Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806022987/sg2037sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806022987/sg2037Isup2.hkl |
CCDC reference: 614882
Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2003).
C59H64CuN5O3·C6H6 | Z = 2 |
Mr = 1032.80 | F(000) = 1096 |
Triclinic, P1 | Dx = 1.238 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 12.7494 (8) Å | Cell parameters from 28958 reflections |
b = 13.1040 (8) Å | θ = 3.5–25.8° |
c = 17.4594 (11) Å | µ = 0.45 mm−1 |
α = 73.325 (5)° | T = 173 K |
β = 82.552 (5)° | Plate, red |
γ = 89.157 (5)° | 0.24 × 0.13 × 0.08 mm |
V = 2769.9 (3) Å3 |
Stoe IPDS-II two-circle diffractometer | 10306 independent reflections |
Radiation source: fine-focus sealed tube | 7700 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.097 |
ω scans | θmax = 25.6°, θmin = 3.6° |
Absorption correction: multi-scan (MULABS; Spek, 2003; Blessing, 1995) | h = −15→15 |
Tmin = 0.901, Tmax = 0.945 | k = −15→15 |
35264 measured reflections | l = −21→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)] = 0.051 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.119 | H-atom parameters constrained |
S = 1.00 | w = 1/[σ2(Fo2) + (0.0613P)2] where P = (Fo2 + 2Fc2)/3 |
10306 reflections | (Δ/σ)max = 0.001 |
667 parameters | Δρmax = 0.33 e Å−3 |
0 restraints | Δρmin = −0.55 e Å−3 |
Experimental. ; |
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 | ||
Cu1 | 0.64231 (2) | 0.08206 (2) | 0.39980 (2) | 0.01429 (9) | |
N1 | 0.60967 (17) | 0.20188 (17) | 0.30533 (13) | 0.0163 (5) | |
N2 | 0.53961 (17) | −0.01615 (17) | 0.37673 (14) | 0.0182 (5) | |
N3 | 0.67927 (17) | −0.03927 (17) | 0.49172 (14) | 0.0181 (5) | |
N4 | 0.74951 (17) | 0.17838 (17) | 0.42049 (13) | 0.0169 (5) | |
C11 | 0.6398 (2) | 0.3084 (2) | 0.28396 (16) | 0.0161 (5) | |
C12 | 0.5979 (2) | 0.3673 (2) | 0.20972 (16) | 0.0176 (5) | |
C13 | 0.5429 (2) | 0.2935 (2) | 0.18733 (16) | 0.0185 (5) | |
C14 | 0.5493 (2) | 0.1920 (2) | 0.24705 (16) | 0.0171 (5) | |
C15 | 0.4964 (2) | 0.0986 (2) | 0.24798 (17) | 0.0197 (6) | |
H15 | 0.4618 | 0.1014 | 0.2024 | 0.024* | |
C16 | 0.6102 (2) | 0.4836 (2) | 0.16235 (17) | 0.0218 (6) | |
H16A | 0.6085 | 0.4902 | 0.1046 | 0.026* | |
H16B | 0.6803 | 0.5105 | 0.1677 | 0.026* | |
C17 | 0.5242 (3) | 0.5535 (2) | 0.1897 (2) | 0.0325 (7) | |
H17A | 0.5365 | 0.6276 | 0.1566 | 0.049* | |
H17B | 0.5266 | 0.5490 | 0.2464 | 0.049* | |
H17C | 0.4546 | 0.5284 | 0.1835 | 0.049* | |
C18 | 0.4859 (2) | 0.3123 (2) | 0.11333 (18) | 0.0251 (6) | |
H18A | 0.4196 | 0.2689 | 0.1282 | 0.030* | |
H18B | 0.4667 | 0.3882 | 0.0958 | 0.030* | |
C19 | 0.5514 (3) | 0.2847 (3) | 0.0432 (2) | 0.0389 (8) | |
H19A | 0.5108 | 0.2989 | −0.0026 | 0.058* | |
H19B | 0.5690 | 0.2092 | 0.0595 | 0.058* | |
H19C | 0.6168 | 0.3284 | 0.0273 | 0.058* | |
C21 | 0.4894 (2) | 0.0025 (2) | 0.30840 (17) | 0.0170 (5) | |
C22 | 0.4245 (2) | −0.0903 (2) | 0.31200 (17) | 0.0204 (6) | |
C23 | 0.4320 (2) | −0.1632 (2) | 0.38470 (17) | 0.0188 (6) | |
C24 | 0.5054 (2) | −0.1167 (2) | 0.42381 (17) | 0.0189 (5) | |
C25 | 0.5417 (2) | −0.1707 (2) | 0.49634 (16) | 0.0188 (5) | |
