Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803022104/ww6114sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803022104/ww6114Isup2.hkl |
CCDC reference: 226664
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SHELXTL (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Cu2(C15H13ClP)4(C30H28N2)](ClO4)2 | F(000) = 1892.0 |
Mr = 1837.28 | Dx = 1.376 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 873 reflections |
a = 13.507 (3) Å | θ = 2.5–23.5° |
b = 18.359 (4) Å | µ = 0.79 mm−1 |
c = 17.968 (4) Å | T = 298 K |
β = 95.409 (5)° | Block, colourless |
V = 4435.7 (15) Å3 | 0.35 × 0.25 × 0.20 mm |
Z = 2 |
Bruker SMART CCD area-detector diffractometer | 7801 independent reflections |
Radiation source: fine-focus sealed tube | 3755 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.084 |
φ and ω scans | θmax = 25.0°, θmin = 1.9° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −16→14 |
Tmin = 0.797, Tmax = 0.858 | k = −21→20 |
18343 measured reflections | l = −18→21 |
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)] = 0.059 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.136 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0451P)2] where P = (Fo2 + 2Fc2)/3 |
7801 reflections | (Δ/σ)max = 0.002 |
578 parameters | Δρmax = 0.73 e Å−3 |
44 restraints | Δρmin = −0.32 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(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) | |
Cu1 | 0.56194 (4) | 0.10326 (3) | 0.79291 (3) | 0.0551 (2) | |
P1 | 0.54495 (10) | 0.06136 (7) | 0.67462 (7) | 0.0537 (4) | |
P2 | 0.47531 (11) | 0.19685 (7) | 0.83627 (7) | 0.0594 (4) | |
N1 | 0.6770 (3) | 0.0631 (3) | 0.8640 (2) | 0.0572 (12) | |
C1 | 0.6602 (4) | −0.0072 (3) | 0.9010 (3) | 0.0638 (14) | |
H1A | 0.7209 | −0.0218 | 0.9303 | 0.077* | |
H1B | 0.6444 | −0.0442 | 0.8631 | 0.077* | |
C2 | 0.5766 (4) | −0.0028 (2) | 0.9513 (3) | 0.0539 (13) | |
C3 | 0.4797 (4) | −0.0232 (2) | 0.9256 (3) | 0.0535 (13) | |
C4 | 0.4539 (4) | −0.0459 (3) | 0.8501 (3) | 0.0653 (14) | |
H4A | 0.5030 | −0.0470 | 0.8171 | 0.078* | |
C5 | 0.3603 (5) | −0.0657 (3) | 0.8253 (3) | 0.0775 (16) | |
H5A | 0.3458 | −0.0799 | 0.7758 | 0.093* | |
C6 | 0.2841 (4) | −0.0649 (3) | 0.8743 (3) | 0.0788 (17) | |
H6A | 0.2197 | −0.0787 | 0.8572 | 0.095* | |
C7 | 0.3057 (4) | −0.0440 (3) | 0.9463 (3) | 0.0701 (15) | |
H7A | 0.2554 | −0.0445 | 0.9783 | 0.084* | |
C8 | 0.4017 (4) | −0.0214 (3) | 0.9744 (3) | 0.0540 (13) | |
