Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804032064/sj6036sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804032064/sj6036Isup2.hkl |
CCDC reference: 262260
Data collection: CrystalClear (Rigaku/MSC, 2004); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Siemens 1994); software used to prepare material for publication: SHELXL97.
[Cu(C22H16N2)2]ClO4·CH2Cl2 | Z = 2 |
Mr = 864.65 | F(000) = 888 |
Triclinic, P_1 | Dx = 1.480 Mg m−3 |
a = 11.035 (4) Å | Mo Kα radiation, λ = 0.7107 Å |
b = 14.368 (6) Å | Cell parameters from 3935 reflections |
c = 14.637 (6) Å | θ = 3.0–27.5° |
α = 114.257 (2)° | µ = 0.82 mm−1 |
β = 101.688 (2)° | T = 130 K |
γ = 103.272 (3)° | Prism, red |
V = 1940.6 (13) Å3 | 0.55 × 0.20 × 0.10 mm |
CCD diffractometer | 8780 independent reflections |
Radiation source: Rotating Anode | 6621 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.031 |
Detector resolution: 14.6306 pixels mm-1 | θmax = 27.5°, θmin = 3.0° |
CCD_Profile_fitting scans | h = −14→7 |
Absorption correction: multi-scan (SADABS, Sheldrick, 1996) | k = −18→18 |
Tmin = 0.825, Tmax = 0.921 | l = −18→19 |
15105 measured reflections |
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)] = 0.055 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.116 | H-atom parameters constrained |
S = 1.07 | w = 1/[σ2(Fo2) + (0.0307P)2 + 2.7696P] where P = (Fo2 + 2Fc2)/3 |
8780 reflections | (Δ/σ)max = 0.001 |
550 parameters | Δρmax = 0.74 e Å−3 |
14 restraints | Δρmin = −0.47 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 > σ(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 | 1.24777 (4) | 0.24179 (3) | −0.74626 (3) | 0.02260 (10) | |
Cl1 | 0.74078 (9) | 0.17148 (7) | −1.67943 (7) | 0.0369 (2) | |
Cl01 | 1.22786 (10) | 0.42894 (7) | −1.14815 (8) | 0.0436 (2) | |
Cl02 | 1.23375 (10) | 0.62259 (8) | −0.96735 (7) | 0.0411 (2) | |
O1 | 0.6191 (4) | 0.0866 (4) | −1.7429 (4) | 0.0768 (15) | 0.75 |
O2 | 0.8380 (6) | 0.1228 (5) | −1.7068 (6) | 0.126 (3) | 0.75 |
O3 | 0.7705 (9) | 0.2051 (5) | −1.5716 (3) | 0.116 (3) | 0.75 |
O4 | 0.7594 (7) | 0.2597 (4) | −1.7001 (5) | 0.0704 (18) | 0.75 |
O1' | 0.696 (2) | 0.0575 (4) | −1.7353 (16) | 0.122 (8) | 0.25 |
O2' | 0.8573 (12) | 0.2224 (18) | −1.5922 (10) | 0.126 (9) | 0.25 |
O3' | 0.6387 (10) | 0.2016 (10) | −1.6396 (10) | 0.065 (4) | 0.25 |
O4' | 0.751 (2) | 0.2106 (16) | −1.7525 (13) | 0.082 (7) | 0.25 |
