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The title compound, C38H37NO4, crystallizes with two mol­ecules in the asymmetric unit. The mol­ecules have similar geometric parameters and represent opposite enantiomers of the title compound. In both mol­ecules, the pyrrolidine ring adopts an envelope conformation; the pyran ring in the chromanone moiety has a half-chair conformation. The molecular packing in the crystal is stabilized by C—H...O and C—H...π interactions, in addition to van der Waals forces.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803020944/ya6175sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803020944/ya6175Isup2.hkl
Contains datablock I

CCDC reference: 225861

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.047
  • wR factor = 0.137
  • Data-to-parameter ratio = 10.8

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.09 Ratio
Alert level C ABSMU01_ALERT_1_C The ratio of given/expected absorption coefficient lies outside the range 0.99 <> 1.01 Calculated value of mu = 0.079 Value of mu given = 0.080 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.99 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.34 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.25 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.20 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O1B - C12B = 5.17 su PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 12 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C38 H37 N O4
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 28.30 From the CIF: _reflns_number_total 8348 Count of symmetry unique reflns 8422 Completeness (_total/calc) 99.12% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: 'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 1990)'; software used to prepare material for publication: SHELXL97 and PARST (Nardelli, 1995).

2-Benzoyl-3-cyclohexyl-4-(p-methoxyphenyl)-5-phenylpyrrolidine-3-spiro- 3'-chroman-4'-one top
Crystal data top
C38H37NO4F(000) = 2432
Mr = 571.69Dx = 1.226 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 24284 reflections
a = 11.8945 (3) Åθ = 2.0–28.2°
b = 19.2698 (4) ŵ = 0.08 mm1
c = 27.0279 (6) ÅT = 293 K
V = 6194.9 (2) Å3Block, yellow
Z = 80.24 × 0.20 × 0.16 mm
Data collection top
Siemens SMART CCD area-detector
diffractometer
6500 reflections with I > \2s(I)
Radiation source: fine-focus sealed tubeRint = 0.037
Graphite monochromatorθmax = 28.3°, θmin = 1.8°
ω scansh = 1015
42360 measured reflectionsk = 2523
8348 independent reflectionsl = 3532
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.047Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.137H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.0668P)2 + 1.0304P]
where P = (Fo2 + 2Fc2)/3
8348 reflections(Δ/σ)max < 0.001
775 parametersΔρmax = 0.28 e Å3
0 restraintsΔρmin = 0.17 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic)

treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
N1A0.69144 (18)0.99116 (11)0.14794 (8)0.0401 (5)
C2A0.7928 (2)0.97466 (14)0.17615 (9)0.0395 (5)
H2A0.81781.01540.19480.047*
C3A0.7509 (2)0.91714 (13)0.21220 (9)0.0389 (5)
H3A0.76060.87300.19470.047*
C4A0.6214 (2)0.92842 (13)0.21707 (9)0.0383 (5)
C5A0.5950 (2)0.99122 (13)0.18158 (9)0.0393 (5)
H5A0.52620.98150.16290.047*
C6A0.6995 (3)1.04323 (15)0.10778 (11)0.0498 (7)
H6A0.74421.02100.08180.060*
C7A0.7601 (4)1.1100 (2)0.11947 (16)0.0844 (13)
H7A10.83271.09970.13410.101*
H7A20.71671.13660.14320.101*
C8A0.7767 (5)1.1529 (2)0.07165 (18)0.0992 (16)
H8A10.81231.19680.07980.119*
H8A20.82601.12800.04930.119*
C9A0.6649 (5)1.1667 (2)0.04613 (19)0.0961 (15)
H9A10.61971.19710.06670.115*
H9A20.67851.19020.01500.115*
C10A0.6018 (4)1.1015 (2)0.03669 (15)0.0824 (12)
H10A0.64191.07400.01240.099*
H10B0.52851.11270.02310.099*
