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A cluster containing copper(I), L-cysteine and chloride ions was synthesized and characterized by X-ray diffraction and FTIR spectroscopy.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989021002012/hb7953sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989021002012/hb7953Isup2.hkl
Contains datablock I

cdx

Chemdraw file https://doi.org/10.1107/S2056989021002012/hb7953Isup4.cdx
Supplementary material

txt

Text file https://doi.org/10.1107/S2056989021002012/hb7953sup3.txt
Author's response to referees comments for previous submission ZL2796.

CCDC reference: 2064015

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](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

Computing details top

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-µ3-chlorido-deca-µ2-chlorido-dichloridohexakis(µ4-L-cysteinato)hexadecacopper] polyhydrate] top
Crystal data top
[Cu32Cl32(C3H6NO2S)12]·2.68H1.97OF(000) = 8986
Mr = 4643.74Dx = 1.648 Mg m3
Monoclinic, C2Mo Kα radiation, λ = 0.71073 Å
a = 29.4665 (14) ÅCell parameters from 9656 reflections
b = 22.1299 (11) Åθ = 2.3–27.0°
c = 28.9371 (14) ŵ = 4.18 mm1
β = 97.3964 (14)°T = 100 K
V = 18712.6 (16) Å3Block, colourless
Z = 40.36 × 0.31 × 0.13 mm
Data collection top
Bruker PHOTON100
diffractometer
33050 independent reflections
Radiation source: IµS micro-focus sealed tube, multilayer optics26149 reflections with I > 2σ(I)
Detector resolution: 10.4167 pixels mm-1Rint = 0.050
φ and ω scansθmax = 25.0°, θmin = 1.4°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2016)
h = 3535
Tmin = 0.487, Tmax = 0.746k = 2626
189540 measured reflectionsl = 3434
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.041H 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 reflectionsΔρmax = 0.56 e Å3
1568 parametersΔρmin = 0.74 e Å3
1778 restraintsAbsolute structure: Flack x determined using 10959 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
Primary atom site location: dualAbsolute 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
xyzUiso*/UeqOcc. (<1)
Cu10.23519 (5)0.31230 (6)0.54032 (5)0.0579 (4)
Cu20.20172 (5)0.44258 (8)0.54083 (5)0.0691 (5)
Cu30.26766 (5)0.41381 (6)0.47398 (5)0.0672 (5)
Cu40.17391 (5)0.36921 (6)0.46655 (5)0.0559 (4)
Cu50.21846 (5)0.58001 (6)0.51074 (5)0.0567 (4)
Cu60.13091 (5)0.53887 (6)0.51306 (6)0.0630 (5)
Cu70.09631 (5)0.44665 (8)0.42588 (6)0.0798 (5)
Cu80.10651 (7)0.57526 (9)0.40780 (7)0.0977 (7)
Cu90.02387 (5)0.54135 (7)0.45601 (6)0.0745 (5)
Cu100.20700 (6)0.61803 (6)0.41657 (6)0.0698 (5)
Cu110.28239 (5)0.67012 (6)0.48669 (5)0.0626 (5)
Cu120.28192 (5)0.54007 (6)0.45474 (5)0.0614 (4)
Cu130.17952 (6)0.53201 (8)0.33686 (5)0.0785 (5)
Cu140.15793 (5)0.40690 (7)0.36370 (5)0.0695 (5)
Cu150.25597 (7)0.45178 (6)0.37674 (6)0.0824 (6)
Cu160.20923 (6)0.43008 (6)0.27659 (5)0.0651 (5)
Cl170.22173 (9)0.37582 (11)0.19939 (9)0.0545 (7)
Cl180.34231 (11)0.45854 (12)0.21509 (10)0.0665 (8)
Cl190.33498 (9)0.28328 (11)0.24565 (9)0.0570 (7)
Cl200.19600 (9)0.48492 (10)0.00147 (9)0.0517 (7)
Cl210.40264 (9)0.49108 (12)0.11204 (9)0.0552 (7)
Cl220.32955 (9)0.54141 (10)0.00565 (9)0.0505 (6)
Cl230.27217 (9)0.44123 (11)0.09437 (9)0.0510 (6)
Cl240.48113 (8)0.37736 (11)0.06546 (9)0.0475 (6)
Cl250.44196 (8)0.25954 (10)0.03622 (9)0.0457 (6)
Cl260.31903 (10)0.28123 (11)0.09826 (9)0.0569 (7)
Cl270.46038 (9)0.20465 (13)0.09290 (11)0.0633 (8)
Cl280.15872 (11)0.35724 (12)0.07666 (11)0.0684 (8)
Cl290.36295 (11)0.16125 (14)0.15790 (12)0.0724 (9)
Cl300.16584 (9)0.20464 (11)0.03029 (10)0.0576 (7)
Cl310.26426 (9)0.09887 (10)0.07751 (9)0.0544 (7)
Cl320.24954 (9)0.15419 (10)0.05720 (9)0.0499 (7)
Cu170.29960 (5)0.37517 (6)0.23092 (5)0.0575 (4)
Cu180.34600 (5)0.40742 (6)0.14677 (5)0.0554 (4)
Cu190.32706 (5)0.27978 (6)0.16614 (5)0.0544 (4)
Cu200.25792 (4)0.35959 (5)0.13493 (4)0.0491 (4)
Cu210.34111 (5)0.45217 (6)0.05047 (5)0.0597 (5)
Cu220.40555 (4)0.36029 (5)0.07127 (4)0.0449 (4)
Cu230.38409 (5)0.23608 (6)0.09839 (5)0.0588 (4)
Cu240.27759 (5)0.23655 (6)0.01539 (6)0.0726 (5)
Cu250.21648 (5)0.28572 (6)0.05507 (5)0.0591 (4)
Cu260.47292 (4)0.27944 (6)0.04148 (5)0.0530 (4)
Cu270.24038 (5)0.40504 (5)0.03107 (5)0.0531 (4)
Cu280.26203 (5)0.50137 (6)0.02970 (5)0.0547 (4)
Cu290.29722 (5)0.37054 (8)0.03934 (5)0.0725 (5)
Cu300.37891 (4)0.28444 (5)0.00011 (5)0.0526 (4)
Cu310.29053 (5)0.19625 (5)0.07819 (5)0.0558 (4)
Cu320.21772 (5)0.13500 (6)0.01025 (5)0.0584 (4)
Cl10.21146 (14)0.37186 (13)0.59869 (11)0.0872 (11)
Cl20.17357 (9)0.26957 (10)0.49121 (10)0.0506 (7)
Cl30.30254 (9)0.33463 (13)0.51603 (12)0.0676 (8)
Cl40.25123 (12)0.65910 (13)0.55372 (10)0.0698 (9)
Cl50.16698 (12)0.54014 (15)0.59363 (11)0.0775 (9)
Cl60.24411 (10)0.71154 (11)0.41794 (10)0.0596 (7)
Cl70.05734 (10)0.56982 (13)0.52772 (12)0.0727 (9)
Cl80.34112 (11)0.60748 (13)0.47090 (12)0.0725 (9)
Cl90.03342 (11)0.60746 (15)0.39359 (13)0.0813 (10)
Cl100.01797 (10)0.44353 (12)0.42994 (12)0.0674 (8)
Cl110.09607 (10)0.32954 (13)0.39005 (11)0.0674 (8)
Cl120.19252 (11)0.52940 (12)0.26019 (10)0.0651 (8)
Cl130.14881 (11)0.37007 (14)0.28865 (10)0.0691 (8)
Cl140.28293 (10)0.40796 (12)0.31312 (9)0.0584 (7)
Cl150.34099 (11)0.44163 (14)0.43265 (11)0.0729 (8)
Cl160.14480 (14)0.65016 (15)0.33655 (12)0.0871 (11)
S1_10.1561 (9)0.6131 (9)0.4672 (12)0.052 (3)0.658 (9)
O1_10.0759 (5)0.8191 (6)0.4557 (6)0.113 (5)0.658 (9)
O2_10.0863 (8)0.7659 (9)0.5246 (7)0.118 (5)0.658 (9)
N1_10.1252 (7)0.7406 (8)0.4156 (6)0.111 (6)0.658 (9)
H1A_10.1511610.7198060.4120190.166*0.658 (9)
H1B_10.1316090.7808280.4177920.166*0.658 (9)
H1C_10.1037870.7338530.3905380.166*0.658 (9)
C1_10.1448 (12)0.6878 (13)0.4909 (10)0.070 (4)0.658 (9)
H1D_10.1364530.6831680.5227500.084*0.658 (9)
H1E_10.1727900.7128140.4927890.084*0.658 (9)
C2_10.1065 (7)0.7191 (7)0.4607 (6)0.080 (4)0.658 (9)
H2_10.0814620.6891750.4518120.096*0.658 (9)
C3_10.0861 (7)0.7744 (8)0.4811 (7)0.090 (4)0.658 (9)
S1A_10.1520 (18)0.6071 (19)0.464 (2)0.059 (5)0.342 (9)
O1A_10.0945 (11)0.8049 (13)0.5349 (12)0.105 (7)0.342 (9)
O2A_10.1397 (11)0.7542 (13)0.5775 (12)0.101 (8)0.342 (9)
N1A_10.0682 (12)0.7037 (16)0.4767 (13)0.103 (7)0.342 (9)
H1AA_10.0614180.6649400.4679330.154*0.342 (9)
H1AB_10.0711440.7264520.4511030.154*0.342 (9)
H1AC_10.0452930.7189960.4915690.154*0.342 (9)
C1A_10.140 (2)0.685 (3)0.483 (2)0.070 (4)0.342 (9)
H1BA_10.1693340.7005920.4980290.084*0.342 (9)
H1BB_10.1329590.7080720.4533910.084*0.342 (9)
C2A_10.1108 (13)0.7049 (16)0.5080 (15)0.080 (4)0.342 (9)
H2A_10.1071820.6699490.5291610.096*0.342 (9)
C3A_10.1142 (19)0.759 (2)0.542 (2)0.089 (5)0.342 (9)
S1_20.26016 (10)0.49555 (12)0.51876 (9)0.0543 (7)
O1_20.3397 (6)0.4979 (8)0.6846 (5)0.194 (7)
O2_20.3717 (6)0.4512 (8)0.6279 (5)0.207 (7)
N1_20.2702 (5)0.5443 (6)0.6317 (5)0.134 (5)
H1A_20.2836160.5796450.6246470.202*
H1B_20.2718270.5405740.6631350.202*
H1C_20.2403930.5442650.6187450.202*
C1_20.3100 (4)0.4995 (7)0.5638 (4)0.087 (3)
H1AA_20.3323320.4678940.5579370.104*
H1AB_20.3250320.5393300.5623320.104*
C2_20.2956 (5)0.4905 (7)0.6119 (4)0.113 (4)
H2_20.2748030.4546900.6103150.136*
C3_20.3374 (6)0.4757 (9)0.6452 (5)0.139 (5)
S1_30.13160 (9)0.43683 (12)0.49842 (10)0.0559 (8)
O1_30.0699 (3)0.3400 (3)0.6162 (3)0.064 (2)
O2_30.0193 (3)0.2967 (3)0.5619 (3)0.062 (2)
N1_30.0668 (3)0.3145 (4)0.4932 (3)0.060 (2)
H1A_30.0521310.3439360.4751200.091*
H1B_30.0466520.2846370.4978540.091*
H1C_30.0897990.2988640.4786030.091*
C1_30.0914 (4)0.4085 (4)0.5362 (4)0.058 (3)
H1D_30.1009980.4236640.5681130.069*
H1DE_30.0608960.4259450.5255030.069*
C2_30.0863 (3)0.3404 (4)0.5387 (3)0.054 (3)
H2_30.1171070.3221640.5481520.064*
C3_30.0555 (3)0.3246 (4)0.5750 (4)0.053 (3)
S1_40.24826 (10)0.55195 (11)0.38094 (10)0.0555 (8)
O1_40.3746 (4)0.5903 (4)0.2768 (4)0.099 (3)
O2_40.3076 (4)0.6387 (5)0.2617 (3)0.100 (3)
N1_40.3531 (4)0.5391 (5)0.3535 (3)0.086 (3)
H1A_40.3653530.5064140.3406400.128*
H1B_40.3422950.5279120.3803340.128*
H1C_40.3750560.5679340.3600140.128*
C1_40.2815 (4)0.5998 (4)0.3464 (4)0.070 (4)
H1AA_40.2602300.6230590.3238060.085*
H1AB_40.2993310.6290540.3673220.085*
C2_40.3144 (4)0.5642 (5)0.3198 (4)0.076 (4)
H2_40.2971160.5292010.3043790.091*
C3_40.3353 (5)0.5980 (6)0.2830 (5)0.085 (4)
S1_50.2212 (13)0.3822 (12)0.4101 (14)0.042 (3)0.549 (19)
O1_50.3101 (6)0.2390 (8)0.3591 (7)0.065 (4)0.549 (19)
O2_50.2538 (7)0.1796 (7)0.3275 (7)0.070 (4)0.549 (19)
N1_50.1852 (7)0.2529 (8)0.3495 (9)0.070 (5)0.549 (19)
H1A_50.1798360.2331800.3758270.105*0.549 (19)
