Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S205322961600944X/lf3035sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S205322961600944X/lf3035Isup2.hkl |
CCDC reference: 933082
Data collection: APEX2 (Bruker, 2012); cell refinement: APEX2 (Bruker 2012); data reduction: SAINT (Bruker, 2009); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: Mercury (Macrae et al., 2008); software used to prepare material for publication: PLATON (Spek, 2009) and SHELXTL (Bruker, 2001).
[Cu2Ni(C2N3)2(C17H16N2O2)2(C2H6OS)2] | F(000) = 2128 |
Mr = 1034.78 | Dx = 1.572 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 19.196 (3) Å | Cell parameters from 121 reflections |
b = 10.2943 (15) Å | θ = 4.7–24.2° |
c = 22.347 (3) Å | µ = 1.55 mm−1 |
β = 97.998 (7)° | T = 150 K |
V = 4373.0 (11) Å3 | Block, green |
Z = 4 | 0.20 × 0.11 × 0.08 mm |
Bruker APEXII QUAZAR three-circle diffractometer | 6279 reflections with I > 2σ(I) |
Radiation source: microfocus sealed tube, ImuS | Rint = 0.044 |
Multilayer QUAZAR mirrors monochromator | θmax = 25.0°, θmin = 1.1° |
φ and ω scans | h = −22→22 |
Absorption correction: multi-scan (SADABS; Bruker, 2008) | k = −12→12 |
Tmin = 0.79, Tmax = 0.89 | l = −26→25 |
32278 measured reflections | 5 standard reflections every 20 reflections |
7699 independent reflections | intensity decay: 0.3% |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.031 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.074 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0238P)2 + 4.3048P] where P = (Fo2 + 2Fc2)/3 |
7699 reflections | (Δ/σ)max = 0.001 |
602 parameters | Δρmax = 0.57 e Å−3 |
40 restraints | Δρmin = −0.45 e Å−3 |
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. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
C1 | 0.10590 (13) | 0.4573 (2) | 0.40246 (11) | 0.0213 (6) | |
C2 | 0.04229 (13) | 0.5053 (3) | 0.41814 (11) | 0.0256 (6) | |
C3 | −0.01803 (15) | 0.4260 (3) | 0.40909 (12) | 0.0340 (7) | |
H3 | −0.0611 | 0.4588 | 0.4193 | 0.041* | |
C4 | −0.01641 (16) | 0.3029 (3) | 0.38599 (13) | 0.0363 (7) | |
H4 | −0.0578 | 0.2513 | 0.3799 | 0.044* | |
C5 | 0.04683 (15) | 0.2549 (3) | 0.37158 (12) | 0.0308 (7) | |
H5 | 0.0487 | 0.1694 | 0.3559 | 0.037* | |
C6 | 0.10700 (14) | 0.3299 (2) | 0.37979 (11) | 0.0252 (6) | |
H6 | 0.1498 | 0.2949 | 0.37 | 0.03* | |
C7 | 0.03453 (14) | 0.6344 (3) | 0.44222 (12) | 0.0287 (6) | |
H7 | −0.012 | 0.6592 | 0.4472 | 0.034* | |
C8 | 0.16391 (13) | 0.7694 (2) | 0.30434 (11) | 0.0199 (6) | |
C9 | 0.10097 (13) | 0.6983 (2) | 0.29776 (11) | 0.0240 (6) | |
H9 | 0.1024 | 0.6074 | 0.305 | 0.029* | |
C10 | 0.03743 (14) | 0.7580 (3) | 0.28112 (12) | 0.0296 (6) | |
H10 | −0.0045 | 0.7079 | 0.2781 | 0.035* | |
C11 | 0.03287 (14) | 0.8905 (3) | 0.26847 (12) | 0.0313 (7) | |
H11 | −0.0115 | 0.9307 | 0.2568 | 0.038* | |
C12 | 0.09331 (14) | 0.9612 (3) | 0.27317 (12) | 0.0276 (6) | |
H12 | 0.0908 | 1.0514 | 0.2641 | 0.033* | |
C13 | 0.15952 (13) | 0.9038 (2) | 0.29116 (11) | 0.0215 (6) | |
C14 | 0.21941 (14) | 0.9897 (2) | 0.29556 (12) | 0.0251 (6) | |
H14 | 0.2094 | 1.0791 | 0.2883 | 0.03* | |
C15 | 0.39874 (13) | 0.5377 (2) | 0.32244 (11) | 0.0213 (6) | |
C16 | 0.39858 (15) | 0.4059 (3) | 0.30612 (12) | 0.0290 (6) | |
H16 | 0.3557 | 0.3583 | 0.3018 | 0.035* | |
C17 | 0.45961 (16) | 0.3449 (3) | 0.29633 (14) | 0.0362 (7) | |
H17 | 0.458 | 0.2564 | 0.2843 | 0.043* | |
C18 | 0.52367 (16) | 0.4099 (3) | 0.30364 (14) | 0.0387 (7) | |
H18 | 0.5658 | 0.3662 | 0.2977 | 0.046* | |
C19 | 0.52461 (15) | 0.5389 (3) | 0.31960 (13) | 0.0331 (7) | |
H19 | 0.5683 | 0.5838 | 0.3254 | 0.04* | |