C11A0.5864 (3)1.05846 (18)0.08427 (12)0.0575 (8)
H11A0.53981.08390.10740.069*
H11B0.54881.01520.07640.069*
C12A0.5806 (2)1.05972 (14)0.21067 (10)0.0443 (6)
C13A0.4704 (3)1.09635 (14)0.21133 (10)0.0464 (6)
C14A0.3710 (3)1.06717 (18)0.19436 (14)0.0611 (8)
H14A0.37171.02260.18120.073*
C15A0.2704 (3)1.1035 (2)0.19676 (15)0.0702 (10)
H15A0.20441.08320.18530.084*
C16A0.2684 (3)1.1693 (2)0.21599 (15)0.0718 (10)
H16A0.20121.19390.21730.086*
C17A0.3655 (4)1.19866 (19)0.23321 (18)0.0825 (12)
H17A0.36401.24320.24640.099*
C18A0.4653 (3)1.16293 (16)0.23123 (14)0.0644 (9)
H18A0.53041.18350.24340.077*
C19A0.5572 (2)0.86495 (13)0.19690 (9)0.0407 (5)
C20A0.4405 (2)0.85702 (15)0.21468 (10)0.0458 (6)
C21A0.3974 (3)0.90207 (16)0.25034 (10)0.0490 (7)
C22A0.5806 (2)0.93863 (16)0.27049 (10)0.0453 (6)
H22A0.59810.89750.28970.054*
H22B0.62040.97740.28520.054*
C23A0.3698 (3)0.80547 (17)0.19469 (12)0.0574 (8)
H23A0.39830.77410.17170.069*
C24A0.2591 (3)0.8012 (2)0.20887 (15)0.0725 (10)
H24A0.21270.76720.19550.087*
C25A0.2169 (3)0.8477 (2)0.24307 (15)0.0766 (11)
H25A0.14140.84530.25190.092*
C26A0.2845 (3)0.8977 (2)0.26441 (13)0.0667 (9)
H26A0.25530.92810.28790.080*
C27A0.8186 (2)0.91100 (14)0.25931 (9)0.0404 (5)
C28A0.8633 (2)0.84708 (14)0.27223 (10)0.0456 (6)
H28A0.85000.80910.25180.055*
C29A0.9277 (3)0.83801 (16)0.31491 (11)0.0541 (7)
H29A0.95710.79460.32260.065*
C30A0.9473 (3)0.89393 (16)0.34554 (11)0.0548 (7)
C31A0.9042 (3)0.95894 (16)0.33304 (11)0.0565 (8)
H31A0.91770.99690.35350.068*
C32A0.8417 (3)0.96717 (15)0.29055 (10)0.0486 (6)
H32A0.81421.01090.28250.058*
C33A1.0592 (5)0.8263 (3)0.4003 (2)0.128 (2)
H33A1.09810.83010.43130.192*
H33B1.11180.81450.37470.192*
H33C1.00290.79080.40270.192*
C34A0.8886 (2)0.94639 (14)0.14519 (10)0.0437 (6)
C35A0.9985 (3)0.95537 (19)0.16074 (13)0.0593 (8)
H35A1.01360.98370.18780.071*
C36A1.0871 (3)0.9223 (2)0.13616 (18)0.0801 (12)
H36A1.16070.92810.14710.096*
C37A1.0650 (4)0.8814 (2)0.09592 (18)0.0828 (13)
H37A1.12380.85890.07980.099*
C38A0.9573 (4)0.87315 (19)0.07915 (15)0.0735 (11)
H38A0.94340.84630.05120.088*
C39A0.8688 (3)0.90485 (16)0.10381 (12)0.0551 (7)
H39A0.79560.89830.09260.066*
O1A0.66158 (18)1.08332 (11)0.23288 (9)0.0604 (6)
O2A0.46192 (17)0.95149 (11)0.27278 (7)0.0526 (5)
O3A0.59905 (18)0.82430 (11)0.16769 (8)0.0554 (5)
O4A1.0073 (3)0.89056 (14)0.38889 (10)0.0876 (9)
N1B1.30653 (19)1.02866 (11)0.47633 (8)0.0411 (5)
C2B1.2027 (2)1.05236 (14)0.45270 (9)0.0410 (6)
H2B1.17471.01690.42980.049*
C3B1.2446 (2)1.11710 (14)0.42340 (9)0.0406 (6)
H3B1.24161.15620.44660.049*
C4B1.3722 (2)1.10313 (13)0.41338 (9)0.0403 (5)
C5B1.3963 (2)1.03185 (13)0.43930 (9)0.0412 (5)
H5B1.46971.03330.45580.049*
C6B1.3002 (3)0.97011 (15)0.51124 (11)0.0492 (6)
H6B1.25700.98730.53960.059*
C7B1.2396 (3)0.90557 (18)0.49401 (15)0.0676 (9)
H7B11.28200.88380.46750.081*
H7B21.16620.91810.48120.081*
C8B1.2257 (4)0.8541 (2)0.53706 (17)0.0794 (12)
H8B11.17820.87440.56240.095*
H8B21.18960.81210.52520.095*
C9B1.3402 (4)0.8360 (2)0.55918 (18)0.0821 (12)
H9B11.32960.80630.58770.098*
H9B21.38400.81060.53500.098*
C10B1.4037 (4)0.8999 (2)0.57453 (15)0.0755 (10)
H10C1.47780.88660.58620.091*
H10D1.36460.92220.60170.091*
C11B1.4158 (3)0.95120 (16)0.53183 (11)0.0533 (7)
H11C1.46130.93070.50590.064*
H11D1.45350.99280.54340.064*
C12B1.3925 (3)0.97044 (14)0.40265 (10)0.0493 (7)
C13B1.4897 (3)0.92064 (16)0.40035 (12)0.0599 (9)
C14B1.5980 (3)0.9382 (2)0.41412 (15)0.0757 (11)
H14B1.61300.98240.42630.091*
C15B1.6845 (4)0.8902 (3)0.4097 (2)0.1086 (19)
H15B1.75780.90240.41800.130*
C16B1.6604 (7)0.8242 (3)0.3930 (2)0.131 (3)
H16B1.71760.79150.39130.157*
C17B1.5523 (7)0.8057 (2)0.3785 (2)0.123 (2)
H17B1.53780.76140.36650.147*
C18B1.4664 (5)0.85387 (18)0.38200 (16)0.0852 (13)
H18B1.39380.84220.37230.102*
C19B1.4454 (2)1.15707 (13)0.44057 (10)0.0428 (6)