H1B_50.1813300.2268630.3249190.105*0.549 (19)
H1C_50.1651450.2841840.3439730.105*0.549 (19)
C1_50.2459 (11)0.3084 (13)0.4011 (10)0.048 (4)0.549 (19)
H1AA_50.2795750.3127450.4066700.058*0.549 (19)
H1AB_50.2371150.2810740.4255760.058*0.549 (19)
C2_50.2343 (7)0.2773 (8)0.3556 (7)0.053 (3)0.549 (19)
H2_50.2361550.3081720.3306860.063*0.549 (19)
C3_50.2687 (7)0.2277 (8)0.3484 (9)0.056 (4)0.549 (19)
S1A_50.2191 (17)0.3740 (15)0.4142 (18)0.047 (4)0.451 (19)
O1A_50.2899 (9)0.2343 (11)0.3394 (8)0.062 (5)0.451 (19)
O2A_50.2275 (9)0.1722 (9)0.3300 (8)0.067 (5)0.451 (19)
N1A_50.1740 (8)0.2498 (11)0.3727 (9)0.065 (5)0.451 (19)
H1A1_50.1502340.2501760.3492890.097*0.451 (19)
H1A2_50.1676560.2748710.3959680.097*0.451 (19)
H1A3_50.1782720.2115650.3840060.097*0.451 (19)
C1A_50.2514 (16)0.3002 (19)0.4055 (15)0.055 (4)0.451 (19)
H1AC_50.2825460.3078910.3973600.066*0.451 (19)
H1AD_50.2533850.2737030.4332670.066*0.451 (19)
C2A_50.2129 (12)0.2691 (12)0.3560 (11)0.058 (4)0.451 (19)
H2A_50.2057480.2999460.3308700.070*0.451 (19)
C3A_50.2450 (11)0.2183 (12)0.3405 (11)0.059 (4)0.451 (19)
S1_60.11738 (19)0.49435 (19)0.36352 (19)0.0583 (11)0.826 (8)
O1_60.0079 (5)0.5202 (8)0.2134 (5)0.140 (5)0.826 (8)
O2_60.0236 (6)0.4271 (7)0.2359 (6)0.157 (6)0.826 (8)
N1_60.0591 (6)0.5742 (6)0.2781 (6)0.118 (5)0.826 (8)
H1A_60.0286200.5796760.2790430.176*0.826 (8)
H1B_60.0674840.5934660.2527410.176*0.826 (8)
H1C_60.0751390.5896630.3044290.176*0.826 (8)
C1_60.0642 (5)0.4796 (8)0.3219 (5)0.092 (3)0.826 (8)
H1D_60.0586960.4355780.3191640.110*0.826 (8)
H1E_60.0375510.4984170.3338760.110*0.826 (8)
C2_60.0694 (6)0.5054 (7)0.2748 (5)0.109 (4)0.826 (8)
H2_60.1003280.4973190.2653670.131*0.826 (8)
C3_60.0289 (7)0.4819 (6)0.2374 (7)0.125 (5)0.826 (8)
O3_60.0965 (9)0.5789 (13)0.1979 (8)0.174 (11)0.63 (3)
O4_60.1142 (9)0.4710 (12)0.1799 (9)0.126 (15)0.34 (2)
H4A_60.104 (3)0.457 (2)0.2032 (15)0.189*0.34 (2)
H4B_60.119 (4)0.5077 (14)0.186 (3)0.189*0.34 (2)
S1A_60.1183 (9)0.4940 (7)0.3643 (9)0.076 (5)0.174 (8)
O1A_60.0009 (18)0.566 (3)0.253 (2)0.131 (9)0.174 (8)
O2A_60.0670 (19)0.557 (3)0.230 (2)0.131 (7)0.174 (8)
N1A_60.039 (2)0.421 (2)0.298 (3)0.115 (9)0.174 (8)
H1AA_60.0469710.3992680.2737290.172*0.174 (8)
H1AB_60.0085310.4163140.2996820.172*0.174 (8)
H1AC_60.0554040.4089460.3249330.172*0.174 (8)
C1A_60.1033 (14)0.491 (3)0.2993 (12)0.093 (4)0.174 (8)
H1BA_60.1155530.5265350.2844860.111*0.174 (8)
H1BB_60.1161650.4538840.2865950.111*0.174 (8)
C2A_60.049 (2)0.490 (2)0.290 (2)0.108 (4)0.174 (8)
H2A_60.0404810.5084810.3189760.130*0.174 (8)
C3A_60.0366 (16)0.543 (2)0.2528 (15)0.118 (5)0.174 (8)
S1_70.36689 (8)0.38424 (10)0.00077 (8)0.0404 (6)
O1_70.4468 (2)0.4789 (3)0.1283 (3)0.0589 (19)
O2_70.4529 (3)0.5238 (3)0.0570 (3)0.071 (2)
N1_70.3819 (3)0.4029 (4)0.1109 (3)0.060 (2)
H1A_70.3780610.4212940.1392490.091*
H1B_70.3548020.3867840.1050290.091*
H1C_70.4031110.3730070.1107930.091*
C1_70.4124 (3)0.4198 (4)0.0277 (3)0.043 (2)
H1AA_70.4273580.4511260.0064990.051*
H1AB_70.4357870.3887580.0317100.051*
C2_70.3979 (4)0.4484 (4)0.0740 (3)0.056 (3)
H2_70.3716360.4759480.0705010.067*
C3_70.4356 (4)0.4859 (4)0.0895 (4)0.058 (3)
S1_80.23844 (8)0.32201 (10)0.01282 (9)0.0447 (6)
O1_80.1102 (4)0.2923 (6)0.1457 (4)0.126 (4)
O2_80.0919 (4)0.2791 (7)0.0744 (4)0.135 (5)
N1_80.2039 (4)0.2799 (7)0.1205 (4)0.113 (4)
H1A_80.1950950.3087180.1422530.170*
H1B_80.2022570.2428690.1343230.170*
H1C_80.2332260.2871000.1075690.170*
C1_80.1848 (4)0.3330 (5)0.0509 (4)0.078 (4)
H1AA_80.1598720.3391700.0315310.093*
H1AB_80.1871850.3701610.0695660.093*
C2_80.1727 (4)0.2815 (6)0.0831 (4)0.084 (4)
H2_80.1776430.2434020.0645190.101*
C3_80.1220 (4)0.2840 (8)0.1037 (5)0.097 (5)
S1_90.28393 (9)0.43517 (10)0.09544 (9)0.0456 (6)
O1_90.2567 (3)0.6072 (3)0.1752 (3)0.067 (2)
O2_90.1845 (3)0.6009 (3)0.1452 (3)0.066 (2)
N1_90.1864 (3)0.4857 (3)0.1237 (3)0.062 (3)
H1A_90.1773840.5012910.0948650.093*
H1B_90.1647740.4939250.1426420.093*
H1C_90.1898210.4449840.1214990.093*
C1_90.2675 (4)0.5114 (4)0.1116 (3)0.050 (3)
H1D_90.2951580.5325410.1265300.060*
H1DE_90.2561050.5337300.0828300.060*
C2_90.2317 (3)0.5140 (4)0.1439 (3)0.053 (3)
H2_90.2434680.4915120.1729710.064*
C3_90.2233 (4)0.5788 (4)0.1571 (4)0.057 (3)
S1_100.34156 (9)0.20907 (10)0.02913 (9)0.0453 (6)
O1_100.3877 (2)0.0336 (3)0.0650 (3)0.0577 (19)
O2_100.4188 (2)0.0312 (3)0.0089 (3)0.065 (2)
N1_100.3713 (3)0.1500 (3)0.0661 (3)0.056 (2)
H1A_100.3923150.1453720.0862860.083*
H1B_100.3650340.1899310.0630850.083*
H1C_100.3452240.1299130.0770950.083*
C1_100.3564 (3)0.1313 (4)0.0164 (4)0.049 (3)
H1D_100.3699840.1117940.0457750.059*
H1DE_100.3279570.1091600.0050120.059*
C2_100.3901 (3)0.1250 (4)0.0198 (3)0.050 (2)
H2_100.4193760.1459570.0082070.060*
C3_100.3996 (4)0.0576 (4)0.0274 (4)0.060 (3)
S1_110.38783 (9)0.32509 (11)0.13855 (9)0.0448 (6)
O1_110.5256 (3)0.3758 (6)0.2567 (3)0.105 (3)
O2_110.4636 (4)0.3444 (6)0.2834 (3)0.129 (4)
N1_110.4846 (3)0.4092 (4)0.1750 (3)0.065 (2)
H1A_110.5089890.3861100.1696710.097*
H1B_110.4948090.4440970.1893890.097*
H1C_110.4674960.4180430.1473440.097*
C1_110.4369 (3)0.3176 (5)0.1838 (4)0.060 (3)
H1AA_110.4277240.2917270.2089780.072*
H1AB_110.4615950.2961870.1703040.072*
C2_110.4561 (3)0.3754 (5)0.2053 (3)0.064 (3)
H2_110.4301470.4018460.2116970.077*
C3_110.4854 (4)0.3628 (6)0.2501 (3)0.079 (4)
S1_120.25882 (9)0.25913 (10)0.12410 (9)0.0461 (6)
O1_120.1909 (3)0.1233 (4)0.2376 (3)0.084 (3)
O2_120.1752 (3)0.2212 (4)0.2429 (3)0.087 (3)
N1_120.2607 (3)0.1363 (4)0.1905 (3)0.066 (3)
H1A_120.2414930.1112170.1723950.099*
H1B_120.2712260.1174140.2176840.099*
H1C_120.2847960.1462150.1751430.099*
C1_120.2162 (3)0.2244 (4)0.1561 (3)0.053 (3)
H1AA_120.1947050.2560910.1637700.064*
H1AB_120.1984930.1947250.1354720.064*
C2_120.2355 (3)0.1927 (4)0.2007 (3)0.054 (3)
H2_120.2573450.2206350.2194420.065*
C3_120.1972 (4)0.1767 (5)0.2292 (4)0.075 (4)
O1_130.4453 (3)0.3261 (4)0.1455 (3)0.075 (2)
H1A_130.4610 (11)0.302 (2)0.1292 (14)0.113*
H1B_130.4318 (11)0.310 (2)0.1691 (11)0.113*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0695 (9)0.0469 (8)0.0612 (9)0.0022 (6)0.0228 (7)0.0054 (6)
Cu20.0668 (10)0.0784 (10)0.0671 (10)0.0047 (8)0.0277 (7)0.0144 (8)
Cu30.0886 (11)0.0427 (8)0.0688 (10)0.0137 (7)0.0043 (8)0.0085 (7)
Cu40.0662 (8)0.0386 (7)0.0706 (9)0.0057 (6)0.0381 (7)0.0037 (6)
Cu50.0663 (9)0.0384 (7)0.0702 (9)0.0073 (6)0.0271 (7)0.0109 (6)
Cu60.0628 (9)0.0400 (7)0.0946 (11)0.0042 (6)0.0422 (8)0.0084 (7)
Cu70.0564 (9)0.0954 (13)0.0946 (12)0.0039 (8)0.0363 (8)0.0186 (10)
Cu80.0959 (13)0.0811 (12)0.1121 (15)0.0341 (10)0.0019 (11)0.0430 (11)
Cu90.0705 (10)0.0455 (8)0.1142 (13)0.0015 (7)0.0377 (9)0.0014 (8)
Cu100.0987 (11)0.0370 (7)0.0857 (11)0.0071 (7)0.0573 (9)0.0131 (7)
Cu110.0792 (10)0.0467 (8)0.0690 (10)0.0138 (6)0.0373 (8)0.0074 (7)
Cu120.0805 (10)0.0476 (8)0.0625 (9)0.0060 (7)0.0340 (7)0.0006 (6)
Cu130.0888 (11)0.0962 (12)0.0579 (10)0.0041 (9)0.0378 (8)0.0132 (8)
Cu140.0789 (10)0.0568 (9)0.0713 (10)0.0205 (7)0.0040 (8)0.0159 (7)
Cu150.1385 (15)0.0323 (7)0.0943 (12)0.0080 (8)0.0829 (11)0.0085 (7)
Cu160.0938 (11)0.0477 (8)0.0590 (9)0.0080 (7)0.0299 (8)0.0013 (6)
Cl170.0777 (17)0.0387 (12)0.0531 (15)0.0059 (12)0.0316 (13)0.0027 (11)
Cl180.094 (2)0.0466 (14)0.0667 (18)0.0101 (14)0.0416 (16)0.0090 (13)
Cl190.0714 (17)0.0458 (13)0.0589 (16)0.0051 (12)0.0274 (13)0.0043 (12)
Cl200.0591 (15)0.0337 (12)0.0680 (17)0.0063 (10)0.0297 (13)0.0058 (11)
Cl210.0609 (16)0.0498 (14)0.0589 (16)0.0025 (12)0.0236 (13)0.0037 (12)
Cl220.0670 (16)0.0292 (11)0.0604 (16)0.0047 (11)0.0278 (13)0.0054 (11)
Cl230.0636 (16)0.0382 (12)0.0539 (15)0.0063 (11)0.0185 (12)0.0020 (11)
Cl240.0442 (13)0.0399 (12)0.0617 (15)0.0011 (10)0.0193 (11)0.0059 (11)
Cl250.0465 (14)0.0349 (11)0.0600 (15)0.0022 (9)0.0231 (11)0.0013 (10)
Cl260.0774 (18)0.0352 (12)0.0620 (16)0.0057 (12)0.0242 (14)0.0025 (11)
Cl270.0633 (17)0.0524 (15)0.081 (2)0.0136 (13)0.0367 (15)0.0168 (14)
Cl280.087 (2)0.0369 (13)0.089 (2)0.0048 (13)0.0405 (17)0.0066 (13)
Cl290.0744 (19)0.0572 (17)0.094 (2)0.0090 (14)0.0406 (17)0.0264 (16)
Cl300.0598 (16)0.0381 (13)0.0799 (19)0.0079 (11)0.0280 (14)0.0121 (13)
Cl310.0727 (17)0.0331 (12)0.0631 (17)0.0138 (11)0.0298 (14)0.0096 (11)
Cl320.0692 (17)0.0268 (11)0.0597 (16)0.0071 (10)0.0311 (13)0.0057 (10)
Cu170.0797 (9)0.0432 (7)0.0547 (8)0.0008 (6)0.0280 (7)0.0016 (6)
Cu180.0648 (9)0.0380 (7)0.0666 (9)0.0070 (6)0.0212 (7)0.0037 (6)
Cu190.0596 (8)0.0526 (8)0.0557 (8)0.0054 (6)0.0251 (6)0.0032 (6)
