Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.015 Å
- Disorder in main residue
- R factor = 0.041
- wR factor = 0.114
- Data-to-parameter ratio = 21.1
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D H1B_9 ..H4B_6 . 1.98 Ang.
x,y,z = 1_555 Check
PLAT420_ALERT_2_B D-H Without Acceptor O1_13 --H1A_13 . Please Check
| Author Response: Acceptors are higly disordered water molecules, modelled using
|
SQUEEZE.
PLAT420_ALERT_2_B D-H Without Acceptor O1_13 --H1B_13 . Please Check
| Author Response: Acceptors are higly disordered water molecules, modelled using
|
SQUEEZE.
PLAT987_ALERT_1_B The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
| Author Response: The compound includes amino acid and should therefore be
|
enantiopure. The estimated uncertainty of the Flack value might
be overestimated here.
Alert level C
PLAT220_ALERT_2_C NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 3.2 Ratio
PLAT220_ALERT_2_C NonSolvent Resd 1 O Ueq(max)/Ueq(min) Range 3.6 Ratio
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of Cu8 Check
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of Cu15 Check
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of Cu24 Check
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of Cu29 Check
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of Cl1 Check
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of Cl29 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Cl32 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of S1_4 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of S1_8 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C3_2 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C3_8 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C3_11 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including O3_6 0.172 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including O4_6 0.126 Check
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ........... O2_2 Check
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ........... O2_4 Check
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ........... O2_7 Check
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ........... O2_8 Check
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ........... O1A_5 Check
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.01478 Ang.
PLAT420_ALERT_2_C D-H Without Acceptor N1_4 --H1A_4 . Please Check
| Author Response: Acceptors are higly disordered water molecules, modelled using
|
SQUEEZE.
PLAT420_ALERT_2_C D-H Without Acceptor N1_4 --H1C_4 . Please Check
| Author Response: Acceptors are higly disordered water molecules, modelled using
|
SQUEEZE.
PLAT420_ALERT_2_C D-H Without Acceptor N1_5 --H1A_5 . Please Check
| Author Response: Acceptors are higly disordered water molecules, modelled using
|
SQUEEZE.
PLAT420_ALERT_2_C D-H Without Acceptor N1_6 --H1A_6 . Please Check
| Author Response: Acceptors are higly disordered water molecules, modelled using
|
SQUEEZE.
PLAT420_ALERT_2_C D-H Without Acceptor N1_7 --H1A_7 . Please Check
| Author Response: Acceptors are higly disordered water molecules, modelled using
|
SQUEEZE.
PLAT420_ALERT_2_C D-H Without Acceptor N1_8 --H1A_8 . Please Check
| Author Response: Acceptors are higly disordered water molecules, modelled using
|
SQUEEZE.
PLAT420_ALERT_2_C D-H Without Acceptor N1_8 --H1B_8 . Please Check
| Author Response: Acceptors are higly disordered water molecules, modelled using
|
SQUEEZE.
PLAT420_ALERT_2_C D-H Without Acceptor N1_10 --H1A_10 . Please Check
| Author Response: Acceptors are higly disordered water molecules, modelled using
|
SQUEEZE.
PLAT420_ALERT_2_C D-H Without Acceptor N1_11 --H1B_11 . Please Check
| Author Response: Acceptors are higly disordered water molecules, modelled using
|
SQUEEZE.
PLAT420_ALERT_2_C D-H Without Acceptor N1_12 --H1A_12 . Please Check
| Author Response: Acceptors are higly disordered water molecules, modelled using
|
SQUEEZE.
PLAT420_ALERT_2_C D-H Without Acceptor N1_12 --H1B_12 . Please Check
| Author Response: Acceptors are higly disordered water molecules, modelled using
|
SQUEEZE.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1C_6 ..S1_6 . 2.89 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1A_9 ..CL20 . 2.85 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1A_12 ..CL31 . 2.92 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4B_6 ..CL12 . 2.89 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1A_13 ..CL25 . 2.97 Ang.
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.595 7 Report
PLAT923_ALERT_1_C S Values in the CIF and FCF Differ by ....... 0.016 Check
PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density. 0 Info
Alert level G
FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and _chemical_formula_moiety. This is
usually due to the moiety formula being in the wrong format.
Atom count from _chemical_formula_sum: C36 H74.68 Cl32 Cu32 N12 O2
Atom count from _chemical_formula_moiety:C36 H77.27960 Cl32 Cu32 N12
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 102 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 51 Report
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 3 Info
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 45 Report
PLAT014_ALERT_1_G N.O.K. _shelx_fab_checksum Found in CIF ...... Please Check
PLAT033_ALERT_4_G Flack x Value Deviates > 3.0 * sigma from Zero . 0.030 Note
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check
PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)... Please Check
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 8.47 Why ?
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 4 Report
PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records 1 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records 14 Report
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records 11 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 1 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records 1 Report
PLAT187_ALERT_4_G The CIF-Embedded .res File Contains RIGU Records 1 Report
PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1 ) 13% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2 ) 100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 3 ) 100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 5 ) 100% Note
PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) ..... O3_6 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact O2A_5 ..C3_12 2.94 Ang.
x,y,z = 1_555 Check
PLAT606_ALERT_4_G Solvent Accessible VOID(S) in Structure ........ ! Info
PLAT650_ALERT_4_G SWAT Instruction Used to Model Solvent Disorder ! Report
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 202 Note
PLAT721_ALERT_1_G Bond Calc 0.90000, Rep 0.91000 Dev... 0.01 Ang.
N1A_6 -H1AC_6 1.555 1.555 ........ # 280 Check
PLAT722_ALERT_1_G Angle Calc 106.00, Rep 104.40 Dev... 1.60 Degree
S1A_1 -C1A_1 -H1BA_1 1.555 1.555 1.555 # 766 Check
PLAT722_ALERT_1_G Angle Calc 103.00, Rep 104.40 Dev... 1.40 Degree
C2A_1 -C1A_1 -H1BB_1 1.555 1.555 1.555 # 767 Check
PLAT725_ALERT_2_G D-H Calc 0.90000, Rep 0.91000 Dev... 0.01 Ang.
N1A_6 -H1AC_6 1.555 1.555 ........ # 359 Check
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.20 Ratio
PLAT773_ALERT_2_G Check long C-C Bond in CIF: C1A_5 --C2A_5 1.84 Ang.
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 4 Note
H2 O
PLAT791_ALERT_4_G Model has Chirality at C2_8 (Sohnke SpGr) R Verify
PLAT794_ALERT_5_G Tentative Bond Valency for Cu20 (I) . 1.12 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Cu22 (I) . 1.10 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Cu27 (I) . 1.13 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Cu30 (I) . 1.11 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 1778 Note
PLAT909_ALERT_3_G Percentage of I>2sig(I) Data at Theta(Max) Still 44% Note
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 3 Note
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 1 Note
PLAT916_ALERT_2_G Hooft y and Flack x Parameter Values Differ by . 0.17 Check
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 8 Note
0 ALERT level A = Most likely a serious problem - resolve or explain
4 ALERT level B = A potentially serious problem, consider carefully
41 ALERT level C = Check. Ensure it is not caused by an omission or oversight
44 ALERT level G = General information/check it is not something unexpected
9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
45 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
22 ALERT type 4 Improvement, methodology, query or suggestion
6 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
Please specify the role of each of the co-authors
for your paper.
1 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
Data collection: APEX3 (Bruker, 2017); cell refinement: SAINT (Bruker, 2017); data reduction: SAINT (Bruker, 2017); program(s) used to solve structure: SHELXT2015 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018/3 (Sheldrick, 2015b); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).
Poly[[tetra-µ
3-chlorido-deca-µ
2-chlorido-dichloridohexakis(µ
4-
L-cysteinato)hexadecacopper] polyhydrate]
top
Crystal data top
[Cu32Cl32(C3H6NO2S)12]·2.68H1.97O | F(000) = 8986 |
Mr = 4643.74 | Dx = 1.648 Mg m−3 |
Monoclinic, C2 | Mo Kα radiation, λ = 0.71073 Å |
a = 29.4665 (14) Å | Cell parameters from 9656 reflections |
b = 22.1299 (11) Å | θ = 2.3–27.0° |
c = 28.9371 (14) Å | µ = 4.18 mm−1 |
β = 97.3964 (14)° | T = 100 K |
V = 18712.6 (16) Å3 | Block, colourless |
Z = 4 | 0.36 × 0.31 × 0.13 mm |
Data collection top
Bruker PHOTON100 diffractometer | 33050 independent reflections |
Radiation source: IµS micro-focus sealed tube, multilayer optics | 26149 reflections with I > 2σ(I) |
Detector resolution: 10.4167 pixels mm-1 | Rint = 0.050 |
φ and ω scans | θmax = 25.0°, θmin = 1.4° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2016) | h = −35→35 |
Tmin = 0.487, Tmax = 0.746 | k = −26→26 |
189540 measured reflections | l = −34→34 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.041 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.114 | w = 1/[σ2(Fo2) + (0.0624P)2 + 8.4715P] where P = (Fo2 + 2Fc2)/3 |
S = 1.09 | (Δ/σ)max = 0.005 |
33050 reflections | Δρmax = 0.56 e Å−3 |
1568 parameters | Δρmin = −0.74 e Å−3 |
1778 restraints | Absolute structure: Flack x determined using 10959 quotients
[(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013) |
Primary atom site location: dual | Absolute structure parameter: 0.030 (4) |
Special details top
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. Bruker D8 Venture Dual IµS fixed chi instrument. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Cu1 | 0.23519 (5) | 0.31230 (6) | 0.54032 (5) | 0.0579 (4) | |
Cu2 | 0.20172 (5) | 0.44258 (8) | 0.54083 (5) | 0.0691 (5) | |
Cu3 | 0.26766 (5) | 0.41381 (6) | 0.47398 (5) | 0.0672 (5) | |
Cu4 | 0.17391 (5) | 0.36921 (6) | 0.46655 (5) | 0.0559 (4) | |
Cu5 | 0.21846 (5) | 0.58001 (6) | 0.51074 (5) | 0.0567 (4) | |
Cu6 | 0.13091 (5) | 0.53887 (6) | 0.51306 (6) | 0.0630 (5) | |
Cu7 | 0.09631 (5) | 0.44665 (8) | 0.42588 (6) | 0.0798 (5) | |
Cu8 | 0.10651 (7) | 0.57526 (9) | 0.40780 (7) | 0.0977 (7) | |
Cu9 | 0.02387 (5) | 0.54135 (7) | 0.45601 (6) | 0.0745 (5) | |
Cu10 | 0.20700 (6) | 0.61803 (6) | 0.41657 (6) | 0.0698 (5) | |
Cu11 | 0.28239 (5) | 0.67012 (6) | 0.48669 (5) | 0.0626 (5) | |
Cu12 | 0.28192 (5) | 0.54007 (6) | 0.45474 (5) | 0.0614 (4) | |
Cu13 | 0.17952 (6) | 0.53201 (8) | 0.33686 (5) | 0.0785 (5) | |
Cu14 | 0.15793 (5) | 0.40690 (7) | 0.36370 (5) | 0.0695 (5) | |
Cu15 | 0.25597 (7) | 0.45178 (6) | 0.37674 (6) | 0.0824 (6) | |
Cu16 | 0.20923 (6) | 0.43008 (6) | 0.27659 (5) | 0.0651 (5) | |
Cl17 | 0.22173 (9) | 0.37582 (11) | 0.19939 (9) | 0.0545 (7) | |