N2 | 0.6283 (3) | −0.0659 (2) | 0.7091 (2) | 0.0689 (12) | |
C11 | 0.6246 (4) | −0.0148 (3) | 0.6550 (3) | 0.0574 (13) | |
C12 | 0.6784 (4) | −0.0221 (3) | 0.5946 (3) | 0.0728 (16) | |
H12A | 0.6764 | 0.0143 | 0.5585 | 0.087* | |
C13 | 0.7358 (4) | −0.0833 (4) | 0.5874 (4) | 0.0879 (19) | |
H13A | 0.7724 | −0.0886 | 0.5464 | 0.105* | |
C14 | 0.7380 (4) | −0.1354 (4) | 0.6403 (4) | 0.093 (2) | |
H14A | 0.7755 | −0.1776 | 0.6371 | 0.111* | |
C15 | 0.6821 (5) | −0.1231 (3) | 0.6994 (3) | 0.0858 (18) | |
Cl1 | 0.6853 (2) | −0.18756 (11) | 0.77109 (12) | 0.1707 (11) | |
C21 | 0.4220 (4) | 0.0264 (3) | 0.6484 (3) | 0.0566 (13) | |
C22 | 0.3405 (4) | 0.0677 (4) | 0.6658 (3) | 0.0871 (18) | |
H22A | 0.3518 | 0.1121 | 0.6900 | 0.104* | |
C23 | 0.2454 (5) | 0.0451 (5) | 0.6485 (4) | 0.109 (2) | |
H23A | 0.1927 | 0.0746 | 0.6594 | 0.130* | |
C24 | 0.2273 (5) | −0.0213 (5) | 0.6149 (4) | 0.101 (2) | |
H24A | 0.1623 | −0.0376 | 0.6041 | 0.121* | |
C25 | 0.3053 (6) | −0.0634 (4) | 0.5976 (3) | 0.0890 (18) | |
H25A | 0.2933 | −0.1084 | 0.5747 | 0.107* | |
C26 | 0.4022 (4) | −0.0393 (3) | 0.6141 (3) | 0.0707 (15) | |
H26A | 0.4547 | −0.0682 | 0.6015 | 0.085* | |
C31 | 0.5662 (4) | 0.1281 (3) | 0.6037 (3) | 0.0578 (13) | |
C32 | 0.6545 (5) | 0.1647 (4) | 0.6102 (3) | 0.107 (2) | |
H32A | 0.7037 | 0.1515 | 0.6475 | 0.128* | |
C33 | 0.6725 (7) | 0.2226 (5) | 0.5609 (4) | 0.130 (3) | |
H33A | 0.7331 | 0.2470 | 0.5656 | 0.155* | |
C35 | 0.5148 (6) | 0.2033 (4) | 0.4982 (4) | 0.105 (2) | |
H35A | 0.4668 | 0.2151 | 0.4596 | 0.126* | |
C36 | 0.4969 (5) | 0.1465 (3) | 0.5454 (3) | 0.0815 (17) | |
H36A | 0.4378 | 0.1204 | 0.5378 | 0.098* | |
C34 | 0.5998 (8) | 0.2421 (4) | 0.5064 (5) | 0.118 (3) | |
H34A | 0.6089 | 0.2816 | 0.4754 | 0.142* | |
N3 | 0.6092 (4) | 0.2210 (2) | 0.9513 (2) | 0.0709 (12) | |
C41 | 0.5115 (5) | 0.2125 (3) | 0.9359 (3) | 0.0615 (14) | |
C42 | 0.4481 (5) | 0.2115 (4) | 0.9903 (3) | 0.100 (2) | |
H42A | 0.3803 | 0.2042 | 0.9788 | 0.120* | |
C43 | 0.4880 (8) | 0.2219 (5) | 1.0639 (4) | 0.130 (3) | |
H43A | 0.4462 | 0.2210 | 1.1022 | 0.156* | |
C44 | 0.5859 (7) | 0.2331 (4) | 1.0804 (4) | 0.111 (2) | |
H44A | 0.6135 | 0.2406 | 1.1292 | 0.133* | |
C45 | 0.6416 (5) | 0.2328 (3) | 1.0223 (4) | 0.0859 (18) | |
Cl2 | 0.76821 (15) | 0.24629 (12) | 1.04098 (11) | 0.1391 (8) | |
C51 | 0.3410 (4) | 0.1923 (3) | 0.8296 (3) | 0.0607 (14) | |
C52 | 0.2954 (5) | 0.1288 (3) | 0.8480 (4) | 0.094 (2) | |
H52A | 0.3347 | 0.0889 | 0.8629 | 0.113* | |