C20 | 0.46296 (13) | 0.6062 (2) | 0.32761 (12) | 0.0244 (6) | |
C21 | 0.46950 (14) | 0.7431 (3) | 0.34160 (12) | 0.0265 (6) | |
H21 | 0.5161 | 0.7745 | 0.3522 | 0.032* | |
C22 | 0.33935 (14) | 0.8242 (3) | 0.48574 (13) | 0.0307 (7) | |
C23 | 0.33655 (13) | 0.6935 (2) | 0.46546 (12) | 0.0233 (6) | |
C24 | 0.39924 (13) | 0.6227 (3) | 0.46971 (12) | 0.0286 (6) | |
H24 | 0.3981 | 0.5347 | 0.4568 | 0.034* | |
C25 | 0.46236 (15) | 0.6787 (3) | 0.49235 (14) | 0.0367 (7) | |
H25 | 0.5043 | 0.6289 | 0.4948 | 0.044* | |
C26 | 0.46572 (16) | 0.8078 (3) | 0.51190 (15) | 0.0451 (9) | |
H26 | 0.5096 | 0.8459 | 0.5275 | 0.054* | |
C27 | 0.40490 (16) | 0.8785 (3) | 0.50821 (15) | 0.0441 (8) | |
H27 | 0.4071 | 0.9665 | 0.5212 | 0.053* | |
C28 | 0.27848 (16) | 0.9063 (3) | 0.48315 (13) | 0.0333 (7) | |
H28 | 0.2878 | 0.9954 | 0.4919 | 0.04* | |
C29 | 0.44677 (15) | 0.9617 (3) | 0.35587 (14) | 0.0341 (7) | |
H29A | 0.4724 | 0.992 | 0.323 | 0.041* | |
H29B | 0.4807 | 0.9594 | 0.3935 | 0.041* | |
C30 | 0.38987 (15) | 1.0579 (3) | 0.36354 (13) | 0.0326 (7) | |
H30A | 0.4114 | 1.1445 | 0.3722 | 0.039* | |
H30B | 0.3669 | 1.0322 | 0.3988 | 0.039* | |
C31 | 0.33495 (14) | 1.0675 (3) | 0.30869 (13) | 0.0322 (7) | |
H31A | 0.3098 | 1.1514 | 0.3091 | 0.039* | |
H31B | 0.3579 | 1.0642 | 0.2717 | 0.039* | |
C32 | 0.16399 (16) | 0.9875 (3) | 0.47149 (14) | 0.0365 (7) | |
H32A | 0.1795 | 1.0589 | 0.4468 | 0.044* | |
H32B | 0.1664 | 1.0195 | 0.5135 | 0.044* | |
C33 | 0.08869 (16) | 0.9543 (3) | 0.44797 (14) | 0.0394 (8) | |
H33A | 0.0591 | 1.0321 | 0.4514 | 0.047* | |
H33B | 0.0854 | 0.9321 | 0.4046 | 0.047* | |
C34 | 0.06001 (15) | 0.8446 (3) | 0.48026 (13) | 0.0355 (7) | |
H34A | 0.0767 | 0.8516 | 0.5241 | 0.043* | |
H34B | 0.008 | 0.8491 | 0.4744 | 0.043* | |
C35 | 0.32076 (14) | 0.3040 (2) | 0.44670 (12) | 0.0230 (6) | |
C36 | 0.35488 (14) | 0.2300 (3) | 0.54316 (15) | 0.0302 (7) | |
C37 | 0.18153 (14) | 0.3725 (3) | 0.24958 (13) | 0.0266 (6) | |
C38 | 0.12317 (17) | 0.3490 (3) | 0.15470 (16) | 0.0443 (8) | |
C39 | 0.19216 (16) | 0.3501 (3) | 0.54086 (14) | 0.0422 (8) | |
H39A | 0.1469 | 0.3554 | 0.5562 | 0.063* | |
H39B | 0.2171 | 0.2715 | 0.5565 | 0.063* | |
H39C | 0.1842 | 0.347 | 0.4966 | 0.063* | |
C40 | 0.24759 (19) | 0.4632 (3) | 0.64390 (13) | 0.0522 (9) | |
H40A | 0.2739 | 0.5342 | 0.6659 | 0.078* | |
H40B | 0.2712 | 0.3805 | 0.6549 | 0.078* | |
H40C | 0.1998 | 0.4607 | 0.6545 | 0.078* | |
Cu1 | 0.319533 (16) | 0.78078 (3) | 0.31965 (15) | 0.02213 (9) | |
Cu2 | 0.182485 (16) | 0.69250 (3) | 0.45381 (14) | 0.02217 (9) | |
N1 | 0.42051 (11) | 0.8275 (2) | 0.34159 (10) | 0.0253 (5) | |
N2 | 0.28430 (11) | 0.95965 (19) | 0.30808 (10) | 0.0237 (5) | |
N3 | 0.21353 (12) | 0.8761 (2) | 0.47067 (10) | 0.0270 (5) | |
N4 | 0.08250 (12) | 0.7192 (2) | 0.45759 (10) | 0.0272 (5) | |
N5 | 0.29330 (11) | 0.3673 (2) | 0.40845 (10) | 0.0248 (5) | |
N6 | 0.35487 (15) | 0.2232 (2) | 0.48493 (12) | 0.0460 (7) | |
N7 | 0.35886 (14) | 0.2236 (3) | 0.59454 (13) | 0.0460 (7) | |
N8 | 0.21149 (12) | 0.4284 (2) | 0.28973 (10) | 0.0258 (5) | |
N9 | 0.14802 (15) | 0.2987 (2) | 0.20773 (13) | 0.0461 (7) | |
N10 | 0.09963 (17) | 0.3827 (4) | 0.10755 (14) | 0.0701 (10) | |
Ni1 | 0.25145 (16) | 0.52865 (3) | 0.364121 (14) | 0.01851 (9) | |
O1 | 0.22489 (9) | 0.71155 (15) | 0.32244 (8) | 0.0238 (4) | |
O2 | 0.33993 (8) | 0.59648 (16) | 0.33241 (8) | 0.0232 (4) | |
O3 | 0.27623 (9) | 0.64001 (16) | 0.44193 (8) | 0.0232 (4) | |
O4 | 0.16409 (9) | 0.52875 (16) | 0.40891 (7) | 0.0215 (4) | |
O5 | 0.19633 (11) | 0.60592 (19) | 0.55076 (8) | 0.0385 (5) | |
