11 ALERT type 3 Indicator that the structure quality may be low 147 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Datablock: IV
0 ALERT level A = Most likely a serious problem - resolve or explain 4 ALERT level B = A potentially serious problem, consider carefully 14 ALERT level C = Check. Ensure it is not caused by an omission or oversight 35 ALERT level G = General information/check it is not something unexpected 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 17 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 23 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL022_ALERT_1_A There is a mismatched ~ on line 51336 C107-C206 \\sim C206-C205 ~ If you require a ~ then it should be escaped with a \, i.e. \~ Otherwise there must be a matching closing ~, e.g. C~2~H~4~ PUBL022_ALERT_1_A There is a mismatched ~ on line 51344 C118-C117 \\sim C218-C217 ~ If you require a ~ then it should be escaped with a \, i.e. \~ Otherwise there must be a matching closing ~, e.g. C~2~H~4~ PUBL022_ALERT_1_A There is a mismatched ~ on line 114906 C102-C126 \\sim C54-C103 ~ If you require a ~ then it should be escaped with a \, i.e. \~ Otherwise there must be a matching closing ~, e.g. C~2~H~4~ PUBL022_ALERT_1_A There is a mismatched ~ on line 114910 C116-C115 \\sim C117-C116 ~ If you require a ~ then it should be escaped with a \, i.e. \~ Otherwise there must be a matching closing ~, e.g. C~2~H~4~
4 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing
Computing details top
Data collection: SMART (Bruker, 2001) for (I), (II), (III); APEX3 (Bruker, 2016) for (IV). Cell refinement: SAINT (Bruker, 2008) for (I); SMART (Bruker, 2001) for (II); SAINT (Bruker, 2016) for (III); SAINT (Bruker, 2017) for (IV). Data reduction: SAINT (Bruker, 2008) for (I); SAINT (Bruker, 2001) for (II); SAINT (Bruker, 2016) for (III); SAINT (Bruker, 2017) for (IV). Program(s) used to solve structure: SHELXS (Sheldrick, 2008) for (I), (II); SHELXT2018 (Sheldrick, 2015a) for (III); SHELXS2013 (Sheldrick, 2008) for (IV). For all structures, program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).
\
Tris[9,9-dihexyl-2-(5-methoxypyridin-2-yl-κN)-9H-fluoren-3-\
yl-κC3]iridium pentane monosolvate (I) top
Crystal data top
| [Ir(C31H38NO)3]·C5H12 | Z = 2 |
| Mr = 1586.21 | F(000) = 1672 |
| Triclinic, P1 | Dx = 1.262 Mg m−3 |
| a = 16.4880 (5) Å | Mo Kα radiation, λ = 0.71073 Å |
| b = 17.0003 (5) Å | Cell parameters from 9920 reflections |
| c = 17.0288 (5) Å | θ = 2.4–26.4° |
| α = 91.9252 (12)° | µ = 1.65 mm−1 |
| β = 97.8137 (12)° | T = 120 K |
| γ = 117.3489 (11)° | Block, yellow |
| V = 4175.2 (3) Å3 | 0.11 × 0.07 × 0.04 mm |
Data collection top
| Bruker SMART CCD 6000 diffractometer | 19128 independent reflections |
| Radiation source: sealed X-ray tube | 13949 reflections with I > 2σ(I) |
| Parallel,graphite monochromator | Rint = 0.071 |
| Detector resolution: 5.6 pixels mm-1 | θmax = 27.5°, θmin = 1.2° |
| ω scans | h = −21→21 |
| Absorption correction: multi-scan (SADABS; Krause et al., 2015) | k = −22→22 |
| Tmin = 0.803, Tmax = 0.850 | l = −22→22 |
| 46917 measured reflections |
Refinement top
| Refinement on F2 | 1114 restraints |
| Least-squares matrix: full | Hydrogen site location: mixed |
| R[F2 > 2σ(F2)] = 0.042 | H-atom parameters constrained |
| wR(F2) = 0.076 | w = 1/[σ2(Fo2) + (0.026P)2] where P = (Fo2 + 2Fc2)/3 |
| S = 0.91 | (Δ/σ)max = 0.004 |
| 19128 reflections | Δρmax = 1.73 e Å−3 |
| 1358 parameters | Δρmin = −0.85 e Å−3 |
Special details top
Experimental. The data collection nominally covered full sphere of reciprocal space, by a combination of 4 runs of narrow-frame ω-scans (scan width 0.3° ω, 60s exposure, 2 x 600 + 552 +50 scans), every run at a different φ and/or 2θ angle. Crystal to detector distance 4.84 cm. |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. extensive disorder |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Ir | 0.31386 (2) | 0.66708 (2) | 0.41146 (2) | 0.01857 (4) | |
| O2 | 0.13331 (19) | 0.60982 (18) | 0.66372 (15) | 0.0417 (7) | |
| N1 | 0.36370 (19) | 0.7927 (2) | 0.47826 (16) | 0.0199 (7) | |
| N2 | 0.21147 (18) | 0.59240 (19) | 0.48141 (16) | 0.0171 (6) | |
| C7 | 0.3206 (2) | 0.8412 (3) | 0.4527 (2) | 0.0247 (8) | |
| C8 | 0.3470 (2) | 0.9236 (3) | 0.4933 (2) | 0.0332 (10) | |
| H8 | 0.315976 | 0.956674 | 0.475663 | 0.040* | |
| C9 | 0.4172 (2) | 0.9587 (3) | 0.5587 (2) | 0.0279 (9) | |
| H9 | 0.435109 | 1.015300 | 0.586099 | 0.033* | |
| C10 | 0.4604 (2) | 0.9088 (3) | 0.5834 (2) | 0.0314 (9) | |
| C11 | 0.4323 (2) | 0.8266 (2) | 0.5417 (2) | 0.0274 (9) | |
| H11 | 0.462678 | 0.792825 | 0.558575 | 0.033* | |
| C19 | 0.2515 (2) | 0.5464 (2) | 0.3469 (2) | 0.0215 (8) | |
| C20 | 0.2749 (2) | 0.5202 (3) | 0.2775 (2) | 0.0264 (8) | |
| H20 | 0.325118 | 0.562731 | 0.255432 | 0.032* | |
| C21 | 0.2255 (3) | 0.4334 (3) | 0.2407 (2) | 0.0308 (9) | |
| C22 | 0.1493 (3) | 0.3698 (3) | 0.2695 (2) | 0.0381 (10) | |
| C23 | 0.1240 (2) | 0.3930 (3) | 0.3370 (2) | 0.0361 (10) | |
| H23 | 0.072209 | 0.350170 | 0.357125 | 0.043* | |
| C24 | 0.1752 (2) | 0.4793 (2) | 0.3762 (2) | 0.0237 (8) | |
| C25 | 0.1543 (2) | 0.5059 (2) | 0.4501 (2) | 0.0193 (7) | |
| C26 | 0.0853 (2) | 0.4518 (2) | 0.4915 (2) | 0.0241 (8) | |
| H26 | 0.044333 | 0.392169 | 0.469197 | 0.029* | |
| C27 | 0.0751 (2) | 0.4820 (2) | 0.5630 (2) | 0.0238 (8) | |
| H27 | 0.028585 | 0.443697 | 0.591056 | 0.029* | |
| C28 | 0.1344 (3) | 0.5694 (2) | 0.5937 (2) | 0.0235 (8) | |
| C29 | 0.2009 (2) | 0.6224 (2) | 0.55021 (19) | 0.0203 (8) | |
| H29 | 0.240932 | 0.682756 | 0.570954 | 0.024* | |
| C30 | 0.2415 (3) | 0.3895 (3) | 0.1730 (2) | 0.0333 (9) | |
| C31 | 0.3118 (3) | 0.4221 (3) | 0.1271 (2) | 0.0375 (10) | |
| H31 | 0.357650 | 0.482873 | 0.135077 | 0.045* | |
| C32 | 0.3126 (3) | 0.3625 (3) | 0.0698 (2) | 0.0446 (12) | |
| H32 | 0.359715 | 0.383465 | 0.037724 | 0.054* | |
| C33 | 0.2469 (3) | 0.2742 (3) | 0.0580 (2) | 0.0477 (12) | |
| H33 | 0.250002 | 0.234826 | 0.018991 | 0.057* | |
| C34 | 0.1762 (3) | 0.2424 (3) | 0.1028 (2) | 0.0430 (11) | |
| H34 | 0.130227 | 0.181637 | 0.093934 | 0.052* | |
| C35 | 0.1742 (3) | 0.3005 (3) | 0.1605 (2) | 0.0377 (10) | |
| C36 | 0.1066 (3) | 0.2798 (3) | 0.2189 (3) | 0.0441 (11) | |
| C67 | 0.0931 (3) | 1.0219 (3) | −0.0702 (3) | 0.0469 (12) | |
| H67A | 0.059846 | 0.981690 | −0.119432 | 0.070* | 0.5 |
| H67B | 0.144946 | 1.076060 | −0.082482 | 0.070* | 0.5 |
| H67C | 0.050716 | 1.037630 | −0.046762 | 0.070* | 0.5 |
| H67D | 0.045886 | 0.985100 | −0.116102 | 0.070* | 0.5 |
| H67E | 0.139036 | 1.076500 | −0.087852 | 0.070* | 0.5 |
| H67F | 0.063606 | 1.037290 | −0.030382 | 0.070* | 0.5 |
| C68 | 0.0762 (3) | 0.5530 (3) | 0.7158 (2) | 0.0499 (13) | |
| H68A | 0.010813 | 0.529120 | 0.691859 | 0.075* | |
| H68B | 0.088056 | 0.587280 | 0.767255 | 0.075* | |
| H68C | 0.090669 | 0.503698 | 0.723869 | 0.075* | |
| C75 | 0.1016 (3) | 0.2037 (3) | 0.2673 (3) | 0.0473 (12) | |
| H75A | 0.076496 | 0.148649 | 0.230131 | 0.057* | |
| H75B | 0.056836 | 0.193699 | 0.303961 | 0.057* | |
| C76 | 0.1918 (3) | 0.2166 (3) | 0.3164 (3) | 0.0440 (12) | |
| H76A | 0.237510 | 0.227415 | 0.280549 | 0.053* | |
| H76B | 0.216390 | 0.270365 | 0.355089 | 0.053* | |
| O1 | 0.5212 (7) | 0.9382 (8) | 0.6548 (6) | 0.030 (2) | 0.5 |
| C1 | 0.2209 (6) | 0.7022 (5) | 0.3565 (5) | 0.0169 (11)* | 0.5 |
| C2 | 0.1481 (5) | 0.6589 (6) | 0.2929 (5) | 0.0171 (11)* | 0.5 |
| H2 | 0.132963 | 0.600682 | 0.271090 | 0.020* | 0.5 |
| C3 | 0.0975 (5) | 0.7001 (5) | 0.2611 (4) | 0.0143 (18)* | 0.5 |
| C4 | 0.1153 (5) | 0.7841 (5) | 0.2928 (4) | 0.0179 (16)* | 0.5 |
| C5 | 0.1847 (5) | 0.8282 (5) | 0.3568 (4) | 0.0170 (16)* | 0.5 |
| H5 | 0.197133 | 0.885457 | 0.379083 | 0.020* | 0.5 |
| C6 | 0.2368 (5) | 0.7866 (5) | 0.3899 (4) | 0.0146 (19)* | 0.5 |
| C12 | 0.0208 (5) | 0.6692 (5) | 0.1928 (4) | 0.0177 (19)* | 0.5 |
| C13 | −0.0233 (6) | 0.5908 (6) | 0.1417 (5) | 0.0215 (12)* | 0.5 |
| H13 | −0.005164 | 0.545589 | 0.148270 | 0.026* | 0.5 |
| C14 | −0.0937 (6) | 0.5791 (6) | 0.0814 (5) | 0.0220 (12)* | 0.5 |
| H14 | −0.126014 | 0.524478 | 0.047708 | 0.026* | 0.5 |
| C15 | −0.1180 (6) | 0.6469 (5) | 0.0693 (5) | 0.025 (2)* | 0.5 |
| H15 | −0.170229 | 0.635552 | 0.030328 | 0.030* | 0.5 |
| C16 | −0.0749 (5) | 0.7244 (5) | 0.1199 (4) | 0.0204 (17)* | 0.5 |
| H16 | −0.092159 | 0.770173 | 0.112675 | 0.025* | 0.5 |
| C17 | −0.0054 (5) | 0.7359 (5) | 0.1821 (4) | 0.0196 (16)* | 0.5 |
| C18 | 0.0503 (5) | 0.8155 (5) | 0.2457 (5) | 0.0155 (16) | 0.5 |
| C55 | 0.5425 (8) | 1.0169 (9) | 0.7041 (7) | 0.029 (3) | 0.5 |
| H55A | 0.569555 | 1.068714 | 0.674356 | 0.043* | 0.5 |
| H55B | 0.586821 | 1.023926 | 0.751723 | 0.043* | 0.5 |
| H55C | 0.485599 | 1.012279 | 0.719937 | 0.043* | 0.5 |
| C56 | −0.0105 (6) | 0.8302 (6) | 0.2995 (5) | 0.0164 (18) | 0.5 |
| H56A | −0.046493 | 0.855852 | 0.268975 | 0.020* | 0.5 |
| H56B | 0.030757 | 0.874492 | 0.345076 | 0.020* | 0.5 |
| C57 | −0.0772 (5) | 0.7467 (5) | 0.3321 (5) | 0.0207 (16) | 0.5 |
| H57A | −0.125993 | 0.706548 | 0.287690 | 0.025* | 0.5 |
| H57B | −0.043343 | 0.714948 | 0.354620 | 0.025* | 0.5 |
| C58 | −0.1226 (5) | 0.7682 (5) | 0.3964 (4) | 0.0243 (16) | 0.5 |
| H58A | −0.072599 | 0.813072 | 0.437373 | 0.029* | 0.5 |
| H58B | −0.159139 | 0.796432 | 0.371733 | 0.029* | 0.5 |
| C59 | −0.1837 (8) | 0.6938 (7) | 0.4382 (6) | 0.033 (2) | 0.5 |
| H59A | −0.148403 | 0.664144 | 0.462273 | 0.039* | 0.5 |
| H59B | −0.202253 | 0.718134 | 0.482033 | 0.039* | 0.5 |
| C60 | −0.2756 (6) | 0.6198 (5) | 0.3798 (4) | 0.0272 (17) | 0.5 |
| H60A | −0.294383 | 0.650373 | 0.338183 | 0.033* | 0.5 |
| H60B | −0.326133 | 0.594073 | 0.411543 | 0.033* | 0.5 |
| C61 | −0.2663 (5) | 0.5447 (5) | 0.3399 (4) | 0.0271 (17) | 0.5 |
| H61A | −0.253114 | 0.510742 | 0.380440 | 0.041* | 0.5 |
| H61B | −0.215474 | 0.569153 | 0.309228 | 0.041* | 0.5 |
| H61C | −0.324225 | 0.505468 | 0.303913 | 0.041* | 0.5 |
| C62 | 0.1071 (5) | 0.9027 (6) | 0.2087 (5) | 0.0211 (17) | 0.5 |
| H62A | 0.144851 | 0.950717 | 0.252725 | 0.025* | 0.5 |
| H62B | 0.063441 | 0.919887 | 0.177735 | 0.025* | 0.5 |
| C63 | 0.1717 (6) | 0.8980 (6) | 0.1551 (6) | 0.026 (2) | 0.5 |
| H63A | 0.210984 | 0.874685 | 0.184062 | 0.031* | 0.5 |
| H63B | 0.133554 | 0.854905 | 0.107832 | 0.031* | 0.5 |
| C64 | 0.2333 (5) | 0.9862 (5) | 0.1264 (5) | 0.0309 (18) | 0.5 |
| H64A | 0.269725 | 1.029477 | 0.174036 | 0.037* | 0.5 |
| H64B | 0.277655 | 0.977667 | 0.097966 | 0.037* | 0.5 |
| C65 | 0.1846 (6) | 1.0276 (6) | 0.0722 (5) | 0.031 (2) | 0.5 |
| H65A | 0.231777 | 1.086562 | 0.061309 | 0.037* | 0.5 |
| H65B | 0.141057 | 1.037312 | 0.100839 | 0.037* | 0.5 |
| C66 | 0.1328 (13) | 0.9721 (13) | −0.0070 (7) | 0.037 (3) | 0.5 |
| H66A | 0.173953 | 0.954937 | −0.032029 | 0.044* | 0.5 |
| H66B | 0.079943 | 0.916637 | 0.003621 | 0.044* | 0.5 |
| C69 | −0.0006 (6) | 0.2390 (6) | 0.1885 (6) | 0.0221 (16) | 0.5 |
| H69A | −0.033745 | 0.235853 | 0.233445 | 0.026* | 0.5 |
| H69B | −0.025685 | 0.178243 | 0.160815 | 0.026* | 0.5 |
| C70 | −0.0110 (8) | 0.3013 (7) | 0.1311 (7) | 0.026 (2) | 0.5 |
| H70A | 0.019842 | 0.362440 | 0.159028 | 0.031* | 0.5 |
| H70B | 0.021482 | 0.301800 | 0.086078 | 0.031* | 0.5 |
| C71 | −0.1113 (5) | 0.2761 (6) | 0.0978 (5) | 0.0272 (18) | 0.5 |
| H71A | −0.144306 | 0.212378 | 0.076447 | 0.033* | 0.5 |
| H71B | −0.141306 | 0.283668 | 0.141947 | 0.033* | 0.5 |
| C72 | −0.1224 (9) | 0.3302 (7) | 0.0331 (9) | 0.030 (3) | 0.5 |
| H72A | −0.084753 | 0.394031 | 0.053396 | 0.036* | 0.5 |
| H72B | −0.096263 | 0.318871 | −0.012414 | 0.036* | 0.5 |
| C73 | −0.2200 (5) | 0.3136 (6) | 0.0028 (5) | 0.036 (2) | 0.5 |
| H73A | −0.260510 | 0.248566 | −0.008842 | 0.044* | 0.5 |
| H73B | −0.242470 | 0.335676 | 0.045218 | 0.044* | 0.5 |
| C74 | −0.2285 (11) | 0.3576 (9) | −0.0708 (8) | 0.038 (3) | 0.5 |
| H74A | −0.185485 | 0.421548 | −0.060777 | 0.057* | 0.5 |
| H74B | −0.292076 | 0.348574 | −0.084530 | 0.057* | 0.5 |
| H74C | −0.213449 | 0.331304 | −0.115111 | 0.057* | 0.5 |
| O1B | 0.5424 (7) | 0.9298 (8) | 0.6356 (6) | 0.025 (2) | 0.5 |
| C1B | 0.2381 (6) | 0.7177 (5) | 0.3512 (5) | 0.0169 (11)* | 0.5 |
| C2B | 0.1680 (5) | 0.6738 (6) | 0.2846 (5) | 0.0171 (11)* | 0.5 |
| H2B | 0.152520 | 0.614587 | 0.265781 | 0.020* | 0.5 |
| C3B | 0.1205 (5) | 0.7151 (5) | 0.2456 (5) | 0.020 (2)* | 0.5 |
| C4B | 0.1434 (5) | 0.8031 (5) | 0.2701 (4) | 0.0184 (16)* | 0.5 |
| C5B | 0.2109 (5) | 0.8491 (5) | 0.3350 (4) | 0.0177 (16)* | 0.5 |
| H5B | 0.226039 | 0.908583 | 0.352689 | 0.021* | 0.5 |
| C6B | 0.2578 (5) | 0.8070 (5) | 0.3752 (4) | 0.0160 (19)* | 0.5 |
| C12B | 0.0443 (5) | 0.6823 (5) | 0.1773 (4) | 0.0175 (19)* | 0.5 |
| C13B | −0.0040 (6) | 0.5995 (6) | 0.1330 (5) | 0.0215 (12)* | 0.5 |
| H13B | 0.010432 | 0.552751 | 0.145305 | 0.026* | 0.5 |
| C14B | −0.0738 (6) | 0.5861 (6) | 0.0706 (5) | 0.0220 (12)* | 0.5 |
| H14B | −0.107655 | 0.529471 | 0.040006 | 0.026* | 0.5 |
| C15B | −0.0950 (6) | 0.6540 (5) | 0.0521 (5) | 0.025 (2)* | 0.5 |
| H15B | −0.136999 | 0.645873 | 0.004675 | 0.030* | 0.5 |
| C16B | −0.0460 (5) | 0.7378 (5) | 0.0956 (4) | 0.0230 (18)* | 0.5 |
| H16B | −0.060562 | 0.784464 | 0.083121 | 0.028* | 0.5 |
| C17B | 0.0236 (5) | 0.7511 (5) | 0.1579 (4) | 0.0205 (17)* | 0.5 |
| C18B | 0.0841 (6) | 0.8351 (6) | 0.2160 (5) | 0.0178 (16) | 0.5 |
| C55B | 0.5691 (9) | 1.0092 (10) | 0.6860 (8) | 0.033 (3) | 0.5 |
| H55D | 0.578707 | 1.058122 | 0.653395 | 0.050* | 0.5 |
| H55E | 0.626794 | 1.023909 | 0.722320 | 0.050* | 0.5 |
| H55F | 0.520208 | 1.000070 | 0.717056 | 0.050* | 0.5 |
| C56B | 0.0236 (5) | 0.8604 (5) | 0.2619 (5) | 0.0220 (16) | 0.5 |
| H56C | −0.007242 | 0.886308 | 0.225153 | 0.026* | 0.5 |
| H56D | 0.064988 | 0.907698 | 0.305463 | 0.026* | 0.5 |
| C57B | −0.0505 (7) | 0.7856 (7) | 0.2983 (6) | 0.027 (2) | 0.5 |
| H57C | −0.019962 | 0.762480 | 0.338476 | 0.033* | 0.5 |
| H57D | −0.089972 | 0.736280 | 0.255766 | 0.033* | 0.5 |
| C58B | −0.1111 (5) | 0.8154 (6) | 0.3369 (5) | 0.0355 (19) | 0.5 |
| H58C | −0.076800 | 0.847879 | 0.389922 | 0.043* | 0.5 |
| H58D | −0.122650 | 0.857489 | 0.304392 | 0.043* | 0.5 |
| C59B | −0.2033 (6) | 0.7399 (6) | 0.3489 (6) | 0.047 (2) | 0.5 |
| H59C | −0.237676 | 0.708910 | 0.295467 | 0.057* | 0.5 |
| H59D | −0.238896 | 0.766730 | 0.370417 | 0.057* | 0.5 |
| C60B | −0.2043 (8) | 0.6693 (8) | 0.4012 (6) | 0.041 (2) | 0.5 |
| H60C | −0.160963 | 0.648931 | 0.385238 | 0.049* | 0.5 |
| H60D | −0.267022 | 0.617431 | 0.391178 | 0.049* | 0.5 |
| C61B | −0.1804 (9) | 0.6953 (9) | 0.4853 (6) | 0.073 (4) | 0.5 |
| H61D | −0.117047 | 0.744537 | 0.497883 | 0.110* | 0.5 |
| H61E | −0.184227 | 0.644638 | 0.513323 | 0.110* | 0.5 |
| H61F | −0.223434 | 0.714699 | 0.502326 | 0.110* | 0.5 |
| C62B | 0.1432 (6) | 0.9140 (6) | 0.1734 (5) | 0.0202 (18) | 0.5 |
| H62C | 0.102303 | 0.935198 | 0.144108 | 0.024* | 0.5 |
| H62D | 0.188153 | 0.962828 | 0.214268 | 0.024* | 0.5 |
| C63B | 0.1968 (6) | 0.8964 (5) | 0.1156 (5) | 0.0254 (18) | 0.5 |
| H63C | 0.234716 | 0.871229 | 0.143561 | 0.030* | 0.5 |
| H63D | 0.151956 | 0.851099 | 0.071991 | 0.030* | 0.5 |
| C64B | 0.2598 (5) | 0.9790 (5) | 0.0780 (5) | 0.0308 (18) | 0.5 |
| H64C | 0.289624 | 0.961161 | 0.039218 | 0.037* | 0.5 |
| H64D | 0.309514 | 1.021191 | 0.120848 | 0.037* | 0.5 |
| C65B | 0.2108 (6) | 1.0274 (6) | 0.0359 (5) | 0.0289 (19) | 0.5 |
| H65C | 0.257721 | 1.082126 | 0.017999 | 0.035* | 0.5 |
| H65D | 0.181690 | 1.045795 | 0.074859 | 0.035* | 0.5 |
| C66B | 0.1374 (11) | 0.9732 (12) | −0.0360 (6) | 0.033 (3) | 0.5 |
| H66C | 0.166512 | 0.956997 | −0.076448 | 0.040* | 0.5 |
| H66D | 0.090461 | 0.917377 | −0.019475 | 0.040* | 0.5 |
| C69B | 0.0147 (7) | 0.2678 (6) | 0.1625 (6) | 0.0221 (16) | 0.5 |
| H69C | −0.034115 | 0.248401 | 0.196286 | 0.026* | 0.5 |
| H69D | −0.003135 | 0.216261 | 0.122856 | 0.026* | 0.5 |
| C70B | 0.0043 (8) | 0.3373 (7) | 0.1153 (7) | 0.025 (2) | 0.5 |
| H70C | 0.002530 | 0.382285 | 0.152440 | 0.030* | 0.5 |
| H70D | 0.058910 | 0.367905 | 0.088820 | 0.030* | 0.5 |
| C71B | −0.0838 (6) | 0.2970 (6) | 0.0528 (6) | 0.034 (2) | 0.5 |
| H71C | −0.135504 | 0.253261 | 0.076851 | 0.041* | 0.5 |
| H71D | −0.074584 | 0.264181 | 0.008681 | 0.041* | 0.5 |
| C72B | −0.1113 (9) | 0.3634 (7) | 0.0184 (8) | 0.029 (3) | 0.5 |
| H72C | −0.129388 | 0.390013 | 0.060897 | 0.035* | 0.5 |
| H72D | −0.056838 | 0.411873 | 0.001107 | 0.035* | 0.5 |
| C73B | −0.1905 (6) | 0.3241 (6) | −0.0518 (6) | 0.040 (2) | 0.5 |
| H73C | −0.173227 | 0.295604 | −0.093581 | 0.048* | 0.5 |
| H73D | −0.245497 | 0.276924 | −0.033991 | 0.048* | 0.5 |
| C74B | −0.2172 (11) | 0.3911 (10) | −0.0890 (10) | 0.051 (4) | 0.5 |
| H74D | −0.163553 | 0.437699 | −0.107678 | 0.077* | 0.5 |
| H74E | −0.237310 | 0.418021 | −0.049181 | 0.077* | 0.5 |
| H74F | −0.267920 | 0.360532 | −0.134245 | 0.077* | 0.5 |
| C77B | 0.1690 (6) | 0.1365 (6) | 0.3585 (6) | 0.0401 (15)* | 0.5 |
| H77A | 0.123784 | 0.129850 | 0.393728 | 0.048* | 0.5 |
| H77B | 0.142844 | 0.082120 | 0.320328 | 0.048* | 0.5 |
| C78B | 0.2593 (5) | 0.1520 (5) | 0.4077 (5) | 0.0308 (18) | 0.5 |
| H78A | 0.300010 | 0.143052 | 0.374782 | 0.037* | 0.5 |
| H78B | 0.291960 | 0.214492 | 0.432702 | 0.037* | 0.5 |
| C79B | 0.2398 (5) | 0.0900 (5) | 0.4717 (4) | 0.0275 (17) | 0.5 |
| H79A | 0.211373 | 0.027844 | 0.446620 | 0.033* | 0.5 |
| H79B | 0.194793 | 0.095774 | 0.501250 | 0.033* | 0.5 |
| C80B | 0.3265 (5) | 0.1095 (5) | 0.5296 (4) | 0.0283 (17) | 0.5 |
| H80A | 0.310832 | 0.067892 | 0.570280 | 0.042* | 0.5 |
| H80B | 0.354182 | 0.170702 | 0.555290 | 0.042* | 0.5 |
| H80C | 0.370772 | 0.102762 | 0.500630 | 0.042* | 0.5 |
| O3B | 0.4563 (4) | 0.5453 (5) | 0.6547 (3) | 0.0266 (14) | 0.5 |
| N3B | 0.4196 (6) | 0.6481 (7) | 0.4829 (4) | 0.0153 (17) | 0.5 |
| C37B | 0.4226 (4) | 0.7280 (5) | 0.3517 (4) | 0.0203 (12)* | 0.5 |
| C38B | 0.4236 (5) | 0.7644 (5) | 0.2778 (4) | 0.0161 (11)* | 0.5 |
| H38B | 0.368830 | 0.764924 | 0.252550 | 0.019* | 0.5 |
| C39B | 0.5013 (6) | 0.7967 (5) | 0.2408 (4) | 0.0154 (16) | 0.5 |
| C40B | 0.5830 (5) | 0.7975 (5) | 0.2773 (4) | 0.0216 (15) | 0.5 |
| C41B | 0.5878 (4) | 0.7664 (5) | 0.3501 (4) | 0.0213 (15) | 0.5 |
| H41B | 0.643577 | 0.767955 | 0.375566 | 0.026* | 0.5 |
| C42B | 0.5086 (4) | 0.7313 (5) | 0.3860 (4) | 0.0178 (15) | 0.5 |
| C43B | 0.5044 (4) | 0.6867 (5) | 0.4584 (4) | 0.0186 (15) | 0.5 |
| C44B | 0.5790 (5) | 0.6809 (5) | 0.5045 (4) | 0.0242 (16) | 0.5 |
| H44B | 0.638532 | 0.710291 | 0.489759 | 0.029* | 0.5 |
| C45B | 0.5672 (5) | 0.6343 (5) | 0.5697 (4) | 0.0242 (16) | 0.5 |
| H45B | 0.617500 | 0.629227 | 0.599087 | 0.029* | 0.5 |
| C46B | 0.4804 (5) | 0.5942 (5) | 0.5919 (5) | 0.0195 (17) | 0.5 |
| C47B | 0.4092 (9) | 0.6039 (11) | 0.5468 (6) | 0.015 (2) | 0.5 |
| H47B | 0.350230 | 0.578082 | 0.563000 | 0.018* | 0.5 |
| C48B | 0.5136 (5) | 0.8269 (5) | 0.1618 (4) | 0.0202 (15) | 0.5 |
| C49B | 0.4543 (5) | 0.8379 (5) | 0.1032 (5) | 0.0270 (18) | 0.5 |
| H49B | 0.395309 | 0.828774 | 0.112526 | 0.032* | 0.5 |
| C50B | 0.4822 (6) | 0.8619 (5) | 0.0297 (5) | 0.0315 (18) | 0.5 |
| H50B | 0.440859 | 0.867579 | −0.011559 | 0.038* | 0.5 |
| C51B | 0.5689 (6) | 0.8771 (6) | 0.0171 (5) | 0.029 (2) | 0.5 |
| H51B | 0.586879 | 0.893595 | −0.033006 | 0.034* | 0.5 |
| C52B | 0.6305 (5) | 0.8698 (5) | 0.0765 (4) | 0.0278 (16) | 0.5 |
| H52B | 0.690364 | 0.881281 | 0.067503 | 0.033* | 0.5 |
| C53B | 0.6020 (6) | 0.8443 (5) | 0.1496 (5) | 0.0208 (17) | 0.5 |
| C54B | 0.6573 (5) | 0.8318 (6) | 0.2229 (4) | 0.0251 (17) | 0.5 |
| C81B | 0.5305 (5) | 0.5406 (5) | 0.7067 (5) | 0.0302 (18) | 0.5 |
| H81A | 0.561443 | 0.516516 | 0.675463 | 0.045* | 0.5 |
| H81B | 0.505113 | 0.501641 | 0.747820 | 0.045* | 0.5 |
| H81C | 0.575410 | 0.600399 | 0.732060 | 0.045* | 0.5 |
| C82B | 0.7418 (5) | 0.9207 (6) | 0.2596 (5) | 0.0337 (19) | 0.5 |
| H82A | 0.789131 | 0.935908 | 0.224666 | 0.040* | 0.5 |
| H82B | 0.768811 | 0.911908 | 0.312006 | 0.040* | 0.5 |
| C83B | 0.7246 (6) | 1.0012 (6) | 0.2705 (7) | 0.060 (3) | 0.5 |
| H83A | 0.719013 | 1.024677 | 0.218771 | 0.072* | 0.5 |
| H83B | 0.665563 | 0.982337 | 0.290781 | 0.072* | 0.5 |
| C84B | 0.8105 (8) | 1.0763 (6) | 0.3214 (6) | 0.0469 (17)* | 0.5 |
| H84A | 0.826644 | 1.050521 | 0.368550 | 0.056* | 0.5 |
| H84B | 0.861453 | 1.093154 | 0.290279 | 0.056* | 0.5 |
| C85B | 0.8124 (6) | 1.1531 (6) | 0.3490 (6) | 0.062 (2) | 0.5 |
| H85A | 0.759439 | 1.137729 | 0.377472 | 0.075* | 0.5 |
| H85B | 0.803096 | 1.183469 | 0.302657 | 0.075* | 0.5 |
| C86B | 0.9014 (6) | 1.2189 (7) | 0.4050 (6) | 0.065 (4) | 0.5 |
| H86A | 0.952000 | 1.206470 | 0.393914 | 0.077* | 0.5 |
| H86B | 0.917007 | 1.279617 | 0.390707 | 0.077* | 0.5 |
| C87B | 0.9015 (7) | 1.2201 (7) | 0.4931 (6) | 0.051 (3)* | 0.5 |
| H87A | 0.962267 | 1.264918 | 0.521503 | 0.077* | 0.5 |
| H87B | 0.853601 | 1.234770 | 0.506076 | 0.077* | 0.5 |
| H87C | 0.888757 | 1.161284 | 0.509298 | 0.077* | 0.5 |
| C88B | 0.6922 (4) | 0.7651 (4) | 0.2036 (4) | 0.0244 (15) | 0.5 |
| H88A | 0.732655 | 0.788386 | 0.162970 | 0.029* | 0.5 |
| H88B | 0.731412 | 0.763530 | 0.252368 | 0.029* | 0.5 |
| C89B | 0.6200 (4) | 0.6700 (4) | 0.1734 (4) | 0.0250 (16) | 0.5 |
| H89A | 0.584336 | 0.642911 | 0.216253 | 0.030* | 0.5 |
| H89B | 0.576196 | 0.670753 | 0.127859 | 0.030* | 0.5 |
| C90B | 0.6619 (5) | 0.6128 (4) | 0.1472 (4) | 0.0266 (16) | 0.5 |
| H90A | 0.704821 | 0.611408 | 0.193171 | 0.032* | 0.5 |
| H90B | 0.698829 | 0.640972 | 0.105372 | 0.032* | 0.5 |
| C91B | 0.5911 (6) | 0.5174 (5) | 0.1149 (5) | 0.0317 (19) | 0.5 |
| H91A | 0.546491 | 0.519429 | 0.070865 | 0.038* | 0.5 |
| H91B | 0.555992 | 0.489037 | 0.157768 | 0.038* | 0.5 |
| C92B | 0.6295 (6) | 0.4570 (6) | 0.0840 (7) | 0.036 (3)* | 0.5 |
| H92A | 0.640372 | 0.421610 | 0.125230 | 0.043* | 0.5 |
| H92B | 0.686523 | 0.490678 | 0.061281 | 0.043* | 0.5 |
| C93B | 0.5381 (6) | 0.3960 (7) | 0.0148 (6) | 0.051 (3)* | 0.5 |
| H93A | 0.548316 | 0.351049 | −0.013533 | 0.076* | 0.5 |
| H93B | 0.483131 | 0.366264 | 0.040056 | 0.076* | 0.5 |
| H93C | 0.528639 | 0.434370 | −0.023004 | 0.076* | 0.5 |
| O3 | 0.4887 (4) | 0.5455 (5) | 0.6272 (4) | 0.0284 (15) | 0.5 |
| N3 | 0.4178 (6) | 0.6324 (7) | 0.4594 (4) | 0.0153 (17) | 0.5 |
| C37 | 0.3989 (5) | 0.7153 (5) | 0.3322 (4) | 0.0203 (12)* | 0.5 |
| C38 | 0.3904 (5) | 0.7632 (5) | 0.2700 (4) | 0.0161 (11)* | 0.5 |
| H38 | 0.341517 | 0.778631 | 0.263000 | 0.019* | 0.5 |
| C39 | 0.4543 (6) | 0.7897 (5) | 0.2188 (4) | 0.0209 (17) | 0.5 |
| C40 | 0.5260 (5) | 0.7670 (5) | 0.2275 (4) | 0.0204 (16) | 0.5 |
| C41 | 0.5384 (4) | 0.7209 (5) | 0.2894 (4) | 0.0208 (15) | 0.5 |
| H41 | 0.587333 | 0.705502 | 0.295040 | 0.025* | 0.5 |
| C42 | 0.4747 (5) | 0.6960 (5) | 0.3431 (4) | 0.0173 (14) | 0.5 |
| C43 | 0.4854 (5) | 0.6533 (5) | 0.4129 (4) | 0.0181 (14) | 0.5 |
| C44 | 0.5582 (5) | 0.6344 (4) | 0.4404 (4) | 0.0239 (16) | 0.5 |
| H44 | 0.605667 | 0.647729 | 0.409205 | 0.029* | 0.5 |
| C45 | 0.5635 (4) | 0.5983 (5) | 0.5103 (4) | 0.0241 (16) | 0.5 |
| H45 | 0.613042 | 0.585522 | 0.527217 | 0.029* | 0.5 |
| C46 | 0.4947 (5) | 0.5799 (5) | 0.5561 (5) | 0.0218 (17) | 0.5 |
| C47 | 0.4214 (8) | 0.5972 (11) | 0.5268 (6) | 0.015 (2) | 0.5 |
| H47 | 0.372680 | 0.583088 | 0.556641 | 0.018* | 0.5 |
| C48 | 0.4614 (6) | 0.8414 (5) | 0.1507 (5) | 0.0233 (16) | 0.5 |
| C49 | 0.4061 (5) | 0.8780 (5) | 0.1178 (4) | 0.0266 (16) | 0.5 |
| H49 | 0.353932 | 0.871422 | 0.140212 | 0.032* | 0.5 |
| C50 | 0.4281 (5) | 0.9235 (5) | 0.0512 (4) | 0.0342 (19) | 0.5 |
| H50 | 0.391705 | 0.949851 | 0.028882 | 0.041* | 0.5 |
| C51 | 0.5024 (6) | 0.9311 (6) | 0.0174 (5) | 0.039 (2) | 0.5 |
| H51 | 0.514559 | 0.960452 | −0.029407 | 0.047* | 0.5 |
| C52 | 0.5591 (7) | 0.8965 (6) | 0.0502 (5) | 0.033 (2) | 0.5 |
| H52 | 0.611670 | 0.904167 | 0.027881 | 0.039* | 0.5 |
| C53 | 0.5369 (5) | 0.8498 (5) | 0.1175 (4) | 0.0264 (16) | 0.5 |
| C54 | 0.5846 (6) | 0.8017 (5) | 0.1604 (5) | 0.0263 (19) | 0.5 |
| C77 | 0.1921 (7) | 0.1391 (6) | 0.3640 (6) | 0.0401 (15)* | 0.5 |
| H77C | 0.253618 | 0.162721 | 0.398219 | 0.048* | 0.5 |
| H77D | 0.187368 | 0.092651 | 0.324339 | 0.048* | 0.5 |
| C78 | 0.1176 (5) | 0.0914 (5) | 0.4170 (4) | 0.0337 (19) | 0.5 |
| H78C | 0.115246 | 0.138561 | 0.450828 | 0.040* | 0.5 |
| H78D | 0.055446 | 0.057902 | 0.383688 | 0.040* | 0.5 |
| C79 | 0.1253 (6) | 0.0283 (5) | 0.4738 (5) | 0.038 (2) | 0.5 |
| H79C | 0.126868 | −0.021226 | 0.443002 | 0.045* | 0.5 |
| H79D | 0.184598 | 0.059944 | 0.511462 | 0.045* | 0.5 |
| C80 | 0.0469 (6) | −0.0102 (5) | 0.5218 (5) | 0.044 (2) | 0.5 |
| H80D | 0.056426 | −0.050667 | 0.557161 | 0.067* | 0.5 |
| H80E | −0.012194 | −0.043207 | 0.485261 | 0.067* | 0.5 |
| H80F | 0.045656 | 0.038103 | 0.553821 | 0.067* | 0.5 |
| C81 | 0.5628 (5) | 0.5273 (6) | 0.6592 (5) | 0.0313 (19) | 0.5 |
| H81D | 0.571389 | 0.490655 | 0.618836 | 0.047* | 0.5 |
| H81E | 0.547522 | 0.495383 | 0.706319 | 0.047* | 0.5 |
| H81F | 0.620121 | 0.583582 | 0.674322 | 0.047* | 0.5 |
| C82 | 0.6861 (6) | 0.8635 (5) | 0.1949 (5) | 0.0267 (18) | 0.5 |
| H82C | 0.721792 | 0.880255 | 0.150456 | 0.032* | 0.5 |
| H82D | 0.710102 | 0.830445 | 0.229276 | 0.032* | 0.5 |
| C83 | 0.7042 (6) | 0.9493 (6) | 0.2439 (5) | 0.0306 (19) | 0.5 |
| H83C | 0.655252 | 0.933809 | 0.277212 | 0.037* | 0.5 |
| H83D | 0.697772 | 0.990339 | 0.206622 | 0.037* | 0.5 |
| C84 | 0.7963 (5) | 0.9979 (5) | 0.2971 (5) | 0.0322 (18) | 0.5 |
| H84C | 0.845698 | 1.009560 | 0.265094 | 0.039* | 0.5 |
| H84D | 0.800868 | 0.959530 | 0.338174 | 0.039* | 0.5 |
| C85 | 0.8107 (8) | 1.0832 (7) | 0.3467 (6) | 0.0469 (17)* | 0.5 |
| H85C | 0.817687 | 1.128705 | 0.309655 | 0.056* | 0.5 |
| H85D | 0.753272 | 1.068576 | 0.368507 | 0.056* | 0.5 |
| C86 | 0.8878 (6) | 1.1235 (7) | 0.4122 (6) | 0.062 (2) | 0.5 |
| H86C | 0.947447 | 1.133222 | 0.397195 | 0.075* | 0.5 |
| H86D | 0.873237 | 1.080411 | 0.452375 | 0.075* | 0.5 |
| C87 | 0.8989 (7) | 1.2109 (6) | 0.4505 (6) | 0.033 (2)* | 0.5 |
| H87D | 0.948489 | 1.232209 | 0.497038 | 0.050* | 0.5 |