N1 | 1.1275 (2) | 0.20544 (18) | −0.89609 (18) | 0.0190 (5) | |
N2 | 1.2507 (2) | 0.09295 (19) | −0.83350 (19) | 0.0215 (5) | |
N3 | 1.3776 (2) | 0.39755 (19) | −0.70153 (18) | 0.0187 (5) | |
N4 | 1.2391 (2) | 0.32441 (19) | −0.60092 (19) | 0.0206 (5) | |
C01 | 1.2345 (3) | 0.5654 (3) | −1.0994 (3) | 0.0304 (7) | |
H01A | 1.3140 | 0.6083 | −1.1023 | 0.036* | |
H01B | 1.1592 | 0.5680 | −1.1446 | 0.036* | |
C2 | 1.4326 (3) | 0.4290 (2) | −0.7632 (2) | 0.0195 (6) | |
C3 | 1.4788 (3) | 0.5372 (2) | −0.7401 (2) | 0.0206 (6) | |
H3A | 1.5167 | 0.5559 | −0.7842 | 0.025* | |
C4 | 1.4682 (3) | 0.6180 (2) | −0.6505 (2) | 0.0209 (6) | |
C5 | 1.4106 (3) | 0.5847 (2) | −0.5876 (2) | 0.0212 (6) | |
H5A | 1.4016 | 0.6359 | −0.5273 | 0.025* | |
C6 | 1.3666 (3) | 0.4750 (2) | −0.6149 (2) | 0.0196 (6) | |
C7 | 1.3000 (3) | 0.4341 (2) | −0.5535 (2) | 0.0196 (6) | |
C8 | 1.2985 (3) | 0.5036 (2) | −0.4542 (2) | 0.0220 (6) | |
H8A | 1.3401 | 0.5786 | −0.4238 | 0.026* | |
C9 | 1.2344 (3) | 0.4598 (3) | −0.4016 (2) | 0.0264 (7) | |
H9A | 1.2327 | 0.5048 | −0.3349 | 0.032* | |
C10 | 1.1726 (3) | 0.3480 (3) | −0.4493 (3) | 0.0285 (7) | |
H10A | 1.1292 | 0.3166 | −0.4152 | 0.034* | |
C11 | 1.1767 (3) | 0.2839 (3) | −0.5485 (2) | 0.0260 (7) | |
H11A | 1.1340 | 0.2089 | −0.5806 | 0.031* | |
C13 | 1.4431 (3) | 0.3412 (2) | −0.8580 (2) | 0.0205 (6) | |
C14 | 1.4869 (3) | 0.2605 (2) | −0.8492 (2) | 0.0234 (6) | |
H14A | 1.5125 | 0.2627 | −0.7835 | 0.028* | |
C15 | 1.4922 (3) | 0.1771 (3) | −0.9382 (3) | 0.0290 (7) | |
H15A | 1.5225 | 0.1239 | −0.9321 | 0.035* | |
C16 | 1.4521 (3) | 0.1728 (3) | −1.0369 (3) | 0.0314 (8) | |
H16A | 1.4516 | 0.1150 | −1.0973 | 0.038* | |
C17 | 1.4129 (3) | 0.2547 (3) | −1.0448 (2) | 0.0300 (7) | |
H17A | 1.3897 | 0.2533 | −1.1103 | 0.036* | |
C18 | 1.4080 (3) | 0.3390 (2) | −0.9564 (2) | 0.0238 (6) | |
H18A | 1.3815 | 0.3938 | −0.9623 | 0.029* | |
C19 | 1.5167 (3) | 0.7342 (2) | −0.6241 (2) | 0.0231 (6) | |
C20 | 1.5698 (4) | 0.8161 (3) | −0.5187 (3) | 0.0321 (8) | |
H20A | 1.5731 | 0.7980 | −0.4644 | 0.039* | |
C21 | 1.6178 (4) | 0.9249 (3) | −0.4939 (3) | 0.0382 (9) | |
H21A | 1.6530 | 0.9790 | −0.4232 | 0.046* | |
C22 | 1.6134 (4) | 0.9530 (3) | −0.5741 (3) | 0.0312 (8) | |
H22A | 1.6455 | 1.0258 | −0.5575 | 0.037* | |
C23 | 1.5611 (3) | 0.8725 (3) | −0.6785 (3) | 0.0297 (7) | |
H23A | 1.5575 | 0.8910 | −0.7326 | 0.036* | |