C53 | 0.1948 (6) | 0.1223 (4) | 0.8450 (4) | 0.109 (2) | |
H53A | 0.1665 | 0.0791 | 0.8598 | 0.131* | |
C54 | 0.1362 (6) | 0.1779 (5) | 0.8207 (4) | 0.112 (2) | |
H54A | 0.0675 | 0.1726 | 0.8171 | 0.134* | |
C55 | 0.1769 (5) | 0.2422 (5) | 0.8012 (4) | 0.110 (2) | |
H55A | 0.1360 | 0.2809 | 0.7851 | 0.131* | |
C56 | 0.2796 (5) | 0.2498 (3) | 0.8056 (3) | 0.0901 (18) | |
H56A | 0.3073 | 0.2938 | 0.7923 | 0.108* | |
C61 | 0.4980 (4) | 0.2846 (3) | 0.7934 (3) | 0.0595 (13) | |
C62 | 0.5032 (5) | 0.2860 (3) | 0.7168 (3) | 0.0907 (19) | |
H62A | 0.5020 | 0.2425 | 0.6901 | 0.109* | |
C63 | 0.5102 (6) | 0.3508 (4) | 0.6801 (4) | 0.117 (3) | |
H63A | 0.5128 | 0.3513 | 0.6286 | 0.141* | |
C64 | 0.5133 (5) | 0.4140 (3) | 0.7184 (4) | 0.095 (2) | |
H64A | 0.5178 | 0.4580 | 0.6933 | 0.115* | |
C65 | 0.5099 (5) | 0.4135 (3) | 0.7942 (4) | 0.0919 (19) | |
H65A | 0.5127 | 0.4572 | 0.8204 | 0.110* | |
C66 | 0.5022 (4) | 0.3492 (3) | 0.8316 (3) | 0.0758 (16) | |
H66A | 0.4999 | 0.3494 | 0.8832 | 0.091* | |
C71 | 0.7703 (4) | 0.0595 (3) | 0.8269 (3) | 0.0778 (16) | |
H71A | 0.8223 | 0.0385 | 0.8613 | 0.093* | |
H71B | 0.7604 | 0.0275 | 0.7838 | 0.093* | |
C72 | 0.8031 (5) | 0.1315 (4) | 0.8024 (4) | 0.103 (2) | |
C73 | 0.8536 (12) | 0.1667 (8) | 0.8737 (10) | 0.143 (6) | 0.50 |
H73A | 0.8759 | 0.2147 | 0.8624 | 0.215* | 0.50 |
H73B | 0.9095 | 0.1376 | 0.8926 | 0.215* | 0.50 |
H73C | 0.8070 | 0.1697 | 0.9107 | 0.215* | 0.50 |
C73' | 0.8841 (9) | 0.1223 (8) | 0.7521 (9) | 0.139 (6) | 0.50 |
H73D | 0.8570 | 0.1018 | 0.7054 | 0.209* | 0.50 |
H73E | 0.9342 | 0.0903 | 0.7752 | 0.209* | 0.50 |
H73F | 0.9132 | 0.1689 | 0.7433 | 0.209* | 0.50 |
Cl3 | 0.5000 | 0.5000 | 0.5000 | 0.208 (3) | |
O4 | 0.522 (2) | 0.5655 (10) | 0.532 (2) | 0.37 (2) | 0.50 |
O1 | 0.4203 (7) | 0.4627 (15) | 0.5204 (16) | 0.292 (14) | 0.50 |
O2 | 0.5167 (16) | 0.4938 (15) | 0.4253 (7) | 0.215 (9) | 0.50 |
O3 | 0.5889 (6) | 0.4501 (6) | 0.5330 (5) | 0.135 (4) | 0.50 |
Cl4 | 0.9644 (3) | 0.0733 (2) | 0.5520 (2) | 0.0972 (11) | 0.50 |
O5 | 0.9440 (8) | −0.0040 (5) | 0.5479 (5) | 0.156 (4) | 0.50 |
O6 | 0.8770 (5) | 0.1194 (4) | 0.5304 (5) | 0.108 (3) | 0.50 |
O7 | 1.0453 (8) | 0.0885 (6) | 0.5054 (6) | 0.178 (5) | 0.50 |
O8 | 0.9988 (5) | 0.0971 (4) | 0.6356 (5) | 0.150 (5) | 0.50 |
H1 | 0.677 (3) | 0.093 (2) | 0.897 (3) | 0.059 (17)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0666 (4) | 0.0596 (4) | 0.0392 (3) | −0.0010 (3) | 0.0054 (3) | 0.0008 (3) |