Cu200.0690 (8)0.0270 (6)0.0577 (8)0.0020 (5)0.0327 (6)0.0005 (5)
Cu210.0868 (10)0.0319 (7)0.0704 (9)0.0149 (6)0.0484 (8)0.0098 (6)
Cu220.0513 (7)0.0387 (7)0.0482 (7)0.0001 (5)0.0196 (6)0.0019 (5)
Cu230.0639 (9)0.0450 (7)0.0707 (9)0.0076 (6)0.0214 (7)0.0111 (6)
Cu240.0809 (11)0.0362 (7)0.0980 (12)0.0146 (7)0.0008 (9)0.0216 (7)
Cu250.0714 (9)0.0493 (8)0.0604 (9)0.0164 (7)0.0228 (7)0.0064 (6)
Cu260.0529 (8)0.0410 (7)0.0692 (9)0.0003 (6)0.0230 (6)0.0047 (6)
Cu270.0649 (8)0.0309 (6)0.0664 (9)0.0079 (5)0.0196 (7)0.0045 (6)
Cu280.0643 (9)0.0385 (7)0.0673 (9)0.0042 (6)0.0313 (7)0.0044 (6)
Cu290.0535 (9)0.0941 (12)0.0710 (10)0.0127 (8)0.0128 (7)0.0350 (9)
Cu300.0597 (8)0.0277 (6)0.0773 (9)0.0017 (5)0.0358 (7)0.0006 (6)
Cu310.0714 (9)0.0310 (7)0.0737 (9)0.0083 (6)0.0424 (7)0.0090 (6)
Cu320.0748 (9)0.0384 (7)0.0691 (9)0.0047 (6)0.0367 (7)0.0057 (6)
Cl10.157 (3)0.0459 (16)0.0664 (19)0.0100 (18)0.044 (2)0.0021 (14)
Cl20.0529 (14)0.0330 (12)0.0703 (17)0.0034 (10)0.0246 (13)0.0023 (11)
Cl30.0546 (16)0.0535 (16)0.096 (2)0.0047 (12)0.0133 (15)0.0251 (15)
Cl40.105 (2)0.0479 (15)0.0650 (18)0.0293 (15)0.0416 (17)0.0163 (13)
Cl50.099 (2)0.0708 (19)0.0665 (19)0.0157 (17)0.0264 (17)0.0030 (16)
Cl60.087 (2)0.0333 (12)0.0648 (17)0.0048 (12)0.0320 (15)0.0064 (12)
Cl70.0625 (18)0.0525 (16)0.111 (3)0.0026 (13)0.0429 (17)0.0128 (16)
Cl80.076 (2)0.0488 (16)0.099 (2)0.0061 (14)0.0352 (17)0.0013 (15)
Cl90.076 (2)0.0588 (18)0.114 (3)0.0073 (15)0.0324 (19)0.0191 (17)
Cl100.0578 (16)0.0471 (15)0.105 (2)0.0066 (12)0.0384 (16)0.0053 (15)
Cl110.0685 (19)0.0560 (16)0.079 (2)0.0113 (14)0.0156 (16)0.0024 (14)
Cl120.100 (2)0.0477 (14)0.0542 (16)0.0138 (14)0.0366 (15)0.0073 (12)
Cl130.090 (2)0.0618 (17)0.0603 (17)0.0062 (15)0.0264 (15)0.0095 (14)
Cl140.0828 (19)0.0454 (13)0.0542 (15)0.0034 (12)0.0363 (14)0.0042 (11)
Cl150.077 (2)0.0669 (18)0.080 (2)0.0005 (15)0.0287 (16)0.0111 (16)
Cl160.132 (3)0.0600 (19)0.070 (2)0.0096 (19)0.014 (2)0.0117 (16)
S1_10.066 (5)0.026 (4)0.073 (5)0.008 (3)0.039 (4)0.008 (3)
O1_10.106 (11)0.058 (8)0.170 (13)0.028 (8)0.003 (10)0.017 (8)
O2_10.147 (11)0.083 (9)0.129 (9)0.013 (10)0.042 (10)0.026 (9)
N1_10.152 (15)0.086 (12)0.099 (11)0.053 (11)0.036 (10)0.006 (9)
C1_10.084 (7)0.042 (6)0.090 (8)0.003 (6)0.034 (6)0.014 (6)
C2_10.089 (8)0.050 (6)0.104 (8)0.014 (6)0.026 (7)0.022 (6)
C3_10.097 (8)0.055 (6)0.119 (8)0.017 (6)0.026 (7)0.031 (7)
S1A_10.071 (8)0.036 (8)0.075 (7)0.005 (8)0.032 (7)0.006 (8)
O1A_10.124 (14)0.059 (11)0.137 (15)0.017 (11)0.034 (13)0.039 (11)
O2A_10.111 (17)0.069 (15)0.123 (15)0.002 (13)0.018 (12)0.021 (13)
N1A_10.107 (11)0.072 (12)0.127 (14)0.008 (12)0.006 (11)0.018 (12)
C1A_10.085 (7)0.040 (7)0.089 (8)0.003 (7)0.030 (7)0.015 (7)
C2A_10.089 (8)0.050 (7)0.105 (8)0.014 (7)0.028 (7)0.024 (7)
C3A_10.097 (11)0.060 (8)0.114 (10)0.014 (9)0.028 (9)0.031 (8)
S1_20.0725 (18)0.0388 (13)0.0534 (16)0.0094 (12)0.0153 (14)0.0002 (12)
O1_20.244 (16)0.191 (14)0.131 (10)0.066 (12)0.030 (11)0.056 (10)
O2_20.272 (16)0.206 (15)0.129 (11)0.112 (13)0.026 (11)0.051 (11)
N1_20.154 (12)0.099 (10)0.150 (12)0.013 (9)0.018 (10)0.018 (9)
C1_20.106 (8)0.069 (7)0.082 (7)0.001 (6)0.001 (6)0.000 (6)
C2_20.157 (10)0.088 (8)0.088 (7)0.021 (7)0.009 (7)0.002 (7)
C3_20.187 (12)0.119 (10)0.097 (9)0.049 (9)0.040 (9)0.019 (8)
S1_30.0564 (16)0.0403 (14)0.0796 (19)0.0027 (11)0.0417 (15)0.0025 (13)
O1_30.069 (5)0.059 (5)0.069 (5)0.006 (4)0.028 (4)0.005 (4)
O2_30.074 (5)0.047 (4)0.073 (5)0.013 (4)0.037 (4)0.007 (4)
N1_30.060 (5)0.036 (4)0.093 (7)0.008 (4)0.037 (5)0.010 (4)
C1_30.056 (6)0.051 (6)0.075 (7)0.003 (5)0.043 (6)0.002 (5)
C2_30.060 (6)0.029 (5)0.080 (8)0.002 (4)0.038 (6)0.005 (5)
C3_30.045 (6)0.041 (6)0.082 (9)0.003 (5)0.034 (6)0.008 (5)
S1_40.085 (2)0.0317 (13)0.0572 (16)0.0029 (12)0.0379 (15)0.0028 (11)
O1_40.134 (9)0.056 (5)0.121 (8)0.012 (5)0.074 (7)0.008 (5)
O2_40.142 (9)0.088 (7)0.074 (6)0.012 (7)0.033 (6)0.016 (5)
N1_40.104 (8)0.084 (8)0.078 (7)0.006 (6)0.048 (7)0.018 (6)
C1_40.114 (10)0.037 (6)0.070 (8)0.016 (6)0.048 (7)0.000 (5)
C2_40.102 (10)0.047 (6)0.088 (9)0.008 (6)0.048 (8)0.003 (6)
C3_40.105 (11)0.073 (9)0.090 (10)0.009 (8)0.058 (9)0.017 (8)
S1_50.053 (4)0.023 (6)0.056 (7)0.001 (4)0.027 (4)0.005 (5)
O1_50.081 (9)0.044 (7)0.074 (11)0.009 (7)0.027 (8)0.002 (8)
O2_50.095 (12)0.046 (7)0.073 (9)0.009 (8)0.023 (9)0.019 (6)
N1_50.077 (9)0.043 (8)0.093 (12)0.009 (8)0.026 (9)0.019 (9)
C1_50.067 (7)0.020 (7)0.064 (7)0.008 (6)0.031 (6)0.000 (6)
C2_50.072 (7)0.029 (6)0.063 (6)0.007 (6)0.032 (6)0.000 (5)
C3_50.081 (9)0.034 (6)0.059 (7)0.013 (7)0.028 (8)0.006 (6)
S1A_50.064 (6)0.025 (7)0.059 (7)0.004 (6)0.031 (5)0.006 (6)
O1A_50.077 (11)0.055 (9)0.058 (11)0.011 (8)0.025 (9)0.003 (9)
O2A_50.101 (13)0.045 (7)0.062 (9)0.005 (8)0.033 (11)0.016 (7)
N1A_50.084 (10)0.059 (10)0.059 (12)0.001 (8)0.039 (9)0.022 (9)
C1A_50.076 (8)0.029 (8)0.067 (7)0.006 (7)0.033 (7)0.003 (7)
C2A_50.079 (8)0.034 (6)0.067 (7)0.011 (6)0.031 (7)0.002 (6)
C3A_50.081 (9)0.035 (6)0.065 (7)0.010 (7)0.030 (7)0.004 (6)
S1_60.069 (2)0.045 (2)0.065 (2)0.0061 (19)0.019 (2)0.001 (2)
O1_60.136 (10)0.172 (11)0.101 (9)0.010 (9)0.027 (8)0.019 (8)
O2_60.150 (12)0.146 (10)0.161 (12)0.003 (10)0.035 (10)0.035 (10)
N1_60.125 (10)0.112 (9)0.110 (10)0.003 (8)0.007 (9)0.007 (8)
C1_60.098 (7)0.086 (7)0.088 (6)0.010 (6)0.000 (6)0.012 (6)
C2_60.113 (8)0.112 (7)0.097 (7)0.001 (7)0.007 (6)0.007 (7)
C3_60.127 (9)0.136 (8)0.105 (8)0.001 (8)0.013 (7)0.015 (8)
O3_60.17 (2)0.19 (2)0.155 (19)0.008 (16)0.015 (15)0.008 (16)
O4_60.077 (18)0.18 (3)0.13 (2)0.046 (17)0.046 (16)0.041 (19)
S1A_60.085 (9)0.067 (9)0.077 (9)0.007 (9)0.009 (9)0.003 (9)
O1A_60.127 (14)0.144 (17)0.117 (17)0.011 (14)0.008 (14)0.016 (16)
O2A_60.137 (13)0.150 (14)0.102 (14)0.007 (13)0.003 (12)0.007 (12)
N1A_60.112 (17)0.114 (13)0.114 (17)0.004 (14)0.002 (17)0.005 (16)
C1A_60.102 (8)0.086 (8)0.088 (8)0.004 (7)0.002 (7)0.007 (8)
C2A_60.113 (8)0.110 (8)0.098 (8)0.001 (8)0.007 (8)0.012 (8)
C3A_60.120 (9)0.125 (9)0.102 (9)0.001 (9)0.010 (8)0.007 (8)
S1_70.0493 (14)0.0293 (11)0.0467 (14)0.0008 (9)0.0215 (11)0.0035 (10)
O1_70.066 (5)0.049 (4)0.065 (5)0.000 (3)0.020 (4)0.012 (4)
O2_70.085 (6)0.051 (5)0.084 (6)0.011 (4)0.037 (5)0.004 (4)
N1_70.070 (6)0.063 (6)0.051 (5)0.001 (5)0.020 (5)0.001 (4)
C1_70.054 (6)0.033 (5)0.043 (5)0.009 (4)0.015 (4)0.000 (4)
C2_70.080 (7)0.032 (5)0.063 (7)0.001 (5)0.036 (6)0.000 (5)
C3_70.062 (7)0.045 (6)0.072 (8)0.002 (5)0.032 (6)0.006 (6)
S1_80.0515 (15)0.0308 (12)0.0546 (16)0.0010 (10)0.0180 (12)0.0011 (10)
O1_80.127 (9)0.165 (12)0.091 (8)0.001 (8)0.031 (7)0.010 (8)
O2_80.099 (8)0.173 (13)0.142 (10)0.001 (8)0.054 (8)0.009 (9)
N1_80.096 (9)0.126 (12)0.121 (11)0.001 (8)0.027 (8)0.040 (9)
C1_80.093 (9)0.066 (8)0.073 (9)0.033 (7)0.010 (7)0.001 (7)
C2_80.104 (11)0.075 (9)0.074 (9)0.014 (8)0.011 (8)0.003 (7)
C3_80.083 (11)0.119 (13)0.091 (11)0.004 (9)0.016 (9)0.016 (10)
S1_90.0616 (16)0.0257 (11)0.0558 (15)0.0067 (10)0.0314 (13)0.0023 (10)
O1_90.102 (6)0.042 (4)0.062 (5)0.003 (4)0.028 (5)0.010 (4)
O2_90.105 (6)0.034 (4)0.066 (5)0.017 (4)0.041 (5)0.002 (3)
N1_90.081 (7)0.034 (4)0.079 (7)0.022 (4)0.038 (5)0.007 (4)
C1_90.079 (7)0.023 (4)0.055 (6)0.014 (4)0.033 (5)0.001 (4)
C2_90.080 (8)0.030 (5)0.055 (6)0.012 (5)0.029 (6)0.013 (4)
C3_90.092 (9)0.028 (5)0.057 (7)0.014 (6)0.035 (7)0.003 (5)
S1_100.0616 (16)0.0238 (11)0.0561 (15)0.0028 (10)0.0292 (13)0.0019 (10)
O1_100.067 (5)0.040 (4)0.073 (5)0.003 (3)0.033 (4)0.007 (4)
O2_100.061 (5)0.049 (4)0.088 (6)0.007 (3)0.026 (4)0.009 (4)
N1_100.076 (6)0.037 (4)0.060 (6)0.007 (4)0.034 (5)0.004 (4)
C1_100.065 (6)0.031 (5)0.059 (6)0.001 (4)0.034 (5)0.005 (4)
C2_100.055 (6)0.041 (5)0.056 (6)0.003 (4)0.021 (5)0.001 (5)
C3_100.070 (8)0.045 (6)0.073 (8)0.001 (5)0.045 (7)0.001 (6)
S1_110.0534 (15)0.0369 (12)0.0473 (15)0.0039 (10)0.0182 (12)0.0020 (10)
O1_110.070 (6)0.159 (10)0.081 (7)0.019 (7)0.015 (5)0.000 (7)
O2_110.166 (11)0.161 (11)0.071 (7)0.008 (9)0.053 (7)0.008 (7)
N1_110.066 (6)0.069 (6)0.060 (6)0.009 (5)0.010 (5)0.002 (5)
C1_110.066 (7)0.055 (6)0.063 (7)0.001 (5)0.024 (6)0.001 (5)
C2_110.055 (7)0.092 (9)0.047 (6)0.001 (6)0.016 (5)0.005 (6)
C3_110.105 (11)0.090 (10)0.044 (7)0.003 (8)0.019 (7)0.001 (7)
S1_120.0602 (16)0.0288 (12)0.0551 (16)0.0066 (10)0.0300 (13)0.0017 (10)
O1_120.118 (7)0.061 (5)0.083 (6)0.042 (5)0.056 (5)0.008 (4)
O2_120.103 (7)0.074 (6)0.095 (7)0.014 (5)0.058 (6)0.030 (5)
N1_120.086 (7)0.056 (5)0.062 (6)0.010 (5)0.038 (5)0.010 (5)
C1_120.074 (7)0.040 (5)0.054 (6)0.002 (5)0.042 (6)0.004 (5)