O6 | 0.31963 (10) | 0.76640 (19) | 0.21731 (9) | 0.0370 (5) | |
S1 | 0.24373 (4) | 0.48925 (7) | 0.56486 (3) | 0.03211 (17) | |
S3 | 0.29814 (10) | 0.70026 (17) | 0.15510 (8) | 0.0308 (6) | 0.406 (2) |
C1A | 0.3262 (6) | 0.5372 (8) | 0.1710 (4) | 0.060 (3) | 0.406 (2) |
H1A1 | 0.3777 | 0.5335 | 0.1766 | 0.091* | 0.406 (2) |
H1A2 | 0.3073 | 0.481 | 0.1373 | 0.091* | 0.406 (2) |
H1A3 | 0.309 | 0.5076 | 0.208 | 0.091* | 0.406 (2) |
C41 | 0.2065 (7) | 0.6704 (19) | 0.1575 (7) | 0.036 (3) | 0.406 (2) |
H41A | 0.1993 | 0.6491 | 0.199 | 0.054* | 0.406 (2) |
H41B | 0.1907 | 0.5976 | 0.1308 | 0.054* | 0.406 (2) |
H41C | 0.1793 | 0.7482 | 0.1441 | 0.054* | 0.406 (2) |
S2 | 0.30059 (7) | 0.62484 (11) | 0.19631 (5) | 0.0317 (4) | 0.594 (2) |
C2A | 0.3555 (5) | 0.6071 (9) | 0.1403 (4) | 0.116 (4) | 0.594 (2) |
H2A1 | 0.3484 | 0.6805 | 0.1122 | 0.174* | 0.594 (2) |
H2A2 | 0.3441 | 0.5259 | 0.1182 | 0.174* | 0.594 (2) |
H2A3 | 0.4047 | 0.605 | 0.1592 | 0.174* | 0.594 (2) |
C42 | 0.2197 (6) | 0.6412 (16) | 0.1482 (6) | 0.100 (6) | 0.594 (2) |
H42A | 0.1817 | 0.6559 | 0.1726 | 0.15* | 0.594 (2) |
H42B | 0.2101 | 0.5616 | 0.1243 | 0.15* | 0.594 (2) |
H42C | 0.2224 | 0.7151 | 0.1209 | 0.15* | 0.594 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0195 (14) | 0.0265 (14) | 0.0168 (13) | −0.0009 (12) | −0.0012 (11) | 0.0050 (11) |
C2 | 0.0198 (14) | 0.0350 (15) | 0.0219 (14) | 0.0017 (12) | 0.0028 (11) | 0.0042 (12) |
C3 | 0.0231 (15) | 0.0489 (19) | 0.0305 (16) | −0.0025 (14) | 0.0055 (13) | 0.0048 (14) |
C4 | 0.0265 (17) | 0.0456 (19) | 0.0363 (17) | −0.0148 (14) | 0.0028 (13) | 0.0042 (14) |
C5 | 0.0393 (18) | 0.0280 (15) | 0.0246 (15) | −0.0118 (13) | 0.0026 (13) | 0.0029 (12) |
C6 | 0.0260 (15) | 0.0251 (14) | 0.0246 (14) | −0.0031 (12) | 0.0038 (12) | 0.0029 (11) |
C7 | 0.0190 (14) | 0.0408 (17) | 0.0265 (15) | 0.0088 (13) | 0.0041 (12) | 0.0040 (13) |
C8 | 0.0197 (14) | 0.0225 (13) | 0.0177 (13) | 0.0026 (11) | 0.0030 (11) | −0.0002 (10) |
C9 | 0.0226 (15) | 0.0230 (14) | 0.0257 (14) | 0.0003 (11) | 0.0016 (12) | 0.0024 (11) |
C10 | 0.0205 (15) | 0.0380 (16) | 0.0286 (15) | −0.0013 (13) | −0.0024 (12) | 0.0008 (13) |
C11 | 0.0224 (15) | 0.0358 (16) | 0.0337 (16) | 0.0101 (13) | −0.0035 (12) | 0.0018 (13) |
C12 | 0.0318 (16) | 0.0229 (14) | 0.0276 (15) | 0.0067 (12) | 0.0024 (12) | 0.0028 (11) |
C13 | 0.0239 (14) | 0.0204 (13) | 0.0209 (13) | 0.0045 (11) | 0.0051 (11) | 0.0011 (10) |
C14 | 0.0321 (16) | 0.0150 (13) | 0.0291 (15) | 0.0035 (12) | 0.0083 (12) | 0.0022 (11) |
C15 | 0.0215 (14) | 0.0191 (13) | 0.0236 (14) | 0.0033 (11) | 0.0043 (11) | 0.0031 (11) |
C16 | 0.0294 (16) | 0.0215 (14) | 0.0384 (16) | −0.0017 (12) | 0.0132 (13) | 0.0013 (12) |
C17 | 0.0423 (19) | 0.0216 (15) | 0.0493 (19) | 0.0046 (14) | 0.0230 (15) | 0.0012 (13) |
C18 | 0.0333 (18) | 0.0354 (17) | 0.051 (2) | 0.0101 (14) | 0.0208 (15) | 0.0032 (14) |
C19 | 0.0197 (15) | 0.0359 (16) | 0.0448 (18) | 0.0025 (13) | 0.0080 (13) | 0.0043 (14) |
C20 | 0.0208 (14) | 0.0234 (14) | 0.0286 (14) | 0.0011 (12) | 0.0015 (11) | 0.0026 (11) |
C21 | 0.0180 (14) | 0.0283 (15) | 0.0324 (16) | −0.0062 (12) | 0.0004 (12) | 0.0021 (12) |
C22 | 0.0271 (16) | 0.0222 (14) | 0.0399 (17) | 0.0013 (12) | −0.0054 (13) | −0.0047 (12) |
C23 | 0.0208 (14) | 0.0215 (13) | 0.0263 (14) | −0.0024 (11) | −0.0017 (12) | −0.0008 (11) |
C24 | 0.0229 (15) | 0.0211 (14) | 0.0394 (16) | −0.0006 (12) | −0.0043 (13) | −0.0001 (12) |
C25 | 0.0253 (16) | 0.0316 (16) | 0.0494 (19) | 0.0038 (13) | −0.0086 (14) | −0.0010 (14) |
C26 | 0.0293 (18) | 0.0382 (18) | 0.061 (2) | −0.0077 (14) | −0.0158 (16) | −0.0075 (16) |