| H87E | 0.841098 | 1.202179 | 0.467408 | 0.050* | 0.5 |
| H87F | 0.915488 | 1.255119 | 0.412038 | 0.050* | 0.5 |
| C88 | 0.5749 (5) | 0.7239 (5) | 0.1035 (5) | 0.0364 (19) | 0.5 |
| H88C | 0.597295 | 0.687537 | 0.134619 | 0.044* | 0.5 |
| H88D | 0.615643 | 0.749069 | 0.063407 | 0.044* | 0.5 |
| C89 | 0.4748 (6) | 0.6618 (6) | 0.0588 (5) | 0.059 (3) | 0.5 |
| H89C | 0.435865 | 0.686623 | 0.077068 | 0.071* | 0.5 |
| H89D | 0.455698 | 0.604103 | 0.081208 | 0.071* | 0.5 |
| C90 | 0.4392 (7) | 0.6358 (6) | −0.0397 (5) | 0.053 (3) | 0.5 |
| H90C | 0.421884 | 0.680460 | −0.061158 | 0.064* | 0.5 |
| H90D | 0.491393 | 0.639404 | −0.064770 | 0.064* | 0.5 |
| C91 | 0.3645 (8) | 0.5518 (8) | −0.0610 (7) | 0.059 (4)* | 0.5 |
| H91C | 0.306475 | 0.556601 | −0.065533 | 0.071* | 0.5 |
| H91D | 0.364286 | 0.513718 | −0.018242 | 0.071* | 0.5 |
| C92 | 0.3659 (8) | 0.5083 (8) | −0.1374 (6) | 0.075 (4) | 0.5 |
| H92C | 0.382291 | 0.460083 | −0.126286 | 0.090* | 0.5 |
| H92D | 0.414164 | 0.552478 | −0.164243 | 0.090* | 0.5 |
| C93 | 0.2739 (7) | 0.4699 (8) | −0.1920 (6) | 0.088 (4) | 0.5 |
| H93D | 0.277605 | 0.441860 | −0.241621 | 0.132* | 0.5 |
| H93E | 0.226155 | 0.425312 | −0.165960 | 0.132* | 0.5 |
| H93F | 0.258014 | 0.517666 | −0.203900 | 0.132* | 0.5 |
| C1S | 0.5936 (4) | 0.7728 (5) | 0.7767 (4) | 0.109 (3) | |
| H1SA | 0.614669 | 0.740856 | 0.742590 | 0.164* | 0.5 |
| H1SB | 0.627082 | 0.836747 | 0.772014 | 0.164* | 0.5 |
| H1SC | 0.605520 | 0.762116 | 0.832268 | 0.164* | 0.5 |
| H1SD | 0.648018 | 0.821263 | 0.810209 | 0.164* | 0.5 |
| H1SE | 0.585660 | 0.715442 | 0.793472 | 0.164* | 0.5 |
| H1SF | 0.602180 | 0.775334 | 0.720862 | 0.164* | 0.5 |
| C2S | 0.4895 (6) | 0.7393 (8) | 0.7505 (7) | 0.082 (3)* | 0.5 |
| H2SA | 0.455162 | 0.674596 | 0.754765 | 0.098* | 0.5 |
| H2SB | 0.476792 | 0.749459 | 0.694323 | 0.098* | 0.5 |
| C3S | 0.4571 (8) | 0.7912 (8) | 0.8059 (7) | 0.085 (3)* | 0.5 |
| H3SA | 0.481237 | 0.790797 | 0.862303 | 0.102* | 0.5 |
| H3SB | 0.483162 | 0.853996 | 0.794146 | 0.102* | 0.5 |
| C4S | 0.3505 (8) | 0.7492 (8) | 0.7937 (9) | 0.091 (3)* | 0.5 |
| H4SA | 0.323615 | 0.710164 | 0.835075 | 0.109* | 0.5 |
| H4SB | 0.320263 | 0.716914 | 0.739857 | 0.109* | 0.5 |
| C5S | 0.3494 (10) | 0.8403 (8) | 0.8045 (9) | 0.113 (5)* | 0.5 |
| H5SA | 0.285182 | 0.829826 | 0.798957 | 0.170* | 0.5 |
| H5SB | 0.382827 | 0.870760 | 0.857631 | 0.170* | 0.5 |
| H5SC | 0.379525 | 0.877409 | 0.763835 | 0.170* | 0.5 |
| C2S' | 0.5081 (6) | 0.7825 (8) | 0.7854 (8) | 0.082 (3)* | 0.5 |
| H2SC | 0.508701 | 0.784907 | 0.843616 | 0.098* | 0.5 |
| H2SD | 0.524942 | 0.843787 | 0.772231 | 0.098* | 0.5 |
| C3S' | 0.4089 (7) | 0.7323 (8) | 0.7516 (7) | 0.085 (3)* | 0.5 |
| H3SC | 0.383172 | 0.674290 | 0.773778 | 0.102* | 0.5 |
| H3SD | 0.403005 | 0.719763 | 0.693299 | 0.102* | 0.5 |
| C4S' | 0.3490 (9) | 0.7767 (9) | 0.7658 (7) | 0.091 (3)* | 0.5 |
| H4SC | 0.296460 | 0.752759 | 0.720705 | 0.109* | 0.5 |
| H4SD | 0.386565 | 0.840719 | 0.760183 | 0.109* | 0.5 |
| C5S' | 0.3070 (11) | 0.7726 (12) | 0.8421 (8) | 0.131 (6)* | 0.5 |
| H5SD | 0.271446 | 0.805677 | 0.837885 | 0.196* | 0.5 |
| H5SE | 0.265961 | 0.710282 | 0.848592 | 0.196* | 0.5 |
| H5SF | 0.356891 | 0.799047 | 0.888432 | 0.196* | 0.5 |
Atomic displacement parameters (Å2) top
| U11 | U22 | U33 | U12 | U13 | U23 | |
| Ir | 0.01876 (7) | 0.02774 (8) | 0.01489 (7) | 0.01543 (6) | 0.00330 (5) | 0.00433 (5) |
| O2 | 0.0472 (18) | 0.0385 (17) | 0.0263 (15) | 0.0056 (15) | 0.0214 (13) | −0.0042 (13) |
| N1 | 0.0156 (15) | 0.0277 (18) | 0.0157 (15) | 0.0092 (14) | 0.0029 (12) | 0.0063 (13) |
| N2 | 0.0195 (15) | 0.0244 (16) | 0.0123 (14) | 0.0139 (14) | 0.0049 (12) | 0.0003 (12) |
| C7 | 0.0248 (19) | 0.039 (2) | 0.0167 (18) | 0.0224 (19) | −0.0030 (15) | −0.0062 (16) |
| C8 | 0.028 (2) | 0.045 (3) | 0.033 (2) | 0.026 (2) | −0.0075 (17) | −0.0136 (19) |
| C9 | 0.023 (2) | 0.032 (2) | 0.0201 (19) | 0.0065 (18) | 0.0027 (15) | −0.0057 (16) |
| C10 | 0.020 (2) | 0.030 (2) | 0.024 (2) | −0.0027 (18) | −0.0071 (15) | 0.0046 (16) |
| C11 | 0.0175 (19) | 0.026 (2) | 0.028 (2) | 0.0024 (17) | −0.0027 (15) | 0.0098 (16) |
| C19 | 0.0201 (18) | 0.035 (2) | 0.0184 (18) | 0.0224 (18) | −0.0021 (14) | −0.0003 (16) |
| C20 | 0.028 (2) | 0.046 (2) | 0.0166 (18) | 0.0281 (19) | −0.0011 (15) | 0.0010 (17) |
| C21 | 0.025 (2) | 0.055 (3) | 0.0185 (19) | 0.029 (2) | −0.0100 (15) | −0.0135 (18) |
| C22 | 0.020 (2) | 0.053 (3) | 0.037 (2) | 0.020 (2) | −0.0084 (17) | −0.026 (2) |
| C23 | 0.0130 (18) | 0.045 (3) | 0.041 (2) | 0.0080 (19) | 0.0016 (17) | −0.020 (2) |
| C24 | 0.0152 (17) | 0.034 (2) | 0.0220 (19) | 0.0139 (17) | −0.0037 (14) | −0.0100 (16) |
| C25 | 0.0172 (17) | 0.0212 (19) | 0.0207 (18) | 0.0117 (16) | −0.0020 (14) | −0.0039 (14) |
| C26 | 0.0211 (19) | 0.023 (2) | 0.028 (2) | 0.0114 (17) | 0.0007 (15) | −0.0008 (16) |
| C27 | 0.024 (2) | 0.024 (2) | 0.0231 (19) | 0.0107 (17) | 0.0070 (16) | 0.0076 (16) |
| C28 | 0.029 (2) | 0.027 (2) | 0.0169 (18) | 0.0143 (18) | 0.0054 (15) | 0.0028 (15) |
| C29 | 0.0207 (18) | 0.022 (2) | 0.0182 (18) | 0.0115 (16) | −0.0001 (14) | −0.0012 (15) |
| C30 | 0.038 (2) | 0.062 (3) | 0.0181 (19) | 0.043 (2) | −0.0084 (16) | −0.0099 (18) |
| C31 | 0.057 (3) | 0.062 (3) | 0.019 (2) | 0.050 (2) | 0.0031 (18) | 0.0022 (19) |
| C32 | 0.084 (3) | 0.069 (3) | 0.020 (2) | 0.066 (3) | 0.016 (2) | 0.013 (2) |
| C33 | 0.088 (4) | 0.074 (3) | 0.021 (2) | 0.074 (3) | 0.003 (2) | −0.001 (2) |
| C34 | 0.054 (3) | 0.064 (3) | 0.025 (2) | 0.046 (3) | −0.0112 (19) | −0.017 (2) |
| C35 | 0.036 (2) | 0.064 (3) | 0.024 (2) | 0.038 (2) | −0.0114 (17) | −0.0190 (19) |
| C36 | 0.023 (2) | 0.058 (3) | 0.047 (3) | 0.022 (2) | −0.0090 (18) | −0.035 (2) |
| C67 | 0.038 (3) | 0.051 (3) | 0.045 (3) | 0.015 (2) | 0.008 (2) | 0.012 (2) |
| C68 | 0.051 (3) | 0.060 (3) | 0.025 (2) | 0.009 (3) | 0.023 (2) | 0.002 (2) |
| C75 | 0.022 (2) | 0.050 (3) | 0.053 (3) | 0.007 (2) | 0.0010 (19) | −0.032 (2) |
| C76 | 0.025 (2) | 0.035 (3) | 0.066 (3) | 0.011 (2) | 0.008 (2) | −0.019 (2) |
| O1 | 0.032 (5) | 0.027 (4) | 0.028 (5) | 0.016 (4) | −0.009 (3) | −0.011 (3) |
| C18 | 0.013 (4) | 0.015 (4) | 0.019 (4) | 0.008 (3) | 0.000 (3) | −0.001 (3) |
| C55 | 0.029 (6) | 0.022 (5) | 0.023 (6) | 0.007 (5) | −0.012 (4) | −0.011 (4) |
| C56 | 0.015 (5) | 0.016 (5) | 0.020 (4) | 0.009 (4) | 0.002 (3) | 0.004 (4) |
| C57 | 0.015 (4) | 0.017 (4) | 0.028 (4) | 0.006 (3) | 0.002 (3) | 0.004 (3) |
| C58 | 0.026 (4) | 0.026 (4) | 0.019 (4) | 0.012 (3) | −0.001 (3) | −0.004 (3) |
| C59 | 0.055 (6) | 0.040 (5) | 0.009 (5) | 0.030 (4) | −0.002 (5) | −0.002 (4) |
| C60 | 0.030 (4) | 0.025 (4) | 0.024 (4) | 0.011 (4) | 0.005 (3) | 0.004 (3) |
| C61 | 0.028 (4) | 0.022 (4) | 0.031 (4) | 0.010 (4) | 0.006 (3) | 0.008 (3) |
| C62 | 0.015 (4) | 0.024 (5) | 0.026 (4) | 0.009 (4) | 0.007 (3) | 0.009 (4) |
| C63 | 0.027 (5) | 0.026 (5) | 0.036 (6) | 0.017 (4) | 0.016 (4) | 0.009 (4) |
| C64 | 0.025 (4) | 0.032 (5) | 0.037 (5) | 0.011 (4) | 0.011 (4) | 0.014 (4) |
| C65 | 0.037 (5) | 0.023 (5) | 0.029 (5) | 0.010 (4) | 0.012 (4) | 0.014 (4) |
| C66 | 0.045 (7) | 0.037 (6) | 0.035 (6) | 0.025 (6) | 0.012 (6) | 0.005 (6) |
| C69 | 0.015 (3) | 0.007 (5) | 0.036 (5) | 0.000 (3) | 0.002 (3) | −0.006 (3) |
| C70 | 0.020 (5) | 0.023 (7) | 0.031 (6) | 0.008 (5) | 0.000 (4) | −0.002 (4) |
| C71 | 0.024 (4) | 0.031 (5) | 0.025 (4) | 0.013 (4) | −0.001 (3) | −0.007 (4) |
| C72 | 0.023 (5) | 0.020 (7) | 0.041 (6) | 0.009 (5) | −0.004 (4) | −0.003 (5) |
| C73 | 0.027 (4) | 0.048 (6) | 0.034 (5) | 0.019 (4) | 0.000 (4) | 0.000 (4) |
| C74 | 0.033 (6) | 0.032 (8) | 0.033 (6) | 0.008 (6) | −0.015 (5) | −0.005 (5) |
| O1B | 0.026 (4) | 0.024 (4) | 0.021 (4) | 0.011 (3) | −0.009 (3) | −0.008 (3) |
| C18B | 0.017 (4) | 0.018 (5) | 0.020 (4) | 0.010 (4) | −0.001 (3) | 0.003 (3) |
| C55B | 0.033 (7) | 0.026 (6) | 0.033 (7) | 0.009 (5) | −0.003 (5) | −0.008 (4) |
| C56B | 0.028 (4) | 0.029 (5) | 0.015 (4) | 0.019 (4) | −0.001 (3) | −0.001 (3) |
| C57B | 0.025 (6) | 0.027 (6) | 0.033 (5) | 0.015 (5) | 0.006 (4) | 0.002 (5) |
| C58B | 0.030 (4) | 0.045 (5) | 0.041 (5) | 0.025 (4) | 0.007 (4) | −0.002 (4) |
| C59B | 0.055 (5) | 0.055 (6) | 0.060 (6) | 0.041 (5) | 0.038 (5) | 0.027 (5) |
| C60B | 0.046 (6) | 0.049 (7) | 0.038 (6) | 0.032 (5) | 0.008 (5) | 0.010 (5) |
| C61B | 0.112 (10) | 0.115 (11) | 0.037 (6) | 0.094 (9) | 0.003 (7) | 0.006 (7) |
| C62B | 0.021 (5) | 0.020 (4) | 0.022 (5) | 0.012 (4) | −0.001 (3) | 0.002 (4) |
| C63B | 0.026 (4) | 0.026 (4) | 0.031 (5) | 0.017 (4) | 0.005 (3) | 0.008 (4) |
| C64B | 0.023 (4) | 0.028 (4) | 0.037 (5) | 0.008 (4) | 0.006 (3) | 0.009 (4) |
| C65B | 0.036 (5) | 0.021 (5) | 0.031 (5) | 0.014 (4) | 0.010 (4) | 0.009 (4) |
| C66B | 0.032 (5) | 0.025 (6) | 0.032 (7) | 0.005 (4) | 0.009 (5) | −0.004 (6) |
| C69B | 0.015 (3) | 0.007 (5) | 0.036 (5) | 0.000 (3) | 0.002 (3) | −0.006 (3) |
| C70B | 0.025 (5) | 0.026 (7) | 0.028 (5) | 0.018 (5) | −0.001 (4) | −0.006 (4) |
| C71B | 0.027 (5) | 0.023 (5) | 0.045 (6) | 0.011 (4) | −0.012 (4) | −0.006 (4) |
| C72B | 0.026 (5) | 0.020 (7) | 0.037 (6) | 0.012 (5) | −0.008 (4) | −0.005 (5) |
| C73B | 0.034 (5) | 0.036 (5) | 0.045 (6) | 0.017 (5) | −0.012 (4) | −0.007 (4) |
| C74B | 0.046 (8) | 0.068 (12) | 0.050 (9) | 0.042 (9) | −0.008 (6) | −0.001 (6) |
| C78B | 0.034 (5) | 0.026 (4) | 0.038 (5) | 0.019 (4) | 0.007 (4) | 0.012 (3) |
| C79B | 0.027 (4) | 0.023 (4) | 0.031 (4) | 0.011 (4) | 0.004 (3) | 0.006 (3) |
| C80B | 0.032 (4) | 0.024 (4) | 0.027 (4) | 0.013 (4) | 0.003 (3) | 0.003 (3) |
| O3B | 0.026 (4) | 0.037 (4) | 0.021 (3) | 0.018 (3) | 0.002 (2) | 0.009 (3) |
| N3B | 0.0166 (16) | 0.016 (4) | 0.014 (4) | 0.009 (2) | 0.001 (2) | −0.002 (3) |
| C39B | 0.016 (4) | 0.009 (4) | 0.017 (4) | 0.003 (4) | 0.002 (3) | −0.004 (3) |
| C40B | 0.015 (3) | 0.023 (4) | 0.021 (3) | 0.005 (3) | 0.004 (3) | 0.000 (3) |
| C41B | 0.013 (3) | 0.028 (4) | 0.022 (3) | 0.010 (3) | −0.002 (3) | 0.000 (3) |
| C42B | 0.011 (3) | 0.023 (4) | 0.015 (3) | 0.006 (3) | −0.001 (3) | −0.002 (3) |
| C43B | 0.014 (3) | 0.027 (4) | 0.019 (4) | 0.012 (3) | 0.004 (3) | 0.001 (3) |
| C44B | 0.016 (3) | 0.037 (5) | 0.021 (4) | 0.014 (3) | 0.003 (3) | 0.004 (3) |
| C45B | 0.021 (4) | 0.026 (4) | 0.024 (4) | 0.012 (4) | −0.006 (3) | 0.000 (3) |
| C46B | 0.023 (4) | 0.019 (4) | 0.015 (4) | 0.010 (3) | −0.002 (3) | −0.003 (3) |
| C47B | 0.017 (4) | 0.016 (5) | 0.012 (5) | 0.009 (4) | 0.000 (3) | −0.003 (4) |
| C48B | 0.020 (4) | 0.011 (4) | 0.022 (4) | 0.000 (3) | 0.005 (3) | 0.000 (3) |
| C49B | 0.024 (4) | 0.016 (4) | 0.033 (4) | 0.002 (4) | 0.004 (4) | 0.010 (4) |
| C50B | 0.034 (5) | 0.027 (5) | 0.031 (4) | 0.013 (4) | 0.003 (4) | 0.012 (4) |
| C51B | 0.035 (4) | 0.020 (5) | 0.025 (5) | 0.007 (4) | 0.006 (4) | 0.003 (4) |
| C52B | 0.028 (4) | 0.021 (4) | 0.030 (4) | 0.006 (4) | 0.011 (3) | 0.008 (3) |
| C53B | 0.021 (4) | 0.013 (4) | 0.022 (3) | 0.002 (4) | 0.004 (3) | 0.001 (3) |
| C54B | 0.025 (4) | 0.032 (5) | 0.019 (4) | 0.012 (4) | 0.007 (3) | 0.006 (3) |
| C81B | 0.028 (4) | 0.034 (5) | 0.026 (4) | 0.014 (4) | −0.004 (3) | 0.006 (4) |
| C82B | 0.014 (4) | 0.040 (5) | 0.035 (5) | 0.003 (4) | 0.008 (3) | −0.007 (4) |
| C83B | 0.026 (5) | 0.035 (6) | 0.096 (9) | −0.002 (5) | 0.009 (5) | −0.031 (6) |
| C85B | 0.038 (4) | 0.052 (5) | 0.080 (5) | 0.010 (4) | 0.006 (3) | −0.021 (4) |
| C86B | 0.030 (5) | 0.062 (7) | 0.063 (7) | −0.012 (5) | 0.022 (5) | −0.039 (6) |
| C88B | 0.017 (4) | 0.035 (4) | 0.020 (4) | 0.011 (3) | 0.004 (3) | 0.005 (3) |
| C89B | 0.017 (4) | 0.030 (4) | 0.022 (4) | 0.007 (3) | 0.000 (3) | 0.003 (3) |
| C90B | 0.026 (4) | 0.032 (4) | 0.024 (4) | 0.014 (3) | 0.009 (3) | 0.007 (3) |
| C91B | 0.035 (5) | 0.039 (5) | 0.027 (5) | 0.022 (4) | 0.005 (4) | 0.008 (4) |
| O3 | 0.024 (4) | 0.032 (4) | 0.030 (4) | 0.015 (3) | 0.001 (3) | 0.013 (3) |
| N3 | 0.0166 (16) | 0.016 (4) | 0.014 (4) | 0.009 (2) | 0.001 (2) | −0.002 (3) |
| C39 | 0.021 (4) | 0.017 (4) | 0.016 (4) | 0.004 (4) | −0.004 (3) | −0.006 (3) |
| C40 | 0.017 (4) | 0.012 (4) | 0.026 (4) | 0.000 (3) | 0.007 (3) | 0.001 (3) |
| C41 | 0.014 (3) | 0.020 (4) | 0.029 (4) | 0.008 (3) | 0.005 (3) | 0.001 (3) |
| C42 | 0.012 (4) | 0.018 (4) | 0.017 (4) | 0.004 (3) | −0.001 (3) | 0.000 (3) |
| C43 | 0.017 (4) | 0.016 (4) | 0.019 (4) | 0.006 (3) | 0.004 (3) | −0.001 (3) |
| C44 | 0.020 (4) | 0.019 (4) | 0.030 (4) | 0.007 (3) | 0.002 (3) | 0.002 (3) |
| C45 | 0.016 (4) | 0.025 (4) | 0.032 (4) | 0.013 (3) | −0.005 (3) | 0.001 (3) |
| C46 | 0.024 (4) | 0.017 (4) | 0.019 (4) | 0.008 (4) | −0.007 (3) | −0.001 (3) |
| C47 | 0.012 (4) | 0.017 (5) | 0.013 (5) | 0.005 (4) | 0.002 (3) | −0.007 (4) |
| C48 | 0.026 (4) | 0.017 (4) | 0.021 (4) | 0.005 (3) | 0.006 (4) | 0.002 (3) |
| C49 | 0.033 (4) | 0.024 (4) | 0.020 (4) | 0.011 (4) | 0.008 (3) | −0.001 (3) |
| C50 | 0.042 (5) | 0.029 (5) | 0.029 (4) | 0.013 (4) | 0.009 (4) | 0.013 (3) |
| C51 | 0.052 (5) | 0.044 (6) | 0.022 (4) | 0.021 (5) | 0.013 (4) | 0.011 (4) |
| C52 | 0.038 (5) | 0.028 (6) | 0.027 (5) | 0.009 (4) | 0.013 (4) | 0.006 (4) |
| C53 | 0.026 (4) | 0.023 (4) | 0.024 (4) | 0.006 (4) | 0.005 (3) | 0.003 (3) |
| C54 | 0.027 (4) | 0.024 (5) | 0.028 (4) | 0.010 (4) | 0.011 (3) | 0.003 (3) |
| C78 | 0.037 (5) | 0.033 (5) | 0.032 (4) | 0.017 (4) | 0.004 (4) | 0.003 (3) |
| C79 | 0.040 (5) | 0.032 (5) | 0.037 (5) | 0.015 (4) | −0.003 (4) | 0.012 (4) |
| C80 | 0.054 (6) | 0.024 (5) | 0.049 (6) | 0.013 (4) | 0.007 (4) | 0.011 (4) |
| C81 | 0.029 (4) | 0.041 (5) | 0.028 (4) | 0.023 (4) | −0.009 (4) | 0.005 (4) |
| C82 | 0.026 (4) | 0.024 (5) | 0.031 (5) | 0.011 (4) | 0.011 (3) | 0.005 (3) |
| C83 | 0.024 (4) | 0.029 (5) | 0.037 (5) | 0.008 (4) | 0.012 (4) | 0.003 (4) |
| C84 | 0.029 (4) | 0.027 (5) | 0.042 (5) | 0.014 (4) | 0.007 (4) | 0.004 (4) |
| C86 | 0.038 (4) | 0.052 (5) | 0.080 (5) | 0.010 (4) | 0.006 (3) | −0.021 (4) |
| C88 | 0.037 (4) | 0.031 (4) | 0.036 (4) | 0.008 (4) | 0.022 (4) | 0.000 (3) |
| C89 | 0.045 (5) | 0.047 (6) | 0.055 (5) | −0.007 (5) | 0.022 (4) | −0.018 (5) |
| C90 | 0.066 (7) | 0.057 (7) | 0.064 (6) | 0.049 (6) | 0.016 (5) | 0.013 (5) |
| C92 | 0.072 (8) | 0.070 (9) | 0.053 (7) | 0.008 (7) | 0.011 (6) | 0.006 (7) |
| C93 | 0.073 (7) | 0.100 (10) | 0.052 (7) | 0.010 (7) | 0.012 (5) | −0.024 (7) |
| C1S | 0.091 (5) | 0.133 (6) | 0.151 (7) | 0.078 (5) | 0.064 (5) | 0.041 (5) |
Geometric parameters (Å, º) top
| Ir—N1 | 2.121 (3) | C70B—C71B | 1.526 (13) |
| Ir—N2 | 2.135 (3) | C71B—H71C | 0.9900 |
| Ir—C19 | 2.020 (4) | C71B—H71D | 0.9901 |
| Ir—C1 | 2.017 (7) | C71B—C72B | 1.505 (11) |
| Ir—C1B | 2.013 (7) | C72B—H72C | 0.9895 |
| Ir—N3B | 2.142 (7) | C72B—H72D | 0.9902 |
| Ir—C37B | 2.045 (6) | C72B—C73B | 1.516 (15) |
| Ir—N3 | 2.128 (7) | C73B—H73C | 0.9908 |
| Ir—C37 | 1.998 (6) | C73B—H73D | 0.9899 |
| O2—C28 | 1.362 (4) | C73B—C74B | 1.525 (13) |
| O2—C68 | 1.434 (4) | C74B—H74D | 0.9800 |
| N1—C7 | 1.362 (4) | C74B—H74E | 0.9800 |
| N1—C11 | 1.343 (4) | C74B—H74F | 0.9800 |
| N2—C25 | 1.369 (4) | C77B—H77A | 0.9888 |
| N2—C29 | 1.327 (4) | C77B—H77B | 0.9899 |
| C7—C8 | 1.386 (5) | C77B—C78B | 1.508 (8) |
| C7—C6 | 1.505 (7) | C78B—H78A | 0.9898 |
| C7—C6B | 1.474 (7) | C78B—H78B | 0.9901 |
| C8—H8 | 0.9499 | C78B—C79B | 1.504 (10) |
| C8—C9 | 1.380 (5) | C79B—H79A | 0.9898 |
| C9—H9 | 0.9502 | C79B—H79B | 0.9899 |
| C9—C10 | 1.379 (5) | C79B—C80B | 1.511 (10) |
| C10—C11 | 1.386 (5) | C80B—H80A | 0.9805 |
| C10—O1 | 1.378 (11) | C80B—H80B | 0.9802 |
| C10—O1B | 1.397 (11) | C80B—H80C | 0.9802 |
| C11—H11 | 0.9495 | O3B—C46B | 1.366 (9) |
| C19—C20 | 1.411 (5) | O3B—C81B | 1.445 (9) |
| C19—C24 | 1.421 (5) | N3B—C43B | 1.376 (9) |
| C20—H20 | 0.9496 | N3B—C47B | 1.330 (9) |
| C20—C21 | 1.389 (5) | C37B—C38B | 1.420 (8) |
| C21—C22 | 1.394 (6) | C37B—C42B | 1.434 (8) |
| C21—C30 | 1.470 (5) | C38B—H38B | 0.9497 |
| C22—C23 | 1.379 (5) | C38B—C39B | 1.392 (9) |
| C22—C36 | 1.529 (5) | C39B—C40B | 1.399 (10) |
| C23—H23 | 0.9499 | C39B—C48B | 1.462 (9) |
| C23—C24 | 1.398 (5) | C40B—C41B | 1.371 (9) |
| C24—C25 | 1.460 (5) | C40B—C54B | 1.544 (9) |
| C25—C26 | 1.392 (5) | C41B—H41B | 0.9504 |
| C26—H26 | 0.9502 | C41B—C42B | 1.399 (8) |
| C26—C27 | 1.367 (5) | C42B—C43B | 1.463 (9) |
| C27—H27 | 0.9497 | C43B—C44B | 1.411 (8) |
| C27—C28 | 1.382 (5) | C44B—H44B | 0.9499 |
| C28—C29 | 1.385 (5) | C44B—C45B | 1.368 (9) |
| C29—H29 | 0.9506 | C45B—H45B | 0.9499 |
| C30—C31 | 1.395 (5) | C45B—C46B | 1.387 (10) |
| C30—C35 | 1.391 (6) | C46B—C47B | 1.390 (10) |
| C31—H31 | 0.9502 | C47B—H47B | 0.9503 |
| C31—C32 | 1.388 (5) | C48B—C49B | 1.380 (10) |
| C32—H32 | 0.9500 | C48B—C53B | 1.395 (10) |
| C32—C33 | 1.377 (6) | C49B—H49B | 0.9497 |
| C33—H33 | 0.9497 | C49B—C50B | 1.399 (10) |
| C33—C34 | 1.386 (6) | C50B—H50B | 0.9499 |
| C34—H34 | 0.9501 | C50B—C51B | 1.382 (11) |
| C34—C35 | 1.385 (5) | C51B—H51B | 0.9497 |
| C35—C36 | 1.524 (6) | C51B—C52B | 1.383 (11) |
| C36—C75 | 1.534 (6) | C52B—H52B | 0.9500 |
| C36—C69 | 1.573 (10) | C52B—C53B | 1.402 (9) |
| C36—C69B | 1.603 (11) | C53B—C54B | 1.524 (11) |
| C67—H67A | 0.9805 | C54B—C82B | 1.542 (11) |
| C67—H67B | 0.9804 | C54B—C88B | 1.534 (9) |
| C67—H67C | 0.9797 | C81B—H81A | 0.9800 |
| C67—H67D | 0.9803 | C81B—H81B | 0.9800 |
| C67—H67E | 0.9801 | C81B—H81C | 0.9800 |
| C67—H67F | 0.9798 | C82B—H82A | 0.9899 |
| C67—C66 | 1.639 (16) | C82B—H82B | 0.9900 |
| C67—C66B | 1.425 (17) | C82B—C83B | 1.531 (13) |
| C68—H68A | 0.9800 | C83B—H83A | 0.9897 |
| C68—H68B | 0.9800 | C83B—H83B | 0.9898 |
| C68—H68C | 0.9800 | C83B—C84B | 1.522 (11) |
| C75—H75A | 0.9900 | C84B—H84A | 0.9900 |
| C75—H75B | 0.9902 | C84B—H84B | 0.9900 |
| C75—C76 | 1.519 (5) | C84B—C85B | 1.357 (11) |
| C76—H76A | 0.9899 | C85B—H85A | 0.9900 |
| C76—H76B | 0.9899 | C85B—H85B | 0.9900 |
| C76—C77B | 1.476 (7) | C85B—C86B | 1.535 (12) |
| C76—C77 | 1.572 (7) | C86B—H86A | 0.9900 |
| O1—C55 | 1.426 (12) | C86B—H86B | 0.9900 |
| C1—C2 | 1.392 (9) | C86B—C87B | 1.499 (13) |
| C1—C6 | 1.418 (9) | C87B—H87A | 0.9800 |
| C2—H2 | 0.9500 | C87B—H87B | 0.9800 |
| C2—C3 | 1.385 (9) | C87B—H87C | 0.9800 |
| C3—C4 | 1.392 (8) | C88B—H88A | 0.9900 |
| C3—C12 | 1.474 (8) | C88B—H88B | 0.9900 |
| C4—C5 | 1.370 (8) | C88B—C89B | 1.519 (8) |
| C4—C18 | 1.550 (8) | C89B—H89A | 0.9900 |
| C5—H5 | 0.9500 | C89B—H89B | 0.9900 |
| C5—C6 | 1.418 (8) | C89B—C90B | 1.515 (8) |
| C12—C13 | 1.386 (9) | C90B—H90A | 0.9900 |
| C12—C17 | 1.396 (8) | C90B—H90B | 0.9900 |
| C13—H13 | 0.9500 | C90B—C91B | 1.524 (9) |
| C13—C14 | 1.375 (9) | C91B—H91A | 0.9900 |
| C14—H14 | 0.9500 | C91B—H91B | 0.9900 |
| C14—C15 | 1.395 (9) | C91B—C92B | 1.544 (10) |
| C15—H15 | 0.9502 | C92B—H92A | 0.9900 |
| C15—C16 | 1.372 (9) | C92B—H92B | 0.9900 |
| C16—H16 | 0.9498 | C92B—C93B | 1.654 (10) |
| C16—C17 | 1.387 (8) | C93B—H93A | 0.9800 |
| C17—C18 | 1.529 (9) | C93B—H93B | 0.9800 |
| C18—C56 | 1.539 (11) | C93B—H93C | 0.9800 |
| C18—C62 | 1.555 (10) | O3—C46 | 1.359 (9) |
| C55—H55A | 0.9800 | O3—C81 | 1.437 (8) |
| C55—H55B | 0.9800 | N3—C43 | 1.375 (9) |
| C55—H55C | 0.9800 | N3—C47 | 1.320 (9) |
| C56—H56A | 0.9903 | C37—C38 | 1.388 (8) |
| C56—H56B | 0.9899 | C37—C42 | 1.422 (9) |
| C56—C57 | 1.522 (10) | C38—H38 | 0.9503 |
| C57—H57A | 0.9898 | C38—C39 | 1.383 (9) |
| C57—H57B | 0.9907 | C39—C40 | 1.394 (10) |
| C57—C58 | 1.531 (10) | C39—C48 | 1.463 (9) |
| C58—H58A | 0.9898 | C40—C41 | 1.383 (9) |
| C58—H58B | 0.9896 | C40—C54 | 1.550 (10) |
| C58—C59 | 1.486 (13) | C41—H41 | 0.9505 |
| C59—H59A | 0.9897 | C41—C42 | 1.413 (8) |
| C59—H59B | 0.9899 | C42—C43 | 1.447 (9) |
| C59—C60 | 1.619 (12) | C43—C44 | 1.405 (8) |
| C60—H60A | 0.9901 | C44—H44 | 0.9502 |
| C60—H60B | 0.9903 | C44—C45 | 1.369 (9) |
| C60—C61 | 1.505 (10) | C45—H45 | 0.9495 |
| C61—H61A | 0.9800 | C45—C46 | 1.386 (10) |
| C61—H61B | 0.9800 | C46—C47 | 1.403 (10) |
| C61—H61C | 0.9800 | C47—H47 | 0.9500 |
| C62—H62A | 0.9898 | C48—C49 | 1.393 (10) |
| C62—H62B | 0.9906 | C48—C53 | 1.386 (10) |
| C62—C63 | 1.522 (10) | C49—H49 | 0.9500 |
| C63—H63A | 0.9901 | C49—C50 | 1.389 (9) |
| C63—H63B | 0.9900 | C50—H50 | 0.9497 |
| C63—C64 | 1.517 (11) | C50—C51 | 1.378 (10) |
| C64—H64A | 0.9905 | C51—H51 | 0.9501 |
| C64—H64B | 0.9900 | C51—C52 | 1.385 (12) |
| C64—C65 | 1.535 (11) | C52—H52 | 0.9501 |
| C65—H65A | 0.9900 | C52—C53 | 1.410 (10) |
| C65—H65B | 0.9899 | C53—C54 | 1.514 (11) |
| C65—C66 | 1.516 (15) | C54—C82 | 1.525 (12) |
| C66—H66A | 0.9895 | C54—C88 | 1.547 (9) |
| C66—H66B | 0.9901 | C77—H77C | 0.9897 |
| C69—H69A | 0.9895 | C77—H77D | 0.9900 |
| C69—H69B | 0.9900 | C77—C78 | 1.554 (8) |
| C69—C70 | 1.516 (11) | C78—H78C | 0.9899 |
| C70—H70A | 0.9898 | C78—H78D | 0.9904 |
| C70—H70B | 0.9912 | C78—C79 | 1.504 (10) |
| C70—C71 | 1.522 (13) | C79—H79C | 0.9899 |
| C71—H71A | 0.9904 | C79—H79D | 0.9901 |
| C71—H71B | 0.9895 | C79—C80 | 1.522 (11) |
| C71—C72 | 1.504 (13) | C80—H80D | 0.9799 |
| C72—H72A | 0.9903 | C80—H80E | 0.9802 |
| C72—H72B | 0.9897 | C80—H80F | 0.9802 |
| C72—C73 | 1.511 (14) | C81—H81D | 0.9800 |
| C73—H73A | 0.9898 | C81—H81E | 0.9800 |
| C73—H73B | 0.9907 | C81—H81F | 0.9800 |
| C73—C74 | 1.503 (13) | C82—H82C | 0.9902 |
| C74—H74A | 0.9800 | C82—H82D | 0.9899 |
| C74—H74B | 0.9800 | C82—C83 | 1.538 (12) |
| C74—H74C | 0.9800 | C83—H83C | 0.9905 |
| O1B—C55B | 1.422 (13) | C83—H83D | 0.9900 |
| C1B—C2B | 1.405 (9) | C83—C84 | 1.494 (11) |
| C1B—C6B | 1.431 (9) | C84—H84C | 0.9905 |
| C2B—H2B | 0.9500 | C84—H84D | 0.9902 |
| C2B—C3B | 1.394 (9) | C84—C85 | 1.556 (10) |
| C3B—C4B | 1.396 (9) | C85—H85C | 0.9900 |
| C3B—C12B | 1.468 (9) | C85—H85D | 0.9900 |
| C4B—C5B | 1.372 (8) | C85—C86 | 1.447 (11) |
| C4B—C18B | 1.543 (9) | C86—H86C | 0.9898 |
| C5B—H5B | 0.9497 | C86—H86D | 0.9897 |
| C5B—C6B | 1.405 (8) | C86—C87 | 1.524 (13) |
| C12B—C13B | 1.385 (9) | C87—H87D | 0.9796 |
| C12B—C17B | 1.399 (8) | C87—H87E | 0.9798 |
| C13B—H13B | 0.9500 | C87—H87F | 0.9806 |
| C13B—C14B | 1.384 (9) | C88—H88C | 0.9900 |
| C14B—H14B | 0.9500 | C88—H88D | 0.9900 |
| C14B—C15B | 1.387 (9) | C88—C89 | 1.556 (9) |
| C15B—H15B | 0.9497 | C89—H89C | 0.9900 |
| C15B—C16B | 1.392 (9) | C89—H89D | 0.9900 |
| C16B—H16B | 0.9508 | C89—C90 | 1.673 (10) |
| C16B—C17B | 1.382 (8) | C90—H90C | 0.9900 |
| C17B—C18B | 1.529 (9) | C90—H90D | 0.9900 |
| C18B—C56B | 1.541 (10) | C90—C91 | 1.384 (10) |
| C18B—C62B | 1.526 (12) | C91—H91C | 0.9900 |
| C55B—H55D | 0.9800 | C91—H91D | 0.9900 |
| C55B—H55E | 0.9800 | C91—C92 | 1.482 (11) |
| C55B—H55F | 0.9800 | C92—H92C | 0.9900 |
| C56B—H56C | 0.9904 | C92—H92D | 0.9900 |
| C56B—H56D | 0.9900 | C92—C93 | 1.502 (11) |
| C56B—C57B | 1.526 (11) | C93—H93D | 0.9800 |
| C57B—H57C | 0.9904 | C93—H93E | 0.9800 |
| C57B—H57D | 0.9900 | C93—H93F | 0.9800 |
| C57B—C58B | 1.520 (11) | C1S—H1SA | 0.9800 |
| C58B—H58C | 0.9901 | C1S—H1SB | 0.9800 |
| C58B—H58D | 0.9895 | C1S—H1SC | 0.9800 |
| C58B—C59B | 1.519 (11) | C1S—H1SD | 0.9800 |
| C59B—H59C | 0.9897 | C1S—H1SE | 0.9800 |
| C59B—H59D | 0.9899 | C1S—H1SF | 0.9800 |
| C59B—C60B | 1.514 (13) | C1S—C2S | 1.531 (6) |
| C60B—H60C | 0.9902 | C1S—C2S' | 1.518 (8) |
| C60B—H60D | 0.9898 | C2S—H2SA | 0.9900 |
| C60B—C61B | 1.430 (13) | C2S—H2SB | 0.9900 |
| C61B—H61D | 0.9800 | C2S—C3S | 1.570 (9) |
| C61B—H61E | 0.9800 | C3S—H3SA | 0.9900 |
| C61B—H61F | 0.9800 | C3S—H3SB | 0.9900 |
| C62B—H62C | 0.9892 | C3S—C4S | 1.543 (9) |
| C62B—H62D | 0.9892 | C4S—H4SA | 0.9900 |
| C62B—C63B | 1.516 (11) | C4S—H4SB | 0.9900 |
| C63B—H63C | 0.9901 | C4S—C5S | 1.561 (7) |
| C63B—H63D | 0.9902 | C5S—H5SA | 0.9800 |
| C63B—C64B | 1.537 (11) | C5S—H5SB | 0.9800 |
| C64B—H64C | 0.9908 | C5S—H5SC | 0.9800 |
| C64B—H64D | 0.9899 | C2S'—H2SC | 0.9900 |
| C64B—C65B | 1.528 (11) | C2S'—H2SD | 0.9900 |
| C65B—H65C | 0.9893 | C2S'—C3S' | 1.470 (9) |
| C65B—H65D | 0.9902 | C3S'—H3SC | 0.9900 |
| C65B—C66B | 1.520 (15) | C3S'—H3SD | 0.9900 |
| C66B—H66C | 0.9900 | C3S'—C4S' | 1.530 (7) |
| C66B—H66D | 0.9900 | C4S'—H4SC | 0.9900 |
| C69B—H69C | 0.9910 | C4S'—H4SD | 0.9900 |
| C69B—H69D | 0.9899 | C4S'—C5S' | 1.543 (7) |
| C69B—C70B | 1.510 (11) | C5S'—H5SD | 0.9800 |
| C70B—H70C | 0.9901 | C5S'—H5SE | 0.9800 |
| C70B—H70D | 0.9900 | C5S'—H5SF | 0.9800 |
| N1—Ir—N2 | 96.55 (10) | C70B—C69B—H69D | 105.4 |
| N1—Ir—N3B | 89.3 (3) | C69B—C70B—H70C | 108.8 |
| N1—Ir—N3 | 99.9 (3) | C69B—C70B—H70D | 109.4 |
| N2—Ir—N3B | 93.2 (2) | C69B—C70B—C71B | 112.2 (8) |
| C19—Ir—N1 | 173.31 (12) | H70C—C70B—H70D | 107.9 |
| C19—Ir—N2 | 79.44 (13) | C71B—C70B—H70C | 108.9 |
| C19—Ir—N3B | 96.3 (3) | C71B—C70B—H70D | 109.5 |
| C19—Ir—C37B | 98.0 (3) | C70B—C71B—H71C | 108.8 |
| C19—Ir—N3 | 86.1 (3) | C70B—C71B—H71D | 108.2 |
| C1—Ir—N1 | 81.7 (2) | H71C—C71B—H71D | 107.5 |
| C1—Ir—N2 | 86.6 (3) | C72B—C71B—C70B | 114.9 (8) |
| C1—Ir—C19 | 92.6 (2) | C72B—C71B—H71C | 108.8 |
| C1—Ir—N3 | 174.5 (3) | C72B—C71B—H71D | 108.4 |
| C1B—Ir—N1 | 77.9 (2) | C71B—C72B—H72C | 108.5 |
| C1B—Ir—N2 | 95.1 (3) | C71B—C72B—H72D | 108.9 |
| C1B—Ir—C19 | 97.0 (2) | C71B—C72B—C73B | 114.1 (9) |
| C1B—Ir—N3B | 165.4 (4) | H72C—C72B—H72D | 107.6 |
| C1B—Ir—C37B | 93.8 (3) | C73B—C72B—H72C | 108.8 |
| C37B—Ir—N1 | 86.7 (2) | C73B—C72B—H72D | 108.7 |
| C37B—Ir—N2 | 171.0 (2) | C72B—C73B—H73C | 108.8 |
| C37B—Ir—N3B | 78.4 (3) | C72B—C73B—H73D | 108.7 |
| N3—Ir—N2 | 98.4 (2) | C72B—C73B—C74B | 114.8 (10) |
| C37—Ir—N1 | 94.3 (2) | H73C—C73B—H73D | 107.6 |
| C37—Ir—N2 | 169.1 (2) | C74B—C73B—H73C | 108.2 |
| C37—Ir—C19 | 89.6 (3) | C74B—C73B—H73D | 108.6 |
| C37—Ir—C1 | 93.6 (3) | C73B—C74B—H74D | 109.5 |
| C37—Ir—N3 | 81.0 (3) | C73B—C74B—H74E | 109.5 |
| C28—O2—C68 | 116.5 (3) | C73B—C74B—H74F | 109.5 |
| C7—N1—Ir | 115.1 (2) | H74D—C74B—H74E | 109.5 |
| C11—N1—Ir | 125.8 (2) | H74D—C74B—H74F | 109.5 |
| C11—N1—C7 | 119.0 (3) | H74E—C74B—H74F | 109.5 |
| C25—N2—Ir | 114.2 (2) | C76—C77B—H77A | 110.6 |
| C29—N2—Ir | 126.0 (2) | C76—C77B—H77B | 111.2 |
| C29—N2—C25 | 119.8 (3) | C76—C77B—C78B | 105.3 (6) |
| N1—C7—C8 | 119.5 (3) | H77A—C77B—H77B | 108.9 |