C24 | 1.5136 (3) | 0.7639 (3) | −0.7035 (2) | 0.0277 (7) | |
H24A | 1.4792 | 0.7101 | −0.7744 | 0.033* | |
C31 | 1.1376 (3) | 0.1188 (2) | −0.9749 (2) | 0.0192 (6) | |
C32 | 1.1027 (3) | 0.0981 (2) | −1.0797 (2) | 0.0217 (6) | |
H32A | 1.1104 | 0.0372 | −1.1318 | 0.026* | |
C33 | 1.0560 (3) | 0.1687 (2) | −1.1068 (2) | 0.0218 (6) | |
C34 | 1.0456 (3) | 0.2580 (2) | −1.0249 (2) | 0.0225 (6) | |
H34A | 1.0150 | 0.3072 | −1.0395 | 0.027* | |
C35 | 1.0810 (3) | 0.2732 (2) | −0.9219 (2) | 0.0197 (6) | |
C37 | 1.1947 (3) | 0.0496 (2) | −0.9402 (2) | 0.0191 (6) | |
C38 | 1.1924 (3) | −0.0514 (2) | −1.0114 (2) | 0.0235 (6) | |
H38A | 1.1538 | −0.0792 | −1.0842 | 0.028* | |
C39 | 1.2485 (3) | −0.1102 (2) | −0.9727 (3) | 0.0274 (7) | |
H39A | 1.2482 | −0.1780 | −1.0191 | 0.033* | |
C40 | 1.3051 (3) | −0.0671 (3) | −0.8643 (3) | 0.0287 (7) | |
H40A | 1.3426 | −0.1055 | −0.8364 | 0.034* | |
C41 | 1.3048 (3) | 0.0344 (2) | −0.7980 (3) | 0.0274 (7) | |
H41A | 1.3442 | 0.0636 | −0.7251 | 0.033* | |
C43 | 1.0220 (3) | 0.3579 (2) | −0.7576 (2) | 0.0239 (6) | |
H43A | 0.9893 | 0.2894 | −0.7630 | 0.029* | |
C44 | 1.1185 (3) | 0.4716 (2) | −0.8263 (3) | 0.0257 (7) | |
H44A | 1.1497 | 0.4793 | −0.8781 | 0.031* | |
C45 | 1.1173 (3) | 0.5620 (3) | −0.7415 (3) | 0.0335 (8) | |
H45A | 1.1489 | 0.6304 | −0.7364 | 0.040* | |
C46 | 1.0700 (3) | 0.5518 (3) | −0.6646 (3) | 0.0320 (8) | |
H46A | 1.0714 | 0.6133 | −0.6072 | 0.038* | |
C47 | 1.0200 (3) | 0.4493 (3) | −0.6731 (2) | 0.0293 (7) | |
H47A | 0.9855 | 0.4418 | −0.6226 | 0.035* | |
C48 | 1.0726 (3) | 0.3686 (2) | −0.8337 (2) | 0.0204 (6) | |
C49 | 1.0232 (3) | 0.1539 (2) | −1.2167 (2) | 0.0238 (6) | |
C50 | 1.1000 (3) | 0.1185 (3) | −1.2785 (2) | 0.0298 (7) | |
H50A | 1.1690 | 0.0993 | −1.2527 | 0.036* | |
C51 | 1.0748 (4) | 0.1115 (3) | −1.3785 (3) | 0.0344 (8) | |
H51A | 1.1289 | 0.0902 | −1.4183 | 0.041* | |
C52 | 0.9689 (4) | 0.1362 (3) | −1.4189 (3) | 0.0342 (8) | |
H52A | 0.9507 | 0.1301 | −1.4864 | 0.041* | |
C53 | 0.8908 (4) | 0.1698 (2) | −1.3589 (2) | 0.0311 (8) | |
H53A | 0.8194 | 0.1858 | −1.3863 | 0.037* | |
C54 | 0.9180 (3) | 0.1800 (2) | −1.2580 (2) | 0.0274 (7) | |
H54A | 0.8659 | 0.2043 | −1.2174 | 0.033* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0267 (2) | 0.01793 (18) | 0.01929 (19) | 0.00702 (15) | 0.00749 (15) | 0.00598 (15) |