P1 | 0.0624 (8) | 0.0606 (8) | 0.0378 (7) | 0.0045 (7) | 0.0035 (7) | −0.0016 (6) |
P2 | 0.0788 (10) | 0.0577 (9) | 0.0422 (8) | 0.0007 (7) | 0.0082 (7) | −0.0001 (6) |
N1 | 0.058 (3) | 0.069 (3) | 0.044 (3) | −0.010 (2) | 0.007 (2) | 0.000 (3) |
C1 | 0.072 (4) | 0.071 (4) | 0.050 (3) | 0.004 (3) | 0.013 (3) | 0.008 (3) |
C2 | 0.066 (4) | 0.053 (3) | 0.042 (3) | −0.001 (3) | 0.003 (3) | 0.012 (2) |
C3 | 0.065 (3) | 0.050 (3) | 0.045 (3) | −0.004 (3) | 0.002 (3) | 0.008 (2) |
C4 | 0.076 (4) | 0.071 (4) | 0.048 (3) | −0.007 (3) | 0.001 (3) | 0.007 (3) |
C5 | 0.107 (5) | 0.079 (4) | 0.043 (3) | −0.018 (4) | −0.010 (4) | −0.001 (3) |
C6 | 0.082 (4) | 0.085 (4) | 0.066 (4) | −0.022 (3) | −0.012 (4) | 0.014 (3) |
C7 | 0.081 (4) | 0.081 (4) | 0.049 (4) | −0.010 (3) | 0.005 (3) | 0.010 (3) |
C8 | 0.058 (3) | 0.059 (3) | 0.045 (3) | −0.002 (3) | 0.002 (3) | 0.015 (2) |
N2 | 0.090 (3) | 0.064 (3) | 0.054 (3) | 0.018 (3) | 0.014 (2) | 0.000 (2) |
C11 | 0.061 (3) | 0.066 (3) | 0.045 (3) | 0.000 (3) | 0.002 (3) | −0.002 (3) |
C12 | 0.085 (4) | 0.080 (4) | 0.056 (4) | 0.011 (3) | 0.018 (3) | 0.001 (3) |
C13 | 0.090 (5) | 0.099 (5) | 0.080 (5) | 0.012 (4) | 0.034 (4) | −0.012 (4) |
C14 | 0.089 (5) | 0.090 (5) | 0.100 (5) | 0.027 (4) | 0.010 (4) | −0.023 (4) |
C15 | 0.115 (5) | 0.074 (4) | 0.067 (4) | 0.021 (4) | 0.005 (4) | 0.001 (3) |
Cl1 | 0.290 (3) | 0.1068 (15) | 0.1247 (18) | 0.0962 (17) | 0.0704 (19) | 0.0408 (13) |
C21 | 0.062 (3) | 0.070 (4) | 0.037 (3) | −0.002 (3) | 0.007 (3) | −0.003 (3) |
C22 | 0.064 (4) | 0.111 (5) | 0.085 (5) | 0.002 (4) | 0.000 (4) | −0.023 (4) |
C23 | 0.066 (5) | 0.147 (7) | 0.111 (6) | 0.008 (4) | 0.001 (4) | −0.026 (5) |
C24 | 0.066 (5) | 0.153 (7) | 0.082 (5) | −0.027 (5) | 0.004 (4) | −0.007 (5) |
C25 | 0.098 (5) | 0.101 (5) | 0.066 (4) | −0.031 (4) | −0.002 (4) | −0.014 (4) |
C26 | 0.074 (4) | 0.079 (4) | 0.059 (4) | −0.004 (3) | 0.005 (3) | −0.007 (3) |
C31 | 0.072 (4) | 0.063 (3) | 0.039 (3) | 0.001 (3) | 0.006 (3) | 0.000 (2) |
C32 | 0.122 (6) | 0.145 (6) | 0.053 (4) | −0.041 (5) | 0.001 (4) | 0.024 (4) |
C33 | 0.157 (7) | 0.152 (7) | 0.081 (6) | −0.070 (6) | 0.016 (6) | 0.010 (5) |
C35 | 0.128 (6) | 0.114 (6) | 0.074 (5) | 0.030 (5) | 0.008 (5) | 0.038 (4) |
C36 | 0.095 (4) | 0.086 (4) | 0.063 (4) | 0.010 (3) | 0.004 (4) | 0.017 (3) |
C34 | 0.176 (9) | 0.104 (6) | 0.080 (6) | −0.010 (6) | 0.038 (6) | 0.024 (5) |
N3 | 0.095 (4) | 0.071 (3) | 0.045 (3) | −0.011 (3) | −0.002 (3) | 0.004 (2) |