| N1—C7—C6 | 110.9 (4) | C78B—C77B—H77A | 109.9 |
| N1—C7—C6B | 115.8 (4) | C78B—C77B—H77B | 110.9 |
| C8—C7—C6 | 128.6 (4) | C77B—C78B—H78A | 112.0 |
| C8—C7—C6B | 124.1 (4) | C77B—C78B—H78B | 108.2 |
| C7—C8—H8 | 119.1 | H78A—C78B—H78B | 108.1 |
| C9—C8—C7 | 121.7 (4) | C79B—C78B—C77B | 109.4 (6) |
| C9—C8—H8 | 119.3 | C79B—C78B—H78A | 109.6 |
| C8—C9—H9 | 121.2 | C79B—C78B—H78B | 109.4 |
| C10—C9—C8 | 118.0 (4) | C78B—C79B—H79A | 109.3 |
| C10—C9—H9 | 120.9 | C78B—C79B—H79B | 109.0 |
| C9—C10—C11 | 119.0 (3) | C78B—C79B—C80B | 112.3 (6) |
| C9—C10—O1B | 132.5 (6) | H79A—C79B—H79B | 107.9 |
| C11—C10—O1B | 107.4 (5) | C80B—C79B—H79A | 109.1 |
| O1—C10—C9 | 117.7 (5) | C80B—C79B—H79B | 109.1 |
| O1—C10—C11 | 122.8 (6) | C79B—C80B—H80A | 109.7 |
| N1—C11—C10 | 122.8 (3) | C79B—C80B—H80B | 109.4 |
| N1—C11—H11 | 118.5 | C79B—C80B—H80C | 109.3 |
| C10—C11—H11 | 118.7 | H80A—C80B—H80B | 109.5 |
| C20—C19—Ir | 128.2 (3) | H80A—C80B—H80C | 109.5 |
| C20—C19—C24 | 116.3 (3) | H80B—C80B—H80C | 109.5 |
| C24—C19—Ir | 115.5 (2) | C46B—O3B—C81B | 116.4 (6) |
| C19—C20—H20 | 119.5 | C43B—N3B—Ir | 114.8 (5) |
| C21—C20—C19 | 121.1 (4) | C47B—N3B—Ir | 125.6 (7) |
| C21—C20—H20 | 119.4 | C47B—N3B—C43B | 119.5 (8) |
| C20—C21—C22 | 121.2 (3) | C38B—C37B—Ir | 128.5 (5) |
| C20—C21—C30 | 130.7 (4) | C38B—C37B—C42B | 114.6 (5) |
| C22—C21—C30 | 108.0 (4) | C42B—C37B—Ir | 116.8 (4) |
| C21—C22—C36 | 111.4 (3) | C37B—C38B—H38B | 118.5 |
| C23—C22—C21 | 119.3 (4) | C39B—C38B—C37B | 121.9 (6) |
| C23—C22—C36 | 129.2 (4) | C39B—C38B—H38B | 119.6 |
| C22—C23—H23 | 120.0 | C38B—C39B—C40B | 120.6 (6) |
| C22—C23—C24 | 119.9 (4) | C38B—C39B—C48B | 130.6 (8) |
| C24—C23—H23 | 120.1 | C40B—C39B—C48B | 108.7 (6) |
| C19—C24—C25 | 115.9 (3) | C39B—C40B—C54B | 110.9 (6) |
| C23—C24—C19 | 122.1 (3) | C41B—C40B—C39B | 120.5 (6) |
| C23—C24—C25 | 122.0 (3) | C41B—C40B—C54B | 128.6 (6) |
| N2—C25—C24 | 114.9 (3) | C40B—C41B—H41B | 120.7 |
| N2—C25—C26 | 118.5 (3) | C40B—C41B—C42B | 118.8 (6) |
| C26—C25—C24 | 126.6 (3) | C42B—C41B—H41B | 120.5 |
| C25—C26—H26 | 118.7 | C37B—C42B—C43B | 114.0 (5) |
| C27—C26—C25 | 121.9 (3) | C41B—C42B—C37B | 123.6 (6) |
| C27—C26—H26 | 119.4 | C41B—C42B—C43B | 122.1 (6) |
| C26—C27—H27 | 120.7 | N3B—C43B—C42B | 115.9 (6) |
| C26—C27—C28 | 118.4 (3) | N3B—C43B—C44B | 118.3 (6) |
| C28—C27—H27 | 120.9 | C44B—C43B—C42B | 125.8 (6) |
| O2—C28—C27 | 125.8 (3) | C43B—C44B—H44B | 118.9 |
| O2—C28—C29 | 115.8 (3) | C45B—C44B—C43B | 121.5 (6) |
| C27—C28—C29 | 118.4 (3) | C45B—C44B—H44B | 119.6 |
| N2—C29—C28 | 122.9 (3) | C44B—C45B—H45B | 120.6 |
| N2—C29—H29 | 118.7 | C44B—C45B—C46B | 118.9 (7) |
| C28—C29—H29 | 118.3 | C46B—C45B—H45B | 120.5 |
| C31—C30—C21 | 130.6 (4) | O3B—C46B—C45B | 126.7 (7) |
| C35—C30—C21 | 108.7 (4) | O3B—C46B—C47B | 115.2 (7) |
| C35—C30—C31 | 120.7 (4) | C45B—C46B—C47B | 118.1 (8) |
| C30—C31—H31 | 121.1 | N3B—C47B—C46B | 123.5 (10) |
| C32—C31—C30 | 117.7 (4) | N3B—C47B—H47B | 118.3 |
| C32—C31—H31 | 121.3 | C46B—C47B—H47B | 118.2 |
| C31—C32—H32 | 119.0 | C49B—C48B—C39B | 131.2 (8) |
| C33—C32—C31 | 121.8 (4) | C49B—C48B—C53B | 120.3 (7) |
| C33—C32—H32 | 119.2 | C53B—C48B—C39B | 108.5 (7) |
| C32—C33—H33 | 119.8 | C48B—C49B—H49B | 120.2 |
| C32—C33—C34 | 120.3 (4) | C48B—C49B—C50B | 119.1 (8) |
| C34—C33—H33 | 119.8 | C50B—C49B—H49B | 120.7 |
| C33—C34—H34 | 120.3 | C49B—C50B—H50B | 119.5 |
| C35—C34—C33 | 118.8 (4) | C51B—C50B—C49B | 120.4 (8) |
| C35—C34—H34 | 120.9 | C51B—C50B—H50B | 120.0 |
| C30—C35—C36 | 111.3 (3) | C50B—C51B—H51B | 119.4 |
| C34—C35—C30 | 120.7 (4) | C50B—C51B—C52B | 121.1 (8) |
| C34—C35—C36 | 128.0 (4) | C52B—C51B—H51B | 119.5 |
| C22—C36—C75 | 113.3 (4) | C51B—C52B—H52B | 120.5 |
| C22—C36—C69 | 114.1 (5) | C51B—C52B—C53B | 118.5 (7) |
| C22—C36—C69B | 107.8 (5) | C53B—C52B—H52B | 121.0 |
| C35—C36—C22 | 100.5 (3) | C48B—C53B—C52B | 120.5 (8) |
| C35—C36—C75 | 112.2 (3) | C48B—C53B—C54B | 111.8 (6) |
| C35—C36—C69 | 121.0 (5) | C52B—C53B—C54B | 127.8 (7) |
| C35—C36—C69B | 102.1 (4) | C53B—C54B—C40B | 100.1 (6) |
| C75—C36—C69 | 96.5 (4) | C53B—C54B—C82B | 111.5 (7) |
| C75—C36—C69B | 118.9 (4) | C53B—C54B—C88B | 111.9 (6) |
| H67A—C67—H67B | 109.4 | C82B—C54B—C40B | 112.0 (6) |
| H67A—C67—H67C | 109.5 | C88B—C54B—C40B | 113.1 (6) |
| H67B—C67—H67C | 109.5 | C88B—C54B—C82B | 108.2 (6) |
| H67D—C67—H67E | 109.4 | O3B—C81B—H81A | 109.5 |
| H67D—C67—H67F | 109.5 | O3B—C81B—H81B | 109.5 |
| H67E—C67—H67F | 109.5 | O3B—C81B—H81C | 109.5 |
| C66—C67—H67A | 109.4 | H81A—C81B—H81B | 109.5 |
| C66—C67—H67B | 109.4 | H81A—C81B—H81C | 109.5 |
| C66—C67—H67C | 109.6 | H81B—C81B—H81C | 109.5 |
| C66B—C67—H67D | 109.3 | C54B—C82B—H82A | 108.0 |
| C66B—C67—H67E | 109.7 | C54B—C82B—H82B | 108.7 |
| C66B—C67—H67F | 109.4 | H82A—C82B—H82B | 107.3 |
| O2—C68—H68A | 109.5 | C83B—C82B—C54B | 116.7 (8) |
| O2—C68—H68B | 109.5 | C83B—C82B—H82A | 107.4 |
| O2—C68—H68C | 109.5 | C83B—C82B—H82B | 108.5 |
| H68A—C68—H68B | 109.5 | C82B—C83B—H83A | 110.2 |
| H68A—C68—H68C | 109.5 | C82B—C83B—H83B | 109.1 |
| H68B—C68—H68C | 109.5 | H83A—C83B—H83B | 108.1 |
| C36—C75—H75A | 108.4 | C84B—C83B—C82B | 108.3 (9) |
| C36—C75—H75B | 108.1 | C84B—C83B—H83A | 104.7 |
| H75A—C75—H75B | 107.4 | C84B—C83B—H83B | 116.3 |
| C76—C75—C36 | 116.7 (3) | C83B—C84B—H84A | 106.8 |
| C76—C75—H75A | 108.0 | C83B—C84B—H84B | 106.8 |
| C76—C75—H75B | 108.0 | H84A—C84B—H84B | 106.7 |
| C75—C76—H76A | 108.9 | C85B—C84B—C83B | 122.1 (10) |
| C75—C76—H76B | 108.6 | C85B—C84B—H84A | 106.8 |
| C75—C76—C77 | 119.1 (5) | C85B—C84B—H84B | 106.8 |
| H76A—C76—H76B | 107.7 | C84B—C85B—H85A | 108.4 |
| C77B—C76—C75 | 106.6 (5) | C84B—C85B—H85B | 108.4 |
| C77B—C76—H76A | 114.4 | C84B—C85B—C86B | 115.7 (9) |
| C77B—C76—H76B | 110.5 | H85A—C85B—H85B | 107.4 |
| C77—C76—H76A | 104.6 | C86B—C85B—H85A | 108.4 |
| C77—C76—H76B | 107.4 | C86B—C85B—H85B | 108.4 |
| C10—O1—C55 | 124.1 (9) | C85B—C86B—H86A | 107.8 |
| C2—C1—Ir | 131.1 (6) | C85B—C86B—H86B | 107.8 |
| C2—C1—C6 | 117.4 (7) | H86A—C86B—H86B | 107.1 |
| C6—C1—Ir | 111.4 (5) | C87B—C86B—C85B | 118.2 (8) |
| C1—C2—H2 | 119.8 | C87B—C86B—H86A | 107.8 |
| C3—C2—C1 | 120.5 (8) | C87B—C86B—H86B | 107.8 |
| C3—C2—H2 | 119.8 | C86B—C87B—H87A | 109.5 |
| C2—C3—C4 | 121.6 (7) | C86B—C87B—H87B | 109.5 |
| C2—C3—C12 | 130.0 (7) | C86B—C87B—H87C | 109.5 |
| C4—C3—C12 | 108.4 (6) | H87A—C87B—H87B | 109.5 |
| C3—C4—C18 | 111.3 (6) | H87A—C87B—H87C | 109.5 |
| C5—C4—C3 | 120.0 (6) | H87B—C87B—H87C | 109.5 |
| C5—C4—C18 | 128.7 (6) | C54B—C88B—H88A | 107.9 |
| C4—C5—H5 | 120.5 | C54B—C88B—H88B | 107.9 |
| C4—C5—C6 | 118.9 (6) | H88A—C88B—H88B | 107.2 |
| C6—C5—H5 | 120.6 | C89B—C88B—C54B | 117.5 (6) |
| C1—C6—C7 | 120.0 (6) | C89B—C88B—H88A | 107.9 |
| C1—C6—C5 | 121.5 (6) | C89B—C88B—H88B | 107.9 |
| C5—C6—C7 | 117.7 (6) | C88B—C89B—H89A | 109.0 |
| C13—C12—C3 | 131.4 (7) | C88B—C89B—H89B | 109.0 |
| C13—C12—C17 | 119.9 (7) | H89A—C89B—H89B | 107.8 |
| C17—C12—C3 | 108.6 (6) | C90B—C89B—C88B | 112.9 (5) |
| C12—C13—H13 | 120.3 | C90B—C89B—H89A | 109.0 |
| C14—C13—C12 | 119.5 (8) | C90B—C89B—H89B | 109.0 |
| C14—C13—H13 | 120.3 | C89B—C90B—H90A | 108.7 |
| C13—C14—H14 | 119.7 | C89B—C90B—H90B | 108.7 |
| C13—C14—C15 | 120.5 (9) | C89B—C90B—C91B | 114.2 (6) |
| C15—C14—H14 | 119.7 | H90A—C90B—H90B | 107.6 |
| C14—C15—H15 | 119.1 | C91B—C90B—H90A | 108.7 |
| C16—C15—C14 | 120.3 (8) | C91B—C90B—H90B | 108.7 |
| C16—C15—H15 | 120.0 | C90B—C91B—H91A | 108.2 |
| C15—C16—H16 | 120.7 | C90B—C91B—H91B | 108.2 |
| C15—C16—C17 | 119.5 (7) | C90B—C91B—C92B | 116.5 (7) |
| C17—C16—H16 | 119.8 | H91A—C91B—H91B | 107.3 |
| C12—C17—C18 | 111.6 (6) | C92B—C91B—H91A | 108.2 |
| C16—C17—C12 | 120.2 (6) | C92B—C91B—H91B | 108.2 |
| C16—C17—C18 | 128.2 (6) | C91B—C92B—H92A | 112.6 |
| C4—C18—C62 | 110.8 (6) | C91B—C92B—H92B | 112.6 |
| C17—C18—C4 | 100.1 (5) | C91B—C92B—C93B | 95.7 (7) |
| C17—C18—C56 | 112.8 (6) | H92A—C92B—H92B | 110.1 |
| C17—C18—C62 | 112.1 (7) | C93B—C92B—H92A | 112.6 |
| C56—C18—C4 | 111.0 (6) | C93B—C92B—H92B | 112.6 |
| C56—C18—C62 | 109.8 (6) | C92B—C93B—H93A | 109.5 |
| O1—C55—H55A | 109.5 | C92B—C93B—H93B | 109.5 |
| O1—C55—H55B | 109.5 | C92B—C93B—H93C | 109.5 |
| O1—C55—H55C | 109.5 | H93A—C93B—H93B | 109.5 |
| H55A—C55—H55B | 109.5 | H93A—C93B—H93C | 109.5 |
| H55A—C55—H55C | 109.5 | H93B—C93B—H93C | 109.5 |
| H55B—C55—H55C | 109.5 | C46—O3—C81 | 116.2 (6) |
| C18—C56—H56A | 108.8 | C43—N3—Ir | 112.4 (5) |
| C18—C56—H56B | 108.3 | C47—N3—Ir | 125.9 (6) |
| H56A—C56—H56B | 107.6 | C47—N3—C43 | 121.7 (7) |
| C57—C56—C18 | 114.7 (7) | C38—C37—Ir | 127.1 (5) |
| C57—C56—H56A | 108.9 | C38—C37—C42 | 119.1 (6) |
| C57—C56—H56B | 108.3 | C42—C37—Ir | 113.9 (5) |
| C56—C57—H57A | 108.9 | C37—C38—H38 | 120.3 |
| C56—C57—H57B | 109.4 | C39—C38—C37 | 119.8 (6) |
| C56—C57—C58 | 112.0 (6) | C39—C38—H38 | 119.9 |
| H57A—C57—H57B | 107.9 | C38—C39—C40 | 120.9 (7) |
| C58—C57—H57A | 109.1 | C38—C39—C48 | 130.2 (8) |
| C58—C57—H57B | 109.4 | C40—C39—C48 | 108.9 (6) |
| C57—C58—H58A | 107.7 | C39—C40—C54 | 110.1 (6) |
| C57—C58—H58B | 108.0 | C41—C40—C39 | 121.4 (6) |
| H58A—C58—H58B | 107.2 | C41—C40—C54 | 128.4 (7) |
| C59—C58—C57 | 118.0 (7) | C40—C41—H41 | 121.2 |
| C59—C58—H58A | 107.4 | C40—C41—C42 | 117.6 (6) |
| C59—C58—H58B | 108.1 | C42—C41—H41 | 121.2 |
| C58—C59—H59A | 108.9 | C37—C42—C43 | 117.0 (5) |
| C58—C59—H59B | 109.2 | C41—C42—C37 | 121.1 (6) |
| C58—C59—C60 | 113.1 (7) | C41—C42—C43 | 121.9 (6) |
| H59A—C59—H59B | 107.6 | N3—C43—C42 | 115.4 (6) |
| C60—C59—H59A | 108.5 | N3—C43—C44 | 116.7 (6) |
| C60—C59—H59B | 109.3 | C44—C43—C42 | 127.8 (6) |
| C59—C60—H60A | 108.3 | C43—C44—H44 | 118.5 |
| C59—C60—H60B | 108.0 | C45—C44—C43 | 122.4 (6) |
| H60A—C60—H60B | 107.4 | C45—C44—H44 | 119.1 |
| C61—C60—C59 | 115.7 (7) | C44—C45—H45 | 120.8 |
| C61—C60—H60A | 108.7 | C44—C45—C46 | 119.0 (6) |
| C61—C60—H60B | 108.4 | C46—C45—H45 | 120.3 |
| C60—C61—H61A | 109.5 | O3—C46—C45 | 127.5 (7) |
| C60—C61—H61B | 109.5 | O3—C46—C47 | 114.7 (8) |
| C60—C61—H61C | 109.5 | C45—C46—C47 | 117.8 (7) |
| H61A—C61—H61B | 109.5 | N3—C47—C46 | 122.3 (8) |
| H61A—C61—H61C | 109.5 | N3—C47—H47 | 118.8 |
| H61B—C61—H61C | 109.5 | C46—C47—H47 | 118.8 |
| C18—C62—H62A | 108.3 | C49—C48—C39 | 130.7 (7) |
| C18—C62—H62B | 108.7 | C53—C48—C39 | 108.5 (7) |
| H62A—C62—H62B | 107.5 | C53—C48—C49 | 120.8 (7) |
| C63—C62—C18 | 115.3 (7) | C48—C49—H49 | 120.6 |
| C63—C62—H62A | 108.0 | C50—C49—C48 | 118.8 (7) |
| C63—C62—H62B | 108.7 | C50—C49—H49 | 120.6 |
| C62—C63—H63A | 108.9 | C49—C50—H50 | 119.6 |
| C62—C63—H63B | 108.3 | C51—C50—C49 | 120.7 (7) |
| H63A—C63—H63B | 107.6 | C51—C50—H50 | 119.7 |
| C64—C63—C62 | 114.3 (8) | C50—C51—H51 | 119.2 |
| C64—C63—H63A | 109.2 | C50—C51—C52 | 121.2 (8) |
| C64—C63—H63B | 108.3 | C52—C51—H51 | 119.6 |
| C63—C64—H64A | 107.8 | C51—C52—H52 | 120.7 |
| C63—C64—H64B | 108.0 | C51—C52—C53 | 118.4 (8) |
| C63—C64—C65 | 116.8 (7) | C53—C52—H52 | 120.8 |
| H64A—C64—H64B | 107.4 | C48—C53—C52 | 120.1 (8) |
| C65—C64—H64A | 107.9 | C48—C53—C54 | 111.9 (7) |
| C65—C64—H64B | 108.6 | C52—C53—C54 | 128.0 (8) |
| C64—C65—H65A | 108.6 | C53—C54—C40 | 100.5 (6) |
| C64—C65—H65B | 108.9 | C53—C54—C82 | 112.8 (7) |
| H65A—C65—H65B | 107.6 | C53—C54—C88 | 109.7 (7) |
| C66—C65—C64 | 113.9 (9) | C82—C54—C40 | 111.3 (7) |
| C66—C65—H65A | 108.2 | C82—C54—C88 | 110.8 (6) |
| C66—C65—H65B | 109.4 | C88—C54—C40 | 111.4 (6) |
| C67—C66—H66A | 108.7 | C76—C77—H77C | 107.3 |
| C67—C66—H66B | 108.6 | C76—C77—H77D | 106.7 |
| C65—C66—C67 | 114.3 (12) | H77C—C77—H77D | 106.8 |
| C65—C66—H66A | 109.4 | C78—C77—C76 | 120.8 (7) |
| C65—C66—H66B | 108.1 | C78—C77—H77C | 107.6 |
| H66A—C66—H66B | 107.5 | C78—C77—H77D | 106.9 |
| C36—C69—H69A | 110.7 | C77—C78—H78C | 106.9 |
| C36—C69—H69B | 110.7 | C77—C78—H78D | 110.4 |
| H69A—C69—H69B | 108.8 | H78C—C78—H78D | 106.1 |
| C70—C69—C36 | 105.3 (7) | C79—C78—C77 | 121.9 (7) |
| C70—C69—H69A | 110.8 | C79—C78—H78C | 104.9 |
| C70—C69—H69B | 110.5 | C79—C78—H78D | 105.5 |
| C69—C70—H70A | 108.7 | C78—C79—H79C | 108.6 |
| C69—C70—H70B | 108.9 | C78—C79—H79D | 109.0 |
| C69—C70—C71 | 113.7 (8) | C78—C79—C80 | 114.2 (7) |
| H70A—C70—H70B | 107.6 | H79C—C79—H79D | 107.6 |
| C71—C70—H70A | 109.1 | C80—C79—H79C | 108.8 |
| C71—C70—H70B | 108.7 | C80—C79—H79D | 108.4 |
| C70—C71—H71A | 109.0 | C79—C80—H80D | 109.6 |
| C70—C71—H71B | 108.6 | C79—C80—H80E | 109.2 |
| H71A—C71—H71B | 107.7 | C79—C80—H80F | 109.7 |
| C72—C71—C70 | 114.1 (8) | H80D—C80—H80E | 109.5 |
| C72—C71—H71A | 108.6 | H80D—C80—H80F | 109.5 |
| C72—C71—H71B | 108.6 | H80E—C80—H80F | 109.4 |
| C71—C72—H72A | 108.1 | O3—C81—H81D | 109.5 |
| C71—C72—H72B | 108.1 | O3—C81—H81E | 109.5 |
| C71—C72—C73 | 116.5 (9) | O3—C81—H81F | 109.5 |
| H72A—C72—H72B | 107.4 | H81D—C81—H81E | 109.5 |
| C73—C72—H72A | 107.9 | H81D—C81—H81F | 109.5 |
| C73—C72—H72B | 108.6 | H81E—C81—H81F | 109.5 |
| C72—C73—H73A | 108.4 | C54—C82—H82C | 108.7 |
| C72—C73—H73B | 109.2 | C54—C82—H82D | 108.6 |
| H73A—C73—H73B | 107.7 | C54—C82—C83 | 114.8 (7) |
| C74—C73—C72 | 113.7 (10) | H82C—C82—H82D | 107.6 |
| C74—C73—H73A | 109.1 | C83—C82—H82C | 108.4 |
| C74—C73—H73B | 108.6 | C83—C82—H82D | 108.5 |
| C73—C74—H74A | 109.5 | C82—C83—H83C | 108.1 |
| C73—C74—H74B | 109.5 | C82—C83—H83D | 108.4 |
| C73—C74—H74C | 109.5 | H83C—C83—H83D | 107.4 |
| H74A—C74—H74B | 109.5 | C84—C83—C82 | 116.0 (8) |
| H74A—C74—H74C | 109.5 | C84—C83—H83C | 108.3 |
| H74B—C74—H74C | 109.5 | C84—C83—H83D | 108.4 |
| C10—O1B—C55B | 109.7 (8) | C83—C84—H84C | 109.0 |
| C2B—C1B—Ir | 125.6 (6) | C83—C84—H84D | 109.1 |
| C2B—C1B—C6B | 115.7 (7) | C83—C84—C85 | 114.1 (8) |
| C6B—C1B—Ir | 118.6 (5) | H84C—C84—H84D | 107.8 |
| C1B—C2B—H2B | 119.2 | C85—C84—H84C | 112.9 |
| C3B—C2B—C1B | 121.6 (8) | C85—C84—H84D | 103.7 |
| C3B—C2B—H2B | 119.2 | C84—C85—H85C | 107.8 |
| C2B—C3B—C4B | 120.7 (7) | C84—C85—H85D | 107.8 |
| C2B—C3B—C12B | 131.1 (7) | H85C—C85—H85D | 107.1 |
| C4B—C3B—C12B | 108.1 (6) | C86—C85—C84 | 118.0 (9) |
| C3B—C4B—C18B | 111.2 (6) | C86—C85—H85C | 107.8 |
| C5B—C4B—C3B | 120.2 (6) | C86—C85—H85D | 107.8 |
| C5B—C4B—C18B | 128.5 (6) | C85—C86—H86C | 113.4 |
| C4B—C5B—H5B | 120.7 | C85—C86—H86D | 105.8 |
| C4B—C5B—C6B | 119.0 (6) | C85—C86—C87 | 112.4 (9) |
| C6B—C5B—H5B | 120.3 | H86C—C86—H86D | 107.4 |
| C1B—C6B—C7 | 111.1 (6) | C87—C86—H86C | 109.3 |
| C5B—C6B—C7 | 125.5 (6) | C87—C86—H86D | 108.3 |
| C5B—C6B—C1B | 122.7 (6) | C86—C87—H87D | 108.6 |
| C13B—C12B—C3B | 130.6 (7) | C86—C87—H87E | 110.5 |
| C13B—C12B—C17B | 120.2 (7) | C86—C87—H87F | 109.4 |
| C17B—C12B—C3B | 109.2 (6) | H87D—C87—H87E | 109.5 |
| C12B—C13B—H13B | 120.6 | H87D—C87—H87F | 109.5 |
| C14B—C13B—C12B | 118.7 (8) | H87E—C87—H87F | 109.4 |
| C14B—C13B—H13B | 120.6 | C54—C88—H88C | 108.5 |
| C13B—C14B—H14B | 119.5 | C54—C88—H88D | 108.5 |
| C13B—C14B—C15B | 121.0 (9) | C54—C88—C89 | 115.0 (7) |
| C15B—C14B—H14B | 119.5 | H88C—C88—H88D | 107.5 |
| C14B—C15B—H15B | 119.2 | C89—C88—H88C | 108.5 |
| C14B—C15B—C16B | 120.7 (8) | C89—C88—H88D | 108.5 |
| C16B—C15B—H15B | 119.4 | C88—C89—H89C | 105.4 |
| C15B—C16B—H16B | 120.9 | C88—C89—H89D | 105.4 |
| C17B—C16B—C15B | 118.3 (7) | C88—C89—C90 | 127.4 (7) |
| C17B—C16B—H16B | 120.8 | H89C—C89—H89D | 106.0 |
| C12B—C17B—C18B | 110.9 (6) | C90—C89—H89C | 105.4 |
| C16B—C17B—C12B | 121.0 (6) | C90—C89—H89D | 105.4 |
| C16B—C17B—C18B | 128.0 (6) | C89—C90—H90C | 108.8 |
| C17B—C18B—C4B | 100.6 (6) | C89—C90—H90D | 108.8 |
| C17B—C18B—C56B | 110.6 (7) | H90C—C90—H90D | 107.7 |
| C56B—C18B—C4B | 112.5 (7) | C91—C90—C89 | 113.7 (9) |
| C62B—C18B—C4B | 112.0 (6) | C91—C90—H90C | 108.8 |
| C62B—C18B—C17B | 112.0 (7) | C91—C90—H90D | 108.8 |
| C62B—C18B—C56B | 109.0 (7) | C90—C91—H91C | 108.9 |
| O1B—C55B—H55D | 109.5 | C90—C91—H91D | 108.9 |
| O1B—C55B—H55E | 109.5 | C90—C91—C92 | 113.2 (10) |
| O1B—C55B—H55F | 109.5 | H91C—C91—H91D | 107.7 |
| H55D—C55B—H55E | 109.5 | C92—C91—H91C | 108.9 |
| H55D—C55B—H55F | 109.5 | C92—C91—H91D | 108.9 |
| H55E—C55B—H55F | 109.5 | C91—C92—H92C | 109.2 |
| C18B—C56B—H56C | 108.2 | C91—C92—H92D | 109.2 |
| C18B—C56B—H56D | 108.2 | C91—C92—C93 | 111.9 (10) |
| H56C—C56B—H56D | 107.4 | H92C—C92—H92D | 107.9 |
| C57B—C56B—C18B | 116.6 (7) | C93—C92—H92C | 109.2 |
| C57B—C56B—H56C | 108.3 | C93—C92—H92D | 109.2 |
| C57B—C56B—H56D | 107.9 | C92—C93—H93D | 109.5 |
| C56B—C57B—H57C | 109.0 | C92—C93—H93E | 109.5 |
| C56B—C57B—H57D | 108.7 | C92—C93—H93F | 109.5 |
| H57C—C57B—H57D | 107.7 | H93D—C93—H93E | 109.5 |
| C58B—C57B—C56B | 112.7 (8) | H93D—C93—H93F | 109.5 |
| C58B—C57B—H57C | 109.6 | H93E—C93—H93F | 109.5 |
| C58B—C57B—H57D | 109.1 | H1SA—C1S—H1SB | 109.5 |
| C57B—C58B—H58C | 108.4 | H1SA—C1S—H1SC | 109.5 |
| C57B—C58B—H58D | 109.3 | H1SB—C1S—H1SC | 109.5 |
| H58C—C58B—H58D | 107.5 | H1SD—C1S—H1SE | 109.5 |
| C59B—C58B—C57B | 114.5 (7) | H1SD—C1S—H1SF | 109.5 |
| C59B—C58B—H58C | 107.8 | H1SE—C1S—H1SF | 109.5 |
| C59B—C58B—H58D | 109.1 | C2S—C1S—H1SA | 109.5 |
| C58B—C59B—H59C | 107.1 | C2S—C1S—H1SB | 109.5 |
| C58B—C59B—H59D | 107.8 | C2S—C1S—H1SC | 109.5 |
| H59C—C59B—H59D | 107.1 | C2S'—C1S—H1SD | 109.5 |
| C60B—C59B—C58B | 119.4 (8) | C2S'—C1S—H1SE | 109.5 |
| C60B—C59B—H59C | 107.1 | C2S'—C1S—H1SF | 109.5 |
| C60B—C59B—H59D | 107.7 | C1S—C2S—H2SA | 110.0 |
| C59B—C60B—H60C | 108.0 | C1S—C2S—H2SB | 110.0 |
| C59B—C60B—H60D | 109.1 | C1S—C2S—C3S | 108.7 (8) |
| H60C—C60B—H60D | 107.4 | H2SA—C2S—H2SB | 108.3 |
| C61B—C60B—C59B | 116.3 (11) | C3S—C2S—H2SA | 110.0 |
| C61B—C60B—H60C | 108.4 | C3S—C2S—H2SB | 110.0 |
| C61B—C60B—H60D | 107.2 | C2S—C3S—H3SA | 109.3 |
| C60B—C61B—H61D | 109.5 | C2S—C3S—H3SB | 109.3 |
| C60B—C61B—H61E | 109.5 | H3SA—C3S—H3SB | 108.0 |
| C60B—C61B—H61F | 109.5 | C4S—C3S—C2S | 111.5 (9) |
| H61D—C61B—H61E | 109.5 | C4S—C3S—H3SA | 109.3 |
| H61D—C61B—H61F | 109.5 | C4S—C3S—H3SB | 109.3 |
| H61E—C61B—H61F | 109.5 | C3S—C4S—H4SA | 112.8 |
| C18B—C62B—H62C | 108.3 | C3S—C4S—H4SB | 112.8 |
| C18B—C62B—H62D | 108.3 | C3S—C4S—C5S | 94.5 (9) |
| H62C—C62B—H62D | 107.4 | H4SA—C4S—H4SB | 110.3 |
| C63B—C62B—C18B | 116.1 (7) | C5S—C4S—H4SA | 112.8 |
| C63B—C62B—H62C | 108.4 | C5S—C4S—H4SB | 112.8 |
| C63B—C62B—H62D | 108.0 | C4S—C5S—H5SA | 109.5 |
| C62B—C63B—H63C | 109.0 | C4S—C5S—H5SB | 109.5 |
| C62B—C63B—H63D | 108.5 | C4S—C5S—H5SC | 109.5 |
| C62B—C63B—C64B | 114.3 (7) | H5SA—C5S—H5SB | 109.5 |
| H63C—C63B—H63D | 107.7 | H5SA—C5S—H5SC | 109.5 |
| C64B—C63B—H63C | 109.2 | H5SB—C5S—H5SC | 109.5 |
| C64B—C63B—H63D | 108.0 | C1S—C2S'—H2SC | 103.4 |
| C63B—C64B—H64C | 109.0 | C1S—C2S'—H2SD | 103.4 |
| C63B—C64B—H64D | 108.0 | H2SC—C2S'—H2SD | 105.2 |
| H64C—C64B—H64D | 107.6 | C3S'—C2S'—C1S | 135.1 (10) |
| C65B—C64B—C63B | 114.8 (7) | C3S'—C2S'—H2SC | 103.4 |
| C65B—C64B—H64C | 108.7 | C3S'—C2S'—H2SD | 103.4 |
| C65B—C64B—H64D | 108.6 | C2S'—C3S'—H3SC | 108.1 |
| C64B—C65B—H65C | 108.7 | C2S'—C3S'—H3SD | 108.1 |
| C64B—C65B—H65D | 108.6 | C2S'—C3S'—C4S' | 116.7 (10) |
| H65C—C65B—H65D | 107.5 | H3SC—C3S'—H3SD | 107.3 |
| C66B—C65B—C64B | 114.8 (9) | C4S'—C3S'—H3SC | 108.1 |
| C66B—C65B—H65C | 108.2 | C4S'—C3S'—H3SD | 108.1 |
| C66B—C65B—H65D | 108.8 | C3S'—C4S'—H4SC | 106.3 |
| C67—C66B—C65B | 111.3 (12) | C3S'—C4S'—H4SD | 106.3 |
| C67—C66B—H66C | 109.4 | C3S'—C4S'—C5S' | 123.9 (12) |
| C67—C66B—H66D | 109.4 | H4SC—C4S'—H4SD | 106.4 |
| C65B—C66B—H66C | 109.4 | C5S'—C4S'—H4SC | 106.3 |
| C65B—C66B—H66D | 109.4 | C5S'—C4S'—H4SD | 106.3 |
| H66C—C66B—H66D | 108.0 | C4S'—C5S'—H5SD | 109.5 |
| C36—C69B—H69C | 105.9 | C4S'—C5S'—H5SE | 109.5 |
| C36—C69B—H69D | 105.5 | C4S'—C5S'—H5SF | 109.5 |
| H69C—C69B—H69D | 106.1 | H5SD—C5S'—H5SE | 109.5 |
| C70B—C69B—C36 | 126.6 (7) | H5SD—C5S'—H5SF | 109.5 |
| C70B—C69B—H69C | 105.9 | H5SE—C5S'—H5SF | 109.5 |
| Ir—N1—C7—C8 | 178.8 (3) | C3B—C4B—C18B—C17B | 0.6 (9) |
| Ir—N1—C7—C6 | 8.9 (5) | C3B—C4B—C18B—C56B | 118.3 (8) |
| Ir—N1—C7—C6B | −10.1 (5) | C3B—C4B—C18B—C62B | −118.5 (8) |
| Ir—N1—C11—C10 | −179.0 (3) | C3B—C12B—C13B—C14B | −179.9 (8) |
| Ir—N2—C25—C24 | 1.9 (3) | C3B—C12B—C17B—C16B | −179.8 (7) |
| Ir—N2—C25—C26 | 179.9 (2) | C3B—C12B—C17B—C18B | −2.3 (10) |
| Ir—N2—C29—C28 | −178.1 (2) | C4B—C3B—C12B—C13B | −178.4 (9) |
| Ir—C19—C20—C21 | 178.9 (3) | C4B—C3B—C12B—C17B | 2.6 (10) |
| Ir—C19—C24—C23 | 178.6 (3) | C4B—C5B—C6B—C7 | −169.5 (7) |
| Ir—C19—C24—C25 | −2.0 (4) | C4B—C5B—C6B—C1B | 0.2 (12) |
| Ir—C1—C2—C3 | −174.8 (7) | C4B—C18B—C56B—C57B | −63.7 (9) |
| Ir—C1—C6—C7 | 5.5 (9) | C4B—C18B—C62B—C63B | 63.4 (9) |
| Ir—C1—C6—C5 | 174.9 (6) | C5B—C4B—C18B—C17B | −179.2 (8) |
| Ir—C1B—C2B—C3B | −178.6 (6) | C5B—C4B—C18B—C56B | −61.5 (11) |
| Ir—C1B—C6B—C7 | −11.4 (9) | C5B—C4B—C18B—C62B | 61.7 (11) |
| Ir—C1B—C6B—C5B | 177.6 (6) | C6B—C7—C8—C9 | −169.2 (5) |
| Ir—N3B—C43B—C42B | −2.4 (10) | C6B—C1B—C2B—C3B | −0.6 (12) |
| Ir—N3B—C43B—C44B | 177.0 (6) | C12B—C3B—C4B—C5B | 177.8 (7) |
| Ir—N3B—C47B—C46B | −179.2 (9) | C12B—C3B—C4B—C18B | −2.0 (10) |
| Ir—C37B—C38B—C39B | −174.0 (6) | C12B—C13B—C14B—C15B | 0.3 (13) |
| Ir—C37B—C42B—C41B | 176.4 (6) | C12B—C17B—C18B—C4B | 1.0 (9) |
| Ir—C37B—C42B—C43B | 2.3 (9) | C12B—C17B—C18B—C56B | −118.0 (7) |
| Ir—N3—C43—C42 | 1.6 (10) | C12B—C17B—C18B—C62B | 120.2 (8) |
| Ir—N3—C43—C44 | 178.8 (5) | C13B—C12B—C17B—C16B | 1.1 (13) |
| Ir—N3—C47—C46 | −177.1 (9) | C13B—C12B—C17B—C18B | 178.7 (8) |
| Ir—C37—C38—C39 | −178.1 (6) | C13B—C14B—C15B—C16B | 0.4 (13) |
| Ir—C37—C42—C41 | 176.3 (6) | C14B—C15B—C16B—C17B | −0.4 (13) |
| Ir—C37—C42—C43 | −6.0 (9) | C15B—C16B—C17B—C12B | −0.4 (12) |
| O2—C28—C29—N2 | 179.1 (3) | C15B—C16B—C17B—C18B | −177.4 (8) |
| N1—C7—C8—C9 | 1.1 (6) | C16B—C17B—C18B—C4B | 178.4 (8) |
| N1—C7—C6—C1 | −9.8 (9) | C16B—C17B—C18B—C56B | 59.3 (11) |
| N1—C7—C6—C5 | −179.6 (6) | C16B—C17B—C18B—C62B | −62.5 (11) |
| N1—C7—C6B—C1B | 13.7 (8) | C17B—C12B—C13B—C14B | −1.1 (13) |
| N1—C7—C6B—C5B | −175.6 (6) | C17B—C18B—C56B—C57B | 47.8 (9) |
| N2—C25—C26—C27 | −1.7 (5) | C17B—C18B—C62B—C63B | −48.7 (9) |
| C7—N1—C11—C10 | 1.1 (5) | C18B—C4B—C5B—C6B | −178.9 (8) |
| C7—C8—C9—C10 | −0.7 (6) | C18B—C56B—C57B—C58B | −175.7 (7) |
| C8—C7—C6—C1 | −178.5 (6) | C18B—C62B—C63B—C64B | −176.5 (6) |
| C8—C7—C6—C5 | 11.7 (10) | C56B—C18B—C62B—C63B | −171.4 (7) |
| C8—C7—C6B—C1B | −175.7 (6) | C56B—C57B—C58B—C59B | 160.5 (8) |
| C8—C7—C6B—C5B | −5.0 (10) | C57B—C58B—C59B—C60B | 60.9 (12) |
| C8—C9—C10—C11 | 0.5 (6) | C58B—C59B—C60B—C61B | 74.1 (13) |
| C8—C9—C10—O1 | −171.1 (6) | C62B—C18B—C56B—C57B | 171.4 (7) |
| C8—C9—C10—O1B | 166.1 (6) | C62B—C63B—C64B—C65B | −55.0 (10) |
| C9—C10—C11—N1 | −0.7 (6) | C63B—C64B—C65B—C66B | −63.7 (11) |
| C9—C10—O1—C55 | −0.5 (12) | C64B—C65B—C66B—C67 | 178.1 (8) |
| C9—C10—O1B—C55B | 19.3 (12) | C69B—C36—C75—C76 | 176.9 (5) |
| C11—N1—C7—C8 | −1.2 (5) | C69B—C70B—C71B—C72B | 165.1 (10) |
| C11—N1—C7—C6 | −171.1 (4) | C70B—C71B—C72B—C73B | 171.6 (10) |
| C11—N1—C7—C6B | 169.9 (4) | C71B—C72B—C73B—C74B | −178.2 (11) |
| C11—C10—O1—C55 | −171.7 (8) | C77B—C78B—C79B—C80B | −173.0 (7) |
| C11—C10—O1B—C55B | −173.8 (8) | O3B—C46B—C47B—N3B | −178.9 (11) |
| C19—C20—C21—C22 | 2.2 (5) | N3B—C43B—C44B—C45B | 3.5 (12) |
| C19—C20—C21—C30 | −174.2 (3) | C37B—C38B—C39B—C40B | −2.5 (12) |
| C19—C24—C25—N2 | −0.1 (4) | C37B—C38B—C39B—C48B | 172.1 (8) |
| C19—C24—C25—C26 | −177.8 (3) | C37B—C42B—C43B—N3B | 0.2 (11) |
| C20—C19—C24—C23 | −2.1 (5) | C37B—C42B—C43B—C44B | −179.1 (7) |
| C20—C19—C24—C25 | 177.3 (3) | C38B—C37B—C42B—C41B | −0.7 (12) |
| C20—C21—C22—C23 | −1.8 (6) | C38B—C37B—C42B—C43B | −174.8 (7) |
| C20—C21—C22—C36 | 179.8 (3) | C38B—C39B—C40B—C41B | 0.0 (12) |
| C20—C21—C30—C31 | 1.1 (7) | C38B—C39B—C40B—C54B | 177.1 (7) |
| C20—C21—C30—C35 | 177.9 (4) | C38B—C39B—C48B—C49B | 5.0 (15) |
| C21—C22—C23—C24 | −0.6 (6) | C38B—C39B—C48B—C53B | −173.9 (8) |
| C21—C22—C36—C35 | 3.6 (4) | C39B—C40B—C41B—C42B | 1.9 (11) |
| C21—C22—C36—C75 | 123.4 (4) | C39B—C40B—C54B—C53B | −3.2 (8) |
| C21—C22—C36—C69 | −127.5 (5) | C39B—C40B—C54B—C82B | 115.0 (8) |
| C21—C22—C36—C69B | −102.8 (5) | C39B—C40B—C54B—C88B | −122.4 (7) |
| C21—C30—C31—C32 | 175.4 (4) | C39B—C48B—C49B—C50B | −175.3 (8) |
| C21—C30—C35—C34 | −176.4 (3) | C39B—C48B—C53B—C52B | 176.6 (7) |
| C21—C30—C35—C36 | 1.3 (4) | C39B—C48B—C53B—C54B | −3.5 (9) |
| C22—C21—C30—C31 | −175.7 (4) | C40B—C39B—C48B—C49B | −179.9 (8) |
| C22—C21—C30—C35 | 1.1 (4) | C40B—C39B—C48B—C53B | 1.2 (9) |
| C22—C23—C24—C19 | 2.6 (6) | C40B—C41B—C42B—C37B | −1.6 (12) |
| C22—C23—C24—C25 | −176.8 (3) | C40B—C41B—C42B—C43B | 172.1 (7) |
| C22—C36—C75—C76 | −54.9 (5) | C40B—C54B—C82B—C83B | −64.5 (10) |
| C22—C36—C69—C70 | 66.2 (9) | C40B—C54B—C88B—C89B | 50.1 (9) |
| C22—C36—C69B—C70B | 44.6 (11) | C41B—C40B—C54B—C53B | 173.6 (8) |
| C23—C22—C36—C35 | −174.6 (4) | C41B—C40B—C54B—C82B | −68.2 (10) |
| C23—C22—C36—C75 | −54.8 (5) | C41B—C40B—C54B—C88B | 54.4 (10) |
| C23—C22—C36—C69 | 54.3 (7) | C41B—C42B—C43B—N3B | −174.1 (8) |
| C23—C22—C36—C69B | 79.0 (6) | C41B—C42B—C43B—C44B | 6.6 (12) |
| C23—C24—C25—N2 | 179.3 (3) | C42B—C37B—C38B—C39B | 2.7 (11) |
| C23—C24—C25—C26 | 1.6 (5) | C42B—C43B—C44B—C45B | −177.2 (7) |
| C24—C19—C20—C21 | −0.3 (5) | C43B—N3B—C47B—C46B | 0.4 (19) |
| C24—C25—C26—C27 | 175.9 (3) | C43B—C44B—C45B—C46B | −2.0 (12) |
| C25—N2—C29—C28 | 1.0 (5) | C44B—C45B—C46B—O3B | 179.8 (7) |
| C25—C26—C27—C28 | 1.1 (5) | C44B—C45B—C46B—C47B | −0.3 (13) |
| C26—C27—C28—O2 | 179.8 (3) | C45B—C46B—C47B—N3B | 1.2 (18) |
| C26—C27—C28—C29 | 0.5 (5) | C47B—N3B—C43B—C42B | 178.0 (10) |
| C27—C28—C29—N2 | −1.6 (5) | C47B—N3B—C43B—C44B | −2.7 (14) |
| C29—N2—C25—C24 | −177.3 (3) | C48B—C39B—C40B—C41B | −175.6 (7) |
| C29—N2—C25—C26 | 0.7 (5) | C48B—C39B—C40B—C54B | 1.4 (9) |
| C30—C21—C22—C23 | 175.4 (3) | C48B—C49B—C50B—C51B | −2.0 (12) |
| C30—C21—C22—C36 | −3.0 (4) | C48B—C53B—C54B—C40B | 4.0 (8) |
| C30—C31—C32—C33 | 0.1 (6) | C48B—C53B—C54B—C82B | −114.6 (7) |
| C30—C35—C36—C22 | −2.9 (4) | C48B—C53B—C54B—C88B | 124.1 (7) |