Cl1 | 0.0423 (5) | 0.0308 (4) | 0.0306 (4) | 0.0039 (4) | 0.0035 (4) | 0.0171 (4) |
Cl01 | 0.0518 (6) | 0.0359 (5) | 0.0461 (5) | 0.0186 (4) | 0.0181 (5) | 0.0198 (4) |
Cl02 | 0.0501 (6) | 0.0435 (5) | 0.0335 (5) | 0.0171 (4) | 0.0181 (4) | 0.0196 (4) |
O1 | 0.061 (3) | 0.048 (3) | 0.077 (3) | −0.011 (2) | −0.012 (3) | 0.023 (3) |
O2 | 0.089 (5) | 0.106 (5) | 0.160 (6) | 0.068 (4) | 0.030 (4) | 0.030 (4) |
O3 | 0.173 (7) | 0.083 (4) | 0.032 (3) | −0.019 (5) | 0.014 (4) | 0.016 (3) |
O4 | 0.070 (4) | 0.056 (3) | 0.111 (5) | 0.022 (3) | 0.029 (4) | 0.063 (4) |
O1' | 0.101 (16) | 0.033 (8) | 0.142 (18) | 0.018 (9) | 0.001 (14) | −0.016 (9) |
O2' | 0.107 (16) | 0.21 (3) | 0.034 (9) | 0.089 (18) | −0.007 (10) | 0.028 (12) |
O3' | 0.062 (9) | 0.077 (9) | 0.052 (8) | 0.018 (7) | 0.032 (7) | 0.024 (7) |
O4' | 0.105 (16) | 0.117 (17) | 0.117 (18) | 0.071 (17) | 0.087 (16) | 0.101 (16) |
N1 | 0.0174 (12) | 0.0142 (11) | 0.0176 (12) | 0.0014 (10) | 0.0037 (10) | 0.0039 (10) |
N2 | 0.0224 (13) | 0.0194 (12) | 0.0221 (13) | 0.0070 (10) | 0.0073 (11) | 0.0096 (10) |
N3 | 0.0152 (12) | 0.0194 (12) | 0.0166 (12) | 0.0043 (10) | 0.0029 (10) | 0.0062 (10) |
N4 | 0.0205 (13) | 0.0225 (12) | 0.0208 (13) | 0.0080 (11) | 0.0086 (11) | 0.0111 (11) |
C01 | 0.0297 (18) | 0.0356 (18) | 0.0307 (18) | 0.0109 (15) | 0.0107 (15) | 0.0202 (15) |
C2 | 0.0164 (14) | 0.0221 (14) | 0.0147 (14) | 0.0049 (12) | 0.0050 (12) | 0.0050 (12) |
C3 | 0.0196 (15) | 0.0221 (14) | 0.0201 (15) | 0.0050 (12) | 0.0087 (12) | 0.0102 (12) |
C4 | 0.0187 (15) | 0.0202 (14) | 0.0177 (14) | 0.0057 (12) | 0.0013 (12) | 0.0065 (12) |
C5 | 0.0242 (16) | 0.0199 (14) | 0.0155 (14) | 0.0071 (12) | 0.0070 (12) | 0.0049 (12) |
C6 | 0.0176 (14) | 0.0219 (14) | 0.0151 (14) | 0.0059 (12) | 0.0050 (12) | 0.0059 (12) |
C7 | 0.0194 (15) | 0.0208 (14) | 0.0156 (14) | 0.0067 (12) | 0.0046 (12) | 0.0069 (12) |
C8 | 0.0193 (15) | 0.0247 (15) | 0.0203 (15) | 0.0067 (13) | 0.0074 (12) | 0.0096 (12) |
C9 | 0.0251 (17) | 0.0356 (18) | 0.0177 (15) | 0.0114 (14) | 0.0109 (13) | 0.0100 (13) |
C10 | 0.0280 (18) | 0.0348 (18) | 0.0309 (17) | 0.0098 (15) | 0.0163 (15) | 0.0206 (15) |
C11 | 0.0266 (17) | 0.0242 (15) | 0.0296 (17) | 0.0078 (13) | 0.0117 (14) | 0.0146 (14) |
C13 | 0.0166 (15) | 0.0194 (14) | 0.0192 (14) | 0.0013 (12) | 0.0085 (12) | 0.0053 (12) |
C14 | 0.0198 (16) | 0.0255 (15) | 0.0234 (15) | 0.0057 (13) | 0.0097 (13) | 0.0105 (13) |