C2_120.069 (7)0.034 (5)0.067 (7)0.001 (5)0.034 (6)0.002 (5)
C3_120.083 (9)0.074 (9)0.074 (9)0.003 (7)0.039 (7)0.013 (7)
O1_130.091 (6)0.064 (5)0.069 (5)0.004 (4)0.007 (5)0.009 (4)
Geometric parameters (Å, º) top
Cu1—Cl32.244 (3)N1_1—H1B_10.9100
Cu1—Cl12.320 (3)N1_1—H1C_10.9100
Cu1—Cl22.355 (3)C1_1—C2_11.503 (19)
Cu1—Cl6i2.572 (3)C1_1—H1D_10.9900
Cu1—Cu42.900 (2)C1_1—H1E_10.9900
Cu1—Cu23.048 (2)C2_1—C3_11.518 (16)
Cu2—S1_22.243 (3)C2_1—H2_11.0000
Cu2—S1_32.267 (3)S1A_1—C1A_11.86 (5)
Cu2—Cl12.283 (3)O1A_1—C3A_11.17 (6)
Cu2—Cu42.734 (2)O2A_1—C3A_11.20 (6)
Cu2—Cu32.982 (2)N1A_1—C2A_11.45 (5)
Cu2—Cu63.018 (2)N1A_1—H1AA_10.9100
Cu3—S1_22.253 (3)N1A_1—H1AB_10.9100
Cu3—S1_52.26 (4)N1A_1—H1AC_10.9100
Cu3—S1A_52.28 (5)C1A_1—C2A_11.26 (7)
Cu3—Cl32.299 (3)C1A_1—H1BA_10.9900
Cu3—Cl152.673 (3)C1A_1—H1BB_10.9900
Cu3—Cu122.890 (2)C2A_1—C3A_11.54 (6)
Cu3—Cu152.914 (2)C2A_1—H2A_11.0000
Cu3—Cu42.915 (2)S1_2—C1_21.835 (11)
Cu4—S1A_52.14 (4)O1_2—C3_21.235 (15)
Cu4—S1_32.223 (3)O2_2—C3_21.302 (16)
Cu4—S1_52.30 (3)N1_2—C2_21.553 (15)
Cu4—Cl22.318 (3)N1_2—H1A_20.9100
Cu4—Cu72.976 (2)N1_2—H1B_20.9100
Cu5—S1_12.21 (3)N1_2—H1C_20.9100
Cu5—S1_22.232 (3)C1_2—C2_21.520 (15)
Cu5—Cl42.288 (3)C1_2—H1AA_20.9900
Cu5—S1A_12.31 (6)C1_2—H1AB_20.9900
Cu5—Cu62.7449 (19)C2_2—C3_21.499 (16)
Cu5—Cu122.7721 (18)C2_2—H2_21.0000
Cu5—Cu102.830 (2)S1_3—C1_31.824 (8)
Cu5—Cu112.8889 (18)O1_3—C3_31.260 (11)
Cu6—S1A_12.21 (6)O2_3—C3_31.248 (11)
Cu6—S1_12.29 (3)N1_3—C2_31.482 (11)
Cu6—S1_32.298 (3)N1_3—H1A_30.9100
Cu6—Cl72.363 (3)N1_3—H1B_30.9100
Cu6—Cl52.435 (4)N1_3—H1C_30.9100
Cu7—S1_32.230 (4)C1_3—C2_31.517 (11)
Cu7—S1A_62.234 (17)C1_3—H1D_30.9900
Cu7—S1_62.246 (5)C1_3—H1DE_30.9900
Cu7—Cl102.328 (3)C2_3—C3_31.513 (11)
Cu7—Cu142.855 (2)C2_3—H2_31.0000
Cu7—Cu82.916 (3)S1_4—C1_41.826 (9)
Cu8—S1A_12.10 (6)O1_4—C3_41.208 (12)
Cu8—S1A_62.248 (18)O2_4—C3_41.314 (13)
Cu8—S1_62.249 (5)N1_4—C2_41.509 (13)
Cu8—Cl92.255 (4)N1_4—H1A_40.9100
Cu8—S1_12.27 (3)N1_4—H1B_40.9100
Cu8—Cu93.052 (3)N1_4—H1C_40.9100
Cu9—Cl72.269 (4)C1_4—C2_41.531 (13)
Cu9—Cl102.292 (3)C1_4—H1AA_40.9900
Cu9—Cl92.369 (4)C1_4—H1AB_40.9900
Cu9—Cl7ii2.576 (3)C2_4—C3_41.496 (13)
Cu10—S1_12.23 (3)C2_4—H2_41.0000
Cu10—S1_42.236 (3)S1_5—C1_51.819 (19)
Cu10—S1A_12.27 (6)O1_5—C3_51.245 (17)
Cu10—Cl62.338 (3)O2_5—C3_51.273 (17)
Cu10—Cu122.906 (2)N1_5—C2_51.535 (17)
Cu10—Cu133.020 (2)N1_5—H1A_50.9100
Cu10—Cu113.036 (2)N1_5—H1B_50.9100
Cu11—Cl42.264 (3)N1_5—H1C_50.9100
Cu11—Cl82.308 (3)C1_5—C2_51.486 (19)
Cu11—Cl62.344 (3)C1_5—H1AA_50.9900
Cu11—Cl2iii2.593 (3)C1_5—H1AB_50.9900
Cu11—Cu123.0223 (19)C2_5—C3_51.525 (17)
Cu12—S1_42.251 (3)C2_5—H2_51.0000
Cu12—S1_22.263 (3)S1A_5—C1A_51.92 (3)
Cu12—Cl82.297 (3)O1A_5—C3A_51.37 (3)
Cu12—Cu153.009 (2)O2A_5—C3A_51.16 (3)
Cu13—S1A_62.228 (18)N1A_5—C2A_51.37 (4)
Cu13—S1_62.237 (5)N1A_5—H1A1_50.9100
Cu13—S1_42.293 (4)N1A_5—H1A2_50.9100
Cu13—Cl122.300 (3)N1A_5—H1A3_50.9100
Cu13—C1A_62.54 (4)C1A_5—C2A_51.84 (5)
Cu13—Cu142.966 (2)C1A_5—H1AC_50.9900
Cu13—Cu152.981 (3)C1A_5—H1AD_50.9900
Cu13—Cu163.048 (2)C2A_5—C3A_51.57 (3)
Cu14—S1_52.22 (4)C2A_5—H2A_51.0000
Cu14—S1A_62.255 (18)S1_6—C1_61.878 (14)
Cu14—S1_62.274 (4)O1_6—C3_61.214 (11)
Cu14—S1A_52.29 (5)O2_6—C3_61.222 (11)
Cu14—Cl132.303 (3)N1_6—C2_61.558 (16)
Cu14—Cl112.682 (3)N1_6—H1A_60.9100
Cu14—Cu153.032 (2)N1_6—H1B_60.9100
Cu15—S1_52.15 (3)N1_6—H1C_60.9100
Cu15—S1_42.233 (3)C1_6—C2_61.502 (17)
Cu15—Cl142.310 (3)C1_6—H1D_60.9900
Cu15—S1A_52.37 (4)C1_6—H1E_60.9900
Cu16—Cl132.284 (3)C2_6—C3_61.594 (16)
Cu16—Cl122.289 (3)C2_6—H2_61.0000
Cu16—Cl142.341 (3)O4_6—H4A_60.8401 (15)
Cu16—Cl172.604 (3)O4_6—H4B_60.8400 (17)
Cl17—Cu202.293 (2)S1A_6—C1A_61.877 (19)
Cl17—Cu172.358 (3)O1A_6—C3A_61.211 (14)
Cl18—Cu182.292 (3)O2A_6—C3A_61.214 (14)
Cl18—Cu172.312 (3)N1A_6—C2A_61.57 (2)
Cl19—Cu192.284 (3)N1A_6—H1AA_60.9100
Cl19—Cu172.300 (3)N1A_6—H1AB_60.9100
Cl20—Cu282.277 (3)N1A_6—H1AC_60.9100
Cl20—Cu272.298 (3)C1A_6—C2A_61.59 (7)
Cl21—Cu212.524 (3)C1A_6—H1BA_60.9900
Cl21—Cu182.767 (3)C1A_6—H1BB_60.9900
Cl22—Cu282.295 (3)C2A_6—C3A_61.61 (2)
Cl22—Cu212.363 (3)C2A_6—H2A_61.0000
Cl22—Cu32iv2.505 (3)S1_7—C1_71.840 (9)
Cl23—Cu292.286 (3)O1_7—C3_71.222 (10)
Cl23—Cu282.347 (3)O2_7—C3_71.312 (11)
Cl24—Cu262.279 (3)N1_7—C2_71.499 (11)
Cl24—Cu222.286 (2)N1_7—H1A_70.9100
Cl25—Cu302.312 (2)N1_7—H1B_70.9100
Cl25—Cu262.356 (3)N1_7—H1C_70.9100
Cl25—Cu26v2.570 (3)C1_7—C2_71.493 (11)
Cl26—Cu292.740 (3)C1_7—H1AA_70.9900
Cl27—Cu262.287 (3)C1_7—H1AB_70.9900
Cl27—Cu232.378 (3)C2_7—C3_71.500 (11)
Cl28—Cu252.463 (3)C2_7—H2_71.0000
Cl29—Cu232.524 (3)S1_8—C1_81.823 (11)
Cl30—Cu322.297 (3)O1_8—C3_81.234 (13)
Cl30—Cu252.384 (3)O2_8—C3_81.309 (13)
Cl31—Cu312.289 (3)N1_8—C2_81.509 (13)
Cl31—Cu322.371 (3)N1_8—H1A_80.9100
Cl31—Cu28vi2.626 (3)N1_8—H1B_80.9100
Cl32—Cu242.283 (3)N1_8—H1C_80.9100
Cl32—Cu322.311 (3)C1_8—C2_81.485 (14)
Cu17—Cl142.594 (3)C1_8—H1AA_80.9900
Cu17—Cu202.9094 (19)C1_8—H1AB_80.9900
Cu17—Cu193.0024 (18)C2_8—C3_81.537 (14)
Cu17—Cu183.0272 (18)C2_8—H2_81.0000
Cu18—S1_112.229 (3)S1_9—C1_91.832 (8)
Cu18—S1_92.287 (3)O1_9—C3_91.226 (11)
Cu18—Cu202.7830 (19)O2_9—C3_91.252 (11)
Cu18—Cu212.9437 (19)N1_9—C2_91.523 (12)
Cu18—Cu192.9469 (18)N1_9—H1A_90.9100
Cu19—S1_122.259 (3)N1_9—H1B_90.9100
Cu19—S1_112.284 (3)N1_9—H1C_90.9100
Cu19—Cu202.7589 (18)C1_9—C2_91.496 (11)
Cu19—Cu232.9070 (18)C1_9—H1D_90.9900
Cu20—S1_92.217 (2)C1_9—H1DE_90.9900
Cu20—S1_122.246 (2)C2_9—C3_91.513 (11)
Cu20—Cu252.9624 (19)C2_9—H2_91.0000
Cu21—S1_72.277 (3)S1_10—C1_101.825 (8)
Cu21—S1_92.289 (3)O1_10—C3_101.221 (11)
Cu21—Cu222.7944 (17)O2_10—C3_101.270 (11)
Cu22—S1_112.221 (3)N1_10—C2_101.487 (11)
Cu22—S1_72.268 (3)N1_10—H1A_100.9100
Cu22—Cu302.6986 (18)N1_10—H1B_100.9100
Cu22—Cu262.8853 (16)N1_10—H1C_100.9100
Cu22—Cu232.9494 (17)C1_10—C2_101.540 (11)
Cu23—S1_112.282 (3)C1_10—H1D_100.9900
Cu23—S1_102.302 (3)C1_10—H1DE_100.9900
Cu23—Cu312.882 (2)C2_10—C3_101.538 (12)
Cu23—Cu303.030 (2)C2_10—H2_101.0000
Cu24—S1_82.222 (3)S1_11—C1_111.830 (10)
Cu24—S1_102.226 (3)O1_11—C3_111.211 (13)
Cu24—Cu312.830 (2)O2_11—C3_111.290 (12)
Cu24—Cu323.008 (2)N1_11—C2_111.491 (11)
Cu25—S1_82.291 (3)N1_11—H1A_110.9100
Cu25—S1_122.291 (3)N1_11—H1B_110.9100
Cu25—Cu272.8418 (17)N1_11—H1C_110.9100
Cu25—Cu312.959 (2)C1_11—C2_111.501 (13)
Cu26—Cu302.8768 (19)C1_11—H1AA_110.9900
Cu26—Cu26v3.049 (2)C1_11—H1AB_110.9900
Cu27—S1_92.224 (3)C2_11—C3_111.489 (13)
Cu27—S1_82.230 (3)C2_11—H2_111.0000
Cu27—Cu282.8866 (18)S1_12—C1_121.823 (8)
Cu27—Cu292.901 (2)O1_12—C3_121.226 (12)
Cu28—Cu32iv3.0548 (18)O2_12—C3_121.269 (12)
Cu29—S1_72.245 (3)N1_12—C2_121.501 (11)
Cu29—S1_82.255 (3)N1_12—H1A_120.9100
Cu30—S1_102.225 (2)N1_12—H1B_120.9100
Cu30—S1_72.238 (2)N1_12—H1C_120.9100
Cu31—S1_122.212 (3)C1_12—C2_121.514 (12)
Cu31—S1_102.215 (3)C1_12—H1AA_120.9900
Cu31—Cu323.036 (2)C1_12—H1AB_120.9900
S1_1—C1_11.837 (19)C2_12—C3_121.522 (12)
O1_1—C3_11.246 (16)C2_12—H2_121.0000
O2_1—C3_11.272 (17)O1_13—H1A_130.82 (3)
N1_1—C2_11.555 (17)O1_13—H1B_130.83 (3)
N1_1—H1A_10.9100
Cl3—Cu1—Cl1117.68 (14)Cl27—Cu26—Cu26v131.07 (7)
Cl3—Cu1—Cl2122.94 (12)Cl25—Cu26—Cu26v55.00 (7)
Cl1—Cu1—Cl2112.72 (13)Cl25v—Cu26—Cu26v48.68 (7)
Cl3—Cu1—Cl6i99.92 (10)Cu30—Cu26—Cu26v104.12 (7)
Cl1—Cu1—Cl6i103.06 (11)Cu22—Cu26—Cu26v133.25 (5)
Cl2—Cu1—Cl6i93.04 (10)S1_9—Cu27—S1_8133.93 (11)
Cl3—Cu1—Cu499.55 (9)S1_9—Cu27—Cl20108.72 (10)
Cl1—Cu1—Cu494.11 (10)S1_8—Cu27—Cl20116.73 (11)
Cl2—Cu1—Cu451.07 (7)S1_9—Cu27—Cu25102.03 (8)
Cl6i—Cu1—Cu4144.07 (9)S1_8—Cu27—Cu2552.02 (7)
Cl3—Cu1—Cu295.34 (9)Cl20—Cu27—Cu25131.21 (9)
Cl1—Cu1—Cu248.02 (8)S1_9—Cu27—Cu2898.04 (8)
Cl2—Cu1—Cu299.09 (8)S1_8—Cu27—Cu28104.65 (8)
Cl6i—Cu1—Cu2151.08 (8)Cl20—Cu27—Cu2850.55 (7)
Cu4—Cu1—Cu254.66 (5)Cu25—Cu27—Cu28156.37 (6)
S1_2—Cu2—S1_3123.71 (12)S1_9—Cu27—Cu29110.13 (8)
S1_2—Cu2—Cl1122.58 (15)S1_8—Cu27—Cu2950.06 (7)
S1_3—Cu2—Cl1112.23 (14)Cl20—Cu27—Cu29107.03 (8)
S1_2—Cu2—Cu4104.48 (9)Cu25—Cu27—Cu2996.36 (5)
S1_3—Cu2—Cu451.76 (8)Cu28—Cu27—Cu2964.77 (5)
Cl1—Cu2—Cu499.56 (10)Cl20—Cu28—Cl22128.41 (11)
S1_2—Cu2—Cu348.59 (8)Cl20—Cu28—Cl23115.36 (11)
S1_3—Cu2—Cu3105.17 (9)Cl22—Cu28—Cl23112.48 (10)
Cl1—Cu2—Cu3107.37 (11)Cl20—Cu28—Cl31iv97.52 (9)
Cu4—Cu2—Cu361.16 (5)Cl22—Cu28—Cl31iv95.60 (10)
S1_2—Cu2—Cu694.88 (9)Cl23—Cu28—Cl31iv96.03 (9)
S1_3—Cu2—Cu649.06 (8)Cl20—Cu28—Cu2751.21 (7)
Cl1—Cu2—Cu6134.15 (11)Cl22—Cu28—Cu27105.10 (8)
Cu4—Cu2—Cu694.76 (6)Cl23—Cu28—Cu2797.34 (7)
Cu3—Cu2—Cu6117.65 (6)Cl31iv—Cu28—Cu27148.71 (8)
S1_2—Cu2—Cu1103.43 (9)Cl20—Cu28—Cu32iv103.79 (8)
S1_3—Cu2—Cu1102.55 (9)Cl22—Cu28—Cu32iv53.59 (7)