| C30—C35—C36—C75 | −123.5 (4) | C49B—C48B—C53B—C52B | −2.4 (12) |
| C30—C35—C36—C69 | 123.7 (5) | C49B—C48B—C53B—C54B | 177.5 (7) |
| C30—C35—C36—C69B | 108.0 (5) | C49B—C50B—C51B—C52B | −0.7 (13) |
| C31—C30—C35—C34 | 0.8 (6) | C50B—C51B—C52B—C53B | 1.8 (12) |
| C31—C30—C35—C36 | 178.5 (3) | C51B—C52B—C53B—C48B | −0.2 (11) |
| C31—C32—C33—C34 | 1.1 (6) | C51B—C52B—C53B—C54B | 179.9 (8) |
| C32—C33—C34—C35 | −1.3 (6) | C52B—C53B—C54B—C40B | −176.0 (8) |
| C33—C34—C35—C30 | 0.4 (6) | C52B—C53B—C54B—C82B | 65.3 (10) |
| C33—C34—C35—C36 | −176.9 (4) | C52B—C53B—C54B—C88B | −55.9 (11) |
| C34—C35—C36—C22 | 174.6 (4) | C53B—C48B—C49B—C50B | 3.5 (12) |
| C34—C35—C36—C75 | 53.9 (5) | C53B—C54B—C82B—C83B | 46.7 (10) |
| C34—C35—C36—C69 | −58.8 (7) | C53B—C54B—C88B—C89B | −62.1 (9) |
| C34—C35—C36—C69B | −74.5 (6) | C54B—C40B—C41B—C42B | −174.6 (7) |
| C35—C30—C31—C32 | −1.0 (5) | C54B—C82B—C83B—C84B | 169.2 (8) |
| C35—C36—C75—C76 | 58.0 (5) | C54B—C88B—C89B—C90B | 173.3 (6) |
| C35—C36—C69—C70 | −53.9 (9) | C81B—O3B—C46B—C45B | 5.1 (12) |
| C35—C36—C69B—C70B | −60.7 (10) | C81B—O3B—C46B—C47B | −174.8 (9) |
| C36—C22—C23—C24 | 177.5 (4) | C82B—C54B—C88B—C89B | 174.8 (6) |
| C36—C75—C76—C77B | 178.7 (6) | C82B—C83B—C84B—C85B | −172.4 (10) |
| C36—C75—C76—C77 | −177.1 (5) | C83B—C84B—C85B—C86B | 175.2 (10) |
| C36—C69—C70—C71 | −176.9 (8) | C84B—C85B—C86B—C87B | −98.5 (12) |
| C36—C69B—C70B—C71B | 165.7 (8) | C88B—C54B—C82B—C83B | 170.1 (8) |
| C68—O2—C28—C27 | 10.9 (6) | C88B—C89B—C90B—C91B | −178.8 (6) |
| C68—O2—C28—C29 | −169.8 (3) | C89B—C90B—C91B—C92B | 177.5 (8) |
| C75—C36—C69—C70 | −174.6 (7) | C90B—C91B—C92B—C93B | −148.6 (7) |
| C75—C36—C69B—C70B | 175.3 (8) | O3—C46—C47—N3 | 178.5 (11) |
| C75—C76—C77B—C78B | −179.0 (6) | N3—C43—C44—C45 | −0.9 (11) |
| C75—C76—C77—C78 | −48.0 (11) | C37—C38—C39—C40 | 1.7 (11) |
| C76—C77B—C78B—C79B | 162.1 (7) | C37—C38—C39—C48 | −178.8 (8) |
| C76—C77—C78—C79 | −169.4 (8) | C37—C42—C43—N3 | 2.8 (11) |
| O1—C10—C11—N1 | 170.5 (6) | C37—C42—C43—C44 | −174.1 (7) |
| C1—C2—C3—C4 | −2.1 (13) | C38—C37—C42—C41 | −3.2 (11) |
| C1—C2—C3—C12 | 177.5 (8) | C38—C37—C42—C43 | 174.4 (7) |
| C2—C1—C6—C7 | −173.3 (7) | C38—C39—C40—C41 | −3.0 (11) |
| C2—C1—C6—C5 | −3.9 (13) | C38—C39—C40—C54 | 177.7 (7) |
| C2—C3—C4—C5 | 0.4 (13) | C38—C39—C48—C49 | −0.4 (14) |
| C2—C3—C4—C18 | 179.1 (7) | C38—C39—C48—C53 | −179.3 (8) |
| C2—C3—C12—C13 | 0.9 (16) | C39—C40—C41—C42 | 1.1 (11) |
| C2—C3—C12—C17 | −177.8 (8) | C39—C40—C54—C53 | 2.7 (8) |
| C3—C4—C5—C6 | −0.4 (12) | C39—C40—C54—C82 | 122.3 (7) |
| C3—C4—C18—C17 | −0.8 (9) | C39—C40—C54—C88 | −113.4 (8) |
| C3—C4—C18—C56 | 118.5 (8) | C39—C48—C49—C50 | −179.0 (8) |
| C3—C4—C18—C62 | −119.2 (7) | C39—C48—C53—C52 | 179.6 (7) |
| C3—C12—C13—C14 | −179.5 (8) | C39—C48—C53—C54 | 1.5 (9) |
| C3—C12—C17—C16 | 178.2 (7) | C40—C39—C48—C49 | 179.2 (8) |
| C3—C12—C17—C18 | −2.4 (10) | C40—C39—C48—C53 | 0.3 (9) |
| C4—C3—C12—C13 | −179.5 (9) | C40—C41—C42—C37 | 2.0 (11) |
| C4—C3—C12—C17 | 1.8 (10) | C40—C41—C42—C43 | −175.5 (7) |
| C4—C5—C6—C7 | 171.9 (6) | C40—C54—C82—C83 | −62.8 (9) |
| C4—C5—C6—C1 | 2.3 (12) | C40—C54—C88—C89 | 61.0 (10) |
| C4—C18—C56—C57 | −63.4 (8) | C41—C40—C54—C53 | −176.7 (8) |
| C4—C18—C62—C63 | 56.0 (9) | C41—C40—C54—C82 | −57.0 (11) |
| C5—C4—C18—C17 | 177.8 (8) | C41—C40—C54—C88 | 67.2 (11) |
| C5—C4—C18—C56 | −62.9 (11) | C41—C42—C43—N3 | −179.6 (8) |
| C5—C4—C18—C62 | 59.4 (11) | C41—C42—C43—C44 | 3.5 (12) |
| C6—C7—C8—C9 | 168.9 (5) | C42—C37—C38—C39 | 1.3 (11) |
| C6—C1—C2—C3 | 3.8 (13) | C42—C43—C44—C45 | 176.0 (7) |
| C12—C3—C4—C5 | −179.3 (7) | C43—N3—C47—C46 | 1 (2) |
| C12—C3—C4—C18 | −0.6 (10) | C43—C44—C45—C46 | −0.3 (11) |
| C12—C13—C14—C15 | 2.8 (13) | C44—C45—C46—O3 | −179.0 (8) |
| C12—C17—C18—C4 | 2.0 (9) | C44—C45—C46—C47 | 1.8 (13) |
| C12—C17—C18—C56 | −116.1 (8) | C45—C46—C47—N3 | −2.1 (19) |
| C12—C17—C18—C62 | 119.4 (7) | C47—N3—C43—C42 | −176.6 (11) |
| C13—C12—C17—C16 | −0.7 (13) | C47—N3—C43—C44 | 0.6 (15) |
| C13—C12—C17—C18 | 178.7 (7) | C48—C39—C40—C41 | 177.4 (7) |
| C13—C14—C15—C16 | −3.2 (13) | C48—C39—C40—C54 | −2.0 (9) |
| C14—C15—C16—C17 | 1.6 (13) | C48—C49—C50—C51 | 1.1 (12) |
| C15—C16—C17—C12 | 0.3 (12) | C48—C53—C54—C40 | −2.5 (9) |
| C15—C16—C17—C18 | −178.9 (8) | C48—C53—C54—C82 | −121.1 (7) |
| C16—C17—C18—C4 | −178.7 (8) | C48—C53—C54—C88 | 114.9 (7) |
| C16—C17—C18—C56 | 63.3 (11) | C49—C48—C53—C52 | 0.6 (12) |
| C16—C17—C18—C62 | −61.3 (11) | C49—C48—C53—C54 | −177.5 (7) |
| C17—C12—C13—C14 | −0.9 (13) | C49—C50—C51—C52 | −2.2 (13) |
| C17—C18—C56—C57 | 48.0 (9) | C50—C51—C52—C53 | 2.5 (14) |
| C17—C18—C62—C63 | −54.9 (9) | C51—C52—C53—C48 | −1.7 (13) |
| C18—C4—C5—C6 | −178.9 (8) | C51—C52—C53—C54 | 176.1 (8) |
| C18—C56—C57—C58 | 169.7 (6) | C52—C53—C54—C40 | 179.6 (8) |
| C18—C62—C63—C64 | −174.2 (6) | C52—C53—C54—C82 | 61.0 (11) |
| C56—C18—C62—C63 | 179.0 (7) | C52—C53—C54—C88 | −63.0 (11) |
| C56—C57—C58—C59 | −175.2 (7) | C53—C48—C49—C50 | −0.3 (12) |
| C57—C58—C59—C60 | −64.6 (10) | C53—C54—C82—C83 | 49.3 (9) |
| C58—C59—C60—C61 | 89.6 (9) | C53—C54—C88—C89 | −49.3 (9) |
| C62—C18—C56—C57 | 173.8 (6) | C54—C40—C41—C42 | −179.6 (7) |
| C62—C63—C64—C65 | −64.3 (11) | C54—C82—C83—C84 | 163.0 (7) |
| C63—C64—C65—C66 | −63.7 (12) | C54—C88—C89—C90 | 124.3 (9) |
| C64—C65—C66—C67 | −171.8 (8) | C77—C78—C79—C80 | 178.7 (8) |
| C69—C36—C75—C76 | −174.7 (5) | C81—O3—C46—C45 | 1.0 (13) |
| C69—C70—C71—C72 | −172.5 (10) | C81—O3—C46—C47 | −179.7 (10) |
| C70—C71—C72—C73 | −174.8 (10) | C82—C54—C88—C89 | −174.5 (7) |
| C71—C72—C73—C74 | −170.1 (11) | C82—C83—C84—C85 | −178.9 (8) |
| O1B—C10—C11—N1 | −169.6 (5) | C83—C84—C85—C86 | 166.6 (9) |
| C1B—C2B—C3B—C4B | 2.0 (13) | C84—C85—C86—C87 | 174.7 (9) |
| C1B—C2B—C3B—C12B | −178.3 (9) | C88—C54—C82—C83 | 172.6 (7) |
| C2B—C1B—C6B—C7 | 170.5 (7) | C88—C89—C90—C91 | 149.7 (10) |
| C2B—C1B—C6B—C5B | −0.5 (13) | C89—C90—C91—C92 | −146.9 (10) |
| C2B—C3B—C4B—C5B | −2.4 (13) | C90—C91—C92—C93 | −131.9 (12) |
| C2B—C3B—C4B—C18B | 177.8 (7) | C1S—C2S—C3S—C4S | −169.3 (10) |
| C2B—C3B—C12B—C13B | 1.8 (16) | C1S—C2S'—C3S'—C4S' | −169.0 (13) |
| C2B—C3B—C12B—C17B | −177.1 (9) | C2S—C3S—C4S—C5S | −143.5 (11) |
| C3B—C4B—C5B—C6B | 1.3 (12) | C2S'—C3S'—C4S'—C5S' | −84.0 (17) |
Di-µ2-chlorido-bis{bis[2-(5-fluoropyridin-2-yl)-9,9-dihexyl-9H-fluoren-3-yl]iridium} pentane 0.3-solvate (II) top
Crystal data top
| [Ir2(C30H35FN)4Cl2]·0.3C5H12 | Z = 2 |
| Mr = 2191.30 | F(000) = 2249 |
| Triclinic, P1 | Dx = 1.377 Mg m−3 |
| a = 12.2744 (7) Å | Mo Kα radiation, λ = 0.71073 Å |
| b = 17.6132 (10) Å | Cell parameters from 5349 reflections |
| c = 25.3966 (15) Å | θ = 2.3–25.3° |
| α = 105.119 (2)° | µ = 2.62 mm−1 |
| β = 93.787 (2)° | T = 120 K |
| γ = 90.779 (2)° | Block, orange |
| V = 5286.2 (5) Å3 | 0.14 × 0.1 × 0.04 mm |
Data collection top
| Bruker SMART CCD 6000 diffractometer | 18623 independent reflections |
| Radiation source: sealed X-ray tube | 12096 reflections with I > 2σ(I) |
| Graphite monochromator | Rint = 0.065 |
| Detector resolution: 5.6 pixels mm-1 | θmax = 25.0°, θmin = 1.2° |
| ω scans | h = −14→14 |
| Absorption correction: integration (SADABS; Krause et al., 2015) | k = −20→20 |
| Tmin = 0.735, Tmax = 0.927 | l = −30→30 |
| 48264 measured reflections |
Refinement top
| Refinement on F2 | Primary atom site location: structure-invariant direct methods |
| Least-squares matrix: full | Secondary atom site location: difference Fourier map |
| R[F2 > 2σ(F2)] = 0.041 | Hydrogen site location: mixed |
| wR(F2) = 0.103 | H-atom parameters constrained |
| S = 0.95 | w = 1/[σ2(Fo2) + (0.0472P)2] where P = (Fo2 + 2Fc2)/3 |
| 18623 reflections | (Δ/σ)max = 0.002 |
| 1342 parameters | Δρmax = 1.39 e Å−3 |
| 2905 restraints | Δρmin = −0.76 e Å−3 |
Special details top
Experimental. The data collection nominally covered full sphere of reciprocal space, by a combination of 4 runs of 600 and 1 run of 50 narrow-frame ω-scans (scan width 0.3° ω, 40s exposure), every run at a different φ and/or 2θ angle. Crystal to detector distance 4.84 cm. |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. Intense disorder of n-hexyl chains, overlapping with the pentane molecule of crystallisation which has the occupancy of 0.3. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Ir1 | 0.64404 (2) | 0.36376 (2) | 0.19910 (2) | 0.03102 (8) | |
| Ir2 | 0.54578 (2) | 0.24992 (2) | 0.29310 (2) | 0.03270 (8) | |
| Cl1 | 0.66078 (13) | 0.36958 (9) | 0.29922 (6) | 0.0346 (4) | |
| Cl2 | 0.54538 (13) | 0.23529 (9) | 0.19162 (6) | 0.0365 (4) | |
| F1 | 0.2878 (3) | 0.4982 (2) | 0.31979 (15) | 0.0502 (10) | |
| F2 | 0.8500 (4) | 0.0463 (3) | 0.21338 (17) | 0.0788 (15) | |
| F3 | 0.2160 (3) | 0.4031 (2) | 0.16942 (16) | 0.0569 (11) | |
| F4 | 0.9910 (4) | 0.2071 (3) | 0.24544 (18) | 0.0780 (15) | |
| N1 | 0.4023 (4) | 0.3079 (3) | 0.29679 (19) | 0.0318 (12) | |
| N2 | 0.6790 (4) | 0.1836 (3) | 0.2967 (2) | 0.0368 (13) | |
| N3 | 0.5051 (4) | 0.4258 (3) | 0.20334 (18) | 0.0293 (11) | |
| N4 | 0.7826 (4) | 0.3022 (3) | 0.1836 (2) | 0.0381 (13) | |
| C1 | 0.4431 (5) | 0.1584 (4) | 0.2827 (3) | 0.0372 (15) | |
| C2 | 0.4671 (5) | 0.0790 (4) | 0.2742 (2) | 0.0361 (14) | |
| H2 | 0.541059 | 0.063919 | 0.275666 | 0.043* | |
| C3 | 0.3836 (5) | 0.0219 (4) | 0.2637 (2) | 0.0344 (14) | |
| C4 | 0.2739 (5) | 0.0420 (4) | 0.2615 (3) | 0.0373 (14) | |
| C5 | 0.2476 (5) | 0.1200 (4) | 0.2713 (3) | 0.0414 (16) | |
| H5 | 0.173341 | 0.134399 | 0.270668 | 0.050* | |
| C6 | 0.3312 (5) | 0.1777 (4) | 0.2822 (3) | 0.0396 (15) | |
| C7 | 0.3116 (5) | 0.2606 (4) | 0.2912 (3) | 0.0396 (15) | |
| C8 | 0.2095 (6) | 0.2952 (4) | 0.2956 (3) | 0.0517 (19) | |
| H8 | 0.145714 | 0.262595 | 0.292166 | 0.062* | |
| C9 | 0.1989 (6) | 0.3752 (4) | 0.3049 (3) | 0.0533 (19) | |
| H9 | 0.129545 | 0.398611 | 0.307147 | 0.064* | |
| C10 | 0.2929 (6) | 0.4186 (4) | 0.3106 (3) | 0.0413 (15) | |
| C11 | 0.3940 (5) | 0.3859 (4) | 0.3079 (2) | 0.0345 (14) | |
| H11 | 0.458001 | 0.418823 | 0.314023 | 0.041* | |
| C12 | 0.3874 (5) | −0.0641 (4) | 0.2533 (2) | 0.0374 (14) | |
| C13 | 0.4752 (5) | −0.1121 (4) | 0.2537 (2) | 0.0392 (15) | |
| H13 | 0.547919 | −0.090953 | 0.259368 | 0.047* | |
| C14 | 0.4542 (6) | −0.1921 (4) | 0.2454 (3) | 0.0469 (17) | |
| H14 | 0.513275 | −0.226119 | 0.246359 | 0.056* | |
| C15 | 0.3487 (6) | −0.2227 (4) | 0.2359 (3) | 0.0477 (17) | |
| H15 | 0.335952 | −0.277579 | 0.230407 | 0.057* | |
| C16 | 0.2621 (6) | −0.1752 (4) | 0.2341 (3) | 0.0486 (18) | |
| H16 | 0.189630 | −0.196769 | 0.226386 | 0.058* | |
| C17 | 0.2820 (6) | −0.0953 (4) | 0.2437 (3) | 0.0392 (15) | |
| C19 | 0.5649 (5) | 0.2663 (4) | 0.3739 (2) | 0.0361 (15) | |
| C20 | 0.5102 (5) | 0.3175 (4) | 0.4140 (2) | 0.0386 (15) | |
| H20 | 0.452150 | 0.346860 | 0.403475 | 0.046* | |
| C21 | 0.5386 (6) | 0.3266 (4) | 0.4686 (3) | 0.0422 (16) | |
| C22 | 0.6223 (6) | 0.2841 (4) | 0.4854 (3) | 0.0506 (18) | |
| C23 | 0.6810 (6) | 0.2344 (4) | 0.4468 (3) | 0.054 (2) | |
| H23 | 0.739510 | 0.205897 | 0.457842 | 0.065* | |
| C24 | 0.6537 (6) | 0.2267 (4) | 0.3920 (3) | 0.0466 (18) | |
| C25 | 0.7125 (6) | 0.1782 (4) | 0.3477 (3) | 0.0504 (19) | |
| C26 | 0.7959 (7) | 0.1282 (5) | 0.3542 (3) | 0.079 (3) | |
| H26 | 0.820772 | 0.125245 | 0.389775 | 0.095* | |
| C27 | 0.8427 (7) | 0.0828 (6) | 0.3091 (3) | 0.081 (3) | |
| H27 | 0.898635 | 0.047501 | 0.313146 | 0.097* | |
| C28 | 0.8065 (6) | 0.0897 (5) | 0.2580 (3) | 0.061 (2) | |
| C29 | 0.7246 (5) | 0.1386 (4) | 0.2518 (3) | 0.0452 (17) | |
| H29 | 0.699135 | 0.141554 | 0.216303 | 0.054* | |
| C30 | 0.4935 (6) | 0.3753 (4) | 0.5176 (3) | 0.0455 (16) | |
| C31 | 0.4090 (6) | 0.4299 (4) | 0.5229 (3) | 0.0469 (17) | |
| H31 | 0.373580 | 0.442106 | 0.491830 | 0.056* | |
| C32 | 0.3800 (6) | 0.4650 (4) | 0.5753 (3) | 0.0509 (18) | |
| H32 | 0.324773 | 0.503000 | 0.580377 | 0.061* | |
| C33 | 0.4295 (6) | 0.4461 (4) | 0.6200 (3) | 0.0523 (18) | |
| H33 | 0.404521 | 0.468694 | 0.655171 | 0.063* | |
| C34 | 0.5137 (6) | 0.3955 (4) | 0.6152 (3) | 0.0532 (19) | |
| H34 | 0.548834 | 0.384743 | 0.646842 | 0.064* | |
| C35 | 0.5477 (6) | 0.3597 (4) | 0.5634 (3) | 0.0516 (18) | |
| C36 | 0.6384 (7) | 0.3026 (4) | 0.5477 (3) | 0.0606 (19) | |
| C37 | 0.7103 (5) | 0.4728 (4) | 0.2191 (2) | 0.0333 (14) | |
| C38 | 0.8207 (5) | 0.4959 (4) | 0.2298 (2) | 0.0333 (14) | |
| H38 | 0.875149 | 0.457545 | 0.221596 | 0.040* | |
| C39 | 0.8513 (5) | 0.5744 (4) | 0.2522 (2) | 0.0321 (13) | |
| C40 | 0.7728 (5) | 0.6323 (4) | 0.2649 (2) | 0.0356 (14) | |
| C41 | 0.6632 (5) | 0.6111 (4) | 0.2538 (2) | 0.0353 (14) | |
| H41 | 0.609309 | 0.649774 | 0.262333 | 0.042* | |
| C42 | 0.6322 (5) | 0.5325 (4) | 0.2301 (2) | 0.0323 (13) | |
| C43 | 0.5184 (5) | 0.5046 (4) | 0.2168 (2) | 0.0326 (14) | |
| C44 | 0.4306 (5) | 0.5511 (4) | 0.2123 (3) | 0.0402 (16) | |
| H44 | 0.441343 | 0.606625 | 0.220849 | 0.048* | |
| C45 | 0.3274 (5) | 0.5182 (4) | 0.1955 (3) | 0.0457 (17) | |
| H45 | 0.266492 | 0.549695 | 0.192006 | 0.055* | |
| C46 | 0.3170 (5) | 0.4387 (4) | 0.1842 (3) | 0.0425 (15) | |
| C47 | 0.4038 (5) | 0.3922 (4) | 0.1874 (2) | 0.0388 (15) | |
| H47 | 0.393614 | 0.336660 | 0.178452 | 0.047* | |
| C48 | 0.9588 (5) | 0.6130 (4) | 0.2682 (2) | 0.0326 (13) | |
| C49 | 1.0619 (5) | 0.5829 (4) | 0.2650 (3) | 0.0369 (15) | |
| H49 | 1.071729 | 0.528367 | 0.249895 | 0.044* | |
| C50 | 1.1525 (5) | 0.6350 (4) | 0.2846 (3) | 0.0404 (15) | |
| H50 | 1.224306 | 0.615586 | 0.282469 | 0.049* | |
| C51 | 1.1375 (5) | 0.7138 (4) | 0.3069 (3) | 0.0410 (15) | |
| H51 | 1.199287 | 0.748038 | 0.320514 | 0.049* | |
| C52 | 1.0339 (5) | 0.7441 (4) | 0.3097 (3) | 0.0407 (15) | |
| H52 | 1.024465 | 0.798821 | 0.324577 | 0.049* | |
| C53 | 0.9449 (5) | 0.6939 (4) | 0.2907 (2) | 0.0362 (14) | |
| C54 | 0.8250 (5) | 0.7124 (4) | 0.2907 (3) | 0.0436 (15) | |
| C55 | 0.6405 (5) | 0.3491 (4) | 0.1176 (2) | 0.0361 (15) | |
| C56 | 0.5656 (5) | 0.3785 (4) | 0.0855 (2) | 0.0379 (15) | |
| H56 | 0.512315 | 0.413985 | 0.101879 | 0.045* | |
| C57 | 0.5692 (5) | 0.3556 (4) | 0.0291 (2) | 0.0402 (16) | |
| C58 | 0.6478 (6) | 0.3044 (4) | 0.0041 (3) | 0.0525 (19) | |
| C59 | 0.7243 (6) | 0.2768 (4) | 0.0354 (3) | 0.055 (2) | |
| H59 | 0.778854 | 0.242764 | 0.018764 | 0.066* | |
| C60 | 0.7212 (5) | 0.2993 (4) | 0.0923 (3) | 0.0443 (17) | |
| C61 | 0.8003 (6) | 0.2740 (4) | 0.1290 (3) | 0.0457 (17) | |
| C62 | 0.8878 (7) | 0.2270 (5) | 0.1139 (3) | 0.071 (3) | |
| H62 | 0.901631 | 0.209550 | 0.076366 | 0.085* | |
| C63 | 0.9553 (7) | 0.2049 (5) | 0.1521 (3) | 0.073 (3) | |
| H63 | 1.015383 | 0.172193 | 0.141843 | 0.088* | |
| C64 | 0.9326 (6) | 0.2316 (5) | 0.2055 (3) | 0.059 (2) | |
| C65 | 0.8486 (5) | 0.2816 (4) | 0.2216 (3) | 0.0467 (17) | |
| H65 | 0.837442 | 0.301309 | 0.259316 | 0.056* | |
| C66 | 0.4987 (5) | 0.3764 (4) | −0.0136 (2) | 0.0394 (15) | |
| C67 | 0.4109 (5) | 0.4254 (4) | −0.0093 (3) | 0.0417 (16) | |
| H67 | 0.387171 | 0.451617 | 0.025496 | 0.050* | |
| C68 | 0.3576 (6) | 0.4355 (4) | −0.0573 (3) | 0.0474 (17) | |
| H68 | 0.297780 | 0.469478 | −0.055589 | 0.057* | |
| C69 | 0.3930 (6) | 0.3954 (4) | −0.1076 (3) | 0.0492 (18) | |
| H69 | 0.356125 | 0.402447 | −0.139937 | 0.059* | |
| C70 | 0.4781 (6) | 0.3465 (4) | −0.1121 (3) | 0.0498 (18) | |
| H70 | 0.499715 | 0.319041 | −0.147062 | 0.060* | |
| C71 | 0.5330 (6) | 0.3373 (4) | −0.0649 (3) | 0.0451 (16) | |
| C72 | 0.6298 (6) | 0.2863 (4) | −0.0584 (3) | 0.0574 (18) | |
| C82 | 0.0930 (10) | −0.0673 (7) | 0.4255 (4) | 0.116 (4) | |
| H82C | 0.027750 | −0.086675 | 0.439677 | 0.139* | 0.67 |
| H82D | 0.141652 | −0.111889 | 0.413186 | 0.139* | 0.67 |
| H82A | 0.020250 | −0.051112 | 0.414048 | 0.139* | 0.33 |
| H82B | 0.107566 | −0.119647 | 0.401457 | 0.139* | 0.33 |
| C85 | 0.7518 (7) | 0.3415 (5) | 0.5686 (3) | 0.072 (2) | |
| H85A | 0.757472 | 0.352184 | 0.608996 | 0.087* | |
| H85B | 0.807278 | 0.302461 | 0.554753 | 0.087* | |
| C86 | 0.7833 (6) | 0.4178 (5) | 0.5545 (3) | 0.065 (2) | |
| H86A | 0.778654 | 0.408744 | 0.514209 | 0.079* | |
| H86B | 0.730941 | 0.458795 | 0.569434 | 0.079* | |
| C87 | 0.8986 (6) | 0.4468 (5) | 0.5775 (3) | 0.076 (2) | |
| H87A | 0.904995 | 0.449300 | 0.616978 | 0.091* | |
| H87B | 0.950903 | 0.407959 | 0.559371 | 0.091* | |
| C88 | 0.9306 (6) | 0.5260 (6) | 0.5706 (3) | 0.080 (3) | |
| H88A | 0.877039 | 0.564918 | 0.587337 | 0.096* | |
| H88B | 0.928573 | 0.523296 | 0.531089 | 0.096* | |
| C89 | 1.0455 (7) | 0.5534 (6) | 0.5971 (4) | 0.094 (3) | |
| H89A | 1.048696 | 0.551810 | 0.635832 | 0.113* | |
| H89B | 1.099215 | 0.516193 | 0.578413 | 0.113* | |
| C90 | 1.0773 (8) | 0.6353 (7) | 0.5946 (4) | 0.107 (4) | |
| H90A | 1.071429 | 0.638003 | 0.556411 | 0.161* | |
| H90B | 1.152732 | 0.648095 | 0.609869 | 0.161* | |
| H90C | 1.028379 | 0.673165 | 0.615750 | 0.161* | |
| C91 | 0.6265 (8) | 0.2301 (5) | 0.5705 (3) | 0.082 (3) | |
| H91A | 0.686897 | 0.194476 | 0.558293 | 0.098* | |
| H91B | 0.634704 | 0.247767 | 0.610900 | 0.098* | |
| C92 | 0.5211 (8) | 0.1849 (5) | 0.5537 (4) | 0.088 (3) | |
| H92A | 0.522596 | 0.157612 | 0.514382 | 0.105* | 0.5 |
| H92B | 0.462821 | 0.223804 | 0.556654 | 0.105* | 0.5 |
| H92C | 0.508664 | 0.166734 | 0.513390 | 0.105* | 0.5 |
| H92D | 0.458686 | 0.216306 | 0.568849 | 0.105* | 0.5 |
| C97 | 0.7927 (6) | 0.7465 (4) | 0.3500 (3) | 0.062 (2) | |
| H97A | 0.825250 | 0.800349 | 0.363692 | 0.075* | |
| H97B | 0.712328 | 0.751005 | 0.348991 | 0.075* | |
| C98 | 0.8263 (6) | 0.7003 (5) | 0.3903 (3) | 0.068 (2) | |
| H98A | 0.906902 | 0.698104 | 0.393534 | 0.081* | |
| H98B | 0.796198 | 0.645730 | 0.376632 | 0.081* | |
| C99 | 0.7857 (8) | 0.7372 (7) | 0.4468 (3) | 0.111 (4) | |
| H99A | 0.804330 | 0.794232 | 0.457215 | 0.133* | |
| H99B | 0.705112 | 0.730912 | 0.444528 | 0.133* | |
| C100 | 0.8326 (9) | 0.7022 (8) | 0.4909 (3) | 0.126 (5) | |
| H10C | 0.907227 | 0.684879 | 0.482090 | 0.151* | 0.25 |
| H10D | 0.787935 | 0.654701 | 0.490350 | 0.151* | 0.25 |
| H10A | 0.911814 | 0.715805 | 0.496234 | 0.151* | 0.75 |
| H10B | 0.825266 | 0.644221 | 0.476801 | 0.151* | 0.75 |
| C103 | 0.7993 (6) | 0.7717 (4) | 0.2570 (3) | 0.067 (2) | |
| H10E | 0.719459 | 0.779000 | 0.255319 | 0.080* | |
| H10F | 0.834842 | 0.822967 | 0.276603 | 0.080* | |
| C104 | 0.8352 (8) | 0.7492 (5) | 0.1991 (3) | 0.081 (3) | |
| H10G | 0.795489 | 0.699281 | 0.179994 | 0.097* | |
| H10H | 0.913409 | 0.736691 | 0.201994 | 0.097* | |
| C109 | 0.6047 (7) | 0.1989 (4) | −0.0844 (3) | 0.069 (2) | |
| H10I | 0.597821 | 0.190047 | −0.124604 | 0.082* | |
| H10J | 0.667859 | 0.168997 | −0.075397 | 0.082* | |
| C110 | 0.5023 (8) | 0.1651 (4) | −0.0672 (3) | 0.078 (3) | |
| H11A | 0.439683 | 0.195456 | −0.076171 | 0.094* | 0.6 |
| H11B | 0.509556 | 0.174610 | −0.026970 | 0.094* | 0.6 |
| H11C | 0.435461 | 0.183672 | −0.083310 | 0.094* | 0.4 |
| H11D | 0.500549 | 0.179057 | −0.026943 | 0.094* | 0.4 |
| C115 | 0.7326 (6) | 0.3095 (5) | −0.0835 (3) | 0.068 (2) | |
| H11E | 0.794181 | 0.278972 | −0.073624 | 0.081* | |
| H11F | 0.719449 | 0.292812 | −0.123838 | 0.081* | |
| C116 | 0.7680 (6) | 0.3947 (5) | −0.0675 (3) | 0.072 (2) | |
| H11G | 0.775317 | 0.415974 | −0.027245 | 0.086* | 0.6 |
| H11H | 0.716173 | 0.426711 | −0.083429 | 0.086* | 0.6 |
| H11I | 0.776472 | 0.410602 | −0.027028 | 0.086* | 0.4 |
| H11J | 0.705369 | 0.423726 | −0.078153 | 0.086* | 0.4 |
| C18 | 0.1972 (7) | −0.0316 (5) | 0.2410 (4) | 0.032 (2) | 0.67 |
| C73 | 0.1407 (9) | −0.0413 (7) | 0.1833 (4) | 0.046 (3) | 0.67 |
| H73A | 0.110500 | −0.095873 | 0.169647 | 0.055* | 0.67 |
| H73B | 0.078472 | −0.005603 | 0.186409 | 0.055* | 0.67 |
| C74 | 0.2141 (10) | −0.0245 (7) | 0.1410 (4) | 0.063 (3) | 0.67 |
| H74A | 0.196198 | −0.062957 | 0.105268 | 0.075* | 0.67 |
| H74B | 0.291419 | −0.030717 | 0.152489 | 0.075* | 0.67 |
| C75A | 0.1979 (11) | 0.0630 (8) | 0.1348 (6) | 0.078 (4) | 0.67 |
| H75A | 0.192894 | 0.098528 | 0.171807 | 0.093* | 0.67 |
| H75B | 0.126896 | 0.063752 | 0.114093 | 0.093* | 0.67 |
| C76 | 0.2902 (13) | 0.0991 (8) | 0.1053 (6) | 0.091 (4) | 0.67 |
| H76A | 0.361282 | 0.102279 | 0.126724 | 0.109* | 0.67 |
| H76B | 0.297749 | 0.064005 | 0.068421 | 0.109* | 0.67 |
| C77 | 0.2610 (13) | 0.1803 (8) | 0.1004 (6) | 0.093 (5) | 0.67 |
| H77A | 0.260904 | 0.216387 | 0.137566 | 0.112* | 0.67 |
| H77B | 0.186135 | 0.177800 | 0.082838 | 0.112* | 0.67 |
| C78 | 0.3393 (13) | 0.2139 (10) | 0.0675 (6) | 0.099 (6) | 0.67 |
| H78A | 0.316268 | 0.266339 | 0.065725 | 0.148* | 0.67 |
| H78B | 0.413315 | 0.217826 | 0.085110 | 0.148* | 0.67 |
| H78C | 0.338498 | 0.179215 | 0.030347 | 0.148* | 0.67 |
| C79 | 0.1089 (7) | −0.0342 (6) | 0.2806 (3) | 0.031 (2) | 0.67 |
| H79A | 0.061246 | −0.081563 | 0.264753 | 0.037* | 0.67 |
| H79B | 0.063206 | 0.012301 | 0.283291 | 0.037* | 0.67 |
| C80 | 0.1507 (8) | −0.0358 (7) | 0.3389 (4) | 0.044 (3) | 0.67 |
| H80A | 0.189702 | −0.085112 | 0.337086 | 0.052* | 0.67 |
| H80B | 0.203617 | 0.008758 | 0.353973 | 0.052* | 0.67 |
| C81 | 0.0589 (9) | −0.0303 (8) | 0.3774 (4) | 0.070 (4) | 0.67 |
| H81A | −0.007525 | −0.058240 | 0.356789 | 0.084* | 0.67 |
| H81B | 0.041511 | 0.025594 | 0.392399 | 0.084* | 0.67 |
| C83 | 0.1498 (15) | −0.0046 (9) | 0.4675 (6) | 0.112 (6) | 0.67 |
| H83A | 0.104971 | 0.042356 | 0.479226 | 0.134* | 0.67 |
| H83B | 0.221265 | 0.010699 | 0.456761 | 0.134* | 0.67 |
| C84 | 0.1615 (19) | −0.0535 (17) | 0.5115 (9) | 0.230 (13) | 0.67 |
| H84A | 0.199547 | −0.021065 | 0.545126 | 0.345* | 0.67 |
| H84B | 0.088734 | −0.069302 | 0.519359 | 0.345* | 0.67 |
| H84C | 0.203336 | −0.100498 | 0.497221 | 0.345* | 0.67 |
| C93 | 0.4825 (12) | 0.1203 (8) | 0.5840 (6) | 0.084 (4)* | 0.67 |
| H93A | 0.473968 | 0.147361 | 0.622845 | 0.101* | 0.67 |
| H93B | 0.409658 | 0.098578 | 0.567413 | 0.101* | 0.67 |
| C94 | 0.5575 (13) | 0.0529 (9) | 0.5820 (8) | 0.120 (5)* | 0.67 |
| H94A | 0.619080 | 0.069783 | 0.610031 | 0.144* | 0.67 |
| H94B | 0.587816 | 0.037092 | 0.545700 | 0.144* | 0.67 |
| C95 | 0.4949 (12) | −0.0186 (8) | 0.5925 (7) | 0.096 (4)* | 0.67 |
| H95A | 0.468081 | −0.005052 | 0.629582 | 0.115* | 0.67 |
| H95B | 0.431870 | −0.035707 | 0.565290 | 0.115* | 0.67 |
| C96 | 0.5779 (12) | −0.0827 (9) | 0.5867 (7) | 0.110 (5)* | 0.67 |
| H96A | 0.614493 | −0.087680 | 0.552877 | 0.164* | 0.67 |
| H96B | 0.540716 | −0.132809 | 0.585495 | 0.164* | 0.67 |
| H96C | 0.632181 | −0.069131 | 0.618038 | 0.164* | 0.67 |
| C101 | 0.7860 (13) | 0.7246 (9) | 0.5482 (5) | 0.115 (5) | 0.75 |
| H10K | 0.705661 | 0.728350 | 0.544291 | 0.139* | 0.75 |
| H10L | 0.803316 | 0.683814 | 0.567665 | 0.139* | 0.75 |
| C102 | 0.8367 (15) | 0.8019 (8) | 0.5797 (5) | 0.139 (7) | 0.75 |
| H10M | 0.808271 | 0.817139 | 0.616031 | 0.208* | 0.75 |
| H10N | 0.916130 | 0.797571 | 0.583533 | 0.208* | 0.75 |
| H10O | 0.818814 | 0.841951 | 0.560240 | 0.208* | 0.75 |
| C105 | 0.794 (3) | 0.8133 (17) | 0.1725 (10) | 0.111 (7) | 0.67 |
| H10P | 0.713450 | 0.816360 | 0.173865 | 0.134* | 0.67 |
| H10Q | 0.826954 | 0.864942 | 0.192949 | 0.134* | 0.67 |
| C106 | 0.8227 (18) | 0.7950 (13) | 0.1140 (8) | 0.143 (7)* | 0.67 |
| H10R | 0.750720 | 0.788176 | 0.093022 | 0.171* | 0.67 |
| H10S | 0.853620 | 0.845663 | 0.110720 | 0.171* | 0.67 |
| C107 | 0.890 (2) | 0.7356 (15) | 0.0790 (10) | 0.230 (12)* | 0.67 |
| H10T | 0.867467 | 0.683541 | 0.083316 | 0.276* | 0.67 |
| H10U | 0.966718 | 0.745944 | 0.094436 | 0.276* | 0.67 |
| C108 | 0.890 (2) | 0.7282 (15) | 0.0180 (9) | 0.203 (10)* | 0.67 |
| H10V | 0.938834 | 0.686372 | 0.001511 | 0.305* | 0.67 |
| H10W | 0.815853 | 0.715352 | 0.001040 | 0.305* | 0.67 |
| H10X | 0.915748 | 0.778160 | 0.012233 | 0.305* | 0.67 |
| C111 | 0.4737 (16) | 0.0780 (7) | −0.0919 (9) | 0.059 (5) | 0.6 |
| H11K | 0.530236 | 0.048138 | −0.076999 | 0.071* | 0.6 |
| H11L | 0.482060 | 0.066949 | −0.131667 | 0.071* | 0.6 |
| C112 | 0.3628 (13) | 0.0421 (8) | −0.0852 (7) | 0.071 (4) | 0.6 |
| H11M | 0.346641 | 0.062715 | −0.046504 | 0.086* | 0.6 |
| H11N | 0.307286 | 0.062984 | −0.107385 | 0.086* | 0.6 |
| C113 | 0.345 (2) | −0.0456 (9) | −0.0997 (7) | 0.081 (6) | 0.6 |
| H11O | 0.380021 | −0.069343 | −0.133956 | 0.098* | 0.6 |
| H11P | 0.265705 | −0.058441 | −0.106427 | 0.098* | 0.6 |
| C114 | 0.3912 (18) | −0.0812 (11) | −0.0551 (6) | 0.085 (5) | 0.6 |
| H11Q | 0.378859 | −0.138391 | −0.066555 | 0.128* | 0.6 |
| H11R | 0.354792 | −0.059350 | −0.021462 | 0.128* | 0.6 |
| H11S | 0.469777 | −0.068785 | −0.048369 | 0.128* | 0.6 |
| C117 | 0.8800 (12) | 0.3923 (9) | −0.0922 (9) | 0.064 (5) | 0.6 |
| H11T | 0.930692 | 0.359371 | −0.076474 | 0.077* | 0.6 |
| H11U | 0.871775 | 0.370432 | −0.132406 | 0.077* | 0.6 |
| C118 | 0.9217 (11) | 0.4759 (9) | −0.0777 (8) | 0.068 (5) | 0.6 |
| H11V | 0.928766 | 0.496950 | −0.037468 | 0.081* | 0.6 |
| H11W | 0.869132 | 0.508208 | −0.092901 | 0.081* | 0.6 |
| C119 | 1.0319 (12) | 0.4810 (9) | −0.1005 (7) | 0.081 (5) | 0.6 |
| H11X | 1.025756 | 0.456671 | −0.140440 | 0.097* | 0.6 |
| H11Y | 1.085543 | 0.451415 | −0.083521 | 0.097* | 0.6 |
| C120 | 1.0717 (17) | 0.5660 (10) | −0.0893 (8) | 0.088 (5) | 0.6 |
| H12A | 1.033368 | 0.590737 | −0.115241 | 0.132* | 0.6 |
| H12B | 1.150447 | 0.567901 | −0.093412 | 0.132* | 0.6 |
| H12C | 1.057054 | 0.594365 | −0.051892 | 0.132* | 0.6 |
| C96B | 0.422 (3) | −0.0451 (19) | 0.5954 (18) | 0.160 (18)* | 0.33 |
| H96D | 0.385303 | −0.077240 | 0.615511 | 0.240* | 0.33 |
| H96E | 0.422974 | −0.074291 | 0.556922 | 0.240* | 0.33 |
| H96F | 0.497369 | −0.032492 | 0.611182 | 0.240* | 0.33 |
| C211 | 0.514 (3) | 0.0767 (8) | −0.0906 (19) | 0.080 (11) | 0.4 |
| H21A | 0.501978 | 0.061528 | −0.130926 | 0.096* | 0.4 |
| H21B | 0.587921 | 0.060241 | −0.080354 | 0.096* | 0.4 |
| C212 | 0.427 (2) | 0.0405 (12) | −0.0644 (10) | 0.074 (6) | 0.4 |
| H21C | 0.448640 | 0.047594 | −0.025221 | 0.089* | 0.4 |
| H21D | 0.357564 | 0.068251 | −0.067001 | 0.089* | 0.4 |
| C213 | 0.407 (2) | −0.0457 (13) | −0.0917 (14) | 0.091 (10) | 0.4 |