Cl18 | 0.34231 (11) | 0.45854 (12) | 0.21509 (10) | 0.0665 (8) | |
Cl19 | 0.33498 (9) | 0.28328 (11) | 0.24565 (9) | 0.0570 (7) | |
Cl20 | 0.19600 (9) | 0.48492 (10) | 0.00147 (9) | 0.0517 (7) | |
Cl21 | 0.40264 (9) | 0.49108 (12) | 0.11204 (9) | 0.0552 (7) | |
Cl22 | 0.32955 (9) | 0.54141 (10) | 0.00565 (9) | 0.0505 (6) | |
Cl23 | 0.27217 (9) | 0.44123 (11) | −0.09437 (9) | 0.0510 (6) | |
Cl24 | 0.48113 (8) | 0.37736 (11) | 0.06546 (9) | 0.0475 (6) | |
Cl25 | 0.44196 (8) | 0.25954 (10) | −0.03622 (9) | 0.0457 (6) | |
Cl26 | 0.31903 (10) | 0.28123 (11) | −0.09826 (9) | 0.0569 (7) | |
Cl27 | 0.46038 (9) | 0.20465 (13) | 0.09290 (11) | 0.0633 (8) | |
Cl28 | 0.15872 (11) | 0.35724 (12) | 0.07666 (11) | 0.0684 (8) | |
Cl29 | 0.36295 (11) | 0.16125 (14) | 0.15790 (12) | 0.0724 (9) | |
Cl30 | 0.16584 (9) | 0.20464 (11) | 0.03029 (10) | 0.0576 (7) | |
Cl31 | 0.26426 (9) | 0.09887 (10) | 0.07751 (9) | 0.0544 (7) | |
Cl32 | 0.24954 (9) | 0.15419 (10) | −0.05720 (9) | 0.0499 (7) | |
Cu17 | 0.29960 (5) | 0.37517 (6) | 0.23092 (5) | 0.0575 (4) | |
Cu18 | 0.34600 (5) | 0.40742 (6) | 0.14677 (5) | 0.0554 (4) | |
Cu19 | 0.32706 (5) | 0.27978 (6) | 0.16614 (5) | 0.0544 (4) | |
Cu20 | 0.25792 (4) | 0.35959 (5) | 0.13493 (4) | 0.0491 (4) | |
Cu21 | 0.34111 (5) | 0.45217 (6) | 0.05047 (5) | 0.0597 (5) | |
Cu22 | 0.40555 (4) | 0.36029 (5) | 0.07127 (4) | 0.0449 (4) | |
Cu23 | 0.38409 (5) | 0.23608 (6) | 0.09839 (5) | 0.0588 (4) | |
Cu24 | 0.27759 (5) | 0.23655 (6) | −0.01539 (6) | 0.0726 (5) | |
Cu25 | 0.21648 (5) | 0.28572 (6) | 0.05507 (5) | 0.0591 (4) | |
Cu26 | 0.47292 (4) | 0.27944 (6) | 0.04148 (5) | 0.0530 (4) | |
Cu27 | 0.24038 (5) | 0.40504 (5) | 0.03107 (5) | 0.0531 (4) | |
Cu28 | 0.26203 (5) | 0.50137 (6) | −0.02970 (5) | 0.0547 (4) | |
Cu29 | 0.29722 (5) | 0.37054 (8) | −0.03934 (5) | 0.0725 (5) | |
Cu30 | 0.37891 (4) | 0.28444 (5) | −0.00011 (5) | 0.0526 (4) | |
Cu31 | 0.29053 (5) | 0.19625 (5) | 0.07819 (5) | 0.0558 (4) | |
Cu32 | 0.21772 (5) | 0.13500 (6) | 0.01025 (5) | 0.0584 (4) | |
Cl1 | 0.21146 (14) | 0.37186 (13) | 0.59869 (11) | 0.0872 (11) | |
Cl2 | 0.17357 (9) | 0.26957 (10) | 0.49121 (10) | 0.0506 (7) | |
Cl3 | 0.30254 (9) | 0.33463 (13) | 0.51603 (12) | 0.0676 (8) | |
Cl4 | 0.25123 (12) | 0.65910 (13) | 0.55372 (10) | 0.0698 (9) | |
Cl5 | 0.16698 (12) | 0.54014 (15) | 0.59363 (11) | 0.0775 (9) | |
Cl6 | 0.24411 (10) | 0.71154 (11) | 0.41794 (10) | 0.0596 (7) | |
Cl7 | 0.05734 (10) | 0.56982 (13) | 0.52772 (12) | 0.0727 (9) | |
Cl8 | 0.34112 (11) | 0.60748 (13) | 0.47090 (12) | 0.0725 (9) | |
Cl9 | 0.03342 (11) | 0.60746 (15) | 0.39359 (13) | 0.0813 (10) | |
Cl10 | 0.01797 (10) | 0.44353 (12) | 0.42994 (12) | 0.0674 (8) | |
Cl11 | 0.09607 (10) | 0.32954 (13) | 0.39005 (11) | 0.0674 (8) | |
Cl12 | 0.19252 (11) | 0.52940 (12) | 0.26019 (10) | 0.0651 (8) | |
Cl13 | 0.14881 (11) | 0.37007 (14) | 0.28865 (10) | 0.0691 (8) | |
Cl14 | 0.28293 (10) | 0.40796 (12) | 0.31312 (9) | 0.0584 (7) | |
Cl15 | 0.34099 (11) | 0.44163 (14) | 0.43265 (11) | 0.0729 (8) | |
Cl16 | 0.14480 (14) | 0.65016 (15) | 0.33655 (12) | 0.0871 (11) | |
S1_1 | 0.1561 (9) | 0.6131 (9) | 0.4672 (12) | 0.052 (3) | 0.658 (9) |
O1_1 | 0.0759 (5) | 0.8191 (6) | 0.4557 (6) | 0.113 (5) | 0.658 (9) |
O2_1 | 0.0863 (8) | 0.7659 (9) | 0.5246 (7) | 0.118 (5) | 0.658 (9) |
N1_1 | 0.1252 (7) | 0.7406 (8) | 0.4156 (6) | 0.111 (6) | 0.658 (9) |
H1A_1 | 0.151161 | 0.719806 | 0.412019 | 0.166* | 0.658 (9) |
H1B_1 | 0.131609 | 0.780828 | 0.417792 | 0.166* | 0.658 (9) |
H1C_1 | 0.103787 | 0.733853 | 0.390538 | 0.166* | 0.658 (9) |
C1_1 | 0.1448 (12) | 0.6878 (13) | 0.4909 (10) | 0.070 (4) | 0.658 (9) |
H1D_1 | 0.136453 | 0.683168 | 0.522750 | 0.084* | 0.658 (9) |
H1E_1 | 0.172790 | 0.712814 | 0.492789 | 0.084* | 0.658 (9) |
C2_1 | 0.1065 (7) | 0.7191 (7) | 0.4607 (6) | 0.080 (4) | 0.658 (9) |
H2_1 | 0.081462 | 0.689175 | 0.451812 | 0.096* | 0.658 (9) |
C3_1 | 0.0861 (7) | 0.7744 (8) | 0.4811 (7) | 0.090 (4) | 0.658 (9) |
S1A_1 | 0.1520 (18) | 0.6071 (19) | 0.464 (2) | 0.059 (5) | 0.342 (9) |
O1A_1 | 0.0945 (11) | 0.8049 (13) | 0.5349 (12) | 0.105 (7) | 0.342 (9) |
O2A_1 | 0.1397 (11) | 0.7542 (13) | 0.5775 (12) | 0.101 (8) | 0.342 (9) |
N1A_1 | 0.0682 (12) | 0.7037 (16) | 0.4767 (13) | 0.103 (7) | 0.342 (9) |
H1AA_1 | 0.061418 | 0.664940 | 0.467933 | 0.154* | 0.342 (9) |
H1AB_1 | 0.071144 | 0.726452 | 0.451103 | 0.154* | 0.342 (9) |
H1AC_1 | 0.045293 | 0.718996 | 0.491569 | 0.154* | 0.342 (9) |
C1A_1 | 0.140 (2) | 0.685 (3) | 0.483 (2) | 0.070 (4) | 0.342 (9) |
H1BA_1 | 0.169334 | 0.700592 | 0.498029 | 0.084* | 0.342 (9) |
H1BB_1 | 0.132959 | 0.708072 | 0.453391 | 0.084* | 0.342 (9) |
C2A_1 | 0.1108 (13) | 0.7049 (16) | 0.5080 (15) | 0.080 (4) | 0.342 (9) |
H2A_1 | 0.107182 | 0.669949 | 0.529161 | 0.096* | 0.342 (9) |
C3A_1 | 0.1142 (19) | 0.759 (2) | 0.542 (2) | 0.089 (5) | 0.342 (9) |
S1_2 | 0.26016 (10) | 0.49555 (12) | 0.51876 (9) | 0.0543 (7) | |
O1_2 | 0.3397 (6) | 0.4979 (8) | 0.6846 (5) | 0.194 (7) | |
O2_2 | 0.3717 (6) | 0.4512 (8) | 0.6279 (5) | 0.207 (7) | |
N1_2 | 0.2702 (5) | 0.5443 (6) | 0.6317 (5) | 0.134 (5) | |
H1A_2 | 0.283616 | 0.579645 | 0.624647 | 0.202* | |
H1B_2 | 0.271827 | 0.540574 | 0.663135 | 0.202* | |
H1C_2 | 0.240393 | 0.544265 | 0.618745 | 0.202* | |
C1_2 | 0.3100 (4) | 0.4995 (7) | 0.5638 (4) | 0.087 (3) | |
H1AA_2 | 0.332332 | 0.467894 | 0.557937 | 0.104* | |
H1AB_2 | 0.325032 | 0.539330 | 0.562332 | 0.104* | |
C2_2 | 0.2956 (5) | 0.4905 (7) | 0.6119 (4) | 0.113 (4) | |
H2_2 | 0.274803 | 0.454690 | 0.610315 | 0.136* | |
C3_2 | 0.3374 (6) | 0.4757 (9) | 0.6452 (5) | 0.139 (5) | |
S1_3 | 0.13160 (9) | 0.43683 (12) | 0.49842 (10) | 0.0559 (8) | |
O1_3 | 0.0699 (3) | 0.3400 (3) | 0.6162 (3) | 0.064 (2) | |
O2_3 | 0.0193 (3) | 0.2967 (3) | 0.5619 (3) | 0.062 (2) | |
N1_3 | 0.0668 (3) | 0.3145 (4) | 0.4932 (3) | 0.060 (2) | |
H1A_3 | 0.052131 | 0.343936 | 0.475120 | 0.091* | |
H1B_3 | 0.046652 | 0.284637 | 0.497854 | 0.091* | |
H1C_3 | 0.089799 | 0.298864 | 0.478603 | 0.091* | |
C1_3 | 0.0914 (4) | 0.4085 (4) | 0.5362 (4) | 0.058 (3) | |
H1D_3 | 0.100998 | 0.423664 | 0.568113 | 0.069* | |
H1DE_3 | 0.060896 | 0.425945 | 0.525503 | 0.069* | |
C2_3 | 0.0863 (3) | 0.3404 (4) | 0.5387 (3) | 0.054 (3) | |
H2_3 | 0.117107 | 0.322164 | 0.548152 | 0.064* | |
C3_3 | 0.0555 (3) | 0.3246 (4) | 0.5750 (4) | 0.053 (3) | |
S1_4 | 0.24826 (10) | 0.55195 (11) | 0.38094 (10) | 0.0555 (8) | |
O1_4 | 0.3746 (4) | 0.5903 (4) | 0.2768 (4) | 0.099 (3) | |
O2_4 | 0.3076 (4) | 0.6387 (5) | 0.2617 (3) | 0.100 (3) | |
N1_4 | 0.3531 (4) | 0.5391 (5) | 0.3535 (3) | 0.086 (3) | |
H1A_4 | 0.365353 | 0.506414 | 0.340640 | 0.128* | |
H1B_4 | 0.342295 | 0.527912 | 0.380334 | 0.128* | |
H1C_4 | 0.375056 | 0.567934 | 0.360014 | 0.128* | |
C1_4 | 0.2815 (4) | 0.5998 (4) | 0.3464 (4) | 0.070 (4) | |
H1AA_4 | 0.260230 | 0.623059 | 0.323806 | 0.085* | |
H1AB_4 | 0.299331 | 0.629054 | 0.367322 | 0.085* | |
C2_4 | 0.3144 (4) | 0.5642 (5) | 0.3198 (4) | 0.076 (4) | |
H2_4 | 0.297116 | 0.529201 | 0.304379 | 0.091* | |
C3_4 | 0.3353 (5) | 0.5980 (6) | 0.2830 (5) | 0.085 (4) | |
S1_5 | 0.2212 (13) | 0.3822 (12) | 0.4101 (14) | 0.042 (3) | 0.549 (19) |
O1_5 | 0.3101 (6) | 0.2390 (8) | 0.3591 (7) | 0.065 (4) | 0.549 (19) |
O2_5 | 0.2538 (7) | 0.1796 (7) | 0.3275 (7) | 0.070 (4) | 0.549 (19) |
N1_5 | 0.1852 (7) | 0.2529 (8) | 0.3495 (9) | 0.070 (5) | 0.549 (19) |
H1A_5 | 0.179836 | 0.233180 | 0.375827 | 0.105* | 0.549 (19) |
H1B_5 | 0.181330 | 0.226863 | 0.324919 | 0.105* | 0.549 (19) |
H1C_5 | 0.165145 | 0.284184 | 0.343973 | 0.105* | 0.549 (19) |
C1_5 | 0.2459 (11) | 0.3084 (13) | 0.4011 (10) | 0.048 (4) | 0.549 (19) |
H1AA_5 | 0.279575 | 0.312745 | 0.406670 | 0.058* | 0.549 (19) |
H1AB_5 | 0.237115 | 0.281074 | 0.425576 | 0.058* | 0.549 (19) |
C2_5 | 0.2343 (7) | 0.2773 (8) | 0.3556 (7) | 0.053 (3) | 0.549 (19) |
H2_5 | 0.236155 | 0.308172 | 0.330686 | 0.063* | 0.549 (19) |
C3_5 | 0.2687 (7) | 0.2277 (8) | 0.3484 (9) | 0.056 (4) | 0.549 (19) |
S1A_5 | 0.2191 (17) | 0.3740 (15) | 0.4142 (18) | 0.047 (4) | 0.451 (19) |
O1A_5 | 0.2899 (9) | 0.2343 (11) | 0.3394 (8) | 0.062 (5) | 0.451 (19) |
O2A_5 | 0.2275 (9) | 0.1722 (9) | 0.3300 (8) | 0.067 (5) | 0.451 (19) |
N1A_5 | 0.1740 (8) | 0.2498 (11) | 0.3727 (9) | 0.065 (5) | 0.451 (19) |
H1A1_5 | 0.150234 | 0.250176 | 0.349289 | 0.097* | 0.451 (19) |
H1A2_5 | 0.167656 | 0.274871 | 0.395968 | 0.097* | 0.451 (19) |
H1A3_5 | 0.178272 | 0.211565 | 0.384006 | 0.097* | 0.451 (19) |
C1A_5 | 0.2514 (16) | 0.3002 (19) | 0.4055 (15) | 0.055 (4) | 0.451 (19) |
H1AC_5 | 0.282546 | 0.307891 | 0.397360 | 0.066* | 0.451 (19) |
H1AD_5 | 0.253385 | 0.273703 | 0.433267 | 0.066* | 0.451 (19) |
C2A_5 | 0.2129 (12) | 0.2691 (12) | 0.3560 (11) | 0.058 (4) | 0.451 (19) |
H2A_5 | 0.205748 | 0.299946 | 0.330870 | 0.070* | 0.451 (19) |
C3A_5 | 0.2450 (11) | 0.2183 (12) | 0.3405 (11) | 0.059 (4) | 0.451 (19) |
S1_6 | 0.11738 (19) | 0.49435 (19) | 0.36352 (19) | 0.0583 (11) | 0.826 (8) |
O1_6 | 0.0079 (5) | 0.5202 (8) | 0.2134 (5) | 0.140 (5) | 0.826 (8) |
O2_6 | 0.0236 (6) | 0.4271 (7) | 0.2359 (6) | 0.157 (6) | 0.826 (8) |
N1_6 | 0.0591 (6) | 0.5742 (6) | 0.2781 (6) | 0.118 (5) | 0.826 (8) |
H1A_6 | 0.028620 | 0.579676 | 0.279043 | 0.176* | 0.826 (8) |
H1B_6 | 0.067484 | 0.593466 | 0.252741 | 0.176* | 0.826 (8) |
H1C_6 | 0.075139 | 0.589663 | 0.304429 | 0.176* | 0.826 (8) |
C1_6 | 0.0642 (5) | 0.4796 (8) | 0.3219 (5) | 0.092 (3) | 0.826 (8) |
H1D_6 | 0.058696 | 0.435578 | 0.319164 | 0.110* | 0.826 (8) |
H1E_6 | 0.037551 | 0.498417 | 0.333876 | 0.110* | 0.826 (8) |
C2_6 | 0.0694 (6) | 0.5054 (7) | 0.2748 (5) | 0.109 (4) | 0.826 (8) |
H2_6 | 0.100328 | 0.497319 | 0.265367 | 0.131* | 0.826 (8) |
C3_6 | 0.0289 (7) | 0.4819 (6) | 0.2374 (7) | 0.125 (5) | 0.826 (8) |
O3_6 | 0.0965 (9) | 0.5789 (13) | 0.1979 (8) | 0.174 (11) | 0.63 (3) |
O4_6 | 0.1142 (9) | 0.4710 (12) | 0.1799 (9) | 0.126 (15) | 0.34 (2) |
H4A_6 | 0.104 (3) | 0.457 (2) | 0.2032 (15) | 0.189* | 0.34 (2) |
H4B_6 | 0.119 (4) | 0.5077 (14) | 0.186 (3) | 0.189* | 0.34 (2) |
S1A_6 | 0.1183 (9) | 0.4940 (7) | 0.3643 (9) | 0.076 (5) | 0.174 (8) |
O1A_6 | −0.0009 (18) | 0.566 (3) | 0.253 (2) | 0.131 (9) | 0.174 (8) |
O2A_6 | 0.0670 (19) | 0.557 (3) | 0.230 (2) | 0.131 (7) | 0.174 (8) |
N1A_6 | 0.039 (2) | 0.421 (2) | 0.298 (3) | 0.115 (9) | 0.174 (8) |
H1AA_6 | 0.046971 | 0.399268 | 0.273729 | 0.172* | 0.174 (8) |
H1AB_6 | 0.008531 | 0.416314 | 0.299682 | 0.172* | 0.174 (8) |
H1AC_6 | 0.055404 | 0.408946 | 0.324933 | 0.172* | 0.174 (8) |
C1A_6 | 0.1033 (14) | 0.491 (3) | 0.2993 (12) | 0.093 (4) | 0.174 (8) |
H1BA_6 | 0.115553 | 0.526535 | 0.284486 | 0.111* | 0.174 (8) |
H1BB_6 | 0.116165 | 0.453884 | 0.286595 | 0.111* | 0.174 (8) |
C2A_6 | 0.049 (2) | 0.490 (2) | 0.290 (2) | 0.108 (4) | 0.174 (8) |
H2A_6 | 0.040481 | 0.508481 | 0.318976 | 0.130* | 0.174 (8) |
C3A_6 | 0.0366 (16) | 0.543 (2) | 0.2528 (15) | 0.118 (5) | 0.174 (8) |
S1_7 | 0.36689 (8) | 0.38424 (10) | 0.00077 (8) | 0.0404 (6) | |
O1_7 | 0.4468 (2) | 0.4789 (3) | −0.1283 (3) | 0.0589 (19) | |
O2_7 | 0.4529 (3) | 0.5238 (3) | −0.0570 (3) | 0.071 (2) | |
N1_7 | 0.3819 (3) | 0.4029 (4) | −0.1109 (3) | 0.060 (2) | |
H1A_7 | 0.378061 | 0.421294 | −0.139249 | 0.091* | |
H1B_7 | 0.354802 | 0.386784 | −0.105029 | 0.091* | |
H1C_7 | 0.403111 | 0.373007 | −0.110793 | 0.091* | |
C1_7 | 0.4124 (3) | 0.4198 (4) | −0.0277 (3) | 0.043 (2) | |
H1AA_7 | 0.427358 | 0.451126 | −0.006499 | 0.051* | |
H1AB_7 | 0.435787 | 0.388758 | −0.031710 | 0.051* | |
C2_7 | 0.3979 (4) | 0.4484 (4) | −0.0740 (3) | 0.056 (3) | |
H2_7 | 0.371636 | 0.475948 | −0.070501 | 0.067* | |
C3_7 | 0.4356 (4) | 0.4859 (4) | −0.0895 (4) | 0.058 (3) | |
S1_8 | 0.23844 (8) | 0.32201 (10) | −0.01282 (9) | 0.0447 (6) | |
O1_8 | 0.1102 (4) | 0.2923 (6) | −0.1457 (4) | 0.126 (4) | |