Cl1—Cu2—Cu149.07 (8)Cl23—Cu28—Cu32iv130.85 (8)
Cu4—Cu2—Cu159.92 (5)Cl31iv—Cu28—Cu32iv48.61 (7)
Cu3—Cu2—Cu163.67 (5)Cu27—Cu28—Cu32iv130.99 (6)
Cu6—Cu2—Cu1151.60 (7)S1_7—Cu29—S1_8125.43 (11)
S1_2—Cu3—S1_5128.6 (7)S1_7—Cu29—Cl23117.35 (11)
S1_2—Cu3—S1A_5130.5 (10)S1_8—Cu29—Cl23111.70 (11)
S1_2—Cu3—Cl3112.21 (13)S1_7—Cu29—Cl2698.46 (10)
S1_5—Cu3—Cl3112.2 (7)S1_8—Cu29—Cl2696.90 (10)
S1A_5—Cu3—Cl3107.6 (10)Cl23—Cu29—Cl2698.08 (10)
S1_2—Cu3—Cl15102.54 (12)S1_7—Cu29—Cu2799.99 (9)
S1_5—Cu3—Cl1598.3 (9)S1_8—Cu29—Cu2749.32 (7)
S1A_5—Cu3—Cl15102.4 (11)Cl23—Cu29—Cu2798.35 (9)
Cl3—Cu3—Cl1594.60 (11)Cl26—Cu29—Cu27146.06 (8)
S1_2—Cu3—Cu1250.35 (8)S1_10—Cu30—S1_7130.46 (10)
S1_5—Cu3—Cu12103.3 (8)S1_10—Cu30—Cl25117.32 (10)
S1A_5—Cu3—Cu12108.7 (10)S1_7—Cu30—Cl25112.21 (9)
Cl3—Cu3—Cu12140.59 (10)S1_10—Cu30—Cu22106.53 (8)
Cl15—Cu3—Cu1262.95 (8)S1_7—Cu30—Cu2253.71 (7)
S1_2—Cu3—Cu15108.40 (9)Cl25—Cu30—Cu22108.82 (8)
S1_5—Cu3—Cu1546.9 (8)S1_10—Cu30—Cu26108.00 (9)
S1A_5—Cu3—Cu1552.6 (11)S1_7—Cu30—Cu26100.28 (8)
Cl3—Cu3—Cu15136.06 (11)Cl25—Cu30—Cu2652.66 (7)
Cl15—Cu3—Cu1560.23 (9)Cu22—Cu30—Cu2662.23 (5)
Cu12—Cu3—Cu1562.43 (5)S1_10—Cu30—Cu2349.07 (8)
S1_2—Cu3—Cu498.75 (9)S1_7—Cu30—Cu23109.07 (8)
S1_5—Cu3—Cu450.8 (9)Cl25—Cu30—Cu23113.25 (8)
S1A_5—Cu3—Cu446.8 (11)Cu22—Cu30—Cu2361.65 (4)
Cl3—Cu3—Cu497.81 (9)Cu26—Cu30—Cu2370.35 (5)
Cl15—Cu3—Cu4149.09 (10)S1_12—Cu31—S1_10132.71 (10)
Cu12—Cu3—Cu4118.22 (6)S1_12—Cu31—Cl31115.40 (10)
Cu15—Cu3—Cu491.90 (6)S1_10—Cu31—Cl31111.83 (10)
S1_2—Cu3—Cu248.31 (8)S1_12—Cu31—Cu24111.17 (9)
S1_5—Cu3—Cu2102.7 (8)S1_10—Cu31—Cu2450.59 (8)
S1A_5—Cu3—Cu2100.2 (11)Cl31—Cu31—Cu24106.54 (9)
Cl3—Cu3—Cu295.96 (10)S1_12—Cu31—Cu2398.79 (9)
Cl15—Cu3—Cu2150.81 (10)S1_10—Cu31—Cu2351.70 (8)
Cu12—Cu3—Cu292.38 (5)Cl31—Cu31—Cu23127.11 (9)
Cu15—Cu3—Cu2123.98 (7)Cu24—Cu31—Cu2396.04 (6)
Cu4—Cu3—Cu255.23 (5)S1_12—Cu31—Cu2550.10 (8)
S1A_5—Cu4—S1_3133.8 (9)S1_10—Cu31—Cu25108.12 (9)
S1_3—Cu4—S1_5129.4 (7)Cl31—Cu31—Cu25112.92 (9)
S1A_5—Cu4—Cl2107.0 (9)Cu24—Cu31—Cu2564.41 (5)
S1_3—Cu4—Cl2119.20 (10)Cu23—Cu31—Cu25119.97 (5)
S1_5—Cu4—Cl2111.4 (7)S1_12—Cu31—Cu32110.60 (9)
S1A_5—Cu4—Cu2112.0 (12)S1_10—Cu31—Cu3297.10 (9)
S1_3—Cu4—Cu253.22 (9)Cl31—Cu31—Cu3250.52 (8)
S1_5—Cu4—Cu2109.7 (8)Cu24—Cu31—Cu3261.59 (5)
Cl2—Cu4—Cu2109.62 (9)Cu23—Cu31—Cu32147.74 (6)
S1A_5—Cu4—Cu199.0 (14)Cu25—Cu31—Cu3273.34 (5)
S1_3—Cu4—Cu1108.44 (10)Cl30—Cu32—Cl32116.45 (11)
S1_5—Cu4—Cu1101.5 (10)Cl30—Cu32—Cl31110.64 (11)
Cl2—Cu4—Cu152.21 (8)Cl32—Cu32—Cl31120.05 (11)
Cu2—Cu4—Cu165.42 (5)Cl30—Cu32—Cl22vi103.22 (10)
S1A_5—Cu4—Cu350.7 (14)Cl32—Cu32—Cl22vi105.85 (9)
S1_3—Cu4—Cu3108.56 (9)Cl31—Cu32—Cl22vi96.96 (9)
S1_5—Cu4—Cu349.8 (10)Cl30—Cu32—Cu2489.52 (8)
Cl2—Cu4—Cu3109.93 (9)Cl32—Cu32—Cu2448.68 (7)
Cu2—Cu4—Cu363.62 (5)Cl31—Cu32—Cu2499.14 (8)
Cu1—Cu4—Cu366.32 (5)Cl22vi—Cu32—Cu24154.43 (8)
S1A_5—Cu4—Cu7102.0 (13)Cl30—Cu32—Cu3188.56 (8)
S1_3—Cu4—Cu748.16 (9)Cl32—Cu32—Cu3197.77 (8)
S1_5—Cu4—Cu798.8 (9)Cl31—Cu32—Cu3148.18 (7)
Cl2—Cu4—Cu7129.50 (9)Cl22vi—Cu32—Cu31144.87 (9)
Cu2—Cu4—Cu796.09 (6)Cu24—Cu32—Cu3155.83 (5)
Cu1—Cu4—Cu7156.21 (6)Cl30—Cu32—Cu28vi136.35 (8)
Cu3—Cu4—Cu7120.44 (6)Cl32—Cu32—Cu28vi104.04 (7)
S1_1—Cu5—S1_2137.8 (6)Cl31—Cu32—Cu28vi56.20 (7)
S1_1—Cu5—Cl4108.5 (6)Cl22vi—Cu32—Cu28vi47.49 (7)
S1_2—Cu5—Cl4113.32 (13)Cu24—Cu32—Cu28vi131.43 (6)
S1_2—Cu5—S1A_1133.8 (12)Cu31—Cu32—Cu28vi102.00 (6)
Cl4—Cu5—S1A_1112.7 (11)Cu2—Cl1—Cu182.91 (11)
S1_1—Cu5—Cu653.9 (6)Cu4—Cl2—Cu176.72 (9)
S1_2—Cu5—Cu6103.08 (9)Cu4—Cl2—Cu11i149.49 (12)
Cl4—Cu5—Cu6124.94 (9)Cu1—Cl2—Cu11i82.50 (9)
S1A_1—Cu5—Cu651.0 (13)Cu1—Cl3—Cu388.88 (11)
S1_1—Cu5—Cu12110.2 (8)Cu11—Cl4—Cu578.80 (10)
S1_2—Cu5—Cu1252.42 (8)Cu10—Cl6—Cu1180.86 (10)
Cl4—Cu5—Cu12107.01 (9)Cu10—Cl6—Cu1iii149.02 (12)
S1A_1—Cu5—Cu12109.1 (15)Cu11—Cl6—Cu1iii83.18 (10)
Cu6—Cu5—Cu12127.98 (6)Cu9—Cl7—Cu693.22 (12)
S1_1—Cu5—Cu1050.7 (7)Cu9—Cl7—Cu9ii78.14 (12)
S1_2—Cu5—Cu10110.17 (9)Cu6—Cl7—Cu9ii149.00 (14)
Cl4—Cu5—Cu10106.60 (9)Cu12—Cl8—Cu1182.02 (11)
S1A_1—Cu5—Cu1051.3 (15)Cu8—Cl9—Cu982.54 (13)
Cu6—Cu5—Cu1097.24 (7)Cu9—Cl10—Cu787.41 (11)
Cu12—Cu5—Cu1062.47 (5)Cu16—Cl12—Cu1383.23 (10)
S1_1—Cu5—Cu1198.8 (6)Cu16—Cl13—Cu1486.53 (12)
S1_2—Cu5—Cu11103.63 (9)Cu15—Cl14—Cu1682.98 (10)
Cl4—Cu5—Cu1150.23 (8)Cu15—Cl14—Cu17166.76 (15)
S1A_1—Cu5—Cu11102.2 (12)Cu16—Cl14—Cu1785.33 (10)
Cu6—Cu5—Cu11151.51 (7)C1_1—S1_1—Cu5105.2 (13)
Cu12—Cu5—Cu1164.50 (5)C1_1—S1_1—Cu10111.8 (16)
Cu10—Cu5—Cu1164.12 (5)Cu5—S1_1—Cu1079.1 (8)
S1A_1—Cu6—S1_3122.9 (14)C1_1—S1_1—Cu8118.9 (14)
S1_1—Cu6—S1_3125.8 (6)Cu5—S1_1—Cu8135.7 (10)
S1A_1—Cu6—Cl7104.9 (13)Cu10—S1_1—Cu886.7 (11)
S1_1—Cu6—Cl7105.6 (6)C1_1—S1_1—Cu6109.9 (18)
S1_3—Cu6—Cl7110.36 (11)Cu5—S1_1—Cu675.0 (9)
S1A_1—Cu6—Cl5118.6 (16)Cu10—S1_1—Cu6135.3 (10)
S1_1—Cu6—Cl5114.3 (8)Cu8—S1_1—Cu687.1 (7)
S1_3—Cu6—Cl5100.06 (13)C2_1—N1_1—H1A_1109.5
Cl7—Cu6—Cl597.02 (13)C2_1—N1_1—H1B_1109.5
S1A_1—Cu6—Cu554.2 (15)H1A_1—N1_1—H1B_1109.5
S1_1—Cu6—Cu551.2 (7)C2_1—N1_1—H1C_1109.5
S1_3—Cu6—Cu5106.91 (8)H1A_1—N1_1—H1C_1109.5
Cl7—Cu6—Cu5142.66 (9)H1B_1—N1_1—H1C_1109.5
Cl5—Cu6—Cu573.96 (9)C2_1—C1_1—S1_1110.9 (16)
S1A_1—Cu6—Cu2114.2 (13)C2_1—C1_1—H1D_1109.5
S1_1—Cu6—Cu2113.3 (6)S1_1—C1_1—H1D_1109.5
S1_3—Cu6—Cu248.17 (9)C2_1—C1_1—H1E_1109.5
Cl7—Cu6—Cu2140.86 (10)S1_1—C1_1—H1E_1109.5
Cl5—Cu6—Cu263.36 (10)H1D_1—C1_1—H1E_1108.0
Cu5—Cu6—Cu267.72 (5)C1_1—C2_1—C3_1116.8 (16)
S1_3—Cu7—S1A_6130.5 (8)C1_1—C2_1—N1_1108.0 (19)
S1_3—Cu7—S1_6131.18 (19)C3_1—C2_1—N1_1106.3 (13)
S1_3—Cu7—Cl10107.14 (12)C1_1—C2_1—H2_1108.5
S1A_6—Cu7—Cl10116.4 (7)C3_1—C2_1—H2_1108.5
S1_6—Cu7—Cl10115.66 (18)N1_1—C2_1—H2_1108.5
S1_3—Cu7—Cu14107.82 (9)O1_1—C3_1—O2_1132.1 (17)
S1A_6—Cu7—Cu1450.8 (4)O1_1—C3_1—C2_1119.3 (15)
S1_6—Cu7—Cu1451.27 (12)O2_1—C3_1—C2_1108.3 (15)
Cl10—Cu7—Cu14137.58 (12)C1A_1—S1A_1—Cu8114 (3)
S1_3—Cu7—Cu8102.57 (10)C1A_1—S1A_1—Cu6112 (4)
S1A_6—Cu7—Cu849.6 (4)Cu8—S1A_1—Cu693.7 (18)
S1_6—Cu7—Cu849.59 (12)C1A_1—S1A_1—Cu10105 (3)
Cl10—Cu7—Cu899.43 (10)Cu8—S1A_1—Cu1090 (2)
Cu14—Cu7—Cu895.69 (7)Cu6—S1A_1—Cu10138 (2)
S1_3—Cu7—Cu447.95 (7)C1A_1—S1A_1—Cu5105 (3)
S1A_6—Cu7—Cu4107.4 (6)Cu8—S1A_1—Cu5141 (2)
S1_6—Cu7—Cu4108.10 (14)Cu6—S1A_1—Cu574.9 (19)
Cl10—Cu7—Cu4132.80 (10)Cu10—S1A_1—Cu576.4 (16)
Cu14—Cu7—Cu463.46 (5)C2A_1—N1A_1—H1AA_1109.5
Cu8—Cu7—Cu4122.77 (7)C2A_1—N1A_1—H1AB_1109.5
S1A_1—Cu8—S1A_6125.1 (15)H1AA_1—N1A_1—H1AB_1109.5
S1A_1—Cu8—Cl9122.4 (13)C2A_1—N1A_1—H1AC_1109.5
S1A_6—Cu8—Cl9111.3 (8)H1AA_1—N1A_1—H1AC_1109.5
S1_6—Cu8—Cl9110.5 (2)H1AB_1—N1A_1—H1AC_1109.5
S1_6—Cu8—S1_1126.9 (6)C2A_1—C1A_1—S1A_1131 (6)
Cl9—Cu8—S1_1121.9 (6)C2A_1—C1A_1—H1BA_1104.4
S1A_1—Cu8—Cu7104.9 (13)S1A_1—C1A_1—H1BA_1104.4
S1A_6—Cu8—Cu749.2 (4)C2A_1—C1A_1—H1BB_1104.4
S1_6—Cu8—Cu749.50 (12)S1A_1—C1A_1—H1BB_1104.4
Cl9—Cu8—Cu7102.89 (12)H1BA_1—C1A_1—H1BB_1105.6
S1_1—Cu8—Cu7107.2 (6)C1A_1—C2A_1—N1A_1103 (4)
S1A_1—Cu8—Cu9101.2 (16)C1A_1—C2A_1—C3A_1130 (5)
S1A_6—Cu8—Cu9104.4 (5)N1A_1—C2A_1—C3A_1113 (3)
S1_6—Cu8—Cu9104.20 (14)C1A_1—C2A_1—H2A_1102.5
Cl9—Cu8—Cu950.34 (10)N1A_1—C2A_1—H2A_1102.5
S1_1—Cu8—Cu9102.6 (7)C3A_1—C2A_1—H2A_1102.5
Cu7—Cu8—Cu964.62 (6)O1A_1—C3A_1—O2A_1118 (5)
Cl7—Cu9—Cl10124.68 (14)O1A_1—C3A_1—C2A_1125 (6)
Cl7—Cu9—Cl9116.46 (14)O2A_1—C3A_1—C2A_1117 (4)
Cl10—Cu9—Cl9110.10 (14)C1_2—S1_2—Cu5114.4 (5)
Cl7—Cu9—Cl7ii93.99 (13)C1_2—S1_2—Cu2113.3 (4)
Cl10—Cu9—Cl7ii104.96 (11)Cu5—S1_2—Cu291.98 (12)
Cl9—Cu9—Cl7ii101.10 (12)C1_2—S1_2—Cu3108.5 (5)
Cl7—Cu9—Cu894.09 (9)Cu5—S1_2—Cu3134.92 (14)
Cl10—Cu9—Cu896.49 (9)Cu2—S1_2—Cu383.10 (11)
Cl9—Cu9—Cu847.12 (9)C1_2—S1_2—Cu12106.0 (4)
Cl7ii—Cu9—Cu8146.94 (10)Cu5—S1_2—Cu1276.15 (10)
S1_1—Cu10—S1_4136.2 (5)Cu2—S1_2—Cu12140.31 (15)
S1_4—Cu10—S1A_1133.0 (10)Cu3—S1_2—Cu1279.60 (10)
S1_1—Cu10—Cl6112.6 (5)C2_2—N1_2—H1A_2109.5
S1_4—Cu10—Cl6107.80 (11)C2_2—N1_2—H1B_2109.5
S1A_1—Cu10—Cl6116.9 (11)H1A_2—N1_2—H1B_2109.5
S1_1—Cu10—Cu550.2 (8)C2_2—N1_2—H1C_2109.5
S1_4—Cu10—Cu5104.17 (10)H1A_2—N1_2—H1C_2109.5
S1A_1—Cu10—Cu552.3 (16)H1B_2—N1_2—H1C_2109.5
Cl6—Cu10—Cu5104.43 (9)C2_2—C1_2—S1_2110.6 (9)
S1_1—Cu10—Cu12105.3 (7)C2_2—C1_2—H1AA_2109.5
S1_4—Cu10—Cu1249.87 (9)S1_2—C1_2—H1AA_2109.5
S1A_1—Cu10—Cu12105.7 (14)C2_2—C1_2—H1AB_2109.5
Cl6—Cu10—Cu12100.85 (10)S1_2—C1_2—H1AB_2109.5
Cu5—Cu10—Cu1257.78 (5)H1AA_2—C1_2—H1AB_2108.1
S1_1—Cu10—Cu13109.5 (6)C3_2—C2_2—C1_2108.3 (13)
S1_4—Cu10—Cu1349.00 (9)C3_2—C2_2—N1_2109.0 (12)
S1A_1—Cu10—Cu13104.8 (14)C1_2—C2_2—N1_2116.2 (12)
Cl6—Cu10—Cu13130.52 (9)C3_2—C2_2—H2_2107.7
Cu5—Cu10—Cu13122.34 (6)C1_2—C2_2—H2_2107.7
Cu12—Cu10—Cu1391.83 (6)N1_2—C2_2—H2_2107.7
S1_1—Cu10—Cu1194.3 (7)O1_2—C3_2—O2_2124.6 (16)
S1_4—Cu10—Cu1199.32 (10)O1_2—C3_2—C2_2116.7 (15)