H25 | 0.5060 | −0.2352 | 0.5275 | 0.023* | |
C26 | 0.3669 (2) | −0.1032 (2) | 0.24413 (19) | 0.0268 (6) | |
H26A | 0.3534 | −0.0320 | 0.2083 | 0.032* | |
H26B | 0.2978 | −0.1399 | 0.2672 | 0.032* | |
C27 | 0.4317 (4) | −0.1672 (4) | 0.1951 (3) | 0.0685 (15) | |
H27A | 0.3929 | −0.1745 | 0.1520 | 0.103* | |
H27B | 0.4443 | −0.2381 | 0.2304 | 0.103* | |
H27C | 0.4997 | −0.1303 | 0.1715 | 0.103* | |
C28 | 0.3804 (2) | −0.2726 (2) | 0.41925 (19) | 0.0236 (6) | |
H28A | 0.3203 | −0.2771 | 0.3896 | 0.028* | |
H28B | 0.3515 | −0.2817 | 0.4763 | 0.028* | |
C29 | 0.4552 (3) | −0.3643 (2) | 0.4152 (2) | 0.0344 (7) | |
H29A | 0.4163 | −0.4325 | 0.4385 | 0.052* | |
H29B | 0.5139 | −0.3620 | 0.4458 | 0.052* | |
H29C | 0.4830 | −0.3571 | 0.3589 | 0.052* | |
C31 | 0.6270 (2) | −0.1367 (2) | 0.52638 (16) | 0.0186 (5) | |
C32 | 0.6788 (2) | −0.2015 (2) | 0.59283 (16) | 0.0199 (6) | |
C33 | 0.7652 (2) | −0.1425 (2) | 0.59693 (17) | 0.0207 (6) | |
C34 | 0.7635 (2) | −0.0416 (2) | 0.53501 (17) | 0.0189 (5) | |
C35 | 0.8337 (2) | 0.0432 (2) | 0.52233 (17) | 0.0204 (6) | |
H35 | 0.8927 | 0.0302 | 0.5517 | 0.024* | |
C36 | 0.6466 (2) | −0.3133 (2) | 0.64373 (18) | 0.0240 (6) | |
H36A | 0.5696 | −0.3239 | 0.6447 | 0.029* | |
H36B | 0.6602 | −0.3219 | 0.6998 | 0.029* | |
C37 | 0.7059 (3) | −0.3985 (3) | 0.6124 (2) | 0.0400 (8) | |
H37A | 0.6825 | −0.4693 | 0.6475 | 0.060* | |
H37B | 0.7821 | −0.3892 | 0.6122 | 0.060* | |
H37C | 0.6913 | −0.3917 | 0.5575 | 0.060* | |
C38 | 0.8433 (2) | −0.1705 (2) | 0.65758 (18) | 0.0251 (6) | |
H38A | 0.9147 | −0.1438 | 0.6302 | 0.030* | |
H38B | 0.8459 | −0.2490 | 0.6790 | 0.030* | |
C39 | 0.8137 (3) | −0.1228 (3) | 0.7280 (2) | 0.0386 (8) | |
H39A | 0.8662 | −0.1428 | 0.7657 | 0.058* | |
H39B | 0.7437 | −0.1502 | 0.7560 | 0.058* | |
H39C | 0.8123 | −0.0450 | 0.7072 | 0.058* | |
C41 | 0.8265 (2) | 0.1450 (2) | 0.47114 (16) | 0.0178 (5) | |
C42 | 0.8963 (2) | 0.2334 (2) | 0.46698 (17) | 0.0190 (5) | |
C43 | 0.8602 (2) | 0.3220 (2) | 0.41515 (17) | 0.0193 (6) | |
C44 | 0.7680 (2) | 0.2871 (2) | 0.38547 (16) | 0.0155 (5) | |
C45 | 0.70780 (19) | 0.3509 (2) | 0.32704 (16) | 0.0153 (5) | |
C46 | 0.9872 (2) | 0.2246 (2) | 0.51652 (18) | 0.0249 (6) | |
H46A | 1.0368 | 0.2859 | 0.4911 | 0.030* | |
H46B | 1.0260 | 0.1588 | 0.5158 | 0.030* | |
C47 | 0.9515 (3) | 0.2221 (3) | 0.6046 (2) | 0.0350 (7) | |
H47A | 1.0135 | 0.2168 | 0.6332 | 0.052* | |
H47B | 0.9040 | 0.1604 | 0.6308 | 0.052* | |
H47C | 0.9141 | 0.2876 | 0.6060 | 0.052* | |
C48 | 0.9116 (2) | 0.4323 (2) | 0.3936 (2) | 0.0305 (7) | |
H48A | 0.8968 | 0.4738 | 0.3392 | 0.037* | |
H48B | 0.9892 | 0.4255 | 0.3919 | 0.037* | |
C49 | 0.8704 (3) | 0.4925 (3) | 0.4548 (2) | 0.0449 (10) | |
H49A | 0.9053 | 0.5630 | 0.4391 | 0.067* | |
H49B | 0.8860 | 0.4522 | 0.5085 | 0.067* | |
H49C | 0.7938 | 0.5008 | 0.4556 | 0.067* | |
C51 | 0.7150 (2) | 0.4650 (2) | 0.31069 (16) | 0.0183 (5) | |
C52 | 0.7174 (2) | 0.5603 (2) | 0.30094 (17) | 0.0209 (6) | |
C53 | 0.7293 (2) | 0.6741 (2) | 0.28496 (18) | 0.0209 (6) | |
C54 | 0.7354 (2) | 0.7210 (2) | 0.34747 (18) | 0.0230 (6) | |
H54 | 0.7255 | 0.6778 | 0.4019 | 0.028* | |