| H21E | 0.473320 | −0.074643 | −0.085155 | 0.109* | 0.4 |
| H21F | 0.393822 | −0.053597 | −0.131616 | 0.109* | 0.4 |
| C214 | 0.310 (2) | −0.0784 (18) | −0.0695 (13) | 0.098 (9) | 0.4 |
| H21G | 0.242674 | −0.070843 | −0.090358 | 0.147* | 0.4 |
| H21H | 0.305539 | −0.050746 | −0.030895 | 0.147* | 0.4 |
| H21I | 0.318638 | −0.134704 | −0.073020 | 0.147* | 0.4 |
| C93B | 0.539 (2) | 0.1162 (14) | 0.5789 (13) | 0.084 (4)* | 0.33 |
| H93C | 0.560997 | 0.134687 | 0.618558 | 0.101* | 0.33 |
| H93D | 0.595574 | 0.081073 | 0.560567 | 0.101* | 0.33 |
| C94B | 0.424 (2) | 0.0746 (19) | 0.5681 (14) | 0.120 (5)* | 0.33 |
| H94C | 0.373085 | 0.116767 | 0.564848 | 0.144* | 0.33 |
| H94D | 0.423957 | 0.039076 | 0.530810 | 0.144* | 0.33 |
| C95B | 0.364 (2) | 0.0278 (17) | 0.5994 (12) | 0.096 (4)* | 0.33 |
| H95C | 0.362354 | 0.057840 | 0.638175 | 0.115* | 0.33 |
| H95D | 0.287637 | 0.015861 | 0.583680 | 0.115* | 0.33 |
| C201 | 0.839 (3) | 0.756 (2) | 0.5486 (10) | 0.115 (5) | 0.25 |
| H20A | 0.838947 | 0.725519 | 0.576122 | 0.139* | 0.25 |
| H20B | 0.905632 | 0.790656 | 0.555732 | 0.139* | 0.25 |
| C202 | 0.741 (3) | 0.803 (3) | 0.5503 (19) | 0.100 (14)* | 0.25 |
| H20C | 0.738816 | 0.839751 | 0.586583 | 0.150* | 0.25 |
| H20D | 0.741941 | 0.832647 | 0.522586 | 0.150* | 0.25 |
| H20E | 0.675690 | 0.767934 | 0.542843 | 0.150* | 0.25 |
| C217 | 0.871 (2) | 0.4282 (12) | −0.0873 (17) | 0.070 (8) | 0.4 |
| H21J | 0.934923 | 0.405642 | −0.071781 | 0.084* | 0.4 |
| H21K | 0.868407 | 0.406015 | −0.127453 | 0.084* | 0.4 |
| C218 | 0.8967 (16) | 0.5165 (12) | −0.0766 (12) | 0.067 (6) | 0.4 |
| H21L | 0.911211 | 0.537771 | −0.036562 | 0.080* | 0.4 |
| H21M | 0.829395 | 0.540899 | −0.087127 | 0.080* | 0.4 |
| C219 | 0.9906 (15) | 0.5457 (17) | −0.1038 (10) | 0.080 (6) | 0.4 |
| H21N | 0.972985 | 0.532488 | −0.143852 | 0.096* | 0.4 |
| H21O | 0.998720 | 0.603649 | −0.090289 | 0.096* | 0.4 |
| C220 | 1.096 (2) | 0.510 (2) | −0.0923 (12) | 0.092 (10) | 0.4 |
| H22A | 1.153503 | 0.527465 | −0.111753 | 0.138* | 0.4 |
| H22B | 1.087759 | 0.452138 | −0.104578 | 0.138* | 0.4 |
| H22C | 1.116432 | 0.525538 | −0.052862 | 0.138* | 0.4 |
| C205 | 0.831 (6) | 0.800 (4) | 0.159 (3) | 0.111 (7) | 0.33 |
| H20F | 0.757340 | 0.789503 | 0.139110 | 0.134* | 0.33 |
| H20G | 0.830100 | 0.855351 | 0.181608 | 0.134* | 0.33 |
| C206 | 0.909 (4) | 0.802 (3) | 0.1147 (18) | 0.143 (7)* | 0.33 |
| H20H | 0.981569 | 0.801510 | 0.133730 | 0.171* | 0.33 |
| H20I | 0.897487 | 0.749500 | 0.089005 | 0.171* | 0.33 |
| C207 | 0.929 (5) | 0.854 (3) | 0.078 (2) | 0.230 (12)* | 0.33 |
| H20J | 0.860036 | 0.857961 | 0.055880 | 0.276* | 0.33 |
| H20K | 0.951809 | 0.907378 | 0.099785 | 0.276* | 0.33 |
| C208 | 1.015 (4) | 0.821 (3) | 0.040 (2) | 0.203 (10)* | 0.33 |
| H20L | 1.027096 | 0.854746 | 0.016332 | 0.305* | 0.33 |
| H20M | 1.082702 | 0.817222 | 0.062086 | 0.305* | 0.33 |
| H20N | 0.991105 | 0.767900 | 0.018266 | 0.305* | 0.33 |
| C75B | 0.062 (2) | −0.0416 (17) | 0.1128 (9) | 0.081 (8)* | 0.33 |
| H75C | 0.003189 | −0.080944 | 0.111364 | 0.098* | 0.33 |
| H75D | 0.030889 | 0.010929 | 0.125062 | 0.098* | 0.33 |
| C78B | 0.065 (2) | −0.0100 (18) | −0.0212 (11) | 0.099 (10)* | 0.33 |
| H78D | 0.016386 | −0.003936 | −0.052037 | 0.148* | 0.33 |
| H78E | 0.092714 | 0.041892 | 0.000482 | 0.148* | 0.33 |
| H78F | 0.125829 | −0.042704 | −0.034972 | 0.148* | 0.33 |
| C76B | 0.093 (2) | −0.051 (2) | 0.0573 (9) | 0.105 (11)* | 0.33 |
| H76C | 0.128418 | −0.101906 | 0.045581 | 0.126* | 0.33 |
| H76D | 0.148233 | −0.009165 | 0.058092 | 0.126* | 0.33 |
| C77B | 0.0030 (18) | −0.0478 (15) | 0.0134 (9) | 0.065 (7)* | 0.33 |
| H77C | −0.024925 | −0.101109 | −0.006919 | 0.079* | 0.33 |
| H77D | −0.058388 | −0.015627 | 0.028907 | 0.079* | 0.33 |
| C73B | 0.1165 (18) | −0.0344 (15) | 0.2154 (9) | 0.055 (6)* | 0.33 |
| H73C | 0.075511 | 0.014831 | 0.223475 | 0.066* | 0.33 |
| H73D | 0.064392 | −0.077379 | 0.216273 | 0.066* | 0.33 |
| C74B | 0.149 (2) | −0.049 (2) | 0.1570 (9) | 0.068 (9)* | 0.33 |
| H74C | 0.176644 | −0.103082 | 0.146082 | 0.081* | 0.33 |
| H74D | 0.210155 | −0.012378 | 0.156911 | 0.081* | 0.33 |
| C79B | 0.1465 (19) | −0.0258 (16) | 0.3146 (9) | 0.044 (7)* | 0.33 |
| H79C | 0.091717 | 0.015738 | 0.320414 | 0.053* | 0.33 |
| H79D | 0.106866 | −0.076752 | 0.309955 | 0.053* | 0.33 |
| C80B | 0.224 (2) | −0.0111 (19) | 0.3657 (10) | 0.090 (9)* | 0.33 |
| H80C | 0.265158 | 0.038685 | 0.368447 | 0.108* | 0.33 |
| H80D | 0.277646 | −0.053432 | 0.358958 | 0.108* | 0.33 |
| C81B | 0.183 (3) | −0.006 (2) | 0.4223 (12) | 0.109 (11)* | 0.33 |
| H81C | 0.154924 | 0.047647 | 0.436378 | 0.131* | 0.33 |
| H81D | 0.246982 | −0.010687 | 0.447107 | 0.131* | 0.33 |
| C18B | 0.2000 (13) | −0.0277 (9) | 0.2614 (8) | 0.040 (7)* | 0.33 |
| C83B | 0.097 (5) | −0.070 (3) | 0.4842 (9) | 0.220 (17) | 0.33 |
| H83C | 0.173621 | −0.065669 | 0.499617 | 0.264* | 0.33 |
| H83D | 0.056737 | −0.025869 | 0.505862 | 0.264* | 0.33 |
| C84B | 0.046 (2) | −0.1468 (19) | 0.4873 (11) | 0.112 (11) | 0.33 |
| H84D | 0.048349 | −0.148942 | 0.525555 | 0.167* | 0.33 |
| H84E | −0.030222 | −0.150926 | 0.472325 | 0.167* | 0.33 |
| H84F | 0.086362 | −0.190624 | 0.466095 | 0.167* | 0.33 |
| C1S | 0.1557 (19) | 0.3347 (15) | 0.0220 (10) | 0.055 (7)* | 0.3 |
| H1SA | 0.183661 | 0.367368 | −0.000338 | 0.083* | 0.3 |
| H1SB | 0.101026 | 0.296424 | −0.000072 | 0.083* | 0.3 |
| H1SC | 0.122049 | 0.368267 | 0.053413 | 0.083* | 0.3 |
| C2S | 0.250 (2) | 0.2911 (17) | 0.0423 (12) | 0.080 (9)* | 0.3 |
| H2SA | 0.284880 | 0.257675 | 0.010666 | 0.096* | 0.3 |
| H2SB | 0.305946 | 0.329665 | 0.064261 | 0.096* | 0.3 |
| C3S | 0.208 (3) | 0.240 (2) | 0.0769 (15) | 0.107 (12)* | 0.3 |
| H3SA | 0.142194 | 0.208400 | 0.058969 | 0.128* | 0.3 |
| H3SB | 0.191658 | 0.272115 | 0.113744 | 0.128* | 0.3 |
| C4S | 0.308 (4) | 0.189 (3) | 0.079 (2) | 0.13 (2)* | 0.3 |
| H4SA | 0.313263 | 0.146002 | 0.045551 | 0.155* | 0.3 |
| H4SB | 0.378179 | 0.220241 | 0.088549 | 0.155* | 0.3 |
| C5S | 0.268 (4) | 0.161 (3) | 0.1272 (16) | 0.112 (15)* | 0.3 |
| H5SA | 0.320485 | 0.125298 | 0.137508 | 0.167* | 0.3 |
| H5SB | 0.260611 | 0.206706 | 0.158421 | 0.167* | 0.3 |
| H5SC | 0.196782 | 0.133710 | 0.116143 | 0.167* | 0.3 |
Atomic displacement parameters (Å2) top
| U11 | U22 | U33 | U12 | U13 | U23 | |
| Ir1 | 0.02894 (15) | 0.03413 (16) | 0.02566 (14) | 0.00551 (12) | −0.00019 (11) | 0.00046 (11) |
| Ir2 | 0.03295 (15) | 0.03058 (15) | 0.03104 (15) | 0.00763 (12) | 0.00348 (12) | 0.00119 (12) |
| Cl1 | 0.0407 (9) | 0.0321 (9) | 0.0266 (8) | 0.0021 (7) | −0.0021 (7) | 0.0010 (7) |
| Cl2 | 0.0359 (9) | 0.0345 (9) | 0.0322 (8) | 0.0026 (7) | −0.0007 (7) | −0.0027 (7) |
| F1 | 0.063 (3) | 0.035 (2) | 0.051 (2) | 0.0159 (19) | 0.007 (2) | 0.0071 (18) |
| F2 | 0.080 (3) | 0.096 (4) | 0.052 (3) | 0.058 (3) | 0.013 (2) | 0.000 (2) |
| F3 | 0.032 (2) | 0.074 (3) | 0.060 (3) | 0.002 (2) | −0.0080 (19) | 0.012 (2) |
| F4 | 0.061 (3) | 0.093 (4) | 0.068 (3) | 0.040 (3) | −0.022 (2) | 0.004 (3) |
| N1 | 0.037 (3) | 0.028 (3) | 0.028 (3) | 0.010 (2) | 0.006 (2) | 0.002 (2) |
| N2 | 0.034 (3) | 0.040 (3) | 0.032 (3) | 0.013 (2) | 0.004 (2) | 0.003 (2) |
| N3 | 0.030 (3) | 0.036 (3) | 0.018 (2) | 0.007 (2) | 0.001 (2) | −0.001 (2) |
| N4 | 0.033 (3) | 0.040 (3) | 0.036 (3) | 0.005 (2) | −0.001 (2) | 0.002 (2) |
| C1 | 0.033 (3) | 0.045 (3) | 0.034 (3) | 0.012 (3) | 0.008 (3) | 0.010 (3) |
| C2 | 0.036 (3) | 0.040 (3) | 0.035 (3) | 0.009 (3) | 0.009 (3) | 0.014 (3) |
| C3 | 0.038 (3) | 0.037 (3) | 0.029 (3) | 0.011 (2) | 0.011 (3) | 0.008 (3) |
| C4 | 0.038 (3) | 0.038 (3) | 0.038 (4) | 0.009 (3) | 0.007 (3) | 0.012 (3) |
| C5 | 0.032 (3) | 0.038 (3) | 0.057 (4) | 0.011 (3) | 0.014 (3) | 0.014 (3) |
| C6 | 0.037 (3) | 0.038 (3) | 0.046 (4) | 0.012 (3) | 0.010 (3) | 0.012 (3) |
| C7 | 0.035 (3) | 0.035 (3) | 0.046 (4) | 0.008 (3) | 0.008 (3) | 0.005 (3) |
| C8 | 0.036 (4) | 0.042 (4) | 0.071 (5) | 0.010 (3) | 0.008 (4) | 0.003 (4) |
| C9 | 0.044 (4) | 0.046 (4) | 0.066 (5) | 0.016 (3) | 0.002 (4) | 0.006 (4) |
| C10 | 0.052 (4) | 0.032 (3) | 0.037 (4) | 0.013 (3) | 0.004 (3) | 0.004 (3) |
| C11 | 0.043 (3) | 0.029 (3) | 0.031 (3) | 0.007 (3) | 0.003 (3) | 0.005 (3) |
| C12 | 0.047 (3) | 0.036 (3) | 0.030 (3) | 0.006 (3) | 0.010 (3) | 0.009 (3) |
| C13 | 0.042 (4) | 0.038 (3) | 0.035 (4) | 0.009 (3) | 0.012 (3) | 0.003 (3) |
| C14 | 0.053 (4) | 0.040 (4) | 0.052 (4) | 0.023 (3) | 0.015 (4) | 0.015 (3) |
| C15 | 0.062 (4) | 0.031 (4) | 0.054 (4) | 0.009 (3) | 0.019 (4) | 0.016 (3) |
| C16 | 0.052 (4) | 0.037 (3) | 0.061 (5) | 0.006 (3) | 0.017 (4) | 0.017 (4) |
| C17 | 0.047 (3) | 0.035 (3) | 0.039 (4) | 0.007 (3) | 0.016 (3) | 0.013 (3) |
| C19 | 0.037 (4) | 0.037 (4) | 0.032 (3) | 0.012 (3) | 0.007 (3) | 0.003 (3) |
| C20 | 0.050 (4) | 0.031 (4) | 0.035 (3) | 0.010 (3) | 0.010 (3) | 0.007 (3) |
| C21 | 0.055 (4) | 0.039 (4) | 0.033 (3) | 0.009 (3) | 0.012 (3) | 0.008 (3) |
| C22 | 0.061 (5) | 0.059 (5) | 0.032 (3) | 0.021 (4) | 0.008 (3) | 0.010 (3) |
| C23 | 0.059 (5) | 0.064 (5) | 0.037 (3) | 0.024 (4) | 0.000 (3) | 0.009 (3) |
| C24 | 0.055 (4) | 0.051 (4) | 0.035 (3) | 0.026 (3) | 0.008 (3) | 0.012 (3) |
| C25 | 0.057 (5) | 0.057 (5) | 0.036 (3) | 0.029 (4) | 0.006 (3) | 0.008 (3) |
| C26 | 0.077 (6) | 0.109 (7) | 0.044 (4) | 0.059 (5) | −0.001 (4) | 0.006 (4) |
| C27 | 0.071 (6) | 0.115 (8) | 0.055 (4) | 0.064 (6) | 0.011 (4) | 0.016 (5) |
| C28 | 0.058 (5) | 0.078 (6) | 0.042 (4) | 0.037 (4) | 0.010 (4) | 0.002 (4) |
| C29 | 0.041 (4) | 0.052 (4) | 0.036 (3) | 0.015 (3) | 0.006 (3) | −0.003 (3) |
| C30 | 0.056 (4) | 0.042 (4) | 0.035 (3) | 0.005 (3) | 0.014 (3) | 0.002 (3) |
| C31 | 0.064 (5) | 0.037 (4) | 0.039 (3) | 0.006 (3) | 0.015 (3) | 0.007 (3) |
| C32 | 0.065 (5) | 0.037 (4) | 0.044 (4) | 0.004 (4) | 0.018 (3) | −0.004 (3) |
| C33 | 0.069 (5) | 0.044 (4) | 0.041 (4) | 0.000 (3) | 0.024 (4) | 0.001 (3) |
| C34 | 0.074 (5) | 0.048 (4) | 0.035 (3) | 0.001 (4) | 0.014 (4) | 0.003 (3) |
| C35 | 0.063 (5) | 0.053 (4) | 0.040 (3) | 0.011 (4) | 0.015 (3) | 0.009 (3) |
| C36 | 0.089 (5) | 0.065 (5) | 0.030 (3) | 0.031 (4) | 0.015 (4) | 0.013 (3) |
| C37 | 0.038 (3) | 0.035 (3) | 0.025 (3) | 0.006 (3) | 0.002 (3) | 0.003 (3) |
| C38 | 0.036 (3) | 0.038 (3) | 0.026 (3) | 0.011 (3) | 0.004 (3) | 0.007 (3) |
| C39 | 0.034 (3) | 0.037 (3) | 0.027 (3) | 0.001 (2) | 0.000 (3) | 0.011 (3) |
| C40 | 0.039 (3) | 0.037 (3) | 0.030 (3) | 0.005 (3) | −0.002 (3) | 0.008 (3) |
| C41 | 0.034 (3) | 0.037 (3) | 0.033 (3) | 0.008 (3) | 0.000 (3) | 0.006 (3) |
| C42 | 0.033 (3) | 0.037 (3) | 0.027 (3) | 0.004 (2) | 0.000 (3) | 0.010 (3) |
| C43 | 0.035 (3) | 0.038 (3) | 0.022 (3) | 0.007 (3) | 0.001 (3) | 0.002 (3) |
| C44 | 0.037 (3) | 0.043 (4) | 0.038 (4) | 0.012 (3) | 0.000 (3) | 0.007 (3) |
| C45 | 0.033 (3) | 0.058 (4) | 0.042 (4) | 0.016 (3) | −0.003 (3) | 0.008 (3) |
| C46 | 0.034 (3) | 0.061 (4) | 0.031 (3) | 0.005 (3) | −0.001 (3) | 0.010 (3) |
| C47 | 0.033 (3) | 0.049 (4) | 0.028 (3) | 0.007 (3) | 0.000 (3) | 0.000 (3) |
| C48 | 0.033 (3) | 0.038 (3) | 0.029 (3) | 0.003 (3) | 0.002 (3) | 0.013 (3) |
| C49 | 0.035 (3) | 0.037 (4) | 0.042 (4) | 0.003 (3) | 0.003 (3) | 0.016 (3) |
| C50 | 0.034 (3) | 0.048 (4) | 0.042 (4) | −0.001 (3) | 0.004 (3) | 0.014 (3) |
| C51 | 0.039 (3) | 0.047 (4) | 0.040 (4) | −0.006 (3) | −0.006 (3) | 0.020 (3) |
| C52 | 0.047 (4) | 0.035 (4) | 0.039 (4) | 0.003 (3) | −0.006 (3) | 0.008 (3) |
| C53 | 0.040 (3) | 0.039 (3) | 0.031 (3) | 0.005 (3) | 0.003 (3) | 0.012 (3) |
| C54 | 0.035 (3) | 0.039 (3) | 0.050 (4) | 0.004 (3) | −0.006 (3) | 0.002 (3) |
| C55 | 0.026 (3) | 0.039 (4) | 0.036 (3) | 0.006 (3) | 0.003 (3) | −0.003 (3) |
| C56 | 0.036 (4) | 0.046 (4) | 0.027 (3) | 0.008 (3) | 0.004 (3) | 0.001 (3) |
| C57 | 0.042 (4) | 0.046 (4) | 0.029 (3) | 0.005 (3) | 0.001 (3) | 0.003 (3) |
| C58 | 0.060 (5) | 0.065 (5) | 0.030 (3) | 0.021 (4) | 0.011 (3) | 0.005 (3) |
| C59 | 0.060 (5) | 0.070 (5) | 0.034 (3) | 0.026 (4) | 0.013 (3) | 0.007 (3) |
| C60 | 0.038 (4) | 0.055 (4) | 0.035 (3) | 0.018 (3) | 0.010 (3) | 0.003 (3) |
| C61 | 0.044 (4) | 0.053 (4) | 0.037 (3) | 0.019 (3) | 0.009 (3) | 0.005 (3) |
| C62 | 0.070 (5) | 0.091 (6) | 0.049 (4) | 0.049 (5) | 0.015 (4) | 0.010 (4) |
| C63 | 0.054 (5) | 0.095 (7) | 0.062 (4) | 0.044 (5) | 0.000 (4) | 0.002 (5) |
| C64 | 0.043 (4) | 0.072 (6) | 0.057 (4) | 0.018 (4) | −0.014 (4) | 0.010 (4) |
| C65 | 0.038 (4) | 0.048 (4) | 0.045 (4) | 0.006 (3) | −0.011 (3) | −0.001 (3) |
| C66 | 0.042 (4) | 0.046 (4) | 0.028 (3) | −0.002 (3) | 0.002 (3) | 0.006 (3) |
| C67 | 0.043 (4) | 0.050 (4) | 0.031 (3) | 0.001 (3) | 0.001 (3) | 0.008 (3) |
| C68 | 0.041 (4) | 0.060 (5) | 0.042 (3) | −0.005 (3) | −0.007 (3) | 0.018 (3) |
| C69 | 0.056 (4) | 0.059 (5) | 0.033 (3) | −0.009 (3) | −0.009 (3) | 0.015 (3) |
| C70 | 0.064 (5) | 0.055 (5) | 0.028 (3) | −0.003 (3) | 0.005 (3) | 0.005 (3) |
| C71 | 0.053 (4) | 0.048 (4) | 0.033 (3) | 0.000 (3) | 0.010 (3) | 0.006 (3) |
| C72 | 0.068 (5) | 0.071 (5) | 0.031 (3) | 0.017 (4) | 0.014 (3) | 0.006 (3) |
| C82 | 0.127 (10) | 0.159 (11) | 0.058 (6) | 0.002 (8) | 0.009 (6) | 0.019 (6) |
| C85 | 0.083 (5) | 0.098 (6) | 0.032 (4) | 0.035 (4) | 0.001 (4) | 0.010 (4) |
| C86 | 0.054 (4) | 0.096 (6) | 0.039 (4) | 0.024 (4) | 0.002 (4) | 0.004 (4) |
| C87 | 0.055 (5) | 0.126 (7) | 0.038 (4) | 0.035 (4) | 0.002 (4) | 0.006 (5) |
| C88 | 0.058 (5) | 0.127 (7) | 0.047 (5) | 0.020 (5) | 0.006 (4) | 0.006 (5) |
| C89 | 0.055 (5) | 0.149 (9) | 0.066 (6) | 0.029 (5) | −0.003 (5) | 0.005 (7) |
| C90 | 0.069 (7) | 0.170 (10) | 0.075 (7) | 0.001 (7) | 0.010 (6) | 0.015 (8) |
| C91 | 0.127 (8) | 0.066 (5) | 0.049 (5) | 0.024 (5) | −0.007 (5) | 0.010 (4) |
| C92 | 0.119 (8) | 0.069 (6) | 0.070 (6) | 0.017 (5) | 0.002 (6) | 0.008 (5) |
| C97 | 0.043 (4) | 0.056 (5) | 0.067 (4) | 0.005 (4) | 0.008 (4) | −0.021 (3) |
| C98 | 0.050 (5) | 0.090 (6) | 0.047 (4) | −0.006 (4) | 0.010 (4) | −0.012 (4) |
| C99 | 0.080 (7) | 0.162 (11) | 0.061 (5) | −0.017 (7) | 0.025 (5) | −0.028 (6) |
| C100 | 0.089 (8) | 0.222 (13) | 0.043 (5) | −0.032 (8) | 0.018 (5) | −0.011 (6) |
| C103 | 0.055 (5) | 0.034 (4) | 0.106 (5) | −0.002 (4) | −0.031 (5) | 0.019 (4) |
| C104 | 0.107 (7) | 0.053 (5) | 0.085 (5) | −0.029 (5) | −0.045 (5) | 0.037 (5) |
| C109 | 0.103 (6) | 0.067 (4) | 0.032 (4) | 0.024 (4) | 0.015 (4) | 0.003 (4) |
| C110 | 0.127 (8) | 0.052 (4) | 0.056 (5) | 0.012 (5) | 0.026 (5) | 0.010 (4) |
| C115 | 0.063 (5) | 0.105 (6) | 0.030 (4) | 0.013 (4) | 0.013 (4) | 0.007 (4) |
| C116 | 0.053 (5) | 0.118 (6) | 0.039 (4) | −0.005 (5) | 0.014 (4) | 0.009 (5) |
| C18 | 0.043 (5) | 0.036 (5) | 0.020 (5) | 0.003 (3) | 0.006 (4) | 0.010 (4) |
| C73 | 0.066 (7) | 0.048 (7) | 0.024 (5) | 0.005 (5) | −0.004 (5) | 0.014 (5) |
| C74 | 0.072 (8) | 0.082 (8) | 0.039 (6) | 0.032 (7) | 0.012 (6) | 0.023 (6) |
| C75A | 0.082 (9) | 0.084 (8) | 0.074 (9) | 0.017 (7) | 0.011 (7) | 0.030 (7) |
| C76 | 0.107 (11) | 0.102 (10) | 0.066 (9) | −0.011 (9) | 0.016 (9) | 0.024 (9) |
| C77 | 0.129 (14) | 0.084 (9) | 0.063 (10) | −0.060 (9) | −0.021 (9) | 0.024 (8) |
| C78 | 0.126 (14) | 0.108 (12) | 0.041 (8) | −0.063 (12) | 0.010 (8) | −0.016 (7) |
| C79 | 0.030 (5) | 0.038 (5) | 0.025 (4) | 0.005 (4) | −0.002 (4) | 0.009 (4) |
| C80 | 0.044 (6) | 0.067 (8) | 0.018 (5) | 0.027 (6) | 0.007 (4) | 0.007 (5) |
| C81 | 0.074 (8) | 0.096 (10) | 0.042 (6) | 0.022 (7) | 0.034 (6) | 0.014 (6) |
| C83 | 0.147 (16) | 0.106 (12) | 0.092 (10) | −0.004 (11) | 0.000 (10) | 0.044 (8) |
| C84 | 0.21 (3) | 0.43 (3) | 0.131 (14) | 0.20 (2) | 0.069 (14) | 0.19 (2) |
| C101 | 0.099 (12) | 0.157 (13) | 0.073 (6) | −0.028 (10) | 0.045 (7) | −0.009 (7) |
| C102 | 0.215 (19) | 0.111 (12) | 0.055 (8) | 0.042 (11) | 0.008 (11) | −0.039 (8) |
| C105 | 0.15 (3) | 0.079 (13) | 0.116 (16) | −0.001 (11) | −0.030 (11) | 0.055 (14) |
| C111 | 0.090 (13) | 0.054 (6) | 0.033 (8) | 0.030 (6) | 0.013 (10) | 0.007 (7) |
| C112 | 0.097 (11) | 0.048 (7) | 0.059 (10) | 0.013 (8) | 0.006 (9) | −0.005 (7) |
| C113 | 0.119 (16) | 0.048 (7) | 0.064 (10) | 0.020 (9) | −0.015 (13) | −0.006 (8) |
| C114 | 0.119 (15) | 0.070 (11) | 0.066 (10) | 0.003 (12) | −0.002 (11) | 0.019 (9) |
| C117 | 0.056 (8) | 0.098 (12) | 0.044 (10) | 0.008 (8) | 0.006 (7) | 0.025 (11) |
| C118 | 0.039 (8) | 0.109 (12) | 0.070 (11) | 0.000 (8) | −0.006 (7) | 0.053 (12) |
| C119 | 0.035 (7) | 0.150 (14) | 0.071 (11) | −0.017 (10) | −0.013 (8) | 0.056 (11) |
| C120 | 0.053 (11) | 0.144 (14) | 0.074 (12) | −0.018 (11) | 0.006 (10) | 0.043 (13) |
| C211 | 0.10 (2) | 0.058 (8) | 0.08 (2) | 0.018 (11) | 0.010 (18) | 0.013 (12) |
| C212 | 0.084 (17) | 0.049 (9) | 0.081 (17) | 0.004 (11) | −0.018 (13) | 0.008 (11) |
| C213 | 0.12 (2) | 0.049 (11) | 0.09 (2) | 0.000 (14) | 0.003 (19) | 0.006 (13) |
| C214 | 0.12 (2) | 0.075 (18) | 0.10 (2) | −0.025 (17) | −0.025 (18) | 0.037 (17) |
| C201 | 0.099 (12) | 0.157 (13) | 0.073 (6) | −0.028 (10) | 0.045 (7) | −0.009 (7) |
| C217 | 0.033 (11) | 0.094 (15) | 0.08 (2) | 0.020 (12) | 0.028 (13) | 0.013 (18) |
| C218 | 0.030 (10) | 0.102 (15) | 0.073 (15) | 0.008 (10) | −0.003 (10) | 0.032 (15) |
| C219 | 0.050 (12) | 0.116 (19) | 0.070 (15) | −0.003 (12) | 0.010 (11) | 0.017 (14) |
| C220 | 0.043 (13) | 0.16 (3) | 0.065 (16) | 0.010 (17) | 0.004 (12) | 0.01 (2) |
| C205 | 0.15 (3) | 0.079 (13) | 0.116 (16) | −0.001 (11) | −0.030 (11) | 0.055 (14) |
| C83B | 0.25 (4) | 0.33 (3) | 0.164 (19) | 0.05 (3) | 0.08 (2) | 0.20 (3) |
| C84B | 0.10 (2) | 0.20 (3) | 0.056 (17) | 0.10 (2) | 0.037 (16) | 0.062 (19) |
Geometric parameters (Å, º) top
| Ir1—Cl1 | 2.5123 (15) | C116—H11G | 0.9900 |
| Ir1—Cl2 | 2.5088 (16) | C116—H11H | 0.9900 |
| Ir1—N3 | 2.031 (5) | C116—H11I | 0.9900 |
| Ir1—N4 | 2.034 (5) | C116—H11J | 0.9900 |
| Ir1—C37 | 2.001 (6) | C116—C117 | 1.545 (11) |
| Ir1—C55 | 2.015 (6) | C116—C217 | 1.555 (13) |
| Ir2—Cl1 | 2.4854 (16) | C18—C73 | 1.546 (10) |
| Ir2—Cl2 | 2.5218 (15) | C18—C79 | 1.536 (9) |
| Ir2—N1 | 2.043 (5) | C18—C73B | 1.14 (2) |
| Ir2—N2 | 2.034 (5) | C18—C79B | 1.99 (2) |
| Ir2—C1 | 1.983 (7) | C18—C18B | 0.504 (19) |
| Ir2—C19 | 1.994 (6) | C73—H73A | 0.9900 |
| F1—C10 | 1.364 (7) | C73—H73B | 0.9900 |
| F2—C28 | 1.339 (7) | C73—C74 | 1.529 (11) |
| F3—C46 | 1.365 (7) | C73—C75B | 1.97 (2) |
| F4—C64 | 1.368 (8) | C73—C73B | 0.86 (2) |
| N1—C7 | 1.358 (8) | C73—C74B | 0.66 (2) |
| N1—C11 | 1.335 (7) | C73—C18B | 2.02 (2) |
| N2—C25 | 1.359 (8) | C74—H74A | 0.9900 |
| N2—C29 | 1.366 (7) | C74—H74B | 0.9900 |
| N3—C43 | 1.345 (7) | C74—C75A | 1.604 (16) |
| N3—C47 | 1.360 (7) | C74—C75B | 1.94 (3) |
| N4—C61 | 1.377 (8) | C74—C74B | 1.06 (3) |
| N4—C65 | 1.345 (8) | C75A—H75A | 0.9900 |
| C1—C2 | 1.398 (8) | C75A—H75B | 0.9900 |
| C1—C6 | 1.419 (8) | C75A—C76 | 1.609 (18) |
| C2—H2 | 0.9500 | C76—H76A | 0.9900 |
| C2—C3 | 1.389 (8) | C76—H76B | 0.9900 |
| C3—C4 | 1.399 (8) | C76—C77 | 1.513 (12) |
| C3—C12 | 1.470 (8) | C77—H77A | 0.9900 |
| C4—C5 | 1.377 (8) | C77—H77B | 0.9900 |
| C4—C18 | 1.545 (10) | C77—C78 | 1.525 (13) |
| C4—C18B | 1.516 (16) | C78—H78A | 0.9800 |
| C5—H5 | 0.9500 | C78—H78B | 0.9800 |
| C5—C6 | 1.396 (9) | C78—H78C | 0.9800 |
| C6—C7 | 1.445 (9) | C79—H79A | 0.9900 |
| C7—C8 | 1.400 (9) | C79—H79B | 0.9900 |
| C8—H8 | 0.9500 | C79—C80 | 1.540 (9) |
| C8—C9 | 1.375 (9) | C79—C73B | 1.66 (2) |
| C9—H9 | 0.9500 | C79—C79B | 0.93 (2) |
| C9—C10 | 1.354 (9) | C79—C18B | 1.265 (17) |
| C10—C11 | 1.373 (9) | C80—H80A | 0.9900 |
| C11—H11 | 0.9500 | C80—H80B | 0.9900 |
| C12—C13 | 1.379 (8) | C80—C81 | 1.528 (10) |
| C12—C17 | 1.380 (9) | C80—C79B | 0.68 (2) |
| C13—H13 | 0.9500 | C80—C80B | 1.10 (3) |
| C13—C14 | 1.387 (9) | C81—H81A | 0.9900 |
| C14—H14 | 0.9500 | C81—H81B | 0.9900 |
| C14—C15 | 1.378 (10) | C81—C79B | 2.00 (2) |
| C15—H15 | 0.9500 | C81—C81B | 1.82 (4) |
| C15—C16 | 1.368 (9) | C83—H83A | 0.9900 |
| C16—H16 | 0.9500 | C83—H83B | 0.9900 |
| C16—C17 | 1.380 (9) | C83—C84 | 1.579 (12) |
| C17—C18 | 1.551 (10) | C83—C81B | 1.24 (3) |
| C17—C18B | 1.563 (16) | C83—C83B | 1.49 (4) |
| C19—C20 | 1.388 (8) | C84—H84A | 0.9800 |
| C19—C24 | 1.417 (9) | C84—H84B | 0.9800 |
| C20—H20 | 0.9500 | C84—H84C | 0.9800 |
| C20—C21 | 1.375 (9) | C84—C83B | 1.01 (5) |
| C21—C22 | 1.388 (9) | C93—H93A | 0.9900 |
| C21—C30 | 1.461 (8) | C93—H93B | 0.9900 |
| C22—C23 | 1.383 (9) | C93—C94 | 1.505 (12) |
| C22—C36 | 1.527 (9) | C94—H94A | 0.9900 |
| C23—H23 | 0.9500 | C94—H94B | 0.9900 |
| C23—C24 | 1.382 (9) | C94—C95 | 1.556 (12) |
| C24—C25 | 1.462 (9) | C95—H95A | 0.9900 |
| C25—C26 | 1.389 (9) | C95—H95B | 0.9900 |
| C26—H26 | 0.9500 | C95—C96 | 1.516 (12) |
| C26—C27 | 1.379 (10) | C96—H96A | 0.9800 |
| C27—H27 | 0.9500 | C96—H96B | 0.9800 |
| C27—C28 | 1.382 (10) | C96—H96C | 0.9800 |
| C28—C29 | 1.359 (9) | C101—H10K | 0.9900 |
| C29—H29 | 0.9500 | C101—H10L | 0.9900 |
| C30—C31 | 1.414 (9) | C101—C102 | 1.492 (12) |
| C30—C35 | 1.393 (10) | C102—H10M | 0.9800 |
| C31—H31 | 0.9500 | C102—H10N | 0.9800 |
| C31—C32 | 1.386 (9) | C102—H10O | 0.9800 |
| C32—H32 | 0.9500 | C105—H10P | 0.9900 |
| C32—C33 | 1.372 (10) | C105—H10Q | 0.9900 |
| C33—H33 | 0.9500 | C105—C106 | 1.504 (13) |
| C33—C34 | 1.364 (10) | C106—H10R | 0.9900 |
| C34—H34 | 0.9500 | C106—H10S | 0.9900 |
| C34—C35 | 1.398 (9) | C106—C107 | 1.484 (11) |
| C35—C36 | 1.513 (10) | C107—H10T | 0.9900 |
| C36—C85 | 1.542 (9) | C107—H10U | 0.9900 |
| C36—C91 | 1.542 (9) | C107—C108 | 1.520 (11) |
| C37—C38 | 1.399 (8) | C108—H10V | 0.9800 |
| C37—C42 | 1.418 (8) | C108—H10W | 0.9800 |
| C38—H38 | 0.9500 | C108—H10X | 0.9800 |
| C38—C39 | 1.387 (8) | C111—H11K | 0.9900 |
| C39—C40 | 1.403 (8) | C111—H11L | 0.9900 |
| C39—C48 | 1.460 (8) | C111—C112 | 1.530 (12) |
| C40—C41 | 1.382 (8) | C112—H11M | 0.9900 |
| C40—C54 | 1.506 (9) | C112—H11N | 0.9900 |
| C41—H41 | 0.9500 | C112—C113 | 1.501 (12) |
| C41—C42 | 1.394 (8) | C113—H11O | 0.9900 |
| C42—C43 | 1.463 (8) | C113—H11P | 0.9900 |
| C43—C44 | 1.379 (8) | C113—C114 | 1.514 (12) |
| C44—H44 | 0.9500 | C114—H11Q | 0.9800 |
| C44—C45 | 1.379 (9) | C114—H11R | 0.9800 |
| C45—H45 | 0.9500 | C114—H11S | 0.9800 |
| C45—C46 | 1.356 (9) | C117—H11T | 0.9900 |
| C46—C47 | 1.363 (9) | C117—H11U | 0.9900 |
| C47—H47 | 0.9500 | C117—C118 | 1.497 (12) |
| C48—C49 | 1.378 (8) | C118—H11V | 0.9900 |
| C48—C53 | 1.407 (8) | C118—H11W | 0.9900 |
| C49—H49 | 0.9500 | C118—C119 | 1.516 (12) |
| C49—C50 | 1.409 (8) | C119—H11X | 0.9900 |
| C50—H50 | 0.9500 | C119—H11Y | 0.9900 |
| C50—C51 | 1.375 (9) | C119—C120 | 1.517 (13) |
| C51—H51 | 0.9500 | C120—H12A | 0.9800 |
| C51—C52 | 1.385 (9) | C120—H12B | 0.9800 |
| C52—H52 | 0.9500 | C120—H12C | 0.9800 |
| C52—C53 | 1.375 (9) | C96B—H96D | 0.9800 |
| C53—C54 | 1.512 (9) | C96B—H96E | 0.9800 |
| C54—C97 | 1.549 (8) | C96B—H96F | 0.9800 |
| C54—C103 | 1.535 (8) | C96B—C95B | 1.461 (14) |
| C55—C56 | 1.383 (8) | C211—H21A | 0.9900 |
| C55—C60 | 1.406 (8) | C211—H21B | 0.9900 |
| C56—H56 | 0.9500 | C211—C212 | 1.519 (14) |
| C56—C57 | 1.388 (8) | C212—H21C | 0.9900 |
| C57—C58 | 1.398 (9) | C212—H21D | 0.9900 |
| C57—C66 | 1.465 (9) | C212—C213 | 1.504 (14) |
| C58—C59 | 1.366 (9) | C213—H21E | 0.9900 |
| C58—C72 | 1.535 (9) | C213—H21F | 0.9900 |
| C59—H59 | 0.9500 | C213—C214 | 1.522 (14) |
| C59—C60 | 1.398 (9) | C214—H21G | 0.9800 |
| C60—C61 | 1.457 (9) | C214—H21H | 0.9800 |
| C61—C62 | 1.379 (9) | C214—H21I | 0.9800 |
| C62—H62 | 0.9500 | C93B—H93C | 0.9900 |
| C62—C63 | 1.371 (10) | C93B—H93D | 0.9900 |
| C63—H63 | 0.9500 | C93B—C94B | 1.566 (14) |
| C63—C64 | 1.361 (10) | C94B—H94C | 0.9900 |
| C64—C65 | 1.378 (9) | C94B—H94D | 0.9900 |
| C65—H65 | 0.9500 | C94B—C95B | 1.500 (14) |
| C66—C67 | 1.383 (9) | C95B—H95C | 0.9900 |
| C66—C71 | 1.401 (8) | C95B—H95D | 0.9900 |
| C67—H67 | 0.9500 | C201—H20A | 0.9900 |
| C67—C68 | 1.400 (9) | C201—H20B | 0.9900 |
| C68—H68 | 0.9500 | C201—C202 | 1.46 (2) |
| C68—C69 | 1.388 (9) | C202—H20C | 0.9800 |
| C69—H69 | 0.9500 | C202—H20D | 0.9800 |
| C69—C70 | 1.354 (10) | C202—H20E | 0.9800 |
| C70—H70 | 0.9500 | C217—H21J | 0.9900 |
| C70—C71 | 1.383 (9) | C217—H21K | 0.9900 |
| C71—C72 | 1.525 (10) | C217—C218 | 1.530 (13) |
| C72—C109 | 1.526 (8) | C218—H21L | 0.9900 |
| C72—C115 | 1.548 (8) | C218—H21M | 0.9900 |
| C82—H82C | 0.9900 | C218—C219 | 1.533 (13) |
| C82—H82D | 0.9900 | C219—H21N | 0.9900 |
| C82—H82A | 0.9900 | C219—H21O | 0.9900 |
| C82—H82B | 0.9900 | C219—C220 | 1.496 (14) |
| C82—C81 | 1.565 (11) | C220—H22A | 0.9800 |
| C82—C83 | 1.453 (12) | C220—H22B | 0.9800 |
| C82—C81B | 1.57 (3) | C220—H22C | 0.9800 |
| C82—C83B | 1.502 (14) | C205—H20F | 0.9900 |
| C85—H85A | 0.9900 | C205—H20G | 0.9900 |
| C85—H85B | 0.9900 | C205—C206 | 1.527 (15) |
| C85—C86 | 1.530 (9) | C206—H20H | 0.9900 |
| C86—H86A | 0.9900 | C206—H20I | 0.9900 |
| C86—H86B | 0.9900 | C206—C207 | 1.49 (6) |
| C86—C87 | 1.523 (9) | C207—H20J | 0.9900 |
| C87—H87A | 0.9900 | C207—H20K | 0.9900 |
| C87—H87B | 0.9900 | C207—C208 | 1.49 (2) |
| C87—C88 | 1.500 (9) | C208—H20L | 0.9800 |
| C88—H88A | 0.9900 | C208—H20M | 0.9800 |
| C88—H88B | 0.9900 | C208—H20N | 0.9800 |
| C88—C89 | 1.537 (9) | C75B—H75C | 0.9900 |
| C89—H89A | 0.9900 | C75B—H75D | 0.9900 |
| C89—H89B | 0.9900 | C75B—C76B | 1.450 (18) |
| C89—C90 | 1.509 (10) | C75B—C74B | 1.523 (18) |
| C90—H90A | 0.9800 | C78B—H78D | 0.9800 |
| C90—H90B | 0.9800 | C78B—H78E | 0.9800 |
| C90—H90C | 0.9800 | C78B—H78F | 0.9800 |
| C91—H91A | 0.9900 | C78B—C77B | 1.471 (8) |
| C91—H91B | 0.9900 | C76B—H76C | 0.9900 |
| C91—C92 | 1.488 (9) | C76B—H76D | 0.9900 |
| C92—H92A | 0.9900 | C76B—C77B | 1.525 (13) |
| C92—H92B | 0.9900 | C77B—H77C | 0.9900 |
| C92—H92C | 0.9900 | C77B—H77D | 0.9900 |
| C92—H92D | 0.9900 | C73B—H73C | 0.9900 |
| C92—C93 | 1.613 (11) | C73B—H73D | 0.9900 |
| C92—C93B | 1.522 (13) | C73B—C74B | 1.517 (18) |
| C97—H97A | 0.9900 | C73B—C18B | 1.483 (17) |
| C97—H97B | 0.9900 | C74B—H74C | 0.9900 |
| C97—C98 | 1.507 (9) | C74B—H74D | 0.9900 |