C20B1.5627 (2)1.16194 (14)0.42221 (11)0.0455 (6)
C21B1.5962 (3)1.12617 (15)0.38027 (11)0.0476 (6)
C22B1.4064 (2)1.10657 (16)0.35888 (9)0.0465 (6)
H22C1.35941.07540.33980.056*
H22D1.39461.15330.34660.056*
C23B1.6434 (3)1.20067 (16)0.44807 (13)0.0561 (7)
H23B1.62171.22590.47580.067*
C24B1.7540 (3)1.2022 (2)0.43330 (16)0.0698 (10)
H24B1.80671.22780.45100.084*
C25B1.7860 (3)1.1647 (2)0.39150 (15)0.0724 (10)
H25B1.86061.16520.38130.087*
C26B1.7083 (3)1.12717 (19)0.36528 (13)0.0632 (9)
H26B1.73041.10230.33740.076*
C27B1.1724 (2)1.13755 (14)0.37954 (10)0.0419 (6)
C28B1.1315 (3)1.09111 (14)0.34479 (11)0.0491 (6)
H28B1.14941.04430.34790.059*
C29B1.0641 (3)1.11233 (14)0.30530 (11)0.0484 (6)
H29B1.03701.08010.28260.058*
C30B1.0380 (2)1.18193 (14)0.30027 (10)0.0458 (6)
C31B1.0770 (3)1.22945 (14)0.33451 (11)0.0508 (7)
H31B1.05871.27620.33140.061*
C32B1.1436 (3)1.20712 (14)0.37356 (11)0.0486 (6)
H32B1.16961.23950.39640.058*
C33B0.9203 (4)1.1636 (2)0.22940 (15)0.0794 (11)
H33D0.87991.18960.20490.119*
H33E0.86871.13500.24760.119*
H33F0.97511.13470.21340.119*
C34B1.1109 (2)1.07349 (14)0.48838 (10)0.0439 (6)
C35B0.9988 (3)1.06271 (19)0.47594 (12)0.0601 (8)
H35B0.98051.03740.44780.072*
C36B0.9135 (3)1.0899 (3)0.50581 (17)0.0833 (13)
H36B0.83881.08420.49660.100*
C37B0.9389 (4)1.1248 (2)0.54860 (17)0.0781 (11)
H37B0.88171.14230.56850.094*
C38B1.0491 (4)1.13354 (19)0.56187 (15)0.0742 (11)
H38B1.06671.15610.59130.089*
C39B1.1346 (3)1.10894 (17)0.53168 (12)0.0578 (8)
H39B1.20901.11640.54070.069*
O1B1.3088 (2)0.96044 (12)0.37793 (8)0.0629 (6)
O2B1.52243 (18)1.08770 (11)0.35236 (8)0.0535 (5)
O3B1.41214 (19)1.19051 (12)0.47564 (8)0.0594 (6)
O4B0.97510 (19)1.20964 (11)0.26213 (9)0.0608 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N1A0.0377 (11)0.0463 (11)0.0362 (10)0.0019 (9)0.0020 (9)0.0033 (9)
C2A0.0361 (13)0.0434 (13)0.0392 (12)0.0002 (11)0.0013 (10)0.0010 (10)
C3A0.0400 (13)0.0397 (13)0.0370 (12)0.0021 (11)0.0026 (10)0.0011 (10)
C4A0.0387 (13)0.0429 (12)0.0332 (11)0.0018 (11)0.0021 (10)0.0014 (10)
C5A0.0380 (13)0.0400 (12)0.0398 (12)0.0006 (10)0.0011 (11)0.0027 (10)
C6A0.0495 (16)0.0527 (15)0.0473 (14)0.0001 (13)0.0021 (12)0.0098 (12)
C7A0.102 (3)0.074 (2)0.078 (2)0.033 (2)0.019 (2)0.018 (2)
C8A0.122 (4)0.080 (3)0.095 (3)0.042 (3)0.020 (3)0.036 (2)
C9A0.120 (4)0.069 (2)0.100 (3)0.002 (3)0.004 (3)0.038 (2)
C10A0.076 (3)0.100 (3)0.071 (2)0.004 (2)0.009 (2)0.038 (2)
C11A0.0540 (18)0.0644 (18)0.0541 (16)0.0036 (15)0.0022 (14)0.0150 (14)
C12A0.0440 (14)0.0442 (14)0.0446 (13)0.0022 (12)0.0039 (12)0.0053 (11)
C13A0.0521 (16)0.0437 (14)0.0435 (13)0.0016 (12)0.0064 (12)0.0010 (11)
C14A0.0474 (17)0.0582 (17)0.078 (2)0.0075 (15)0.0003 (16)0.0174 (16)
C15A0.0504 (18)0.080 (2)0.080 (2)0.0106 (17)0.0036 (17)0.015 (2)
C16A0.066 (2)0.071 (2)0.079 (2)0.0239 (19)0.0114 (19)0.0036 (19)
C17A0.088 (3)0.0534 (19)0.106 (3)0.024 (2)0.008 (3)0.019 (2)
C18A0.072 (2)0.0465 (16)0.075 (2)0.0035 (16)0.0011 (18)0.0139 (15)
C19A0.0438 (14)0.0422 (13)0.0362 (12)0.0052 (11)0.0017 (11)0.0039 (10)
C20A0.0461 (15)0.0482 (14)0.0430 (13)0.0070 (12)0.0013 (12)0.0034 (11)
C21A0.0463 (15)0.0612 (17)0.0396 (13)0.0101 (14)0.0002 (12)0.0008 (12)
C22A0.0401 (14)0.0593 (16)0.0367 (12)0.0067 (12)0.0018 (11)0.0066 (12)
C23A0.0539 (18)0.0590 (17)0.0593 (18)0.0157 (15)0.0010 (15)0.0030 (14)
C24A0.059 (2)0.086 (3)0.073 (2)0.0295 (19)0.0004 (18)0.005 (2)
C25A0.0447 (18)0.111 (3)0.074 (2)0.022 (2)0.0043 (17)0.003 (2)
C26A0.0447 (17)0.098 (3)0.0577 (18)0.0078 (18)0.0111 (15)0.0060 (19)
C27A0.0381 (13)0.0452 (13)0.0377 (12)0.0039 (11)0.0003 (10)0.0003 (10)
C28A0.0455 (15)0.0445 (13)0.0467 (14)0.0007 (12)0.0012 (12)0.0020 (11)
C29A0.0552 (17)0.0505 (15)0.0566 (16)0.0059 (14)0.0099 (14)0.0026 (13)
C30A0.0527 (17)0.0607 (17)0.0509 (15)0.0045 (14)0.0153 (14)0.0045 (14)
