Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805008159/hb6163sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805008159/hb6163Isup2.hkl |
CCDC reference: 270331
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.019 Å
- R factor = 0.051
- wR factor = 0.118
- Data-to-parameter ratio = 11.7
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT341_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 19
Alert level C PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.88 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C17 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C19
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 26.99 From the CIF: _reflns_number_total 3797 Count of symmetry unique reflns 3565 Completeness (_total/calc) 106.51% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 232 Fraction of Friedel pairs measured 0.065 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: XSCANS (Bruker, 1996); cell refinement: XSCANS; data reduction: SHELXTL (Bruker, 1997); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
(C8H20N)2[Cu(C3S5)2] | F(000) = 1500 |
Mr = 716.70 | Dx = 1.455 Mg m−3 |
Monoclinic, Cc | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: C -2yc | Cell parameters from 36 reflections |
a = 26.880 (4) Å | θ = 10.3–12.5° |
b = 8.0090 (11) Å | µ = 1.32 mm−1 |
c = 18.294 (3) Å | T = 293 K |
β = 123.836 (8)° | Plate, black |
V = 3271.4 (8) Å3 | 0.43 × 0.41 × 0.02 mm |
Z = 4 |
Bruker P4 diffractometer | 2119 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.060 |
Graphite monochromator | θmax = 27.0°, θmin = 2.3° |
ω scans | h = −1→34 |
Absorption correction: ψ scan (XSCANS; Bruker, 1996) | k = −1→10 |
Tmin = 0.50, Tmax = 0.97 | l = −23→19 |
4357 measured reflections | 3 standard reflections every 97 reflections |
3797 independent reflections | intensity decay: none |
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.051 | w = 1/[σ2(Fo2) + (0.0434P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.118 | (Δ/σ)max < 0.001 |
S = 0.95 | Δρmax = 0.37 e Å−3 |
3797 reflections | Δρmin = −0.38 e Å−3 |
325 parameters | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
14 restraints | Extinction coefficient: 0.00184 (14) |
Primary atom site location: structure-invariant direct methods | Absolute structure: Flack (1983), 232 Friedel pairs |