| C98—H98A | 0.9900 | C79B—H79C | 0.9900 |
| C98—H98B | 0.9900 | C79B—H79D | 0.9900 |
| C98—C99 | 1.532 (8) | C79B—C80B | 1.521 (18) |
| C99—H99A | 0.9900 | C79B—C18B | 1.533 (17) |
| C99—H99B | 0.9900 | C80B—H80C | 0.9900 |
| C99—C100 | 1.499 (11) | C80B—H80D | 0.9900 |
| C100—H10C | 0.9900 | C80B—C81B | 1.530 (18) |
| C100—H10D | 0.9900 | C81B—H81C | 0.9900 |
| C100—H10A | 0.9900 | C81B—H81D | 0.9900 |
| C100—H10B | 0.9900 | C83B—H83C | 0.9900 |
| C100—C101 | 1.555 (12) | C83B—H83D | 0.9900 |
| C100—C201 | 1.523 (12) | C83B—C84B | 1.501 (15) |
| C103—H10E | 0.9900 | C84B—H84D | 0.9800 |
| C103—H10F | 0.9900 | C84B—H84E | 0.9800 |
| C103—C104 | 1.516 (9) | C84B—H84F | 0.9800 |
| C104—H10G | 0.9903 | C1S—H1SA | 0.9800 |
| C104—H10H | 0.9900 | C1S—H1SB | 0.9800 |
| C104—C105 | 1.537 (12) | C1S—H1SC | 0.9800 |
| C104—C205 | 1.534 (14) | C1S—C2S | 1.53 (2) |
| C109—H10I | 0.9900 | C2S—H2SA | 0.9900 |
| C109—H10J | 0.9900 | C2S—H2SB | 0.9900 |
| C109—C110 | 1.520 (9) | C2S—C3S | 1.52 (3) |
| C110—H11A | 0.9900 | C3S—H3SA | 0.9900 |
| C110—H11B | 0.9900 | C3S—H3SB | 0.9900 |
| C110—H11C | 0.9900 | C3S—C4S | 1.55 (3) |
| C110—H11D | 0.9900 | C4S—H4SA | 0.9900 |
| C110—C111 | 1.526 (11) | C4S—H4SB | 0.9900 |
| C110—C211 | 1.528 (14) | C4S—C5S | 1.54 (3) |
| C115—H11E | 0.9900 | C5S—H5SA | 0.9800 |
| C115—H11F | 0.9900 | C5S—H5SB | 0.9800 |
| C115—C116 | 1.499 (9) | C5S—H5SC | 0.9800 |
| Cl2—Ir1—Cl1 | 83.11 (5) | C74B—C74—C75A | 116 (2) |
| N3—Ir1—Cl1 | 94.59 (13) | C74B—C74—C75B | 51.4 (14) |
| N3—Ir1—Cl2 | 94.04 (15) | C74—C75A—H75A | 108.0 |
| N3—Ir1—N4 | 171.84 (19) | C74—C75A—H75B | 108.0 |
| N4—Ir1—Cl1 | 93.53 (15) | C74—C75A—C76 | 117.2 (10) |
| N4—Ir1—Cl2 | 87.70 (15) | H75A—C75A—H75B | 107.2 |
| C37—Ir1—Cl1 | 87.52 (17) | C76—C75A—H75A | 108.0 |
| C37—Ir1—Cl2 | 168.90 (17) | C76—C75A—H75B | 108.0 |
| C37—Ir1—N3 | 80.7 (2) | C75A—C76—H76A | 109.5 |
| C37—Ir1—N4 | 98.9 (2) | C75A—C76—H76B | 109.5 |
| C37—Ir1—C55 | 95.6 (2) | H76A—C76—H76B | 108.0 |
| C55—Ir1—Cl1 | 173.97 (18) | C77—C76—C75A | 110.9 (12) |
| C55—Ir1—Cl2 | 94.28 (19) | C77—C76—H76A | 109.5 |
| C55—Ir1—N3 | 91.0 (2) | C77—C76—H76B | 109.5 |
| C55—Ir1—N4 | 80.9 (2) | C76—C77—H77A | 108.9 |
| Cl1—Ir2—Cl2 | 83.39 (5) | C76—C77—H77B | 108.9 |
| N1—Ir2—Cl1 | 94.21 (15) | C76—C77—C78 | 113.2 (14) |
| N1—Ir2—Cl2 | 91.21 (14) | H77A—C77—H77B | 107.7 |
| N2—Ir2—Cl1 | 92.18 (16) | C78—C77—H77A | 108.9 |
| N2—Ir2—Cl2 | 94.92 (14) | C78—C77—H77B | 108.9 |
| N2—Ir2—N1 | 171.6 (2) | C77—C78—H78A | 109.5 |
| C1—Ir2—Cl1 | 173.83 (18) | C77—C78—H78B | 109.5 |
| C1—Ir2—Cl2 | 92.49 (18) | C77—C78—H78C | 109.5 |
| C1—Ir2—N1 | 81.3 (2) | H78A—C78—H78B | 109.5 |
| C1—Ir2—N2 | 92.7 (2) | H78A—C78—H78C | 109.5 |
| C1—Ir2—C19 | 93.4 (3) | H78B—C78—H78C | 109.5 |
| C19—Ir2—Cl1 | 91.01 (19) | C18—C79—H79A | 108.3 |
| C19—Ir2—Cl2 | 173.02 (19) | C18—C79—H79B | 108.3 |
| C19—Ir2—N1 | 93.3 (2) | C18—C79—C80 | 115.8 (7) |
| C19—Ir2—N2 | 81.1 (2) | C18—C79—C73B | 41.6 (8) |
| Ir2—Cl1—Ir1 | 96.88 (5) | H79A—C79—H79B | 107.4 |
| Ir1—Cl2—Ir2 | 96.04 (5) | C80—C79—H79A | 108.3 |
| C7—N1—Ir2 | 114.3 (4) | C80—C79—H79B | 108.3 |
| C11—N1—Ir2 | 125.1 (4) | C80—C79—C73B | 157.3 (10) |
| C11—N1—C7 | 120.4 (5) | C73B—C79—H79A | 83.2 |
| C25—N2—Ir2 | 114.9 (4) | C73B—C79—H79B | 85.6 |
| C25—N2—C29 | 120.5 (5) | C79B—C79—C18 | 104.9 (15) |
| C29—N2—Ir2 | 124.0 (4) | C79B—C79—H79A | 122.0 |
| C43—N3—Ir1 | 116.2 (4) | C79B—C79—H79B | 105.2 |
| C43—N3—C47 | 119.6 (5) | C79B—C79—C80 | 14.3 (16) |
| C47—N3—Ir1 | 123.6 (4) | C79B—C79—C73B | 145.9 (17) |
| C61—N4—Ir1 | 115.1 (4) | C79B—C79—C18B | 87.4 (15) |
| C65—N4—Ir1 | 124.8 (4) | C18B—C79—C18 | 17.6 (9) |
| C65—N4—C61 | 119.7 (6) | C18B—C79—H79A | 119.9 |
| C2—C1—Ir2 | 128.4 (5) | C18B—C79—H79B | 113.4 |
| C2—C1—C6 | 117.3 (6) | C18B—C79—C80 | 98.6 (11) |
| C6—C1—Ir2 | 114.3 (5) | C18B—C79—C73B | 58.9 (9) |
| C1—C2—H2 | 119.8 | C79—C80—H80A | 109.0 |
| C3—C2—C1 | 120.4 (6) | C79—C80—H80B | 109.0 |
| C3—C2—H2 | 119.8 | H80A—C80—H80B | 107.8 |
| C2—C3—C4 | 121.3 (6) | C81—C80—C79 | 112.8 (8) |
| C2—C3—C12 | 130.8 (6) | C81—C80—H80A | 109.0 |
| C4—C3—C12 | 108.0 (6) | C81—C80—H80B | 109.0 |
| C3—C4—C18 | 111.6 (6) | C79B—C80—C79 | 20 (2) |
| C3—C4—C18B | 110.6 (8) | C79B—C80—H80A | 113.4 |
| C5—C4—C3 | 119.6 (6) | C79B—C80—H80B | 89.8 |
| C5—C4—C18 | 128.4 (6) | C79B—C80—C81 | 125 (2) |
| C5—C4—C18B | 128.1 (8) | C79B—C80—C80B | 115 (3) |
| C18B—C4—C18 | 18.9 (7) | C80B—C80—C79 | 134.1 (17) |
| C4—C5—H5 | 120.3 | C80B—C80—H80A | 81.0 |
| C4—C5—C6 | 119.4 (6) | C80B—C80—H80B | 30.8 |
| C6—C5—H5 | 120.3 | C80B—C80—C81 | 104.9 (16) |
| C1—C6—C7 | 114.7 (6) | C82—C81—H81A | 109.5 |
| C5—C6—C1 | 122.0 (6) | C82—C81—H81B | 109.5 |
| C5—C6—C7 | 123.3 (6) | C82—C81—C79B | 127.0 (11) |
| N1—C7—C6 | 115.5 (5) | C82—C81—C81B | 54.4 (11) |
| N1—C7—C8 | 118.6 (6) | C80—C81—C82 | 110.8 (9) |
| C8—C7—C6 | 125.9 (6) | C80—C81—H81A | 109.5 |
| C7—C8—H8 | 119.1 | C80—C81—H81B | 109.5 |
| C9—C8—C7 | 121.8 (7) | C80—C81—C79B | 16.3 (8) |
| C9—C8—H8 | 119.1 | C80—C81—C81B | 75.1 (10) |
| C8—C9—H9 | 121.9 | H81A—C81—H81B | 108.1 |
| C10—C9—C8 | 116.3 (7) | C79B—C81—H81A | 99.1 |
| C10—C9—H9 | 121.9 | C79B—C81—H81B | 102.3 |
| F1—C10—C11 | 118.2 (6) | C81B—C81—H81A | 162.8 |
| C9—C10—F1 | 119.0 (6) | C81B—C81—H81B | 85.0 |
| C9—C10—C11 | 122.8 (6) | C81B—C81—C79B | 88.6 (11) |
| N1—C11—C10 | 120.0 (6) | C82—C83—H83A | 112.7 |
| N1—C11—H11 | 120.0 | C82—C83—H83B | 112.7 |
| C10—C11—H11 | 120.0 | C82—C83—C84 | 95.0 (13) |
| C13—C12—C3 | 130.4 (6) | C82—C83—C83B | 61.4 (11) |
| C13—C12—C17 | 120.8 (6) | H83A—C83—H83B | 110.2 |
| C17—C12—C3 | 108.8 (6) | C84—C83—H83A | 112.7 |
| C12—C13—H13 | 120.9 | C84—C83—H83B | 112.7 |
| C12—C13—C14 | 118.1 (6) | C81B—C83—C82 | 70.5 (18) |
| C14—C13—H13 | 120.9 | C81B—C83—H83A | 108.4 |
| C13—C14—H14 | 119.6 | C81B—C83—H83B | 47.9 |
| C15—C14—C13 | 120.7 (6) | C81B—C83—C84 | 139 (3) |
| C15—C14—H14 | 119.7 | C81B—C83—C83B | 128 (2) |
| C14—C15—H15 | 119.5 | C83B—C83—H83A | 107.7 |
| C16—C15—C14 | 121.0 (6) | C83B—C83—H83B | 140.1 |
| C16—C15—H15 | 119.5 | C83B—C83—C84 | 38.1 (18) |
| C15—C16—H16 | 120.7 | C83—C84—H84A | 109.5 |
| C15—C16—C17 | 118.7 (7) | C83—C84—H84B | 109.5 |
| C17—C16—H16 | 120.7 | C83—C84—H84C | 109.5 |
| C12—C17—C18 | 111.9 (6) | H84A—C84—H84B | 109.5 |
| C12—C17—C18B | 109.3 (8) | H84A—C84—H84C | 109.5 |
| C16—C17—C12 | 120.7 (6) | H84B—C84—H84C | 109.5 |
| C16—C17—C18 | 127.2 (7) | C83B—C84—C83 | 66.1 (19) |
| C16—C17—C18B | 127.8 (8) | C83B—C84—H84A | 154.4 |
| C18—C17—C18B | 18.6 (7) | C83B—C84—H84B | 53.9 |
| C20—C19—Ir2 | 128.1 (5) | C83B—C84—H84C | 95.3 |
| C20—C19—C24 | 116.9 (6) | C92—C93—H93A | 108.3 |
| C24—C19—Ir2 | 114.6 (4) | C92—C93—H93B | 108.3 |
| C19—C20—H20 | 119.4 | H93A—C93—H93B | 107.4 |
| C21—C20—C19 | 121.2 (6) | C94—C93—C92 | 115.8 (11) |
| C21—C20—H20 | 119.4 | C94—C93—H93A | 108.3 |
| C20—C21—C22 | 120.9 (6) | C94—C93—H93B | 108.3 |
| C20—C21—C30 | 131.3 (6) | C93—C94—H94A | 109.5 |
| C22—C21—C30 | 107.8 (6) | C93—C94—H94B | 109.5 |
| C21—C22—C36 | 111.9 (6) | C93—C94—C95 | 110.7 (12) |
| C23—C22—C21 | 119.7 (6) | H94A—C94—H94B | 108.1 |
| C23—C22—C36 | 128.4 (7) | C95—C94—H94A | 109.5 |
| C22—C23—H23 | 120.4 | C95—C94—H94B | 109.5 |
| C24—C23—C22 | 119.2 (7) | C94—C95—H95A | 110.7 |
| C24—C23—H23 | 120.4 | C94—C95—H95B | 110.7 |
| C19—C24—C25 | 114.0 (6) | H95A—C95—H95B | 108.8 |
| C23—C24—C19 | 122.0 (6) | C96—C95—C94 | 105.0 (12) |
| C23—C24—C25 | 124.0 (6) | C96—C95—H95A | 110.7 |
| N2—C25—C24 | 115.1 (6) | C96—C95—H95B | 110.7 |
| N2—C25—C26 | 119.6 (6) | C95—C96—H96A | 109.5 |
| C26—C25—C24 | 125.3 (6) | C95—C96—H96B | 109.5 |
| C25—C26—H26 | 119.9 | C95—C96—H96C | 109.5 |
| C27—C26—C25 | 120.3 (7) | H96A—C96—H96B | 109.5 |
| C27—C26—H26 | 119.9 | H96A—C96—H96C | 109.5 |
| C26—C27—H27 | 120.8 | H96B—C96—H96C | 109.5 |
| C26—C27—C28 | 118.4 (7) | C100—C101—H10K | 110.1 |
| C28—C27—H27 | 120.8 | C100—C101—H10L | 110.1 |
| F2—C28—C27 | 119.9 (6) | H10K—C101—H10L | 108.4 |
| F2—C28—C29 | 119.0 (7) | C102—C101—C100 | 108.2 (10) |
| C29—C28—C27 | 121.0 (7) | C102—C101—H10K | 110.1 |
| N2—C29—H29 | 120.0 | C102—C101—H10L | 110.1 |
| C28—C29—N2 | 120.1 (6) | C101—C102—H10M | 109.5 |
| C28—C29—H29 | 120.0 | C101—C102—H10N | 109.5 |
| C31—C30—C21 | 130.3 (7) | C101—C102—H10O | 109.5 |
| C35—C30—C21 | 108.6 (6) | H10M—C102—H10N | 109.5 |
| C35—C30—C31 | 121.1 (6) | H10M—C102—H10O | 109.5 |
| C30—C31—H31 | 121.4 | H10N—C102—H10O | 109.5 |
| C32—C31—C30 | 117.2 (7) | C104—C105—H10P | 109.6 |
| C32—C31—H31 | 121.4 | C104—C105—H10Q | 109.6 |
| C31—C32—H32 | 119.3 | H10P—C105—H10Q | 108.1 |
| C33—C32—C31 | 121.4 (7) | C106—C105—C104 | 110.3 (15) |
| C33—C32—H32 | 119.3 | C106—C105—H10P | 109.6 |
| C32—C33—H33 | 119.2 | C106—C105—H10Q | 109.6 |
| C34—C33—C32 | 121.5 (7) | C105—C106—H10R | 103.4 |
| C34—C33—H33 | 119.2 | C105—C106—H10S | 103.4 |
| C33—C34—H34 | 120.3 | H10R—C106—H10S | 105.2 |
| C33—C34—C35 | 119.4 (7) | C107—C106—C105 | 135.1 (19) |
| C35—C34—H34 | 120.3 | C107—C106—H10R | 103.4 |
| C30—C35—C34 | 119.3 (7) | C107—C106—H10S | 103.4 |
| C30—C35—C36 | 111.5 (6) | C106—C107—H10T | 107.2 |
| C34—C35—C36 | 129.2 (7) | C106—C107—H10U | 107.2 |
| C22—C36—C85 | 111.2 (6) | C106—C107—C108 | 120.5 (19) |
| C22—C36—C91 | 114.1 (6) | H10T—C107—H10U | 106.8 |
| C35—C36—C22 | 100.0 (6) | C108—C107—H10T | 107.2 |
| C35—C36—C85 | 111.7 (6) | C108—C107—H10U | 107.2 |
| C35—C36—C91 | 112.2 (7) | C107—C108—H10V | 109.5 |
| C85—C36—C91 | 107.6 (7) | C107—C108—H10W | 109.5 |
| C38—C37—Ir1 | 128.2 (5) | C107—C108—H10X | 109.5 |
| C38—C37—C42 | 117.7 (6) | H10V—C108—H10W | 109.5 |
| C42—C37—Ir1 | 113.6 (4) | H10V—C108—H10X | 109.5 |
| C37—C38—H38 | 119.8 | H10W—C108—H10X | 109.5 |
| C39—C38—C37 | 120.4 (6) | C110—C111—H11K | 106.9 |
| C39—C38—H38 | 119.8 | C110—C111—H11L | 106.9 |
| C38—C39—C40 | 121.1 (6) | C110—C111—C112 | 121.6 (11) |
| C38—C39—C48 | 131.1 (6) | H11K—C111—H11L | 106.7 |
| C40—C39—C48 | 107.8 (5) | C112—C111—H11K | 106.9 |
| C39—C40—C54 | 111.6 (5) | C112—C111—H11L | 106.9 |
| C41—C40—C39 | 119.6 (6) | C111—C112—H11M | 107.3 |
| C41—C40—C54 | 128.9 (6) | C111—C112—H11N | 107.3 |
| C40—C41—H41 | 120.2 | H11M—C112—H11N | 106.9 |
| C40—C41—C42 | 119.5 (6) | C113—C112—C111 | 120.2 (14) |
| C42—C41—H41 | 120.2 | C113—C112—H11M | 107.3 |
| C37—C42—C43 | 114.9 (5) | C113—C112—H11N | 107.3 |
| C41—C42—C37 | 121.6 (6) | C112—C113—H11O | 109.1 |
| C41—C42—C43 | 123.4 (6) | C112—C113—H11P | 109.1 |
| N3—C43—C42 | 113.8 (5) | C112—C113—C114 | 112.3 (16) |
| N3—C43—C44 | 120.3 (6) | H11O—C113—H11P | 107.9 |
| C44—C43—C42 | 125.6 (6) | C114—C113—H11O | 109.1 |
| C43—C44—H44 | 119.5 | C114—C113—H11P | 109.1 |
| C43—C44—C45 | 121.0 (6) | C113—C114—H11Q | 109.5 |
| C45—C44—H44 | 119.5 | C113—C114—H11R | 109.5 |
| C44—C45—H45 | 121.6 | C113—C114—H11S | 109.5 |
| C46—C45—C44 | 116.8 (6) | H11Q—C114—H11R | 109.5 |
| C46—C45—H45 | 121.6 | H11Q—C114—H11S | 109.5 |
| C45—C46—F3 | 119.3 (6) | H11R—C114—H11S | 109.5 |
| C45—C46—C47 | 122.5 (7) | C116—C117—H11T | 110.7 |
| C47—C46—F3 | 118.1 (6) | C116—C117—H11U | 110.7 |
| N3—C47—C46 | 119.7 (6) | H11T—C117—H11U | 108.8 |
| N3—C47—H47 | 120.2 | C118—C117—C116 | 105.4 (11) |
| C46—C47—H47 | 120.2 | C118—C117—H11T | 110.7 |
| C49—C48—C39 | 130.9 (6) | C118—C117—H11U | 110.7 |
| C49—C48—C53 | 120.5 (6) | C117—C118—H11V | 109.6 |
| C53—C48—C39 | 108.6 (5) | C117—C118—H11W | 109.6 |
| C48—C49—H49 | 120.8 | C117—C118—C119 | 110.2 (12) |
| C48—C49—C50 | 118.4 (6) | H11V—C118—H11W | 108.1 |
| C50—C49—H49 | 120.8 | C119—C118—H11V | 109.6 |
| C49—C50—H50 | 119.8 | C119—C118—H11W | 109.6 |
| C51—C50—C49 | 120.4 (6) | C118—C119—H11X | 109.5 |
| C51—C50—H50 | 119.8 | C118—C119—H11Y | 109.5 |
| C50—C51—H51 | 119.4 | C118—C119—C120 | 110.7 (15) |
| C50—C51—C52 | 121.1 (6) | H11X—C119—H11Y | 108.1 |
| C52—C51—H51 | 119.4 | C120—C119—H11X | 109.5 |
| C51—C52—H52 | 120.5 | C120—C119—H11Y | 109.5 |
| C53—C52—C51 | 119.0 (6) | C119—C120—H12A | 109.5 |
| C53—C52—H52 | 120.5 | C119—C120—H12B | 109.5 |
| C48—C53—C54 | 110.7 (6) | C119—C120—H12C | 109.5 |
| C52—C53—C48 | 120.5 (6) | H12A—C120—H12B | 109.5 |
| C52—C53—C54 | 128.7 (6) | H12A—C120—H12C | 109.5 |
| C40—C54—C53 | 101.4 (5) | H12B—C120—H12C | 109.5 |
| C40—C54—C97 | 112.0 (6) | H96D—C96B—H96E | 109.5 |
| C40—C54—C103 | 112.8 (5) | H96D—C96B—H96F | 109.5 |
| C53—C54—C97 | 110.3 (5) | H96E—C96B—H96F | 109.5 |
| C53—C54—C103 | 110.6 (6) | C95B—C96B—H96D | 109.5 |
| C103—C54—C97 | 109.5 (6) | C95B—C96B—H96E | 109.5 |
| C56—C55—Ir1 | 127.3 (4) | C95B—C96B—H96F | 109.5 |
| C56—C55—C60 | 119.0 (6) | C110—C211—H21A | 111.1 |
| C60—C55—Ir1 | 113.6 (5) | C110—C211—H21B | 111.1 |
| C55—C56—H56 | 120.4 | H21A—C211—H21B | 109.0 |
| C55—C56—C57 | 119.2 (6) | C212—C211—C110 | 103.4 (16) |
| C57—C56—H56 | 120.4 | C212—C211—H21A | 111.1 |
| C56—C57—C58 | 121.4 (6) | C212—C211—H21B | 111.1 |
| C56—C57—C66 | 129.9 (6) | C211—C212—H21C | 109.3 |
| C58—C57—C66 | 108.6 (6) | C211—C212—H21D | 109.3 |
| C57—C58—C72 | 110.4 (6) | H21C—C212—H21D | 107.9 |
| C59—C58—C57 | 119.9 (6) | C213—C212—C211 | 111.8 (17) |
| C59—C58—C72 | 129.7 (6) | C213—C212—H21C | 109.3 |
| C58—C59—H59 | 120.4 | C213—C212—H21D | 109.3 |
| C58—C59—C60 | 119.1 (6) | C212—C213—H21E | 109.5 |
| C60—C59—H59 | 120.4 | C212—C213—H21F | 109.5 |
| C55—C60—C61 | 115.7 (6) | C212—C213—C214 | 111 (2) |
| C59—C60—C55 | 121.2 (6) | H21E—C213—H21F | 108.1 |
| C59—C60—C61 | 123.0 (6) | C214—C213—H21E | 109.5 |
| N4—C61—C60 | 114.0 (5) | C214—C213—H21F | 109.5 |
| N4—C61—C62 | 119.8 (6) | C213—C214—H21G | 109.5 |
| C62—C61—C60 | 126.2 (6) | C213—C214—H21H | 109.5 |
| C61—C62—H62 | 119.4 | C213—C214—H21I | 109.5 |
| C63—C62—C61 | 121.1 (7) | H21G—C214—H21H | 109.5 |
| C63—C62—H62 | 119.4 | H21G—C214—H21I | 109.5 |
| C62—C63—H63 | 121.3 | H21H—C214—H21I | 109.5 |
| C64—C63—C62 | 117.3 (7) | C92—C93B—H93C | 111.5 |
| C64—C63—H63 | 121.3 | C92—C93B—H93D | 111.5 |
| F4—C64—C65 | 117.0 (7) | C92—C93B—C94B | 101.4 (16) |
| C63—C64—F4 | 120.6 (7) | H93C—C93B—H93D | 109.3 |
| C63—C64—C65 | 122.4 (7) | C94B—C93B—H93C | 111.5 |
| N4—C65—C64 | 119.6 (6) | C94B—C93B—H93D | 111.5 |
| N4—C65—H65 | 120.2 | C93B—C94B—H94C | 104.4 |
| C64—C65—H65 | 120.2 | C93B—C94B—H94D | 104.4 |
| C67—C66—C57 | 130.2 (6) | H94C—C94B—H94D | 105.6 |
| C67—C66—C71 | 120.7 (6) | C95B—C94B—C93B | 132 (3) |
| C71—C66—C57 | 109.1 (6) | C95B—C94B—H94C | 104.4 |
| C66—C67—H67 | 120.8 | C95B—C94B—H94D | 104.4 |
| C66—C67—C68 | 118.5 (6) | C96B—C95B—C94B | 107 (2) |
| C68—C67—H67 | 120.8 | C96B—C95B—H95C | 110.3 |
| C67—C68—H68 | 120.3 | C96B—C95B—H95D | 110.3 |
| C69—C68—C67 | 119.4 (7) | C94B—C95B—H95C | 110.3 |
| C69—C68—H68 | 120.3 | C94B—C95B—H95D | 110.3 |
| C68—C69—H69 | 118.8 | H95C—C95B—H95D | 108.5 |
| C70—C69—C68 | 122.4 (7) | C100—C201—H20A | 110.8 |
| C70—C69—H69 | 118.8 | C100—C201—H20B | 110.8 |
| C69—C70—H70 | 120.6 | H20A—C201—H20B | 108.9 |
| C69—C70—C71 | 118.8 (6) | C202—C201—C100 | 105 (3) |
| C71—C70—H70 | 120.6 | C202—C201—H20A | 110.8 |
| C66—C71—C72 | 110.3 (6) | C202—C201—H20B | 110.8 |
| C70—C71—C66 | 120.2 (7) | C201—C202—H20C | 109.5 |
| C70—C71—C72 | 129.5 (6) | C201—C202—H20D | 109.5 |
| C58—C72—C115 | 110.9 (6) | C201—C202—H20E | 109.5 |
| C71—C72—C58 | 101.5 (5) | H20C—C202—H20D | 109.5 |
| C71—C72—C109 | 112.7 (6) | H20C—C202—H20E | 109.5 |
| C71—C72—C115 | 112.5 (6) | H20D—C202—H20E | 109.5 |
| C109—C72—C58 | 111.7 (6) | C116—C217—H21J | 106.6 |
| C109—C72—C115 | 107.6 (6) | C116—C217—H21K | 106.6 |
| H82C—C82—H82D | 108.7 | H21J—C217—H21K | 106.5 |
| H82C—C82—H82A | 61.7 | C218—C217—C116 | 123.1 (15) |
| H82C—C82—H82B | 93.7 | C218—C217—H21J | 106.6 |
| H82D—C82—H82A | 137.4 | C218—C217—H21K | 106.6 |
| H82D—C82—H82B | 28.8 | C217—C218—H21L | 107.2 |
| H82A—C82—H82B | 108.7 | C217—C218—H21M | 107.2 |
| C81—C82—H82C | 110.6 | C217—C218—C219 | 120 (2) |
| C81—C82—H82D | 110.6 | H21L—C218—H21M | 106.9 |
| C81—C82—H82A | 50.4 | C219—C218—H21L | 107.2 |
| C81—C82—H82B | 94.7 | C219—C218—H21M | 107.2 |
| C81—C82—C81B | 71.2 (14) | C218—C219—H21N | 109.3 |
| C83—C82—H82C | 110.6 | C218—C219—H21O | 109.3 |
| C83—C82—H82D | 110.6 | H21N—C219—H21O | 107.9 |
| C83—C82—H82A | 111.5 | C220—C219—C218 | 112 (2) |
| C83—C82—H82B | 139.4 | C220—C219—H21N | 109.3 |
| C83—C82—C81 | 105.7 (11) | C220—C219—H21O | 109.3 |
| C83—C82—C81B | 48.5 (12) | C219—C220—H22A | 109.5 |
| C83—C82—C83B | 60.4 (16) | C219—C220—H22B | 109.5 |
| C81B—C82—H82C | 155.7 | C219—C220—H22C | 109.5 |
| C81B—C82—H82D | 92.3 | H22A—C220—H22B | 109.5 |
| C81B—C82—H82A | 110.5 | H22A—C220—H22C | 109.5 |
| C81B—C82—H82B | 110.5 | H22B—C220—H22C | 109.5 |
| C83B—C82—H82C | 60.6 | C104—C205—H20F | 105.3 |
| C83B—C82—H82D | 96.0 | C104—C205—H20G | 105.3 |
| C83B—C82—H82A | 110.5 | H20F—C205—H20G | 106.0 |
| C83B—C82—H82B | 110.5 | C206—C205—C104 | 128 (4) |
| C83B—C82—C81 | 153 (2) | C206—C205—H20F | 105.3 |
| C83B—C82—C81B | 106 (2) | C206—C205—H20G | 105.3 |
| C36—C85—H85A | 107.6 | C205—C206—H20H | 103.1 |
| C36—C85—H85B | 107.6 | C205—C206—H20I | 103.1 |
| H85A—C85—H85B | 107.1 | H20H—C206—H20I | 105.1 |
| C86—C85—C36 | 118.8 (6) | C207—C206—C205 | 136 (4) |
| C86—C85—H85A | 107.6 | C207—C206—H20H | 103.1 |
| C86—C85—H85B | 107.6 | C207—C206—H20I | 103.1 |
| C85—C86—H86A | 109.3 | C206—C207—H20J | 109.6 |
| C85—C86—H86B | 109.3 | C206—C207—H20K | 109.6 |
| H86A—C86—H86B | 108.0 | H20J—C207—H20K | 108.2 |
| C87—C86—C85 | 111.5 (7) | C208—C207—C206 | 110 (5) |
| C87—C86—H86A | 109.3 | C208—C207—H20J | 109.6 |
| C87—C86—H86B | 109.3 | C208—C207—H20K | 109.6 |
| C86—C87—H87A | 108.6 | C207—C208—H20L | 109.5 |
| C86—C87—H87B | 108.6 | C207—C208—H20M | 109.5 |
| H87A—C87—H87B | 107.6 | C207—C208—H20N | 109.5 |
| C88—C87—C86 | 114.5 (7) | H20L—C208—H20M | 109.5 |
| C88—C87—H87A | 108.6 | H20L—C208—H20N | 109.5 |
| C88—C87—H87B | 108.6 | H20M—C208—H20N | 109.5 |
| C87—C88—H88A | 109.3 | C73—C75B—H75C | 100.2 |
| C87—C88—H88B | 109.3 | C73—C75B—H75D | 96.7 |
| C87—C88—C89 | 111.8 (8) | C74—C75B—C73 | 46.0 (7) |
| H88A—C88—H88B | 107.9 | C74—C75B—H75C | 136.6 |
| C89—C88—H88A | 109.3 | C74—C75B—H75D | 103.8 |
| C89—C88—H88B | 109.3 | H75C—C75B—H75D | 106.9 |
| C88—C89—H89A | 108.9 | C76B—C75B—C73 | 135.6 (19) |
| C88—C89—H89B | 108.9 | C76B—C75B—C74 | 91.5 (16) |
| H89A—C89—H89B | 107.7 | C76B—C75B—H75C | 107.4 |
| C90—C89—C88 | 113.3 (8) | C76B—C75B—H75D | 107.4 |
| C90—C89—H89A | 108.9 | C76B—C75B—C74B | 120 (2) |
| C90—C89—H89B | 108.9 | C74B—C75B—C73 | 16.0 (11) |
| C89—C90—H90A | 109.5 | C74B—C75B—C74 | 33.0 (12) |
| C89—C90—H90B | 109.5 | C74B—C75B—H75C | 107.4 |
| C89—C90—H90C | 109.5 | C74B—C75B—H75D | 107.4 |
| H90A—C90—H90B | 109.5 | H78D—C78B—H78E | 109.5 |
| H90A—C90—H90C | 109.5 | H78D—C78B—H78F | 109.5 |
| H90B—C90—H90C | 109.5 | H78E—C78B—H78F | 109.5 |
| C36—C91—H91A | 108.6 | C77B—C78B—H78D | 109.5 |
| C36—C91—H91B | 108.6 | C77B—C78B—H78E | 109.5 |
| H91A—C91—H91B | 107.6 | C77B—C78B—H78F | 109.5 |
| C92—C91—C36 | 114.7 (7) | C75B—C76B—H76C | 107.7 |
| C92—C91—H91A | 108.6 | C75B—C76B—H76D | 107.7 |
| C92—C91—H91B | 108.6 | C75B—C76B—C77B | 118 (2) |
| C91—C92—H92A | 107.0 | H76C—C76B—H76D | 107.1 |
| C91—C92—H92B | 107.0 | C77B—C76B—H76C | 107.7 |
| C91—C92—H92C | 111.5 | C77B—C76B—H76D | 107.7 |
| C91—C92—H92D | 111.5 | C78B—C77B—C76B | 100.0 (17) |
| C91—C92—C93 | 121.4 (9) | C78B—C77B—H77C | 111.8 |
| C91—C92—C93B | 101.2 (12) | C78B—C77B—H77D | 111.8 |
| H92A—C92—H92B | 106.7 | C76B—C77B—H77C | 111.8 |
| H92C—C92—H92D | 109.3 | C76B—C77B—H77D | 111.8 |
| C93—C92—H92A | 107.0 | H77C—C77B—H77D | 109.5 |
| C93—C92—H92B | 107.0 | C18—C73B—C79 | 63.1 (10) |
| C93B—C92—H92C | 111.5 | C18—C73B—H73C | 114.9 |
| C93B—C92—H92D | 111.5 | C18—C73B—H73D | 115.8 |
| C54—C97—H97A | 108.2 | C18—C73B—C74B | 104.7 (19) |
| C54—C97—H97B | 108.2 | C18—C73B—C18B | 16.4 (8) |
| H97A—C97—H97B | 107.4 | C73—C73B—C18 | 100 (2) |
| C98—C97—C54 | 116.2 (6) | C73—C73B—C79 | 161 (2) |
| C98—C97—H97A | 108.2 | C73—C73B—H73C | 108.1 |
| C98—C97—H97B | 108.2 | C73—C73B—H73D | 111.1 |
| C97—C98—H98A | 109.3 | C73—C73B—C74B | 5.2 (16) |
| C97—C98—H98B | 109.3 | C73—C73B—C18B | 116 (2) |
| C97—C98—C99 | 111.7 (7) | C79—C73B—H73C | 87.5 |
| H98A—C98—H98B | 107.9 | C79—C73B—H73D | 72.7 |
| C99—C98—H98A | 109.3 | H73C—C73B—H73D | 106.8 |
| C99—C98—H98B | 109.3 | C74B—C73B—C79 | 165 (2) |
| C98—C99—H99A | 108.8 | C74B—C73B—H73C | 107.0 |
| C98—C99—H99B | 108.8 | C74B—C73B—H73D | 107.0 |
| H99A—C99—H99B | 107.7 | C18B—C73B—C79 | 46.9 (9) |
| C100—C99—C98 | 114.0 (8) | C18B—C73B—H73C | 107.0 |
| C100—C99—H99A | 108.8 | C18B—C73B—H73D | 107.0 |
| C100—C99—H99B | 108.8 | C18B—C73B—C74B | 121.2 (19) |
| C99—C100—H10C | 108.4 | C73—C74B—C74 | 124 (4) |
| C99—C100—H10D | 108.4 | C73—C74B—C75B | 125 (4) |
| C99—C100—H10A | 107.4 | C73—C74B—C73B | 7 (2) |
| C99—C100—H10B | 107.4 | C73—C74B—H74C | 107.2 |
| C99—C100—C101 | 119.7 (11) | C73—C74B—H74D | 101.6 |
| C99—C100—C201 | 116 (2) | C74—C74B—C75B | 96 (2) |
| H10C—C100—H10D | 107.5 | C74—C74B—C73B | 130 (3) |
| H10A—C100—H10B | 106.9 | C74—C74B—H74C | 93.2 |
| C101—C100—H10A | 107.4 | C74—C74B—H74D | 22.8 |
| C101—C100—H10B | 107.4 | C75B—C74B—H74C | 107.6 |
| C201—C100—H10C | 108.4 | C75B—C74B—H74D | 107.6 |
| C201—C100—H10D | 108.4 | C73B—C74B—C75B | 119 (2) |
| C54—C103—H10E | 108.4 | C73B—C74B—H74C | 107.6 |
| C54—C103—H10F | 108.4 | C73B—C74B—H74D | 107.6 |
| H10E—C103—H10F | 107.5 | H74C—C74B—H74D | 107.1 |
| C104—C103—C54 | 115.5 (6) | C18—C79B—C81 | 165.1 (15) |
| C104—C103—H10E | 108.4 | C18—C79B—H79C | 104.9 |
| C104—C103—H10F | 108.4 | C18—C79B—H79D | 104.1 |
| C103—C104—H10G | 106.7 | C79—C79B—C18 | 48.3 (11) |
| C103—C104—H10H | 106.4 | C79—C79B—C81 | 117.0 (19) |
| C103—C104—C105 | 106.2 (10) | C79—C79B—H79C | 76.5 |
| C103—C104—C205 | 127 (2) | C79—C79B—H79D | 76.5 |
| H10G—C104—H10H | 106.5 | C79—C79B—C80B | 171 (2) |
| C105—C104—H10G | 107.7 | C79—C79B—C18B | 55.5 (13) |
| C105—C104—H10H | 122.5 | C80—C79B—C18 | 151 (3) |
| C205—C104—H10G | 106.0 | C80—C79B—C79 | 146 (4) |
| C205—C104—H10H | 103.3 | C80—C79B—C81 | 38.8 (18) |
| C72—C109—H10I | 108.3 | C80—C79B—H79C | 103.5 |
| C72—C109—H10J | 108.3 | C80—C79B—H79D | 71.2 |
| H10I—C109—H10J | 107.4 | C80—C79B—C80B | 41 (2) |
| C110—C109—C72 | 115.9 (6) | C80—C79B—C18B | 146 (3) |
| C110—C109—H10I | 108.3 | C81—C79B—H79C | 69.6 |
| C110—C109—H10J | 108.3 | C81—C79B—H79D | 66.0 |
| C109—C110—H11A | 107.8 | H79C—C79B—H79D | 107.4 |
| C109—C110—H11B | 107.8 | C80B—C79B—C18 | 122.8 (16) |
| C109—C110—H11C | 111.3 | C80B—C79B—C81 | 71.9 (14) |
| C109—C110—H11D | 111.3 | C80B—C79B—H79C | 108.4 |
| C109—C110—C111 | 118.0 (9) | C80B—C79B—H79D | 108.4 |
| C109—C110—C211 | 102.1 (11) | C80B—C79B—C18B | 115.6 (18) |
| H11A—C110—H11B | 107.1 | C18B—C79B—C18 | 7.2 (7) |
| H11C—C110—H11D | 109.2 | C18B—C79B—C81 | 172.2 (18) |
| C111—C110—H11A | 107.8 | C18B—C79B—H79C | 108.4 |
| C111—C110—H11B | 107.8 | C18B—C79B—H79D | 108.4 |
| C211—C110—H11C | 111.3 | C80—C80B—C79B | 24.1 (11) |
| C211—C110—H11D | 111.3 | C80—C80B—H80C | 128.4 |
| C72—C115—H11E | 108.0 | C80—C80B—H80D | 105.3 |
| C72—C115—H11F | 108.0 | C80—C80B—C81B | 101 (3) |
| H11E—C115—H11F | 107.2 | C79B—C80B—H80C | 106.8 |
| C116—C115—C72 | 117.3 (6) | C79B—C80B—H80D | 106.8 |
| C116—C115—H11E | 108.0 | C79B—C80B—C81B | 122 (2) |
| C116—C115—H11F | 108.0 | H80C—C80B—H80D | 106.6 |
| C115—C116—H11G | 111.4 | C81B—C80B—H80C | 106.8 |
| C115—C116—H11H | 111.4 | C81B—C80B—H80D | 106.8 |
| C115—C116—H11I | 106.2 | C82—C81B—C81 | 54.4 (12) |
| C115—C116—H11J | 106.2 | C82—C81B—H81C | 108.1 |
| C115—C116—C117 | 101.9 (8) | C82—C81B—H81D | 108.1 |
| C115—C116—C217 | 124.3 (11) | C81—C81B—H81C | 87.9 |
| H11G—C116—H11H | 109.2 | C81—C81B—H81D | 160.6 |
| H11I—C116—H11J | 106.4 | C83—C81B—C82 | 61.1 (14) |
| C117—C116—H11G | 111.4 | C83—C81B—C81 | 102 (2) |
| C117—C116—H11H | 111.4 | C83—C81B—C80B | 177 (3) |
| C217—C116—H11I | 106.2 | C83—C81B—H81C | 74.3 |
| C217—C116—H11J | 106.2 | C83—C81B—H81D | 71.9 |
| C4—C18—C17 | 98.5 (6) | C80B—C81B—C82 | 117 (3) |
| C4—C18—C73 | 114.4 (7) | C80B—C81B—C81 | 77.2 (19) |
| C4—C18—C79B | 94.0 (9) | C80B—C81B—H81C | 108.1 |
| C17—C18—C79B | 94.2 (9) | C80B—C81B—H81D | 108.1 |
| C73—C18—C17 | 113.7 (8) | H81C—C81B—H81D | 107.3 |
| C73—C18—C79B | 135.1 (10) | C18—C18B—C4 | 84 (2) |
| C79—C18—C4 | 112.2 (7) | C18—C18B—C79 | 113 (3) |
| C79—C18—C17 | 109.4 (7) | C18—C18B—C73B | 40 (2) |
| C79—C18—C73 | 108.4 (7) | C79—C18B—C4 | 133.6 (13) |
| C79—C18—C79B | 26.8 (7) | C79—C18B—C73B | 74.1 (13) |
| C73B—C18—C4 | 125.1 (15) | C73B—C18B—C4 | 105.8 (15) |
| C73B—C18—C17 | 131.6 (15) | C82—C83B—H83C | 109.8 |
| C73B—C18—C73 | 33.5 (11) | C82—C83B—H83D | 109.8 |
| C73B—C18—C79 | 75.3 (13) | C83—C83B—C82 | 58.2 (9) |
| C73B—C18—C79B | 101.8 (14) | C83—C83B—H83C | 73.2 |
| C18B—C18—C4 | 77 (2) | C83—C83B—H83D | 80.7 |
| C18B—C18—C17 | 82 (2) | C83—C83B—C84B | 167 (3) |
| C18B—C18—C73 | 157 (2) | C84—C83B—C82 | 125 (4) |
| C18B—C18—C79 | 49 (2) | C84—C83B—C83 | 76 (3) |
| C18B—C18—C73B | 124 (3) | C84—C83B—H83C | 21.0 |
| C18B—C18—C79B | 22 (2) | C84—C83B—H83D | 88.5 |
| C18—C73—H73A | 108.5 | C84—C83B—C84B | 112 (3) |
| C18—C73—H73B | 108.5 | H83C—C83B—H83D | 108.3 |
| C18—C73—C75B | 173.6 (12) | C84B—C83B—C82 | 109 (2) |
| C18—C73—C18B | 5.5 (6) | C84B—C83B—H83C | 109.8 |
| H73A—C73—H73B | 107.5 | C84B—C83B—H83D | 109.8 |
| C74—C73—C18 | 115.2 (9) | C83B—C84B—H84D | 109.5 |
| C74—C73—H73A | 108.5 | C83B—C84B—H84E | 109.5 |
| C74—C73—H73B | 108.5 | C83B—C84B—H84F | 109.5 |
| C74—C73—C75B | 65.8 (10) | H84D—C84B—H84E | 109.5 |
| C74—C73—C18B | 120.3 (9) | H84D—C84B—H84F | 109.5 |
| C75B—C73—H73A | 76.6 | H84E—C84B—H84F | 109.5 |
| C75B—C73—H73B | 65.7 | H1SA—C1S—H1SB | 109.5 |
| C75B—C73—C18B | 169.7 (12) | H1SA—C1S—H1SC | 109.5 |
| C73B—C73—C18 | 46.7 (16) | H1SB—C1S—H1SC | 109.5 |
| C73B—C73—H73A | 94.3 | C2S—C1S—H1SA | 109.5 |
| C73B—C73—H73B | 71.1 | C2S—C1S—H1SB | 109.5 |