C31A0.068 (2)0.0510 (15)0.0504 (15)0.0132 (15)0.0120 (15)0.0071 (13)
C32A0.0578 (17)0.0395 (13)0.0484 (14)0.0020 (12)0.0071 (13)0.0001 (11)
C33A0.169 (6)0.090 (3)0.125 (4)0.014 (3)0.101 (4)0.008 (3)
C34A0.0417 (14)0.0460 (14)0.0434 (13)0.0004 (12)0.0087 (11)0.0077 (11)
C35A0.0417 (16)0.075 (2)0.0608 (18)0.0027 (15)0.0030 (14)0.0071 (16)
C36A0.0390 (17)0.095 (3)0.106 (3)0.0087 (18)0.0188 (19)0.030 (3)
C37A0.075 (3)0.072 (2)0.102 (3)0.016 (2)0.051 (2)0.015 (2)
C38A0.086 (3)0.0608 (19)0.074 (2)0.0000 (19)0.039 (2)0.0066 (17)
C39A0.0575 (18)0.0524 (16)0.0553 (16)0.0015 (14)0.0131 (14)0.0018 (13)
O1A0.0511 (12)0.0581 (12)0.0721 (14)0.0056 (10)0.0037 (11)0.0215 (11)
O2A0.0447 (11)0.0684 (13)0.0448 (10)0.0054 (10)0.0084 (9)0.0113 (9)
O3A0.0545 (12)0.0530 (11)0.0586 (12)0.0043 (10)0.0015 (10)0.0169 (10)
O4A0.110 (2)0.0744 (16)0.0781 (17)0.0002 (16)0.0525 (17)0.0017 (13)
N1B0.0407 (11)0.0430 (11)0.0396 (11)0.0020 (10)0.0048 (9)0.0043 (9)
C2B0.0397 (13)0.0442 (13)0.0390 (12)0.0012 (11)0.0007 (11)0.0015 (11)
C3B0.0432 (14)0.0395 (13)0.0390 (12)0.0005 (11)0.0031 (11)0.0038 (10)
C4B0.0445 (14)0.0388 (12)0.0375 (12)0.0005 (11)0.0027 (11)0.0008 (10)
C5B0.0399 (13)0.0416 (12)0.0422 (13)0.0022 (11)0.0031 (11)0.0006 (10)
C6B0.0483 (16)0.0486 (15)0.0507 (15)0.0010 (13)0.0046 (13)0.0097 (12)
C7B0.066 (2)0.0563 (18)0.080 (2)0.0134 (17)0.0106 (18)0.0125 (17)
C8B0.077 (2)0.061 (2)0.100 (3)0.0229 (19)0.012 (2)0.028 (2)
C9B0.086 (3)0.055 (2)0.105 (3)0.0069 (19)0.013 (2)0.030 (2)
C10B0.079 (2)0.076 (2)0.071 (2)0.001 (2)0.007 (2)0.0282 (19)
C11B0.0545 (17)0.0523 (16)0.0531 (16)0.0014 (14)0.0039 (14)0.0102 (13)
C12B0.0582 (18)0.0449 (14)0.0449 (14)0.0018 (13)0.0168 (14)0.0011 (12)
C13B0.078 (2)0.0494 (16)0.0525 (17)0.0167 (16)0.0263 (16)0.0097 (13)
C14B0.071 (2)0.084 (2)0.072 (2)0.029 (2)0.021 (2)0.0170 (19)
C15B0.088 (3)0.132 (4)0.106 (3)0.062 (3)0.038 (3)0.042 (3)
C16B0.161 (6)0.100 (4)0.132 (5)0.082 (4)0.065 (5)0.047 (4)
C17B0.193 (7)0.055 (2)0.120 (4)0.041 (4)0.071 (5)0.016 (2)
C18B0.123 (4)0.0505 (18)0.082 (2)0.015 (2)0.042 (3)0.0035 (17)
C19B0.0500 (15)0.0390 (12)0.0394 (13)0.0016 (12)0.0004 (12)0.0007 (10)
C20B0.0447 (14)0.0416 (13)0.0502 (14)0.0037 (12)0.0015 (12)0.0080 (12)
C21B0.0459 (15)0.0467 (14)0.0503 (14)0.0036 (12)0.0059 (13)0.0066 (12)
C22B0.0481 (15)0.0543 (15)0.0372 (13)0.0017 (13)0.0049 (12)0.0011 (11)
C23B0.0562 (18)0.0485 (15)0.0636 (18)0.0069 (14)0.0018 (15)0.0032 (14)
C24B0.055 (2)0.066 (2)0.088 (3)0.0140 (17)0.0058 (19)0.0114 (19)
C25B0.0469 (19)0.082 (2)0.088 (3)0.0049 (18)0.0104 (18)0.014 (2)
C26B0.0528 (19)0.069 (2)0.067 (2)0.0014 (16)0.0147 (16)0.0083 (17)
C27B0.0423 (14)0.0422 (13)0.0411 (13)0.0027 (11)0.0021 (11)0.0012 (11)
C28B0.0574 (17)0.0376 (13)0.0523 (15)0.0021 (13)0.0062 (14)0.0003 (11)
C29B0.0536 (16)0.0440 (13)0.0475 (14)0.0044 (13)0.0058 (13)0.0008 (11)
C30B0.0415 (14)0.0484 (14)0.0476 (14)0.0017 (12)0.0001 (12)0.0081 (12)
C31B0.0563 (17)0.0409 (13)0.0552 (16)0.0043 (13)0.0010 (14)0.0056 (12)
C32B0.0546 (17)0.0426 (13)0.0486 (15)0.0005 (13)0.0031 (13)0.0023 (12)
C33B0.081 (3)0.072 (2)0.086 (3)0.008 (2)0.041 (2)0.007 (2)
C34B0.0413 (14)0.0459 (14)0.0445 (13)0.0005 (12)0.0032 (12)0.0069 (11)
C35B0.0438 (16)0.083 (2)0.0537 (17)0.0022 (16)0.0021 (13)0.0080 (16)
C36B0.0428 (18)0.121 (3)0.086 (3)0.009 (2)0.0101 (18)0.031 (3)
C37B0.067 (2)0.079 (2)0.089 (3)0.014 (2)0.034 (2)0.007 (2)
C38B0.082 (3)0.064 (2)0.077 (2)0.0068 (19)0.032 (2)0.0167 (18)
C39B0.0539 (18)0.0593 (18)0.0603 (17)0.0066 (15)0.0119 (15)0.0123 (15)
O1B0.0643 (14)0.0648 (13)0.0597 (12)0.0014 (12)0.0001 (12)0.0213 (11)
O2B0.0506 (11)0.0616 (12)0.0482 (11)0.0004 (10)0.0100 (9)0.0051 (9)
O3B0.0608 (13)0.0628 (13)0.0546 (12)0.0050 (11)0.0037 (10)0.0177 (10)
O4B0.0610 (13)0.0547 (11)0.0668 (13)0.0026 (11)0.0219 (11)0.0105 (10)
Geometric parameters (Å, º) top