C55 | 0.7558 (2) | 0.8297 (2) | 0.33066 (18) | 0.0227 (6) | |
H55 | 0.7600 | 0.8593 | 0.3739 | 0.027* | |
C56 | 0.7702 (2) | 0.8965 (2) | 0.25137 (17) | 0.0198 (6) | |
C57 | 0.7595 (2) | 0.8507 (2) | 0.18866 (19) | 0.0253 (6) | |
H57 | 0.7667 | 0.8946 | 0.1344 | 0.030* | |
C58 | 0.7387 (2) | 0.7418 (2) | 0.20564 (18) | 0.0246 (6) | |
H58 | 0.7306 | 0.7128 | 0.1627 | 0.030* | |
C61 | 0.8011 (2) | 1.0119 (2) | 0.23223 (17) | 0.0198 (6) | |
C62 | 0.7735 (2) | 1.0881 (2) | 0.16376 (18) | 0.0236 (6) | |
H62 | 0.7318 | 1.0666 | 0.1296 | 0.028* | |
C63 | 0.8058 (2) | 1.1949 (2) | 0.14449 (19) | 0.0247 (6) | |
H63 | 0.7878 | 1.2454 | 0.0972 | 0.030* | |
C64 | 0.8646 (2) | 1.2253 (2) | 0.19591 (18) | 0.0215 (6) | |
C65 | 0.8919 (2) | 1.1534 (2) | 0.26516 (18) | 0.0227 (6) | |
H65 | 0.9316 | 1.1764 | 0.2998 | 0.027* | |
C66 | 0.8601 (2) | 1.0461 (2) | 0.28359 (18) | 0.0222 (6) | |
H66 | 0.8785 | 0.9962 | 0.3310 | 0.027* | |
O67 | 0.89586 (15) | 1.33467 (15) | 0.17869 (13) | 0.0259 (4) | |
C68 | 0.9986 (2) | 1.3572 (2) | 0.14739 (17) | 0.0214 (6) | |
O68 | 1.05803 (17) | 1.29315 (17) | 0.12858 (16) | 0.0374 (5) | |
C71 | 1.0308 (2) | 1.4690 (2) | 0.13769 (17) | 0.0210 (6) | |
C72 | 0.9702 (2) | 1.5466 (2) | 0.15402 (18) | 0.0249 (6) | |
H72 | 0.8974 | 1.5370 | 0.1751 | 0.030* | |
C73 | 1.0307 (2) | 1.6510 (2) | 0.13522 (19) | 0.0265 (6) | |
N74 | 1.13712 (19) | 1.61827 (19) | 0.10616 (17) | 0.0301 (6) | |
O74 | 1.21643 (19) | 1.68318 (19) | 0.08179 (18) | 0.0493 (7) | |
C75 | 1.1450 (2) | 1.5053 (2) | 0.10581 (18) | 0.0239 (6) | |
C76 | 0.9904 (3) | 1.7391 (3) | 0.0672 (2) | 0.0377 (8) | |
H76A | 1.0323 | 1.8047 | 0.0574 | 0.057* | |
H76B | 0.9159 | 1.7520 | 0.0828 | 0.057* | |
H76C | 0.9973 | 1.7167 | 0.0178 | 0.057* | |
C77 | 1.0364 (3) | 1.6889 (3) | 0.2107 (2) | 0.0377 (8) | |
H77A | 1.0765 | 1.7566 | 0.1951 | 0.057* | |
H77B | 1.0717 | 1.6353 | 0.2499 | 0.057* | |
H77C | 0.9646 | 1.6989 | 0.2348 | 0.057* | |
C78 | 1.1789 (3) | 1.5003 (3) | 0.0199 (2) | 0.0432 (9) | |
H78A | 1.2529 | 1.5245 | 0.0031 | 0.065* | |
H78B | 1.1341 | 1.5465 | −0.0166 | 0.065* | |
H78C | 1.1715 | 1.4268 | 0.0180 | 0.065* | |
C79 | 1.2235 (3) | 1.4492 (3) | 0.1627 (3) | 0.0464 (9) | |
H79A | 1.2954 | 1.4755 | 0.1390 | 0.070* | |
H79B | 1.2188 | 1.3722 | 0.1707 | 0.070* | |
H79C | 1.2064 | 1.4641 | 0.2147 | 0.070* | |
C81 | 0.8274 (5) | 0.9016 (4) | 0.9300 (3) | 0.0688 (15) | |
H81 | 0.8868 | 0.8704 | 0.9074 | 0.083* | |
C82 | 0.8316 (4) | 1.0068 (4) | 0.9282 (3) | 0.0622 (12) | |
H82 | 0.8946 | 1.0479 | 0.9051 | 0.075* | |
C83 | 0.7458 (4) | 1.0532 (3) | 0.9596 (3) | 0.0547 (11) | |
H83 | 0.7492 | 1.1265 | 0.9572 | 0.066* | |
C84 | 0.6547 (4) | 0.9939 (3) | 0.9944 (3) | 0.0550 (11) | |
H84 | 0.5953 | 1.0259 | 1.0161 | 0.066* | |
C85 | 0.6503 (4) | 0.8868 (4) | 0.9976 (3) | 0.0673 (14) | |
H85 | 0.5882 | 0.8449 | 1.0222 | 0.081* | |
C86 | 0.7370 (6) | 0.8416 (3) | 0.9646 (3) | 0.0767 (18) | |
H86 | 0.7339 | 0.7687 | 0.9658 | 0.092* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.01707 (16) | 0.00907 (15) | 0.01742 (17) | −0.00112 (11) | −0.00445 (12) | −0.00387 (12) |