Secondary atom site location: difference Fourier map | Absolute structure parameter: −0.01 (2) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.6834 (4) | −0.2494 (13) | 0.5018 (6) | 0.053 (2) | |
C2 | 0.7324 (5) | 0.0068 (12) | 0.4749 (7) | 0.053 (3) | |
C3 | 0.7692 (5) | −0.1227 (12) | 0.4898 (6) | 0.052 (3) | |
C4 | 0.9375 (4) | 0.3520 (12) | 0.4757 (6) | 0.044 (2) | |
C5 | 0.9223 (4) | 0.4637 (11) | 0.5162 (5) | 0.042 (2) | |
C6 | 1.0067 (4) | 0.6065 (14) | 0.5062 (6) | 0.061 (3) | |
C7 | 0.7412 (6) | 0.2230 (15) | 0.6821 (8) | 0.079 (4) | |
H7A | 0.7433 | 0.1740 | 0.6354 | 0.095* | |
H7B | 0.7085 | 0.3028 | 0.6550 | 0.095* | |
C8 | 0.7255 (7) | 0.0850 (16) | 0.7233 (10) | 0.107 (5) | |
H8A | 0.6865 | 0.0417 | 0.6803 | 0.161* | |
H8B | 0.7256 | 0.1294 | 0.7722 | 0.161* | |
H8C | 0.7545 | −0.0030 | 0.7435 | 0.161* | |
C9 | 0.7957 (5) | 0.4116 (15) | 0.8105 (7) | 0.074 (3) | |
H9A | 0.8341 | 0.4655 | 0.8490 | 0.089* | |
H9B | 0.7904 | 0.3325 | 0.8459 | 0.089* | |
C10 | 0.7472 (6) | 0.5433 (16) | 0.7770 (9) | 0.089 (4) | |
H10A | 0.7434 | 0.5779 | 0.8240 | 0.133* | |
H10B | 0.7098 | 0.4978 | 0.7299 | 0.133* | |
H10C | 0.7576 | 0.6378 | 0.7559 | 0.133* | |
C11 | 0.8503 (6) | 0.1996 (17) | 0.7910 (8) | 0.091 (4) | |
H11A | 0.8450 | 0.1290 | 0.8292 | 0.109* | |
H11B | 0.8864 | 0.2648 | 0.8278 | 0.109* | |
C12 | 0.8582 (7) | 0.0884 (18) | 0.7295 (10) | 0.113 (5) | |
H12A | 0.8910 | 0.0129 | 0.7640 | 0.170* | |
H12B | 0.8664 | 0.1572 | 0.6944 | 0.170* | |
H12C | 0.8222 | 0.0258 | 0.6917 | 0.170* | |
C13 | 0.8046 (4) | 0.4336 (13) | 0.6831 (6) | 0.060 (3) | |
H13A | 0.8077 | 0.3677 | 0.6412 | 0.072* | |
H13B | 0.7687 | 0.5011 | 0.6499 | 0.072* | |
C14 | 0.8582 (5) | 0.5487 (15) | 0.7310 (8) | 0.078 (4) | |
H14A | 0.8611 | 0.6119 | 0.6889 | 0.118* | |
H14B | 0.8940 | 0.4837 | 0.7667 | 0.118* | |
H14C | 0.8536 | 0.6235 | 0.7678 | 0.118* | |
C15 | 0.9990 (5) | 0.0007 (18) | 0.7083 (9) | 0.093 (5) | |
H15A | 0.9948 | −0.0707 | 0.6623 | 0.111* | |
H15B | 0.9659 | 0.0791 | 0.6808 | 0.111* | |
C16 | 0.9943 (7) | −0.1066 (18) | 0.7726 (11) | 0.115 (5) | |
H16A | 0.9590 | −0.1748 | 0.7408 | 0.172* | |
H16B | 0.9919 | −0.0360 | 0.8130 | 0.172* | |
H16C | 1.0290 | −0.1769 | 0.8047 | 0.172* | |