O2_8 | 0.0919 (4) | 0.2791 (7) | −0.0744 (4) | 0.135 (5) | |
N1_8 | 0.2039 (4) | 0.2799 (7) | −0.1205 (4) | 0.113 (4) | |
H1A_8 | 0.195095 | 0.308718 | −0.142253 | 0.170* | |
H1B_8 | 0.202257 | 0.242869 | −0.134323 | 0.170* | |
H1C_8 | 0.233226 | 0.287100 | −0.107569 | 0.170* | |
C1_8 | 0.1848 (4) | 0.3330 (5) | −0.0509 (4) | 0.078 (4) | |
H1AA_8 | 0.159872 | 0.339170 | −0.031531 | 0.093* | |
H1AB_8 | 0.187185 | 0.370161 | −0.069566 | 0.093* | |
C2_8 | 0.1727 (4) | 0.2815 (6) | −0.0831 (4) | 0.084 (4) | |
H2_8 | 0.177643 | 0.243402 | −0.064519 | 0.101* | |
C3_8 | 0.1220 (4) | 0.2840 (8) | −0.1037 (5) | 0.097 (5) | |
S1_9 | 0.28393 (9) | 0.43517 (10) | 0.09544 (9) | 0.0456 (6) | |
O1_9 | 0.2567 (3) | 0.6072 (3) | 0.1752 (3) | 0.067 (2) | |
O2_9 | 0.1845 (3) | 0.6009 (3) | 0.1452 (3) | 0.066 (2) | |
N1_9 | 0.1864 (3) | 0.4857 (3) | 0.1237 (3) | 0.062 (3) | |
H1A_9 | 0.177384 | 0.501291 | 0.094865 | 0.093* | |
H1B_9 | 0.164774 | 0.493925 | 0.142642 | 0.093* | |
H1C_9 | 0.189821 | 0.444984 | 0.121499 | 0.093* | |
C1_9 | 0.2675 (4) | 0.5114 (4) | 0.1116 (3) | 0.050 (3) | |
H1D_9 | 0.295158 | 0.532541 | 0.126530 | 0.060* | |
H1DE_9 | 0.256105 | 0.533730 | 0.082830 | 0.060* | |
C2_9 | 0.2317 (3) | 0.5140 (4) | 0.1439 (3) | 0.053 (3) | |
H2_9 | 0.243468 | 0.491512 | 0.172971 | 0.064* | |
C3_9 | 0.2233 (4) | 0.5788 (4) | 0.1571 (4) | 0.057 (3) | |
S1_10 | 0.34156 (9) | 0.20907 (10) | 0.02913 (9) | 0.0453 (6) | |
O1_10 | 0.3877 (2) | 0.0336 (3) | −0.0650 (3) | 0.0577 (19) | |
O2_10 | 0.4188 (2) | 0.0312 (3) | 0.0089 (3) | 0.065 (2) | |
N1_10 | 0.3713 (3) | 0.1500 (3) | −0.0661 (3) | 0.056 (2) | |
H1A_10 | 0.392315 | 0.145372 | −0.086286 | 0.083* | |
H1B_10 | 0.365034 | 0.189931 | −0.063085 | 0.083* | |
H1C_10 | 0.345224 | 0.129913 | −0.077095 | 0.083* | |
C1_10 | 0.3564 (3) | 0.1313 (4) | 0.0164 (4) | 0.049 (3) | |
H1D_10 | 0.369984 | 0.111794 | 0.045775 | 0.059* | |
H1DE_10 | 0.327957 | 0.109160 | 0.005012 | 0.059* | |
C2_10 | 0.3901 (3) | 0.1250 (4) | −0.0198 (3) | 0.050 (2) | |
H2_10 | 0.419376 | 0.145957 | −0.008207 | 0.060* | |
C3_10 | 0.3996 (4) | 0.0576 (4) | −0.0274 (4) | 0.060 (3) | |
S1_11 | 0.38783 (9) | 0.32509 (11) | 0.13855 (9) | 0.0448 (6) | |
O1_11 | 0.5256 (3) | 0.3758 (6) | 0.2567 (3) | 0.105 (3) | |
O2_11 | 0.4636 (4) | 0.3444 (6) | 0.2834 (3) | 0.129 (4) | |
N1_11 | 0.4846 (3) | 0.4092 (4) | 0.1750 (3) | 0.065 (2) | |
H1A_11 | 0.508989 | 0.386110 | 0.169671 | 0.097* | |
H1B_11 | 0.494809 | 0.444097 | 0.189389 | 0.097* | |
H1C_11 | 0.467496 | 0.418043 | 0.147344 | 0.097* | |
C1_11 | 0.4369 (3) | 0.3176 (5) | 0.1838 (4) | 0.060 (3) | |
H1AA_11 | 0.427724 | 0.291727 | 0.208978 | 0.072* | |
H1AB_11 | 0.461595 | 0.296187 | 0.170304 | 0.072* | |
C2_11 | 0.4561 (3) | 0.3754 (5) | 0.2053 (3) | 0.064 (3) | |
H2_11 | 0.430147 | 0.401846 | 0.211697 | 0.077* | |
C3_11 | 0.4854 (4) | 0.3628 (6) | 0.2501 (3) | 0.079 (4) | |
S1_12 | 0.25882 (9) | 0.25913 (10) | 0.12410 (9) | 0.0461 (6) | |
O1_12 | 0.1909 (3) | 0.1233 (4) | 0.2376 (3) | 0.084 (3) | |
O2_12 | 0.1752 (3) | 0.2212 (4) | 0.2429 (3) | 0.087 (3) | |
N1_12 | 0.2607 (3) | 0.1363 (4) | 0.1905 (3) | 0.066 (3) | |
H1A_12 | 0.241493 | 0.111217 | 0.172395 | 0.099* | |
H1B_12 | 0.271226 | 0.117414 | 0.217684 | 0.099* | |
H1C_12 | 0.284796 | 0.146215 | 0.175143 | 0.099* | |
C1_12 | 0.2162 (3) | 0.2244 (4) | 0.1561 (3) | 0.053 (3) | |
H1AA_12 | 0.194705 | 0.256091 | 0.163770 | 0.064* | |
H1AB_12 | 0.198493 | 0.194725 | 0.135472 | 0.064* | |
C2_12 | 0.2355 (3) | 0.1927 (4) | 0.2007 (3) | 0.054 (3) | |
H2_12 | 0.257345 | 0.220635 | 0.219442 | 0.065* | |
C3_12 | 0.1972 (4) | 0.1767 (5) | 0.2292 (4) | 0.075 (4) | |
O1_13 | 0.4453 (3) | 0.3261 (4) | −0.1455 (3) | 0.075 (2) | |
H1A_13 | 0.4610 (11) | 0.302 (2) | −0.1292 (14) | 0.113* | |
H1B_13 | 0.4318 (11) | 0.310 (2) | −0.1691 (11) | 0.113* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.0695 (9) | 0.0469 (8) | 0.0612 (9) | 0.0022 (6) | 0.0228 (7) | 0.0054 (6) |
Cu2 | 0.0668 (10) | 0.0784 (10) | 0.0671 (10) | −0.0047 (8) | 0.0277 (7) | 0.0144 (8) |
Cu3 | 0.0886 (11) | 0.0427 (8) | 0.0688 (10) | 0.0137 (7) | 0.0043 (8) | −0.0085 (7) |
Cu4 | 0.0662 (8) | 0.0386 (7) | 0.0706 (9) | 0.0057 (6) | 0.0381 (7) | 0.0037 (6) |
Cu5 | 0.0663 (9) | 0.0384 (7) | 0.0702 (9) | −0.0073 (6) | 0.0271 (7) | −0.0109 (6) |
Cu6 | 0.0628 (9) | 0.0400 (7) | 0.0946 (11) | 0.0042 (6) | 0.0422 (8) | 0.0084 (7) |
Cu7 | 0.0564 (9) | 0.0954 (13) | 0.0946 (12) | 0.0039 (8) | 0.0363 (8) | 0.0186 (10) |
Cu8 | 0.0959 (13) | 0.0811 (12) | 0.1121 (15) | 0.0341 (10) | −0.0019 (11) | −0.0430 (11) |
Cu9 | 0.0705 (10) | 0.0455 (8) | 0.1142 (13) | 0.0015 (7) | 0.0377 (9) | 0.0014 (8) |
Cu10 | 0.0987 (11) | 0.0370 (7) | 0.0857 (11) | −0.0071 (7) | 0.0573 (9) | −0.0131 (7) |
Cu11 | 0.0792 (10) | 0.0467 (8) | 0.0690 (10) | −0.0138 (6) | 0.0373 (8) | −0.0074 (7) |
Cu12 | 0.0805 (10) | 0.0476 (8) | 0.0625 (9) | −0.0060 (7) | 0.0340 (7) | 0.0006 (6) |
Cu13 | 0.0888 (11) | 0.0962 (12) | 0.0579 (10) | 0.0041 (9) | 0.0378 (8) | 0.0132 (8) |
Cu14 | 0.0789 (10) | 0.0568 (9) | 0.0713 (10) | 0.0205 (7) | 0.0040 (8) | −0.0159 (7) |
Cu15 | 0.1385 (15) | 0.0323 (7) | 0.0943 (12) | −0.0080 (8) | 0.0829 (11) | −0.0085 (7) |
Cu16 | 0.0938 (11) | 0.0477 (8) | 0.0590 (9) | 0.0080 (7) | 0.0299 (8) | 0.0013 (6) |
Cl17 | 0.0777 (17) | 0.0387 (12) | 0.0531 (15) | 0.0059 (12) | 0.0316 (13) | −0.0027 (11) |
Cl18 | 0.094 (2) | 0.0466 (14) | 0.0667 (18) | −0.0101 (14) | 0.0416 (16) | −0.0090 (13) |
Cl19 | 0.0714 (17) | 0.0458 (13) | 0.0589 (16) | 0.0051 (12) | 0.0274 (13) | 0.0043 (12) |
Cl20 | 0.0591 (15) | 0.0337 (12) | 0.0680 (17) | 0.0063 (10) | 0.0297 (13) | 0.0058 (11) |
Cl21 | 0.0609 (16) | 0.0498 (14) | 0.0589 (16) | 0.0025 (12) | 0.0236 (13) | 0.0037 (12) |
Cl22 | 0.0670 (16) | 0.0292 (11) | 0.0604 (16) | 0.0047 (11) | 0.0278 (13) | 0.0054 (11) |
Cl23 | 0.0636 (16) | 0.0382 (12) | 0.0539 (15) | 0.0063 (11) | 0.0185 (12) | 0.0020 (11) |
Cl24 | 0.0442 (13) | 0.0399 (12) | 0.0617 (15) | 0.0011 (10) | 0.0193 (11) | −0.0059 (11) |
Cl25 | 0.0465 (14) | 0.0349 (11) | 0.0600 (15) | −0.0022 (9) | 0.0231 (11) | −0.0013 (10) |
Cl26 | 0.0774 (18) | 0.0352 (12) | 0.0620 (16) | −0.0057 (12) | 0.0242 (14) | −0.0025 (11) |
Cl27 | 0.0633 (17) | 0.0524 (15) | 0.081 (2) | 0.0136 (13) | 0.0367 (15) | 0.0168 (14) |
Cl28 | 0.087 (2) | 0.0369 (13) | 0.089 (2) | 0.0048 (13) | 0.0405 (17) | −0.0066 (13) |
Cl29 | 0.0744 (19) | 0.0572 (17) | 0.094 (2) | 0.0090 (14) | 0.0406 (17) | 0.0264 (16) |
Cl30 | 0.0598 (16) | 0.0381 (13) | 0.0799 (19) | −0.0079 (11) | 0.0280 (14) | −0.0121 (13) |
Cl31 | 0.0727 (17) | 0.0331 (12) | 0.0631 (17) | −0.0138 (11) | 0.0298 (14) | −0.0096 (11) |
Cl32 | 0.0692 (17) | 0.0268 (11) | 0.0597 (16) | −0.0071 (10) | 0.0311 (13) | −0.0057 (10) |
Cu17 | 0.0797 (9) | 0.0432 (7) | 0.0547 (8) | 0.0008 (6) | 0.0280 (7) | −0.0016 (6) |
Cu18 | 0.0648 (9) | 0.0380 (7) | 0.0666 (9) | 0.0070 (6) | 0.0212 (7) | −0.0037 (6) |
Cu19 | 0.0596 (8) | 0.0526 (8) | 0.0557 (8) | −0.0054 (6) | 0.0251 (6) | 0.0032 (6) |
Cu20 | 0.0690 (8) | 0.0270 (6) | 0.0577 (8) | 0.0020 (5) | 0.0327 (6) | 0.0005 (5) |
Cu21 | 0.0868 (10) | 0.0319 (7) | 0.0704 (9) | 0.0149 (6) | 0.0484 (8) | 0.0098 (6) |
Cu22 | 0.0513 (7) | 0.0387 (7) | 0.0482 (7) | −0.0001 (5) | 0.0196 (6) | 0.0019 (5) |
Cu23 | 0.0639 (9) | 0.0450 (7) | 0.0707 (9) | 0.0076 (6) | 0.0214 (7) | −0.0111 (6) |
Cu24 | 0.0809 (11) | 0.0362 (7) | 0.0980 (12) | 0.0146 (7) | 0.0008 (9) | −0.0216 (7) |
Cu25 | 0.0714 (9) | 0.0493 (8) | 0.0604 (9) | −0.0164 (7) | 0.0228 (7) | 0.0064 (6) |
Cu26 | 0.0529 (8) | 0.0410 (7) | 0.0692 (9) | 0.0003 (6) | 0.0230 (6) | −0.0047 (6) |
Cu27 | 0.0649 (8) | 0.0309 (6) | 0.0664 (9) | 0.0079 (5) | 0.0196 (7) | −0.0045 (6) |
Cu28 | 0.0643 (9) | 0.0385 (7) | 0.0673 (9) | 0.0042 (6) | 0.0313 (7) | 0.0044 (6) |
Cu29 | 0.0535 (9) | 0.0941 (12) | 0.0710 (10) | −0.0127 (8) | 0.0128 (7) | 0.0350 (9) |
Cu30 | 0.0597 (8) | 0.0277 (6) | 0.0773 (9) | −0.0017 (5) | 0.0358 (7) | −0.0006 (6) |
Cu31 | 0.0714 (9) | 0.0310 (7) | 0.0737 (9) | −0.0083 (6) | 0.0424 (7) | −0.0090 (6) |
Cu32 | 0.0748 (9) | 0.0384 (7) | 0.0691 (9) | −0.0047 (6) | 0.0367 (7) | −0.0057 (6) |
Cl1 | 0.157 (3) | 0.0459 (16) | 0.0664 (19) | 0.0100 (18) | 0.044 (2) | 0.0021 (14) |
Cl2 | 0.0529 (14) | 0.0330 (12) | 0.0703 (17) | 0.0034 (10) | 0.0246 (13) | 0.0023 (11) |
Cl3 | 0.0546 (16) | 0.0535 (16) | 0.096 (2) | 0.0047 (12) | 0.0133 (15) | 0.0251 (15) |
Cl4 | 0.105 (2) | 0.0479 (15) | 0.0650 (18) | −0.0293 (15) | 0.0416 (17) | −0.0163 (13) |
Cl5 | 0.099 (2) | 0.0708 (19) | 0.0665 (19) | −0.0157 (17) | 0.0264 (17) | −0.0030 (16) |
Cl6 | 0.087 (2) | 0.0333 (12) | 0.0648 (17) | −0.0048 (12) | 0.0320 (15) | −0.0064 (12) |
Cl7 | 0.0625 (18) | 0.0525 (16) | 0.111 (3) | −0.0026 (13) | 0.0429 (17) | −0.0128 (16) |
Cl8 | 0.076 (2) | 0.0488 (16) | 0.099 (2) | −0.0061 (14) | 0.0352 (17) | −0.0013 (15) |
Cl9 | 0.076 (2) | 0.0588 (18) | 0.114 (3) | 0.0073 (15) | 0.0324 (19) | 0.0191 (17) |
Cl10 | 0.0578 (16) | 0.0471 (15) | 0.105 (2) | −0.0066 (12) | 0.0384 (16) | −0.0053 (15) |
Cl11 | 0.0685 (19) | 0.0560 (16) | 0.079 (2) | −0.0113 (14) | 0.0156 (16) | 0.0024 (14) |
Cl12 | 0.100 (2) | 0.0477 (14) | 0.0542 (16) | 0.0138 (14) | 0.0366 (15) | 0.0073 (12) |
Cl13 | 0.090 (2) | 0.0618 (17) | 0.0603 (17) | −0.0062 (15) | 0.0264 (15) | −0.0095 (14) |
Cl14 | 0.0828 (19) | 0.0454 (13) | 0.0542 (15) | 0.0034 (12) | 0.0363 (14) | −0.0042 (11) |
Cl15 | 0.077 (2) | 0.0669 (18) | 0.080 (2) | 0.0005 (15) | 0.0287 (16) | 0.0111 (16) |
Cl16 | 0.132 (3) | 0.0600 (19) | 0.070 (2) | 0.0096 (19) | 0.014 (2) | 0.0117 (16) |
S1_1 | 0.066 (5) | 0.026 (4) | 0.073 (5) | −0.008 (3) | 0.039 (4) | −0.008 (3) |
O1_1 | 0.106 (11) | 0.058 (8) | 0.170 (13) | 0.028 (8) | −0.003 (10) | −0.017 (8) |
O2_1 | 0.147 (11) | 0.083 (9) | 0.129 (9) | 0.013 (10) | 0.042 (10) | −0.026 (9) |
N1_1 | 0.152 (15) | 0.086 (12) | 0.099 (11) | 0.053 (11) | 0.036 (10) | −0.006 (9) |
C1_1 | 0.084 (7) | 0.042 (6) | 0.090 (8) | 0.003 (6) | 0.034 (6) | −0.014 (6) |
C2_1 | 0.089 (8) | 0.050 (6) | 0.104 (8) | 0.014 (6) | 0.026 (7) | −0.022 (6) |
C3_1 | 0.097 (8) | 0.055 (6) | 0.119 (8) | 0.017 (6) | 0.026 (7) | −0.031 (7) |
S1A_1 | 0.071 (8) | 0.036 (8) | 0.075 (7) | 0.005 (8) | 0.032 (7) | −0.006 (8) |
O1A_1 | 0.124 (14) | 0.059 (11) | 0.137 (15) | 0.017 (11) | 0.034 (13) | −0.039 (11) |
O2A_1 | 0.111 (17) | 0.069 (15) | 0.123 (15) | −0.002 (13) | 0.018 (12) | −0.021 (13) |
N1A_1 | 0.107 (11) | 0.072 (12) | 0.127 (14) | 0.008 (12) | 0.006 (11) | −0.018 (12) |
C1A_1 | 0.085 (7) | 0.040 (7) | 0.089 (8) | 0.003 (7) | 0.030 (7) | −0.015 (7) |
C2A_1 | 0.089 (8) | 0.050 (7) | 0.105 (8) | 0.014 (7) | 0.028 (7) | −0.024 (7) |
C3A_1 | 0.097 (11) | 0.060 (8) | 0.114 (10) | 0.014 (9) | 0.028 (9) | −0.031 (8) |
S1_2 | 0.0725 (18) | 0.0388 (13) | 0.0534 (16) | −0.0094 (12) | 0.0153 (14) | 0.0002 (12) |
O1_2 | 0.244 (16) | 0.191 (14) | 0.131 (10) | 0.066 (12) | −0.030 (11) | −0.056 (10) |
O2_2 | 0.272 (16) | 0.206 (15) | 0.129 (11) | 0.112 (13) | −0.026 (11) | −0.051 (11) |
N1_2 | 0.154 (12) | 0.099 (10) | 0.150 (12) | 0.013 (9) | 0.018 (10) | −0.018 (9) |
C1_2 | 0.106 (8) | 0.069 (7) | 0.082 (7) | −0.001 (6) | −0.001 (6) | 0.000 (6) |
C2_2 | 0.157 (10) | 0.088 (8) | 0.088 (7) | 0.021 (7) | −0.009 (7) | −0.002 (7) |
C3_2 | 0.187 (12) | 0.119 (10) | 0.097 (9) | 0.049 (9) | −0.040 (9) | −0.019 (8) |
S1_3 | 0.0564 (16) | 0.0403 (14) | 0.0796 (19) | −0.0027 (11) | 0.0417 (15) | −0.0025 (13) |
O1_3 | 0.069 (5) | 0.059 (5) | 0.069 (5) | −0.006 (4) | 0.028 (4) | 0.005 (4) |
O2_3 | 0.074 (5) | 0.047 (4) | 0.073 (5) | −0.013 (4) | 0.037 (4) | 0.007 (4) |
N1_3 | 0.060 (5) | 0.036 (4) | 0.093 (7) | −0.008 (4) | 0.037 (5) | −0.010 (4) |
C1_3 | 0.056 (6) | 0.051 (6) | 0.075 (7) | 0.003 (5) | 0.043 (6) | 0.002 (5) |
C2_3 | 0.060 (6) | 0.029 (5) | 0.080 (8) | −0.002 (4) | 0.038 (6) | −0.005 (5) |