N1A—C2A1.461 (3)N1B—C2B1.464 (3)
N1A—C5A1.464 (3)N1B—C5B1.465 (3)
N1A—C6A1.481 (3)N1B—C6B1.473 (3)
C2A—C34A1.515 (4)C2B—C34B1.513 (4)
C2A—C3A1.557 (4)C2B—C3B1.559 (4)
C2A—H2A0.9800C2B—H2B0.9800
C3A—C27A1.511 (4)C3B—C27B1.516 (4)
C3A—C4A1.562 (4)C3B—C4B1.564 (4)
C3A—H3A0.9800C3B—H3B0.9800
C4A—C5A1.576 (4)C4B—C5B1.568 (4)
C4A—C22A1.536 (3)C4B—C22B1.530 (3)
C4A—C19A1.541 (4)C4B—C19B1.543 (4)
C5A—C12A1.546 (4)C5B—C12B1.544 (4)
C5A—H5A0.9800C5B—H5B0.9800
C6A—C7A1.508 (5)C6B—C7B1.511 (4)
C6A—C11A1.516 (4)C6B—C11B1.528 (4)
C6A—H6A0.9800C6B—H6B0.9800
C7A—C8A1.548 (5)C7B—C8B1.538 (5)
C7A—H7A10.9700C7B—H7B10.9700
C7A—H7A20.9700C7B—H7B20.9700
C8A—C9A1.522 (7)C8B—C9B1.527 (6)
C8A—H8A10.9700C8B—H8B10.9700
C8A—H8A20.9700C8B—H8B20.9700
C9A—C10A1.486 (6)C9B—C10B1.502 (6)
C9A—H9A10.9700C9B—H9B10.9700
C9A—H9A20.9700C9B—H9B20.9700
C10A—C11A1.541 (5)C10B—C11B1.527 (4)
C10A—H10A0.9700C10B—H10C0.9700
C10A—H10B0.9700C10B—H10D0.9700
C11A—H11A0.9700C11B—H11C0.9700
C11A—H11B0.9700C11B—H11D0.9700
C12A—O1A1.223 (3)C12B—O1B1.214 (4)
C12A—C13A1.488 (4)C12B—C13B1.504 (4)
C13A—C14A1.388 (4)C13B—C14B1.383 (6)
C13A—C18A1.393 (4)C13B—C18B1.407 (5)
C14A—C15A1.387 (5)C14B—C15B1.389 (5)
C14A—H14A0.9300C14B—H14B0.9300
C15A—C16A1.371 (6)C15B—C16B1.379 (10)
C15A—H15A0.9300C15B—H15B0.9300
C16A—C17A1.368 (6)C16B—C17B1.391 (10)
C16A—H16A0.9300C16B—H16B0.9300
C17A—C18A1.373 (5)C17B—C18B1.383 (7)
C17A—H17A0.9300C17B—H17B0.9300
C18A—H18A0.9300C18B—H18B0.9300
C19A—O3A1.219 (3)C19B—O3B1.212 (3)
C19A—C20A1.477 (4)C19B—C20B1.484 (4)
C20A—C21A1.395 (4)C20B—C21B1.385 (4)
C20A—C23A1.409 (4)C20B—C23B1.403 (4)
C21A—O2A1.365 (3)C21B—O2B1.374 (4)
C21A—C26A1.398 (4)C21B—C26B1.393 (4)
C22A—O2A1.435 (3)C22B—O2B1.438 (4)
C22A—H22A0.9700C22B—H22C0.9700
C22A—H22B0.9700C22B—H22D0.9700
C23A—C24A1.375 (5)C23B—C24B1.375 (5)
C23A—H23A0.9300C23B—H23B0.9300
C24A—C25A1.381 (6)C24B—C25B1.393 (6)
C24A—H24A0.9300C24B—H24B0.9300
C25A—C26A1.382 (5)C25B—C26B1.371 (5)
C25A—H25A0.9300C25B—H25B0.9300
C26A—H26A0.9300C26B—H26B0.9300
C27A—C28A1.386 (4)C27B—C28B1.386 (4)
C27A—C32A1.400 (4)C27B—C32B1.393 (4)
C28A—C29A1.396 (4)C28B—C29B1.396 (4)
C28A—H28A0.9300C28B—H28B0.9300
C29A—C30A1.379 (4)C29B—C30B1.383 (4)
C29A—H29A0.9300C29B—H29B0.9300
C30A—O4A1.373 (4)C30B—O4B1.381 (3)
C30A—C31A1.395 (4)C30B—C31B1.382 (4)
C31A—C32A1.377 (4)C31B—C32B1.388 (4)
C31A—H31A0.9300C31B—H31B0.9300
C32A—H32A0.9300C32B—H32B0.9300
C33A—O4A1.418 (5)C33B—O4B1.413 (4)
C33A—H33A0.9600C33B—H33D0.9600
C33A—H33B0.9600C33B—H33E0.9600
C33A—H33C0.9600C33B—H33F0.9600
C34A—C35A1.384 (4)C34B—C39B1.384 (4)
C34A—C39A1.396 (4)C34B—C35B1.391 (4)
C35A—C36A1.399 (5)C35B—C36B1.398 (5)
C35A—H35A0.9300C35B—H35B0.9300
C36A—C37A1.369 (6)C36B—C37B1.372 (6)
C36A—H36A0.9300C36B—H36B0.9300
C37A—C38A1.369 (6)C37B—C38B1.369 (6)
C37A—H37A0.9300C37B—H37B0.9300
C38A—C39A1.388 (5)C38B—C39B1.387 (5)
C38A—H38A0.9300C38B—H38B0.9300
C39A—H39A0.9300C39B—H39B0.9300
C2A—N1A—C5A108.84 (19)C2B—N1B—C5B107.69 (19)
C2A—N1A—C6A118.4 (2)C2B—N1B—C6B118.4 (2)
C5A—N1A—C6A120.4 (2)C5B—N1B—C6B120.5 (2)
N1A—C2A—C34A114.2 (2)N1B—C2B—C34B114.5 (2)
N1A—C2A—C3A102.6 (2)N1B—C2B—C3B101.6 (2)
C34A—C2A—C3A109.3 (2)C34B—C2B—C3B109.8 (2)
N1A—C2A—H2A110.2N1B—C2B—H2B110.2
C34A—C2A—H2A110.2C34B—C2B—H2B110.2
C3A—C2A—H2A110.2C3B—C2B—H2B110.2
C27A—C3A—C2A114.4 (2)C27B—C3B—C2B115.1 (2)
C27A—C3A—C4A117.7 (2)C27B—C3B—C4B117.3 (2)
C2A—C3A—C4A105.6 (2)C2B—C3B—C4B105.1 (2)
C27A—C3A—H3A106.1C27B—C3B—H3B106.2
C2A—C3A—H3A106.1C2B—C3B—H3B106.2
C4A—C3A—H3A106.1C4B—C3B—H3B106.2
C22A—C4A—C19A106.1 (2)C22B—C4B—C19B106.2 (2)
C22A—C4A—C3A114.1 (2)C22B—C4B—C3B114.7 (2)
C19A—C4A—C3A110.4 (2)C19B—C4B—C3B110.4 (2)
C22A—C4A—C5A114.3 (2)C22B—C4B—C5B114.8 (2)
C19A—C4A—C5A107.17 (19)C19B—C4B—C5B105.9 (2)
C3A—C4A—C5A104.6 (2)C3B—C4B—C5B104.5 (2)
N1A—C5A—C12A113.8 (2)N1B—C5B—C12B112.6 (2)
N1A—C5A—C4A102.8 (2)N1B—C5B—C4B102.0 (2)