C41 | 0.076 (4) | 0.066 (4) | 0.043 (3) | 0.001 (3) | 0.008 (3) | 0.000 (2) |
C42 | 0.101 (5) | 0.146 (6) | 0.054 (4) | 0.015 (4) | 0.019 (4) | 0.001 (4) |
C43 | 0.155 (8) | 0.195 (9) | 0.043 (5) | 0.023 (7) | 0.030 (5) | 0.003 (5) |
C44 | 0.148 (7) | 0.133 (6) | 0.051 (5) | 0.000 (6) | 0.003 (5) | −0.005 (4) |
C45 | 0.114 (5) | 0.077 (4) | 0.063 (4) | −0.015 (4) | −0.010 (4) | 0.009 (3) |
Cl2 | 0.1477 (17) | 0.1631 (18) | 0.0970 (15) | −0.0625 (14) | −0.0392 (13) | 0.0204 (13) |
C51 | 0.074 (4) | 0.054 (3) | 0.055 (3) | 0.005 (3) | 0.016 (3) | −0.002 (3) |
C52 | 0.081 (5) | 0.073 (5) | 0.132 (6) | 0.000 (4) | 0.028 (4) | 0.009 (4) |
C53 | 0.099 (6) | 0.084 (5) | 0.149 (7) | −0.013 (5) | 0.036 (5) | 0.000 (5) |
C54 | 0.091 (6) | 0.123 (7) | 0.122 (7) | −0.014 (6) | 0.014 (5) | −0.014 (5) |
C55 | 0.074 (5) | 0.122 (7) | 0.131 (7) | 0.020 (5) | 0.001 (4) | 0.009 (5) |
C56 | 0.090 (5) | 0.083 (5) | 0.098 (5) | 0.005 (4) | 0.012 (4) | 0.007 (4) |
C61 | 0.080 (4) | 0.051 (3) | 0.048 (3) | 0.002 (3) | 0.010 (3) | 0.000 (3) |
C62 | 0.156 (6) | 0.065 (4) | 0.055 (4) | −0.002 (4) | 0.029 (4) | 0.000 (3) |
C63 | 0.205 (8) | 0.077 (5) | 0.076 (5) | 0.007 (5) | 0.050 (5) | 0.020 (4) |
C64 | 0.119 (5) | 0.070 (5) | 0.100 (6) | 0.000 (4) | 0.025 (5) | 0.021 (4) |
C65 | 0.128 (5) | 0.057 (4) | 0.089 (5) | −0.007 (3) | 0.004 (4) | −0.003 (4) |
C66 | 0.111 (5) | 0.060 (4) | 0.057 (4) | 0.001 (3) | 0.013 (3) | −0.006 (3) |
C71 | 0.059 (4) | 0.107 (5) | 0.067 (4) | −0.006 (3) | 0.002 (3) | 0.012 (3) |
C72 | 0.104 (5) | 0.111 (5) | 0.094 (5) | −0.042 (4) | 0.017 (4) | 0.011 (4) |
C73 | 0.164 (15) | 0.124 (13) | 0.148 (16) | −0.025 (11) | 0.045 (13) | −0.037 (11) |
C73' | 0.067 (8) | 0.185 (15) | 0.171 (15) | −0.014 (9) | 0.036 (10) | 0.075 (12) |
Cl3 | 0.143 (4) | 0.393 (10) | 0.083 (3) | −0.078 (6) | −0.022 (3) | 0.079 (4) |
O4 | 0.23 (3) | 0.51 (5) | 0.35 (5) | 0.18 (4) | −0.07 (3) | 0.08 (4) |
O1 | 0.059 (8) | 0.58 (4) | 0.24 (2) | −0.048 (15) | 0.042 (12) | 0.18 (2) |
O2 | 0.165 (15) | 0.35 (3) | 0.127 (13) | 0.034 (15) | 0.016 (11) | 0.121 (15) |
O3 | 0.094 (7) | 0.208 (11) | 0.095 (7) | −0.029 (7) | −0.038 (6) | 0.044 (7) |
Cl4 | 0.098 (3) | 0.110 (3) | 0.077 (2) | −0.018 (2) | −0.020 (2) | 0.026 (2) |
O5 | 0.204 (11) | 0.134 (10) | 0.121 (9) | −0.053 (9) | −0.034 (7) | 0.028 (7) |
O6 | 0.074 (5) | 0.100 (6) | 0.133 (8) | −0.014 (5) | −0.071 (5) | −0.024 (5) |
O7 | 0.167 (10) | 0.198 (13) | 0.178 (12) | 0.022 (9) | 0.060 (9) | 0.085 (10) |