S1A_1—Cu10—Cu1198.7 (15)O2_2—C3_2—C2_2117.3 (14)
Cl6—Cu10—Cu1149.64 (9)C1_3—S1_3—Cu4117.3 (3)
Cu5—Cu10—Cu1158.87 (5)C1_3—S1_3—Cu7109.7 (4)
Cu12—Cu10—Cu1161.10 (5)Cu4—S1_3—Cu783.88 (11)
Cu13—Cu10—Cu11148.31 (7)C1_3—S1_3—Cu2108.2 (4)
Cl4—Cu11—Cl8120.14 (14)Cu4—S1_3—Cu275.02 (10)
Cl4—Cu11—Cl6124.44 (13)Cu7—S1_3—Cu2141.82 (12)
Cl8—Cu11—Cl6110.98 (12)C1_3—S1_3—Cu6101.9 (3)
Cl4—Cu11—Cl2iii97.20 (10)Cu4—S1_3—Cu6139.18 (12)
Cl8—Cu11—Cl2iii101.21 (10)Cu7—S1_3—Cu693.65 (12)
Cl6—Cu11—Cl2iii92.76 (10)Cu2—S1_3—Cu682.77 (11)
Cl4—Cu11—Cu550.96 (8)C2_3—N1_3—H1A_3109.5
Cl8—Cu11—Cu599.32 (9)C2_3—N1_3—H1B_3109.5
Cl6—Cu11—Cu5102.54 (9)H1A_3—N1_3—H1B_3109.5
Cl2iii—Cu11—Cu5147.94 (8)C2_3—N1_3—H1C_3109.5
Cl4—Cu11—Cu1299.98 (8)H1A_3—N1_3—H1C_3109.5
Cl8—Cu11—Cu1248.83 (8)H1B_3—N1_3—H1C_3109.5
Cl6—Cu11—Cu1297.48 (8)C2_3—C1_3—S1_3116.5 (6)
Cl2iii—Cu11—Cu12150.02 (8)C2_3—C1_3—H1D_3108.2
Cu5—Cu11—Cu1255.88 (4)S1_3—C1_3—H1D_3108.2
Cl4—Cu11—Cu10100.91 (10)C2_3—C1_3—H1DE_3108.2
Cl8—Cu11—Cu1098.19 (10)S1_3—C1_3—H1DE_3108.2
Cl6—Cu11—Cu1049.50 (7)H1D_3—C1_3—H1DE_3107.3
Cl2iii—Cu11—Cu10141.90 (9)N1_3—C2_3—C3_3109.3 (8)
Cu5—Cu11—Cu1057.01 (5)N1_3—C2_3—C1_3111.8 (9)
Cu12—Cu11—Cu1057.32 (5)C3_3—C2_3—C1_3109.5 (7)
S1_4—Cu12—S1_2133.70 (12)N1_3—C2_3—H2_3108.7
S1_4—Cu12—Cl8110.34 (12)C3_3—C2_3—H2_3108.7
S1_2—Cu12—Cl8113.81 (13)C1_3—C2_3—H2_3108.7
S1_4—Cu12—Cu5105.62 (9)O2_3—C3_3—O1_3126.2 (9)
S1_2—Cu12—Cu551.44 (8)O2_3—C3_3—C2_3118.0 (9)
Cl8—Cu12—Cu5103.03 (10)O1_3—C3_3—C2_3115.8 (9)
S1_4—Cu12—Cu3103.80 (9)C1_4—S1_4—Cu15118.7 (3)
S1_2—Cu12—Cu350.04 (8)C1_4—S1_4—Cu10103.6 (3)
Cl8—Cu12—Cu3135.56 (11)Cu15—S1_4—Cu10137.67 (13)
Cu5—Cu12—Cu394.01 (5)C1_4—S1_4—Cu12112.7 (5)
S1_4—Cu12—Cu1049.43 (8)Cu15—S1_4—Cu1284.27 (12)
S1_2—Cu12—Cu10106.76 (9)Cu10—S1_4—Cu1280.70 (10)
Cl8—Cu12—Cu10102.22 (10)C1_4—S1_4—Cu13107.8 (5)
Cu5—Cu12—Cu1059.75 (5)Cu15—S1_4—Cu1382.38 (12)
Cu3—Cu12—Cu10121.68 (7)Cu10—S1_4—Cu1383.61 (12)
S1_4—Cu12—Cu1547.61 (8)Cu12—S1_4—Cu13139.02 (13)
S1_2—Cu12—Cu15105.08 (9)C2_4—N1_4—H1A_4109.5
Cl8—Cu12—Cu15133.43 (10)C2_4—N1_4—H1B_4109.5
Cu5—Cu12—Cu15121.35 (6)H1A_4—N1_4—H1B_4109.5
Cu3—Cu12—Cu1559.18 (5)C2_4—N1_4—H1C_4109.5
Cu10—Cu12—Cu1589.61 (6)H1A_4—N1_4—H1C_4109.5
S1_4—Cu12—Cu1199.38 (8)H1B_4—N1_4—H1C_4109.5
S1_2—Cu12—Cu1198.90 (8)C2_4—C1_4—S1_4113.4 (7)
Cl8—Cu12—Cu1149.15 (8)C2_4—C1_4—H1AA_4108.9
Cu5—Cu12—Cu1159.63 (4)S1_4—C1_4—H1AA_4108.9
Cu3—Cu12—Cu11148.94 (6)C2_4—C1_4—H1AB_4108.9
Cu10—Cu12—Cu1161.58 (5)S1_4—C1_4—H1AB_4108.9
Cu15—Cu12—Cu11146.99 (7)H1AA_4—C1_4—H1AB_4107.7
S1A_6—Cu13—S1_4124.9 (8)C3_4—C2_4—N1_4107.4 (9)
S1_6—Cu13—S1_4125.68 (18)C3_4—C2_4—C1_4116.4 (9)
S1A_6—Cu13—Cl12125.2 (7)N1_4—C2_4—C1_4109.8 (10)
S1_6—Cu13—Cl12124.64 (19)C3_4—C2_4—H2_4107.6
S1_4—Cu13—Cl12107.25 (12)N1_4—C2_4—H2_4107.6
S1A_6—Cu13—C1A_645.8 (7)C1_4—C2_4—H2_4107.6
S1_4—Cu13—C1A_6167.9 (12)O1_4—C3_4—O2_4125.2 (11)
Cl12—Cu13—C1A_680.0 (9)O1_4—C3_4—C2_4121.7 (12)
S1A_6—Cu13—Cu1449.0 (4)O2_4—C3_4—C2_4113.0 (10)
S1_6—Cu13—Cu1449.42 (12)C1_5—S1_5—Cu15111 (2)
S1_4—Cu13—Cu14103.76 (9)C1_5—S1_5—Cu14117.0 (18)
Cl12—Cu13—Cu14107.28 (10)Cu15—S1_5—Cu1487.9 (14)
C1A_6—Cu13—Cu1464.4 (12)C1_5—S1_5—Cu3100.6 (18)
S1A_6—Cu13—Cu15104.1 (6)Cu15—S1_5—Cu382.7 (11)
S1_6—Cu13—Cu15104.82 (15)Cu14—S1_5—Cu3142.1 (12)
S1_4—Cu13—Cu1547.94 (8)C1_5—S1_5—Cu4106.3 (16)
Cl12—Cu13—Cu1598.45 (9)Cu15—S1_5—Cu4141.0 (12)
C1A_6—Cu13—Cu15122.3 (13)Cu14—S1_5—Cu485.5 (12)
Cu14—Cu13—Cu1561.30 (5)Cu3—S1_5—Cu479.4 (12)
S1A_6—Cu13—Cu1096.7 (6)C2_5—N1_5—H1A_5109.5
S1_6—Cu13—Cu1097.03 (15)C2_5—N1_5—H1B_5109.5
S1_4—Cu13—Cu1047.39 (8)H1A_5—N1_5—H1B_5109.5
Cl12—Cu13—Cu10133.71 (11)C2_5—N1_5—H1C_5109.5
C1A_6—Cu13—Cu10133.6 (10)H1A_5—N1_5—H1C_5109.5
Cu14—Cu13—Cu10115.71 (6)H1B_5—N1_5—H1C_5109.5
Cu15—Cu13—Cu1087.99 (6)C2_5—C1_5—S1_5119.5 (19)
S1A_6—Cu13—Cu16103.3 (5)C2_5—C1_5—H1AA_5107.4
S1_6—Cu13—Cu16103.28 (13)S1_5—C1_5—H1AA_5107.4
S1_4—Cu13—Cu1699.36 (9)C2_5—C1_5—H1AB_5107.4
Cl12—Cu13—Cu1648.22 (8)S1_5—C1_5—H1AB_5107.4
C1A_6—Cu13—Cu1678.0 (11)H1AA_5—C1_5—H1AB_5107.0
Cu14—Cu13—Cu1663.01 (5)C1_5—C2_5—C3_5111.9 (17)
Cu15—Cu13—Cu1661.47 (5)C1_5—C2_5—N1_5111.8 (18)
Cu10—Cu13—Cu16146.63 (8)C3_5—C2_5—N1_5111.4 (13)
S1_5—Cu14—S1_6127.7 (7)C1_5—C2_5—H2_5107.1
S1A_6—Cu14—S1A_5129.3 (12)C3_5—C2_5—H2_5107.2
S1_5—Cu14—Cl13118.0 (8)N1_5—C2_5—H2_5107.2
S1A_6—Cu14—Cl13108.2 (7)O1_5—C3_5—O2_5123.5 (17)
S1_6—Cu14—Cl13107.55 (18)O1_5—C3_5—C2_5117.9 (14)
S1A_5—Cu14—Cl13118.5 (10)O2_5—C3_5—C2_5118.2 (16)
S1_5—Cu14—Cl11102.7 (8)C1A_5—S1A_5—Cu4114 (2)
S1A_6—Cu14—Cl1199.9 (5)C1A_5—S1A_5—Cu399 (2)
S1_6—Cu14—Cl1199.65 (14)Cu4—S1A_5—Cu382.5 (16)
S1A_5—Cu14—Cl1197.1 (11)C1A_5—S1A_5—Cu14123 (2)
Cl13—Cu14—Cl1192.35 (11)Cu4—S1A_5—Cu1487.6 (17)
S1_5—Cu14—Cu7104.3 (9)Cu3—S1A_5—Cu14136.8 (15)
S1A_6—Cu14—Cu750.2 (4)C1A_5—S1A_5—Cu15107 (2)
S1_6—Cu14—Cu750.40 (12)Cu4—S1A_5—Cu15136.2 (15)
S1A_5—Cu14—Cu7102.0 (11)Cu3—S1A_5—Cu1577.7 (13)
Cl13—Cu14—Cu7134.18 (11)Cu14—S1A_5—Cu1581.2 (15)
Cl11—Cu14—Cu760.45 (8)C2A_5—N1A_5—H1A1_5109.5
S1_5—Cu14—Cu13101.3 (7)C2A_5—N1A_5—H1A2_5109.5
S1A_6—Cu14—Cu1348.2 (5)H1A1_5—N1A_5—H1A2_5109.5
S1_6—Cu14—Cu1348.36 (12)C2A_5—N1A_5—H1A3_5109.5
S1A_5—Cu14—Cu13106.6 (10)H1A1_5—N1A_5—H1A3_5109.5
Cl13—Cu14—Cu1394.96 (10)H1A2_5—N1A_5—H1A3_5109.5
Cl11—Cu14—Cu13147.85 (9)C2A_5—C1A_5—S1A_599 (2)
Cu7—Cu14—Cu1393.02 (6)C2A_5—C1A_5—H1AC_5112.0
S1_5—Cu14—Cu1545.0 (8)S1A_5—C1A_5—H1AC_5112.0
S1A_6—Cu14—Cu15101.9 (6)C2A_5—C1A_5—H1AD_5112.0
S1_6—Cu14—Cu15102.33 (15)S1A_5—C1A_5—H1AD_5112.0
S1A_5—Cu14—Cu1550.6 (11)H1AC_5—C1A_5—H1AD_5109.7
Cl13—Cu14—Cu15103.12 (10)N1A_5—C2A_5—C3A_5116 (2)
Cl11—Cu14—Cu15147.70 (9)N1A_5—C2A_5—C1A_5108 (2)
Cu7—Cu14—Cu15119.59 (7)C3A_5—C2A_5—C1A_599 (2)
Cu13—Cu14—Cu1559.59 (5)N1A_5—C2A_5—H2A_5111.2
S1_5—Cu15—S1_4129.1 (7)C3A_5—C2A_5—H2A_5111.2
S1_5—Cu15—Cl14106.9 (8)C1A_5—C2A_5—H2A_5111.2
S1_4—Cu15—Cl14120.52 (11)O2A_5—C3A_5—O1A_5128 (3)
S1_4—Cu15—S1A_5129.8 (9)O2A_5—C3A_5—C2A_5116 (3)
Cl14—Cu15—S1A_5106.5 (9)O1A_5—C3A_5—C2A_5116 (2)
S1_5—Cu15—Cu350.4 (11)C1_6—S1_6—Cu13119.7 (6)
S1_4—Cu15—Cu3103.52 (9)C1_6—S1_6—Cu798.0 (5)
Cl14—Cu15—Cu3129.66 (10)Cu13—S1_6—Cu7140.8 (3)
S1A_5—Cu15—Cu349.7 (13)C1_6—S1_6—Cu8109.6 (6)
S1_5—Cu15—Cu13102.8 (10)Cu13—S1_6—Cu894.8 (2)
S1_4—Cu15—Cu1349.68 (10)Cu7—S1_6—Cu880.91 (17)
Cl14—Cu15—Cu13105.18 (10)C1_6—S1_6—Cu14104.4 (6)
S1A_5—Cu15—Cu13104.0 (12)Cu13—S1_6—Cu1482.22 (17)
Cu3—Cu15—Cu13122.34 (6)Cu7—S1_6—Cu1478.33 (16)
S1_5—Cu15—Cu12102.6 (9)Cu8—S1_6—Cu14142.2 (3)
S1_4—Cu15—Cu1248.12 (9)C2_6—N1_6—H1A_6109.5
Cl14—Cu15—Cu12142.19 (10)C2_6—N1_6—H1B_6109.5
S1A_5—Cu15—Cu12102.4 (11)H1A_6—N1_6—H1B_6109.5
Cu3—Cu15—Cu1258.39 (5)C2_6—N1_6—H1C_6109.5
Cu13—Cu15—Cu1290.58 (6)H1A_6—N1_6—H1C_6109.5
S1_5—Cu15—Cu1447.1 (11)H1B_6—N1_6—H1C_6109.5
S1_4—Cu15—Cu14103.29 (11)C2_6—C1_6—S1_6109.9 (11)
Cl14—Cu15—Cu14100.56 (10)C2_6—C1_6—H1D_6109.7
S1A_5—Cu15—Cu1448.2 (13)S1_6—C1_6—H1D_6109.7
Cu3—Cu15—Cu1491.03 (6)C2_6—C1_6—H1E_6109.7
Cu13—Cu15—Cu1459.11 (6)S1_6—C1_6—H1E_6109.7
Cu12—Cu15—Cu14116.88 (6)H1D_6—C1_6—H1E_6108.2
Cl13—Cu16—Cl12116.04 (13)C1_6—C2_6—N1_6105.8 (14)
Cl13—Cu16—Cl14120.37 (12)C1_6—C2_6—C3_6109.7 (13)
Cl12—Cu16—Cl14117.17 (13)N1_6—C2_6—C3_6103.0 (11)
Cl13—Cu16—Cl1793.56 (10)C1_6—C2_6—H2_6112.6
Cl12—Cu16—Cl17108.38 (10)N1_6—C2_6—H2_6112.6
Cl14—Cu16—Cl1793.75 (10)C3_6—C2_6—H2_6112.6
Cl13—Cu16—Cu1393.21 (9)O1_6—C3_6—O2_6128.3 (18)
Cl12—Cu16—Cu1348.55 (7)O1_6—C3_6—C2_6116.3 (11)
Cl14—Cu16—Cu13102.38 (8)O2_6—C3_6—C2_6115.4 (11)
Cl17—Cu16—Cu13156.21 (9)H4A_6—O4_6—H4B_6105.8 (3)
Cu20—Cl17—Cu1777.44 (9)C1A_6—S1A_6—Cu1375.8 (15)
Cu20—Cl17—Cu16154.44 (13)C1A_6—S1A_6—Cu7137 (2)
Cu17—Cl17—Cu1684.78 (10)Cu13—S1A_6—Cu7142.4 (15)
Cu18—Cl18—Cu1782.21 (10)C1A_6—S1A_6—Cu8124 (2)
Cu19—Cl19—Cu1781.85 (10)Cu13—S1A_6—Cu895.0 (8)
Cu28—Cl20—Cu2778.24 (9)Cu7—S1A_6—Cu881.2 (6)
Cu21—Cl21—Cu1867.43 (8)C1A_6—S1A_6—Cu1490.9 (17)
Cu28—Cl22—Cu2188.70 (9)Cu13—S1A_6—Cu1482.8 (7)
Cu28—Cl22—Cu32iv78.91 (9)Cu7—S1A_6—Cu1479.0 (6)
Cu21—Cl22—Cu32iv146.01 (11)Cu8—S1A_6—Cu14143.6 (15)
Cu29—Cl23—Cu2883.99 (10)C2A_6—N1A_6—H1AA_6109.5
Cu26—Cl24—Cu2278.41 (9)C2A_6—N1A_6—H1AB_6109.5
Cu30—Cl25—Cu2676.07 (9)H1AA_6—N1A_6—H1AB_6109.5
Cu30—Cl25—Cu26v146.40 (12)C2A_6—N1A_6—H1AC_6109.5
Cu26—Cl25—Cu26v76.32 (9)H1AA_6—N1A_6—H1AC_6109.5
Cu26—Cl27—Cu2393.73 (11)H1AB_6—N1A_6—H1AC_6109.5
Cu32—Cl30—Cu2599.77 (11)C2A_6—C1A_6—S1A_6106 (3)
Cu31—Cl31—Cu3281.30 (10)C2A_6—C1A_6—Cu13154 (3)
Cu31—Cl31—Cu28vi148.72 (13)S1A_6—C1A_6—Cu1358.4 (11)
Cu32—Cl31—Cu28vi75.18 (9)C2A_6—C1A_6—H1BA_6110.5
Cu24—Cl32—Cu3281.82 (10)S1A_6—C1A_6—H1BA_6110.5