C17 | 1.0623 (5) | 0.2250 (13) | 0.8132 (6) | 0.060 (3) | |
H17A | 1.1012 | 0.2781 | 0.8408 | 0.073* | |
H17B | 1.0612 | 0.1677 | 0.8590 | 0.073* | |
C18 | 1.0149 (6) | 0.3593 (16) | 0.7749 (10) | 0.106 (5) | |
H18A | 1.0227 | 0.4362 | 0.8204 | 0.159* | |
H18B | 0.9762 | 0.3093 | 0.7502 | 0.159* | |
H18C | 1.0156 | 0.4179 | 0.7296 | 0.159* | |
C19 | 1.1107 (5) | −0.0189 (14) | 0.8000 (7) | 0.060 (3) | |
H19A | 1.1466 | 0.0466 | 0.8211 | 0.072* | |
H19B | 1.1123 | −0.0595 | 0.8512 | 0.072* | |
C20 | 1.1123 (6) | −0.1664 (16) | 0.7511 (9) | 0.102 (5) | |
H20A | 1.1457 | −0.2361 | 0.7908 | 0.154* | |
H20B | 1.1162 | −0.1287 | 0.7047 | 0.154* | |
H20C | 1.0758 | −0.2289 | 0.7263 | 0.154* | |
C21 | 1.0563 (6) | 0.1830 (15) | 0.6724 (7) | 0.081 (4) | |
H21A | 1.0574 | 0.0975 | 0.6358 | 0.097* | |
H21B | 1.0191 | 0.2440 | 0.6364 | 0.097* | |
C22 | 1.1083 (7) | 0.3030 (16) | 0.7026 (10) | 0.105 (5) | |
H22A | 1.1110 | 0.3298 | 0.6537 | 0.158* | |
H22B | 1.1449 | 0.2514 | 0.7482 | 0.158* | |
H22C | 1.1017 | 0.4033 | 0.7248 | 0.158* | |
N1 | 0.7977 (4) | 0.3159 (10) | 0.7416 (5) | 0.053 (2) | |
N2 | 1.0567 (4) | 0.0970 (11) | 0.7488 (5) | 0.059 (2) | |
S1 | 0.64091 (14) | −0.3720 (4) | 0.5184 (2) | 0.0739 (9) | |
S2 | 0.67048 (13) | −0.0389 (4) | 0.4788 (2) | 0.0637 (7) | |
S3 | 0.74482 (12) | −0.3173 (3) | 0.50325 (18) | 0.0589 (7) | |
S4 | 0.74722 (12) | 0.2118 (3) | 0.4620 (2) | 0.0612 (7) | |
S5 | 0.83679 (13) | −0.1080 (3) | 0.49924 (19) | 0.0586 (7) | |
S6 | 0.90315 (13) | 0.1579 (3) | 0.43952 (19) | 0.0615 (7) | |
S7 | 0.87215 (12) | 0.4287 (3) | 0.54429 (18) | 0.0572 (7) | |
S8 | 0.99263 (12) | 0.4123 (4) | 0.45915 (18) | 0.0631 (8) | |
S9 | 0.96196 (12) | 0.6522 (4) | 0.54297 (18) | 0.0624 (7) | |
S10 | 1.05620 (15) | 0.7410 (5) | 0.5117 (2) | 0.0915 (11) | |
Cu1 | 0.83932 (5) | 0.17145 (14) | 0.48493 (6) | 0.0507 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.055 (6) | 0.048 (5) | 0.051 (6) | −0.009 (5) | 0.026 (5) | 0.001 (5) |
C2 | 0.050 (6) | 0.044 (6) | 0.058 (6) | −0.006 (5) | 0.025 (5) | 0.000 (5) |
C3 | 0.061 (6) | 0.044 (6) | 0.058 (6) | −0.010 (5) | 0.036 (6) | −0.001 (5) |
C4 | 0.047 (5) | 0.041 (5) | 0.041 (5) | −0.002 (5) | 0.023 (5) | −0.002 (4) |
C5 | 0.034 (5) | 0.043 (5) | 0.033 (5) | −0.002 (5) | 0.008 (4) | 0.006 (4) |