O8 | 0.086 (6) | 0.108 (7) | 0.244 (13) | −0.020 (5) | −0.041 (7) | 0.131 (8) |
Cu1—N1 | 2.053 (4) | C34—H34A | 0.9300 |
Cu1—P1 | 2.2517 (14) | N3—C45 | 1.326 (7) |
Cu1—P2 | 2.2583 (15) | N3—C41 | 1.332 (6) |
P1—C21 | 1.801 (5) | C41—C42 | 1.359 (7) |
P1—C31 | 1.810 (5) | C42—C43 | 1.392 (9) |
P1—C11 | 1.818 (5) | C42—H42A | 0.9300 |
P2—C51 | 1.809 (5) | C43—C44 | 1.343 (9) |
P2—C61 | 1.823 (5) | C43—H43A | 0.9300 |
P2—C41 | 1.834 (5) | C44—C45 | 1.343 (8) |
N1—C1 | 1.480 (6) | C44—H44A | 0.9300 |
N1—C71 | 1.481 (6) | C45—Cl2 | 1.729 (7) |
N1—H1 | 0.80 (4) | C51—C52 | 1.372 (7) |
C1—C2 | 1.514 (6) | C51—C56 | 1.387 (7) |
C1—H1A | 0.9700 | C52—C53 | 1.361 (8) |
C1—H1B | 0.9700 | C52—H52A | 0.9300 |
C2—C3 | 1.397 (6) | C53—C54 | 1.340 (9) |
C2—C8i | 1.412 (6) | C53—H53A | 0.9300 |
C3—C4 | 1.431 (6) | C54—C55 | 1.361 (9) |
C3—C8 | 1.432 (6) | C54—H54A | 0.9300 |
C4—C5 | 1.350 (7) | C55—C56 | 1.389 (8) |
C4—H4A | 0.9300 | C55—H55A | 0.9300 |
C5—C6 | 1.417 (7) | C56—H56A | 0.9300 |
C5—H5A | 0.9300 | C61—C66 | 1.370 (6) |
C6—C7 | 1.354 (7) | C61—C62 | 1.386 (6) |
C6—H6A | 0.9300 | C62—C63 | 1.368 (7) |
C7—C8 | 1.409 (6) | C62—H62A | 0.9300 |
C7—H7A | 0.9300 | C63—C64 | 1.348 (8) |
C8—C2i | 1.412 (6) | C63—H63A | 0.9300 |
N2—C15 | 1.299 (6) | C64—C65 | 1.365 (8) |
N2—C11 | 1.348 (6) | C64—H64A | 0.9300 |
C11—C12 | 1.369 (6) | C65—C66 | 1.366 (7) |
C12—C13 | 1.378 (7) | C65—H65A | 0.9300 |
C12—H12A | 0.9300 | C66—H66A | 0.9300 |
C13—C14 | 1.347 (8) | C71—C72 | 1.475 (7) |
C13—H13A | 0.9300 | C71—H71A | 0.9700 |
C14—C15 | 1.379 (8) | C71—H71B | 0.9700 |
C14—H14A | 0.9300 | C72—C73' | 1.493 (13) |
C15—Cl1 | 1.747 (6) | C72—C73 | 1.536 (16) |
C21—C26 | 1.369 (6) | C73—H73A | 0.9600 |
C21—C22 | 1.396 (7) | C73—H73B | 0.9600 |
C22—C23 | 1.358 (7) | C73—H73C | 0.9600 |
C22—H22A | 0.9300 | C73'—H73D | 0.9600 |
C23—C24 | 1.372 (9) | C73'—H73E | 0.9600 |
C23—H23A | 0.9300 | C73'—H73F | 0.9600 |
C24—C25 | 1.366 (8) | Cl3—O4 | 1.352 (13) |
C24—H24A | 0.9300 | Cl3—O4ii | 1.352 (13) |
C25—C26 | 1.387 (7) | Cl3—O1 | 1.354 (10) |
C25—H25A | 0.9300 | Cl3—O2 | 1.387 (12) |
C26—H26A | 0.9300 | Cl3—O3 | 1.580 (9) |
C31—C32 | 1.364 (7) | O4—O1ii | 1.38 (2) |
C31—C36 | 1.380 (7) | O4—O2ii | 1.46 (3) |
C32—C33 | 1.420 (9) | O1—O4ii | 1.38 (2) |
C32—H32A | 0.9300 | O1—O2ii | 1.47 (2) |
C33—C34 | 1.367 (9) | O2—O4ii | 1.46 (3) |
C33—H33A | 0.9300 | O2—O1ii | 1.47 (2) |
C35—C34 | 1.348 (9) | Cl4—O5 | 1.447 (8) |
C35—C36 | 1.379 (8) | Cl4—O7 | 1.466 (8) |