Cl19—Cu17—Cl18119.80 (12)Cu13—C1A_6—H1BA_663.0
Cl19—Cu17—Cl17118.19 (11)C2A_6—C1A_6—H1BB_6110.5
Cl18—Cu17—Cl17116.48 (12)S1A_6—C1A_6—H1BB_6110.5
Cl19—Cu17—Cl14102.26 (10)Cu13—C1A_6—H1BB_695.5
Cl18—Cu17—Cl1497.50 (10)H1BA_6—C1A_6—H1BB_6108.7
Cl17—Cu17—Cl1493.63 (10)N1A_6—C2A_6—C1A_6101 (3)
Cl19—Cu17—Cu20101.40 (9)N1A_6—C2A_6—C3A_6142 (4)
Cl18—Cu17—Cu2094.54 (9)C1A_6—C2A_6—C3A_6104 (3)
Cl17—Cu17—Cu2050.29 (7)N1A_6—C2A_6—H2A_6101.6
Cl14—Cu17—Cu20143.34 (9)C1A_6—C2A_6—H2A_6101.6
Cl19—Cu17—Cu1948.85 (7)C3A_6—C2A_6—H2A_6101.6
Cl18—Cu17—Cu19103.89 (8)O1A_6—C3A_6—O2A_6129 (2)
Cl17—Cu17—Cu1995.15 (8)O1A_6—C3A_6—C2A_6115.2 (14)
Cl14—Cu17—Cu19150.15 (8)O2A_6—C3A_6—C2A_6115.3 (14)
Cu20—Cu17—Cu1955.61 (4)C1_7—S1_7—Cu30107.0 (3)
Cl19—Cu17—Cu1896.70 (8)C1_7—S1_7—Cu29119.8 (3)
Cl18—Cu17—Cu1848.61 (7)Cu30—S1_7—Cu2989.79 (10)
Cl17—Cu17—Cu18101.84 (8)C1_7—S1_7—Cu22101.1 (3)
Cl14—Cu17—Cu18146.12 (8)Cu30—S1_7—Cu2273.59 (8)
Cu20—Cu17—Cu1855.87 (4)Cu29—S1_7—Cu22138.90 (11)
Cu19—Cu17—Cu1858.51 (4)C1_7—S1_7—Cu21108.8 (3)
S1_11—Cu18—S1_9123.85 (11)Cu30—S1_7—Cu21136.47 (11)
S1_11—Cu18—Cl18125.71 (12)Cu29—S1_7—Cu2193.35 (10)
S1_9—Cu18—Cl18107.75 (11)Cu22—S1_7—Cu2175.88 (9)
S1_11—Cu18—Cl2198.07 (9)C2_7—N1_7—H1A_7109.5
S1_9—Cu18—Cl2193.08 (9)C2_7—N1_7—H1B_7109.5
Cl18—Cu18—Cl2194.64 (10)H1A_7—N1_7—H1B_7109.5
S1_11—Cu18—Cu20101.28 (8)C2_7—N1_7—H1C_7109.5
S1_9—Cu18—Cu2050.72 (7)H1A_7—N1_7—H1C_7109.5
Cl18—Cu18—Cu2098.45 (9)H1B_7—N1_7—H1C_7109.5
Cl21—Cu18—Cu20143.74 (8)C2_7—C1_7—S1_7116.2 (7)
S1_11—Cu18—Cu2197.71 (8)C2_7—C1_7—H1AA_7108.2
S1_9—Cu18—Cu2149.99 (7)S1_7—C1_7—H1AA_7108.2
Cl18—Cu18—Cu21130.42 (9)C2_7—C1_7—H1AB_7108.2
Cl21—Cu18—Cu2152.36 (7)S1_7—C1_7—H1AB_7108.2
Cu20—Cu18—Cu2194.60 (6)H1AA_7—C1_7—H1AB_7107.4
S1_11—Cu18—Cu1950.05 (7)C1_7—C2_7—N1_7112.5 (7)
S1_9—Cu18—Cu19103.05 (8)C1_7—C2_7—C3_7111.4 (9)
Cl18—Cu18—Cu19106.13 (9)N1_7—C2_7—C3_7109.6 (7)
Cl21—Cu18—Cu19148.03 (7)C1_7—C2_7—H2_7107.7
Cu20—Cu18—Cu1957.48 (4)N1_7—C2_7—H2_7107.7
Cu21—Cu18—Cu19121.01 (6)C3_7—C2_7—H2_7107.7
S1_11—Cu18—Cu17101.91 (8)O1_7—C3_7—O2_7127.9 (9)
S1_9—Cu18—Cu17100.34 (8)O1_7—C3_7—C2_7120.2 (9)
Cl18—Cu18—Cu1749.18 (7)O2_7—C3_7—C2_7111.9 (8)
Cl21—Cu18—Cu17143.70 (8)C1_8—S1_8—Cu24120.5 (4)
Cu20—Cu18—Cu1759.92 (5)C1_8—S1_8—Cu27101.0 (4)
Cu21—Cu18—Cu17150.31 (6)Cu24—S1_8—Cu27138.17 (14)
Cu19—Cu18—Cu1760.32 (4)C1_8—S1_8—Cu29112.0 (4)
S1_12—Cu19—Cl19121.19 (10)Cu24—S1_8—Cu2988.23 (11)
S1_12—Cu19—S1_11125.74 (11)Cu27—S1_8—Cu2980.61 (10)
Cl19—Cu19—S1_11110.75 (11)C1_8—S1_8—Cu25104.3 (4)
S1_12—Cu19—Cu2052.02 (7)Cu24—S1_8—Cu2586.31 (10)
Cl19—Cu19—Cu20106.47 (8)Cu27—S1_8—Cu2577.87 (9)
S1_11—Cu19—Cu20100.58 (8)Cu29—S1_8—Cu25140.61 (13)
S1_12—Cu19—Cu2396.96 (8)C2_8—N1_8—H1A_8109.5
Cl19—Cu19—Cu23134.24 (9)C2_8—N1_8—H1B_8109.5
S1_11—Cu19—Cu2350.44 (7)H1A_8—N1_8—H1B_8109.5
Cu20—Cu19—Cu23117.31 (6)C2_8—N1_8—H1C_8109.5
S1_12—Cu19—Cu18105.59 (8)H1A_8—N1_8—H1C_8109.5
Cl19—Cu19—Cu1899.31 (8)H1B_8—N1_8—H1C_8109.5
S1_11—Cu19—Cu1848.44 (7)C2_8—C1_8—S1_8113.3 (9)
Cu20—Cu19—Cu1858.27 (4)C2_8—C1_8—H1AA_8108.9
Cu23—Cu19—Cu1892.90 (5)S1_8—C1_8—H1AA_8108.9
S1_12—Cu19—Cu17100.71 (8)C2_8—C1_8—H1AB_8108.9
Cl19—Cu19—Cu1749.31 (7)S1_8—C1_8—H1AB_8108.9
S1_11—Cu19—Cu17101.30 (8)H1AA_8—C1_8—H1AB_8107.7
Cu20—Cu19—Cu1760.49 (5)C1_8—C2_8—N1_8110.4 (11)
Cu23—Cu19—Cu17151.71 (6)C1_8—C2_8—C3_8111.0 (11)
Cu18—Cu19—Cu1761.16 (4)N1_8—C2_8—C3_8111.9 (10)
S1_9—Cu20—S1_12131.59 (10)C1_8—C2_8—H2_8107.8
S1_9—Cu20—Cl17121.93 (10)N1_8—C2_8—H2_8107.8
S1_12—Cu20—Cl17106.48 (9)C3_8—C2_8—H2_8107.8
S1_9—Cu20—Cu19111.22 (8)O1_8—C3_8—O2_8121.3 (13)
S1_12—Cu20—Cu1952.45 (8)O1_8—C3_8—C2_8121.7 (12)
Cl17—Cu20—Cu19103.60 (8)O2_8—C3_8—C2_8116.9 (12)
S1_9—Cu20—Cu1852.97 (8)C1_9—S1_9—Cu20116.2 (3)
S1_12—Cu20—Cu18111.47 (9)C1_9—S1_9—Cu27110.3 (4)
Cl17—Cu20—Cu18111.36 (9)Cu20—S1_9—Cu2790.28 (10)
Cu19—Cu20—Cu1864.24 (5)C1_9—S1_9—Cu18107.3 (4)
S1_9—Cu20—Cu17105.73 (9)Cu20—S1_9—Cu1876.31 (9)
S1_12—Cu20—Cu17103.85 (9)Cu27—S1_9—Cu18142.24 (11)
Cl17—Cu20—Cu1752.28 (8)C1_9—S1_9—Cu21103.4 (3)
Cu19—Cu20—Cu1763.90 (5)Cu20—S1_9—Cu21138.21 (11)
Cu18—Cu20—Cu1764.21 (5)Cu27—S1_9—Cu2187.75 (10)
S1_9—Cu20—Cu2598.59 (8)Cu18—S1_9—Cu2180.08 (10)
S1_12—Cu20—Cu2549.91 (8)C2_9—N1_9—H1A_9109.5
Cl17—Cu20—Cu25122.20 (9)C2_9—N1_9—H1B_9109.5
Cu19—Cu20—Cu2596.60 (5)H1A_9—N1_9—H1B_9109.5
Cu18—Cu20—Cu25126.17 (5)C2_9—N1_9—H1C_9109.5
Cu17—Cu20—Cu25153.01 (6)H1A_9—N1_9—H1C_9109.5
S1_7—Cu21—S1_9125.47 (10)H1B_9—N1_9—H1C_9109.5
S1_7—Cu21—Cl22103.97 (9)C2_9—C1_9—S1_9115.2 (6)
S1_9—Cu21—Cl22112.63 (10)C2_9—C1_9—H1D_9108.5
S1_7—Cu21—Cl21113.78 (10)S1_9—C1_9—H1D_9108.5
S1_9—Cu21—Cl2199.74 (10)C2_9—C1_9—H1DE_9108.5
Cl22—Cu21—Cl2198.17 (10)S1_9—C1_9—H1DE_9108.5
S1_7—Cu21—Cu2251.90 (7)H1D_9—C1_9—H1DE_9107.5
S1_9—Cu21—Cu22106.71 (8)C1_9—C2_9—C3_9110.2 (7)
Cl22—Cu21—Cu22140.56 (8)C1_9—C2_9—N1_9113.5 (8)
Cl21—Cu21—Cu2271.92 (7)C3_9—C2_9—N1_9108.8 (8)
S1_7—Cu21—Cu18113.33 (8)C1_9—C2_9—H2_9108.1
S1_9—Cu21—Cu1849.93 (8)C3_9—C2_9—H2_9108.1
Cl22—Cu21—Cu18141.89 (8)N1_9—C2_9—H2_9108.1
Cl21—Cu21—Cu1860.22 (7)O1_9—C3_9—O2_9124.9 (9)
Cu22—Cu21—Cu1866.55 (4)O1_9—C3_9—C2_9116.5 (9)
S1_11—Cu22—S1_7136.31 (10)O2_9—C3_9—C2_9118.3 (10)
S1_11—Cu22—Cl24117.62 (11)C1_10—S1_10—Cu31102.0 (3)
S1_7—Cu22—Cl24106.06 (10)C1_10—S1_10—Cu30119.2 (3)
S1_11—Cu22—Cu30112.01 (8)Cu31—S1_10—Cu30138.57 (12)
S1_7—Cu22—Cu3052.69 (7)C1_10—S1_10—Cu24110.4 (4)
Cl24—Cu22—Cu30103.69 (8)Cu31—S1_10—Cu2479.16 (10)
S1_11—Cu22—Cu21102.36 (8)Cu30—S1_10—Cu2489.92 (11)
S1_7—Cu22—Cu2152.22 (7)C1_10—S1_10—Cu23107.6 (4)
Cl24—Cu22—Cu21120.35 (8)Cu31—S1_10—Cu2379.26 (10)
Cu30—Cu22—Cu2199.50 (6)Cu30—S1_10—Cu2384.02 (10)
S1_11—Cu22—Cu26107.03 (8)Cu24—S1_10—Cu23139.33 (12)
S1_7—Cu22—Cu2699.29 (7)C2_10—N1_10—H1A_10109.5
Cl24—Cu22—Cu2650.68 (7)C2_10—N1_10—H1B_10109.5
Cu30—Cu22—Cu2661.91 (4)H1A_10—N1_10—H1B_10109.5
Cu21—Cu22—Cu26149.48 (6)C2_10—N1_10—H1C_10109.5
S1_11—Cu22—Cu2350.00 (7)H1A_10—N1_10—H1C_10109.5
S1_7—Cu22—Cu23110.93 (8)H1B_10—N1_10—H1C_10109.5
Cl24—Cu22—Cu23114.70 (8)C2_10—C1_10—S1_10114.5 (6)
Cu30—Cu22—Cu2364.71 (5)C2_10—C1_10—H1D_10108.6
Cu21—Cu22—Cu23124.92 (5)S1_10—C1_10—H1D_10108.6
Cu26—Cu22—Cu2371.40 (4)C2_10—C1_10—H1DE_10108.6
S1_11—Cu23—S1_10130.74 (11)S1_10—C1_10—H1DE_10108.6
S1_11—Cu23—Cl27107.60 (11)H1D_10—C1_10—H1DE_10107.6
S1_10—Cu23—Cl27106.22 (11)N1_10—C2_10—C3_10106.6 (8)
S1_11—Cu23—Cl29102.64 (11)N1_10—C2_10—C1_10112.5 (8)
S1_10—Cu23—Cl29105.62 (11)C3_10—C2_10—C1_10109.3 (7)
Cl27—Cu23—Cl2999.91 (11)N1_10—C2_10—H2_10109.5
S1_11—Cu23—Cu31110.46 (8)C3_10—C2_10—H2_10109.5
S1_10—Cu23—Cu3149.04 (7)C1_10—C2_10—H2_10109.5
Cl27—Cu23—Cu31141.71 (9)O1_10—C3_10—O2_10125.8 (9)
Cl29—Cu23—Cu3167.92 (9)O1_10—C3_10—C2_10120.8 (10)
S1_11—Cu23—Cu1950.49 (7)O2_10—C3_10—C2_10113.4 (9)
S1_10—Cu23—Cu19112.11 (8)C1_11—S1_11—Cu22114.0 (3)
Cl27—Cu23—Cu19140.89 (10)C1_11—S1_11—Cu18113.2 (3)
Cl29—Cu23—Cu1962.83 (8)Cu22—S1_11—Cu1890.15 (10)
Cu31—Cu23—Cu1967.52 (5)C1_11—S1_11—Cu23105.6 (3)
S1_11—Cu23—Cu2248.18 (7)Cu22—S1_11—Cu2381.82 (9)
S1_10—Cu23—Cu2296.99 (8)Cu18—S1_11—Cu23140.22 (14)
Cl27—Cu23—Cu2291.03 (8)C1_11—S1_11—Cu19107.0 (3)
Cl29—Cu23—Cu22150.82 (10)Cu22—S1_11—Cu19138.06 (13)
Cu31—Cu23—Cu22117.61 (6)Cu18—S1_11—Cu1981.51 (9)
Cu19—Cu23—Cu2291.82 (5)Cu23—S1_11—Cu1979.07 (9)
S1_11—Cu23—Cu3099.64 (8)C2_11—N1_11—H1A_11109.5
S1_10—Cu23—Cu3046.90 (7)C2_11—N1_11—H1B_11109.5
Cl27—Cu23—Cu3088.51 (8)H1A_11—N1_11—H1B_11109.5
Cl29—Cu23—Cu30152.44 (11)C2_11—N1_11—H1C_11109.5
Cu31—Cu23—Cu3089.21 (6)H1A_11—N1_11—H1C_11109.5
Cu19—Cu23—Cu30123.60 (6)H1B_11—N1_11—H1C_11109.5
Cu22—Cu23—Cu3053.64 (4)C2_11—C1_11—S1_11116.1 (7)
S1_8—Cu24—S1_10128.15 (11)C2_11—C1_11—H1AA_11108.3
S1_8—Cu24—Cl32122.91 (12)S1_11—C1_11—H1AA_11108.3
S1_10—Cu24—Cl32108.09 (11)C2_11—C1_11—H1AB_11108.3
S1_8—Cu24—Cu31104.05 (9)S1_11—C1_11—H1AB_11108.3
S1_10—Cu24—Cu3150.24 (7)H1AA_11—C1_11—H1AB_11107.4
Cl32—Cu24—Cu31104.50 (9)C3_11—C2_11—N1_11107.5 (8)
S1_8—Cu24—Cu32107.70 (9)C3_11—C2_11—C1_11110.2 (10)
S1_10—Cu24—Cu3297.64 (8)N1_11—C2_11—C1_11113.3 (8)
Cl32—Cu24—Cu3249.49 (7)C3_11—C2_11—H2_11108.6
Cu31—Cu24—Cu3262.58 (5)N1_11—C2_11—H2_11108.6
S1_8—Cu25—S1_12130.93 (11)C1_11—C2_11—H2_11108.6
S1_8—Cu25—Cl30103.93 (11)O1_11—C3_11—O2_11121.8 (12)
S1_12—Cu25—Cl30108.56 (10)O1_11—C3_11—C2_11122.6 (10)
S1_8—Cu25—Cl28105.84 (11)O2_11—C3_11—C2_11115.0 (11)
S1_12—Cu25—Cl28105.10 (11)C1_12—S1_12—Cu31114.3 (3)
Cl30—Cu25—Cl2897.69 (10)C1_12—S1_12—Cu20109.0 (3)
S1_8—Cu25—Cu2750.11 (7)Cu31—S1_12—Cu20136.06 (11)
S1_12—Cu25—Cu27109.11 (8)C1_12—S1_12—Cu19115.8 (4)
Cl30—Cu25—Cu27142.27 (10)Cu31—S1_12—Cu1992.02 (11)