N1 | 0.0189 (11) | 0.0132 (11) | 0.0174 (12) | −0.0007 (8) | −0.0049 (9) | −0.0041 (9) |
N2 | 0.0207 (11) | 0.0125 (11) | 0.0209 (12) | −0.0005 (8) | −0.0030 (9) | −0.0040 (9) |
N3 | 0.0204 (11) | 0.0130 (11) | 0.0219 (12) | 0.0001 (9) | −0.0053 (9) | −0.0052 (9) |
N4 | 0.0191 (11) | 0.0135 (11) | 0.0183 (12) | 0.0000 (8) | −0.0035 (9) | −0.0043 (9) |
C11 | 0.0150 (12) | 0.0129 (12) | 0.0195 (13) | 0.0013 (9) | 0.0002 (10) | −0.0046 (10) |
C12 | 0.0179 (13) | 0.0130 (12) | 0.0204 (14) | 0.0014 (10) | −0.0001 (11) | −0.0033 (11) |
C13 | 0.0200 (13) | 0.0172 (13) | 0.0184 (14) | 0.0023 (10) | −0.0032 (11) | −0.0050 (11) |
C14 | 0.0158 (12) | 0.0160 (13) | 0.0214 (14) | 0.0005 (10) | −0.0040 (10) | −0.0077 (11) |
C15 | 0.0213 (13) | 0.0176 (13) | 0.0237 (15) | 0.0019 (10) | −0.0081 (11) | −0.0093 (11) |
C16 | 0.0285 (15) | 0.0159 (13) | 0.0196 (14) | 0.0001 (11) | −0.0058 (12) | −0.0017 (11) |
C17 | 0.0345 (17) | 0.0200 (15) | 0.047 (2) | 0.0071 (12) | −0.0161 (15) | −0.0122 (14) |
C18 | 0.0302 (15) | 0.0192 (14) | 0.0249 (15) | 0.0005 (11) | −0.0116 (12) | −0.0012 (12) |
C19 | 0.0396 (19) | 0.055 (2) | 0.0236 (17) | −0.0034 (16) | −0.0078 (14) | −0.0126 (16) |
C21 | 0.0156 (12) | 0.0142 (12) | 0.0239 (14) | −0.0006 (10) | −0.0041 (11) | −0.0091 (11) |
C22 | 0.0187 (13) | 0.0186 (13) | 0.0276 (15) | 0.0019 (10) | −0.0056 (11) | −0.0114 (12) |
C23 | 0.0170 (13) | 0.0147 (13) | 0.0263 (15) | −0.0012 (10) | −0.0011 (11) | −0.0092 (11) |
C24 | 0.0178 (13) | 0.0155 (13) | 0.0245 (15) | −0.0009 (10) | −0.0002 (11) | −0.0088 (11) |
C25 | 0.0218 (13) | 0.0124 (12) | 0.0201 (14) | −0.0048 (10) | 0.0022 (11) | −0.0029 (11) |
C26 | 0.0293 (15) | 0.0198 (14) | 0.0339 (17) | −0.0021 (11) | −0.0134 (13) | −0.0077 (13) |
C27 | 0.097 (4) | 0.080 (3) | 0.054 (3) | 0.049 (3) | −0.046 (3) | −0.047 (3) |
C28 | 0.0235 (14) | 0.0187 (14) | 0.0300 (16) | −0.0081 (11) | −0.0003 (12) | −0.0100 (12) |
C29 | 0.0413 (18) | 0.0151 (14) | 0.047 (2) | −0.0037 (13) | −0.0031 (15) | −0.0098 (14) |
C31 | 0.0238 (14) | 0.0135 (12) | 0.0182 (14) | 0.0001 (10) | −0.0009 (11) | −0.0046 (11) |
C32 | 0.0256 (14) | 0.0178 (13) | 0.0158 (13) | 0.0019 (11) | −0.0004 (11) | −0.0051 (11) |
C33 | 0.0237 (14) | 0.0173 (13) | 0.0206 (14) | 0.0033 (10) | −0.0036 (11) | −0.0044 (11) |
C34 | 0.0235 (14) | 0.0133 (12) | 0.0206 (14) | 0.0016 (10) | −0.0047 (11) | −0.0052 (11) |
C35 | 0.0208 (13) | 0.0185 (13) | 0.0238 (15) | 0.0012 (10) | −0.0072 (11) | −0.0072 (11) |
C36 | 0.0271 (15) | 0.0183 (14) | 0.0223 (15) | −0.0004 (11) | −0.0021 (12) | 0.0004 (12) |
C37 | 0.051 (2) | 0.0205 (16) | 0.045 (2) | −0.0009 (14) | 0.0022 (17) | −0.0077 (15) |
C38 | 0.0280 (15) | 0.0225 (14) | 0.0249 (15) | 0.0028 (11) | −0.0092 (12) | −0.0049 (12) |
C39 | 0.0392 (19) | 0.051 (2) | 0.0297 (18) | 0.0106 (15) | −0.0120 (15) | −0.0150 (16) |
C41 | 0.0200 (13) | 0.0161 (13) | 0.0195 (14) | −0.0006 (10) | −0.0030 (11) | −0.0085 (11) |
C42 | 0.0169 (13) | 0.0205 (14) | 0.0220 (14) | −0.0023 (10) | −0.0036 (11) | −0.0093 (11) |
C43 | 0.0175 (13) | 0.0173 (13) | 0.0244 (15) | −0.0035 (10) | −0.0004 (11) | −0.0088 (11) |