C35—H35A | 0.9300 | Cl4—O6 | 1.475 (7) |
C36—H36A | 0.9300 | Cl4—O8 | 1.591 (9) |
N1—Cu1—P1 | 117.91 (15) | C33—C34—H34A | 120.4 |
N1—Cu1—P2 | 116.44 (15) | C45—N3—C41 | 116.7 (5) |
P1—Cu1—P2 | 125.13 (5) | N3—C41—C42 | 122.1 (5) |
C21—P1—C31 | 105.1 (2) | N3—C41—P2 | 112.9 (4) |
C21—P1—C11 | 102.9 (2) | C42—C41—P2 | 124.9 (5) |
C31—P1—C11 | 104.4 (2) | C41—C42—C43 | 117.9 (6) |
C21—P1—Cu1 | 112.22 (16) | C41—C42—H42A | 121.1 |
C31—P1—Cu1 | 115.10 (17) | C43—C42—H42A | 121.1 |
C11—P1—Cu1 | 115.86 (17) | C44—C43—C42 | 121.0 (7) |
C51—P2—C61 | 102.8 (2) | C44—C43—H43A | 119.5 |
C51—P2—C41 | 104.2 (3) | C42—C43—H43A | 119.5 |
C61—P2—C41 | 103.6 (2) | C45—C44—C43 | 116.1 (7) |
C51—P2—Cu1 | 119.41 (17) | C45—C44—H44A | 121.9 |
C61—P2—Cu1 | 114.40 (16) | C43—C44—H44A | 121.9 |
C41—P2—Cu1 | 110.90 (18) | N3—C45—C44 | 126.1 (6) |
C1—N1—C71 | 109.6 (4) | N3—C45—Cl2 | 116.2 (5) |
C1—N1—Cu1 | 117.0 (3) | C44—C45—Cl2 | 117.7 (6) |
C71—N1—Cu1 | 111.3 (3) | C52—C51—C56 | 116.9 (5) |
C1—N1—H1 | 104 (4) | C52—C51—P2 | 119.6 (5) |
C71—N1—H1 | 115 (3) | C56—C51—P2 | 123.5 (4) |
Cu1—N1—H1 | 99 (4) | C53—C52—C51 | 122.3 (6) |
N1—C1—C2 | 112.1 (4) | C53—C52—H52A | 118.8 |
N1—C1—H1A | 109.2 | C51—C52—H52A | 118.8 |
C2—C1—H1A | 109.2 | C54—C53—C52 | 120.1 (7) |
N1—C1—H1B | 109.2 | C54—C53—H53A | 119.9 |
C2—C1—H1B | 109.2 | C52—C53—H53A | 119.9 |
H1A—C1—H1B | 107.9 | C53—C54—C55 | 120.3 (7) |
C3—C2—C8i | 120.1 (4) | C53—C54—H54A | 119.8 |
C3—C2—C1 | 121.1 (5) | C55—C54—H54A | 119.8 |
C8i—C2—C1 | 118.9 (4) | C54—C55—C56 | 119.9 (7) |
C2—C3—C4 | 121.9 (5) | C54—C55—H55A | 120.1 |
C2—C3—C8 | 120.8 (4) | C56—C55—H55A | 120.1 |
C4—C3—C8 | 117.3 (5) | C51—C56—C55 | 120.4 (6) |
C5—C4—C3 | 121.8 (5) | C51—C56—H56A | 119.8 |
C5—C4—H4A | 119.1 | C55—C56—H56A | 119.8 |
C3—C4—H4A | 119.1 | C66—C61—C62 | 118.6 (5) |
C4—C5—C6 | 120.3 (5) | C66—C61—P2 | 123.7 (4) |
C4—C5—H5A | 119.8 | C62—C61—P2 | 117.5 (4) |
C6—C5—H5A | 119.8 | C63—C62—C61 | 120.4 (5) |
C7—C6—C5 | 119.6 (5) | C63—C62—H62A | 119.8 |
C7—C6—H6A | 120.2 | C61—C62—H62A | 119.8 |
C5—C6—H6A | 120.2 | C64—C63—C62 | 120.3 (6) |
C6—C7—C8 | 122.2 (5) | C64—C63—H63A | 119.9 |
C6—C7—H7A | 118.9 | C62—C63—H63A | 119.9 |
C8—C7—H7A | 118.9 | C63—C64—C65 | 120.0 (6) |
C7—C8—C2i | 122.2 (5) | C63—C64—H64A | 120.0 |
C7—C8—C3 | 118.7 (5) | C65—C64—H64A | 120.0 |
C2i—C8—C3 | 119.1 (4) | C64—C65—C66 | 120.5 (6) |
C15—N2—C11 | 116.7 (4) | C64—C65—H65A | 119.7 |
N2—C11—C12 | 121.1 (5) | C66—C65—H65A | 119.7 |