C6 | 0.051 (7) | 0.071 (8) | 0.049 (6) | −0.013 (6) | 0.020 (6) | −0.001 (6) |
C7 | 0.102 (10) | 0.074 (8) | 0.076 (8) | −0.001 (8) | 0.060 (8) | 0.000 (7) |
C8 | 0.136 (14) | 0.075 (9) | 0.138 (13) | −0.019 (10) | 0.093 (12) | 0.001 (9) |
C9 | 0.068 (8) | 0.096 (9) | 0.060 (7) | −0.014 (7) | 0.037 (6) | −0.019 (7) |
C10 | 0.087 (9) | 0.095 (10) | 0.098 (9) | −0.001 (9) | 0.061 (8) | −0.017 (8) |
C11 | 0.088 (9) | 0.116 (11) | 0.076 (8) | 0.060 (9) | 0.050 (7) | 0.045 (8) |
C12 | 0.123 (9) | 0.105 (8) | 0.125 (9) | 0.041 (7) | 0.077 (7) | 0.014 (7) |
C13 | 0.056 (7) | 0.066 (7) | 0.047 (6) | 0.008 (6) | 0.023 (5) | 0.003 (5) |
C14 | 0.078 (9) | 0.086 (9) | 0.072 (8) | −0.008 (8) | 0.042 (7) | −0.002 (7) |
C15 | 0.050 (7) | 0.094 (10) | 0.085 (9) | 0.008 (8) | 0.008 (7) | −0.026 (8) |
C16 | 0.092 (8) | 0.106 (8) | 0.146 (10) | −0.012 (7) | 0.067 (7) | 0.012 (7) |
C17 | 0.063 (7) | 0.062 (7) | 0.053 (6) | 0.004 (6) | 0.030 (6) | −0.007 (5) |
C18 | 0.092 (10) | 0.086 (10) | 0.116 (12) | 0.025 (8) | 0.044 (10) | −0.016 (9) |
C19 | 0.051 (6) | 0.061 (7) | 0.058 (6) | 0.006 (6) | 0.023 (6) | 0.003 (6) |
C20 | 0.075 (9) | 0.091 (11) | 0.114 (11) | 0.013 (8) | 0.036 (8) | −0.023 (9) |
C21 | 0.085 (9) | 0.084 (9) | 0.053 (6) | 0.029 (8) | 0.025 (6) | 0.028 (7) |
C22 | 0.118 (12) | 0.100 (12) | 0.118 (11) | 0.005 (10) | 0.078 (10) | 0.033 (9) |
N1 | 0.047 (5) | 0.058 (5) | 0.051 (4) | 0.015 (5) | 0.024 (4) | 0.005 (5) |
N2 | 0.046 (5) | 0.062 (6) | 0.045 (4) | 0.013 (5) | 0.011 (4) | −0.002 (5) |
S1 | 0.072 (2) | 0.073 (2) | 0.083 (2) | −0.0134 (17) | 0.0473 (18) | 0.0065 (17) |
S2 | 0.0545 (16) | 0.0547 (16) | 0.0771 (18) | 0.0008 (15) | 0.0336 (15) | 0.0046 (17) |
S3 | 0.0602 (17) | 0.0401 (14) | 0.0748 (19) | 0.0004 (14) | 0.0365 (15) | 0.0093 (14) |
S4 | 0.0534 (16) | 0.0411 (15) | 0.0809 (19) | 0.0038 (13) | 0.0324 (15) | 0.0080 (14) |
S5 | 0.0653 (17) | 0.0386 (12) | 0.081 (2) | 0.0045 (14) | 0.0463 (16) | 0.0055 (14) |
S6 | 0.076 (2) | 0.0484 (15) | 0.0716 (18) | −0.0095 (15) | 0.0480 (17) | −0.0126 (14) |
S7 | 0.0607 (16) | 0.0487 (16) | 0.0685 (16) | −0.0138 (14) | 0.0398 (15) | −0.0142 (14) |
S8 | 0.0596 (17) | 0.0710 (19) | 0.0632 (17) | −0.0045 (15) | 0.0370 (15) | −0.0041 (15) |
S9 | 0.0614 (17) | 0.0583 (18) | 0.0699 (17) | −0.0186 (15) | 0.0381 (15) | −0.0160 (15) |