C27 | 0.0382 (19) | 0.0260 (16) | 0.063 (2) | −0.0047 (14) | −0.0109 (16) | −0.0128 (15) |
C28 | 0.0406 (19) | 0.0180 (14) | 0.0396 (17) | −0.0014 (13) | −0.0001 (14) | −0.0082 (12) |
C29 | 0.0282 (16) | 0.0234 (14) | 0.0484 (18) | −0.0093 (13) | −0.0025 (14) | −0.0048 (13) |
C30 | 0.0376 (17) | 0.0203 (14) | 0.0396 (17) | −0.0075 (13) | 0.0047 (14) | −0.0035 (12) |
C31 | 0.0296 (16) | 0.0199 (14) | 0.0471 (18) | −0.0046 (12) | 0.0054 (14) | 0.0060 (13) |
C32 | 0.0423 (18) | 0.0209 (14) | 0.0473 (18) | 0.0110 (13) | 0.0097 (15) | −0.0017 (13) |
C33 | 0.047 (2) | 0.0355 (17) | 0.0376 (17) | 0.0216 (15) | 0.0133 (15) | 0.0055 (14) |
C34 | 0.0309 (17) | 0.0378 (17) | 0.0396 (17) | 0.0132 (14) | 0.0108 (14) | −0.0033 (14) |
C35 | 0.0213 (14) | 0.0159 (13) | 0.0325 (15) | −0.0001 (11) | 0.0057 (12) | −0.0057 (12) |
C36 | 0.0233 (16) | 0.0221 (14) | 0.043 (2) | 0.0025 (12) | −0.0039 (14) | 0.0050 (13) |
C37 | 0.0267 (15) | 0.0205 (13) | 0.0340 (16) | −0.0010 (12) | 0.0092 (13) | 0.0004 (13) |
C38 | 0.0361 (19) | 0.056 (2) | 0.040 (2) | −0.0162 (16) | 0.0053 (16) | −0.0228 (17) |
C39 | 0.0355 (18) | 0.0466 (19) | 0.0425 (19) | 0.0066 (15) | −0.0017 (15) | −0.0031 (15) |
C40 | 0.070 (3) | 0.054 (2) | 0.0285 (17) | 0.0013 (19) | −0.0063 (17) | 0.0046 (15) |
Cu1 | 0.01742 (18) | 0.01421 (16) | 0.03453 (19) | −0.00064 (13) | 0.00275 (14) | 0.00188 (13) |
Cu2 | 0.01973 (18) | 0.01897 (16) | 0.02714 (18) | 0.00432 (13) | 0.00084 (14) | −0.00223 (13) |
N1 | 0.0225 (12) | 0.0189 (11) | 0.0335 (13) | −0.0025 (10) | 0.0010 (10) | 0.0006 (10) |
N2 | 0.0253 (13) | 0.0152 (11) | 0.0309 (12) | 0.0001 (10) | 0.0051 (10) | 0.0006 (9) |
N3 | 0.0302 (14) | 0.0197 (11) | 0.0306 (13) | 0.0059 (10) | 0.0027 (10) | −0.0015 (10) |
N4 | 0.0230 (13) | 0.0314 (13) | 0.0269 (12) | 0.0085 (11) | 0.0023 (10) | −0.0017 (10) |
N5 | 0.0258 (12) | 0.0196 (11) | 0.0292 (12) | 0.0039 (10) | 0.0049 (10) | 0.0010 (10) |
N6 | 0.0602 (19) | 0.0374 (15) | 0.0373 (16) | 0.0279 (14) | −0.0042 (14) | 0.0024 (12) |
N7 | 0.0422 (17) | 0.0510 (17) | 0.0422 (17) | 0.0085 (13) | −0.0030 (13) | 0.0131 (13) |
N8 | 0.0294 (13) | 0.0214 (11) | 0.0265 (12) | −0.0030 (10) | 0.0031 (11) | −0.0001 (10) |
N9 | 0.0529 (18) | 0.0338 (15) | 0.0481 (17) | −0.0100 (13) | −0.0051 (14) | −0.0145 (13) |
N10 | 0.061 (2) | 0.108 (3) | 0.0389 (18) | −0.026 (2) | −0.0037 (16) | −0.0156 (18) |
Ni1 | 0.01730 (18) | 0.01430 (16) | 0.02367 (18) | −0.00009 (13) | 0.00191 (14) | 0.00033 (13) |
O1 | 0.0162 (9) | 0.0170 (9) | 0.0378 (11) | −0.0002 (7) | 0.0024 (8) | 0.0060 (8) |
O2 | 0.0163 (9) | 0.0156 (9) | 0.0382 (11) | 0.0016 (7) | 0.0058 (8) | 0.0030 (8) |
O3 | 0.0176 (9) | 0.0190 (9) | 0.0320 (10) | 0.0005 (7) | 0.0002 (8) | −0.0042 (8) |
O4 | 0.0170 (9) | 0.0211 (9) | 0.0262 (9) | −0.0003 (8) | 0.0022 (8) | −0.0028 (7) |
O5 | 0.0459 (13) | 0.0411 (12) | 0.0274 (11) | 0.0190 (10) | 0.0011 (9) | −0.0001 (9) |
O6 | 0.0328 (11) | 0.0361 (11) | 0.0403 (12) | −0.0010 (9) | −0.0009 (9) | −0.0129 (9) |
S1 | 0.0316 (4) | 0.0358 (4) | 0.0284 (4) | 0.0080 (3) | 0.0024 (3) | 0.0065 (3) |
S3 | 0.0358 (11) | 0.0340 (11) | 0.0237 (10) | 0.0007 (8) | 0.0078 (8) | −0.0002 (8) |
C1A | 0.076 (7) | 0.051 (6) | 0.055 (6) | 0.027 (5) | 0.010 (5) | −0.010 (5) |
C41 | 0.029 (5) | 0.051 (8) | 0.031 (5) | −0.018 (5) | 0.013 (4) | −0.006 (5) |
S2 | 0.0454 (8) | 0.0249 (7) | 0.0244 (7) | −0.0048 (6) | 0.0030 (6) | −0.0023 (5) |
C2A | 0.164 (9) | 0.081 (6) | 0.127 (7) | −0.040 (6) | 0.110 (7) | −0.063 (5) |
C42 | 0.108 (10) | 0.070 (8) | 0.098 (10) | −0.036 (7) | −0.068 (8) | 0.020 (7) |
C1—O4 | 1.328 (3) | C31—H31A | 0.99 |