N2—C11—P1 | 112.2 (4) | C65—C66—C61 | 120.2 (5) |
C12—C11—P1 | 126.7 (4) | C65—C66—H66A | 119.9 |
C11—C12—C13 | 120.0 (5) | C61—C66—H66A | 119.9 |
C11—C12—H12A | 120.0 | C72—C71—N1 | 112.7 (5) |
C13—C12—H12A | 120.0 | C72—C71—H71A | 109.0 |
C14—C13—C12 | 119.2 (6) | N1—C71—H71A | 109.0 |
C14—C13—H13A | 120.4 | C72—C71—H71B | 109.0 |
C12—C13—H13A | 120.4 | N1—C71—H71B | 109.0 |
C13—C14—C15 | 116.7 (6) | H71A—C71—H71B | 107.8 |
C13—C14—H14A | 121.7 | C71—C72—C73' | 109.7 (8) |
C15—C14—H14A | 121.7 | C71—C72—C73 | 104.5 (8) |
N2—C15—C14 | 126.2 (6) | C73'—C72—C73 | 105.0 (9) |
N2—C15—Cl1 | 115.1 (5) | C72—C73—H73A | 109.5 |
C14—C15—Cl1 | 118.7 (5) | C72—C73—H73B | 109.5 |
C26—C21—C22 | 117.0 (5) | H73A—C73—H73B | 109.5 |
C26—C21—P1 | 124.6 (4) | C72—C73—H73C | 109.5 |
C22—C21—P1 | 118.3 (4) | H73A—C73—H73C | 109.5 |
C23—C22—C21 | 122.1 (6) | H73B—C73—H73C | 109.5 |
C23—C22—H22A | 118.9 | C72—C73'—H73D | 109.5 |
C21—C22—H22A | 118.9 | C72—C73'—H73E | 109.5 |
C22—C23—C24 | 119.8 (6) | H73D—C73'—H73E | 109.5 |
C22—C23—H23A | 120.1 | C72—C73'—H73F | 109.5 |
C24—C23—H23A | 120.1 | H73D—C73'—H73F | 109.5 |
C25—C24—C23 | 119.6 (6) | H73E—C73'—H73F | 109.5 |
C25—C24—H24A | 120.2 | O4—Cl3—O4ii | 180.0 (7) |
C23—C24—H24A | 120.2 | O4—Cl3—O1 | 118.7 (11) |
C24—C25—C26 | 120.3 (6) | O4ii—Cl3—O1 | 61.3 (11) |
C24—C25—H25A | 119.9 | O4—Cl3—O2 | 115.7 (11) |
C26—C25—H25A | 119.9 | O4ii—Cl3—O2 | 64.3 (11) |
C21—C26—C25 | 121.1 (5) | O1—Cl3—O2 | 115.2 (9) |
C21—C26—H26A | 119.4 | O4—Cl3—O3 | 103.3 (8) |
C25—C26—H26A | 119.4 | O4ii—Cl3—O3 | 76.7 (8) |
C32—C31—C36 | 118.0 (5) | O1—Cl3—O3 | 101.6 (8) |
C32—C31—P1 | 118.0 (4) | O2—Cl3—O3 | 97.4 (7) |
C36—C31—P1 | 124.0 (4) | Cl3—O4—O1ii | 59.4 (8) |
C31—C32—C33 | 121.0 (7) | Cl3—O4—O2ii | 59.0 (8) |
C31—C32—H32A | 119.5 | O1ii—O4—O2ii | 109.4 (14) |
C33—C32—H32A | 119.5 | Cl3—O1—O4ii | 59.3 (8) |
C34—C33—C32 | 119.2 (7) | Cl3—O1—O2ii | 58.7 (7) |
C34—C33—H33A | 120.4 | O4ii—O1—O2ii | 109.0 (12) |
C32—C33—H33A | 120.4 | Cl3—O2—O4ii | 56.7 (8) |
C34—C35—C36 | 122.0 (7) | Cl3—O2—O1ii | 56.5 (7) |
C34—C35—H35A | 119.0 | O4ii—O2—O1ii | 105.5 (12) |
C36—C35—H35A | 119.0 | O5—Cl4—O7 | 107.9 (6) |
C35—C36—C31 | 120.4 (6) | O5—Cl4—O6 | 113.9 (5) |
C35—C36—H36A | 119.8 | O7—Cl4—O6 | 111.2 (5) |
C31—C36—H36A | 119.8 | O5—Cl4—O8 | 110.8 (5) |
C35—C34—C33 | 119.2 (7) | O7—Cl4—O8 | 108.6 (6) |
C35—C34—H34A | 120.4 | O6—Cl4—O8 | 104.3 (5) |
Symmetry codes: (i) −x+1, −y, −z+2; (ii) −x+1, −y+1, −z+1. |