Cl28—Cu25—Cu2770.49 (8)Cu20—S1_12—Cu1975.54 (9)
S1_8—Cu25—Cu3198.45 (8)C1_12—S1_12—Cu25102.6 (4)
S1_12—Cu25—Cu3147.78 (7)Cu31—S1_12—Cu2582.12 (10)
Cl30—Cu25—Cu3188.80 (8)Cu20—S1_12—Cu2581.52 (10)
Cl28—Cu25—Cu31152.41 (10)Cu19—S1_12—Cu25139.87 (11)
Cu27—Cu25—Cu31118.57 (6)C2_12—N1_12—H1A_12109.5
S1_8—Cu25—Cu20109.99 (8)C2_12—N1_12—H1B_12109.5
S1_12—Cu25—Cu2048.57 (7)H1A_12—N1_12—H1B_12109.5
Cl30—Cu25—Cu20146.00 (9)C2_12—N1_12—H1C_12109.5
Cl28—Cu25—Cu2071.12 (9)H1A_12—N1_12—H1C_12109.5
Cu27—Cu25—Cu2065.65 (5)H1B_12—N1_12—H1C_12109.5
Cu31—Cu25—Cu2088.57 (5)C2_12—C1_12—S1_12114.9 (7)
Cl24—Cu26—Cl27120.65 (11)C2_12—C1_12—H1AA_12108.5
Cl24—Cu26—Cl25118.76 (10)S1_12—C1_12—H1AA_12108.5
Cl27—Cu26—Cl25114.22 (11)C2_12—C1_12—H1AB_12108.5
Cl24—Cu26—Cl25v96.60 (9)S1_12—C1_12—H1AB_12108.5
Cl27—Cu26—Cl25v98.93 (10)H1AA_12—C1_12—H1AB_12107.5
Cl25—Cu26—Cl25v99.93 (9)N1_12—C2_12—C1_12111.0 (8)
Cl24—Cu26—Cu3098.60 (8)N1_12—C2_12—C3_12109.5 (8)
Cl27—Cu26—Cu3094.15 (9)C1_12—C2_12—C3_12110.2 (9)
Cl25—Cu26—Cu3051.27 (7)N1_12—C2_12—H2_12108.7
Cl25v—Cu26—Cu30151.19 (8)C1_12—C2_12—H2_12108.7
Cl24—Cu26—Cu2250.91 (6)C3_12—C2_12—H2_12108.7
Cl27—Cu26—Cu2294.55 (8)O1_12—C3_12—O2_12126.1 (10)
Cl25—Cu26—Cu22101.78 (7)O1_12—C3_12—C2_12118.2 (10)
Cl25v—Cu26—Cu22146.94 (8)O2_12—C3_12—C2_12115.7 (9)
Cu30—Cu26—Cu2255.85 (4)H1A_13—O1_13—H1B_13112 (5)
Cl24—Cu26—Cu26v101.19 (7)
Cu5—S1_1—C1_1—C2_1173 (2)Cu13—S1A_6—C1A_6—C2A_6157 (3)
Cu10—S1_1—C1_1—C2_189 (3)Cu7—S1A_6—C1A_6—C2A_646 (4)
Cu8—S1_1—C1_1—C2_110 (3)Cu8—S1A_6—C1A_6—C2A_670 (3)
Cu6—S1_1—C1_1—C2_1108 (3)Cu14—S1A_6—C1A_6—C2A_6121 (2)
S1_1—C1_1—C2_1—C3_1166.7 (19)Cu7—S1A_6—C1A_6—Cu13157 (2)
S1_1—C1_1—C2_1—N1_174 (3)Cu8—S1A_6—C1A_6—Cu1386.5 (14)
C1_1—C2_1—C3_1—O1_1140 (3)Cu14—S1A_6—C1A_6—Cu1382.4 (8)
N1_1—C2_1—C3_1—O1_119 (3)S1A_6—C1A_6—C2A_6—N1A_681 (5)
C1_1—C2_1—C3_1—O2_135 (3)Cu13—C1A_6—C2A_6—N1A_6131 (6)
N1_1—C2_1—C3_1—O2_1156 (2)S1A_6—C1A_6—C2A_6—C3A_6128 (4)
Cu8—S1A_1—C1A_1—C2A_181 (6)Cu13—C1A_6—C2A_6—C3A_679 (7)
Cu6—S1A_1—C1A_1—C2A_124 (7)N1A_6—C2A_6—C3A_6—O1A_677 (10)
Cu10—S1A_1—C1A_1—C2A_1177 (5)C1A_6—C2A_6—C3A_6—O1A_6154 (4)
Cu5—S1A_1—C1A_1—C2A_1103 (6)N1A_6—C2A_6—C3A_6—O2A_6106 (10)
S1A_1—C1A_1—C2A_1—N1A_178 (6)C1A_6—C2A_6—C3A_6—O2A_623 (4)
S1A_1—C1A_1—C2A_1—C3A_1147 (5)Cu30—S1_7—C1_7—C2_7110.9 (6)
C1A_1—C2A_1—C3A_1—O1A_1107 (7)Cu29—S1_7—C1_7—C2_711.1 (8)
N1A_1—C2A_1—C3A_1—O1A_125 (7)Cu22—S1_7—C1_7—C2_7173.0 (6)
C1A_1—C2A_1—C3A_1—O2A_171 (8)Cu21—S1_7—C1_7—C2_794.3 (6)
N1A_1—C2A_1—C3A_1—O2A_1157 (4)S1_7—C1_7—C2_7—N1_767.5 (9)
Cu5—S1_2—C1_2—C2_279.5 (10)S1_7—C1_7—C2_7—C3_7169.0 (7)
Cu2—S1_2—C1_2—C2_224.2 (11)C1_7—C2_7—C3_7—O1_7129.1 (10)
Cu3—S1_2—C1_2—C2_2114.6 (9)N1_7—C2_7—C3_7—O1_74.0 (14)
Cu12—S1_2—C1_2—C2_2161.2 (9)C1_7—C2_7—C3_7—O2_750.7 (11)
S1_2—C1_2—C2_2—C3_2163.3 (12)N1_7—C2_7—C3_7—O2_7175.7 (9)
S1_2—C1_2—C2_2—N1_273.6 (15)Cu24—S1_8—C1_8—C2_82.2 (11)
C1_2—C2_2—C3_2—O1_2141 (2)Cu27—S1_8—C1_8—C2_8176.5 (8)
N1_2—C2_2—C3_2—O1_214 (3)Cu29—S1_8—C1_8—C2_899.3 (9)
C1_2—C2_2—C3_2—O2_225 (3)Cu25—S1_8—C1_8—C2_896.3 (9)
N1_2—C2_2—C3_2—O2_2152 (2)S1_8—C1_8—C2_8—N1_871.9 (12)
Cu4—S1_3—C1_3—C2_36.5 (11)S1_8—C1_8—C2_8—C3_8163.4 (9)
Cu7—S1_3—C1_3—C2_386.9 (9)C1_8—C2_8—C3_8—O1_8114.5 (17)
Cu2—S1_3—C1_3—C2_388.6 (9)N1_8—C2_8—C3_8—O1_89 (2)
Cu6—S1_3—C1_3—C2_3174.8 (8)C1_8—C2_8—C3_8—O2_863.2 (18)
S1_3—C1_3—C2_3—N1_364.4 (11)N1_8—C2_8—C3_8—O2_8173.0 (14)
S1_3—C1_3—C2_3—C3_3174.3 (8)Cu20—S1_9—C1_9—C2_910.2 (10)
N1_3—C2_3—C3_3—O2_33.6 (12)Cu27—S1_9—C1_9—C2_990.7 (8)
C1_3—C2_3—C3_3—O2_3119.2 (11)Cu18—S1_9—C1_9—C2_993.1 (8)
N1_3—C2_3—C3_3—O1_3174.8 (8)Cu21—S1_9—C1_9—C2_9176.7 (7)
C1_3—C2_3—C3_3—O1_362.4 (12)S1_9—C1_9—C2_9—C3_9176.4 (8)
Cu15—S1_4—C1_4—C2_43.7 (12)S1_9—C1_9—C2_9—N1_961.3 (10)
Cu10—S1_4—C1_4—C2_4177.8 (9)C1_9—C2_9—C3_9—O1_957.1 (13)
Cu12—S1_4—C1_4—C2_492.3 (9)N1_9—C2_9—C3_9—O1_9177.9 (9)
Cu13—S1_4—C1_4—C2_494.7 (10)C1_9—C2_9—C3_9—O2_9116.8 (11)
S1_4—C1_4—C2_4—C3_4167.2 (10)N1_9—C2_9—C3_9—O2_98.2 (12)
S1_4—C1_4—C2_4—N1_470.6 (12)Cu31—S1_10—C1_10—C2_10176.7 (7)
N1_4—C2_4—C3_4—O1_418.0 (18)Cu30—S1_10—C1_10—C2_108.0 (10)
C1_4—C2_4—C3_4—O1_4141.5 (14)Cu24—S1_10—C1_10—C2_1093.9 (8)
N1_4—C2_4—C3_4—O2_4157.4 (12)Cu23—S1_10—C1_10—C2_10100.9 (8)
C1_4—C2_4—C3_4—O2_433.9 (18)S1_10—C1_10—C2_10—N1_1061.7 (10)
Cu15—S1_5—C1_5—C2_578 (3)S1_10—C1_10—C2_10—C3_10179.8 (7)
Cu14—S1_5—C1_5—C2_521 (4)N1_10—C2_10—C3_10—O1_106.8 (12)
Cu3—S1_5—C1_5—C2_5164 (3)C1_10—C2_10—C3_10—O1_10115.0 (10)
Cu4—S1_5—C1_5—C2_5114 (3)N1_10—C2_10—C3_10—O2_10175.3 (8)
S1_5—C1_5—C2_5—C3_5161 (2)C1_10—C2_10—C3_10—O2_1062.9 (12)
S1_5—C1_5—C2_5—N1_573 (3)Cu22—S1_11—C1_11—C2_1173.4 (8)
C1_5—C2_5—C3_5—O1_544 (3)Cu18—S1_11—C1_11—C2_1127.8 (9)
N1_5—C2_5—C3_5—O1_5170 (2)Cu23—S1_11—C1_11—C2_11161.2 (7)
C1_5—C2_5—C3_5—O2_5144 (3)Cu19—S1_11—C1_11—C2_11115.7 (7)
N1_5—C2_5—C3_5—O2_518 (3)S1_11—C1_11—C2_11—C3_11162.7 (7)
S1A_5—C1A_5—C2A_5—N1A_573 (3)S1_11—C1_11—C2_11—N1_1176.8 (10)
S1A_5—C1A_5—C2A_5—C3A_5166 (2)N1_11—C2_11—C3_11—O1_114.1 (18)
N1A_5—C2A_5—C3A_5—O2A_524 (4)C1_11—C2_11—C3_11—O1_11119.8 (14)
C1A_5—C2A_5—C3A_5—O2A_5139 (3)N1_11—C2_11—C3_11—O2_11167.0 (12)
N1A_5—C2A_5—C3A_5—O1A_5158 (3)C1_11—C2_11—C3_11—O2_1169.1 (14)
C1A_5—C2A_5—C3A_5—O1A_543 (3)Cu31—S1_12—C1_12—C2_1283.5 (7)
Cu13—S1_6—C1_6—C2_68.7 (14)Cu20—S1_12—C1_12—C2_12104.3 (7)
Cu7—S1_6—C1_6—C2_6177.8 (11)Cu19—S1_12—C1_12—C2_1221.6 (8)
Cu8—S1_6—C1_6—C2_699.0 (12)Cu25—S1_12—C1_12—C2_12170.4 (6)
Cu14—S1_6—C1_6—C2_697.9 (12)S1_12—C1_12—C2_12—N1_1269.9 (10)
S1_6—C1_6—C2_6—N1_680.6 (15)S1_12—C1_12—C2_12—C3_12168.6 (7)
S1_6—C1_6—C2_6—C3_6168.9 (11)N1_12—C2_12—C3_12—O1_123.2 (17)
C1_6—C2_6—C3_6—O1_6129 (2)C1_12—C2_12—C3_12—O1_12119.2 (13)
N1_6—C2_6—C3_6—O1_617 (3)N1_12—C2_12—C3_12—O2_12175.4 (11)
C1_6—C2_6—C3_6—O2_652 (3)C1_12—C2_12—C3_12—O2_1262.3 (14)
N1_6—C2_6—C3_6—O2_6165 (2)
Symmetry codes: (i) x+1/2, y1/2, 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, y1/2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1_1—H1A_1···Cl60.912.733.554 (19)151
N1_1—H1A_1···Cl160.912.663.148 (16)115
N1_1—H1B_1···Cl3iii0.912.813.42 (2)126
N1A_1—H1AA_1···Cl70.912.743.34 (4)125
N1A_1—H1AA_1···Cl90.912.543.28 (3)138
N1_2—H1A_2···Cl40.912.783.395 (15)126
N1_2—H1A_2···O2A_5iii0.912.483.04 (2)120
N1_2—H1C_2···Cl50.912.193.101 (15)175
N1_3—H1A_3···Cl100.912.693.592 (9)171
N1_3—H1B_3···O2_30.912.132.605 (10)112
N1_3—H1C_3···Cl20.912.533.306 (8)143
N1_3—H1C_3···Cl110.912.683.228 (9)120
N1_4—H1B_4···Cl150.912.443.199 (10)141
N1_4—H1B_4···S1_40.912.823.300 (10)114
N1_5—H1B_5···O2_120.912.363.14 (3)144
N1_5—H1C_5···Cl110.912.763.46 (2)134
N1_5—H1C_5···Cl130.912.493.24 (2)139
N1A_5—H1A2_5···Cl20.912.743.46 (2)137
N1A_5—H1A2_5···Cl110.912.422.99 (2)121
N1A_5—H1A2_5···S1A_50.912.683.22 (4)119
N1A_5—H1A3_5···Cl4i0.912.823.49 (3)132
N1_6—H1B_6···O3_60.911.922.70 (3)142
N1_6—H1C_6···Cl160.912.533.311 (16)145
N1_6—H1C_6···S1_60.912.893.330 (16)111
N1A_6—H1AC_6···Cl110.912.743.60 (7)158
N1_7—H1B_7···Cl230.912.773.435 (9)131
N1_7—H1B_7···Cl260.912.583.315 (9)138
N1_7—H1C_7···O1_130.911.992.803 (12)148
N1_8—H1C_8···Cl260.912.513.370 (12)158
N1_8—H1C_8···S1_80.912.833.286 (13)112
N1_9—H1A_9···Cl200.912.853.585 (9)139
N1_9—H1A_9···O1_10iv0.912.122.796 (11)130
N1_9—H1B_9···O4_60.912.012.86 (3)154
N1_9—H1C_9···Cl170.912.793.348 (9)121
N1_9—H1C_9···Cl280.912.453.211 (9)142
N1_10—H1B_10···Cl250.912.773.239 (9)113
N1_10—H1B_10···Cl260.912.573.363 (8)146
N1_10—H1C_10···O2_9vi0.912.152.856 (12)134
N1_11—H1A_11···O1_13v0.912.082.971 (13)167
N1_11—H1C_11···Cl210.912.613.362 (10)141
N1_11—H1C_11···Cl240.912.613.235 (9)126
N1_12—H1A_12···Cl310.912.923.387 (9)113
N1_12—H1C_12···Cl290.912.443.316 (9)161
O4_6—H4B_6···Cl120.84 (1)2.89 (10)3.32 (3)114 (8)
O4_6—H4B_6···O3_60.84 (1)1.76 (7)2.51 (4)148 (10)
O1_13—H1A_13···Cl250.82 (3)2.97 (3)3.501 (9)125 (2)
Symmetry codes: (i) x+1/2, y1/2, 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, y1/2, z.
Comparison of infrared band assignments (cm-1) for 1 and L-cysteine hydrochloride, L-CysH2·HCl (Dokken et al., 2009) top
1L-CysH2·HClAssignment
776 w770 wγ CH2
819 w839 wδ COO-
871 mw868 mwν CC, δ COO-
944 w929 wν CN, ν CC
1060 mw1058 mwν CN, ν CC
1127 mw1141 mwNH3+
1203 s1201 sν CO, δ OH (COOH)
1247 mw1272 wγ CH2
1317 w1344 wδ CH
1415 m1427 mδ as CH3, δ CH2
1484 s1477 sh
1574 mw1571 mwδ as NH3+, ν as COO-
1601 sh1619 wδ as NH3+, ν as COO-
1724 vs1743 vsν CO
1968 w
2641 sh2645 wν CH2
2923 s2943 shν NH3+, ν CH2, ν CH3
3011 s3051 shν NH3+
3453 m
 

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