| C73B—C73—C74 | 156 (2) | C2S—C1S—H1SC | 109.5 |
| C73B—C73—C75B | 130 (2) | C1S—C2S—H2SA | 109.7 |
| C73B—C73—C18B | 41.2 (15) | C1S—C2S—H2SB | 109.7 |
| C74B—C73—C18 | 144 (3) | H2SA—C2S—H2SB | 108.2 |
| C74B—C73—H73A | 78.0 | C3S—C2S—C1S | 110 (3) |
| C74B—C73—H73B | 102.2 | C3S—C2S—H2SA | 109.7 |
| C74B—C73—C74 | 35 (3) | C3S—C2S—H2SB | 109.7 |
| C74B—C73—C75B | 39 (3) | C2S—C3S—H3SA | 111.9 |
| C74B—C73—C73B | 168 (4) | C2S—C3S—H3SB | 111.9 |
| C74B—C73—C18B | 150 (3) | C2S—C3S—C4S | 99 (3) |
| C18B—C73—H73A | 107.3 | H3SA—C3S—H3SB | 109.6 |
| C18B—C73—H73B | 104.1 | C4S—C3S—H3SA | 111.9 |
| C73—C74—H74A | 109.5 | C4S—C3S—H3SB | 111.9 |
| C73—C74—H74B | 109.5 | C3S—C4S—H4SA | 113.2 |
| C73—C74—C75A | 110.7 (9) | C3S—C4S—H4SB | 113.2 |
| C73—C74—C75B | 68.2 (9) | H4SA—C4S—H4SB | 110.6 |
| H74A—C74—H74B | 108.1 | C5S—C4S—C3S | 92 (3) |
| C75A—C74—H74A | 109.5 | C5S—C4S—H4SA | 113.2 |
| C75A—C74—H74B | 109.5 | C5S—C4S—H4SB | 113.2 |
| C75A—C74—C75B | 84.4 (11) | C4S—C5S—H5SA | 109.5 |
| C75B—C74—H74A | 61.2 | C4S—C5S—H5SB | 109.5 |
| C75B—C74—H74B | 165.3 | C4S—C5S—H5SC | 109.5 |
| C74B—C74—C73 | 21.1 (14) | H5SA—C5S—H5SB | 109.5 |
| C74B—C74—H74A | 88.9 | H5SA—C5S—H5SC | 109.5 |
| C74B—C74—H74B | 122.2 | H5SB—C5S—H5SC | 109.5 |
| Ir1—N3—C43—C42 | −4.3 (6) | C86—C87—C88—C89 | 177.3 (7) |
| Ir1—N3—C43—C44 | 169.7 (5) | C87—C88—C89—C90 | −175.8 (8) |
| Ir1—N3—C47—C46 | −170.6 (5) | C91—C36—C85—C86 | −177.0 (7) |
| Ir1—N4—C61—C60 | 5.1 (8) | C91—C92—C93—C94 | −59.9 (17) |
| Ir1—N4—C61—C62 | −175.5 (6) | C91—C92—C93B—C94B | 173 (2) |
| Ir1—N4—C65—C64 | 171.9 (6) | C92—C93—C94—C95 | −159.0 (13) |
| Ir1—C37—C38—C39 | −168.8 (4) | C92—C93B—C94B—C95B | −149 (3) |
| Ir1—C37—C42—C41 | 168.5 (5) | C97—C54—C103—C104 | 175.2 (6) |
| Ir1—C37—C42—C43 | −9.1 (7) | C97—C98—C99—C100 | −170.0 (8) |
| Ir1—C55—C56—C57 | −173.3 (5) | C98—C99—C100—C101 | −170.8 (9) |
| Ir1—C55—C60—C59 | 174.0 (6) | C98—C99—C100—C201 | 153 (2) |
| Ir1—C55—C60—C61 | −6.6 (8) | C99—C100—C101—C102 | −81.1 (17) |
| Ir2—N1—C7—C6 | −1.5 (7) | C99—C100—C201—C202 | 36 (4) |
| Ir2—N1—C7—C8 | 177.1 (5) | C103—C54—C97—C98 | −172.2 (6) |
| Ir2—N1—C11—C10 | −178.4 (4) | C103—C104—C105—C106 | −178 (2) |
| Ir2—N2—C25—C24 | −5.5 (8) | C103—C104—C205—C206 | 147 (6) |
| Ir2—N2—C25—C26 | 173.7 (7) | C104—C105—C106—C107 | −8 (6) |
| Ir2—N2—C29—C28 | −173.1 (6) | C104—C205—C206—C207 | −169 (6) |
| Ir2—C1—C2—C3 | −175.3 (5) | C109—C72—C115—C116 | 175.2 (7) |
| Ir2—C1—C6—C5 | 175.1 (5) | C109—C110—C111—C112 | −168.9 (15) |
| Ir2—C1—C6—C7 | −1.9 (8) | C109—C110—C211—C212 | 169 (2) |
| Ir2—C19—C20—C21 | −174.9 (5) | C110—C111—C112—C113 | −167.5 (17) |
| Ir2—C19—C24—C23 | 177.3 (6) | C110—C211—C212—C213 | 167 (3) |
| Ir2—C19—C24—C25 | −2.4 (8) | C115—C72—C109—C110 | −177.0 (7) |
| F1—C10—C11—N1 | −177.2 (5) | C115—C116—C117—C118 | −179.8 (13) |
| F2—C28—C29—N2 | −179.9 (7) | C115—C116—C217—C218 | 172 (2) |
| F3—C46—C47—N3 | −178.3 (5) | C116—C117—C118—C119 | −179.5 (14) |
| F4—C64—C65—N4 | −174.4 (6) | C116—C217—C218—C219 | −172 (3) |
| N1—C7—C8—C9 | 0.7 (11) | C18—C4—C5—C6 | −170.9 (7) |
| N2—C25—C26—C27 | −1.6 (14) | C18—C4—C18B—C79 | −116 (3) |
| N3—C43—C44—C45 | 1.8 (10) | C18—C4—C18B—C73B | −33.6 (19) |
| N4—C61—C62—C63 | 2.8 (13) | C18—C73—C74—C75A | −98.3 (11) |
| C1—C2—C3—C4 | −0.2 (9) | C18—C73—C74—C75B | −173.0 (13) |
| C1—C2—C3—C12 | 179.7 (6) | C18—C73—C74—C74B | 153 (6) |
| C1—C6—C7—N1 | 2.2 (9) | C18—C73—C73B—C79 | −24 (7) |
| C1—C6—C7—C8 | −176.2 (7) | C18—C73—C73B—C74B | −161 (20) |
| C2—C1—C6—C5 | −2.9 (10) | C18—C73—C73B—C18B | 0.0 (9) |
| C2—C1—C6—C7 | −180.0 (6) | C18—C73—C74B—C74 | −44 (9) |
| C2—C3—C4—C5 | −1.8 (10) | C18—C73—C74B—C75B | −172 (2) |
| C2—C3—C4—C18 | 171.7 (6) | C18—C73—C74B—C73B | 156 (25) |
| C2—C3—C4—C18B | −168.1 (9) | C18—C79—C80—C81 | 174.4 (9) |
| C2—C3—C12—C13 | 3.5 (11) | C18—C79—C80—C79B | 42 (7) |
| C2—C3—C12—C17 | −178.5 (6) | C18—C79—C80—C80B | 32 (3) |
| C3—C4—C5—C6 | 1.4 (10) | C18—C79—C73B—C73 | 27 (8) |
| C3—C4—C18—C17 | 10.8 (8) | C18—C79—C73B—C74B | 41 (8) |
| C3—C4—C18—C73 | −110.1 (8) | C18—C79—C73B—C18B | −3.4 (11) |
| C3—C4—C18—C79 | 125.9 (7) | C18—C79—C79B—C80 | −141 (6) |
| C3—C4—C18—C73B | −146.9 (16) | C18—C79—C79B—C81 | −177.1 (14) |
| C3—C4—C18—C79B | 105.6 (9) | C18—C79—C79B—C18B | 0.6 (9) |
| C3—C4—C18—C18B | 91 (2) | C18—C79—C18B—C4 | 104 (3) |
| C3—C4—C18B—C18 | −97 (2) | C18—C79—C18B—C73B | 7 (2) |
| C3—C4—C18B—C79 | 146.8 (17) | C18—C73B—C74B—C73 | −19 (21) |
| C3—C4—C18B—C73B | −130.3 (12) | C18—C73B—C74B—C74 | −42 (5) |
| C3—C12—C13—C14 | 176.3 (6) | C18—C73B—C74B—C75B | −169 (2) |
| C3—C12—C17—C16 | −178.4 (6) | C18—C73B—C18B—C4 | 59 (3) |
| C3—C12—C17—C18 | 6.0 (8) | C18—C73B—C18B—C79 | −169 (3) |
| C3—C12—C17—C18B | −13.7 (10) | C18—C79B—C80B—C80 | −148 (4) |
| C4—C3—C12—C13 | −176.6 (6) | C18—C79B—C80B—C81B | 179 (2) |
| C4—C3—C12—C17 | 1.4 (7) | C73—C18—C79—C80 | 172.7 (9) |
| C4—C5—C6—C1 | 1.0 (10) | C73—C18—C79—C73B | −5.0 (15) |
| C4—C5—C6—C7 | 177.8 (6) | C73—C18—C79—C79B | −177 (2) |
| C4—C18—C73—C74 | 42.8 (12) | C73—C18—C79—C18B | −175 (3) |
| C4—C18—C73—C73B | −117 (3) | C73—C18—C73B—C79 | 171 (3) |
| C4—C18—C73—C74B | 69 (7) | C73—C18—C73B—C74B | 1.7 (19) |
| C4—C18—C73—C18B | −117 (6) | C73—C18—C73B—C18B | −180 (3) |
| C4—C18—C79—C80 | −59.9 (10) | C73—C18—C18B—C4 | −124 (5) |
| C4—C18—C79—C73B | 122.3 (16) | C73—C18—C18B—C79 | 11 (7) |
| C4—C18—C79—C79B | −50 (2) | C73—C18—C18B—C73B | 0 (4) |
| C4—C18—C79—C18B | −48 (2) | C73—C74—C75A—C76 | 163.6 (11) |
| C4—C18—C73B—C73 | 82 (3) | C73—C74—C74B—C75B | 139 (6) |
| C4—C18—C73B—C79 | −107.0 (12) | C73—C74—C74B—C73B | 3 (3) |
| C4—C18—C73B—C74B | 83 (2) | C73—C75B—C76B—C77B | 179 (2) |
| C4—C18—C73B—C18B | −98 (3) | C73—C75B—C74B—C74 | −138 (7) |
| C4—C18—C18B—C79 | 135.1 (19) | C73—C75B—C74B—C73B | 4 (3) |
| C4—C18—C18B—C73B | 124 (2) | C73—C73B—C74B—C74 | −22 (19) |
| C5—C4—C18—C17 | −176.4 (7) | C73—C73B—C74B—C75B | −150 (22) |
| C5—C4—C18—C73 | 62.6 (11) | C73—C73B—C18B—C4 | 59 (3) |
| C5—C4—C18—C79 | −61.4 (10) | C73—C73B—C18B—C18 | 0 (3) |
| C5—C4—C18—C73B | 25.8 (18) | C73—C73B—C18B—C79 | −169 (3) |
| C5—C4—C18—C79B | −81.6 (11) | C74—C73—C73B—C18 | −48 (6) |
| C5—C4—C18—C18B | −97 (2) | C74—C73—C73B—C79 | −73 (11) |
| C5—C4—C18B—C18 | 98 (2) | C74—C73—C73B—C74B | 151 (24) |
| C5—C4—C18B—C79 | −18 (3) | C74—C73—C73B—C18B | −48 (6) |
| C5—C4—C18B—C73B | 64.9 (17) | C74—C73—C74B—C75B | −127 (8) |
| C5—C6—C7—N1 | −174.8 (6) | C74—C73—C74B—C73B | −159 (17) |
| C5—C6—C7—C8 | 6.8 (11) | C74—C75A—C76—C77 | 177.6 (12) |
| C6—C1—C2—C3 | 2.5 (9) | C74—C75B—C76B—C77B | −166 (2) |
| C6—C7—C8—C9 | 179.1 (7) | C74—C75B—C74B—C73 | 138 (7) |
| C7—N1—C11—C10 | −3.8 (9) | C74—C75B—C74B—C73B | 142 (4) |
| C7—C8—C9—C10 | −1.4 (11) | C75A—C74—C74B—C73 | −80 (5) |
| C8—C9—C10—F1 | 179.8 (6) | C75A—C74—C74B—C75B | 58 (2) |
| C8—C9—C10—C11 | −0.5 (11) | C75A—C74—C74B—C73B | −77 (4) |
| C9—C10—C11—N1 | 3.1 (10) | C75A—C76—C77—C78 | −173.9 (12) |
| C11—N1—C7—C6 | −176.6 (6) | C79—C18—C73—C74 | 168.9 (9) |
| C11—N1—C7—C8 | 2.0 (9) | C79—C18—C73—C73B | 9 (3) |
| C12—C3—C4—C5 | 178.3 (6) | C79—C18—C73—C74B | −165 (6) |
| C12—C3—C4—C18 | −8.2 (8) | C79—C18—C73—C18B | 9 (5) |
| C12—C3—C4—C18B | 12.0 (10) | C79—C18—C73B—C73 | −171 (3) |
| C12—C13—C14—C15 | 1.5 (10) | C79—C18—C73B—C74B | −170 (2) |
| C12—C17—C18—C4 | −10.0 (8) | C79—C18—C73B—C18B | 9 (3) |
| C12—C17—C18—C73 | 111.5 (8) | C79—C18—C18B—C4 | −135.1 (19) |
| C12—C17—C18—C79 | −127.2 (7) | C79—C18—C18B—C73B | −11 (3) |
| C12—C17—C18—C73B | 145.5 (18) | C79—C80—C81—C82 | 155.5 (9) |
| C12—C17—C18—C79B | −104.6 (9) | C79—C80—C81—C79B | −18 (3) |
| C12—C17—C18—C18B | −86 (2) | C79—C80—C81—C81B | −162.7 (15) |
| C13—C12—C17—C16 | −0.2 (10) | C79—C80—C79B—C18 | −103 (11) |
| C13—C12—C17—C18 | −175.8 (6) | C79—C80—C79B—C81 | 56 (8) |
| C13—C12—C17—C18B | 164.5 (9) | C79—C80—C79B—C80B | −172 (6) |
| C13—C14—C15—C16 | 0.2 (11) | C79—C80—C79B—C18B | −114 (11) |
| C14—C15—C16—C17 | −1.9 (11) | C79—C80—C80B—C79B | 4 (3) |
| C15—C16—C17—C12 | 2.0 (10) | C79—C80—C80B—C81B | 155.8 (18) |
| C15—C16—C17—C18 | 176.8 (7) | C79—C73B—C74B—C73 | −56 (23) |
| C15—C16—C17—C18B | −159.7 (11) | C79—C73B—C74B—C74 | −79 (10) |
| C16—C17—C18—C4 | 174.8 (6) | C79—C73B—C74B—C75B | 154 (7) |
| C16—C17—C18—C73 | −63.7 (10) | C79—C73B—C18B—C4 | −131.6 (13) |
| C16—C17—C18—C79 | 57.6 (10) | C79—C73B—C18B—C18 | 169 (3) |
| C16—C17—C18—C73B | −30 (2) | C80—C79—C73B—C18 | −5 (4) |
| C16—C17—C18—C79B | 80.2 (10) | C80—C79—C73B—C73 | 22 (11) |
| C16—C17—C18—C18B | 99 (2) | C80—C79—C73B—C74B | 35 (10) |
| C17—C12—C13—C14 | −1.5 (9) | C80—C79—C73B—C18B | −9 (3) |
| C17—C18—C73—C74 | −69.3 (11) | C80—C79—C79B—C18 | 141 (6) |
| C17—C18—C73—C73B | 131 (3) | C80—C79—C79B—C81 | −36 (5) |
| C17—C18—C73—C74B | −43 (7) | C80—C79—C79B—C18B | 142 (7) |
| C17—C18—C73—C18B | 131 (6) | C80—C79—C18B—C4 | −86 (2) |
| C17—C18—C79—C80 | 48.3 (10) | C80—C79—C18B—C18 | 169 (2) |
| C17—C18—C79—C73B | −129.4 (16) | C80—C79—C18B—C73B | 176.6 (13) |
| C17—C18—C79—C79B | 58 (2) | C80—C81—C81B—C82 | −130.0 (14) |
| C17—C18—C79—C18B | 60 (2) | C80—C81—C81B—C83 | −171 (2) |
| C17—C18—C73B—C73 | −68 (3) | C80—C81—C81B—C80B | 6.7 (17) |
| C17—C18—C73B—C79 | 103.1 (14) | C80—C79B—C80B—C81B | −33 (4) |
| C17—C18—C73B—C74B | −67 (3) | C80—C80B—C81B—C82 | 29 (4) |
| C17—C18—C73B—C18B | 112 (3) | C80—C80B—C81B—C81 | −9 (2) |
| C17—C18—C18B—C4 | 100.6 (7) | C81—C82—C83—C84 | 173.9 (12) |
| C17—C18—C18B—C79 | −124.3 (18) | C81—C82—C83—C81B | −46 (2) |
| C17—C18—C18B—C73B | −135 (2) | C81—C82—C83—C83B | 155 (3) |
| C19—C20—C21—C22 | −0.6 (11) | C81—C82—C81B—C83 | 133 (2) |
| C19—C20—C21—C30 | −179.3 (7) | C81—C82—C81B—C80B | −48 (2) |
| C19—C24—C25—N2 | 5.2 (10) | C81—C82—C83B—C83 | −64 (5) |
| C19—C24—C25—C26 | −173.9 (8) | C81—C82—C83B—C84 | −102 (8) |
| C20—C19—C24—C23 | 3.9 (11) | C81—C82—C83B—C84B | 121 (4) |
| C20—C19—C24—C25 | −175.8 (6) | C81—C80—C79B—C18 | −160 (4) |
| C20—C21—C22—C23 | 2.6 (12) | C81—C80—C79B—C79 | −56 (8) |
| C20—C21—C22—C36 | −179.1 (7) | C81—C80—C79B—C80B | 132 (4) |
| C20—C21—C30—C31 | −2.5 (13) | C81—C80—C79B—C18B | −170 (4) |
| C20—C21—C30—C35 | 176.7 (8) | C81—C80—C80B—C79B | −141 (4) |
| C21—C22—C23—C24 | −1.3 (12) | C81—C80—C80B—C81B | 11 (3) |
| C21—C22—C36—C35 | 2.1 (8) | C81—C79B—C80B—C80 | 29 (3) |
| C21—C22—C36—C85 | −116.0 (7) | C81—C79B—C80B—C81B | −4 (3) |
| C21—C22—C36—C91 | 122.1 (8) | C83—C82—C81—C80 | 86.9 (14) |
| C21—C30—C31—C32 | 176.9 (7) | C83—C82—C81—C79B | 89.3 (17) |
| C21—C30—C35—C34 | −175.7 (7) | C83—C82—C81—C81B | 34.5 (16) |
| C21—C30—C35—C36 | 3.6 (9) | C83—C82—C81B—C81 | −133 (2) |
| C22—C21—C30—C31 | 178.7 (7) | C83—C82—C81B—C80B | 178 (4) |
| C22—C21—C30—C35 | −2.1 (9) | C83—C82—C83B—C84 | −38 (5) |
| C22—C23—C24—C19 | −2.0 (12) | C83—C82—C83B—C84B | −175 (5) |
| C22—C23—C24—C25 | 177.7 (7) | C83—C84—C83B—C82 | 33 (4) |
| C22—C36—C85—C86 | 57.4 (9) | C83—C84—C83B—C84B | 168 (5) |
| C22—C36—C91—C92 | −55.7 (10) | C84—C83—C81B—C82 | 75 (3) |
| C23—C22—C36—C35 | −179.9 (8) | C84—C83—C81B—C81 | 112 (3) |
| C23—C22—C36—C85 | 62.0 (11) | C84—C83—C83B—C82 | −149 (5) |
| C23—C22—C36—C91 | −59.9 (11) | C84—C83—C83B—C84B | −127 (24) |
| C23—C24—C25—N2 | −174.5 (7) | C93—C94—C95—C96 | 177.5 (14) |
| C23—C24—C25—C26 | 6.4 (14) | C105—C106—C107—C108 | 172 (3) |
| C24—C19—C20—C21 | −2.6 (10) | C111—C112—C113—C114 | 80 (3) |
| C24—C25—C26—C27 | 177.4 (9) | C117—C118—C119—C120 | 176.3 (16) |
| C25—N2—C29—C28 | −2.0 (11) | C211—C212—C213—C214 | −173 (3) |
| C25—C26—C27—C28 | 1.5 (16) | C93B—C94B—C95B—C96B | −68 (5) |
| C26—C27—C28—F2 | −179.8 (9) | C217—C218—C219—C220 | −55 (4) |
| C26—C27—C28—C29 | −1.6 (15) | C205—C206—C207—C208 | −176 (7) |
| C27—C28—C29—N2 | 1.9 (13) | C75B—C73—C74—C75A | 74.7 (13) |
| C29—N2—C25—C24 | −177.3 (6) | C75B—C73—C74—C74B | −34 (5) |
| C29—N2—C25—C26 | 1.9 (11) | C75B—C73—C73B—C18 | −172.5 (15) |
| C30—C21—C22—C23 | −178.4 (7) | C75B—C73—C73B—C79 | 163 (7) |
| C30—C21—C22—C36 | −0.2 (9) | C75B—C73—C73B—C74B | 26 (20) |
| C30—C31—C32—C33 | −1.5 (11) | C75B—C73—C73B—C18B | −172.5 (15) |
| C30—C35—C36—C22 | −3.4 (8) | C75B—C73—C74B—C74 | 127 (8) |
| C30—C35—C36—C85 | 114.4 (7) | C75B—C73—C74B—C73B | −32 (24) |
| C30—C35—C36—C91 | −124.7 (7) | C75B—C74—C75A—C76 | −132.3 (13) |
| C31—C30—C35—C34 | 3.7 (11) | C75B—C74—C74B—C73 | −139 (6) |
| C31—C30—C35—C36 | −177.1 (7) | C75B—C74—C74B—C73B | −136 (5) |
| C31—C32—C33—C34 | 4.0 (12) | C75B—C76B—C77B—C78B | 146 (3) |
| C32—C33—C34—C35 | −2.5 (11) | C76B—C75B—C74B—C73 | 172 (5) |
| C33—C34—C35—C30 | −1.3 (11) | C76B—C75B—C74B—C74 | 34 (4) |
| C33—C34—C35—C36 | 179.6 (7) | C76B—C75B—C74B—C73B | 176 (3) |
| C34—C35—C36—C22 | 175.7 (8) | C73B—C18—C73—C74 | 160 (3) |
| C34—C35—C36—C85 | −66.5 (10) | C73B—C18—C73—C74B | −173 (7) |
| C34—C35—C36—C91 | 54.4 (11) | C73B—C18—C73—C18B | 0 (6) |
| C35—C30—C31—C32 | −2.3 (11) | C73B—C18—C79—C80 | 177.7 (16) |
| C35—C36—C85—C86 | −53.4 (9) | C73B—C18—C79—C79B | −172 (2) |
| C35—C36—C91—C92 | 57.2 (9) | C73B—C18—C79—C18B | −170 (3) |
| C36—C22—C23—C24 | −179.2 (8) | C73B—C18—C18B—C4 | −124 (2) |
| C36—C85—C86—C87 | −178.8 (6) | C73B—C18—C18B—C79 | 11 (3) |
| C36—C91—C92—C93 | −165.7 (9) | C73B—C73—C74—C75A | −61 (5) |
| C36—C91—C92—C93B | 176.1 (15) | C73B—C73—C74—C75B | −136 (5) |
| C37—C38—C39—C40 | 0.4 (9) | C73B—C73—C74—C74B | −170 (8) |
| C37—C38—C39—C48 | 178.2 (6) | C73B—C73—C74B—C74 | 159 (17) |
| C37—C42—C43—N3 | 8.8 (8) | C73B—C73—C74B—C75B | 32 (24) |
| C37—C42—C43—C44 | −164.9 (6) | C73B—C79—C80—C81 | 178 (3) |
| C38—C37—C42—C41 | −3.8 (9) | C73B—C79—C80—C79B | 46 (8) |
| C38—C37—C42—C43 | 178.5 (5) | C73B—C79—C80—C80B | 36 (4) |
| C38—C39—C40—C41 | −1.6 (9) | C73B—C79—C79B—C18 | −9 (3) |
| C38—C39—C40—C54 | 177.9 (5) | C73B—C79—C79B—C80 | −150 (5) |
| C38—C39—C48—C49 | 1.3 (11) | C73B—C79—C79B—C81 | 174 (2) |
| C38—C39—C48—C53 | −178.0 (6) | C73B—C79—C79B—C18B | −8 (3) |
| C39—C40—C41—C42 | 0.0 (9) | C73B—C79—C18B—C4 | 97 (2) |
| C39—C40—C54—C53 | 0.6 (7) | C73B—C79—C18B—C18 | −7 (2) |
| C39—C40—C54—C97 | −117.0 (6) | C74B—C73—C74—C75A | 108 (5) |
| C39—C40—C54—C103 | 118.9 (6) | C74B—C73—C74—C75B | 34 (5) |
| C39—C48—C49—C50 | −179.2 (6) | C74B—C73—C73B—C18 | 161 (20) |
| C39—C48—C53—C52 | 179.4 (5) | C74B—C73—C73B—C79 | 137 (19) |
| C39—C48—C53—C54 | 0.3 (7) | C74B—C73—C73B—C18B | 161 (20) |
| C40—C39—C48—C49 | 179.3 (6) | C74B—C74—C75A—C76 | −174.1 (19) |
| C40—C39—C48—C53 | 0.1 (7) | C74B—C75B—C76B—C77B | 176 (3) |
| C40—C41—C42—C37 | 2.7 (9) | C74B—C73B—C18B—C4 | 61 (3) |
| C40—C41—C42—C43 | −179.8 (6) | C74B—C73B—C18B—C18 | 2 (3) |
| C40—C54—C97—C98 | 61.8 (8) | C74B—C73B—C18B—C79 | −167 (3) |
| C40—C54—C103—C104 | −59.3 (8) | C79B—C18—C73—C74 | 167.2 (13) |
| C41—C40—C54—C53 | 180.0 (6) | C79B—C18—C73—C73B | 7 (3) |
| C41—C40—C54—C97 | 62.4 (9) | C79B—C18—C73—C74B | −166 (6) |
| C41—C40—C54—C103 | −61.7 (9) | C79B—C18—C73—C18B | 7 (5) |
| C41—C42—C43—N3 | −168.8 (5) | C79B—C18—C79—C80 | −10 (2) |
| C41—C42—C43—C44 | 17.5 (10) | C79B—C18—C79—C73B | 172 (2) |
| C42—C37—C38—C39 | 2.2 (9) | C79B—C18—C79—C18B | 2 (3) |
| C42—C43—C44—C45 | 175.1 (6) | C79B—C18—C73B—C73 | −175 (2) |
| C43—N3—C47—C46 | 1.1 (9) | C79B—C18—C73B—C79 | −3.5 (11) |
| C43—C44—C45—C46 | 0.5 (10) | C79B—C18—C73B—C74B | −173 (2) |
| C44—C45—C46—F3 | 177.5 (6) | C79B—C18—C73B—C18B | 5 (3) |
| C44—C45—C46—C47 | −2.0 (10) | C79B—C18—C18B—C4 | −137 (5) |
| C45—C46—C47—N3 | 1.2 (10) | C79B—C18—C18B—C79 | −2 (4) |
| C47—N3—C43—C42 | −176.7 (5) | C79B—C18—C18B—C73B | −14 (7) |
| C47—N3—C43—C44 | −2.6 (9) | C79B—C79—C80—C81 | 132 (7) |
| C48—C39—C40—C41 | −179.9 (5) | C79B—C79—C80—C80B | −11 (7) |
| C48—C39—C40—C54 | −0.4 (7) | C79B—C79—C73B—C18 | 13 (4) |
| C48—C49—C50—C51 | 0.6 (9) | C79B—C79—C73B—C73 | 40 (10) |
| C48—C53—C54—C40 | −0.6 (7) | C79B—C79—C73B—C74B | 54 (10) |
| C48—C53—C54—C97 | 118.3 (6) | C79B—C79—C73B—C18B | 10 (4) |
| C48—C53—C54—C103 | −120.5 (6) | C79B—C79—C18B—C4 | −78 (3) |
| C49—C48—C53—C52 | 0.0 (9) | C79B—C79—C18B—C18 | 178 (3) |
| C49—C48—C53—C54 | −179.0 (5) | C79B—C79—C18B—C73B | −174 (2) |
| C49—C50—C51—C52 | −1.1 (10) | C79B—C80—C81—C82 | 173 (3) |
| C50—C51—C52—C53 | 1.1 (10) | C79B—C80—C81—C81B | −145 (4) |
| C51—C52—C53—C48 | −0.5 (9) | C79B—C80—C80B—C81B | 152 (3) |
| C51—C52—C53—C54 | 178.3 (6) | C79B—C81—C81B—C82 | −139.2 (14) |
| C52—C53—C54—C40 | −179.5 (6) | C79B—C81—C81B—C83 | −180 (2) |
| C52—C53—C54—C97 | −60.6 (9) | C79B—C81—C81B—C80B | −2.5 (19) |
| C52—C53—C54—C103 | 60.6 (9) | C79B—C80B—C81B—C82 | 42 (4) |
| C53—C48—C49—C50 | 0.0 (9) | C79B—C80B—C81B—C81 | 4 (3) |
| C53—C54—C97—C98 | −50.3 (8) | C80B—C80—C81—C82 | −51 (2) |
| C53—C54—C103—C104 | 53.5 (8) | C80B—C80—C81—C79B | 136 (4) |
| C54—C40—C41—C42 | −179.3 (6) | C80B—C80—C81—C81B | −9 (2) |
| C54—C97—C98—C99 | −177.4 (7) | C80B—C80—C79B—C18 | 68 (7) |
| C54—C103—C104—C105 | 175.9 (18) | C80B—C80—C79B—C79 | 172 (6) |
| C54—C103—C104—C205 | −173 (4) | C80B—C80—C79B—C81 | −132 (4) |
| C55—C56—C57—C58 | −0.9 (11) | C80B—C80—C79B—C18B | 58 (7) |
| C55—C56—C57—C66 | 178.4 (7) | C81B—C82—C81—C80 | 52.4 (15) |
| C55—C60—C61—N4 | 1.0 (10) | C81B—C82—C81—C79B | 54.8 (18) |
| C55—C60—C61—C62 | −178.3 (8) | C81B—C82—C83—C84 | −140 (3) |
| C56—C55—C60—C59 | −2.4 (11) | C81B—C82—C83—C83B | −159 (4) |
| C56—C55—C60—C61 | 177.0 (6) | C81B—C82—C83B—C83 | 16 (3) |
| C56—C57—C58—C59 | −1.0 (12) | C81B—C82—C83B—C84 | −22 (7) |
| C56—C57—C58—C72 | 177.5 (6) | C81B—C82—C83B—C84B | −159 (3) |
| C56—C57—C66—C67 | 1.3 (13) | C81B—C83—C84—C83B | −93 (5) |
| C56—C57—C66—C71 | −178.7 (7) | C81B—C83—C83B—C82 | −25 (4) |
| C57—C58—C59—C60 | 1.2 (12) | C81B—C83—C83B—C84 | 124 (4) |
| C57—C58—C72—C71 | 2.4 (8) | C81B—C83—C83B—C84B | −3 (23) |
| C57—C58—C72—C109 | −118.0 (7) | C18B—C4—C5—C6 | 165.0 (11) |
| C57—C58—C72—C115 | 122.1 (7) | C18B—C4—C18—C17 | −80 (2) |
| C57—C66—C67—C68 | 179.5 (7) | C18B—C4—C18—C73 | 159 (2) |
| C57—C66—C71—C70 | 179.1 (6) | C18B—C4—C18—C79 | 35 (2) |
| C57—C66—C71—C72 | 1.0 (8) | C18B—C4—C18—C73B | 122 (3) |
| C58—C57—C66—C67 | −179.3 (7) | C18B—C4—C18—C79B | 15 (2) |
| C58—C57—C66—C71 | 0.6 (8) | C18B—C17—C18—C4 | 76 (2) |
| C58—C59—C60—C55 | 0.5 (12) | C18B—C17—C18—C73 | −163 (2) |
| C58—C59—C60—C61 | −178.9 (7) | C18B—C17—C18—C79 | −42 (2) |
| C58—C72—C109—C110 | 61.2 (9) | C18B—C17—C18—C73B | −129 (3) |
| C58—C72—C115—C116 | −62.4 (9) | C18B—C17—C18—C79B | −19 (2) |
| C59—C58—C72—C71 | −179.3 (8) | C18B—C18—C73—C74 | 160 (5) |
| C59—C58—C72—C109 | 60.4 (11) | C18B—C18—C73—C73B | 0 (6) |
| C59—C58—C72—C115 | −59.6 (11) | C18B—C18—C73—C74B | −174 (8) |
| C59—C60—C61—N4 | −179.6 (7) | C18B—C18—C79—C80 | −12 (3) |
| C59—C60—C61—C62 | 1.1 (13) | C18B—C18—C79—C73B | 170 (3) |
| C60—C55—C56—C57 | 2.6 (10) | C18B—C18—C79—C79B | −2 (3) |
| C60—C61—C62—C63 | −177.9 (8) | C18B—C18—C73B—C73 | 180 (3) |
| C61—N4—C65—C64 | −0.7 (10) | C18B—C18—C73B—C79 | −9 (3) |
| C61—C62—C63—C64 | −0.4 (14) | C18B—C18—C73B—C74B | −178 (3) |
| C62—C63—C64—F4 | 174.9 (8) | C18B—C73—C74—C75A | −96.1 (12) |
| C62—C63—C64—C65 | −2.7 (14) | C18B—C73—C74—C75B | −170.8 (13) |
| C63—C64—C65—N4 | 3.3 (13) | C18B—C73—C74—C74B | 155 (6) |
| C65—N4—C61—C60 | 178.4 (6) | C18B—C73—C73B—C18 | 0.0 (9) |
| C65—N4—C61—C62 | −2.2 (11) | C18B—C73—C73B—C79 | −24 (6) |
| C66—C57—C58—C59 | 179.6 (7) | C18B—C73—C73B—C74B | −161 (20) |
| C66—C57—C58—C72 | −1.9 (9) | C18B—C73—C74B—C74 | −46 (10) |
| C66—C67—C68—C69 | 1.0 (10) | C18B—C73—C74B—C75B | −173 (3) |
| C66—C71—C72—C58 | −2.0 (8) | C18B—C73—C74B—C73B | 155 (26) |
| C66—C71—C72—C109 | 117.6 (7) | C18B—C79—C80—C81 | 170.8 (11) |
| C66—C71—C72—C115 | −120.5 (6) | C18B—C79—C80—C79B | 39 (7) |
| C67—C66—C71—C70 | −1.0 (11) | C18B—C79—C80—C80B | 28 (3) |
| C67—C66—C71—C72 | −179.1 (6) | C18B—C79—C73B—C18 | 3.4 (11) |
| C67—C68—C69—C70 | −0.2 (11) | C18B—C79—C73B—C73 | 31 (8) |
| C68—C69—C70—C71 | −1.2 (11) | C18B—C79—C73B—C74B | 44 (8) |
| C69—C70—C71—C66 | 1.8 (11) | C18B—C79—C79B—C18 | −0.6 (9) |
| C69—C70—C71—C72 | 179.5 (7) | C18B—C79—C79B—C80 | −142 (7) |
| C70—C71—C72—C58 | −179.9 (7) | C18B—C79—C79B—C81 | −177.7 (19) |
| C70—C71—C72—C109 | −60.3 (10) | C18B—C73B—C74B—C73 | −20 (21) |
| C70—C71—C72—C115 | 61.6 (10) | C18B—C73B—C74B—C74 | −42 (5) |
| C71—C66—C67—C68 | −0.4 (10) | C18B—C73B—C74B—C75B | −170 (2) |
| C71—C72—C109—C110 | −52.4 (9) | C18B—C79B—C80B—C80 | −148 (4) |
| C71—C72—C115—C116 | 50.5 (9) | C18B—C79B—C80B—C81B | 179 (3) |
| C72—C58—C59—C60 | −177.0 (8) | C83B—C82—C81—C80 | 141 (4) |
| C72—C109—C110—C111 | −179.9 (13) | C83B—C82—C81—C79B | 144 (4) |
| C72—C109—C110—C211 | −169 (2) | C83B—C82—C81—C81B | 89 (5) |
| C72—C115—C116—C117 | 171.1 (11) | C83B—C82—C83—C84 | 19 (3) |
| C72—C115—C116—C217 | 178 (2) | C83B—C82—C83—C81B | 159 (4) |
| C82—C81—C81B—C83 | −40.6 (17) | C83B—C82—C81B—C81 | −152 (3) |
| C82—C81—C81B—C80B | 137 (2) | C83B—C82—C81B—C83 | −19 (3) |
| C82—C83—C84—C83B | −27 (4) | C83B—C82—C81B—C80B | 159 (3) |
| C82—C83—C81B—C81 | 37.3 (14) | C83B—C83—C81B—C82 | 23 (4) |
| C82—C83—C83B—C84 | 149 (5) | C83B—C83—C81B—C81 | 61 (4) |
| C82—C83—C83B—C84B | 22 (20) | C1S—C2S—C3S—C4S | 166 (3) |
| C85—C36—C91—C92 | −179.6 (7) | C2S—C3S—C4S—C5S | 164 (4) |
| C85—C86—C87—C88 | −173.5 (7) |
Di-µ2-cyanato-bis{bis[9,9-dihexyl-2-(5-methoxypyridin-2-yl)-9H-fluoren-1-yl]iridium} pentane monosolvate (III) top
Crystal data top
| [Ir2(C31H38NO)4(NCO)2]·C5H12 | F(000) = 9552 |
| Mr = 2303.07 | Dx = 1.335 Mg m−3 |
| Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
| a = 38.976 (6) Å | Cell parameters from 5377 reflections |
| b = 21.615 (3) Å | θ = 2.2–25.0° |
| c = 28.759 (4) Å | µ = 2.38 mm−1 |
| β = 108.920 (3)° | T = 120 K |
| V = 22920 (6) Å3 | Plate, yellow |
| Z = 8 | 0.2 × 0.1 × 0.01 mm |
Data collection top
| Bruker SMART CCD 6000 area detector diffractometer | 40676 independent reflections |
| Radiation source: sealed X-ray tube | 19348 reflections with I > 2σ(I) |
| Graphite monochromator | Rint = 0.143 |
| Detector resolution: 5.6 pixels mm-1 | θmax = 25.3°, θmin = 1.2° |
| ω scans | h = −42→46 |
| Absorption correction: multi-scan (SADABS; Krause et al., 2015) | k = −23→25 |
| Tmin = 0.809, Tmax = 1.000 | l = −34→26 |
| 95765 measured reflections |
Refinement top
| Refinement on F2 | Primary atom site location: dual |
| Least-squares matrix: full | Secondary atom site location: difference Fourier map |
| R[F2 > 2σ(F2)] = 0.077 | Hydrogen site location: inferred from neighbouring sites |
| wR(F2) = 0.185 | H-atom parameters constrained |
| S = 0.97 | w = 1/[σ2(Fo2) + (0.064P)2] where P = (Fo2 + 2Fc2)/3 |
| 40676 reflections | (Δ/σ)max = 0.002 |
| 2479 parameters | Δρmax = 2.80 e Å−3 |
| 2600 restraints | Δρmin = −2.20 e Å−3 |
Special details top
Experimental. The data collection nominally covered a full sphere of reciprocal space by a combination of 2 sets of 600 and 344 ω scans, each set at different φ angles and each scan (60 s exposure) covering -0.3° in ω. The crystal to detector distance was 5.84 cm. |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. Extensive disorder of n-hexyl chains. Disordered solvent (presumably pentane) could not be modelled at atomic resolution and was masked. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Ir1 | 0.38516 (2) | 0.33601 (2) | 0.61355 (2) | 0.02057 (11) | |
| Ir2 | 0.42702 (2) | 0.33949 (2) | 0.73765 (2) | 0.02300 (12) | |
| O1 | 0.4959 (3) | 0.3018 (5) | 0.6592 (4) | 0.070 (3) | |
| O2 | 0.3151 (3) | 0.3372 (8) | 0.6939 (4) | 0.141 (7) | |
| O3 | 0.4252 (2) | 0.0935 (4) | 0.6313 (3) | 0.040 (2) | |
| O4 | 0.3555 (2) | 0.5731 (4) | 0.6482 (3) | 0.042 (2) | |
| O5 | 0.3651 (2) | 0.1113 (4) | 0.7197 (3) | 0.040 (2) | |
| O6 | 0.4769 (2) | 0.5511 (4) | 0.6824 (3) | 0.044 (2) | |
| N1 | 0.3782 (2) | 0.2425 (4) | 0.6066 (3) | 0.021 (2) | |
| N01 | 0.4409 (2) | 0.3274 (4) | 0.6679 (3) | 0.02057 (11) | |
| N02 | 0.3720 (2) | 0.3438 (4) | 0.6830 (3) | 0.02057 (11) | |
| N2 | 0.3876 (2) | 0.4302 (4) | 0.6089 (3) | 0.021 (2) | |
| N3 | 0.4246 (2) | 0.2455 (4) | 0.7482 (3) | 0.020 (2)* | |
| N4 | 0.4344 (2) | 0.4315 (4) | 0.7348 (3) | 0.027 (2) | |
| C01 | 0.4667 (3) | 0.3152 (6) | 0.6639 (4) | 0.035 (3) | |
| C1 | 0.3339 (3) | 0.3342 (5) | 0.5705 (3) | 0.012 (2)* | |
| C02 | 0.3442 (3) | 0.3383 (7) | 0.6887 (4) | 0.050 (4) | |
| C2 | 0.3103 (3) | 0.3846 (6) | 0.5509 (4) | 0.026 (3) | |
| H2A | 0.319531 | 0.425605 | 0.555252 | 0.032* | |
| C3 | 0.2743 (3) | 0.3747 (5) | 0.5259 (4) | 0.023 (2) | |
| C4 | 0.2600 (3) | 0.3155 (5) | 0.5171 (4) | 0.025 (2) | |
| C5 | 0.2817 (3) | 0.2643 (5) | 0.5347 (4) | 0.030 (3) | |
| H5A | 0.272013 | 0.223609 | 0.529200 | 0.036* | |
| C6 | 0.3187 (3) | 0.2745 (5) | 0.5609 (4) | 0.023 (2) | |
| C7 | 0.3442 (3) | 0.2234 (5) | 0.5784 (4) | 0.027 (2) | |
| C8 | 0.3381 (3) | 0.1608 (5) | 0.5688 (4) | 0.029 (3) | |
| H8 | 0.314557 | 0.147633 | 0.549232 | 0.035* | |
| C9 | 0.3640 (3) | 0.1181 (6) | 0.5859 (4) | 0.034 (3) | |
| H9 | 0.358851 | 0.075481 | 0.579018 | 0.041* | |
| C10 | 0.3988 (3) | 0.1374 (5) | 0.6142 (4) | 0.030 (3) | |
| C11 | 0.4048 (3) | 0.1995 (5) | 0.6239 (4) | 0.025 (2) | |
| H11 | 0.428345 | 0.212814 | 0.643230 | 0.030* | |
| C12 | 0.2450 (3) | 0.4199 (6) | 0.5032 (4) | 0.028 (3) | |
| C13 | 0.2458 (3) | 0.4825 (6) | 0.5018 (4) | 0.031 (3) | |
| H13 | 0.267775 | 0.503955 | 0.517626 | 0.038* | |
| C14 | 0.2148 (3) | 0.5150 (6) | 0.4773 (4) | 0.038 (3) | |
| H14 | 0.215184 | 0.558913 | 0.476601 | 0.046* | |
| C15 | 0.1827 (3) | 0.4825 (7) | 0.4533 (4) | 0.043 (3) | |
| H15 | 0.161443 | 0.504231 | 0.434982 | 0.052* | |
| C16 | 0.1822 (3) | 0.4197 (6) | 0.4567 (4) | 0.037 (3) | |
| H16 | 0.160202 | 0.398011 | 0.441766 | 0.044* | |
| C17 | 0.2132 (3) | 0.3871 (6) | 0.4812 (4) | 0.029 (2) | |
| C18 | 0.2193 (3) | 0.3170 (6) | 0.4879 (4) | 0.033 (3) | |
| C19 | 0.4062 (3) | 0.3423 (5) | 0.5594 (4) | 0.022 (2) | |
| C20 | 0.4160 (3) | 0.2960 (5) | 0.5326 (4) | 0.023 (3) | |
| H6 | 0.409484 | 0.254396 | 0.536381 | 0.027* | |