C12A—C5A—C4A111.6 (2)C12B—C5B—C4B112.3 (2)
N1A—C5A—H5A109.5N1B—C5B—H5B109.9
C12A—C5A—H5A109.5C12B—C5B—H5B109.9
C4A—C5A—H5A109.5C4B—C5B—H5B109.9
N1A—C6A—C7A117.1 (3)N1B—C6B—C7B117.2 (3)
N1A—C6A—C11A112.4 (2)N1B—C6B—C11B111.7 (2)
C7A—C6A—C11A110.3 (3)C7B—C6B—C11B110.2 (3)
N1A—C6A—H6A105.4N1B—C6B—H6B105.6
C7A—C6A—H6A105.4C7B—C6B—H6B105.6
C11A—C6A—H6A105.4C11B—C6B—H6B105.6
C6A—C7A—C8A110.0 (3)C6B—C7B—C8B110.4 (3)
C6A—C7A—H7A1109.7C6B—C7B—H7B1109.6
C8A—C7A—H7A1109.7C8B—C7B—H7B1109.6
C6A—C7A—H7A2109.7C6B—C7B—H7B2109.6
C8A—C7A—H7A2109.7C8B—C7B—H7B2109.6
H7A1—C7A—H7A2108.2H7B1—C7B—H7B2108.1
C9A—C8A—C7A111.1 (4)C9B—C8B—C7B110.3 (3)
C9A—C8A—H8A1109.4C9B—C8B—H8B1109.6
C7A—C8A—H8A1109.4C7B—C8B—H8B1109.6
C9A—C8A—H8A2109.4C9B—C8B—H8B2109.6
C7A—C8A—H8A2109.4C7B—C8B—H8B2109.6
H8A1—C8A—H8A2108.0H8B1—C8B—H8B2108.1
C10A—C9A—C8A111.9 (4)C10B—C9B—C8B111.7 (3)
C10A—C9A—H9A1109.2C10B—C9B—H9B1109.3
C8A—C9A—H9A1109.2C8B—C9B—H9B1109.3
C10A—C9A—H9A2109.2C10B—C9B—H9B2109.3
C8A—C9A—H9A2109.2C8B—C9B—H9B2109.3
H9A1—C9A—H9A2107.9H9B1—C9B—H9B2107.9
C9A—C10A—C11A111.8 (4)C9B—C10B—C11B111.7 (3)
C9A—C10A—H10A109.3C9B—C10B—H10C109.3
C11A—C10A—H10A109.3C11B—C10B—H10C109.3
C9A—C10A—H10B109.3C9B—C10B—H10D109.3
C11A—C10A—H10B109.3C11B—C10B—H10D109.3
H10A—C10A—H10B107.9H10C—C10B—H10D107.9
C6A—C11A—C10A110.4 (3)C10B—C11B—C6B110.2 (3)
C6A—C11A—H11A109.6C10B—C11B—H11C109.6
C10A—C11A—H11A109.6C6B—C11B—H11C109.6
C6A—C11A—H11B109.6C10B—C11B—H11D109.6
C10A—C11A—H11B109.6C6B—C11B—H11D109.6
H11A—C11A—H11B108.1H11C—C11B—H11D108.1
O1A—C12A—C13A120.8 (2)O1B—C12B—C13B120.4 (3)
O1A—C12A—C5A118.7 (2)O1B—C12B—C5B119.9 (3)
C13A—C12A—C5A120.6 (2)C13B—C12B—C5B119.5 (3)
C14A—C13A—C18A117.6 (3)C14B—C13B—C18B120.2 (4)
C14A—C13A—C12A123.7 (2)C14B—C13B—C12B123.3 (3)
C18A—C13A—C12A118.7 (3)C18B—C13B—C12B116.5 (4)
C15A—C14A—C13A121.0 (3)C13B—C14B—C15B120.3 (5)
C15A—C14A—H14A119.5C13B—C14B—H14B119.9
C13A—C14A—H14A119.5C15B—C14B—H14B119.9
C16A—C15A—C14A120.0 (4)C16B—C15B—C14B119.2 (6)
C16A—C15A—H15A120.0C16B—C15B—H15B120.4
C14A—C15A—H15A120.0C14B—C15B—H15B120.4
C17A—C16A—C15A119.7 (3)C15B—C16B—C17B121.4 (5)
C17A—C16A—H16A120.1C15B—C16B—H16B119.3
C15A—C16A—H16A120.1C17B—C16B—H16B119.3
C16A—C17A—C18A120.6 (3)C18B—C17B—C16B119.5 (5)
C16A—C17A—H17A119.7C18B—C17B—H17B120.3
C18A—C17A—H17A119.7C16B—C17B—H17B120.3
C17A—C18A—C13A121.0 (4)C17B—C18B—C13B119.5 (5)
C17A—C18A—H18A119.5C17B—C18B—H18B120.3
C13A—C18A—H18A119.5C13B—C18B—H18B120.3
O3A—C19A—C20A121.9 (2)O3B—C19B—C20B122.3 (3)
O3A—C19A—C4A122.5 (2)O3B—C19B—C4B123.1 (3)
C20A—C19A—C4A115.6 (2)C20B—C19B—C4B114.5 (2)
C21A—C20A—C23A119.0 (3)C21B—C20B—C23B118.4 (3)
C21A—C20A—C19A120.4 (3)C21B—C20B—C19B120.8 (3)
C23A—C20A—C19A120.6 (3)C23B—C20B—C19B120.7 (3)
O2A—C21A—C20A122.3 (3)O2B—C21B—C20B122.3 (3)
O2A—C21A—C26A117.5 (3)O2B—C21B—C26B117.3 (3)
C20A—C21A—C26A120.2 (3)C20B—C21B—C26B120.4 (3)
O2A—C22A—C4A111.9 (2)O2B—C22B—C4B111.3 (2)
O2A—C22A—H22A109.2O2B—C22B—H22C109.4
C4A—C22A—H22A109.2C4B—C22B—H22C109.4
O2A—C22A—H22B109.2O2B—C22B—H22D109.4
C4A—C22A—H22B109.2C4B—C22B—H22D109.4
H22A—C22A—H22B107.9H22C—C22B—H22D108.0
C24A—C23A—C20A120.5 (3)C24B—C23B—C20B121.4 (3)
C24A—C23A—H23A119.8C24B—C23B—H23B119.3
C20A—C23A—H23A119.8C20B—C23B—H23B119.3
C23A—C24A—C25A119.7 (3)C23B—C24B—C25B119.1 (3)
C23A—C24A—H24A120.1C23B—C24B—H24B120.5
C25A—C24A—H24A120.1C25B—C24B—H24B120.5
C24A—C25A—C26A121.3 (3)C26B—C25B—C24B120.6 (3)
C24A—C25A—H25A119.3C26B—C25B—H25B119.7
C26A—C25A—H25A119.3C24B—C25B—H25B119.7
C25A—C26A—C21A119.2 (4)C25B—C26B—C21B120.1 (3)
C25A—C26A—H26A120.4C25B—C26B—H26B119.9
C21A—C26A—H26A120.4C21B—C26B—H26B119.9
C28A—C27A—C32A117.4 (2)C28B—C27B—C32B117.1 (3)
C28A—C27A—C3A119.1 (2)C28B—C27B—C3B124.1 (2)
C32A—C27A—C3A123.5 (2)C32B—C27B—C3B118.7 (2)
C27A—C28A—C29A122.0 (3)C27B—C28B—C29B122.1 (3)
C27A—C28A—H28A119.0C27B—C28B—H28B119.0