S10 | 0.087 (3) | 0.109 (3) | 0.090 (2) | −0.043 (2) | 0.056 (2) | −0.018 (2) |
Cu1 | 0.0531 (7) | 0.0400 (6) | 0.0526 (7) | −0.0053 (7) | 0.0256 (7) | −0.0014 (7) |
C1—S1 | 1.658 (10) | C13—N1 | 1.514 (12) |
C1—S3 | 1.724 (10) | C13—H13A | 0.9700 |
C1—S2 | 1.725 (10) | C13—H13B | 0.9700 |
C2—C3 | 1.353 (12) | C14—H14A | 0.9600 |
C2—S4 | 1.736 (10) | C14—H14B | 0.9600 |
C2—S2 | 1.744 (11) | C14—H14C | 0.9600 |
C3—S5 | 1.730 (10) | C15—N2 | 1.506 (15) |
C3—S3 | 1.761 (10) | C15—C16 | 1.519 (18) |
C4—C5 | 1.360 (12) | C15—H15A | 0.9700 |
C4—S8 | 1.738 (9) | C15—H15B | 0.9700 |
C4—S6 | 1.740 (9) | C16—H16A | 0.9600 |
C5—S7 | 1.713 (10) | C16—H16B | 0.9600 |
C5—S9 | 1.754 (9) | C16—H16C | 0.9600 |
C6—S10 | 1.672 (10) | C17—N2 | 1.505 (12) |
C6—S9 | 1.711 (10) | C17—C18 | 1.509 (14) |
C6—S8 | 1.715 (11) | C17—H17A | 0.9700 |
C7—N1 | 1.485 (14) | C17—H17B | 0.9700 |
C7—C8 | 1.523 (16) | C18—H18A | 0.9600 |
C7—H7A | 0.9700 | C18—H18B | 0.9600 |
C7—H7B | 0.9700 | C18—H18C | 0.9600 |
C8—H8A | 0.9600 | C19—C20 | 1.497 (15) |
C8—H8B | 0.9600 | C19—N2 | 1.527 (13) |
C8—H8C | 0.9600 | C19—H19A | 0.9700 |
C9—N1 | 1.503 (13) | C19—H19B | 0.9700 |
C9—C10 | 1.516 (15) | C20—H20A | 0.9600 |
C9—H9A | 0.9700 | C20—H20B | 0.9600 |
C9—H9B | 0.9700 | C20—H20C | 0.9600 |
C10—H10A | 0.9600 | C21—C22 | 1.524 (17) |
C10—H10B | 0.9600 | C21—N2 | 1.553 (13) |
C10—H10C | 0.9600 | C21—H21A | 0.9700 |
C11—N1 | 1.504 (13) | C21—H21B | 0.9700 |
C11—C12 | 1.539 (16) | C22—H22A | 0.9600 |
C11—H11A | 0.9700 | C22—H22B | 0.9600 |
C11—H11B | 0.9700 | C22—H22C | 0.9600 |
C12—H12A | 0.9600 | S4—Cu1 | 2.292 (3) |
C12—H12B | 0.9600 | S5—Cu1 | 2.259 (3) |
C12—H12C | 0.9600 | S6—Cu1 | 2.288 (3) |
C13—C14 | 1.512 (14) | S7—Cu1 | 2.266 (3) |
S1—C1—S3 | 124.2 (6) | C16—C15—H15B | 108.6 |
S1—C1—S2 | 123.9 (6) | H15A—C15—H15B | 107.6 |
S3—C1—S2 | 111.9 (5) | C15—C16—H16A | 109.5 |
C3—C2—S4 | 123.7 (7) | C15—C16—H16B | 109.5 |
C3—C2—S2 | 116.0 (7) | H16A—C16—H16B | 109.5 |
S4—C2—S2 | 120.1 (6) | C15—C16—H16C | 109.5 |
C2—C3—S5 | 125.3 (7) | H16A—C16—H16C | 109.5 |
C2—C3—S3 | 114.8 (7) | H16B—C16—H16C | 109.5 |
S5—C3—S3 | 119.8 (6) | N2—C17—C18 | 115.6 (9) |
C5—C4—S8 | 117.1 (7) | N2—C17—H17A | 108.4 |
C5—C4—S6 | 122.5 (7) | C18—C17—H17A | 108.4 |