C1—C2 | 1.406 (4) | C31—H31B | 0.99 |
C1—C6 | 1.408 (4) | C32—N3 | 1.491 (3) |
C2—C3 | 1.408 (4) | C32—C33 | 1.507 (4) |
C2—C7 | 1.449 (4) | C32—H32A | 0.99 |
C3—C4 | 1.370 (4) | C32—H32B | 0.99 |
C3—H3 | 0.95 | C33—C34 | 1.487 (4) |
C4—C5 | 1.389 (4) | C33—H33A | 0.99 |
C4—H4 | 0.95 | C33—H33B | 0.99 |
C5—C6 | 1.380 (4) | C34—N4 | 1.473 (3) |
C5—H5 | 0.95 | C34—H34A | 0.99 |
C6—H6 | 0.95 | C34—H34B | 0.99 |
C7—N4 | 1.280 (3) | C35—N5 | 1.143 (3) |
C7—H7 | 0.95 | C35—N6 | 1.302 (3) |
C8—O1 | 1.325 (3) | C36—N7 | 1.142 (4) |
C8—C9 | 1.402 (4) | C36—N6 | 1.303 (4) |
C8—C13 | 1.415 (3) | C37—N8 | 1.150 (3) |
C9—C10 | 1.370 (4) | C37—N9 | 1.303 (4) |
C9—H9 | 0.95 | C38—N10 | 1.141 (4) |
C10—C11 | 1.393 (4) | C38—N9 | 1.320 (4) |
C10—H10 | 0.95 | C39—S1 | 1.781 (3) |
C11—C12 | 1.361 (4) | C39—H39A | 0.98 |
C11—H11 | 0.95 | C39—H39B | 0.98 |
C12—C13 | 1.409 (4) | C39—H39C | 0.98 |
C12—H12 | 0.95 | C40—S1 | 1.778 (3) |
C13—C14 | 1.443 (4) | C40—H40A | 0.98 |
C14—N2 | 1.276 (3) | C40—H40B | 0.98 |
C14—H14 | 0.95 | C40—H40C | 0.98 |
C15—O2 | 1.327 (3) | Cu1—O1 | 1.9607 (17) |
C15—C16 | 1.405 (4) | Cu1—O2 | 1.9501 (16) |
C15—C20 | 1.411 (4) | Cu1—O6 | 2.292 (2) |
C16—C17 | 1.373 (4) | Cu1—N1 | 1.991 (2) |
C16—H16 | 0.95 | Cu1—N2 | 1.966 (2) |
C17—C18 | 1.389 (4) | Cu2—O3 | 1.9323 (17) |
C17—H17 | 0.95 | Cu2—O4 | 1.9683 (16) |
C18—C19 | 1.375 (4) | Cu2—O5 | 2.3234 (19) |
C18—H18 | 0.95 | Cu2—N3 | 2.002 (2) |
C19—C20 | 1.404 (4) | Cu2—N4 | 1.952 (2) |
C19—H19 | 0.95 | Ni1—O1 | 2.1307 (16) |
C20—C21 | 1.446 (4) | Ni1—O2 | 2.0517 (17) |
C21—N1 | 1.280 (3) | Ni1—O4 | 2.0692 (17) |
C21—H21 | 0.95 | Ni1—O3 | 2.0818 (17) |
C22—C27 | 1.404 (4) | Ni1—N5 | 2.041 (2) |
C22—C23 | 1.418 (4) | Ni1—N8 | 2.015 (2) |
C22—C28 | 1.437 (4) | O5—S1 | 1.513 (2) |
C23—O3 | 1.323 (3) | O6—S3 | 1.551 (3) |
C23—C24 | 1.399 (4) | O6—S2 | 1.559 (2) |
C24—C25 | 1.373 (4) | S3—C1A | 1.783 (8) |
C24—H24 | 0.95 | S3—C41 | 1.795 (12) |
C25—C26 | 1.398 (4) | C1A—H1A1 | 0.98 |
C25—H25 | 0.95 | C1A—H1A2 | 0.98 |
C26—C27 | 1.368 (4) | C1A—H1A3 | 0.98 |
C26—H26 | 0.95 | C41—H41A | 0.98 |
C27—H27 | 0.95 | C41—H41B | 0.98 |
C28—N3 | 1.278 (3) | C41—H41C | 0.98 |
C28—H28 | 0.95 | S2—C2A | 1.754 (7) |
C29—N1 | 1.490 (3) | S2—C42 | 1.771 (11) |
C29—C30 | 1.502 (4) | C2A—H2A1 | 0.98 |
C29—H29A | 0.99 | C2A—H2A2 | 0.98 |
C29—H29B | 0.99 | C2A—H2A3 | 0.98 |
C30—C31 | 1.505 (4) | C42—H42A | 0.98 |
C30—H30A | 0.99 | C42—H42B | 0.98 |
C30—H30B | 0.99 | C42—H42C | 0.98 |
C31—N2 | 1.474 (3) | ||
O4—C1—C2 | 121.6 (2) | C32—C33—H33B | 108.8 |
O4—C1—C6 | 120.0 (2) | H33A—C33—H33B | 107.7 |
C2—C1—C6 | 118.3 (2) | N4—C34—C33 | 110.7 (2) |
C1—C2—C3 | 119.0 (3) | N4—C34—H34A | 109.5 |
C1—C2—C7 | 123.5 (2) | C33—C34—H34A | 109.5 |
C3—C2—C7 | 117.4 (3) | N4—C34—H34B | 109.5 |
C4—C3—C2 | 121.9 (3) | C33—C34—H34B | 109.5 |
C4—C3—H3 | 119.0 | H34A—C34—H34B | 108.1 |
C2—C3—H3 | 119.0 | N5—C35—N6 | 172.8 (3) |
C3—C4—C5 | 118.9 (3) | N7—C36—N6 | 172.6 (3) |
C3—C4—H4 | 120.6 | N8—C37—N9 | 174.1 (3) |
C5—C4—H4 | 120.6 | N10—C38—N9 | 174.5 (4) |
C6—C5—C4 | 120.8 (3) | S1—C39—H39A | 109.5 |
C6—C5—H5 | 119.6 | S1—C39—H39B | 109.5 |
C4—C5—H5 | 119.6 | H39A—C39—H39B | 109.5 |
C5—C6—C1 | 121.0 (3) | S1—C39—H39C | 109.5 |
C5—C6—H6 | 119.5 | H39A—C39—H39C | 109.5 |
C1—C6—H6 | 119.5 | H39B—C39—H39C | 109.5 |
N4—C7—C2 | 128.1 (3) | S1—C40—H40A | 109.5 |
N4—C7—H7 | 115.9 | S1—C40—H40B | 109.5 |
C2—C7—H7 | 115.9 | H40A—C40—H40B | 109.5 |
O1—C8—C9 | 120.6 (2) | S1—C40—H40C | 109.5 |
O1—C8—C13 | 121.8 (2) | H40A—C40—H40C | 109.5 |
C9—C8—C13 | 117.6 (2) | H40B—C40—H40C | 109.5 |