C3_3 | 0.045 (6) | 0.041 (6) | 0.082 (9) | 0.003 (5) | 0.034 (6) | 0.008 (5) |
S1_4 | 0.085 (2) | 0.0317 (13) | 0.0572 (16) | −0.0029 (12) | 0.0379 (15) | −0.0028 (11) |
O1_4 | 0.134 (9) | 0.056 (5) | 0.121 (8) | −0.012 (5) | 0.074 (7) | 0.008 (5) |
O2_4 | 0.142 (9) | 0.088 (7) | 0.074 (6) | −0.012 (7) | 0.033 (6) | 0.016 (5) |
N1_4 | 0.104 (8) | 0.084 (8) | 0.078 (7) | −0.006 (6) | 0.048 (7) | 0.018 (6) |
C1_4 | 0.114 (10) | 0.037 (6) | 0.070 (8) | −0.016 (6) | 0.048 (7) | 0.000 (5) |
C2_4 | 0.102 (10) | 0.047 (6) | 0.088 (9) | −0.008 (6) | 0.048 (8) | 0.003 (6) |
C3_4 | 0.105 (11) | 0.073 (9) | 0.090 (10) | −0.009 (8) | 0.058 (9) | 0.017 (8) |
S1_5 | 0.053 (4) | 0.023 (6) | 0.056 (7) | −0.001 (4) | 0.027 (4) | 0.005 (5) |
O1_5 | 0.081 (9) | 0.044 (7) | 0.074 (11) | 0.009 (7) | 0.027 (8) | −0.002 (8) |
O2_5 | 0.095 (12) | 0.046 (7) | 0.073 (9) | 0.009 (8) | 0.023 (9) | −0.019 (6) |
N1_5 | 0.077 (9) | 0.043 (8) | 0.093 (12) | −0.009 (8) | 0.026 (9) | −0.019 (9) |
C1_5 | 0.067 (7) | 0.020 (7) | 0.064 (7) | 0.008 (6) | 0.031 (6) | 0.000 (6) |
C2_5 | 0.072 (7) | 0.029 (6) | 0.063 (6) | 0.007 (6) | 0.032 (6) | 0.000 (5) |
C3_5 | 0.081 (9) | 0.034 (6) | 0.059 (7) | 0.013 (7) | 0.028 (8) | −0.006 (6) |
S1A_5 | 0.064 (6) | 0.025 (7) | 0.059 (7) | 0.004 (6) | 0.031 (5) | 0.006 (6) |
O1A_5 | 0.077 (11) | 0.055 (9) | 0.058 (11) | 0.011 (8) | 0.025 (9) | −0.003 (9) |
O2A_5 | 0.101 (13) | 0.045 (7) | 0.062 (9) | 0.005 (8) | 0.033 (11) | −0.016 (7) |
N1A_5 | 0.084 (10) | 0.059 (10) | 0.059 (12) | 0.001 (8) | 0.039 (9) | −0.022 (9) |
C1A_5 | 0.076 (8) | 0.029 (8) | 0.067 (7) | 0.006 (7) | 0.033 (7) | −0.003 (7) |
C2A_5 | 0.079 (8) | 0.034 (6) | 0.067 (7) | 0.011 (6) | 0.031 (7) | −0.002 (6) |
C3A_5 | 0.081 (9) | 0.035 (6) | 0.065 (7) | 0.010 (7) | 0.030 (7) | −0.004 (6) |
S1_6 | 0.069 (2) | 0.045 (2) | 0.065 (2) | 0.0061 (19) | 0.019 (2) | 0.001 (2) |
O1_6 | 0.136 (10) | 0.172 (11) | 0.101 (9) | 0.010 (9) | −0.027 (8) | −0.019 (8) |
O2_6 | 0.150 (12) | 0.146 (10) | 0.161 (12) | −0.003 (10) | −0.035 (10) | −0.035 (10) |
N1_6 | 0.125 (10) | 0.112 (9) | 0.110 (10) | −0.003 (8) | −0.007 (9) | −0.007 (8) |
C1_6 | 0.098 (7) | 0.086 (7) | 0.088 (6) | 0.010 (6) | 0.000 (6) | −0.012 (6) |
C2_6 | 0.113 (8) | 0.112 (7) | 0.097 (7) | 0.001 (7) | −0.007 (6) | −0.007 (7) |
C3_6 | 0.127 (9) | 0.136 (8) | 0.105 (8) | −0.001 (8) | −0.013 (7) | −0.015 (8) |
O3_6 | 0.17 (2) | 0.19 (2) | 0.155 (19) | −0.008 (16) | 0.015 (15) | 0.008 (16) |
O4_6 | 0.077 (18) | 0.18 (3) | 0.13 (2) | 0.046 (17) | 0.046 (16) | 0.041 (19) |
S1A_6 | 0.085 (9) | 0.067 (9) | 0.077 (9) | 0.007 (9) | 0.009 (9) | −0.003 (9) |
O1A_6 | 0.127 (14) | 0.144 (17) | 0.117 (17) | 0.011 (14) | −0.008 (14) | −0.016 (16) |
O2A_6 | 0.137 (13) | 0.150 (14) | 0.102 (14) | −0.007 (13) | −0.003 (12) | 0.007 (12) |
N1A_6 | 0.112 (17) | 0.114 (13) | 0.114 (17) | −0.004 (14) | −0.002 (17) | −0.005 (16) |
C1A_6 | 0.102 (8) | 0.086 (8) | 0.088 (8) | 0.004 (7) | 0.002 (7) | −0.007 (8) |
C2A_6 | 0.113 (8) | 0.110 (8) | 0.098 (8) | 0.001 (8) | −0.007 (8) | −0.012 (8) |
C3A_6 | 0.120 (9) | 0.125 (9) | 0.102 (9) | 0.001 (9) | −0.010 (8) | −0.007 (8) |
S1_7 | 0.0493 (14) | 0.0293 (11) | 0.0467 (14) | 0.0008 (9) | 0.0215 (11) | 0.0035 (10) |
O1_7 | 0.066 (5) | 0.049 (4) | 0.065 (5) | 0.000 (3) | 0.020 (4) | 0.012 (4) |
O2_7 | 0.085 (6) | 0.051 (5) | 0.084 (6) | −0.011 (4) | 0.037 (5) | −0.004 (4) |
N1_7 | 0.070 (6) | 0.063 (6) | 0.051 (5) | −0.001 (5) | 0.020 (5) | −0.001 (4) |
C1_7 | 0.054 (6) | 0.033 (5) | 0.043 (5) | 0.009 (4) | 0.015 (4) | 0.000 (4) |
C2_7 | 0.080 (7) | 0.032 (5) | 0.063 (7) | 0.001 (5) | 0.036 (6) | 0.000 (5) |
C3_7 | 0.062 (7) | 0.045 (6) | 0.072 (8) | 0.002 (5) | 0.032 (6) | 0.006 (6) |
S1_8 | 0.0515 (15) | 0.0308 (12) | 0.0546 (16) | 0.0010 (10) | 0.0180 (12) | 0.0011 (10) |
O1_8 | 0.127 (9) | 0.165 (12) | 0.091 (8) | 0.001 (8) | 0.031 (7) | −0.010 (8) |
O2_8 | 0.099 (8) | 0.173 (13) | 0.142 (10) | −0.001 (8) | 0.054 (8) | −0.009 (9) |
N1_8 | 0.096 (9) | 0.126 (12) | 0.121 (11) | 0.001 (8) | 0.027 (8) | −0.040 (9) |
C1_8 | 0.093 (9) | 0.066 (8) | 0.073 (9) | −0.033 (7) | 0.010 (7) | −0.001 (7) |
C2_8 | 0.104 (11) | 0.075 (9) | 0.074 (9) | 0.014 (8) | 0.011 (8) | 0.003 (7) |
C3_8 | 0.083 (11) | 0.119 (13) | 0.091 (11) | 0.004 (9) | 0.016 (9) | −0.016 (10) |
S1_9 | 0.0616 (16) | 0.0257 (11) | 0.0558 (15) | 0.0067 (10) | 0.0314 (13) | 0.0023 (10) |
O1_9 | 0.102 (6) | 0.042 (4) | 0.062 (5) | 0.003 (4) | 0.028 (5) | −0.010 (4) |
O2_9 | 0.105 (6) | 0.034 (4) | 0.066 (5) | 0.017 (4) | 0.041 (5) | 0.002 (3) |
N1_9 | 0.081 (7) | 0.034 (4) | 0.079 (7) | 0.022 (4) | 0.038 (5) | 0.007 (4) |
C1_9 | 0.079 (7) | 0.023 (4) | 0.055 (6) | 0.014 (4) | 0.033 (5) | −0.001 (4) |
C2_9 | 0.080 (8) | 0.030 (5) | 0.055 (6) | 0.012 (5) | 0.029 (6) | 0.013 (4) |
C3_9 | 0.092 (9) | 0.028 (5) | 0.057 (7) | 0.014 (6) | 0.035 (7) | −0.003 (5) |
S1_10 | 0.0616 (16) | 0.0238 (11) | 0.0561 (15) | −0.0028 (10) | 0.0292 (13) | −0.0019 (10) |
O1_10 | 0.067 (5) | 0.040 (4) | 0.073 (5) | 0.003 (3) | 0.033 (4) | −0.007 (4) |
O2_10 | 0.061 (5) | 0.049 (4) | 0.088 (6) | 0.007 (3) | 0.026 (4) | 0.009 (4) |
N1_10 | 0.076 (6) | 0.037 (4) | 0.060 (6) | 0.007 (4) | 0.034 (5) | −0.004 (4) |
C1_10 | 0.065 (6) | 0.031 (5) | 0.059 (6) | −0.001 (4) | 0.034 (5) | −0.005 (4) |
C2_10 | 0.055 (6) | 0.041 (5) | 0.056 (6) | −0.003 (4) | 0.021 (5) | −0.001 (5) |
C3_10 | 0.070 (8) | 0.045 (6) | 0.073 (8) | 0.001 (5) | 0.045 (7) | −0.001 (6) |
S1_11 | 0.0534 (15) | 0.0369 (12) | 0.0473 (15) | 0.0039 (10) | 0.0182 (12) | 0.0020 (10) |
O1_11 | 0.070 (6) | 0.159 (10) | 0.081 (7) | 0.019 (7) | −0.015 (5) | 0.000 (7) |
O2_11 | 0.166 (11) | 0.161 (11) | 0.071 (7) | −0.008 (9) | 0.053 (7) | 0.008 (7) |
N1_11 | 0.066 (6) | 0.069 (6) | 0.060 (6) | −0.009 (5) | 0.010 (5) | −0.002 (5) |
C1_11 | 0.066 (7) | 0.055 (6) | 0.063 (7) | 0.001 (5) | 0.024 (6) | 0.001 (5) |
C2_11 | 0.055 (7) | 0.092 (9) | 0.047 (6) | 0.001 (6) | 0.016 (5) | −0.005 (6) |
C3_11 | 0.105 (11) | 0.090 (10) | 0.044 (7) | 0.003 (8) | 0.019 (7) | −0.001 (7) |
S1_12 | 0.0602 (16) | 0.0288 (12) | 0.0551 (16) | −0.0066 (10) | 0.0300 (13) | −0.0017 (10) |
O1_12 | 0.118 (7) | 0.061 (5) | 0.083 (6) | −0.042 (5) | 0.056 (5) | −0.008 (4) |
O2_12 | 0.103 (7) | 0.074 (6) | 0.095 (7) | 0.014 (5) | 0.058 (6) | 0.030 (5) |
N1_12 | 0.086 (7) | 0.056 (5) | 0.062 (6) | 0.010 (5) | 0.038 (5) | 0.010 (5) |
C1_12 | 0.074 (7) | 0.040 (5) | 0.054 (6) | 0.002 (5) | 0.042 (6) | −0.004 (5) |
C2_12 | 0.069 (7) | 0.034 (5) | 0.067 (7) | 0.001 (5) | 0.034 (6) | 0.002 (5) |
C3_12 | 0.083 (9) | 0.074 (9) | 0.074 (9) | −0.003 (7) | 0.039 (7) | 0.013 (7) |
O1_13 | 0.091 (6) | 0.064 (5) | 0.069 (5) | −0.004 (4) | 0.007 (5) | −0.009 (4) |
Geometric parameters (Å, º) top
Cu1—Cl3 | 2.244 (3) | N1_1—H1B_1 | 0.9100 |
Cu1—Cl1 | 2.320 (3) | N1_1—H1C_1 | 0.9100 |
Cu1—Cl2 | 2.355 (3) | C1_1—C2_1 | 1.503 (19) |
Cu1—Cl6i | 2.572 (3) | C1_1—H1D_1 | 0.9900 |
Cu1—Cu4 | 2.900 (2) | C1_1—H1E_1 | 0.9900 |
Cu1—Cu2 | 3.048 (2) | C2_1—C3_1 | 1.518 (16) |
Cu2—S1_2 | 2.243 (3) | C2_1—H2_1 | 1.0000 |
Cu2—S1_3 | 2.267 (3) | S1A_1—C1A_1 | 1.86 (5) |
Cu2—Cl1 | 2.283 (3) | O1A_1—C3A_1 | 1.17 (6) |
Cu2—Cu4 | 2.734 (2) | O2A_1—C3A_1 | 1.20 (6) |
Cu2—Cu3 | 2.982 (2) | N1A_1—C2A_1 | 1.45 (5) |
Cu2—Cu6 | 3.018 (2) | N1A_1—H1AA_1 | 0.9100 |
Cu3—S1_2 | 2.253 (3) | N1A_1—H1AB_1 | 0.9100 |
Cu3—S1_5 | 2.26 (4) | N1A_1—H1AC_1 | 0.9100 |
Cu3—S1A_5 | 2.28 (5) | C1A_1—C2A_1 | 1.26 (7) |
Cu3—Cl3 | 2.299 (3) | C1A_1—H1BA_1 | 0.9900 |
Cu3—Cl15 | 2.673 (3) | C1A_1—H1BB_1 | 0.9900 |
Cu3—Cu12 | 2.890 (2) | C2A_1—C3A_1 | 1.54 (6) |
Cu3—Cu15 | 2.914 (2) | C2A_1—H2A_1 | 1.0000 |
Cu3—Cu4 | 2.915 (2) | S1_2—C1_2 | 1.835 (11) |
Cu4—S1A_5 | 2.14 (4) | O1_2—C3_2 | 1.235 (15) |
Cu4—S1_3 | 2.223 (3) | O2_2—C3_2 | 1.302 (16) |
Cu4—S1_5 | 2.30 (3) | N1_2—C2_2 | 1.553 (15) |
Cu4—Cl2 | 2.318 (3) | N1_2—H1A_2 | 0.9100 |
Cu4—Cu7 | 2.976 (2) | N1_2—H1B_2 | 0.9100 |
Cu5—S1_1 | 2.21 (3) | N1_2—H1C_2 | 0.9100 |
Cu5—S1_2 | 2.232 (3) | C1_2—C2_2 | 1.520 (15) |
Cu5—Cl4 | 2.288 (3) | C1_2—H1AA_2 | 0.9900 |
Cu5—S1A_1 | 2.31 (6) | C1_2—H1AB_2 | 0.9900 |
Cu5—Cu6 | 2.7449 (19) | C2_2—C3_2 | 1.499 (16) |
Cu5—Cu12 | 2.7721 (18) | C2_2—H2_2 | 1.0000 |
Cu5—Cu10 | 2.830 (2) | S1_3—C1_3 | 1.824 (8) |
Cu5—Cu11 | 2.8889 (18) | O1_3—C3_3 | 1.260 (11) |
Cu6—S1A_1 | 2.21 (6) | O2_3—C3_3 | 1.248 (11) |
Cu6—S1_1 | 2.29 (3) | N1_3—C2_3 | 1.482 (11) |
Cu6—S1_3 | 2.298 (3) | N1_3—H1A_3 | 0.9100 |
Cu6—Cl7 | 2.363 (3) | N1_3—H1B_3 | 0.9100 |
Cu6—Cl5 | 2.435 (4) | N1_3—H1C_3 | 0.9100 |
Cu7—S1_3 | 2.230 (4) | C1_3—C2_3 | 1.517 (11) |
Cu7—S1A_6 | 2.234 (17) | C1_3—H1D_3 | 0.9900 |
Cu7—S1_6 | 2.246 (5) | C1_3—H1DE_3 | 0.9900 |
Cu7—Cl10 | 2.328 (3) | C2_3—C3_3 | 1.513 (11) |
Cu7—Cu14 | 2.855 (2) | C2_3—H2_3 | 1.0000 |
Cu7—Cu8 | 2.916 (3) | S1_4—C1_4 | 1.826 (9) |
Cu8—S1A_1 | 2.10 (6) | O1_4—C3_4 | 1.208 (12) |
Cu8—S1A_6 | 2.248 (18) | O2_4—C3_4 | 1.314 (13) |
Cu8—S1_6 | 2.249 (5) | N1_4—C2_4 | 1.509 (13) |
Cu8—Cl9 | 2.255 (4) | N1_4—H1A_4 | 0.9100 |
Cu8—S1_1 | 2.27 (3) | N1_4—H1B_4 | 0.9100 |
Cu8—Cu9 | 3.052 (3) | N1_4—H1C_4 | 0.9100 |
Cu9—Cl7 | 2.269 (4) | C1_4—C2_4 | 1.531 (13) |
Cu9—Cl10 | 2.292 (3) | C1_4—H1AA_4 | 0.9900 |
Cu9—Cl9 | 2.369 (4) | C1_4—H1AB_4 | 0.9900 |
Cu9—Cl7ii | 2.576 (3) | C2_4—C3_4 | 1.496 (13) |
Cu10—S1_1 | 2.23 (3) | C2_4—H2_4 | 1.0000 |
Cu10—S1_4 | 2.236 (3) | S1_5—C1_5 | 1.819 (19) |
Cu10—S1A_1 | 2.27 (6) | O1_5—C3_5 | 1.245 (17) |
Cu10—Cl6 | 2.338 (3) | O2_5—C3_5 | 1.273 (17) |
Cu10—Cu12 | 2.906 (2) | N1_5—C2_5 | 1.535 (17) |
Cu10—Cu13 | 3.020 (2) | N1_5—H1A_5 | 0.9100 |
Cu10—Cu11 | 3.036 (2) | N1_5—H1B_5 | 0.9100 |
Cu11—Cl4 | 2.264 (3) | N1_5—H1C_5 | 0.9100 |
Cu11—Cl8 | 2.308 (3) | C1_5—C2_5 | 1.486 (19) |
Cu11—Cl6 | 2.344 (3) | C1_5—H1AA_5 | 0.9900 |
Cu11—Cl2iii | 2.593 (3) | C1_5—H1AB_5 | 0.9900 |
Cu11—Cu12 | 3.0223 (19) | C2_5—C3_5 | 1.525 (17) |
Cu12—S1_4 | 2.251 (3) | C2_5—H2_5 | 1.0000 |
Cu12—S1_2 | 2.263 (3) | S1A_5—C1A_5 | 1.92 (3) |
Cu12—Cl8 | 2.297 (3) | O1A_5—C3A_5 | 1.37 (3) |
Cu12—Cu15 | 3.009 (2) | O2A_5—C3A_5 | 1.16 (3) |
Cu13—S1A_6 | 2.228 (18) | N1A_5—C2A_5 | 1.37 (4) |
Cu13—S1_6 | 2.237 (5) | N1A_5—H1A1_5 | 0.9100 |
Cu13—S1_4 | 2.293 (4) | N1A_5—H1A2_5 | 0.9100 |
Cu13—Cl12 | 2.300 (3) | N1A_5—H1A3_5 | 0.9100 |
Cu13—C1A_6 | 2.54 (4) | C1A_5—C2A_5 | 1.84 (5) |
Cu13—Cu14 | 2.966 (2) | C1A_5—H1AC_5 | 0.9900 |
Cu13—Cu15 | 2.981 (3) | C1A_5—H1AD_5 | 0.9900 |
Cu13—Cu16 | 3.048 (2) | C2A_5—C3A_5 | 1.57 (3) |
Cu14—S1_5 | 2.22 (4) | C2A_5—H2A_5 | 1.0000 |
Cu14—S1A_6 | 2.255 (18) | S1_6—C1_6 | 1.878 (14) |
Cu14—S1_6 | 2.274 (4) | O1_6—C3_6 | 1.214 (11) |
Cu14—S1A_5 | 2.29 (5) | O2_6—C3_6 | 1.222 (11) |
Cu14—Cl13 | 2.303 (3) | N1_6—C2_6 | 1.558 (16) |
Cu14—Cl11 | 2.682 (3) | N1_6—H1A_6 | 0.9100 |
Cu14—Cu15 | 3.032 (2) | N1_6—H1B_6 | 0.9100 |
Cu15—S1_5 | 2.15 (3) | N1_6—H1C_6 | 0.9100 |
Cu15—S1_4 | 2.233 (3) | C1_6—C2_6 | 1.502 (17) |
Cu15—Cl14 | 2.310 (3) | C1_6—H1D_6 | 0.9900 |
Cu15—S1A_5 | 2.37 (4) | C1_6—H1E_6 | 0.9900 |
Cu16—Cl13 | 2.284 (3) | C2_6—C3_6 | 1.594 (16) |
Cu16—Cl12 | 2.289 (3) | C2_6—H2_6 | 1.0000 |
Cu16—Cl14 | 2.341 (3) | O4_6—H4A_6 | 0.8401 (15) |
Cu16—Cl17 | 2.604 (3) | O4_6—H4B_6 | 0.8400 (17) |
Cl17—Cu20 | 2.293 (2) | S1A_6—C1A_6 | 1.877 (19) |
Cl17—Cu17 | 2.358 (3) | O1A_6—C3A_6 | 1.211 (14) |
Cl18—Cu18 | 2.292 (3) | O2A_6—C3A_6 | 1.214 (14) |
Cl18—Cu17 | 2.312 (3) | N1A_6—C2A_6 | 1.57 (2) |
Cl19—Cu19 | 2.284 (3) | N1A_6—H1AA_6 | 0.9100 |
Cl19—Cu17 | 2.300 (3) | N1A_6—H1AB_6 | 0.9100 |
Cl20—Cu28 | 2.277 (3) | N1A_6—H1AC_6 | 0.9100 |
Cl20—Cu27 | 2.298 (3) | C1A_6—C2A_6 | 1.59 (7) |
Cl21—Cu21 | 2.524 (3) | C1A_6—H1BA_6 | 0.9900 |
Cl21—Cu18 | 2.767 (3) | C1A_6—H1BB_6 | 0.9900 |
Cl22—Cu28 | 2.295 (3) | C2A_6—C3A_6 | 1.61 (2) |
Cl22—Cu21 | 2.363 (3) | C2A_6—H2A_6 | 1.0000 |
Cl22—Cu32iv | 2.505 (3) | S1_7—C1_7 | 1.840 (9) |