S8—C4—S6 | 120.4 (6) | N2—C17—H17B | 108.4 |
C4—C5—S7 | 125.5 (7) | C18—C17—H17B | 108.4 |
C4—C5—S9 | 113.5 (7) | H17A—C17—H17B | 107.5 |
S7—C5—S9 | 120.9 (6) | C17—C18—H18A | 109.5 |
S10—C6—S9 | 123.3 (7) | C17—C18—H18B | 109.5 |
S10—C6—S8 | 124.0 (6) | H18A—C18—H18B | 109.5 |
S9—C6—S8 | 112.6 (6) | C17—C18—H18C | 109.5 |
N1—C7—C8 | 117.0 (11) | H18A—C18—H18C | 109.5 |
N1—C7—H7A | 108.1 | H18B—C18—H18C | 109.5 |
C8—C7—H7A | 108.1 | C20—C19—N2 | 116.5 (9) |
N1—C7—H7B | 108.1 | C20—C19—H19A | 108.2 |
C8—C7—H7B | 108.1 | N2—C19—H19A | 108.2 |
H7A—C7—H7B | 107.3 | C20—C19—H19B | 108.2 |
C7—C8—H8A | 109.5 | N2—C19—H19B | 108.2 |
C7—C8—H8B | 109.5 | H19A—C19—H19B | 107.3 |
H8A—C8—H8B | 109.5 | C19—C20—H20A | 109.5 |
C7—C8—H8C | 109.5 | C19—C20—H20B | 109.5 |
H8A—C8—H8C | 109.5 | H20A—C20—H20B | 109.5 |
H8B—C8—H8C | 109.5 | C19—C20—H20C | 109.5 |
N1—C9—C10 | 116.1 (9) | H20A—C20—H20C | 109.5 |
N1—C9—H9A | 108.3 | H20B—C20—H20C | 109.5 |
C10—C9—H9A | 108.3 | C22—C21—N2 | 114.2 (9) |
N1—C9—H9B | 108.3 | C22—C21—H21A | 108.7 |
C10—C9—H9B | 108.3 | N2—C21—H21A | 108.7 |
H9A—C9—H9B | 107.4 | C22—C21—H21B | 108.7 |
C9—C10—H10A | 109.5 | N2—C21—H21B | 108.7 |
C9—C10—H10B | 109.5 | H21A—C21—H21B | 107.6 |
H10A—C10—H10B | 109.5 | C21—C22—H22A | 109.5 |
C9—C10—H10C | 109.5 | C21—C22—H22B | 109.5 |
H10A—C10—H10C | 109.5 | H22A—C22—H22B | 109.5 |
H10B—C10—H10C | 109.5 | C21—C22—H22C | 109.5 |
N1—C11—C12 | 112.7 (10) | H22A—C22—H22C | 109.5 |
N1—C11—H11A | 109.1 | H22B—C22—H22C | 109.5 |
C12—C11—H11A | 109.1 | C7—N1—C9 | 111.7 (8) |
N1—C11—H11B | 109.1 | C7—N1—C11 | 111.5 (9) |
C12—C11—H11B | 109.1 | C9—N1—C11 | 105.9 (8) |
H11A—C11—H11B | 107.8 | C7—N1—C13 | 105.9 (8) |
C11—C12—H12A | 109.5 | C9—N1—C13 | 110.6 (8) |
C11—C12—H12B | 109.5 | C11—N1—C13 | 111.4 (8) |
H12A—C12—H12B | 109.5 | C17—N2—C15 | 111.2 (9) |
C11—C12—H12C | 109.5 | C17—N2—C19 | 106.7 (7) |
H12A—C12—H12C | 109.5 | C15—N2—C19 | 111.0 (9) |
H12B—C12—H12C | 109.5 | C17—N2—C21 | 110.5 (8) |
C14—C13—N1 | 115.0 (9) | C15—N2—C21 | 107.2 (9) |
C14—C13—H13A | 108.5 | C19—N2—C21 | 110.4 (8) |
N1—C13—H13A | 108.5 | C1—S2—C2 | 98.5 (5) |
C14—C13—H13B | 108.5 | C1—S3—C3 | 98.4 (5) |
N1—C13—H13B | 108.5 | C2—S4—Cu1 | 98.5 (4) |
H13A—C13—H13B | 107.5 | C3—S5—Cu1 | 98.8 (4) |
C13—C14—H14A | 109.5 | C4—S6—Cu1 | 99.6 (3) |