C29A—C28A—H28A119.0C29B—C28B—H28B119.0
C30A—C29A—C28A119.4 (3)C30B—C29B—C28B119.2 (3)
C30A—C29A—H29A120.3C30B—C29B—H29B120.4
C28A—C29A—H29A120.3C28B—C29B—H29B120.4
O4A—C30A—C29A124.3 (3)O4B—C30B—C31B115.2 (2)
O4A—C30A—C31A116.1 (3)O4B—C30B—C29B124.7 (3)
C29A—C30A—C31A119.6 (3)C31B—C30B—C29B120.1 (3)
C32A—C31A—C30A120.3 (3)C30B—C31B—C32B119.7 (3)
C32A—C31A—H31A119.9C30B—C31B—H31B120.2
C30A—C31A—H31A119.9C32B—C31B—H31B120.2
C31A—C32A—C27A121.3 (3)C31B—C32B—C27B121.8 (3)
C31A—C32A—H32A119.3C31B—C32B—H32B119.1
C27A—C32A—H32A119.3C27B—C32B—H32B119.1
O4A—C33A—H33A109.5O4B—C33B—H33D109.5
O4A—C33A—H33B109.5O4B—C33B—H33E109.5
H33A—C33A—H33B109.5H33D—C33B—H33E109.5
O4A—C33A—H33C109.5O4B—C33B—H33F109.5
H33A—C33A—H33C109.5H33D—C33B—H33F109.5
H33B—C33A—H33C109.5H33E—C33B—H33F109.5
C35A—C34A—C39A118.3 (3)C39B—C34B—C35B118.2 (3)
C35A—C34A—C2A119.9 (3)C39B—C34B—C2B121.7 (3)
C39A—C34A—C2A121.5 (3)C35B—C34B—C2B119.9 (3)
C34A—C35A—C36A120.7 (3)C34B—C35B—C36B120.0 (3)
C34A—C35A—H35A119.7C34B—C35B—H35B120.0
C36A—C35A—H35A119.7C36B—C35B—H35B120.0
C37A—C36A—C35A119.7 (4)C37B—C36B—C35B120.7 (4)
C37A—C36A—H36A120.2C37B—C36B—H36B119.6
C35A—C36A—H36A120.2C35B—C36B—H36B119.6
C38A—C37A—C36A120.6 (3)C38B—C37B—C36B119.5 (3)
C38A—C37A—H37A119.7C38B—C37B—H37B120.3
C36A—C37A—H37A119.7C36B—C37B—H37B120.3
C37A—C38A—C39A120.0 (4)C37B—C38B—C39B120.4 (4)
C37A—C38A—H38A120.0C37B—C38B—H38B119.8
C39A—C38A—H38A120.0C39B—C38B—H38B119.8
C38A—C39A—C34A120.6 (3)C34B—C39B—C38B121.1 (3)
C38A—C39A—H39A119.7C34B—C39B—H39B119.4
C34A—C39A—H39A119.7C38B—C39B—H39B119.4
C21A—O2A—C22A114.4 (2)C21B—O2B—C22B114.2 (2)
C30A—O4A—C33A117.0 (3)C30B—O4B—C33B118.3 (2)
C5A—N1A—C2A—C34A158.0 (2)C5B—N1B—C2B—C34B162.0 (2)
C6A—N1A—C2A—C34A59.6 (3)C6B—N1B—C2B—C34B57.0 (3)
C5A—N1A—C2A—C3A39.9 (2)C5B—N1B—C2B—C3B43.7 (2)
C6A—N1A—C2A—C3A177.7 (2)C6B—N1B—C2B—C3B175.3 (2)
N1A—C2A—C3A—C27A155.1 (2)N1B—C2B—C3B—C27B156.8 (2)
C34A—C2A—C3A—C27A83.3 (3)C34B—C2B—C3B—C27B81.6 (3)
N1A—C2A—C3A—C4A24.0 (2)N1B—C2B—C3B—C4B26.2 (2)
C34A—C2A—C3A—C4A145.6 (2)C34B—C2B—C3B—C4B147.8 (2)
C27A—C3A—C4A—C22A5.4 (3)C27B—C3B—C4B—C22B4.5 (3)
C2A—C3A—C4A—C22A123.7 (2)C2B—C3B—C4B—C22B124.8 (2)
C27A—C3A—C4A—C19A114.0 (2)C27B—C3B—C4B—C19B115.4 (2)
C2A—C3A—C4A—C19A116.9 (2)C2B—C3B—C4B—C19B115.3 (2)
C27A—C3A—C4A—C5A131.0 (2)C27B—C3B—C4B—C5B131.1 (2)
C2A—C3A—C4A—C5A1.9 (3)C2B—C3B—C4B—C5B1.8 (2)
C2A—N1A—C5A—C12A82.1 (3)C2B—N1B—C5B—C12B78.0 (3)
C6A—N1A—C5A—C12A59.4 (3)C6B—N1B—C5B—C12B62.1 (3)
C2A—N1A—C5A—C4A38.7 (2)C2B—N1B—C5B—C4B42.6 (3)
C6A—N1A—C5A—C4A179.8 (2)C6B—N1B—C5B—C4B177.4 (2)
C22A—C4A—C5A—N1A146.4 (2)C22B—C4B—C5B—N1B149.7 (2)
C19A—C4A—C5A—N1A96.3 (2)C19B—C4B—C5B—N1B93.5 (2)
C3A—C4A—C5A—N1A20.9 (2)C3B—C4B—C5B—N1B23.2 (2)
C22A—C4A—C5A—C12A24.1 (3)C22B—C4B—C5B—C12B28.9 (3)
C19A—C4A—C5A—C12A141.4 (2)C19B—C4B—C5B—C12B145.7 (2)
C3A—C4A—C5A—C12A101.4 (2)C3B—C4B—C5B—C12B97.6 (2)
C2A—N1A—C6A—C7A46.9 (4)C2B—N1B—C6B—C7B50.5 (4)
C5A—N1A—C6A—C7A91.0 (4)C5B—N1B—C6B—C7B85.5 (3)
C2A—N1A—C6A—C11A176.1 (2)C2B—N1B—C6B—C11B179.0 (2)
C5A—N1A—C6A—C11A38.1 (3)C5B—N1B—C6B—C11B43.1 (3)
N1A—C6A—C7A—C8A171.2 (4)N1B—C6B—C7B—C8B171.8 (3)
C11A—C6A—C7A—C8A58.6 (5)C11B—C6B—C7B—C8B58.9 (4)
C6A—C7A—C8A—C9A56.2 (6)C6B—C7B—C8B—C9B56.9 (5)
C7A—C8A—C9A—C10A54.1 (6)C7B—C8B—C9B—C10B54.8 (5)
C8A—C9A—C10A—C11A54.0 (6)C8B—C9B—C10B—C11B54.9 (5)
N1A—C6A—C11A—C10A169.1 (3)C9B—C10B—C11B—C6B56.2 (4)
C7A—C6A—C11A—C10A58.3 (4)N1B—C6B—C11B—C10B169.6 (3)
C9A—C10A—C11A—C6A56.0 (5)C7B—C6B—C11B—C10B58.2 (4)
N1A—C5A—C12A—O1A50.9 (3)N1B—C5B—C12B—O1B58.3 (3)
C4A—C5A—C12A—O1A64.8 (3)C4B—C5B—C12B—O1B56.2 (3)
N1A—C5A—C12A—C13A128.7 (3)N1B—C5B—C12B—C13B117.6 (3)
C4A—C5A—C12A—C13A115.6 (3)C4B—C5B—C12B—C13B127.9 (3)
O1A—C12A—C13A—C14A168.6 (3)O1B—C12B—C13B—C14B158.9 (3)
C5A—C12A—C13A—C14A11.8 (4)C5B—C12B—C13B—C14B25.2 (4)
O1A—C12A—C13A—C18A9.6 (4)O1B—C12B—C13B—C18B19.6 (4)