| C21 | 0.4349 (3) | 0.3087 (5) | 0.5007 (4) | 0.024 (2) | |
| C22 | 0.4436 (3) | 0.3688 (5) | 0.4922 (4) | 0.025 (3) | |
| C23 | 0.4341 (3) | 0.4173 (5) | 0.5167 (4) | 0.021 (2) | |
| H23 | 0.439600 | 0.458763 | 0.510747 | 0.025* | |
| C24 | 0.4161 (3) | 0.4038 (5) | 0.5507 (4) | 0.022 (2) | |
| C25 | 0.4033 (3) | 0.4528 (5) | 0.5764 (4) | 0.029 (3) | |
| C26 | 0.4040 (3) | 0.5161 (5) | 0.5699 (4) | 0.030 (3) | |
| H26 | 0.415868 | 0.532235 | 0.548451 | 0.036* | |
| C27 | 0.3879 (3) | 0.5563 (5) | 0.5937 (4) | 0.032 (3) | |
| H27 | 0.388224 | 0.599631 | 0.588221 | 0.038* | |
| C28 | 0.3712 (3) | 0.5325 (6) | 0.6258 (4) | 0.032 (3) | |
| C29 | 0.3724 (3) | 0.4701 (5) | 0.6338 (4) | 0.026 (3) | |
| H29 | 0.362348 | 0.453780 | 0.657298 | 0.031* | |
| C30 | 0.4487 (3) | 0.2650 (5) | 0.4701 (4) | 0.027 (3) | |
| C31 | 0.4461 (3) | 0.2019 (5) | 0.4650 (4) | 0.030 (3) | |
| H31 | 0.434090 | 0.177821 | 0.482657 | 0.036* | |
| C32 | 0.4618 (3) | 0.1746 (5) | 0.4332 (4) | 0.033 (3) | |
| H32 | 0.460880 | 0.130949 | 0.429288 | 0.039* | |
| C33 | 0.4786 (3) | 0.2094 (6) | 0.4073 (4) | 0.031 (3) | |
| H33 | 0.488986 | 0.189617 | 0.385555 | 0.037* | |
| C34 | 0.4808 (3) | 0.2727 (6) | 0.4122 (4) | 0.030 (3) | |
| H34 | 0.492352 | 0.296213 | 0.393675 | 0.036* | |
| C35 | 0.4659 (3) | 0.3024 (5) | 0.4444 (4) | 0.024 (2) | |
| C36 | 0.4645 (3) | 0.3702 (5) | 0.4548 (4) | 0.028 (2) | |
| C37 | 0.4775 (3) | 0.3258 (5) | 0.7796 (4) | 0.023 (2) | |
| C38 | 0.5062 (3) | 0.3675 (5) | 0.7951 (4) | 0.024 (3) | |
| H38 | 0.501422 | 0.410380 | 0.789104 | 0.029* | |
| C39 | 0.5422 (3) | 0.3485 (5) | 0.8195 (4) | 0.027 (3) | |
| C40 | 0.5496 (3) | 0.2858 (6) | 0.8324 (4) | 0.032 (3) | |
| C41 | 0.5223 (3) | 0.2417 (5) | 0.8182 (4) | 0.026 (3) | |
| H41 | 0.527385 | 0.199251 | 0.825901 | 0.031* | |
| C42 | 0.4867 (3) | 0.2619 (5) | 0.7919 (4) | 0.024 (2) | |
| C43 | 0.4565 (3) | 0.2191 (5) | 0.7741 (4) | 0.025 (3) | |
| C44 | 0.4576 (3) | 0.1557 (5) | 0.7816 (4) | 0.032 (3) | |
| H44 | 0.479939 | 0.136736 | 0.799669 | 0.039* | |
| C45 | 0.4273 (3) | 0.1200 (6) | 0.7635 (4) | 0.035 (3) | |
| H45 | 0.428322 | 0.076415 | 0.768276 | 0.042* | |
| C46 | 0.3947 (3) | 0.1492 (6) | 0.7380 (4) | 0.035 (3) | |
| C47 | 0.3936 (3) | 0.2125 (5) | 0.7302 (4) | 0.028 (3) | |
| H47 | 0.371445 | 0.232429 | 0.712609 | 0.033* | |
| C48 | 0.5759 (3) | 0.3822 (5) | 0.8353 (4) | 0.031 (3) | |
| C49 | 0.5827 (3) | 0.4438 (6) | 0.8293 (4) | 0.034 (3) | |
| H49 | 0.563422 | 0.471465 | 0.814045 | 0.041* | |
| C50 | 0.6191 (3) | 0.4650 (6) | 0.8465 (5) | 0.055 (4) | |
| H50 | 0.624485 | 0.507184 | 0.842608 | 0.066* | |
| C51 | 0.6465 (4) | 0.4239 (6) | 0.8689 (6) | 0.060 (4) | |
| H51 | 0.670914 | 0.437927 | 0.880239 | 0.072* | |
| C52 | 0.6391 (4) | 0.3629 (7) | 0.8749 (6) | 0.063 (5) | |
| H52 | 0.658272 | 0.335363 | 0.890861 | 0.076* | |
| C53 | 0.6042 (3) | 0.3418 (6) | 0.8581 (4) | 0.036 (3) | |
| C54 | 0.5897 (3) | 0.2771 (6) | 0.8609 (4) | 0.040 (3) | |
| C55 | 0.4075 (3) | 0.3666 (5) | 0.7903 (4) | 0.022 (2) | |
| C56 | 0.3929 (3) | 0.3280 (5) | 0.8201 (4) | 0.026 (3) | |
| H56 | 0.395740 | 0.284313 | 0.820199 | 0.032* | |
| C57 | 0.3743 (3) | 0.3558 (5) | 0.8488 (4) | 0.026 (2) | |
| C58 | 0.3706 (3) | 0.4198 (5) | 0.8511 (4) | 0.028 (3) | |
| C59 | 0.3866 (3) | 0.4582 (5) | 0.8253 (4) | 0.028 (3) | |
| H59 | 0.385557 | 0.501956 | 0.828033 | 0.034* | |
| C60 | 0.4043 (3) | 0.4309 (5) | 0.7948 (4) | 0.021 (2) | |
| C61 | 0.4215 (3) | 0.4666 (5) | 0.7648 (4) | 0.021 (3)* | |
| C62 | 0.4264 (3) | 0.5304 (5) | 0.7668 (4) | 0.032 (3) | |
| H62 | 0.416723 | 0.554598 | 0.787151 | 0.038* | |
| C63 | 0.4452 (3) | 0.5591 (6) | 0.7395 (4) | 0.043 (3) | |
| H63 | 0.449153 | 0.602494 | 0.741357 | 0.051* | |
| C64 | 0.4582 (3) | 0.5223 (6) | 0.7093 (4) | 0.031 (3) | |
| C65 | 0.4528 (3) | 0.4596 (6) | 0.7087 (4) | 0.029 (3) | |
| H65 | 0.462556 | 0.434767 | 0.688790 | 0.035* | |
| C66 | 0.3560 (3) | 0.3267 (5) | 0.8805 (4) | 0.025 (2) | |
| C67 | 0.3531 (3) | 0.2654 (6) | 0.8927 (4) | 0.035 (3) | |
| H67 | 0.364012 | 0.233725 | 0.879416 | 0.042* | |
| C68 | 0.3342 (3) | 0.2509 (6) | 0.9242 (4) | 0.039 (3) | |
| H68 | 0.332529 | 0.209112 | 0.933372 | 0.047* | |
| C69 | 0.3175 (3) | 0.2976 (7) | 0.9427 (5) | 0.048 (3) | |
| H69 | 0.303643 | 0.287515 | 0.963388 | 0.058* | |
| C70 | 0.3213 (3) | 0.3579 (6) | 0.9310 (4) | 0.036 (3) | |
| H70 | 0.310604 | 0.389505 | 0.944664 | 0.043* | |
| C71 | 0.3402 (3) | 0.3740 (5) | 0.8999 (4) | 0.032 (3) | |
| C72 | 0.3479 (3) | 0.4374 (5) | 0.8832 (4) | 0.035 (3) | |
| C73 | 0.1960 (3) | 0.2896 (6) | 0.5167 (4) | 0.033 (3) | |
| H73C | 0.170150 | 0.297601 | 0.498015 | 0.040* | |
| H73D | 0.199420 | 0.244137 | 0.518381 | 0.040* | |
| C74 | 0.2036 (3) | 0.3139 (7) | 0.5688 (4) | 0.048 (4) | |
| H74C | 0.201648 | 0.359560 | 0.567557 | 0.057* | |
| H74D | 0.228908 | 0.303286 | 0.588354 | 0.057* | |
| C75 | 0.1782 (4) | 0.2884 (7) | 0.5950 (5) | 0.072 (5) | |
| H75C | 0.181587 | 0.313572 | 0.624928 | 0.086* | |
| H75D | 0.152960 | 0.295194 | 0.573250 | 0.086* | |
| C76 | 0.1817 (6) | 0.2208 (8) | 0.6103 (9) | 0.157 (10) | |
| H76C | 0.204210 | 0.214748 | 0.638329 | 0.189* | |
| H76D | 0.183170 | 0.194874 | 0.582628 | 0.189* | |
| C77 | 0.1479 (5) | 0.2005 (10) | 0.6255 (7) | 0.122 (8) | |
| H77C | 0.125591 | 0.206671 | 0.597138 | 0.147* | |
| H77D | 0.149981 | 0.155861 | 0.633496 | 0.147* | |
| C78 | 0.1446 (7) | 0.2367 (12) | 0.6697 (8) | 0.198 (14) | |
| H78D | 0.123265 | 0.222216 | 0.677484 | 0.297* | |
| H78E | 0.166406 | 0.230056 | 0.698125 | 0.297* | |
| H78F | 0.142004 | 0.280890 | 0.661750 | 0.297* | |
| C79 | 0.2109 (3) | 0.2835 (6) | 0.4389 (4) | 0.042 (3) | |
| H79E | 0.184288 | 0.283915 | 0.422418 | 0.050* | |
| H79F | 0.218372 | 0.239698 | 0.445514 | 0.050* | |
| C80 | 0.2289 (3) | 0.3098 (6) | 0.4034 (4) | 0.040 (3) | |
| H80E | 0.216566 | 0.348830 | 0.389450 | 0.048* | |
| H80F | 0.254458 | 0.319814 | 0.422036 | 0.048* | |
| C81 | 0.2281 (4) | 0.2663 (7) | 0.3616 (4) | 0.052 (4) | |
| H81E | 0.240266 | 0.227244 | 0.375729 | 0.063* | |
| H81F | 0.202488 | 0.256419 | 0.343096 | 0.063* | |
| C82 | 0.2460 (4) | 0.2913 (7) | 0.3258 (4) | 0.054 (4) | |
| H82C | 0.231280 | 0.326169 | 0.307432 | 0.065* | |
| H82D | 0.270162 | 0.307724 | 0.344755 | 0.065* | |
| C83 | 0.2504 (5) | 0.2441 (9) | 0.2894 (6) | 0.100 (7) | |
| H83C | 0.226178 | 0.228285 | 0.270012 | 0.120* | |
| H83D | 0.264676 | 0.208837 | 0.307788 | 0.120* | |
| C84 | 0.2691 (6) | 0.2685 (10) | 0.2538 (7) | 0.144 (10) | |
| H84D | 0.270905 | 0.235213 | 0.231572 | 0.216* | |
| H84E | 0.254900 | 0.302725 | 0.234568 | 0.216* | |
| H84F | 0.293471 | 0.283240 | 0.272416 | 0.216* | |
| C85 | 0.5027 (3) | 0.3980 (5) | 0.4776 (3) | 0.028 (3) | |
| H85C | 0.516771 | 0.389722 | 0.455177 | 0.034* | |
| H85D | 0.500227 | 0.443443 | 0.479497 | 0.034* | |
| C86 | 0.5242 (3) | 0.3747 (5) | 0.5280 (4) | 0.034 (3) | |
| H86C | 0.526489 | 0.329201 | 0.526450 | 0.041* | |
| H86D | 0.510524 | 0.383782 | 0.550800 | 0.041* | |
| C87 | 0.5618 (3) | 0.4023 (6) | 0.5489 (4) | 0.038 (3) | |
| H87C | 0.559815 | 0.447867 | 0.546091 | 0.046* | |
| H87D | 0.576577 | 0.388285 | 0.528610 | 0.046* | |
| C88 | 0.5818 (3) | 0.3856 (6) | 0.6025 (4) | 0.050 (4) | |
| H88C | 0.584510 | 0.340033 | 0.605265 | 0.059* | |
| H88D | 0.606497 | 0.403643 | 0.612178 | 0.059* | |
| C89 | 0.5631 (3) | 0.4078 (7) | 0.6384 (4) | 0.054 (4) | |
| H89C | 0.539562 | 0.386184 | 0.631107 | 0.065* | |
| H89D | 0.558119 | 0.452599 | 0.633319 | 0.065* | |
| C90 | 0.5855 (4) | 0.3965 (8) | 0.6920 (4) | 0.094 (6) | |
| H90D | 0.572168 | 0.411654 | 0.713345 | 0.142* | |
| H90E | 0.590105 | 0.352071 | 0.697517 | 0.142* | |
| H90F | 0.608673 | 0.418522 | 0.699730 | 0.142* | |
| C91 | 0.4428 (3) | 0.4065 (5) | 0.4086 (4) | 0.029 (3) | |
| H91C | 0.442119 | 0.450476 | 0.417804 | 0.035* | |
| H91D | 0.456025 | 0.404264 | 0.384476 | 0.035* | |
| C92 | 0.4042 (3) | 0.3848 (5) | 0.3836 (4) | 0.028 (3) | |
| H92C | 0.393735 | 0.371239 | 0.409003 | 0.034* | |
| H92D | 0.404566 | 0.348629 | 0.362656 | 0.034* | |
| C93 | 0.3797 (3) | 0.4353 (6) | 0.3517 (4) | 0.036 (3) | |
| H93C | 0.379264 | 0.471119 | 0.372911 | 0.043* | |
| H93D | 0.390644 | 0.449337 | 0.326877 | 0.043* | |
| C94 | 0.3420 (3) | 0.4155 (6) | 0.3261 (4) | 0.044 (3) | |
| H94C | 0.331507 | 0.397733 | 0.350161 | 0.053* | |
| H94D | 0.341898 | 0.383016 | 0.301769 | 0.053* | |
| C95 | 0.3189 (4) | 0.4700 (8) | 0.2999 (6) | 0.084 (6) | |
| H95C | 0.328718 | 0.485478 | 0.274350 | 0.101* | |
| H95D | 0.321233 | 0.503772 | 0.323999 | 0.101* | |
| C96 | 0.2786 (4) | 0.4556 (9) | 0.2756 (6) | 0.109 (7) | |
| H96D | 0.265883 | 0.493027 | 0.259785 | 0.163* | |
| H96E | 0.275786 | 0.423128 | 0.250898 | 0.163* | |
| H96F | 0.268285 | 0.441462 | 0.300652 | 0.163* | |
| C97 | 0.6066 (4) | 0.2289 (6) | 0.8358 (4) | 0.055 (4) | |
| H97C | 0.632833 | 0.226021 | 0.854616 | 0.067* | |
| H97D | 0.595695 | 0.188182 | 0.838195 | 0.067* | |
| C98 | 0.6027 (3) | 0.2405 (6) | 0.7820 (5) | 0.056 (4) | |
| H98C | 0.610266 | 0.283276 | 0.777728 | 0.067* | |
| H98D | 0.577021 | 0.235324 | 0.761252 | 0.067* | |
| C99 | 0.6267 (4) | 0.1938 (7) | 0.7668 (5) | 0.082 (5) | |
| H99C | 0.652385 | 0.202749 | 0.785456 | 0.099* | |
| H99D | 0.621149 | 0.151795 | 0.776016 | 0.099* | |
| C100 | 0.6220 (5) | 0.1945 (8) | 0.7137 (5) | 0.097 (6) | |
| H10C | 0.627966 | 0.236303 | 0.704412 | 0.116* | 0.33 |
| H10D | 0.596320 | 0.185974 | 0.694858 | 0.116* | 0.33 |
| H10A | 0.622913 | 0.237833 | 0.702924 | 0.116* | 0.67 |
| H10B | 0.597879 | 0.177499 | 0.695209 | 0.116* | 0.67 |
| C103 | 0.5956 (4) | 0.2555 (6) | 0.9141 (4) | 0.052 (4) | |
| H10E | 0.583165 | 0.215212 | 0.912559 | 0.063* | |
| H10F | 0.621831 | 0.248223 | 0.930167 | 0.063* | |
| C104 | 0.5826 (3) | 0.2984 (6) | 0.9466 (4) | 0.046 (4) | |
| H10G | 0.558503 | 0.314314 | 0.926592 | 0.056* | 0.67 |
| H10H | 0.599279 | 0.334293 | 0.954575 | 0.056* | 0.67 |
| H10I | 0.555942 | 0.303870 | 0.934343 | 0.056* | 0.33 |
| H10J | 0.594617 | 0.339326 | 0.950407 | 0.056* | 0.33 |
| C109 | 0.3133 (3) | 0.4708 (6) | 0.8524 (4) | 0.042 (3) | |
| H10K | 0.298911 | 0.481493 | 0.873958 | 0.050* | |
| H10L | 0.320306 | 0.510050 | 0.840095 | 0.050* | |
| C110 | 0.2896 (3) | 0.4341 (6) | 0.8089 (4) | 0.061 (4) | |
| H11A | 0.280861 | 0.396325 | 0.821047 | 0.073* | |
| H11B | 0.304155 | 0.421086 | 0.788155 | 0.073* | |
| C111 | 0.2567 (4) | 0.4718 (8) | 0.7776 (6) | 0.118 (8) | |
| H11C | 0.245933 | 0.492981 | 0.800012 | 0.142* | |
| H11D | 0.265614 | 0.504174 | 0.759984 | 0.142* | |
| C112 | 0.2267 (6) | 0.4354 (13) | 0.7397 (8) | 0.210 (13) | |
| H11E | 0.205597 | 0.462628 | 0.724495 | 0.252* | |
| H11F | 0.218583 | 0.400530 | 0.755902 | 0.252* | |
| C113 | 0.2417 (6) | 0.4106 (12) | 0.7000 (9) | 0.230 (13) | |
| H11G | 0.223062 | 0.383475 | 0.677653 | 0.275* | |
| H11H | 0.263079 | 0.384456 | 0.716279 | 0.275* | |
| C114 | 0.2530 (7) | 0.4593 (14) | 0.6684 (11) | 0.291 (16) | |
| H11I | 0.262070 | 0.438292 | 0.644490 | 0.437* | |
| H11J | 0.231935 | 0.484719 | 0.650897 | 0.437* | |
| H11K | 0.272089 | 0.485704 | 0.689657 | 0.437* | |
| C115 | 0.3677 (3) | 0.4801 (5) | 0.9259 (4) | 0.037 (3) | |
| H11L | 0.373074 | 0.519351 | 0.911854 | 0.045* | |
| H11M | 0.350874 | 0.490022 | 0.944233 | 0.045* | |
| C116 | 0.4026 (3) | 0.4568 (5) | 0.9622 (4) | 0.036 (3) | |
| H11N | 0.397506 | 0.417836 | 0.976914 | 0.043* | |
| H11O | 0.419741 | 0.446949 | 0.944320 | 0.043* | |
| C117 | 0.4207 (3) | 0.5014 (6) | 1.0031 (4) | 0.048 (4) | |
| H11P | 0.404597 | 0.507529 | 1.023229 | 0.058* | |
| H11Q | 0.423133 | 0.541867 | 0.988341 | 0.058* | |
| C118 | 0.4577 (3) | 0.4818 (5) | 1.0367 (4) | 0.038 (3) | |
| H11R | 0.473739 | 0.474366 | 1.016740 | 0.046* | |
| H11S | 0.455283 | 0.442278 | 1.052824 | 0.046* | |
| C119 | 0.4751 (3) | 0.5294 (6) | 1.0758 (4) | 0.057 (4) | |
| H11T | 0.474975 | 0.569891 | 1.059664 | 0.068* | |
| H11U | 0.460067 | 0.533681 | 1.097612 | 0.068* | |
| C120 | 0.5134 (3) | 0.5145 (6) | 1.1069 (4) | 0.055 (4) | |
| H12A | 0.522671 | 0.547401 | 1.131227 | 0.082* | |
| H12B | 0.513773 | 0.475080 | 1.123905 | 0.082* | |
| H12C | 0.528705 | 0.511351 | 1.085893 | 0.082* | |
| C121 | 0.4607 (3) | 0.1149 (6) | 0.6556 (5) | 0.047 (3) | |
| H12D | 0.461178 | 0.137570 | 0.685346 | 0.071* | |
| H12E | 0.468319 | 0.142498 | 0.633721 | 0.071* | |
| H12F | 0.477357 | 0.079633 | 0.664707 | 0.071* | |
| C122 | 0.3334 (3) | 0.5470 (6) | 0.6746 (5) | 0.049 (4) | |
| H12G | 0.348528 | 0.522124 | 0.702108 | 0.074* | |
| H12H | 0.314619 | 0.520684 | 0.652488 | 0.074* | |
| H12I | 0.321831 | 0.580353 | 0.687276 | 0.074* | |
| C123 | 0.3310 (4) | 0.1408 (7) | 0.6956 (5) | 0.056 (4) | |
| H12J | 0.324223 | 0.166598 | 0.719353 | 0.083* | |
| H12K | 0.312306 | 0.109282 | 0.682379 | 0.083* | |
| H12L | 0.333081 | 0.166817 | 0.668770 | 0.083* | |
| C124 | 0.4945 (4) | 0.5122 (6) | 0.6565 (4) | 0.049 (4) | |
| H12M | 0.511817 | 0.484933 | 0.679973 | 0.074* | |
| H12N | 0.507490 | 0.538027 | 0.639688 | 0.074* | |
| H12O | 0.476363 | 0.487119 | 0.632333 | 0.074* | |
| C101 | 0.6512 (7) | 0.1569 (16) | 0.7016 (10) | 0.083 (7)* | 0.67 |
| H10M | 0.674900 | 0.177415 | 0.716952 | 0.099* | 0.67 |
| H10N | 0.652503 | 0.115522 | 0.716800 | 0.099* | 0.67 |
| C102 | 0.6455 (8) | 0.1487 (13) | 0.6477 (8) | 0.107 (11) | 0.67 |
| H10O | 0.665416 | 0.124107 | 0.643460 | 0.161* | 0.67 |
| H10P | 0.622452 | 0.127252 | 0.632116 | 0.161* | 0.67 |
| H10Q | 0.644899 | 0.189286 | 0.632269 | 0.161* | 0.67 |
| C105 | 0.5792 (6) | 0.2745 (9) | 0.9948 (6) | 0.052 (6) | 0.67 |
| H10R | 0.603385 | 0.260907 | 1.016175 | 0.062* | 0.67 |
| H10S | 0.563124 | 0.237767 | 0.987618 | 0.062* | 0.67 |
| C106 | 0.5642 (8) | 0.3214 (8) | 1.0229 (7) | 0.050 (6) | 0.67 |
| H10T | 0.541035 | 0.337942 | 1.000563 | 0.060* | 0.67 |
| H10U | 0.581436 | 0.356353 | 1.032884 | 0.060* | 0.67 |
| C107 | 0.5576 (8) | 0.2953 (10) | 1.0688 (8) | 0.100 (11) | 0.67 |
| H10V | 0.580955 | 0.281672 | 1.092523 | 0.120* | 0.67 |
| H10W | 0.541539 | 0.258726 | 1.059487 | 0.120* | 0.67 |
| C108 | 0.5401 (8) | 0.3432 (13) | 1.0936 (10) | 0.101 (9)* | 0.67 |
| H10X | 0.536352 | 0.324727 | 1.122721 | 0.151* | 0.67 |
| H10Y | 0.556119 | 0.379209 | 1.103523 | 0.151* | 0.67 |
| H | 0.516712 | 0.356269 | 1.070495 | 0.151* | 0.67 |
| C10A | 0.5952 (14) | 0.260 (2) | 0.9941 (11) | 0.055 (16)* | 0.33 |
| H10Z | 0.583319 | 0.219343 | 0.988111 | 0.066* | 0.33 |
| HA | 0.621712 | 0.253841 | 1.003701 | 0.066* | 0.33 |
| C10B | 0.5864 (10) | 0.292 (3) | 1.0362 (16) | 0.075 (17)* | 0.33 |
| H10 | 0.601464 | 0.329661 | 1.045261 | 0.090* | 0.33 |
| HB | 0.593842 | 0.263848 | 1.064987 | 0.090* | 0.33 |
| C10C | 0.5466 (10) | 0.310 (2) | 1.0268 (17) | 0.052 (15)* | 0.33 |
| H7 | 0.539043 | 0.334868 | 0.996126 | 0.062* | 0.33 |
| HC | 0.532278 | 0.271614 | 1.019867 | 0.062* | 0.33 |
| C10D | 0.5346 (17) | 0.346 (3) | 1.0646 (19) | 0.101 (9)* | 0.33 |
| H12 | 0.508353 | 0.353388 | 1.051711 | 0.151* | 0.33 |
| HD | 0.540420 | 0.322377 | 1.095181 | 0.151* | 0.33 |
| HE | 0.547237 | 0.386121 | 1.071257 | 0.151* | 0.33 |
| C125 | 0.6868 (12) | 0.145 (3) | 0.714 (2) | 0.10 (2)* | 0.33 |
| H12P | 0.694063 | 0.108423 | 0.699209 | 0.155* | 0.33 |
| H12Q | 0.695513 | 0.182350 | 0.702221 | 0.155* | 0.33 |
| H12R | 0.697399 | 0.142506 | 0.749889 | 0.155* | 0.33 |
| C126 | 0.6460 (13) | 0.147 (3) | 0.700 (2) | 0.083 (7)* | 0.33 |
| H12S | 0.639028 | 0.106706 | 0.710476 | 0.099* | 0.33 |
| H12T | 0.637166 | 0.146041 | 0.663417 | 0.099* | 0.33 |
| Ir3 | 0.09363 (2) | 0.64428 (3) | 0.16694 (2) | 0.04359 (17) | |
| Ir4 | 0.13022 (2) | 0.60856 (3) | 0.28941 (2) | 0.04372 (17) | |
| O1' | 0.2040 (4) | 0.6189 (11) | 0.2151 (6) | 0.212 (10) | |
| O2' | 0.0184 (3) | 0.6253 (6) | 0.2385 (4) | 0.098 (4) | |
| O3' | 0.0587 (3) | 0.3980 (5) | 0.1665 (4) | 0.073 (3) | |
| O4' | 0.1683 (3) | 0.8598 (6) | 0.2213 (4) | 0.097 (4) | |
| O5' | 0.1744 (3) | 0.3953 (6) | 0.2268 (4) | 0.088 (4) | |
| O6' | 0.0751 (3) | 0.8402 (5) | 0.2827 (4) | 0.081 (4) | |
| N01' | 0.1484 (3) | 0.6288 (5) | 0.2228 (3) | 0.042 (3) | |
| N1' | 0.0876 (3) | 0.5542 (5) | 0.1441 (3) | 0.043 (3) | |
| N2' | 0.0994 (3) | 0.7329 (6) | 0.1783 (3) | 0.054 (3) | |
| N02' | 0.0771 (3) | 0.6190 (5) | 0.2328 (3) | 0.043 (3) | |
| N3' | 0.1339 (3) | 0.5140 (5) | 0.2814 (4) | 0.048 (3) | |
| N4' | 0.1317 (3) | 0.6942 (5) | 0.3046 (3) | 0.046 (2) | |
| C01' | 0.1748 (4) | 0.6244 (9) | 0.2196 (6) | 0.084 (6) | |
| C1' | 0.1104 (3) | 0.6535 (6) | 0.1081 (4) | 0.041 (3) | |
| C02' | 0.0479 (4) | 0.6216 (8) | 0.2351 (5) | 0.065 (5) | |
| C2' | 0.1221 (3) | 0.7059 (6) | 0.0894 (4) | 0.040 (3) | |
| H2' | 0.121706 | 0.744816 | 0.104569 | 0.048* | |
| C3' | 0.1340 (3) | 0.7028 (6) | 0.0502 (4) | 0.038 (3) | |
| C4' | 0.1372 (4) | 0.6457 (7) | 0.0292 (5) | 0.052 (4) | |
| C5' | 0.1262 (4) | 0.5920 (6) | 0.0456 (4) | 0.050 (4) | |
| H5' | 0.126855 | 0.553599 | 0.029785 | 0.060* | |
| C6' | 0.1138 (3) | 0.5954 (6) | 0.0869 (5) | 0.043 (3) | |
| C7' | 0.1005 (3) | 0.5421 (6) | 0.1062 (4) | 0.041 (3) | |
| C8' | 0.0984 (4) | 0.4825 (7) | 0.0881 (5) | 0.057 (4) | |
| H8' | 0.106535 | 0.474131 | 0.060931 | 0.068* | |
| C9' | 0.0847 (4) | 0.4351 (7) | 0.1086 (5) | 0.058 (4) | |
| H9' | 0.084220 | 0.393902 | 0.096907 | 0.070* | |
| C10' | 0.0715 (4) | 0.4489 (7) | 0.1474 (5) | 0.056 (4) | |
| C11' | 0.0739 (3) | 0.5091 (7) | 0.1645 (4) | 0.050 (4) | |
| H11' | 0.065695 | 0.518575 | 0.191378 | 0.060* | |
| C12' | 0.1474 (3) | 0.7518 (6) | 0.0250 (4) | 0.038 (3) | |
| C13' | 0.1492 (3) | 0.8147 (6) | 0.0308 (4) | 0.043 (3) | |
| H13' | 0.143303 | 0.833652 | 0.057058 | 0.052* | |
| C14' | 0.1601 (3) | 0.8510 (7) | −0.0026 (4) | 0.044 (3) | |
| H14' | 0.159504 | 0.894812 | −0.000737 | 0.053* | |
| C15' | 0.1716 (4) | 0.8237 (7) | −0.0377 (5) | 0.058 (4) | |
| H15' | 0.182010 | 0.848220 | −0.057085 | 0.070* | |
| C16' | 0.1682 (4) | 0.7618 (7) | −0.0452 (5) | 0.055 (4) | |
| H16' | 0.173045 | 0.744094 | −0.072676 | 0.066* | |
| C17' | 0.1577 (4) | 0.7241 (7) | −0.0132 (5) | 0.050 (4) | |
| C18' | 0.1512 (4) | 0.6538 (7) | −0.0148 (5) | 0.055 (3) | |
| C19' | 0.0431 (3) | 0.6709 (6) | 0.1287 (4) | 0.036 (3)* | |
| C20' | 0.0135 (4) | 0.6339 (6) | 0.1067 (4) | 0.043 (3) | |
| H20' | 0.015730 | 0.590199 | 0.105674 | 0.052* | |
| C21' | −0.0204 (4) | 0.6635 (7) | 0.0857 (5) | 0.049 (3) | |
| C22' | −0.0257 (4) | 0.7259 (7) | 0.0856 (5) | 0.047 (3) | |
| C23' | 0.0046 (4) | 0.7628 (6) | 0.1074 (5) | 0.048 (3) | |
| H23' | 0.002183 | 0.806579 | 0.107053 | 0.058* | |
| C24' | 0.0384 (4) | 0.7358 (7) | 0.1298 (4) | 0.046 (3) | |
| C25' | 0.0707 (4) | 0.7708 (7) | 0.1550 (5) | 0.049 (3) | |
| C26' | 0.0727 (4) | 0.8367 (8) | 0.1547 (5) | 0.065 (4) | |
| H26' | 0.051592 | 0.860560 | 0.139199 | 0.078* | |
| C27' | 0.1067 (5) | 0.8665 (8) | 0.1779 (5) | 0.069 (4) | |
| H27' | 0.109255 | 0.910201 | 0.178406 | 0.083* | |
| C28' | 0.1359 (4) | 0.8270 (9) | 0.2000 (5) | 0.064 (4) | |
| C29' | 0.1319 (4) | 0.7650 (8) | 0.2005 (5) | 0.065 (4) | |
| H29' | 0.152711 | 0.741243 | 0.217261 | 0.078* | |
| C30' | −0.0558 (4) | 0.6327 (7) | 0.0623 (5) | 0.050 (3) | |
| C31' | −0.0676 (4) | 0.5709 (7) | 0.0559 (5) | 0.052 (4) | |
| H31' | −0.050438 | 0.538236 | 0.065771 | 0.062* | |
| C32' | −0.1037 (4) | 0.5576 (7) | 0.0356 (5) | 0.062 (4) | |
| H32' | −0.111650 | 0.515859 | 0.033242 | 0.075* | |
| C33' | −0.1283 (4) | 0.6039 (7) | 0.0187 (6) | 0.068 (5) | |
| H33' | −0.152979 | 0.593490 | 0.002664 | 0.081* | |
| C34' | −0.1184 (4) | 0.6650 (7) | 0.0241 (5) | 0.058 (4) | |
| H34' | −0.136183 | 0.696237 | 0.011861 | 0.070* | |
| C35' | −0.0828 (4) | 0.6813 (7) | 0.0471 (5) | 0.054 (4) | |
| C36' | −0.0652 (4) | 0.7432 (7) | 0.0602 (5) | 0.053 (3) | |
| C37' | 0.1097 (3) | 0.5805 (6) | 0.3408 (4) | 0.041 (3) | |
| C38' | 0.0962 (4) | 0.6175 (7) | 0.3724 (4) | 0.047 (3) | |
| H38' | 0.098965 | 0.661171 | 0.373480 | 0.057* | |
| C39' | 0.0790 (3) | 0.5875 (6) | 0.4016 (4) | 0.036 (3) | |
| C40' | 0.0744 (3) | 0.5241 (6) | 0.4016 (4) | 0.040 (3) | |
| C41' | 0.0883 (3) | 0.4869 (6) | 0.3731 (5) | 0.046 (3) | |
| H41' | 0.085680 | 0.443254 | 0.373605 | 0.055* | |
| C42' | 0.1066 (4) | 0.5148 (6) | 0.3426 (5) | 0.044 (3) | |
| C43' | 0.1226 (3) | 0.4799 (7) | 0.3120 (4) | 0.045 (3) | |
| C44' | 0.1285 (4) | 0.4153 (7) | 0.3148 (5) | 0.062 (4) | |
| H44' | 0.120651 | 0.390550 | 0.336739 | 0.074* | |
| C45' | 0.1461 (4) | 0.3887 (8) | 0.2848 (6) | 0.071 (4) | |
| H45' | 0.150110 | 0.345344 | 0.285295 | 0.085* | |
| C46' | 0.1577 (4) | 0.4264 (9) | 0.2542 (6) | 0.069 (4) | |
| C47' | 0.1511 (3) | 0.4868 (7) | 0.2524 (5) | 0.053 (4) | |
| H47' | 0.158646 | 0.511731 | 0.230323 | 0.064* | |
| C48' | 0.0619 (3) | 0.6140 (6) | 0.4360 (5) | 0.038 (3) | |
| C49' | 0.0622 (3) | 0.6745 (6) | 0.4526 (4) | 0.038 (3) | |
| H49' | 0.072829 | 0.706994 | 0.439653 | 0.045* | |
| C50' | 0.0460 (4) | 0.6862 (6) | 0.4900 (5) | 0.047 (3) | |
| H50' | 0.046531 | 0.726655 | 0.503156 | 0.056* | |
| C51' | 0.0302 (3) | 0.6402 (7) | 0.5061 (5) | 0.045 (3) | |
| H51' | 0.019064 | 0.649182 | 0.530251 | 0.055* | |
| C52' | 0.0290 (4) | 0.5793 (7) | 0.4895 (5) | 0.051 (4) | |
| H52' | 0.017332 | 0.547509 | 0.501442 | 0.061* | |
| C53' | 0.0457 (3) | 0.5676 (6) | 0.4547 (5) | 0.044 (3) | |
| C54' | 0.0515 (4) | 0.5045 (7) | 0.4334 (5) | 0.056 (3) | |
| C55' | 0.1810 (3) | 0.6147 (6) | 0.3346 (4) | 0.032 (3) | |
| C56' | 0.2065 (3) | 0.5677 (6) | 0.3539 (4) | 0.033 (3) | |
| H56' | 0.199440 | 0.525536 | 0.348596 | 0.040* | |
| C57' | 0.2419 (3) | 0.5826 (6) | 0.3808 (4) | 0.033 (3) | |
| C58' | 0.2535 (4) | 0.6437 (6) | 0.3899 (4) | 0.036 (3) | |
| C59' | 0.2285 (3) | 0.6912 (6) | 0.3730 (4) | 0.034 (3) | |
| H59' | 0.235776 | 0.733131 | 0.379816 | 0.040* | |
| C60' | 0.1925 (4) | 0.6767 (6) | 0.3457 (4) | 0.041 (3) | |
| C61' | 0.1635 (4) | 0.7237 (7) | 0.3287 (4) | 0.041 (2) | |
| C62' | 0.1677 (4) | 0.7873 (7) | 0.3350 (5) | 0.053 (3) | |
| H62' | 0.191123 | 0.804698 | 0.349736 | 0.063* | |
| C63' | 0.1370 (4) | 0.8256 (7) | 0.3194 (4) | 0.052 (3) | |
| H63' | 0.139532 | 0.869191 | 0.323494 | 0.063* | |
| C64' | 0.1051 (4) | 0.8011 (8) | 0.2991 (5) | 0.054 (3) | |
| C65' | 0.1021 (4) | 0.7383 (7) | 0.2906 (5) | 0.055 (3) | |
| H65' | 0.078498 | 0.722484 | 0.274142 | 0.066* | |
| C66' | 0.2727 (3) | 0.5424 (6) | 0.4035 (4) | 0.037 (3) | |
| C67' | 0.2754 (3) | 0.4781 (6) | 0.4058 (4) | 0.037 (3) | |
| H67' | 0.254728 | 0.453062 | 0.390844 | 0.044* | |
| C68' | 0.3084 (3) | 0.4514 (6) | 0.4300 (4) | 0.043 (3) | |
| H68' | 0.310106 | 0.407640 | 0.432985 | 0.051* | |
| C69' | 0.3392 (4) | 0.4872 (7) | 0.4501 (5) | 0.052 (4) | |
| H69' | 0.361923 | 0.467683 | 0.465394 | 0.063* | |
| C70' | 0.3372 (4) | 0.5515 (7) | 0.4480 (5) | 0.050 (3) | |
| H70' | 0.358217 | 0.576119 | 0.462390 | 0.059* | |
| C71' | 0.3040 (3) | 0.5788 (6) | 0.4246 (5) | 0.041 (3) | |
| C72' | 0.2942 (4) | 0.6467 (7) | 0.4168 (5) | 0.049 (3) | |
| C73' | 0.1214 (4) | 0.6329 (7) | −0.0652 (5) | 0.058 (4) | |
| H73A | 0.132400 | 0.635029 | −0.091694 | 0.070* | |
| H73B | 0.114966 | 0.589199 | −0.061993 | 0.070* | |
| C74' | 0.0876 (4) | 0.6701 (7) | −0.0803 (5) | 0.071 (4) | |
| H74A | 0.091132 | 0.704897 | −0.100566 | 0.085* | |
| H74B | 0.084606 | 0.688158 | −0.050171 | 0.085* | |
| C75' | 0.0520 (5) | 0.6383 (9) | −0.1087 (6) | 0.102 (6) | |
| H75A | 0.033153 | 0.670464 | −0.121181 | 0.122* | |
| H75B | 0.055200 | 0.617100 | −0.137501 | 0.122* | |
| C76' | 0.0386 (4) | 0.5922 (8) | −0.0797 (6) | 0.073 (5) | |
| H76A | 0.059662 | 0.569354 | −0.057669 | 0.088* | |
| H76B | 0.022797 | 0.561957 | −0.102629 | 0.088* | |
| C77' | 0.0178 (5) | 0.6212 (9) | −0.0492 (6) | 0.090 (6) | |
| H77A | 0.032671 | 0.654120 | −0.028109 | 0.108* | |
| H77B | −0.004689 | 0.640419 | −0.071109 | 0.108* | |
| C78' | 0.0085 (4) | 0.5737 (9) | −0.0178 (6) | 0.099 (7) | |
| H78A | −0.005023 | 0.593208 | 0.001703 | 0.148* | |
| H78B | −0.006537 | 0.541521 | −0.038757 | 0.148* | |
| H78C | 0.030761 | 0.555200 | 0.004172 | 0.148* | |
| C79' | 0.1849 (4) | 0.6186 (8) | −0.0091 (6) | 0.083 (5) | |
| H79C | 0.196653 | 0.638508 | −0.030993 | 0.100* | 0.4 |
| H79D | 0.177281 | 0.576875 | −0.022715 | 0.100* | 0.4 |
| H79A | 0.190294 | 0.620036 | −0.040406 | 0.100* | 0.6 |
| H79B | 0.181051 | 0.574808 | −0.002029 | 0.100* | 0.6 |
| C81' | 0.2500 (7) | 0.6057 (14) | 0.0270 (11) | 0.239 (16)* | |
| H81C | 0.253887 | 0.560375 | 0.027794 | 0.287* | 0.4 |
| H81D | 0.268015 | 0.620849 | 0.057723 | 0.287* | 0.4 |
| H81A | 0.241987 | 0.562203 | 0.019875 | 0.287* | 0.6 |
| H81B | 0.268868 | 0.606034 | 0.059756 | 0.287* | 0.6 |
| C82' | 0.2690 (8) | 0.6260 (16) | −0.0126 (12) | 0.268 (18)* | |
| H82A | 0.252349 | 0.612817 | −0.044984 | 0.322* | |
| H82B | 0.268856 | 0.671795 | −0.012813 | 0.322* | |
| C83' | 0.3074 (7) | 0.6066 (12) | −0.0116 (9) | 0.175 (11)* | |
| H83A | 0.326549 | 0.626325 | 0.015908 | 0.210* | |
| H83B | 0.310582 | 0.561151 | −0.009633 | 0.210* | |
| C84' | 0.3071 (8) | 0.6317 (14) | −0.0612 (10) | 0.253 (17)* | |
| H84A | 0.330397 | 0.622668 | −0.065928 | 0.380* | |
| H84B | 0.287488 | 0.612068 | −0.087380 | 0.380* | |
| H84C | 0.303290 | 0.676566 | −0.062104 | 0.380* | |
| C85' | −0.0692 (4) | 0.7833 (6) | 0.0155 (5) | 0.056 (4) | |
| H85A | −0.056872 | 0.823201 | 0.026767 | 0.067* | |
| H85B | −0.095340 | 0.792287 | −0.000479 | 0.067* | |
| C86' | −0.0544 (4) | 0.7562 (7) | −0.0232 (5) | 0.061 (4) | |
| H86A | −0.028567 | 0.745271 | −0.006826 | 0.074* | |
| H86B | −0.067557 | 0.717250 | −0.035567 | 0.074* | |
| C87' | −0.0567 (4) | 0.7969 (6) | −0.0666 (5) | 0.051 (4) | |
| H87A | −0.082608 | 0.805658 | −0.084347 | 0.061* | |
| H87B | −0.044732 | 0.836750 | −0.054329 | 0.061* | |
| C88' | −0.0399 (4) | 0.7703 (8) | −0.1026 (5) | 0.073 (5) | |
| H88A | −0.054685 | 0.734529 | −0.119227 | 0.087* | |
| H88B | −0.015473 | 0.754637 | −0.083979 | 0.087* | |
| C89' | −0.0364 (4) | 0.8146 (7) | −0.1416 (6) | 0.073 (5) | |
| H89A |