C13—C14—H14B | 109.5 | C5—S7—Cu1 | 99.6 (3) |
H14A—C14—H14B | 109.5 | C6—S8—C4 | 97.8 (5) |
C13—C14—H14C | 109.5 | C6—S9—C5 | 99.0 (5) |
H14A—C14—H14C | 109.5 | S5—Cu1—S7 | 150.94 (12) |
H14B—C14—H14C | 109.5 | S5—Cu1—S6 | 94.14 (10) |
N2—C15—C16 | 114.6 (10) | S7—Cu1—S6 | 92.66 (10) |
N2—C15—H15A | 108.6 | S5—Cu1—S4 | 93.53 (10) |
C16—C15—H15A | 108.6 | S7—Cu1—S4 | 93.00 (10) |
N2—C15—H15B | 108.6 | S6—Cu1—S4 | 153.19 (11) |
S4—C2—C3—S5 | 0.4 (13) | C3—C2—S2—C1 | −0.2 (9) |
S2—C2—C3—S5 | −174.0 (6) | S4—C2—S2—C1 | −174.8 (6) |
S4—C2—C3—S3 | 178.4 (6) | S1—C1—S3—C3 | −175.7 (7) |
S2—C2—C3—S3 | 4.1 (10) | S2—C1—S3—C3 | 5.4 (6) |
S8—C4—C5—S7 | −176.6 (5) | C2—C3—S3—C1 | −5.8 (9) |
S6—C4—C5—S7 | 4.6 (11) | S5—C3—S3—C1 | 172.3 (6) |
S8—C4—C5—S9 | 0.7 (9) | C3—C2—S4—Cu1 | −2.6 (9) |
S6—C4—C5—S9 | −178.1 (5) | S2—C2—S4—Cu1 | 171.6 (5) |
C8—C7—N1—C9 | −64.1 (13) | C2—C3—S5—Cu1 | 2.1 (9) |
C8—C7—N1—C11 | 54.1 (13) | S3—C3—S5—Cu1 | −175.9 (5) |
C8—C7—N1—C13 | 175.4 (10) | C5—C4—S6—Cu1 | −1.6 (8) |
C10—C9—N1—C7 | −60.6 (13) | S8—C4—S6—Cu1 | 179.6 (5) |
C10—C9—N1—C11 | 177.8 (10) | C4—C5—S7—Cu1 | −4.5 (8) |
C10—C9—N1—C13 | 57.0 (12) | S9—C5—S7—Cu1 | 178.3 (4) |
C12—C11—N1—C7 | 57.2 (14) | S10—C6—S8—C4 | −178.8 (7) |
C12—C11—N1—C9 | 178.9 (10) | S9—C6—S8—C4 | −1.5 (6) |
C12—C11—N1—C13 | −60.8 (13) | C5—C4—S8—C6 | 0.5 (8) |
C14—C13—N1—C7 | 176.8 (9) | S6—C4—S8—C6 | 179.3 (6) |
C14—C13—N1—C9 | 55.6 (11) | S10—C6—S9—C5 | 179.2 (6) |
C14—C13—N1—C11 | −61.8 (12) | S8—C6—S9—C5 | 1.8 (6) |
C18—C17—N2—C15 | −62.3 (13) | C4—C5—S9—C6 | −1.6 (7) |
C18—C17—N2—C19 | 176.6 (10) | S7—C5—S9—C6 | 175.9 (6) |
C18—C17—N2—C21 | 56.5 (13) | C3—S5—Cu1—S7 | 99.9 (4) |
C16—C15—N2—C17 | −65.2 (14) | C3—S5—Cu1—S6 | −157.0 (4) |
C16—C15—N2—C19 | 53.4 (14) | C3—S5—Cu1—S4 | −2.7 (4) |
C16—C15—N2—C21 | 174.0 (11) | C5—S7—Cu1—S5 | 105.9 (3) |
C20—C19—N2—C17 | 174.9 (10) | C5—S7—Cu1—S6 | 2.4 (3) |
C20—C19—N2—C15 | 53.7 (13) | C5—S7—Cu1—S4 | −151.4 (3) |
C20—C19—N2—C21 | −65.0 (13) | C4—S6—Cu1—S5 | −152.6 (3) |
C22—C21—N2—C17 | 51.9 (13) | C4—S6—Cu1—S7 | −0.9 (3) |
C22—C21—N2—C15 | 173.1 (10) | C4—S6—Cu1—S4 | 101.2 (4) |
C22—C21—N2—C19 | −65.9 (12) | C2—S4—Cu1—S5 | 2.9 (4) |
S1—C1—S2—C2 | 177.5 (7) | C2—S4—Cu1—S7 | −148.8 (4) |
S3—C1—S2—C2 | −3.7 (6) | C2—S4—Cu1—S6 | 109.3 (4) |