C15 | 0.0277 (18) | 0.0246 (16) | 0.0338 (18) | 0.0097 (14) | 0.0165 (15) | 0.0100 (14) |
C16 | 0.0294 (18) | 0.0263 (16) | 0.0280 (17) | 0.0064 (14) | 0.0171 (15) | 0.0021 (14) |
C17 | 0.0248 (17) | 0.0362 (18) | 0.0195 (16) | 0.0051 (15) | 0.0077 (14) | 0.0077 (14) |
C18 | 0.0199 (16) | 0.0258 (15) | 0.0211 (15) | 0.0040 (13) | 0.0079 (13) | 0.0089 (13) |
C19 | 0.0234 (16) | 0.0199 (14) | 0.0224 (15) | 0.0057 (13) | 0.0075 (13) | 0.0080 (12) |
C20 | 0.046 (2) | 0.0243 (16) | 0.0232 (16) | 0.0073 (15) | 0.0118 (15) | 0.0111 (14) |
C21 | 0.056 (3) | 0.0231 (17) | 0.0242 (17) | 0.0059 (17) | 0.0101 (17) | 0.0074 (14) |
C22 | 0.039 (2) | 0.0230 (16) | 0.0309 (18) | 0.0075 (15) | 0.0109 (16) | 0.0139 (14) |
C23 | 0.0347 (19) | 0.0318 (17) | 0.0267 (17) | 0.0104 (15) | 0.0097 (15) | 0.0185 (15) |
C24 | 0.0301 (18) | 0.0266 (16) | 0.0199 (15) | 0.0064 (14) | 0.0061 (14) | 0.0083 (13) |
C31 | 0.0161 (14) | 0.0176 (13) | 0.0230 (15) | 0.0043 (12) | 0.0082 (12) | 0.0090 (12) |
C32 | 0.0213 (16) | 0.0166 (14) | 0.0214 (15) | 0.0055 (12) | 0.0067 (13) | 0.0046 (12) |
C33 | 0.0205 (15) | 0.0192 (14) | 0.0224 (15) | 0.0047 (12) | 0.0077 (13) | 0.0081 (12) |
C34 | 0.0203 (15) | 0.0212 (14) | 0.0259 (16) | 0.0079 (12) | 0.0069 (13) | 0.0112 (13) |
C35 | 0.0165 (15) | 0.0166 (13) | 0.0222 (15) | 0.0041 (12) | 0.0064 (12) | 0.0069 (12) |
C37 | 0.0170 (15) | 0.0156 (13) | 0.0222 (15) | 0.0042 (11) | 0.0075 (12) | 0.0071 (12) |
C38 | 0.0231 (16) | 0.0170 (14) | 0.0258 (16) | 0.0059 (12) | 0.0093 (13) | 0.0063 (12) |
C39 | 0.0278 (17) | 0.0156 (14) | 0.0362 (18) | 0.0074 (13) | 0.0147 (15) | 0.0084 (13) |
C40 | 0.0315 (18) | 0.0263 (16) | 0.0369 (19) | 0.0149 (14) | 0.0142 (15) | 0.0191 (15) |
C41 | 0.0315 (18) | 0.0267 (16) | 0.0276 (17) | 0.0107 (14) | 0.0108 (14) | 0.0155 (14) |
C43 | 0.0223 (16) | 0.0229 (15) | 0.0257 (16) | 0.0088 (13) | 0.0067 (13) | 0.0109 (13) |
C44 | 0.0279 (17) | 0.0232 (15) | 0.0287 (17) | 0.0116 (13) | 0.0099 (14) | 0.0132 (13) |
C45 | 0.0327 (19) | 0.0227 (16) | 0.040 (2) | 0.0118 (15) | 0.0094 (16) | 0.0102 (15) |
C46 | 0.0301 (18) | 0.0271 (16) | 0.0255 (17) | 0.0155 (15) | 0.0037 (14) | 0.0004 (14) |
C47 | 0.0298 (18) | 0.0352 (18) | 0.0223 (16) | 0.0171 (15) | 0.0102 (14) | 0.0095 (14) |
C48 | 0.0178 (15) | 0.0212 (14) | 0.0204 (15) | 0.0106 (12) | 0.0053 (12) | 0.0071 (12) |