Cl23—Cu29 | 2.286 (3) | O1_7—C3_7 | 1.222 (10) |
Cl23—Cu28 | 2.347 (3) | O2_7—C3_7 | 1.312 (11) |
Cl24—Cu26 | 2.279 (3) | N1_7—C2_7 | 1.499 (11) |
Cl24—Cu22 | 2.286 (2) | N1_7—H1A_7 | 0.9100 |
Cl25—Cu30 | 2.312 (2) | N1_7—H1B_7 | 0.9100 |
Cl25—Cu26 | 2.356 (3) | N1_7—H1C_7 | 0.9100 |
Cl25—Cu26v | 2.570 (3) | C1_7—C2_7 | 1.493 (11) |
Cl26—Cu29 | 2.740 (3) | C1_7—H1AA_7 | 0.9900 |
Cl27—Cu26 | 2.287 (3) | C1_7—H1AB_7 | 0.9900 |
Cl27—Cu23 | 2.378 (3) | C2_7—C3_7 | 1.500 (11) |
Cl28—Cu25 | 2.463 (3) | C2_7—H2_7 | 1.0000 |
Cl29—Cu23 | 2.524 (3) | S1_8—C1_8 | 1.823 (11) |
Cl30—Cu32 | 2.297 (3) | O1_8—C3_8 | 1.234 (13) |
Cl30—Cu25 | 2.384 (3) | O2_8—C3_8 | 1.309 (13) |
Cl31—Cu31 | 2.289 (3) | N1_8—C2_8 | 1.509 (13) |
Cl31—Cu32 | 2.371 (3) | N1_8—H1A_8 | 0.9100 |
Cl31—Cu28vi | 2.626 (3) | N1_8—H1B_8 | 0.9100 |
Cl32—Cu24 | 2.283 (3) | N1_8—H1C_8 | 0.9100 |
Cl32—Cu32 | 2.311 (3) | C1_8—C2_8 | 1.485 (14) |
Cu17—Cl14 | 2.594 (3) | C1_8—H1AA_8 | 0.9900 |
Cu17—Cu20 | 2.9094 (19) | C1_8—H1AB_8 | 0.9900 |
Cu17—Cu19 | 3.0024 (18) | C2_8—C3_8 | 1.537 (14) |
Cu17—Cu18 | 3.0272 (18) | C2_8—H2_8 | 1.0000 |
Cu18—S1_11 | 2.229 (3) | S1_9—C1_9 | 1.832 (8) |
Cu18—S1_9 | 2.287 (3) | O1_9—C3_9 | 1.226 (11) |
Cu18—Cu20 | 2.7830 (19) | O2_9—C3_9 | 1.252 (11) |
Cu18—Cu21 | 2.9437 (19) | N1_9—C2_9 | 1.523 (12) |
Cu18—Cu19 | 2.9469 (18) | N1_9—H1A_9 | 0.9100 |
Cu19—S1_12 | 2.259 (3) | N1_9—H1B_9 | 0.9100 |
Cu19—S1_11 | 2.284 (3) | N1_9—H1C_9 | 0.9100 |
Cu19—Cu20 | 2.7589 (18) | C1_9—C2_9 | 1.496 (11) |
Cu19—Cu23 | 2.9070 (18) | C1_9—H1D_9 | 0.9900 |
Cu20—S1_9 | 2.217 (2) | C1_9—H1DE_9 | 0.9900 |
Cu20—S1_12 | 2.246 (2) | C2_9—C3_9 | 1.513 (11) |
Cu20—Cu25 | 2.9624 (19) | C2_9—H2_9 | 1.0000 |
Cu21—S1_7 | 2.277 (3) | S1_10—C1_10 | 1.825 (8) |
Cu21—S1_9 | 2.289 (3) | O1_10—C3_10 | 1.221 (11) |
Cu21—Cu22 | 2.7944 (17) | O2_10—C3_10 | 1.270 (11) |
Cu22—S1_11 | 2.221 (3) | N1_10—C2_10 | 1.487 (11) |
Cu22—S1_7 | 2.268 (3) | N1_10—H1A_10 | 0.9100 |
Cu22—Cu30 | 2.6986 (18) | N1_10—H1B_10 | 0.9100 |
Cu22—Cu26 | 2.8853 (16) | N1_10—H1C_10 | 0.9100 |
Cu22—Cu23 | 2.9494 (17) | C1_10—C2_10 | 1.540 (11) |
Cu23—S1_11 | 2.282 (3) | C1_10—H1D_10 | 0.9900 |
Cu23—S1_10 | 2.302 (3) | C1_10—H1DE_10 | 0.9900 |
Cu23—Cu31 | 2.882 (2) | C2_10—C3_10 | 1.538 (12) |
Cu23—Cu30 | 3.030 (2) | C2_10—H2_10 | 1.0000 |
Cu24—S1_8 | 2.222 (3) | S1_11—C1_11 | 1.830 (10) |
Cu24—S1_10 | 2.226 (3) | O1_11—C3_11 | 1.211 (13) |
Cu24—Cu31 | 2.830 (2) | O2_11—C3_11 | 1.290 (12) |
Cu24—Cu32 | 3.008 (2) | N1_11—C2_11 | 1.491 (11) |
Cu25—S1_8 | 2.291 (3) | N1_11—H1A_11 | 0.9100 |
Cu25—S1_12 | 2.291 (3) | N1_11—H1B_11 | 0.9100 |
Cu25—Cu27 | 2.8418 (17) | N1_11—H1C_11 | 0.9100 |
Cu25—Cu31 | 2.959 (2) | C1_11—C2_11 | 1.501 (13) |
Cu26—Cu30 | 2.8768 (19) | C1_11—H1AA_11 | 0.9900 |
Cu26—Cu26v | 3.049 (2) | C1_11—H1AB_11 | 0.9900 |
Cu27—S1_9 | 2.224 (3) | C2_11—C3_11 | 1.489 (13) |
Cu27—S1_8 | 2.230 (3) | C2_11—H2_11 | 1.0000 |
Cu27—Cu28 | 2.8866 (18) | S1_12—C1_12 | 1.823 (8) |
Cu27—Cu29 | 2.901 (2) | O1_12—C3_12 | 1.226 (12) |
Cu28—Cu32iv | 3.0548 (18) | O2_12—C3_12 | 1.269 (12) |
Cu29—S1_7 | 2.245 (3) | N1_12—C2_12 | 1.501 (11) |
Cu29—S1_8 | 2.255 (3) | N1_12—H1A_12 | 0.9100 |
Cu30—S1_10 | 2.225 (2) | N1_12—H1B_12 | 0.9100 |
Cu30—S1_7 | 2.238 (2) | N1_12—H1C_12 | 0.9100 |
Cu31—S1_12 | 2.212 (3) | C1_12—C2_12 | 1.514 (12) |
Cu31—S1_10 | 2.215 (3) | C1_12—H1AA_12 | 0.9900 |
Cu31—Cu32 | 3.036 (2) | C1_12—H1AB_12 | 0.9900 |
S1_1—C1_1 | 1.837 (19) | C2_12—C3_12 | 1.522 (12) |
O1_1—C3_1 | 1.246 (16) | C2_12—H2_12 | 1.0000 |
O2_1—C3_1 | 1.272 (17) | O1_13—H1A_13 | 0.82 (3) |
N1_1—C2_1 | 1.555 (17) | O1_13—H1B_13 | 0.83 (3) |
N1_1—H1A_1 | 0.9100 | | |
| | | |
Cl3—Cu1—Cl1 | 117.68 (14) | Cl27—Cu26—Cu26v | 131.07 (7) |
Cl3—Cu1—Cl2 | 122.94 (12) | Cl25—Cu26—Cu26v | 55.00 (7) |
Cl1—Cu1—Cl2 | 112.72 (13) | Cl25v—Cu26—Cu26v | 48.68 (7) |
Cl3—Cu1—Cl6i | 99.92 (10) | Cu30—Cu26—Cu26v | 104.12 (7) |
Cl1—Cu1—Cl6i | 103.06 (11) | Cu22—Cu26—Cu26v | 133.25 (5) |
Cl2—Cu1—Cl6i | 93.04 (10) | S1_9—Cu27—S1_8 | 133.93 (11) |
Cl3—Cu1—Cu4 | 99.55 (9) | S1_9—Cu27—Cl20 | 108.72 (10) |
Cl1—Cu1—Cu4 | 94.11 (10) | S1_8—Cu27—Cl20 | 116.73 (11) |
Cl2—Cu1—Cu4 | 51.07 (7) | S1_9—Cu27—Cu25 | 102.03 (8) |
Cl6i—Cu1—Cu4 | 144.07 (9) | S1_8—Cu27—Cu25 | 52.02 (7) |
Cl3—Cu1—Cu2 | 95.34 (9) | Cl20—Cu27—Cu25 | 131.21 (9) |
Cl1—Cu1—Cu2 | 48.02 (8) | S1_9—Cu27—Cu28 | 98.04 (8) |
Cl2—Cu1—Cu2 | 99.09 (8) | S1_8—Cu27—Cu28 | 104.65 (8) |
Cl6i—Cu1—Cu2 | 151.08 (8) | Cl20—Cu27—Cu28 | 50.55 (7) |
Cu4—Cu1—Cu2 | 54.66 (5) | Cu25—Cu27—Cu28 | 156.37 (6) |
S1_2—Cu2—S1_3 | 123.71 (12) | S1_9—Cu27—Cu29 | 110.13 (8) |
S1_2—Cu2—Cl1 | 122.58 (15) | S1_8—Cu27—Cu29 | 50.06 (7) |
S1_3—Cu2—Cl1 | 112.23 (14) | Cl20—Cu27—Cu29 | 107.03 (8) |
S1_2—Cu2—Cu4 | 104.48 (9) | Cu25—Cu27—Cu29 | 96.36 (5) |
S1_3—Cu2—Cu4 | 51.76 (8) | Cu28—Cu27—Cu29 | 64.77 (5) |
Cl1—Cu2—Cu4 | 99.56 (10) | Cl20—Cu28—Cl22 | 128.41 (11) |
S1_2—Cu2—Cu3 | 48.59 (8) | Cl20—Cu28—Cl23 | 115.36 (11) |
S1_3—Cu2—Cu3 | 105.17 (9) | Cl22—Cu28—Cl23 | 112.48 (10) |
Cl1—Cu2—Cu3 | 107.37 (11) | Cl20—Cu28—Cl31iv | 97.52 (9) |
Cu4—Cu2—Cu3 | 61.16 (5) | Cl22—Cu28—Cl31iv | 95.60 (10) |
S1_2—Cu2—Cu6 | 94.88 (9) | Cl23—Cu28—Cl31iv | 96.03 (9) |
S1_3—Cu2—Cu6 | 49.06 (8) | Cl20—Cu28—Cu27 | 51.21 (7) |
Cl1—Cu2—Cu6 | 134.15 (11) | Cl22—Cu28—Cu27 | 105.10 (8) |
Cu4—Cu2—Cu6 | 94.76 (6) | Cl23—Cu28—Cu27 | 97.34 (7) |
Cu3—Cu2—Cu6 | 117.65 (6) | Cl31iv—Cu28—Cu27 | 148.71 (8) |
S1_2—Cu2—Cu1 | 103.43 (9) | Cl20—Cu28—Cu32iv | 103.79 (8) |
S1_3—Cu2—Cu1 | 102.55 (9) | Cl22—Cu28—Cu32iv | 53.59 (7) |
Cl1—Cu2—Cu1 | 49.07 (8) | Cl23—Cu28—Cu32iv | 130.85 (8) |
Cu4—Cu2—Cu1 | 59.92 (5) | Cl31iv—Cu28—Cu32iv | 48.61 (7) |
Cu3—Cu2—Cu1 | 63.67 (5) | Cu27—Cu28—Cu32iv | 130.99 (6) |
Cu6—Cu2—Cu1 | 151.60 (7) | S1_7—Cu29—S1_8 | 125.43 (11) |
S1_2—Cu3—S1_5 | 128.6 (7) | S1_7—Cu29—Cl23 | 117.35 (11) |
S1_2—Cu3—S1A_5 | 130.5 (10) | S1_8—Cu29—Cl23 | 111.70 (11) |
S1_2—Cu3—Cl3 | 112.21 (13) | S1_7—Cu29—Cl26 | 98.46 (10) |
S1_5—Cu3—Cl3 | 112.2 (7) | S1_8—Cu29—Cl26 | 96.90 (10) |
S1A_5—Cu3—Cl3 | 107.6 (10) | Cl23—Cu29—Cl26 | 98.08 (10) |
S1_2—Cu3—Cl15 | 102.54 (12) | S1_7—Cu29—Cu27 | 99.99 (9) |
S1_5—Cu3—Cl15 | 98.3 (9) | S1_8—Cu29—Cu27 | 49.32 (7) |
S1A_5—Cu3—Cl15 | 102.4 (11) | Cl23—Cu29—Cu27 | 98.35 (9) |
Cl3—Cu3—Cl15 | 94.60 (11) | Cl26—Cu29—Cu27 | 146.06 (8) |
S1_2—Cu3—Cu12 | 50.35 (8) | S1_10—Cu30—S1_7 | 130.46 (10) |
S1_5—Cu3—Cu12 | 103.3 (8) | S1_10—Cu30—Cl25 | 117.32 (10) |
S1A_5—Cu3—Cu12 | 108.7 (10) | S1_7—Cu30—Cl25 | 112.21 (9) |
Cl3—Cu3—Cu12 | 140.59 (10) | S1_10—Cu30—Cu22 | 106.53 (8) |
Cl15—Cu3—Cu12 | 62.95 (8) | S1_7—Cu30—Cu22 | 53.71 (7) |
S1_2—Cu3—Cu15 | 108.40 (9) | Cl25—Cu30—Cu22 | 108.82 (8) |
S1_5—Cu3—Cu15 | 46.9 (8) | S1_10—Cu30—Cu26 | 108.00 (9) |
S1A_5—Cu3—Cu15 | 52.6 (11) | S1_7—Cu30—Cu26 | 100.28 (8) |
Cl3—Cu3—Cu15 | 136.06 (11) | Cl25—Cu30—Cu26 | 52.66 (7) |
Cl15—Cu3—Cu15 | 60.23 (9) | Cu22—Cu30—Cu26 | 62.23 (5) |
Cu12—Cu3—Cu15 | 62.43 (5) | S1_10—Cu30—Cu23 | 49.07 (8) |
S1_2—Cu3—Cu4 | 98.75 (9) | S1_7—Cu30—Cu23 | 109.07 (8) |
S1_5—Cu3—Cu4 | 50.8 (9) | Cl25—Cu30—Cu23 | 113.25 (8) |
S1A_5—Cu3—Cu4 | 46.8 (11) | Cu22—Cu30—Cu23 | 61.65 (4) |
Cl3—Cu3—Cu4 | 97.81 (9) | Cu26—Cu30—Cu23 | 70.35 (5) |
Cl15—Cu3—Cu4 | 149.09 (10) | S1_12—Cu31—S1_10 | 132.71 (10) |
Cu12—Cu3—Cu4 | 118.22 (6) | S1_12—Cu31—Cl31 | 115.40 (10) |
Cu15—Cu3—Cu4 | 91.90 (6) | S1_10—Cu31—Cl31 | 111.83 (10) |
S1_2—Cu3—Cu2 | 48.31 (8) | S1_12—Cu31—Cu24 | 111.17 (9) |
S1_5—Cu3—Cu2 | 102.7 (8) | S1_10—Cu31—Cu24 | 50.59 (8) |
S1A_5—Cu3—Cu2 | 100.2 (11) | Cl31—Cu31—Cu24 | 106.54 (9) |
Cl3—Cu3—Cu2 | 95.96 (10) | S1_12—Cu31—Cu23 | 98.79 (9) |
Cl15—Cu3—Cu2 | 150.81 (10) | S1_10—Cu31—Cu23 | 51.70 (8) |
Cu12—Cu3—Cu2 | 92.38 (5) | Cl31—Cu31—Cu23 | 127.11 (9) |
Cu15—Cu3—Cu2 | 123.98 (7) | Cu24—Cu31—Cu23 | 96.04 (6) |
Cu4—Cu3—Cu2 | 55.23 (5) | S1_12—Cu31—Cu25 | 50.10 (8) |
S1A_5—Cu4—S1_3 | 133.8 (9) | S1_10—Cu31—Cu25 | 108.12 (9) |
S1_3—Cu4—S1_5 | 129.4 (7) | Cl31—Cu31—Cu25 | 112.92 (9) |
S1A_5—Cu4—Cl2 | 107.0 (9) | Cu24—Cu31—Cu25 | 64.41 (5) |
S1_3—Cu4—Cl2 | 119.20 (10) | Cu23—Cu31—Cu25 | 119.97 (5) |
S1_5—Cu4—Cl2 | 111.4 (7) | S1_12—Cu31—Cu32 | 110.60 (9) |
S1A_5—Cu4—Cu2 | 112.0 (12) | S1_10—Cu31—Cu32 | 97.10 (9) |
S1_3—Cu4—Cu2 | 53.22 (9) | Cl31—Cu31—Cu32 | 50.52 (8) |
S1_5—Cu4—Cu2 | 109.7 (8) | Cu24—Cu31—Cu32 | 61.59 (5) |
Cl2—Cu4—Cu2 | 109.62 (9) | Cu23—Cu31—Cu32 | 147.74 (6) |
S1A_5—Cu4—Cu1 | 99.0 (14) | Cu25—Cu31—Cu32 | 73.34 (5) |
S1_3—Cu4—Cu1 | 108.44 (10) | Cl30—Cu32—Cl32 | 116.45 (11) |
S1_5—Cu4—Cu1 | 101.5 (10) | Cl30—Cu32—Cl31 | 110.64 (11) |
Cl2—Cu4—Cu1 | 52.21 (8) | Cl32—Cu32—Cl31 | 120.05 (11) |
Cu2—Cu4—Cu1 | 65.42 (5) | Cl30—Cu32—Cl22vi | 103.22 (10) |
S1A_5—Cu4—Cu3 | 50.7 (14) | Cl32—Cu32—Cl22vi | 105.85 (9) |
S1_3—Cu4—Cu3 | 108.56 (9) | Cl31—Cu32—Cl22vi | 96.96 (9) |
S1_5—Cu4—Cu3 | 49.8 (10) | Cl30—Cu32—Cu24 | 89.52 (8) |
Cl2—Cu4—Cu3 | 109.93 (9) | Cl32—Cu32—Cu24 | 48.68 (7) |
Cu2—Cu4—Cu3 | 63.62 (5) | Cl31—Cu32—Cu24 | 99.14 (8) |
Cu1—Cu4—Cu3 | 66.32 (5) | Cl22vi—Cu32—Cu24 | 154.43 (8) |
S1A_5—Cu4—Cu7 | 102.0 (13) | Cl30—Cu32—Cu31 | 88.56 (8) |
S1_3—Cu4—Cu7 | 48.16 (9) | Cl32—Cu32—Cu31 | 97.77 (8) |
S1_5—Cu4—Cu7 | 98.8 (9) | Cl31—Cu32—Cu31 | 48.18 (7) |
Cl2—Cu4—Cu7 | 129.50 (9) | Cl22vi—Cu32—Cu31 | 144.87 (9) |
Cu2—Cu4—Cu7 | 96.09 (6) | Cu24—Cu32—Cu31 | 55.83 (5) |
Cu1—Cu4—Cu7 | 156.21 (6) | Cl30—Cu32—Cu28vi | 136.35 (8) |
Cu3—Cu4—Cu7 | 120.44 (6) | Cl32—Cu32—Cu28vi | 104.04 (7) |
S1_1—Cu5—S1_2 | 137.8 (6) | Cl31—Cu32—Cu28vi | 56.20 (7) |
S1_1—Cu5—Cl4 | 108.5 (6) | Cl22vi—Cu32—Cu28vi | 47.49 (7) |
S1_2—Cu5—Cl4 | 113.32 (13) | Cu24—Cu32—Cu28vi | 131.43 (6) |
S1_2—Cu5—S1A_1 | 133.8 (12) | Cu31—Cu32—Cu28vi | 102.00 (6) |
Cl4—Cu5—S1A_1 | 112.7 (11) | Cu2—Cl1—Cu1 | 82.91 (11) |
S1_1—Cu5—Cu6 | 53.9 (6) | Cu4—Cl2—Cu1 | 76.72 (9) |
S1_2—Cu5—Cu6 | 103.08 (9) | Cu4—Cl2—Cu11i | 149.49 (12) |
Cl4—Cu5—Cu6 | 124.94 (9) | Cu1—Cl2—Cu11i | 82.50 (9) |
S1A_1—Cu5—Cu6 | 51.0 (13) | Cu1—Cl3—Cu3 | 88.88 (11) |
S1_1—Cu5—Cu12 | 110.2 (8) | Cu11—Cl4—Cu5 | 78.80 (10) |
S1_2—Cu5—Cu12 | 52.42 (8) | Cu10—Cl6—Cu11 | 80.86 (10) |
Cl4—Cu5—Cu12 | 107.01 (9) | Cu10—Cl6—Cu1iii | 149.02 (12) |
S1A_1—Cu5—Cu12 | 109.1 (15) | Cu11—Cl6—Cu1iii | 83.18 (10) |
Cu6—Cu5—Cu12 | 127.98 (6) | Cu9—Cl7—Cu6 | 93.22 (12) |
S1_1—Cu5—Cu10 | 50.7 (7) | Cu9—Cl7—Cu9ii | 78.14 (12) |
S1_2—Cu5—Cu10 | 110.17 (9) | Cu6—Cl7—Cu9ii | 149.00 (14) |
Cl4—Cu5—Cu10 | 106.60 (9) | Cu12—Cl8—Cu11 | 82.02 (11) |
S1A_1—Cu5—Cu10 | 51.3 (15) | Cu8—Cl9—Cu9 | 82.54 (13) |
Cu6—Cu5—Cu10 | 97.24 (7) | Cu9—Cl10—Cu7 | 87.41 (11) |
Cu12—Cu5—Cu10 | 62.47 (5) | Cu16—Cl12—Cu13 | 83.23 (10) |
S1_1—Cu5—Cu11 | 98.8 (6) | Cu16—Cl13—Cu14 | 86.53 (12) |
S1_2—Cu5—Cu11 | 103.63 (9) | Cu15—Cl14—Cu16 | 82.98 (10) |
Cl4—Cu5—Cu11 | 50.23 (8) | Cu15—Cl14—Cu17 | 166.76 (15) |
S1A_1—Cu5—Cu11 | 102.2 (12) | Cu16—Cl14—Cu17 | 85.33 (10) |
Cu6—Cu5—Cu11 | 151.51 (7) | C1_1—S1_1—Cu5 | 105.2 (13) |
Cu12—Cu5—Cu11 | 64.50 (5) | C1_1—S1_1—Cu10 | 111.8 (16) |
Cu10—Cu5—Cu11 | 64.12 (5) | Cu5—S1_1—Cu10 | 79.1 (8) |
S1A_1—Cu6—S1_3 | 122.9 (14) | C1_1—S1_1—Cu8 | 118.9 (14) |
S1_1—Cu6—S1_3 | 125.8 (6) | Cu5—S1_1—Cu8 | 135.7 (10) |
S1A_1—Cu6—Cl7 | 104.9 (13) | Cu10—S1_1—Cu8 | 86.7 (11) |
S1_1—Cu6—Cl7 | 105.6 (6) | C1_1—S1_1—Cu6 | 109.9 (18) |
S1_3—Cu6—Cl7 | 110.36 (11) | Cu5—S1_1—Cu6 | 75.0 (9) |
S1A_1—Cu6—Cl5 | 118.6 (16) | Cu10—S1_1—Cu6 | 135.3 (10) |
S1_1—Cu6—Cl5 | 114.3 (8) | Cu8—S1_1—Cu6 | 87.1 (7) |
S1_3—Cu6—Cl5 | 100.06 (13) | C2_1—N1_1—H1A_1 | 109.5 |
Cl7—Cu6—Cl5 | 97.02 (13) | C2_1—N1_1—H1B_1 | 109.5 |
S1A_1—Cu6—Cu5 | 54.2 (15) | H1A_1—N1_1—H1B_1 | 109.5 |
S1_1—Cu6—Cu5 | 51.2 (7) | C2_1—N1_1—H1C_1 | 109.5 |
S1_3—Cu6—Cu5 | 106.91 (8) | H1A_1—N1_1—H1C_1 | 109.5 |
Cl7—Cu6—Cu5 | 142.66 (9) | H1B_1—N1_1—H1C_1 | 109.5 |
Cl5—Cu6—Cu5 | 73.96 (9) | C2_1—C1_1—S1_1 | 110.9 (16) |
S1A_1—Cu6—Cu2 | 114.2 (13) | C2_1—C1_1—H1D_1 | 109.5 |
S1_1—Cu6—Cu2 | 113.3 (6) | S1_1—C1_1—H1D_1 | 109.5 |