C5A—C12A—C13A—C18A170.0 (3)C5B—C12B—C13B—C18B156.3 (3)
C18A—C13A—C14A—C15A0.7 (5)C18B—C13B—C14B—C15B0.3 (6)
C12A—C13A—C14A—C15A178.8 (3)C12B—C13B—C14B—C15B178.2 (3)
C13A—C14A—C15A—C16A0.1 (6)C13B—C14B—C15B—C16B2.0 (7)
C14A—C15A—C16A—C17A0.6 (6)C14B—C15B—C16B—C17B2.7 (8)
C15A—C16A—C17A—C18A0.3 (7)C15B—C16B—C17B—C18B1.6 (9)
C16A—C17A—C18A—C13A0.6 (7)C16B—C17B—C18B—C13B0.2 (7)
C14A—C13A—C18A—C17A1.0 (5)C14B—C13B—C18B—C17B0.8 (6)
C12A—C13A—C18A—C17A179.3 (4)C12B—C13B—C18B—C17B179.4 (4)
C22A—C4A—C19A—O3A145.9 (3)C22B—C4B—C19B—O3B145.7 (3)
C3A—C4A—C19A—O3A21.8 (3)C3B—C4B—C19B—O3B20.7 (4)
C5A—C4A—C19A—O3A91.6 (3)C5B—C4B—C19B—O3B91.9 (3)
C22A—C4A—C19A—C20A35.0 (3)C22B—C4B—C19B—C20B37.8 (3)
C3A—C4A—C19A—C20A159.1 (2)C3B—C4B—C19B—C20B162.7 (2)
C5A—C4A—C19A—C20A87.5 (3)C5B—C4B—C19B—C20B84.7 (3)
O3A—C19A—C20A—C21A176.2 (3)O3B—C19B—C20B—C21B176.1 (3)
C4A—C19A—C20A—C21A4.7 (4)C4B—C19B—C20B—C21B7.3 (4)
O3A—C19A—C20A—C23A6.1 (4)O3B—C19B—C20B—C23B6.5 (4)
C4A—C19A—C20A—C23A173.0 (3)C4B—C19B—C20B—C23B170.1 (2)
C23A—C20A—C21A—O2A177.4 (3)C23B—C20B—C21B—O2B179.1 (3)
C19A—C20A—C21A—O2A4.8 (4)C19B—C20B—C21B—O2B3.4 (4)
C23A—C20A—C21A—C26A2.6 (4)C23B—C20B—C21B—C26B2.0 (4)
C19A—C20A—C21A—C26A175.2 (3)C19B—C20B—C21B—C26B175.5 (3)
C19A—C4A—C22A—O2A60.5 (3)C19B—C4B—C22B—O2B62.4 (3)
C3A—C4A—C22A—O2A177.7 (2)C3B—C4B—C22B—O2B175.3 (2)
C5A—C4A—C22A—O2A57.4 (3)C5B—C4B—C22B—O2B54.2 (3)
C21A—C20A—C23A—C24A2.2 (5)C21B—C20B—C23B—C24B1.6 (5)
C19A—C20A—C23A—C24A175.6 (3)C19B—C20B—C23B—C24B175.8 (3)
C20A—C23A—C24A—C25A0.2 (6)C20B—C23B—C24B—C25B0.5 (5)
C23A—C24A—C25A—C26A1.6 (6)C23B—C24B—C25B—C26B0.3 (6)
C24A—C25A—C26A—C21A1.2 (6)C24B—C25B—C26B—C21B0.1 (6)
O2A—C21A—C26A—C25A179.1 (3)O2B—C21B—C26B—C25B179.8 (3)
C20A—C21A—C26A—C25A0.9 (5)C20B—C21B—C26B—C25B1.2 (5)
C2A—C3A—C27A—C28A125.9 (3)C2B—C3B—C27B—C28B45.8 (4)
C4A—C3A—C27A—C28A109.2 (3)C4B—C3B—C27B—C28B78.6 (4)
C2A—C3A—C27A—C32A52.4 (3)C2B—C3B—C27B—C32B133.4 (3)
C4A—C3A—C27A—C32A72.5 (3)C4B—C3B—C27B—C32B102.1 (3)
C32A—C27A—C28A—C29A0.8 (4)C32B—C27B—C28B—C29B0.0 (5)
C3A—C27A—C28A—C29A179.2 (3)C3B—C27B—C28B—C29B179.2 (3)
C27A—C28A—C29A—C30A0.4 (5)C27B—C28B—C29B—C30B0.6 (5)
C28A—C29A—C30A—O4A178.6 (3)C28B—C29B—C30B—O4B178.0 (3)
C28A—C29A—C30A—C31A1.1 (5)C28B—C29B—C30B—C31B1.0 (5)
O4A—C30A—C31A—C32A179.2 (3)O4B—C30B—C31B—C32B178.3 (3)
C29A—C30A—C31A—C32A0.5 (5)C29B—C30B—C31B—C32B0.8 (5)
C30A—C31A—C32A—C27A0.8 (5)C30B—C31B—C32B—C27B0.2 (5)
C28A—C27A—C32A—C31A1.4 (4)C28B—C27B—C32B—C31B0.2 (5)
C3A—C27A—C32A—C31A179.7 (3)C3B—C27B—C32B—C31B179.5 (3)
N1A—C2A—C34A—C35A153.2 (3)N1B—C2B—C34B—C39B38.7 (4)
C3A—C2A—C34A—C35A92.6 (3)C3B—C2B—C34B—C39B74.9 (3)
N1A—C2A—C34A—C39A33.7 (4)N1B—C2B—C34B—C35B147.0 (3)
C3A—C2A—C34A—C39A80.5 (3)C3B—C2B—C34B—C35B99.5 (3)
C39A—C34A—C35A—C36A1.4 (5)C39B—C34B—C35B—C36B2.6 (5)
C2A—C34A—C35A—C36A171.9 (3)C2B—C34B—C35B—C36B172.0 (3)
C34A—C35A—C36A—C37A0.9 (6)C34B—C35B—C36B—C37B2.8 (6)
C35A—C36A—C37A—C38A0.8 (6)C35B—C36B—C37B—C38B0.6 (7)
C36A—C37A—C38A—C39A1.8 (6)C36B—C37B—C38B—C39B1.7 (6)
C37A—C38A—C39A—C34A1.3 (5)C35B—C34B—C39B—C38B0.4 (5)
C35A—C34A—C39A—C38A0.3 (5)C2B—C34B—C39B—C38B174.1 (3)
C2A—C34A—C39A—C38A172.8 (3)C37B—C38B—C39B—C34B1.8 (6)
C20A—C21A—O2A—C22A20.7 (4)C20B—C21B—O2B—C22B20.9 (4)
C26A—C21A—O2A—C22A159.3 (3)C26B—C21B—O2B—C22B160.1 (3)
C4A—C22A—O2A—C21A55.1 (3)C4B—C22B—O2B—C21B55.4 (3)
C29A—C30A—O4A—C33A5.1 (6)C31B—C30B—O4B—C33B171.9 (3)
C31A—C30A—O4A—C33A175.3 (4)C29B—C30B—O4B—C33B9.0 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C3A—H3A···O3A0.982.262.813 (3)115
C3B—H3B···O3B0.982.272.822 (3)114
C2A—H2A···O1A0.982.493.028 (3)114
C2B—H2B···O1B0.982.392.969 (3)118
C22A—H22B···O1A0.972.533.120 (4)119
C22B—H22C···O1B0.972.523.089 (4)118
C26A—H26A···O1Bi0.932.593.310 (4)134
Symmetry code: (i) x1, y, z.
 

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