C49 | 0.0246 (16) | 0.0172 (14) | 0.0196 (15) | 0.0004 (12) | 0.0027 (13) | 0.0057 (12) |
C50 | 0.0321 (19) | 0.0248 (16) | 0.0239 (16) | 0.0072 (14) | 0.0075 (14) | 0.0062 (13) |
C51 | 0.042 (2) | 0.0285 (17) | 0.0249 (17) | 0.0079 (16) | 0.0139 (16) | 0.0065 (14) |
C52 | 0.049 (2) | 0.0228 (16) | 0.0177 (16) | 0.0011 (16) | 0.0032 (15) | 0.0072 (13) |
C53 | 0.040 (2) | 0.0192 (15) | 0.0233 (16) | 0.0058 (14) | 0.0009 (15) | 0.0079 (13) |
C54 | 0.0310 (18) | 0.0201 (15) | 0.0246 (16) | 0.0064 (14) | 0.0051 (14) | 0.0080 (13) |
Cu1—N4 | 2.001 (3) | C18—H18A | 0.9300 |
Cu1—N2 | 2.002 (3) | C19—C24 | 1.388 (4) |
Cu1—N1 | 2.099 (2) | C19—C20 | 1.391 (4) |
Cu1—N3 | 2.106 (2) | C20—C21 | 1.389 (4) |
Cl1—O3 | 1.387 (4) | C20—H20A | 0.9300 |
Cl1—O2' | 1.398 (5) | C21—C22 | 1.386 (5) |
Cl1—O1' | 1.400 (5) | C21—H21A | 0.9300 |
Cl1—O4 | 1.401 (3) | C22—C23 | 1.374 (4) |
Cl1—O1 | 1.402 (3) | C22—H22A | 0.9300 |
Cl1—O4' | 1.410 (5) | C23—C24 | 1.387 (4) |
Cl1—O3' | 1.442 (5) | C23—H23A | 0.9300 |
Cl1—O2 | 1.445 (4) | C24—H24A | 0.9300 |
Cl01—C01 | 1.767 (3) | C31—C32 | 1.387 (4) |
Cl02—C01 | 1.766 (3) | C31—C37 | 1.489 (4) |
N1—C35 | 1.345 (4) | C32—C33 | 1.394 (4) |
N1—C31 | 1.353 (4) | C32—H32A | 0.9300 |
N2—C41 | 1.341 (4) | C33—C34 | 1.398 (4) |
N2—C37 | 1.357 (4) | C33—C49 | 1.486 (4) |
N3—C2 | 1.349 (4) | C34—C35 | 1.387 (4) |
N3—C6 | 1.351 (4) | C34—H34A | 0.9300 |
N4—C11 | 1.341 (4) | C35—C48 | 1.485 (4) |
N4—C7 | 1.357 (4) | C37—C38 | 1.387 (4) |
C01—H01A | 0.9700 | C38—C39 | 1.382 (4) |
C01—H01B | 0.9700 | C38—H38A | 0.9300 |
C2—C3 | 1.388 (4) | C39—C40 | 1.380 (5) |
C2—C13 | 1.491 (4) | C39—H39A | 0.9300 |
C3—C4 | 1.398 (4) | C40—C41 | 1.381 (4) |
C3—H3A | 0.9300 | C40—H40A | 0.9300 |
C4—C5 | 1.393 (4) | C41—H41A | 0.9300 |
C4—C19 | 1.483 (4) | C43—C48 | 1.388 (4) |
C5—C6 | 1.390 (4) | C43—C47 | 1.395 (4) |
C5—H5A | 0.9300 | C43—H43A | 0.9300 |
C6—C7 | 1.482 (4) | C44—C45 | 1.384 (4) |
C7—C8 | 1.391 (4) | C44—C48 | 1.401 (4) |
C8—C9 | 1.381 (4) | C44—H44A | 0.9300 |
C8—H8A | 0.9300 | C45—C46 | 1.378 (5) |
C9—C10 | 1.384 (4) | C45—H45A | 0.9300 |
C9—H9A | 0.9300 | C46—C47 | 1.392 (5) |
C10—C11 | 1.380 (4) | C46—H46A | 0.9300 |
C10—H10A | 0.9300 | C47—H47A | 0.9300 |
C11—H11A | 0.9300 | C49—C50 | 1.388 (4) |
C13—C14 | 1.397 (4) | C49—C54 | 1.399 (4) |
C13—C18 | 1.398 (4) | C50—C51 | 1.390 (5) |
C14—C15 | 1.385 (4) | C50—H50A | 0.9300 |