S1_3—Cu6—Cu2 | 48.17 (9) | C2_1—C1_1—H1E_1 | 109.5 |
Cl7—Cu6—Cu2 | 140.86 (10) | S1_1—C1_1—H1E_1 | 109.5 |
Cl5—Cu6—Cu2 | 63.36 (10) | H1D_1—C1_1—H1E_1 | 108.0 |
Cu5—Cu6—Cu2 | 67.72 (5) | C1_1—C2_1—C3_1 | 116.8 (16) |
S1_3—Cu7—S1A_6 | 130.5 (8) | C1_1—C2_1—N1_1 | 108.0 (19) |
S1_3—Cu7—S1_6 | 131.18 (19) | C3_1—C2_1—N1_1 | 106.3 (13) |
S1_3—Cu7—Cl10 | 107.14 (12) | C1_1—C2_1—H2_1 | 108.5 |
S1A_6—Cu7—Cl10 | 116.4 (7) | C3_1—C2_1—H2_1 | 108.5 |
S1_6—Cu7—Cl10 | 115.66 (18) | N1_1—C2_1—H2_1 | 108.5 |
S1_3—Cu7—Cu14 | 107.82 (9) | O1_1—C3_1—O2_1 | 132.1 (17) |
S1A_6—Cu7—Cu14 | 50.8 (4) | O1_1—C3_1—C2_1 | 119.3 (15) |
S1_6—Cu7—Cu14 | 51.27 (12) | O2_1—C3_1—C2_1 | 108.3 (15) |
Cl10—Cu7—Cu14 | 137.58 (12) | C1A_1—S1A_1—Cu8 | 114 (3) |
S1_3—Cu7—Cu8 | 102.57 (10) | C1A_1—S1A_1—Cu6 | 112 (4) |
S1A_6—Cu7—Cu8 | 49.6 (4) | Cu8—S1A_1—Cu6 | 93.7 (18) |
S1_6—Cu7—Cu8 | 49.59 (12) | C1A_1—S1A_1—Cu10 | 105 (3) |
Cl10—Cu7—Cu8 | 99.43 (10) | Cu8—S1A_1—Cu10 | 90 (2) |
Cu14—Cu7—Cu8 | 95.69 (7) | Cu6—S1A_1—Cu10 | 138 (2) |
S1_3—Cu7—Cu4 | 47.95 (7) | C1A_1—S1A_1—Cu5 | 105 (3) |
S1A_6—Cu7—Cu4 | 107.4 (6) | Cu8—S1A_1—Cu5 | 141 (2) |
S1_6—Cu7—Cu4 | 108.10 (14) | Cu6—S1A_1—Cu5 | 74.9 (19) |
Cl10—Cu7—Cu4 | 132.80 (10) | Cu10—S1A_1—Cu5 | 76.4 (16) |
Cu14—Cu7—Cu4 | 63.46 (5) | C2A_1—N1A_1—H1AA_1 | 109.5 |
Cu8—Cu7—Cu4 | 122.77 (7) | C2A_1—N1A_1—H1AB_1 | 109.5 |
S1A_1—Cu8—S1A_6 | 125.1 (15) | H1AA_1—N1A_1—H1AB_1 | 109.5 |
S1A_1—Cu8—Cl9 | 122.4 (13) | C2A_1—N1A_1—H1AC_1 | 109.5 |
S1A_6—Cu8—Cl9 | 111.3 (8) | H1AA_1—N1A_1—H1AC_1 | 109.5 |
S1_6—Cu8—Cl9 | 110.5 (2) | H1AB_1—N1A_1—H1AC_1 | 109.5 |
S1_6—Cu8—S1_1 | 126.9 (6) | C2A_1—C1A_1—S1A_1 | 131 (6) |
Cl9—Cu8—S1_1 | 121.9 (6) | C2A_1—C1A_1—H1BA_1 | 104.4 |
S1A_1—Cu8—Cu7 | 104.9 (13) | S1A_1—C1A_1—H1BA_1 | 104.4 |
S1A_6—Cu8—Cu7 | 49.2 (4) | C2A_1—C1A_1—H1BB_1 | 104.4 |
S1_6—Cu8—Cu7 | 49.50 (12) | S1A_1—C1A_1—H1BB_1 | 104.4 |
Cl9—Cu8—Cu7 | 102.89 (12) | H1BA_1—C1A_1—H1BB_1 | 105.6 |
S1_1—Cu8—Cu7 | 107.2 (6) | C1A_1—C2A_1—N1A_1 | 103 (4) |
S1A_1—Cu8—Cu9 | 101.2 (16) | C1A_1—C2A_1—C3A_1 | 130 (5) |
S1A_6—Cu8—Cu9 | 104.4 (5) | N1A_1—C2A_1—C3A_1 | 113 (3) |
S1_6—Cu8—Cu9 | 104.20 (14) | C1A_1—C2A_1—H2A_1 | 102.5 |
Cl9—Cu8—Cu9 | 50.34 (10) | N1A_1—C2A_1—H2A_1 | 102.5 |
S1_1—Cu8—Cu9 | 102.6 (7) | C3A_1—C2A_1—H2A_1 | 102.5 |
Cu7—Cu8—Cu9 | 64.62 (6) | O1A_1—C3A_1—O2A_1 | 118 (5) |
Cl7—Cu9—Cl10 | 124.68 (14) | O1A_1—C3A_1—C2A_1 | 125 (6) |
Cl7—Cu9—Cl9 | 116.46 (14) | O2A_1—C3A_1—C2A_1 | 117 (4) |
Cl10—Cu9—Cl9 | 110.10 (14) | C1_2—S1_2—Cu5 | 114.4 (5) |
Cl7—Cu9—Cl7ii | 93.99 (13) | C1_2—S1_2—Cu2 | 113.3 (4) |
Cl10—Cu9—Cl7ii | 104.96 (11) | Cu5—S1_2—Cu2 | 91.98 (12) |
Cl9—Cu9—Cl7ii | 101.10 (12) | C1_2—S1_2—Cu3 | 108.5 (5) |
Cl7—Cu9—Cu8 | 94.09 (9) | Cu5—S1_2—Cu3 | 134.92 (14) |
Cl10—Cu9—Cu8 | 96.49 (9) | Cu2—S1_2—Cu3 | 83.10 (11) |
Cl9—Cu9—Cu8 | 47.12 (9) | C1_2—S1_2—Cu12 | 106.0 (4) |
Cl7ii—Cu9—Cu8 | 146.94 (10) | Cu5—S1_2—Cu12 | 76.15 (10) |
S1_1—Cu10—S1_4 | 136.2 (5) | Cu2—S1_2—Cu12 | 140.31 (15) |
S1_4—Cu10—S1A_1 | 133.0 (10) | Cu3—S1_2—Cu12 | 79.60 (10) |
S1_1—Cu10—Cl6 | 112.6 (5) | C2_2—N1_2—H1A_2 | 109.5 |
S1_4—Cu10—Cl6 | 107.80 (11) | C2_2—N1_2—H1B_2 | 109.5 |
S1A_1—Cu10—Cl6 | 116.9 (11) | H1A_2—N1_2—H1B_2 | 109.5 |
S1_1—Cu10—Cu5 | 50.2 (8) | C2_2—N1_2—H1C_2 | 109.5 |
S1_4—Cu10—Cu5 | 104.17 (10) | H1A_2—N1_2—H1C_2 | 109.5 |
S1A_1—Cu10—Cu5 | 52.3 (16) | H1B_2—N1_2—H1C_2 | 109.5 |
Cl6—Cu10—Cu5 | 104.43 (9) | C2_2—C1_2—S1_2 | 110.6 (9) |
S1_1—Cu10—Cu12 | 105.3 (7) | C2_2—C1_2—H1AA_2 | 109.5 |
S1_4—Cu10—Cu12 | 49.87 (9) | S1_2—C1_2—H1AA_2 | 109.5 |
S1A_1—Cu10—Cu12 | 105.7 (14) | C2_2—C1_2—H1AB_2 | 109.5 |
Cl6—Cu10—Cu12 | 100.85 (10) | S1_2—C1_2—H1AB_2 | 109.5 |
Cu5—Cu10—Cu12 | 57.78 (5) | H1AA_2—C1_2—H1AB_2 | 108.1 |
S1_1—Cu10—Cu13 | 109.5 (6) | C3_2—C2_2—C1_2 | 108.3 (13) |
S1_4—Cu10—Cu13 | 49.00 (9) | C3_2—C2_2—N1_2 | 109.0 (12) |
S1A_1—Cu10—Cu13 | 104.8 (14) | C1_2—C2_2—N1_2 | 116.2 (12) |
Cl6—Cu10—Cu13 | 130.52 (9) | C3_2—C2_2—H2_2 | 107.7 |
Cu5—Cu10—Cu13 | 122.34 (6) | C1_2—C2_2—H2_2 | 107.7 |
Cu12—Cu10—Cu13 | 91.83 (6) | N1_2—C2_2—H2_2 | 107.7 |
S1_1—Cu10—Cu11 | 94.3 (7) | O1_2—C3_2—O2_2 | 124.6 (16) |
S1_4—Cu10—Cu11 | 99.32 (10) | O1_2—C3_2—C2_2 | 116.7 (15) |
S1A_1—Cu10—Cu11 | 98.7 (15) | O2_2—C3_2—C2_2 | 117.3 (14) |
Cl6—Cu10—Cu11 | 49.64 (9) | C1_3—S1_3—Cu4 | 117.3 (3) |
Cu5—Cu10—Cu11 | 58.87 (5) | C1_3—S1_3—Cu7 | 109.7 (4) |
Cu12—Cu10—Cu11 | 61.10 (5) | Cu4—S1_3—Cu7 | 83.88 (11) |
Cu13—Cu10—Cu11 | 148.31 (7) | C1_3—S1_3—Cu2 | 108.2 (4) |
Cl4—Cu11—Cl8 | 120.14 (14) | Cu4—S1_3—Cu2 | 75.02 (10) |
Cl4—Cu11—Cl6 | 124.44 (13) | Cu7—S1_3—Cu2 | 141.82 (12) |
Cl8—Cu11—Cl6 | 110.98 (12) | C1_3—S1_3—Cu6 | 101.9 (3) |
Cl4—Cu11—Cl2iii | 97.20 (10) | Cu4—S1_3—Cu6 | 139.18 (12) |
Cl8—Cu11—Cl2iii | 101.21 (10) | Cu7—S1_3—Cu6 | 93.65 (12) |
Cl6—Cu11—Cl2iii | 92.76 (10) | Cu2—S1_3—Cu6 | 82.77 (11) |
Cl4—Cu11—Cu5 | 50.96 (8) | C2_3—N1_3—H1A_3 | 109.5 |
Cl8—Cu11—Cu5 | 99.32 (9) | C2_3—N1_3—H1B_3 | 109.5 |
Cl6—Cu11—Cu5 | 102.54 (9) | H1A_3—N1_3—H1B_3 | 109.5 |
Cl2iii—Cu11—Cu5 | 147.94 (8) | C2_3—N1_3—H1C_3 | 109.5 |
Cl4—Cu11—Cu12 | 99.98 (8) | H1A_3—N1_3—H1C_3 | 109.5 |
Cl8—Cu11—Cu12 | 48.83 (8) | H1B_3—N1_3—H1C_3 | 109.5 |
Cl6—Cu11—Cu12 | 97.48 (8) | C2_3—C1_3—S1_3 | 116.5 (6) |
Cl2iii—Cu11—Cu12 | 150.02 (8) | C2_3—C1_3—H1D_3 | 108.2 |
Cu5—Cu11—Cu12 | 55.88 (4) | S1_3—C1_3—H1D_3 | 108.2 |
Cl4—Cu11—Cu10 | 100.91 (10) | C2_3—C1_3—H1DE_3 | 108.2 |
Cl8—Cu11—Cu10 | 98.19 (10) | S1_3—C1_3—H1DE_3 | 108.2 |
Cl6—Cu11—Cu10 | 49.50 (7) | H1D_3—C1_3—H1DE_3 | 107.3 |
Cl2iii—Cu11—Cu10 | 141.90 (9) | N1_3—C2_3—C3_3 | 109.3 (8) |
Cu5—Cu11—Cu10 | 57.01 (5) | N1_3—C2_3—C1_3 | 111.8 (9) |
Cu12—Cu11—Cu10 | 57.32 (5) | C3_3—C2_3—C1_3 | 109.5 (7) |
S1_4—Cu12—S1_2 | 133.70 (12) | N1_3—C2_3—H2_3 | 108.7 |
S1_4—Cu12—Cl8 | 110.34 (12) | C3_3—C2_3—H2_3 | 108.7 |
S1_2—Cu12—Cl8 | 113.81 (13) | C1_3—C2_3—H2_3 | 108.7 |
S1_4—Cu12—Cu5 | 105.62 (9) | O2_3—C3_3—O1_3 | 126.2 (9) |
S1_2—Cu12—Cu5 | 51.44 (8) | O2_3—C3_3—C2_3 | 118.0 (9) |
Cl8—Cu12—Cu5 | 103.03 (10) | O1_3—C3_3—C2_3 | 115.8 (9) |
S1_4—Cu12—Cu3 | 103.80 (9) | C1_4—S1_4—Cu15 | 118.7 (3) |
S1_2—Cu12—Cu3 | 50.04 (8) | C1_4—S1_4—Cu10 | 103.6 (3) |
Cl8—Cu12—Cu3 | 135.56 (11) | Cu15—S1_4—Cu10 | 137.67 (13) |
Cu5—Cu12—Cu3 | 94.01 (5) | C1_4—S1_4—Cu12 | 112.7 (5) |
S1_4—Cu12—Cu10 | 49.43 (8) | Cu15—S1_4—Cu12 | 84.27 (12) |
S1_2—Cu12—Cu10 | 106.76 (9) | Cu10—S1_4—Cu12 | 80.70 (10) |
Cl8—Cu12—Cu10 | 102.22 (10) | C1_4—S1_4—Cu13 | 107.8 (5) |
Cu5—Cu12—Cu10 | 59.75 (5) | Cu15—S1_4—Cu13 | 82.38 (12) |
Cu3—Cu12—Cu10 | 121.68 (7) | Cu10—S1_4—Cu13 | 83.61 (12) |
S1_4—Cu12—Cu15 | 47.61 (8) | Cu12—S1_4—Cu13 | 139.02 (13) |
S1_2—Cu12—Cu15 | 105.08 (9) | C2_4—N1_4—H1A_4 | 109.5 |
Cl8—Cu12—Cu15 | 133.43 (10) | C2_4—N1_4—H1B_4 | 109.5 |
Cu5—Cu12—Cu15 | 121.35 (6) | H1A_4—N1_4—H1B_4 | 109.5 |
Cu3—Cu12—Cu15 | 59.18 (5) | C2_4—N1_4—H1C_4 | 109.5 |
Cu10—Cu12—Cu15 | 89.61 (6) | H1A_4—N1_4—H1C_4 | 109.5 |
S1_4—Cu12—Cu11 | 99.38 (8) | H1B_4—N1_4—H1C_4 | 109.5 |
S1_2—Cu12—Cu11 | 98.90 (8) | C2_4—C1_4—S1_4 | 113.4 (7) |
Cl8—Cu12—Cu11 | 49.15 (8) | C2_4—C1_4—H1AA_4 | 108.9 |
Cu5—Cu12—Cu11 | 59.63 (4) | S1_4—C1_4—H1AA_4 | 108.9 |
Cu3—Cu12—Cu11 | 148.94 (6) | C2_4—C1_4—H1AB_4 | 108.9 |
Cu10—Cu12—Cu11 | 61.58 (5) | S1_4—C1_4—H1AB_4 | 108.9 |
Cu15—Cu12—Cu11 | 146.99 (7) | H1AA_4—C1_4—H1AB_4 | 107.7 |
S1A_6—Cu13—S1_4 | 124.9 (8) | C3_4—C2_4—N1_4 | 107.4 (9) |
S1_6—Cu13—S1_4 | 125.68 (18) | C3_4—C2_4—C1_4 | 116.4 (9) |
S1A_6—Cu13—Cl12 | 125.2 (7) | N1_4—C2_4—C1_4 | 109.8 (10) |
S1_6—Cu13—Cl12 | 124.64 (19) | C3_4—C2_4—H2_4 | 107.6 |
S1_4—Cu13—Cl12 | 107.25 (12) | N1_4—C2_4—H2_4 | 107.6 |
S1A_6—Cu13—C1A_6 | 45.8 (7) | C1_4—C2_4—H2_4 | 107.6 |
S1_4—Cu13—C1A_6 | 167.9 (12) | O1_4—C3_4—O2_4 | 125.2 (11) |
Cl12—Cu13—C1A_6 | 80.0 (9) | O1_4—C3_4—C2_4 | 121.7 (12) |
S1A_6—Cu13—Cu14 | 49.0 (4) | O2_4—C3_4—C2_4 | 113.0 (10) |
S1_6—Cu13—Cu14 | 49.42 (12) | C1_5—S1_5—Cu15 | 111 (2) |
S1_4—Cu13—Cu14 | 103.76 (9) | C1_5—S1_5—Cu14 | 117.0 (18) |
Cl12—Cu13—Cu14 | 107.28 (10) | Cu15—S1_5—Cu14 | 87.9 (14) |
C1A_6—Cu13—Cu14 | 64.4 (12) | C1_5—S1_5—Cu3 | 100.6 (18) |
S1A_6—Cu13—Cu15 | 104.1 (6) | Cu15—S1_5—Cu3 | 82.7 (11) |
S1_6—Cu13—Cu15 | 104.82 (15) | Cu14—S1_5—Cu3 | 142.1 (12) |
S1_4—Cu13—Cu15 | 47.94 (8) | C1_5—S1_5—Cu4 | 106.3 (16) |
Cl12—Cu13—Cu15 | 98.45 (9) | Cu15—S1_5—Cu4 | 141.0 (12) |
C1A_6—Cu13—Cu15 | 122.3 (13) | Cu14—S1_5—Cu4 | 85.5 (12) |
Cu14—Cu13—Cu15 | 61.30 (5) | Cu3—S1_5—Cu4 | 79.4 (12) |
S1A_6—Cu13—Cu10 | 96.7 (6) | C2_5—N1_5—H1A_5 | 109.5 |
S1_6—Cu13—Cu10 | 97.03 (15) | C2_5—N1_5—H1B_5 | 109.5 |
S1_4—Cu13—Cu10 | 47.39 (8) | H1A_5—N1_5—H1B_5 | 109.5 |
Cl12—Cu13—Cu10 | 133.71 (11) | C2_5—N1_5—H1C_5 | 109.5 |
C1A_6—Cu13—Cu10 | 133.6 (10) | H1A_5—N1_5—H1C_5 | 109.5 |
Cu14—Cu13—Cu10 | 115.71 (6) | H1B_5—N1_5—H1C_5 | 109.5 |
Cu15—Cu13—Cu10 | 87.99 (6) | C2_5—C1_5—S1_5 | 119.5 (19) |
S1A_6—Cu13—Cu16 | 103.3 (5) | C2_5—C1_5—H1AA_5 | 107.4 |
S1_6—Cu13—Cu16 | 103.28 (13) | S1_5—C1_5—H1AA_5 | 107.4 |
S1_4—Cu13—Cu16 | 99.36 (9) | C2_5—C1_5—H1AB_5 | 107.4 |
Cl12—Cu13—Cu16 | 48.22 (8) | S1_5—C1_5—H1AB_5 | 107.4 |
C1A_6—Cu13—Cu16 | 78.0 (11) | H1AA_5—C1_5—H1AB_5 | 107.0 |
Cu14—Cu13—Cu16 | 63.01 (5) | C1_5—C2_5—C3_5 | 111.9 (17) |
Cu15—Cu13—Cu16 | 61.47 (5) | C1_5—C2_5—N1_5 | 111.8 (18) |
Cu10—Cu13—Cu16 | 146.63 (8) | C3_5—C2_5—N1_5 | 111.4 (13) |
S1_5—Cu14—S1_6 | 127.7 (7) | C1_5—C2_5—H2_5 | 107.1 |
S1A_6—Cu14—S1A_5 | 129.3 (12) | C3_5—C2_5—H2_5 | 107.2 |
S1_5—Cu14—Cl13 | 118.0 (8) | N1_5—C2_5—H2_5 | 107.2 |
S1A_6—Cu14—Cl13 | 108.2 (7) | O1_5—C3_5—O2_5 | 123.5 (17) |
S1_6—Cu14—Cl13 | 107.55 (18) | O1_5—C3_5—C2_5 | 117.9 (14) |
S1A_5—Cu14—Cl13 | 118.5 (10) | O2_5—C3_5—C2_5 | 118.2 (16) |
S1_5—Cu14—Cl11 | 102.7 (8) | C1A_5—S1A_5—Cu4 | 114 (2) |
S1A_6—Cu14—Cl11 | 99.9 (5) | C1A_5—S1A_5—Cu3 | 99 (2) |
S1_6—Cu14—Cl11 | 99.65 (14) | Cu4—S1A_5—Cu3 | 82.5 (16) |
S1A_5—Cu14—Cl11 | 97.1 (11) | C1A_5—S1A_5—Cu14 | 123 (2) |
Cl13—Cu14—Cl11 | 92.35 (11) | Cu4—S1A_5—Cu14 | 87.6 (17) |
S1_5—Cu14—Cu7 | 104.3 (9) | Cu3—S1A_5—Cu14 | 136.8 (15) |
S1A_6—Cu14—Cu7 | 50.2 (4) | C1A_5—S1A_5—Cu15 | 107 (2) |
S1_6—Cu14—Cu7 | 50.40 (12) | Cu4—S1A_5—Cu15 | 136.2 (15) |
S1A_5—Cu14—Cu7 | 102.0 (11) | Cu3—S1A_5—Cu15 | 77.7 (13) |
Cl13—Cu14—Cu7 | 134.18 (11) | Cu14—S1A_5—Cu15 | 81.2 (15) |
Cl11—Cu14—Cu7 | 60.45 (8) | C2A_5—N1A_5—H1A1_5 | 109.5 |
S1_5—Cu14—Cu13 | 101.3 (7) | C2A_5—N1A_5—H1A2_5 | 109.5 |
S1A_6—Cu14—Cu13 | 48.2 (5) | H1A1_5—N1A_5—H1A2_5 | 109.5 |
S1_6—Cu14—Cu13 | 48.36 (12) | C2A_5—N1A_5—H1A3_5 | 109.5 |
S1A_5—Cu14—Cu13 | 106.6 (10) | H1A1_5—N1A_5—H1A3_5 | 109.5 |
Cl13—Cu14—Cu13 | 94.96 (10) | H1A2_5—N1A_5—H1A3_5 | 109.5 |
Cl11—Cu14—Cu13 | 147.85 (9) | C2A_5—C1A_5—S1A_5 | 99 (2) |
Cu7—Cu14—Cu13 | 93.02 (6) | C2A_5—C1A_5—H1AC_5 | 112.0 |
S1_5—Cu14—Cu15 | 45.0 (8) | S1A_5—C1A_5—H1AC_5 | 112.0 |
S1A_6—Cu14—Cu15 | 101.9 (6) | C2A_5—C1A_5—H1AD_5 | 112.0 |
S1_6—Cu14—Cu15 | 102.33 (15) | S1A_5—C1A_5—H1AD_5 | 112.0 |
S1A_5—Cu14—Cu15 | 50.6 (11) | H1AC_5—C1A_5—H1AD_5 | 109.7 |
Cl13—Cu14—Cu15 | 103.12 (10) | N1A_5—C2A_5—C3A_5 | 116 (2) |
Cl11—Cu14—Cu15 | 147.70 (9) | N1A_5—C2A_5—C1A_5 | 108 (2) |
Cu7—Cu14—Cu15 | 119.59 (7) | C3A_5—C2A_5—C1A_5 | 99 (2) |
Cu13—Cu14—Cu15 | 59.59 (5) | N1A_5—C2A_5—H2A_5 | 111.2 |
S1_5—Cu15—S1_4 | 129.1 (7) | C3A_5—C2A_5—H2A_5 | 111.2 |
S1_5—Cu15—Cl14 | 106.9 (8) | C1A_5—C2A_5—H2A_5 | 111.2 |
S1_4—Cu15—Cl14 | 120.52 (11) | O2A_5—C3A_5—O1A_5 | 128 (3) |
S1_4—Cu15—S1A_5 | 129.8 (9) | O2A_5—C3A_5—C2A_5 | 116 (3) |
Cl14—Cu15—S1A_5 | 106.5 (9) | O1A_5—C3A_5—C2A_5 | 116 (2) |
S1_5—Cu15—Cu3 | 50.4 (11) | C1_6—S1_6—Cu13 | 119.7 (6) |
S1_4—Cu15—Cu3 | 103.52 (9) | C1_6—S1_6—Cu7 | 98.0 (5) |
Cl14—Cu15—Cu3 | 129.66 (10) | Cu13—S1_6—Cu7 | 140.8 (3) |
S1A_5—Cu15—Cu3 | 49.7 (13) | C1_6—S1_6—Cu8 | 109.6 (6) |
S1_5—Cu15—Cu13 | 102.8 (10) | Cu13—S1_6—Cu8 | 94.8 (2) |
S1_4—Cu15—Cu13 | 49.68 (10) | Cu7—S1_6—Cu8 | 80.91 (17) |
Cl14—Cu15—Cu13 | 105.18 (10) | C1_6—S1_6—Cu14 | 104.4 (6) |