C10—C9—C8 | 121.1 (2) | O2—Cu1—O1 | 79.04 (7) |
C10—C9—H9 | 119.5 | O2—Cu1—N2 | 171.37 (8) |
C8—C9—H9 | 119.5 | O1—Cu1—N2 | 92.36 (8) |
C9—C10—C11 | 121.5 (3) | O2—Cu1—N1 | 91.72 (8) |
C9—C10—H10 | 119.2 | O1—Cu1—N1 | 162.67 (8) |
C11—C10—H10 | 119.2 | N2—Cu1—N1 | 96.40 (9) |
C12—C11—C10 | 118.6 (3) | O2—Cu1—O6 | 93.16 (7) |
C12—C11—H11 | 120.7 | O1—Cu1—O6 | 97.91 (7) |
C10—C11—H11 | 120.7 | N2—Cu1—O6 | 88.70 (8) |
C11—C12—C13 | 121.6 (2) | N1—Cu1—O6 | 97.20 (8) |
C11—C12—H12 | 119.2 | O3—Cu2—N4 | 170.14 (8) |
C13—C12—H12 | 119.2 | O3—Cu2—O4 | 78.17 (7) |
C12—C13—C8 | 119.7 (2) | N4—Cu2—O4 | 91.99 (8) |
C12—C13—C14 | 116.2 (2) | O3—Cu2—N3 | 91.79 (8) |
C8—C13—C14 | 124.2 (2) | N4—Cu2—N3 | 97.35 (9) |
N2—C14—C13 | 127.6 (2) | O4—Cu2—N3 | 158.78 (8) |
N2—C14—H14 | 116.2 | O3—Cu2—O5 | 91.89 (7) |
C13—C14—H14 | 116.2 | N4—Cu2—O5 | 89.95 (8) |
O2—C15—C16 | 120.9 (2) | O4—Cu2—O5 | 97.81 (7) |
O2—C15—C20 | 120.8 (2) | N3—Cu2—O5 | 101.20 (8) |
C16—C15—C20 | 118.3 (2) | C21—N1—C29 | 113.7 (2) |
C17—C16—C15 | 120.8 (3) | C21—N1—Cu1 | 121.75 (18) |
C17—C16—H16 | 119.6 | C29—N1—Cu1 | 124.43 (17) |
C15—C16—H16 | 119.6 | C14—N2—C31 | 116.2 (2) |
C16—C17—C18 | 121.5 (3) | C14—N2—Cu1 | 124.27 (18) |
C16—C17—H17 | 119.3 | C31—N2—Cu1 | 119.30 (17) |
C18—C17—H17 | 119.3 | C28—N3—C32 | 114.5 (2) |
C19—C18—C17 | 118.4 (3) | C28—N3—Cu2 | 121.80 (18) |
C19—C18—H18 | 120.8 | C32—N3—Cu2 | 123.68 (18) |
C17—C18—H18 | 120.8 | C7—N4—C34 | 117.1 (2) |
C18—C19—C20 | 121.9 (3) | C7—N4—Cu2 | 124.56 (19) |
C18—C19—H19 | 119.0 | C34—N4—Cu2 | 118.36 (18) |
C20—C19—H19 | 119.0 | C35—N5—Ni1 | 159.4 (2) |
C19—C20—C15 | 119.0 (2) | C35—N6—C36 | 123.5 (3) |
C19—C20—C21 | 117.3 (2) | C37—N8—Ni1 | 172.3 (2) |
C15—C20—C21 | 123.6 (2) | C37—N9—C38 | 119.8 (3) |
N1—C21—C20 | 128.3 (2) | N8—Ni1—N5 | 93.59 (9) |
N1—C21—H21 | 115.8 | N8—Ni1—O2 | 97.34 (8) |
C20—C21—H21 | 115.8 | N5—Ni1—O2 | 98.96 (8) |
C27—C22—C23 | 119.0 (3) | N8—Ni1—O4 | 99.10 (8) |
C27—C22—C28 | 117.6 (2) | N5—Ni1—O4 | 93.23 (8) |
C23—C22—C28 | 123.4 (2) | O2—Ni1—O4 | 158.83 (7) |
O3—C23—C24 | 120.5 (2) | N8—Ni1—O3 | 170.89 (8) |
O3—C23—C22 | 120.9 (2) | N5—Ni1—O3 | 90.80 (8) |
C24—C23—C22 | 118.6 (2) | O2—Ni1—O3 | 89.84 (7) |
C25—C24—C23 | 120.8 (3) | O4—Ni1—O3 | 72.67 (7) |
C25—C24—H24 | 119.6 | N8—Ni1—O1 | 92.94 (8) |
C23—C24—H24 | 119.6 | N5—Ni1—O1 | 170.24 (8) |
C24—C25—C26 | 120.9 (3) | O2—Ni1—O1 | 73.00 (7) |
C24—C25—H25 | 119.5 | O4—Ni1—O1 | 92.88 (7) |
C26—C25—H25 | 119.5 | O3—Ni1—O1 | 83.77 (7) |
C27—C26—C25 | 119.0 (3) | C8—O1—Cu1 | 127.59 (15) |
C27—C26—H26 | 120.5 | C8—O1—Ni1 | 132.67 (15) |
C25—C26—H26 | 120.5 | Cu1—O1—Ni1 | 99.71 (7) |
C26—C27—C22 | 121.6 (3) | C15—O2—Cu1 | 125.27 (15) |
C26—C27—H27 | 119.2 | C15—O2—Ni1 | 131.87 (15) |
C22—C27—H27 | 119.2 | Cu1—O2—Ni1 | 102.86 (7) |
N3—C28—C22 | 129.0 (2) | C23—O3—Cu2 | 127.53 (16) |
N3—C28—H28 | 115.5 | C23—O3—Ni1 | 130.29 (16) |
C22—C28—H28 | 115.5 | Cu2—O3—Ni1 | 99.19 (7) |
N1—C29—C30 | 114.0 (2) | C1—O4—Cu2 | 128.17 (16) |
N1—C29—H29A | 108.8 | C1—O4—Ni1 | 132.31 (15) |
C30—C29—H29A | 108.8 | Cu2—O4—Ni1 | 98.45 (7) |
N1—C29—H29B | 108.8 | S1—O5—Cu2 | 119.08 (11) |
C30—C29—H29B | 108.8 | S3—O6—S2 | 45.41 (9) |
H29A—C29—H29B | 107.7 | S3—O6—Cu1 | 152.31 (14) |
C29—C30—C31 | 112.8 (2) | S2—O6—Cu1 | 109.15 (12) |
C29—C30—H30A | 109.0 | O5—S1—C40 | 105.50 (14) |
C31—C30—H30A | 109.0 | O5—S1—C39 | 106.42 (13) |
C29—C30—H30B | 109.0 | C40—S1—C39 | 97.04 (16) |
C31—C30—H30B | 109.0 | O6—S3—C1A | 101.5 (3) |
H30A—C30—H30B | 107.8 | O6—S3—C41 | 100.8 (5) |
N2—C31—C30 | 110.2 (2) | C1A—S3—C41 | 95.9 (8) |
N2—C31—H31A | 109.6 | O6—S2—C2A | 100.0 (3) |