C44 | 0.0190 (13) | 0.0111 (12) | 0.0161 (13) | −0.0031 (9) | 0.0010 (10) | −0.0050 (10) |
C45 | 0.0153 (12) | 0.0128 (12) | 0.0171 (13) | −0.0016 (9) | 0.0016 (10) | −0.0047 (10) |
C46 | 0.0200 (14) | 0.0248 (15) | 0.0320 (16) | −0.0008 (11) | −0.0083 (12) | −0.0093 (13) |
C47 | 0.0380 (18) | 0.0418 (19) | 0.0315 (18) | −0.0030 (14) | −0.0143 (14) | −0.0161 (15) |
C48 | 0.0257 (15) | 0.0183 (14) | 0.046 (2) | −0.0082 (11) | −0.0132 (14) | −0.0028 (13) |
C49 | 0.070 (3) | 0.0193 (16) | 0.055 (2) | 0.0031 (15) | −0.033 (2) | −0.0153 (16) |
C51 | 0.0175 (13) | 0.0172 (14) | 0.0199 (14) | −0.0012 (10) | −0.0019 (11) | −0.0051 (11) |
C52 | 0.0214 (13) | 0.0155 (14) | 0.0250 (15) | −0.0002 (10) | −0.0046 (11) | −0.0038 (11) |
C53 | 0.0212 (13) | 0.0120 (13) | 0.0305 (16) | −0.0008 (10) | −0.0039 (11) | −0.0075 (11) |
C54 | 0.0259 (15) | 0.0168 (13) | 0.0224 (14) | −0.0035 (11) | 0.0011 (11) | −0.0014 (11) |
C55 | 0.0261 (14) | 0.0155 (13) | 0.0281 (15) | −0.0014 (11) | −0.0010 (12) | −0.0098 (12) |
C56 | 0.0189 (13) | 0.0136 (13) | 0.0279 (15) | 0.0008 (10) | −0.0034 (11) | −0.0071 (11) |
C57 | 0.0342 (16) | 0.0141 (13) | 0.0282 (16) | 0.0016 (11) | −0.0089 (13) | −0.0047 (12) |
C58 | 0.0337 (16) | 0.0150 (13) | 0.0286 (16) | −0.0012 (11) | −0.0081 (13) | −0.0098 (12) |
C61 | 0.0177 (13) | 0.0159 (13) | 0.0267 (15) | −0.0012 (10) | −0.0007 (11) | −0.0085 (11) |
C62 | 0.0250 (14) | 0.0181 (14) | 0.0279 (16) | −0.0016 (11) | −0.0070 (12) | −0.0054 (12) |
C63 | 0.0279 (15) | 0.0158 (13) | 0.0283 (16) | 0.0014 (11) | −0.0032 (12) | −0.0032 (12) |
C64 | 0.0181 (13) | 0.0116 (12) | 0.0340 (16) | −0.0010 (10) | 0.0015 (11) | −0.0074 (12) |
C65 | 0.0244 (14) | 0.0161 (13) | 0.0282 (15) | −0.0034 (11) | −0.0018 (12) | −0.0081 (12) |
C66 | 0.0250 (14) | 0.0151 (13) | 0.0264 (15) | 0.0017 (10) | −0.0049 (12) | −0.0054 (11) |
O67 | 0.0230 (10) | 0.0110 (9) | 0.0418 (13) | −0.0037 (7) | 0.0034 (9) | −0.0075 (9) |
C68 | 0.0221 (14) | 0.0176 (13) | 0.0230 (15) | −0.0003 (11) | −0.0029 (11) | −0.0033 (11) |
O68 | 0.0304 (12) | 0.0213 (11) | 0.0585 (16) | −0.0017 (9) | 0.0113 (11) | −0.0159 (11) |
C71 | 0.0213 (14) | 0.0172 (13) | 0.0219 (14) | −0.0034 (10) | −0.0025 (11) | −0.0016 (11) |
C72 | 0.0217 (14) | 0.0220 (14) | 0.0308 (16) | −0.0017 (11) | 0.0001 (12) | −0.0090 (13) |
C73 | 0.0270 (15) | 0.0210 (14) | 0.0309 (16) | −0.0030 (11) | −0.0012 (13) | −0.0077 (13) |
N74 | 0.0253 (13) | 0.0176 (12) | 0.0441 (16) | −0.0096 (10) | 0.0031 (11) | −0.0068 (11) |
O74 | 0.0348 (13) | 0.0313 (13) | 0.077 (2) | −0.0190 (10) | 0.0136 (13) | −0.0165 (13) |
C75 | 0.0203 (14) | 0.0169 (13) | 0.0318 (16) | −0.0040 (10) | 0.0017 (12) | −0.0049 (12) |
C76 | 0.048 (2) | 0.0261 (17) | 0.0382 (19) | 0.0019 (14) | −0.0053 (16) | −0.0073 (15) |
C77 | 0.046 (2) | 0.0303 (17) | 0.041 (2) | −0.0087 (14) | −0.0035 (16) | −0.0168 (15) |
C78 | 0.048 (2) | 0.040 (2) | 0.038 (2) | −0.0122 (16) | 0.0170 (16) | −0.0137 (17) |
C79 | 0.0290 (18) | 0.037 (2) | 0.069 (3) | 0.0012 (14) | −0.0165 (18) | −0.0039 (18) |
C81 | 0.108 (4) | 0.059 (3) | 0.057 (3) | 0.034 (3) | −0.037 (3) | −0.035 (2) |