S1A_5—Cu15—Cu13 | 104.0 (12) | Cu13—S1_6—Cu14 | 82.22 (17) |
Cu3—Cu15—Cu13 | 122.34 (6) | Cu7—S1_6—Cu14 | 78.33 (16) |
S1_5—Cu15—Cu12 | 102.6 (9) | Cu8—S1_6—Cu14 | 142.2 (3) |
S1_4—Cu15—Cu12 | 48.12 (9) | C2_6—N1_6—H1A_6 | 109.5 |
Cl14—Cu15—Cu12 | 142.19 (10) | C2_6—N1_6—H1B_6 | 109.5 |
S1A_5—Cu15—Cu12 | 102.4 (11) | H1A_6—N1_6—H1B_6 | 109.5 |
Cu3—Cu15—Cu12 | 58.39 (5) | C2_6—N1_6—H1C_6 | 109.5 |
Cu13—Cu15—Cu12 | 90.58 (6) | H1A_6—N1_6—H1C_6 | 109.5 |
S1_5—Cu15—Cu14 | 47.1 (11) | H1B_6—N1_6—H1C_6 | 109.5 |
S1_4—Cu15—Cu14 | 103.29 (11) | C2_6—C1_6—S1_6 | 109.9 (11) |
Cl14—Cu15—Cu14 | 100.56 (10) | C2_6—C1_6—H1D_6 | 109.7 |
S1A_5—Cu15—Cu14 | 48.2 (13) | S1_6—C1_6—H1D_6 | 109.7 |
Cu3—Cu15—Cu14 | 91.03 (6) | C2_6—C1_6—H1E_6 | 109.7 |
Cu13—Cu15—Cu14 | 59.11 (6) | S1_6—C1_6—H1E_6 | 109.7 |
Cu12—Cu15—Cu14 | 116.88 (6) | H1D_6—C1_6—H1E_6 | 108.2 |
Cl13—Cu16—Cl12 | 116.04 (13) | C1_6—C2_6—N1_6 | 105.8 (14) |
Cl13—Cu16—Cl14 | 120.37 (12) | C1_6—C2_6—C3_6 | 109.7 (13) |
Cl12—Cu16—Cl14 | 117.17 (13) | N1_6—C2_6—C3_6 | 103.0 (11) |
Cl13—Cu16—Cl17 | 93.56 (10) | C1_6—C2_6—H2_6 | 112.6 |
Cl12—Cu16—Cl17 | 108.38 (10) | N1_6—C2_6—H2_6 | 112.6 |
Cl14—Cu16—Cl17 | 93.75 (10) | C3_6—C2_6—H2_6 | 112.6 |
Cl13—Cu16—Cu13 | 93.21 (9) | O1_6—C3_6—O2_6 | 128.3 (18) |
Cl12—Cu16—Cu13 | 48.55 (7) | O1_6—C3_6—C2_6 | 116.3 (11) |
Cl14—Cu16—Cu13 | 102.38 (8) | O2_6—C3_6—C2_6 | 115.4 (11) |
Cl17—Cu16—Cu13 | 156.21 (9) | H4A_6—O4_6—H4B_6 | 105.8 (3) |
Cu20—Cl17—Cu17 | 77.44 (9) | C1A_6—S1A_6—Cu13 | 75.8 (15) |
Cu20—Cl17—Cu16 | 154.44 (13) | C1A_6—S1A_6—Cu7 | 137 (2) |
Cu17—Cl17—Cu16 | 84.78 (10) | Cu13—S1A_6—Cu7 | 142.4 (15) |
Cu18—Cl18—Cu17 | 82.21 (10) | C1A_6—S1A_6—Cu8 | 124 (2) |
Cu19—Cl19—Cu17 | 81.85 (10) | Cu13—S1A_6—Cu8 | 95.0 (8) |
Cu28—Cl20—Cu27 | 78.24 (9) | Cu7—S1A_6—Cu8 | 81.2 (6) |
Cu21—Cl21—Cu18 | 67.43 (8) | C1A_6—S1A_6—Cu14 | 90.9 (17) |
Cu28—Cl22—Cu21 | 88.70 (9) | Cu13—S1A_6—Cu14 | 82.8 (7) |
Cu28—Cl22—Cu32iv | 78.91 (9) | Cu7—S1A_6—Cu14 | 79.0 (6) |
Cu21—Cl22—Cu32iv | 146.01 (11) | Cu8—S1A_6—Cu14 | 143.6 (15) |
Cu29—Cl23—Cu28 | 83.99 (10) | C2A_6—N1A_6—H1AA_6 | 109.5 |
Cu26—Cl24—Cu22 | 78.41 (9) | C2A_6—N1A_6—H1AB_6 | 109.5 |
Cu30—Cl25—Cu26 | 76.07 (9) | H1AA_6—N1A_6—H1AB_6 | 109.5 |
Cu30—Cl25—Cu26v | 146.40 (12) | C2A_6—N1A_6—H1AC_6 | 109.5 |
Cu26—Cl25—Cu26v | 76.32 (9) | H1AA_6—N1A_6—H1AC_6 | 109.5 |
Cu26—Cl27—Cu23 | 93.73 (11) | H1AB_6—N1A_6—H1AC_6 | 109.5 |
Cu32—Cl30—Cu25 | 99.77 (11) | C2A_6—C1A_6—S1A_6 | 106 (3) |
Cu31—Cl31—Cu32 | 81.30 (10) | C2A_6—C1A_6—Cu13 | 154 (3) |
Cu31—Cl31—Cu28vi | 148.72 (13) | S1A_6—C1A_6—Cu13 | 58.4 (11) |
Cu32—Cl31—Cu28vi | 75.18 (9) | C2A_6—C1A_6—H1BA_6 | 110.5 |
Cu24—Cl32—Cu32 | 81.82 (10) | S1A_6—C1A_6—H1BA_6 | 110.5 |
Cl19—Cu17—Cl18 | 119.80 (12) | Cu13—C1A_6—H1BA_6 | 63.0 |
Cl19—Cu17—Cl17 | 118.19 (11) | C2A_6—C1A_6—H1BB_6 | 110.5 |
Cl18—Cu17—Cl17 | 116.48 (12) | S1A_6—C1A_6—H1BB_6 | 110.5 |
Cl19—Cu17—Cl14 | 102.26 (10) | Cu13—C1A_6—H1BB_6 | 95.5 |
Cl18—Cu17—Cl14 | 97.50 (10) | H1BA_6—C1A_6—H1BB_6 | 108.7 |
Cl17—Cu17—Cl14 | 93.63 (10) | N1A_6—C2A_6—C1A_6 | 101 (3) |
Cl19—Cu17—Cu20 | 101.40 (9) | N1A_6—C2A_6—C3A_6 | 142 (4) |
Cl18—Cu17—Cu20 | 94.54 (9) | C1A_6—C2A_6—C3A_6 | 104 (3) |
Cl17—Cu17—Cu20 | 50.29 (7) | N1A_6—C2A_6—H2A_6 | 101.6 |
Cl14—Cu17—Cu20 | 143.34 (9) | C1A_6—C2A_6—H2A_6 | 101.6 |
Cl19—Cu17—Cu19 | 48.85 (7) | C3A_6—C2A_6—H2A_6 | 101.6 |
Cl18—Cu17—Cu19 | 103.89 (8) | O1A_6—C3A_6—O2A_6 | 129 (2) |
Cl17—Cu17—Cu19 | 95.15 (8) | O1A_6—C3A_6—C2A_6 | 115.2 (14) |
Cl14—Cu17—Cu19 | 150.15 (8) | O2A_6—C3A_6—C2A_6 | 115.3 (14) |
Cu20—Cu17—Cu19 | 55.61 (4) | C1_7—S1_7—Cu30 | 107.0 (3) |
Cl19—Cu17—Cu18 | 96.70 (8) | C1_7—S1_7—Cu29 | 119.8 (3) |
Cl18—Cu17—Cu18 | 48.61 (7) | Cu30—S1_7—Cu29 | 89.79 (10) |
Cl17—Cu17—Cu18 | 101.84 (8) | C1_7—S1_7—Cu22 | 101.1 (3) |
Cl14—Cu17—Cu18 | 146.12 (8) | Cu30—S1_7—Cu22 | 73.59 (8) |
Cu20—Cu17—Cu18 | 55.87 (4) | Cu29—S1_7—Cu22 | 138.90 (11) |
Cu19—Cu17—Cu18 | 58.51 (4) | C1_7—S1_7—Cu21 | 108.8 (3) |
S1_11—Cu18—S1_9 | 123.85 (11) | Cu30—S1_7—Cu21 | 136.47 (11) |
S1_11—Cu18—Cl18 | 125.71 (12) | Cu29—S1_7—Cu21 | 93.35 (10) |
S1_9—Cu18—Cl18 | 107.75 (11) | Cu22—S1_7—Cu21 | 75.88 (9) |
S1_11—Cu18—Cl21 | 98.07 (9) | C2_7—N1_7—H1A_7 | 109.5 |
S1_9—Cu18—Cl21 | 93.08 (9) | C2_7—N1_7—H1B_7 | 109.5 |
Cl18—Cu18—Cl21 | 94.64 (10) | H1A_7—N1_7—H1B_7 | 109.5 |
S1_11—Cu18—Cu20 | 101.28 (8) | C2_7—N1_7—H1C_7 | 109.5 |
S1_9—Cu18—Cu20 | 50.72 (7) | H1A_7—N1_7—H1C_7 | 109.5 |
Cl18—Cu18—Cu20 | 98.45 (9) | H1B_7—N1_7—H1C_7 | 109.5 |
Cl21—Cu18—Cu20 | 143.74 (8) | C2_7—C1_7—S1_7 | 116.2 (7) |
S1_11—Cu18—Cu21 | 97.71 (8) | C2_7—C1_7—H1AA_7 | 108.2 |
S1_9—Cu18—Cu21 | 49.99 (7) | S1_7—C1_7—H1AA_7 | 108.2 |
Cl18—Cu18—Cu21 | 130.42 (9) | C2_7—C1_7—H1AB_7 | 108.2 |
Cl21—Cu18—Cu21 | 52.36 (7) | S1_7—C1_7—H1AB_7 | 108.2 |
Cu20—Cu18—Cu21 | 94.60 (6) | H1AA_7—C1_7—H1AB_7 | 107.4 |
S1_11—Cu18—Cu19 | 50.05 (7) | C1_7—C2_7—N1_7 | 112.5 (7) |
S1_9—Cu18—Cu19 | 103.05 (8) | C1_7—C2_7—C3_7 | 111.4 (9) |
Cl18—Cu18—Cu19 | 106.13 (9) | N1_7—C2_7—C3_7 | 109.6 (7) |
Cl21—Cu18—Cu19 | 148.03 (7) | C1_7—C2_7—H2_7 | 107.7 |
Cu20—Cu18—Cu19 | 57.48 (4) | N1_7—C2_7—H2_7 | 107.7 |
Cu21—Cu18—Cu19 | 121.01 (6) | C3_7—C2_7—H2_7 | 107.7 |
S1_11—Cu18—Cu17 | 101.91 (8) | O1_7—C3_7—O2_7 | 127.9 (9) |
S1_9—Cu18—Cu17 | 100.34 (8) | O1_7—C3_7—C2_7 | 120.2 (9) |
Cl18—Cu18—Cu17 | 49.18 (7) | O2_7—C3_7—C2_7 | 111.9 (8) |
Cl21—Cu18—Cu17 | 143.70 (8) | C1_8—S1_8—Cu24 | 120.5 (4) |
Cu20—Cu18—Cu17 | 59.92 (5) | C1_8—S1_8—Cu27 | 101.0 (4) |
Cu21—Cu18—Cu17 | 150.31 (6) | Cu24—S1_8—Cu27 | 138.17 (14) |
Cu19—Cu18—Cu17 | 60.32 (4) | C1_8—S1_8—Cu29 | 112.0 (4) |
S1_12—Cu19—Cl19 | 121.19 (10) | Cu24—S1_8—Cu29 | 88.23 (11) |
S1_12—Cu19—S1_11 | 125.74 (11) | Cu27—S1_8—Cu29 | 80.61 (10) |
Cl19—Cu19—S1_11 | 110.75 (11) | C1_8—S1_8—Cu25 | 104.3 (4) |
S1_12—Cu19—Cu20 | 52.02 (7) | Cu24—S1_8—Cu25 | 86.31 (10) |
Cl19—Cu19—Cu20 | 106.47 (8) | Cu27—S1_8—Cu25 | 77.87 (9) |
S1_11—Cu19—Cu20 | 100.58 (8) | Cu29—S1_8—Cu25 | 140.61 (13) |
S1_12—Cu19—Cu23 | 96.96 (8) | C2_8—N1_8—H1A_8 | 109.5 |
Cl19—Cu19—Cu23 | 134.24 (9) | C2_8—N1_8—H1B_8 | 109.5 |
S1_11—Cu19—Cu23 | 50.44 (7) | H1A_8—N1_8—H1B_8 | 109.5 |
Cu20—Cu19—Cu23 | 117.31 (6) | C2_8—N1_8—H1C_8 | 109.5 |
S1_12—Cu19—Cu18 | 105.59 (8) | H1A_8—N1_8—H1C_8 | 109.5 |
Cl19—Cu19—Cu18 | 99.31 (8) | H1B_8—N1_8—H1C_8 | 109.5 |
S1_11—Cu19—Cu18 | 48.44 (7) | C2_8—C1_8—S1_8 | 113.3 (9) |
Cu20—Cu19—Cu18 | 58.27 (4) | C2_8—C1_8—H1AA_8 | 108.9 |
Cu23—Cu19—Cu18 | 92.90 (5) | S1_8—C1_8—H1AA_8 | 108.9 |
S1_12—Cu19—Cu17 | 100.71 (8) | C2_8—C1_8—H1AB_8 | 108.9 |
Cl19—Cu19—Cu17 | 49.31 (7) | S1_8—C1_8—H1AB_8 | 108.9 |
S1_11—Cu19—Cu17 | 101.30 (8) | H1AA_8—C1_8—H1AB_8 | 107.7 |
Cu20—Cu19—Cu17 | 60.49 (5) | C1_8—C2_8—N1_8 | 110.4 (11) |
Cu23—Cu19—Cu17 | 151.71 (6) | C1_8—C2_8—C3_8 | 111.0 (11) |
Cu18—Cu19—Cu17 | 61.16 (4) | N1_8—C2_8—C3_8 | 111.9 (10) |
S1_9—Cu20—S1_12 | 131.59 (10) | C1_8—C2_8—H2_8 | 107.8 |
S1_9—Cu20—Cl17 | 121.93 (10) | N1_8—C2_8—H2_8 | 107.8 |
S1_12—Cu20—Cl17 | 106.48 (9) | C3_8—C2_8—H2_8 | 107.8 |
S1_9—Cu20—Cu19 | 111.22 (8) | O1_8—C3_8—O2_8 | 121.3 (13) |
S1_12—Cu20—Cu19 | 52.45 (8) | O1_8—C3_8—C2_8 | 121.7 (12) |
Cl17—Cu20—Cu19 | 103.60 (8) | O2_8—C3_8—C2_8 | 116.9 (12) |
S1_9—Cu20—Cu18 | 52.97 (8) | C1_9—S1_9—Cu20 | 116.2 (3) |
S1_12—Cu20—Cu18 | 111.47 (9) | C1_9—S1_9—Cu27 | 110.3 (4) |
Cl17—Cu20—Cu18 | 111.36 (9) | Cu20—S1_9—Cu27 | 90.28 (10) |
Cu19—Cu20—Cu18 | 64.24 (5) | C1_9—S1_9—Cu18 | 107.3 (4) |
S1_9—Cu20—Cu17 | 105.73 (9) | Cu20—S1_9—Cu18 | 76.31 (9) |
S1_12—Cu20—Cu17 | 103.85 (9) | Cu27—S1_9—Cu18 | 142.24 (11) |
Cl17—Cu20—Cu17 | 52.28 (8) | C1_9—S1_9—Cu21 | 103.4 (3) |
Cu19—Cu20—Cu17 | 63.90 (5) | Cu20—S1_9—Cu21 | 138.21 (11) |
Cu18—Cu20—Cu17 | 64.21 (5) | Cu27—S1_9—Cu21 | 87.75 (10) |
S1_9—Cu20—Cu25 | 98.59 (8) | Cu18—S1_9—Cu21 | 80.08 (10) |
S1_12—Cu20—Cu25 | 49.91 (8) | C2_9—N1_9—H1A_9 | 109.5 |
Cl17—Cu20—Cu25 | 122.20 (9) | C2_9—N1_9—H1B_9 | 109.5 |
Cu19—Cu20—Cu25 | 96.60 (5) | H1A_9—N1_9—H1B_9 | 109.5 |
Cu18—Cu20—Cu25 | 126.17 (5) | C2_9—N1_9—H1C_9 | 109.5 |
Cu17—Cu20—Cu25 | 153.01 (6) | H1A_9—N1_9—H1C_9 | 109.5 |
S1_7—Cu21—S1_9 | 125.47 (10) | H1B_9—N1_9—H1C_9 | 109.5 |
S1_7—Cu21—Cl22 | 103.97 (9) | C2_9—C1_9—S1_9 | 115.2 (6) |
S1_9—Cu21—Cl22 | 112.63 (10) | C2_9—C1_9—H1D_9 | 108.5 |
S1_7—Cu21—Cl21 | 113.78 (10) | S1_9—C1_9—H1D_9 | 108.5 |
S1_9—Cu21—Cl21 | 99.74 (10) | C2_9—C1_9—H1DE_9 | 108.5 |
Cl22—Cu21—Cl21 | 98.17 (10) | S1_9—C1_9—H1DE_9 | 108.5 |
S1_7—Cu21—Cu22 | 51.90 (7) | H1D_9—C1_9—H1DE_9 | 107.5 |
S1_9—Cu21—Cu22 | 106.71 (8) | C1_9—C2_9—C3_9 | 110.2 (7) |
Cl22—Cu21—Cu22 | 140.56 (8) | C1_9—C2_9—N1_9 | 113.5 (8) |
Cl21—Cu21—Cu22 | 71.92 (7) | C3_9—C2_9—N1_9 | 108.8 (8) |
S1_7—Cu21—Cu18 | 113.33 (8) | C1_9—C2_9—H2_9 | 108.1 |
S1_9—Cu21—Cu18 | 49.93 (8) | C3_9—C2_9—H2_9 | 108.1 |
Cl22—Cu21—Cu18 | 141.89 (8) | N1_9—C2_9—H2_9 | 108.1 |
Cl21—Cu21—Cu18 | 60.22 (7) | O1_9—C3_9—O2_9 | 124.9 (9) |
Cu22—Cu21—Cu18 | 66.55 (4) | O1_9—C3_9—C2_9 | 116.5 (9) |
S1_11—Cu22—S1_7 | 136.31 (10) | O2_9—C3_9—C2_9 | 118.3 (10) |
S1_11—Cu22—Cl24 | 117.62 (11) | C1_10—S1_10—Cu31 | 102.0 (3) |
S1_7—Cu22—Cl24 | 106.06 (10) | C1_10—S1_10—Cu30 | 119.2 (3) |
S1_11—Cu22—Cu30 | 112.01 (8) | Cu31—S1_10—Cu30 | 138.57 (12) |
S1_7—Cu22—Cu30 | 52.69 (7) | C1_10—S1_10—Cu24 | 110.4 (4) |
Cl24—Cu22—Cu30 | 103.69 (8) | Cu31—S1_10—Cu24 | 79.16 (10) |
S1_11—Cu22—Cu21 | 102.36 (8) | Cu30—S1_10—Cu24 | 89.92 (11) |
S1_7—Cu22—Cu21 | 52.22 (7) | C1_10—S1_10—Cu23 | 107.6 (4) |
Cl24—Cu22—Cu21 | 120.35 (8) | Cu31—S1_10—Cu23 | 79.26 (10) |
Cu30—Cu22—Cu21 | 99.50 (6) | Cu30—S1_10—Cu23 | 84.02 (10) |
S1_11—Cu22—Cu26 | 107.03 (8) | Cu24—S1_10—Cu23 | 139.33 (12) |
S1_7—Cu22—Cu26 | 99.29 (7) | C2_10—N1_10—H1A_10 | 109.5 |
Cl24—Cu22—Cu26 | 50.68 (7) | C2_10—N1_10—H1B_10 | 109.5 |
Cu30—Cu22—Cu26 | 61.91 (4) | H1A_10—N1_10—H1B_10 | 109.5 |
Cu21—Cu22—Cu26 | 149.48 (6) | C2_10—N1_10—H1C_10 | 109.5 |
S1_11—Cu22—Cu23 | 50.00 (7) | H1A_10—N1_10—H1C_10 | 109.5 |
S1_7—Cu22—Cu23 | 110.93 (8) | H1B_10—N1_10—H1C_10 | 109.5 |
Cl24—Cu22—Cu23 | 114.70 (8) | C2_10—C1_10—S1_10 | 114.5 (6) |
Cu30—Cu22—Cu23 | 64.71 (5) | C2_10—C1_10—H1D_10 | 108.6 |
Cu21—Cu22—Cu23 | 124.92 (5) | S1_10—C1_10—H1D_10 | 108.6 |
Cu26—Cu22—Cu23 | 71.40 (4) | C2_10—C1_10—H1DE_10 | 108.6 |
S1_11—Cu23—S1_10 | 130.74 (11) | S1_10—C1_10—H1DE_10 | 108.6 |
S1_11—Cu23—Cl27 | 107.60 (11) | H1D_10—C1_10—H1DE_10 | 107.6 |
S1_10—Cu23—Cl27 | 106.22 (11) | N1_10—C2_10—C3_10 | 106.6 (8) |
S1_11—Cu23—Cl29 | 102.64 (11) | N1_10—C2_10—C1_10 | 112.5 (8) |
S1_10—Cu23—Cl29 | 105.62 (11) | C3_10—C2_10—C1_10 | 109.3 (7) |
Cl27—Cu23—Cl29 | 99.91 (11) | N1_10—C2_10—H2_10 | 109.5 |
S1_11—Cu23—Cu31 | 110.46 (8) | C3_10—C2_10—H2_10 | 109.5 |
S1_10—Cu23—Cu31 | 49.04 (7) | C1_10—C2_10—H2_10 | 109.5 |
Cl27—Cu23—Cu31 | 141.71 (9) | O1_10—C3_10—O2_10 | 125.8 (9) |
Cl29—Cu23—Cu31 | 67.92 (9) | O1_10—C3_10—C2_10 | 120.8 (10) |
S1_11—Cu23—Cu19 | 50.49 (7) | O2_10—C3_10—C2_10 | 113.4 (9) |
S1_10—Cu23—Cu19 | 112.11 (8) | C1_11—S1_11—Cu22 | 114.0 (3) |
Cl27—Cu23—Cu19 | 140.89 (10) | C1_11—S1_11—Cu18 | 113.2 (3) |
Cl29—Cu23—Cu19 | 62.83 (8) | Cu22—S1_11—Cu18 | 90.15 (10) |
Cu31—Cu23—Cu19 | 67.52 (5) | C1_11—S1_11—Cu23 | 105.6 (3) |
S1_11—Cu23—Cu22 | 48.18 (7) | Cu22—S1_11—Cu23 | 81.82 (9) |
S1_10—Cu23—Cu22 | 96.99 (8) | Cu18—S1_11—Cu23 | 140.22 (14) |
Cl27—Cu23—Cu22 | 91.03 (8) | C1_11—S1_11—Cu19 | 107.0 (3) |
Cl29—Cu23—Cu22 | 150.82 (10) | Cu22—S1_11—Cu19 | 138.06 (13) |
Cu31—Cu23—Cu22 | 117.61 (6) | Cu18—S1_11—Cu19 | 81.51 (9) |
Cu19—Cu23—Cu22 | 91.82 (5) | Cu23—S1_11—Cu19 | 79.07 (9) |
S1_11—Cu23—Cu30 | 99.64 (8) | C2_11—N1_11—H1A_11 | 109.5 |
S1_10—Cu23—Cu30 | 46.90 (7) | C2_11—N1_11—H1B_11 | 109.5 |
Cl27—Cu23—Cu30 | 88.51 (8) | H1A_11—N1_11—H1B_11 | 109.5 |
Cl29—Cu23—Cu30 | 152.44 (11) | C2_11—N1_11—H1C_11 | 109.5 |
Cu31—Cu23—Cu30 | 89.21 (6) | H1A_11—N1_11—H1C_11 | 109.5 |