C14—H14A | 0.9300 | C51—C52 | 1.388 (5) |
C15—C16 | 1.393 (5) | C51—H51A | 0.9300 |
C15—H15A | 0.9300 | C52—C53 | 1.378 (5) |
C16—C17 | 1.383 (5) | C52—H52A | 0.9300 |
C16—H16A | 0.9300 | C53—C54 | 1.384 (4) |
C17—C18 | 1.384 (4) | C53—H53A | 0.9300 |
C17—H17A | 0.9300 | C54—H54A | 0.9300 |
N4—Cu1—N2 | 135.56 (10) | C17—C16—H16A | 120.1 |
N4—Cu1—N1 | 130.95 (10) | C15—C16—H16A | 120.1 |
N2—Cu1—N1 | 80.45 (10) | C16—C17—C18 | 120.6 (3) |
N4—Cu1—N3 | 80.55 (10) | C16—C17—H17A | 119.7 |
N2—Cu1—N3 | 131.15 (10) | C18—C17—H17A | 119.7 |
N1—Cu1—N3 | 98.90 (9) | C17—C18—C13 | 119.6 (3) |
O3—Cl1—O2' | 45.1 (8) | C17—C18—H18A | 120.2 |
O3—Cl1—O1' | 109.0 (10) | C13—C18—H18A | 120.2 |
O2'—Cl1—O1' | 116.3 (13) | C24—C19—C20 | 118.4 (3) |
O3—Cl1—O4 | 111.8 (4) | C24—C19—C4 | 121.1 (3) |
O2'—Cl1—O4 | 94.4 (11) | C20—C19—C4 | 120.5 (3) |
O1'—Cl1—O4 | 139.1 (10) | C21—C20—C19 | 120.6 (3) |
O3—Cl1—O1 | 113.9 (4) | C21—C20—H20A | 119.7 |
O2'—Cl1—O1 | 150.8 (11) | C19—C20—H20A | 119.7 |
O1'—Cl1—O1 | 43.4 (8) | C22—C21—C20 | 120.2 (3) |
O4—Cl1—O1 | 114.1 (4) | C22—C21—H21A | 119.9 |
O3—Cl1—O4' | 142.5 (10) | C20—C21—H21A | 119.9 |
O2'—Cl1—O4' | 111.2 (14) | C23—C22—C21 | 119.6 (3) |
O1'—Cl1—O4' | 108.1 (12) | C23—C22—H22A | 120.2 |
O4—Cl1—O4' | 31.8 (7) | C21—C22—H22A | 120.2 |
O1—Cl1—O4' | 96.8 (11) | C22—C23—C24 | 120.3 (3) |
O3—Cl1—O3' | 67.1 (6) | C22—C23—H23A | 119.9 |
O2'—Cl1—O3' | 107.0 (9) | C24—C23—H23A | 119.9 |
O1'—Cl1—O3' | 107.1 (10) | C23—C24—C19 | 120.9 (3) |
O4—Cl1—O3' | 87.0 (6) | C23—C24—H24A | 119.5 |
O1—Cl1—O3' | 70.8 (6) | C19—C24—H24A | 119.5 |
O4'—Cl1—O3' | 106.6 (10) | N1—C31—C32 | 122.8 (3) |
O3—Cl1—O2 | 103.5 (5) | N1—C31—C37 | 115.0 (3) |
O2'—Cl1—O2 | 69.9 (8) | C32—C31—C37 | 122.2 (3) |
O1'—Cl1—O2 | 63.5 (9) | C31—C32—C33 | 119.7 (3) |
O4—Cl1—O2 | 107.9 (4) | C31—C32—H32A | 120.1 |
O1—Cl1—O2 | 104.4 (4) | C33—C32—H32A | 120.1 |
O4'—Cl1—O2 | 88.1 (9) | C32—C33—C34 | 117.1 (3) |
O3'—Cl1—O2 | 164.8 (6) | C32—C33—C49 | 122.3 (3) |
C35—N1—C31 | 117.8 (2) | C34—C33—C49 | 120.6 (3) |
C35—N1—Cu1 | 127.12 (19) | C35—C34—C33 | 120.1 (3) |
C31—N1—Cu1 | 111.41 (19) | C35—C34—H34A | 119.9 |
C41—N2—C37 | 117.6 (3) | C33—C34—H34A | 119.9 |
C41—N2—Cu1 | 127.1 (2) | N1—C35—C34 | 122.4 (3) |
C37—N2—Cu1 | 115.26 (19) | N1—C35—C48 | 116.7 (3) |
C2—N3—C6 | 118.1 (2) | C34—C35—C48 | 120.8 (3) |
C2—N3—Cu1 | 127.25 (19) | N2—C37—C38 | 122.2 (3) |