C82 | 0.092 (4) | 0.049 (2) | 0.048 (3) | 0.004 (2) | −0.016 (2) | −0.015 (2) |
C83 | 0.090 (3) | 0.0263 (18) | 0.053 (3) | 0.010 (2) | −0.031 (2) | −0.0103 (18) |
C84 | 0.074 (3) | 0.045 (2) | 0.057 (3) | 0.018 (2) | −0.037 (2) | −0.020 (2) |
C85 | 0.096 (4) | 0.043 (2) | 0.070 (3) | −0.012 (2) | −0.045 (3) | −0.012 (2) |
C86 | 0.148 (5) | 0.029 (2) | 0.077 (3) | 0.025 (3) | −0.070 (4) | −0.032 (2) |
Cu1—N2 | 2.004 (2) | C43—C48 | 1.520 (4) |
Cu1—N1 | 2.008 (2) | C44—C45 | 1.422 (4) |
Cu1—N4 | 2.008 (2) | C45—C51 | 1.441 (4) |
Cu1—N3 | 2.009 (2) | C46—C47 | 1.537 (4) |
N1—C11 | 1.384 (3) | C46—H46A | 0.9900 |
N1—C14 | 1.388 (3) | C46—H46B | 0.9900 |
N2—C24 | 1.380 (4) | C47—H47A | 0.9800 |
N2—C21 | 1.385 (3) | C47—H47B | 0.9800 |
N3—C31 | 1.384 (3) | C47—H47C | 0.9800 |
N3—C34 | 1.387 (3) | C48—C49 | 1.538 (5) |
N4—C41 | 1.388 (3) | C48—H48A | 0.9900 |
N4—C44 | 1.390 (3) | C48—H48B | 0.9900 |
C11—C45 | 1.432 (3) | C49—H49A | 0.9800 |
C11—C12 | 1.468 (4) | C49—H49B | 0.9800 |
C12—C13 | 1.374 (4) | C49—H49C | 0.9800 |
C12—C16 | 1.510 (4) | C51—C52 | 1.211 (4) |
C13—C14 | 1.444 (4) | C52—C53 | 1.443 (4) |
C13—C18 | 1.521 (4) | C53—C58 | 1.405 (4) |
C14—C15 | 1.401 (3) | C53—C54 | 1.409 (4) |
C15—C21 | 1.387 (4) | C54—C55 | 1.391 (4) |
C15—H15 | 0.9500 | C54—H54 | 0.9500 |
C16—C17 | 1.534 (4) | C55—C56 | 1.400 (4) |
C16—H16A | 0.9900 | C55—H55 | 0.9500 |
C16—H16B | 0.9900 | C56—C57 | 1.412 (4) |
C17—H17A | 0.9800 | C56—C61 | 1.500 (4) |
C17—H17B | 0.9800 | C57—C58 | 1.394 (4) |
C17—H17C | 0.9800 | C57—H57 | 0.9500 |
C18—C19 | 1.519 (5) | C58—H58 | 0.9500 |
C18—H18A | 0.9900 | C61—C62 | 1.401 (4) |
C18—H18B | 0.9900 | C61—C66 | 1.410 (4) |
C19—H19A | 0.9800 | C62—C63 | 1.397 (4) |
C19—H19B | 0.9800 | C62—H62 | 0.9500 |
C19—H19C | 0.9800 | C63—C64 | 1.385 (4) |
C21—C22 | 1.463 (3) | C63—H63 | 0.9500 |
C22—C23 | 1.365 (4) | C64—C65 | 1.384 (4) |
C22—C26 | 1.522 (4) | C64—O67 | 1.429 (3) |
C23—C24 | 1.461 (3) | C65—C66 | 1.402 (4) |
C23—C28 | 1.510 (4) | C65—H65 | 0.9500 |
C24—C25 | 1.395 (4) | C66—H66 | 0.9500 |
C25—C31 | 1.397 (4) | O67—C68 | 1.354 (3) |
C25—H25 | 0.9500 | C68—O68 | 1.209 (3) |
C26—C27 | 1.526 (5) | C68—C71 | 1.483 (4) |
C26—H26A | 0.9900 | C71—C72 | 1.341 (4) |
C26—H26B | 0.9900 | C71—C75 | 1.520 (4) |
C27—H27A | 0.9800 | C72—C73 | 1.510 (4) |
C27—H27B | 0.9800 | C72—H72 | 0.9500 |
C27—H27C | 0.9800 | C73—N74 | 1.487 (4) |
C28—C29 | 1.535 (4) | C73—C76 | 1.537 (4) |
C28—H28A | 0.9900 | C73—C77 | 1.545 (4) |
C28—H28B | 0.9900 | N74—O74 | 1.278 (3) |
C29—H29A | 0.9800 | N74—C75 | 1.483 (4) |
C29—H29B | 0.9800 | C75—C78 | 1.527 (5) |
C29—H29C | 0.9800 | C75—C79 | 1.531 (4) |
C31—C32 | 1.456 (4) | C76—H76A | 0.9800 |
C32—C33 | 1.376 (4) | C76—H76B | 0.9800 |
C32—C36 | 1.510 (4) | C76—H76C | 0.9800 |
C33—C34 | 1.450 (4) | C77—H77A | 0.9800 |
C33—C38 | 1.512 (4) | C77—H77B | 0.9800 |
C34—C35 | 1.386 (4) | C77—H77C | 0.9800 |
C35—C41 | 1.386 (4) | C78—H78A | 0.9800 |
C35—H35 | 0.9500 | C78—H78B | 0.9800 |
C36—C37 | 1.529 (4) | C78—H78C | 0.9800 |
C36—H36A | 0.9900 | C79—H79A | 0.9800 |
C36—H36B | 0.9900 | C79—H79B | 0.9800 |
C37—H37A | 0.9800 | C79—H79C | 0.9800 |