Cu19—Cu23—Cu30 | 123.60 (6) | H1B_11—N1_11—H1C_11 | 109.5 |
Cu22—Cu23—Cu30 | 53.64 (4) | C2_11—C1_11—S1_11 | 116.1 (7) |
S1_8—Cu24—S1_10 | 128.15 (11) | C2_11—C1_11—H1AA_11 | 108.3 |
S1_8—Cu24—Cl32 | 122.91 (12) | S1_11—C1_11—H1AA_11 | 108.3 |
S1_10—Cu24—Cl32 | 108.09 (11) | C2_11—C1_11—H1AB_11 | 108.3 |
S1_8—Cu24—Cu31 | 104.05 (9) | S1_11—C1_11—H1AB_11 | 108.3 |
S1_10—Cu24—Cu31 | 50.24 (7) | H1AA_11—C1_11—H1AB_11 | 107.4 |
Cl32—Cu24—Cu31 | 104.50 (9) | C3_11—C2_11—N1_11 | 107.5 (8) |
S1_8—Cu24—Cu32 | 107.70 (9) | C3_11—C2_11—C1_11 | 110.2 (10) |
S1_10—Cu24—Cu32 | 97.64 (8) | N1_11—C2_11—C1_11 | 113.3 (8) |
Cl32—Cu24—Cu32 | 49.49 (7) | C3_11—C2_11—H2_11 | 108.6 |
Cu31—Cu24—Cu32 | 62.58 (5) | N1_11—C2_11—H2_11 | 108.6 |
S1_8—Cu25—S1_12 | 130.93 (11) | C1_11—C2_11—H2_11 | 108.6 |
S1_8—Cu25—Cl30 | 103.93 (11) | O1_11—C3_11—O2_11 | 121.8 (12) |
S1_12—Cu25—Cl30 | 108.56 (10) | O1_11—C3_11—C2_11 | 122.6 (10) |
S1_8—Cu25—Cl28 | 105.84 (11) | O2_11—C3_11—C2_11 | 115.0 (11) |
S1_12—Cu25—Cl28 | 105.10 (11) | C1_12—S1_12—Cu31 | 114.3 (3) |
Cl30—Cu25—Cl28 | 97.69 (10) | C1_12—S1_12—Cu20 | 109.0 (3) |
S1_8—Cu25—Cu27 | 50.11 (7) | Cu31—S1_12—Cu20 | 136.06 (11) |
S1_12—Cu25—Cu27 | 109.11 (8) | C1_12—S1_12—Cu19 | 115.8 (4) |
Cl30—Cu25—Cu27 | 142.27 (10) | Cu31—S1_12—Cu19 | 92.02 (11) |
Cl28—Cu25—Cu27 | 70.49 (8) | Cu20—S1_12—Cu19 | 75.54 (9) |
S1_8—Cu25—Cu31 | 98.45 (8) | C1_12—S1_12—Cu25 | 102.6 (4) |
S1_12—Cu25—Cu31 | 47.78 (7) | Cu31—S1_12—Cu25 | 82.12 (10) |
Cl30—Cu25—Cu31 | 88.80 (8) | Cu20—S1_12—Cu25 | 81.52 (10) |
Cl28—Cu25—Cu31 | 152.41 (10) | Cu19—S1_12—Cu25 | 139.87 (11) |
Cu27—Cu25—Cu31 | 118.57 (6) | C2_12—N1_12—H1A_12 | 109.5 |
S1_8—Cu25—Cu20 | 109.99 (8) | C2_12—N1_12—H1B_12 | 109.5 |
S1_12—Cu25—Cu20 | 48.57 (7) | H1A_12—N1_12—H1B_12 | 109.5 |
Cl30—Cu25—Cu20 | 146.00 (9) | C2_12—N1_12—H1C_12 | 109.5 |
Cl28—Cu25—Cu20 | 71.12 (9) | H1A_12—N1_12—H1C_12 | 109.5 |
Cu27—Cu25—Cu20 | 65.65 (5) | H1B_12—N1_12—H1C_12 | 109.5 |
Cu31—Cu25—Cu20 | 88.57 (5) | C2_12—C1_12—S1_12 | 114.9 (7) |
Cl24—Cu26—Cl27 | 120.65 (11) | C2_12—C1_12—H1AA_12 | 108.5 |
Cl24—Cu26—Cl25 | 118.76 (10) | S1_12—C1_12—H1AA_12 | 108.5 |
Cl27—Cu26—Cl25 | 114.22 (11) | C2_12—C1_12—H1AB_12 | 108.5 |
Cl24—Cu26—Cl25v | 96.60 (9) | S1_12—C1_12—H1AB_12 | 108.5 |
Cl27—Cu26—Cl25v | 98.93 (10) | H1AA_12—C1_12—H1AB_12 | 107.5 |
Cl25—Cu26—Cl25v | 99.93 (9) | N1_12—C2_12—C1_12 | 111.0 (8) |
Cl24—Cu26—Cu30 | 98.60 (8) | N1_12—C2_12—C3_12 | 109.5 (8) |
Cl27—Cu26—Cu30 | 94.15 (9) | C1_12—C2_12—C3_12 | 110.2 (9) |
Cl25—Cu26—Cu30 | 51.27 (7) | N1_12—C2_12—H2_12 | 108.7 |
Cl25v—Cu26—Cu30 | 151.19 (8) | C1_12—C2_12—H2_12 | 108.7 |
Cl24—Cu26—Cu22 | 50.91 (6) | C3_12—C2_12—H2_12 | 108.7 |
Cl27—Cu26—Cu22 | 94.55 (8) | O1_12—C3_12—O2_12 | 126.1 (10) |
Cl25—Cu26—Cu22 | 101.78 (7) | O1_12—C3_12—C2_12 | 118.2 (10) |
Cl25v—Cu26—Cu22 | 146.94 (8) | O2_12—C3_12—C2_12 | 115.7 (9) |
Cu30—Cu26—Cu22 | 55.85 (4) | H1A_13—O1_13—H1B_13 | 112 (5) |
Cl24—Cu26—Cu26v | 101.19 (7) | | |
| | | |
Cu5—S1_1—C1_1—C2_1 | 173 (2) | Cu13—S1A_6—C1A_6—C2A_6 | −157 (3) |
Cu10—S1_1—C1_1—C2_1 | 89 (3) | Cu7—S1A_6—C1A_6—C2A_6 | 46 (4) |
Cu8—S1_1—C1_1—C2_1 | −10 (3) | Cu8—S1A_6—C1A_6—C2A_6 | −70 (3) |
Cu6—S1_1—C1_1—C2_1 | −108 (3) | Cu14—S1A_6—C1A_6—C2A_6 | 121 (2) |
S1_1—C1_1—C2_1—C3_1 | 166.7 (19) | Cu7—S1A_6—C1A_6—Cu13 | −157 (2) |
S1_1—C1_1—C2_1—N1_1 | −74 (3) | Cu8—S1A_6—C1A_6—Cu13 | 86.5 (14) |
C1_1—C2_1—C3_1—O1_1 | 140 (3) | Cu14—S1A_6—C1A_6—Cu13 | −82.4 (8) |
N1_1—C2_1—C3_1—O1_1 | 19 (3) | S1A_6—C1A_6—C2A_6—N1A_6 | −81 (5) |
C1_1—C2_1—C3_1—O2_1 | −35 (3) | Cu13—C1A_6—C2A_6—N1A_6 | −131 (6) |
N1_1—C2_1—C3_1—O2_1 | −156 (2) | S1A_6—C1A_6—C2A_6—C3A_6 | 128 (4) |
Cu8—S1A_1—C1A_1—C2A_1 | 81 (6) | Cu13—C1A_6—C2A_6—C3A_6 | 79 (7) |
Cu6—S1A_1—C1A_1—C2A_1 | −24 (7) | N1A_6—C2A_6—C3A_6—O1A_6 | 77 (10) |
Cu10—S1A_1—C1A_1—C2A_1 | 177 (5) | C1A_6—C2A_6—C3A_6—O1A_6 | −154 (4) |
Cu5—S1A_1—C1A_1—C2A_1 | −103 (6) | N1A_6—C2A_6—C3A_6—O2A_6 | −106 (10) |
S1A_1—C1A_1—C2A_1—N1A_1 | −78 (6) | C1A_6—C2A_6—C3A_6—O2A_6 | 23 (4) |
S1A_1—C1A_1—C2A_1—C3A_1 | 147 (5) | Cu30—S1_7—C1_7—C2_7 | 110.9 (6) |
C1A_1—C2A_1—C3A_1—O1A_1 | 107 (7) | Cu29—S1_7—C1_7—C2_7 | 11.1 (8) |
N1A_1—C2A_1—C3A_1—O1A_1 | −25 (7) | Cu22—S1_7—C1_7—C2_7 | −173.0 (6) |
C1A_1—C2A_1—C3A_1—O2A_1 | −71 (8) | Cu21—S1_7—C1_7—C2_7 | −94.3 (6) |
N1A_1—C2A_1—C3A_1—O2A_1 | 157 (4) | S1_7—C1_7—C2_7—N1_7 | −67.5 (9) |
Cu5—S1_2—C1_2—C2_2 | 79.5 (10) | S1_7—C1_7—C2_7—C3_7 | 169.0 (7) |
Cu2—S1_2—C1_2—C2_2 | −24.2 (11) | C1_7—C2_7—C3_7—O1_7 | 129.1 (10) |
Cu3—S1_2—C1_2—C2_2 | −114.6 (9) | N1_7—C2_7—C3_7—O1_7 | 4.0 (14) |
Cu12—S1_2—C1_2—C2_2 | 161.2 (9) | C1_7—C2_7—C3_7—O2_7 | −50.7 (11) |
S1_2—C1_2—C2_2—C3_2 | 163.3 (12) | N1_7—C2_7—C3_7—O2_7 | −175.7 (9) |
S1_2—C1_2—C2_2—N1_2 | −73.6 (15) | Cu24—S1_8—C1_8—C2_8 | −2.2 (11) |
C1_2—C2_2—C3_2—O1_2 | 141 (2) | Cu27—S1_8—C1_8—C2_8 | −176.5 (8) |
N1_2—C2_2—C3_2—O1_2 | 14 (3) | Cu29—S1_8—C1_8—C2_8 | 99.3 (9) |
C1_2—C2_2—C3_2—O2_2 | −25 (3) | Cu25—S1_8—C1_8—C2_8 | −96.3 (9) |
N1_2—C2_2—C3_2—O2_2 | −152 (2) | S1_8—C1_8—C2_8—N1_8 | −71.9 (12) |
Cu4—S1_3—C1_3—C2_3 | −6.5 (11) | S1_8—C1_8—C2_8—C3_8 | 163.4 (9) |
Cu7—S1_3—C1_3—C2_3 | 86.9 (9) | C1_8—C2_8—C3_8—O1_8 | 114.5 (17) |
Cu2—S1_3—C1_3—C2_3 | −88.6 (9) | N1_8—C2_8—C3_8—O1_8 | −9 (2) |
Cu6—S1_3—C1_3—C2_3 | −174.8 (8) | C1_8—C2_8—C3_8—O2_8 | −63.2 (18) |
S1_3—C1_3—C2_3—N1_3 | −64.4 (11) | N1_8—C2_8—C3_8—O2_8 | 173.0 (14) |
S1_3—C1_3—C2_3—C3_3 | 174.3 (8) | Cu20—S1_9—C1_9—C2_9 | −10.2 (10) |
N1_3—C2_3—C3_3—O2_3 | −3.6 (12) | Cu27—S1_9—C1_9—C2_9 | 90.7 (8) |
C1_3—C2_3—C3_3—O2_3 | 119.2 (11) | Cu18—S1_9—C1_9—C2_9 | −93.1 (8) |
N1_3—C2_3—C3_3—O1_3 | 174.8 (8) | Cu21—S1_9—C1_9—C2_9 | −176.7 (7) |
C1_3—C2_3—C3_3—O1_3 | −62.4 (12) | S1_9—C1_9—C2_9—C3_9 | 176.4 (8) |
Cu15—S1_4—C1_4—C2_4 | −3.7 (12) | S1_9—C1_9—C2_9—N1_9 | −61.3 (10) |
Cu10—S1_4—C1_4—C2_4 | 177.8 (9) | C1_9—C2_9—C3_9—O1_9 | −57.1 (13) |
Cu12—S1_4—C1_4—C2_4 | 92.3 (9) | N1_9—C2_9—C3_9—O1_9 | 177.9 (9) |
Cu13—S1_4—C1_4—C2_4 | −94.7 (10) | C1_9—C2_9—C3_9—O2_9 | 116.8 (11) |
S1_4—C1_4—C2_4—C3_4 | 167.2 (10) | N1_9—C2_9—C3_9—O2_9 | −8.2 (12) |
S1_4—C1_4—C2_4—N1_4 | −70.6 (12) | Cu31—S1_10—C1_10—C2_10 | 176.7 (7) |
N1_4—C2_4—C3_4—O1_4 | 18.0 (18) | Cu30—S1_10—C1_10—C2_10 | −8.0 (10) |
C1_4—C2_4—C3_4—O1_4 | 141.5 (14) | Cu24—S1_10—C1_10—C2_10 | 93.9 (8) |
N1_4—C2_4—C3_4—O2_4 | −157.4 (12) | Cu23—S1_10—C1_10—C2_10 | −100.9 (8) |
C1_4—C2_4—C3_4—O2_4 | −33.9 (18) | S1_10—C1_10—C2_10—N1_10 | −61.7 (10) |
Cu15—S1_5—C1_5—C2_5 | −78 (3) | S1_10—C1_10—C2_10—C3_10 | −179.8 (7) |
Cu14—S1_5—C1_5—C2_5 | 21 (4) | N1_10—C2_10—C3_10—O1_10 | −6.8 (12) |
Cu3—S1_5—C1_5—C2_5 | −164 (3) | C1_10—C2_10—C3_10—O1_10 | 115.0 (10) |
Cu4—S1_5—C1_5—C2_5 | 114 (3) | N1_10—C2_10—C3_10—O2_10 | 175.3 (8) |
S1_5—C1_5—C2_5—C3_5 | 161 (2) | C1_10—C2_10—C3_10—O2_10 | −62.9 (12) |
S1_5—C1_5—C2_5—N1_5 | −73 (3) | Cu22—S1_11—C1_11—C2_11 | 73.4 (8) |
C1_5—C2_5—C3_5—O1_5 | −44 (3) | Cu18—S1_11—C1_11—C2_11 | −27.8 (9) |
N1_5—C2_5—C3_5—O1_5 | −170 (2) | Cu23—S1_11—C1_11—C2_11 | 161.2 (7) |
C1_5—C2_5—C3_5—O2_5 | 144 (3) | Cu19—S1_11—C1_11—C2_11 | −115.7 (7) |
N1_5—C2_5—C3_5—O2_5 | 18 (3) | S1_11—C1_11—C2_11—C3_11 | 162.7 (7) |
S1A_5—C1A_5—C2A_5—N1A_5 | −73 (3) | S1_11—C1_11—C2_11—N1_11 | −76.8 (10) |
S1A_5—C1A_5—C2A_5—C3A_5 | 166 (2) | N1_11—C2_11—C3_11—O1_11 | −4.1 (18) |
N1A_5—C2A_5—C3A_5—O2A_5 | 24 (4) | C1_11—C2_11—C3_11—O1_11 | 119.8 (14) |
C1A_5—C2A_5—C3A_5—O2A_5 | 139 (3) | N1_11—C2_11—C3_11—O2_11 | 167.0 (12) |
N1A_5—C2A_5—C3A_5—O1A_5 | −158 (3) | C1_11—C2_11—C3_11—O2_11 | −69.1 (14) |
C1A_5—C2A_5—C3A_5—O1A_5 | −43 (3) | Cu31—S1_12—C1_12—C2_12 | 83.5 (7) |
Cu13—S1_6—C1_6—C2_6 | −8.7 (14) | Cu20—S1_12—C1_12—C2_12 | −104.3 (7) |
Cu7—S1_6—C1_6—C2_6 | −177.8 (11) | Cu19—S1_12—C1_12—C2_12 | −21.6 (8) |
Cu8—S1_6—C1_6—C2_6 | 99.0 (12) | Cu25—S1_12—C1_12—C2_12 | 170.4 (6) |
Cu14—S1_6—C1_6—C2_6 | −97.9 (12) | S1_12—C1_12—C2_12—N1_12 | −69.9 (10) |
S1_6—C1_6—C2_6—N1_6 | −80.6 (15) | S1_12—C1_12—C2_12—C3_12 | 168.6 (7) |
S1_6—C1_6—C2_6—C3_6 | 168.9 (11) | N1_12—C2_12—C3_12—O1_12 | −3.2 (17) |
C1_6—C2_6—C3_6—O1_6 | 129 (2) | C1_12—C2_12—C3_12—O1_12 | 119.2 (13) |
N1_6—C2_6—C3_6—O1_6 | 17 (3) | N1_12—C2_12—C3_12—O2_12 | 175.4 (11) |
C1_6—C2_6—C3_6—O2_6 | −52 (3) | C1_12—C2_12—C3_12—O2_12 | −62.3 (14) |
N1_6—C2_6—C3_6—O2_6 | −165 (2) | | |
Symmetry codes: (i) −x+1/2, y−1/2, −z+1; (ii) −x, y, −z+1; (iii) −x+1/2, y+1/2, −z+1; (iv) −x+1/2, y+1/2, −z; (v) −x+1, y, −z; (vi) −x+1/2, y−1/2, −z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N1_1—H1A_1···Cl6 | 0.91 | 2.73 | 3.554 (19) | 151 |
N1_1—H1A_1···Cl16 | 0.91 | 2.66 | 3.148 (16) | 115 |
N1_1—H1B_1···Cl3iii | 0.91 | 2.81 | 3.42 (2) | 126 |
N1A_1—H1AA_1···Cl7 | 0.91 | 2.74 | 3.34 (4) | 125 |
N1A_1—H1AA_1···Cl9 | 0.91 | 2.54 | 3.28 (3) | 138 |
N1_2—H1A_2···Cl4 | 0.91 | 2.78 | 3.395 (15) | 126 |
N1_2—H1A_2···O2A_5iii | 0.91 | 2.48 | 3.04 (2) | 120 |
N1_2—H1C_2···Cl5 | 0.91 | 2.19 | 3.101 (15) | 175 |
N1_3—H1A_3···Cl10 | 0.91 | 2.69 | 3.592 (9) | 171 |
N1_3—H1B_3···O2_3 | 0.91 | 2.13 | 2.605 (10) | 112 |
N1_3—H1C_3···Cl2 | 0.91 | 2.53 | 3.306 (8) | 143 |
N1_3—H1C_3···Cl11 | 0.91 | 2.68 | 3.228 (9) | 120 |
N1_4—H1B_4···Cl15 | 0.91 | 2.44 | 3.199 (10) | 141 |
N1_4—H1B_4···S1_4 | 0.91 | 2.82 | 3.300 (10) | 114 |
N1_5—H1B_5···O2_12 | 0.91 | 2.36 | 3.14 (3) | 144 |
N1_5—H1C_5···Cl11 | 0.91 | 2.76 | 3.46 (2) | 134 |
N1_5—H1C_5···Cl13 | 0.91 | 2.49 | 3.24 (2) | 139 |
N1A_5—H1A2_5···Cl2 | 0.91 | 2.74 | 3.46 (2) | 137 |
N1A_5—H1A2_5···Cl11 | 0.91 | 2.42 | 2.99 (2) | 121 |
N1A_5—H1A2_5···S1A_5 | 0.91 | 2.68 | 3.22 (4) | 119 |
N1A_5—H1A3_5···Cl4i | 0.91 | 2.82 | 3.49 (3) | 132 |
N1_6—H1B_6···O3_6 | 0.91 | 1.92 | 2.70 (3) | 142 |
N1_6—H1C_6···Cl16 | 0.91 | 2.53 | 3.311 (16) | 145 |
N1_6—H1C_6···S1_6 | 0.91 | 2.89 | 3.330 (16) | 111 |
N1A_6—H1AC_6···Cl11 | 0.91 | 2.74 | 3.60 (7) | 158 |
N1_7—H1B_7···Cl23 | 0.91 | 2.77 | 3.435 (9) | 131 |
N1_7—H1B_7···Cl26 | 0.91 | 2.58 | 3.315 (9) | 138 |
N1_7—H1C_7···O1_13 | 0.91 | 1.99 | 2.803 (12) | 148 |
N1_8—H1C_8···Cl26 | 0.91 | 2.51 | 3.370 (12) | 158 |
N1_8—H1C_8···S1_8 | 0.91 | 2.83 | 3.286 (13) | 112 |
N1_9—H1A_9···Cl20 | 0.91 | 2.85 | 3.585 (9) | 139 |
N1_9—H1A_9···O1_10iv | 0.91 | 2.12 | 2.796 (11) | 130 |
N1_9—H1B_9···O4_6 | 0.91 | 2.01 | 2.86 (3) | 154 |
N1_9—H1C_9···Cl17 | 0.91 | 2.79 | 3.348 (9) | 121 |
N1_9—H1C_9···Cl28 | 0.91 | 2.45 | 3.211 (9) | 142 |
N1_10—H1B_10···Cl25 | 0.91 | 2.77 | 3.239 (9) | 113 |
N1_10—H1B_10···Cl26 | 0.91 | 2.57 | 3.363 (8) | 146 |
N1_10—H1C_10···O2_9vi | 0.91 | 2.15 | 2.856 (12) | 134 |
N1_11—H1A_11···O1_13v | 0.91 | 2.08 | 2.971 (13) | 167 |
N1_11—H1C_11···Cl21 | 0.91 | 2.61 | 3.362 (10) | 141 |
N1_11—H1C_11···Cl24 | 0.91 | 2.61 | 3.235 (9) | 126 |
N1_12—H1A_12···Cl31 | 0.91 | 2.92 | 3.387 (9) | 113 |
N1_12—H1C_12···Cl29 | 0.91 | 2.44 | 3.316 (9) | 161 |
O4_6—H4B_6···Cl12 | 0.84 (1) | 2.89 (10) | 3.32 (3) | 114 (8) |
O4_6—H4B_6···O3_6 | 0.84 (1) | 1.76 (7) | 2.51 (4) | 148 (10) |
O1_13—H1A_13···Cl25 | 0.82 (3) | 2.97 (3) | 3.501 (9) | 125 (2) |
Symmetry codes: (i) −x+1/2, y−1/2, −z+1; (iii) −x+1/2, y+1/2, −z+1; (iv) −x+1/2, y+1/2, −z; (v) −x+1, y, −z; (vi) −x+1/2, y−1/2, −z. |
Comparison of infrared band assignments (cm-1) for 1 and
L-cysteine hydrochloride, L-CysH2·HCl (Dokken et
al., 2009) top1 | L-CysH2·HCl | Assignment |
776 w | 770 w | γ CH2 |
819 w | 839 w | δ COO- |
871 mw | 868 mw | ν CC, δ COO- |
944 w | 929 w | ν CN, ν CC |
1060 mw | 1058 mw | ν CN, ν CC |
1127 mw | 1141 mw | NH3+ |
1203 s | 1201 s | ν CO, δ OH (COOH) |
1247 mw | 1272 w | γ CH2 |
1317 w | 1344 w | δ CH |
1415 m | 1427 m | δ as CH3, δ CH2 |
1484 s | 1477 sh | – |
1574 mw | 1571 mw | δ as NH3+, ν as COO- |
1601 sh | 1619 w | δ as NH3+, ν as COO- |
1724 vs | 1743 vs | ν CO |
1968 w | – | – |
2641 sh | 2645 w | ν CH2 |
2923 s | 2943 sh | ν NH3+, ν CH2, ν CH3 |
3011 s | 3051 sh | ν NH3+ |
3453 m | – | – |