C6—N3—Cu1 | 111.16 (19) | N2—C37—C31 | 115.2 (2) |
C11—N4—C7 | 117.7 (3) | C38—C37—C31 | 122.6 (3) |
C11—N4—Cu1 | 127.4 (2) | C39—C38—C37 | 119.0 (3) |
C7—N4—Cu1 | 114.88 (19) | C39—C38—H38A | 120.5 |
Cl02—C01—Cl01 | 111.71 (17) | C37—C38—H38A | 120.5 |
Cl02—C01—H01A | 109.3 | C40—C39—C38 | 119.3 (3) |
Cl01—C01—H01A | 109.3 | C40—C39—H39A | 120.4 |
Cl02—C01—H01B | 109.3 | C38—C39—H39A | 120.4 |
Cl01—C01—H01B | 109.3 | C39—C40—C41 | 118.6 (3) |
H01A—C01—H01B | 107.9 | C39—C40—H40A | 120.7 |
N3—C2—C3 | 122.4 (3) | C41—C40—H40A | 120.7 |
N3—C2—C13 | 116.5 (2) | N2—C41—C40 | 123.3 (3) |
C3—C2—C13 | 121.1 (3) | N2—C41—H41A | 118.3 |
C2—C3—C4 | 119.9 (3) | C40—C41—H41A | 118.3 |
C2—C3—H3A | 120.0 | C48—C43—C47 | 120.3 (3) |
C4—C3—H3A | 120.0 | C48—C43—H43A | 119.8 |
C5—C4—C3 | 117.3 (3) | C47—C43—H43A | 119.8 |
C5—C4—C19 | 121.7 (3) | C45—C44—C48 | 119.9 (3) |
C3—C4—C19 | 121.0 (3) | C45—C44—H44A | 120.1 |
C6—C5—C4 | 120.0 (3) | C48—C44—H44A | 120.1 |
C6—C5—H5A | 120.0 | C46—C45—C44 | 120.8 (3) |
C4—C5—H5A | 120.0 | C46—C45—H45A | 119.6 |
N3—C6—C5 | 122.3 (3) | C44—C45—H45A | 119.6 |
N3—C6—C7 | 115.1 (2) | C45—C46—C47 | 119.8 (3) |
C5—C6—C7 | 122.5 (3) | C45—C46—H46A | 120.1 |
N4—C7—C8 | 122.1 (3) | C47—C46—H46A | 120.1 |
N4—C7—C6 | 115.7 (2) | C46—C47—C43 | 119.8 (3) |
C8—C7—C6 | 122.2 (3) | C46—C47—H47A | 120.1 |
C9—C8—C7 | 119.0 (3) | C43—C47—H47A | 120.1 |
C9—C8—H8A | 120.5 | C43—C48—C44 | 119.4 (3) |
C7—C8—H8A | 120.5 | C43—C48—C35 | 121.4 (3) |
C8—C9—C10 | 119.1 (3) | C44—C48—C35 | 119.3 (3) |
C8—C9—H9A | 120.4 | C50—C49—C54 | 118.7 (3) |
C10—C9—H9A | 120.4 | C50—C49—C33 | 120.7 (3) |
C11—C10—C9 | 118.7 (3) | C54—C49—C33 | 120.6 (3) |
C11—C10—H10A | 120.6 | C49—C50—C51 | 120.8 (3) |
C9—C10—H10A | 120.6 | C49—C50—H50A | 119.6 |
N4—C11—C10 | 123.3 (3) | C51—C50—H50A | 119.6 |
N4—C11—H11A | 118.4 | C52—C51—C50 | 119.8 (3) |
C10—C11—H11A | 118.4 | C52—C51—H51A | 120.1 |
C14—C13—C18 | 119.8 (3) | C50—C51—H51A | 120.1 |
C14—C13—C2 | 120.2 (3) | C53—C52—C51 | 119.9 (3) |
C18—C13—C2 | 120.0 (3) | C53—C52—H52A | 120.1 |
C15—C14—C13 | 120.0 (3) | C51—C52—H52A | 120.1 |
C15—C14—H14A | 120.0 | C52—C53—C54 | 120.4 (3) |
C13—C14—H14A | 120.0 | C52—C53—H53A | 119.8 |
C14—C15—C16 | 120.0 (3) | C54—C53—H53A | 119.8 |
C14—C15—H15A | 120.0 | C53—C54—C49 | 120.4 (3) |
C16—C15—H15A | 120.0 | C53—C54—H54A | 119.8 |
C17—C16—C15 | 119.9 (3) | C49—C54—H54A | 119.8 |