C37—H37B | 0.9800 | C81—C82 | 1.371 (6) |
C37—H37C | 0.9800 | C81—C86 | 1.373 (8) |
C38—C39 | 1.536 (4) | C81—H81 | 0.9500 |
C38—H38A | 0.9900 | C82—C83 | 1.373 (7) |
C38—H38B | 0.9900 | C82—H82 | 0.9500 |
C39—H39A | 0.9800 | C83—C84 | 1.376 (7) |
C39—H39B | 0.9800 | C83—H83 | 0.9500 |
C39—H39C | 0.9800 | C84—C85 | 1.391 (6) |
C41—C42 | 1.451 (3) | C84—H84 | 0.9500 |
C42—C43 | 1.366 (4) | C85—C86 | 1.384 (8) |
C42—C46 | 1.518 (3) | C85—H85 | 0.9500 |
C43—C44 | 1.474 (3) | C86—H86 | 0.9500 |
N2—Cu1—N1 | 91.49 (9) | C41—C42—C46 | 124.0 (2) |
N2—Cu1—N4 | 177.88 (10) | C42—C43—C44 | 106.6 (2) |
N1—Cu1—N4 | 88.66 (9) | C42—C43—C48 | 124.1 (2) |
N2—Cu1—N3 | 88.59 (9) | C44—C43—C48 | 129.3 (2) |
N1—Cu1—N3 | 177.93 (10) | N4—C44—C45 | 123.4 (2) |
N4—Cu1—N3 | 91.18 (9) | N4—C44—C43 | 109.8 (2) |
C11—N1—C14 | 105.7 (2) | C45—C44—C43 | 126.8 (2) |
C11—N1—Cu1 | 129.20 (16) | C44—C45—C11 | 123.8 (2) |
C14—N1—Cu1 | 125.07 (17) | C44—C45—C51 | 118.1 (2) |
C24—N2—C21 | 105.3 (2) | C11—C45—C51 | 118.1 (2) |
C24—N2—Cu1 | 127.97 (17) | C42—C46—C47 | 113.4 (2) |
C21—N2—Cu1 | 126.71 (18) | C42—C46—H46A | 108.9 |
C31—N3—C34 | 105.2 (2) | C47—C46—H46A | 108.9 |
C31—N3—Cu1 | 128.41 (17) | C42—C46—H46B | 108.9 |
C34—N3—Cu1 | 126.40 (17) | C47—C46—H46B | 108.9 |
C41—N4—C44 | 105.8 (2) | H46A—C46—H46B | 107.7 |
C41—N4—Cu1 | 124.93 (17) | C46—C47—H47A | 109.5 |
C44—N4—Cu1 | 129.12 (17) | C46—C47—H47B | 109.5 |
N1—C11—C45 | 123.3 (2) | H47A—C47—H47B | 109.5 |
N1—C11—C12 | 110.4 (2) | C46—C47—H47C | 109.5 |
C45—C11—C12 | 126.2 (2) | H47A—C47—H47C | 109.5 |
C13—C12—C11 | 105.9 (2) | H47B—C47—H47C | 109.5 |
C13—C12—C16 | 123.7 (2) | C43—C48—C49 | 111.7 (3) |
C11—C12—C16 | 130.4 (2) | C43—C48—H48A | 109.3 |
C12—C13—C14 | 107.5 (2) | C49—C48—H48A | 109.3 |
C12—C13—C18 | 127.4 (2) | C43—C48—H48B | 109.3 |
C14—C13—C18 | 125.1 (2) | C49—C48—H48B | 109.3 |
N1—C14—C15 | 125.2 (2) | H48A—C48—H48B | 107.9 |
N1—C14—C13 | 110.5 (2) | C48—C49—H49A | 109.5 |
C15—C14—C13 | 124.3 (2) | C48—C49—H49B | 109.5 |
C21—C15—C14 | 126.8 (2) | H49A—C49—H49B | 109.5 |
C21—C15—H15 | 116.6 | C48—C49—H49C | 109.5 |
C14—C15—H15 | 116.6 | H49A—C49—H49C | 109.5 |
C12—C16—C17 | 113.5 (2) | H49B—C49—H49C | 109.5 |
C12—C16—H16A | 108.9 | C52—C51—C45 | 176.4 (3) |
C17—C16—H16A | 108.9 | C51—C52—C53 | 174.9 (3) |
C12—C16—H16B | 108.9 | C58—C53—C54 | 117.6 (2) |
C17—C16—H16B | 108.9 | C58—C53—C52 | 120.8 (2) |
H16A—C16—H16B | 107.7 | C54—C53—C52 | 121.6 (3) |
C16—C17—H17A | 109.5 | C55—C54—C53 | 121.0 (3) |
C16—C17—H17B | 109.5 | C55—C54—H54 | 119.5 |
H17A—C17—H17B | 109.5 | C53—C54—H54 | 119.5 |
C16—C17—H17C | 109.5 | C54—C55—C56 | 121.4 (3) |
H17A—C17—H17C | 109.5 | C54—C55—H55 | 119.3 |
H17B—C17—H17C | 109.5 | C56—C55—H55 | 119.3 |
C19—C18—C13 | 113.4 (2) | C55—C56—C57 | 117.9 (2) |
C19—C18—H18A | 108.9 | C55—C56—C61 | 121.7 (2) |
C13—C18—H18A | 108.9 | C57—C56—C61 | 120.3 (3) |
C19—C18—H18B | 108.9 | C58—C57—C56 | 120.6 (3) |
C13—C18—H18B | 108.9 | C58—C57—H57 | 119.7 |
H18A—C18—H18B | 107.7 | C56—C57—H57 | 119.7 |
C18—C19—H19A | 109.5 | C57—C58—C53 | 121.4 (3) |
C18—C19—H19B | 109.5 | C57—C58—H58 | 119.3 |
H19A—C19—H19B | 109.5 | C53—C58—H58 | 119.3 |