C30—C31—H31A | 109.6 | O6—S2—C42 | 104.1 (5) |
N2—C31—H31B | 109.6 | C2A—S2—C42 | 98.0 (6) |
C30—C31—H31B | 109.6 | S2—C2A—H2A1 | 109.5 |
H31A—C31—H31B | 108.1 | S2—C2A—H2A2 | 109.5 |
N3—C32—C33 | 113.8 (2) | H2A1—C2A—H2A2 | 109.5 |
N3—C32—H32A | 108.8 | S2—C2A—H2A3 | 109.5 |
C33—C32—H32A | 108.8 | H2A1—C2A—H2A3 | 109.5 |
N3—C32—H32B | 108.8 | H2A2—C2A—H2A3 | 109.5 |
C33—C32—H32B | 108.8 | S2—C42—H42A | 109.5 |
H32A—C32—H32B | 107.7 | S2—C42—H42B | 109.5 |
C34—C33—C32 | 113.9 (2) | H42A—C42—H42B | 109.5 |
C34—C33—H33A | 108.8 | S2—C42—H42C | 109.5 |
C32—C33—H33A | 108.8 | H42A—C42—H42C | 109.5 |
C34—C33—H33B | 108.8 | H42B—C42—H42C | 109.5 |
O4—C1—C2—C3 | 178.7 (2) | C35—N5—Ni1—N8 | −173.9 (6) |
C6—C1—C2—C3 | −1.7 (4) | C35—N5—Ni1—O2 | 88.1 (6) |
O4—C1—C2—C7 | 0.0 (4) | C35—N5—Ni1—O4 | −74.5 (6) |
C6—C1—C2—C7 | 179.6 (2) | C35—N5—Ni1—O3 | −1.9 (6) |
C1—C2—C3—C4 | 0.6 (4) | C35—N5—Ni1—O1 | 54.2 (9) |
C7—C2—C3—C4 | 179.4 (3) | C9—C8—O1—Cu1 | 166.90 (18) |
C2—C3—C4—C5 | 0.5 (4) | C13—C8—O1—Cu1 | −13.3 (3) |
C3—C4—C5—C6 | −0.6 (4) | C9—C8—O1—Ni1 | −15.5 (3) |
C4—C5—C6—C1 | −0.6 (4) | C13—C8—O1—Ni1 | 164.33 (17) |
O4—C1—C6—C5 | −178.7 (2) | O2—Cu1—O1—C8 | −164.2 (2) |
C2—C1—C6—C5 | 1.7 (4) | N2—Cu1—O1—C8 | 16.5 (2) |
C1—C2—C7—N4 | −6.2 (4) | N1—Cu1—O1—C8 | 137.0 (3) |
C3—C2—C7—N4 | 175.1 (3) | O6—Cu1—O1—C8 | −72.5 (2) |
O1—C8—C9—C10 | 177.7 (2) | O2—Cu1—O1—Ni1 | 17.59 (7) |
C13—C8—C9—C10 | −2.1 (4) | N2—Cu1—O1—Ni1 | −161.69 (8) |
C8—C9—C10—C11 | 1.8 (4) | N1—Cu1—O1—Ni1 | −41.2 (3) |
C9—C10—C11—C12 | −0.3 (4) | O6—Cu1—O1—Ni1 | 109.29 (8) |
C10—C11—C12—C13 | −0.8 (4) | N8—Ni1—O1—C8 | 68.0 (2) |
C11—C12—C13—C8 | 0.5 (4) | N5—Ni1—O1—C8 | −160.0 (4) |
C11—C12—C13—C14 | −178.8 (2) | O2—Ni1—O1—C8 | 164.8 (2) |
O1—C8—C13—C12 | −178.8 (2) | O4—Ni1—O1—C8 | −31.3 (2) |
C9—C8—C13—C12 | 1.0 (4) | O3—Ni1—O1—C8 | −103.5 (2) |
O1—C8—C13—C14 | 0.4 (4) | N8—Ni1—O1—Cu1 | −113.93 (9) |
C9—C8—C13—C14 | −179.8 (2) | N5—Ni1—O1—Cu1 | 18.1 (5) |
C12—C13—C14—N2 | −176.5 (3) | O2—Ni1—O1—Cu1 | −17.15 (7) |
C8—C13—C14—N2 | 4.3 (4) | O4—Ni1—O1—Cu1 | 146.80 (8) |
O2—C15—C16—C17 | −179.4 (2) | O3—Ni1—O1—Cu1 | 74.59 (8) |
C20—C15—C16—C17 | 0.9 (4) | C16—C15—O2—Cu1 | −150.89 (19) |
C15—C16—C17—C18 | 1.7 (4) | C20—C15—O2—Cu1 | 28.7 (3) |
C16—C17—C18—C19 | −1.6 (5) | C16—C15—O2—Ni1 | 30.0 (3) |
C17—C18—C19—C20 | −1.1 (4) | C20—C15—O2—Ni1 | −150.34 (19) |
C18—C19—C20—C15 | 3.6 (4) | O1—Cu1—O2—C15 | 162.2 (2) |
C18—C19—C20—C21 | −177.1 (3) | N2—Cu1—O2—C15 | 167.0 (5) |
O2—C15—C20—C19 | 176.9 (2) | N1—Cu1—O2—C15 | −32.6 (2) |
C16—C15—C20—C19 | −3.5 (4) | O6—Cu1—O2—C15 | 64.75 (19) |
O2—C15—C20—C21 | −2.3 (4) | O1—Cu1—O2—Ni1 | −18.50 (8) |
C16—C15—C20—C21 | 177.3 (2) | N2—Cu1—O2—Ni1 | −13.7 (6) |
C19—C20—C21—N1 | 168.2 (3) | N1—Cu1—O2—Ni1 | 146.73 (9) |
C15—C20—C21—N1 | −12.6 (4) | O6—Cu1—O2—Ni1 | −115.95 (8) |
C27—C22—C23—O3 | −177.5 (3) | N8—Ni1—O2—C15 | −72.5 (2) |
C28—C22—C23—O3 | 0.8 (4) | N5—Ni1—O2—C15 | 22.3 (2) |
C27—C22—C23—C24 | 1.2 (4) | O4—Ni1—O2—C15 | 146.8 (2) |
C28—C22—C23—C24 | 179.5 (3) | O3—Ni1—O2—C15 | 113.1 (2) |
O3—C23—C24—C25 | 178.0 (3) | O1—Ni1—O2—C15 | −163.3 (2) |
C22—C23—C24—C25 | −0.8 (4) | N8—Ni1—O2—Cu1 | 108.28 (9) |
C23—C24—C25—C26 | 0.2 (5) | N5—Ni1—O2—Cu1 | −156.89 (8) |
C24—C25—C26—C27 | 0.0 (5) | O4—Ni1—O2—Cu1 | −32.5 (2) |
C25—C26—C27—C22 | 0.5 (5) | O3—Ni1—O2—Cu1 | −66.10 (8) |
C23—C22—C27—C26 | −1.1 (5) | O1—Ni1—O2—Cu1 | 17.44 (7) |
C28—C22—C27—C26 | −179.5 (3) | C24—C23—O3—Cu2 | 158.58 (19) |
C27—C22—C28—N3 | −172.0 (3) | C22—C23—O3—Cu2 | −22.7 (4) |
C23—C22—C28—N3 | 9.7 (5) | C24—C23—O3—Ni1 | −45.2 (3) |
N1—C29—C30—C31 | −57.7 (3) | C22—C23—O3—Ni1 | 133.6 (2) |
C29—C30—C31—N2 | 80.5 (3) | N4—Cu2—O3—C23 | −175.2 (4) |
N3—C32—C33—C34 | 56.5 (3) | O4—Cu2—O3—C23 | −172.1 (2) |
C32—C33—C34—N4 | −80.8 (3) | N3—Cu2—O3—C23 | 26.7 (2) |
C20—C21—N1—C29 | −177.5 (3) | O5—Cu2—O3—C23 | −74.6 (2) |
C20—C21—N1—Cu1 | −0.8 (4) | N4—Cu2—O3—Ni1 | 22.9 (5) |
C30—C29—N1—C21 | −172.8 (2) | O4—Cu2—O3—Ni1 | 25.98 (7) |
C30—C29—N1—Cu1 | 10.6 (3) | N3—Cu2—O3—Ni1 | −135.16 (8) |
O2—Cu1—N1—C21 | 18.0 (2) | O5—Cu2—O3—Ni1 | 123.57 (8) |
O1—Cu1—N1—C21 | 75.1 (4) | N8—Ni1—O3—C23 | −160.6 (5) |
N2—Cu1—N1—C21 | −164.9 (2) | N5—Ni1—O3—C23 | 80.4 (2) |
O6—Cu1—N1—C21 | −75.4 (2) | O2—Ni1—O3—C23 | −18.5 (2) |
O2—Cu1—N1—C29 | −165.7 (2) | O4—Ni1—O3—C23 | 173.6 (2) |
O1—Cu1—N1—C29 | −108.5 (3) | O1—Ni1—O3—C23 | −91.4 (2) |
N2—Cu1—N1—C29 | 11.4 (2) | N8—Ni1—O3—Cu2 | 0.5 (5) |
O6—Cu1—N1—C29 | 100.9 (2) | N5—Ni1—O3—Cu2 | −118.43 (8) |
C13—C14—N2—C31 | 179.1 (2) | O2—Ni1—O3—Cu2 | 142.61 (8) |
C13—C14—N2—Cu1 | 4.3 (4) | O4—Ni1—O3—Cu2 | −25.30 (7) |
C30—C31—N2—C14 | 134.9 (3) | O1—Ni1—O3—Cu2 | 69.70 (7) |
C30—C31—N2—Cu1 | −50.0 (3) | C2—C1—O4—Cu2 | 13.1 (3) |
O2—Cu1—N2—C14 | −16.4 (7) | C6—C1—O4—Cu2 | −166.48 (17) |
O1—Cu1—N2—C14 | −11.6 (2) | C2—C1—O4—Ni1 | −152.40 (18) |
N1—Cu1—N2—C14 | −176.7 (2) | C6—C1—O4—Ni1 | 28.0 (3) |
O6—Cu1—N2—C14 | 86.2 (2) | O3—Cu2—O4—C1 | 164.67 (19) |
O2—Cu1—N2—C31 | 168.9 (5) | N4—Cu2—O4—C1 | −15.85 (19) |
O1—Cu1—N2—C31 | 173.66 (19) | N3—Cu2—O4—C1 | −132.1 (2) |
N1—Cu1—N2—C31 | 8.6 (2) | O5—Cu2—O4—C1 | 74.37 (19) |
O6—Cu1—N2—C31 | −88.48 (19) | O3—Cu2—O4—Ni1 | −26.10 (7) |
C22—C28—N3—C32 | −179.3 (3) | N4—Cu2—O4—Ni1 | 153.38 (8) |
C22—C28—N3—Cu2 | 2.3 (4) | N3—Cu2—O4—Ni1 | 37.1 (2) |
C33—C32—N3—C28 | 171.5 (3) | O5—Cu2—O4—Ni1 | −116.40 (7) |
C33—C32—N3—Cu2 | −10.0 (3) | N8—Ni1—O4—C1 | 17.3 (2) |
O3—Cu2—N3—C28 | −15.7 (2) | N5—Ni1—O4—C1 | −76.9 (2) |
N4—Cu2—N3—C28 | 168.0 (2) | O2—Ni1—O4—C1 | 157.8 (2) |
O4—Cu2—N3—C28 | −76.7 (3) | O3—Ni1—O4—C1 | −166.7 (2) |
O5—Cu2—N3—C28 | 76.5 (2) | O1—Ni1—O4—C1 | 110.7 (2) |
O3—Cu2—N3—C32 | 166.0 (2) | N8—Ni1—O4—Cu2 | −151.25 (8) |
N4—Cu2—N3—C32 | −10.3 (2) | N5—Ni1—O4—Cu2 | 114.58 (8) |
O4—Cu2—N3—C32 | 105.0 (3) | O2—Ni1—O4—Cu2 | −10.7 (2) |
O5—Cu2—N3—C32 | −101.8 (2) | O3—Ni1—O4—Cu2 | 24.75 (7) |
C2—C7—N4—C34 | 179.2 (3) | O1—Ni1—O4—Cu2 | −57.81 (7) |
C2—C7—N4—Cu2 | −1.5 (4) | O3—Cu2—O5—S1 | −30.34 (13) |
C33—C34—N4—C7 | −129.3 (3) | N4—Cu2—O5—S1 | 139.98 (14) |
C33—C34—N4—Cu2 | 51.3 (3) | O4—Cu2—O5—S1 | 47.98 (14) |
O3—Cu2—N4—C7 | 12.6 (6) | N3—Cu2—O5—S1 | −122.54 (14) |
O4—Cu2—N4—C7 | 9.6 (2) | O2—Cu1—O6—S3 | 46.1 (3) |
N3—Cu2—N4—C7 | 170.5 (2) | O1—Cu1—O6—S3 | −33.3 (3) |
O5—Cu2—N4—C7 | −88.2 (2) | N2—Cu1—O6—S3 | −125.5 (3) |
O3—Cu2—N4—C34 | −168.1 (4) | N1—Cu1—O6—S3 | 138.2 (3) |
O4—Cu2—N4—C34 | −171.09 (19) | O2—Cu1—O6—S2 | 25.74 (12) |
N3—Cu2—N4—C34 | −10.2 (2) | O1—Cu1—O6—S2 | −53.63 (12) |
O5—Cu2—N4—C34 | 91.10 (19) | N2—Cu1—O6—S2 | −145.83 (12) |
N6—C35—N5—Ni1 | −149 (2) | N1—Cu1—O6—S2 | 117.88 (12) |
N5—C35—N6—C36 | −180.100 | Cu2—O5—S1—C40 | 174.22 (15) |
N7—C36—N6—C35 | 174 (2) | Cu2—O5—S1—C39 | −83.40 (16) |
N9—C37—N8—Ni1 | −81 (4) | S2—O6—S3—C1A | −25.8 (4) |
N8—C37—N9—C38 | 180.100 | Cu1—O6—S3—C1A | −53.3 (5) |
N10—C38—N9—C37 | −180.100 | S2—O6—S3—C41 | 72.6 (7) |
C37—N8—Ni1—N5 | 102.8 (16) | Cu1—O6—S3—C41 | 45.1 (7) |
C37—N8—Ni1—O2 | −157.7 (16) | S3—O6—S2—C2A | 49.9 (4) |
C37—N8—Ni1—O4 | 8.9 (16) | Cu1—O6—S2—C2A | −143.3 (4) |
C37—N8—Ni1—O3 | −16.0 (19) | S3—O6—S2—C42 | −51.1 (5) |
C37—N8—Ni1—O1 | −84.5 (16) | Cu1—O6—S2—C42 | 115.8 (5) |
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