C18—C19—H19C | 109.5 | C62—C61—C66 | 118.3 (2) |
H19A—C19—H19C | 109.5 | C62—C61—C56 | 121.8 (2) |
H19B—C19—H19C | 109.5 | C66—C61—C56 | 119.9 (2) |
N2—C21—C15 | 123.7 (2) | C63—C62—C61 | 121.7 (2) |
N2—C21—C22 | 110.5 (2) | C63—C62—H62 | 119.2 |
C15—C21—C22 | 125.7 (2) | C61—C62—H62 | 119.2 |
C23—C22—C21 | 106.8 (2) | C64—C63—C62 | 118.4 (3) |
C23—C22—C26 | 127.9 (2) | C64—C63—H63 | 120.8 |
C21—C22—C26 | 125.2 (3) | C62—C63—H63 | 120.8 |
C22—C23—C24 | 106.3 (2) | C65—C64—C63 | 122.0 (2) |
C22—C23—C28 | 128.7 (2) | C65—C64—O67 | 118.6 (2) |
C24—C23—C28 | 124.9 (2) | C63—C64—O67 | 119.4 (3) |
N2—C24—C25 | 124.8 (2) | C64—C65—C66 | 119.2 (2) |
N2—C24—C23 | 111.1 (2) | C64—C65—H65 | 120.4 |
C25—C24—C23 | 124.0 (2) | C66—C65—H65 | 120.4 |
C24—C25—C31 | 124.7 (2) | C65—C66—C61 | 120.4 (3) |
C24—C25—H25 | 117.7 | C65—C66—H66 | 119.8 |
C31—C25—H25 | 117.7 | C61—C66—H66 | 119.8 |
C22—C26—C27 | 111.1 (3) | C68—O67—C64 | 114.7 (2) |
C22—C26—H26A | 109.4 | O68—C68—O67 | 123.6 (2) |
C27—C26—H26A | 109.4 | O68—C68—C71 | 123.2 (3) |
C22—C26—H26B | 109.4 | O67—C68—C71 | 113.2 (2) |
C27—C26—H26B | 109.4 | C72—C71—C68 | 127.7 (3) |
H26A—C26—H26B | 108.0 | C72—C71—C75 | 113.0 (2) |
C26—C27—H27A | 109.5 | C68—C71—C75 | 119.4 (2) |
C26—C27—H27B | 109.5 | C71—C72—C73 | 112.5 (3) |
H27A—C27—H27B | 109.5 | C71—C72—H72 | 123.8 |
C26—C27—H27C | 109.5 | C73—C72—H72 | 123.8 |
H27A—C27—H27C | 109.5 | N74—C73—C72 | 99.8 (2) |
H27B—C27—H27C | 109.5 | N74—C73—C76 | 109.4 (3) |
C23—C28—C29 | 114.1 (2) | C72—C73—C76 | 112.9 (2) |
C23—C28—H28A | 108.7 | N74—C73—C77 | 109.9 (2) |
C29—C28—H28A | 108.7 | C72—C73—C77 | 112.9 (3) |
C23—C28—H28B | 108.7 | C76—C73—C77 | 111.3 (3) |
C29—C28—H28B | 108.7 | O74—N74—C75 | 121.9 (3) |
H28A—C28—H28B | 107.6 | O74—N74—C73 | 122.5 (2) |
C28—C29—H29A | 109.5 | C75—N74—C73 | 115.6 (2) |
C28—C29—H29B | 109.5 | N74—C75—C71 | 99.2 (2) |
H29A—C29—H29B | 109.5 | N74—C75—C78 | 109.5 (3) |
C28—C29—H29C | 109.5 | C71—C75—C78 | 113.5 (2) |
H29A—C29—H29C | 109.5 | N74—C75—C79 | 109.3 (2) |
H29B—C29—H29C | 109.5 | C71—C75—C79 | 113.1 (3) |
N3—C31—C25 | 123.8 (2) | C78—C75—C79 | 111.4 (3) |
N3—C31—C32 | 111.0 (2) | C73—C76—H76A | 109.5 |
C25—C31—C32 | 125.0 (2) | C73—C76—H76B | 109.5 |
C33—C32—C31 | 106.2 (2) | H76A—C76—H76B | 109.5 |
C33—C32—C36 | 127.3 (2) | C73—C76—H76C | 109.5 |
C31—C32—C36 | 126.4 (2) | H76A—C76—H76C | 109.5 |
C32—C33—C34 | 106.8 (2) | H76B—C76—H76C | 109.5 |
C32—C33—C38 | 128.0 (3) | C73—C77—H77A | 109.5 |
C34—C33—C38 | 125.1 (2) | C73—C77—H77B | 109.5 |
C35—C34—N3 | 124.1 (2) | H77A—C77—H77B | 109.5 |
C35—C34—C33 | 125.0 (2) | C73—C77—H77C | 109.5 |
N3—C34—C33 | 110.9 (2) | H77A—C77—H77C | 109.5 |
C34—C35—C41 | 126.5 (2) | H77B—C77—H77C | 109.5 |
C34—C35—H35 | 116.7 | C75—C78—H78A | 109.5 |
C41—C35—H35 | 116.7 | C75—C78—H78B | 109.5 |
C32—C36—C37 | 112.7 (3) | H78A—C78—H78B | 109.5 |
C32—C36—H36A | 109.1 | C75—C78—H78C | 109.5 |
C37—C36—H36A | 109.1 | H78A—C78—H78C | 109.5 |
C32—C36—H36B | 109.1 | H78B—C78—H78C | 109.5 |
C37—C36—H36B | 109.1 | C75—C79—H79A | 109.5 |
H36A—C36—H36B | 107.8 | C75—C79—H79B | 109.5 |
C36—C37—H37A | 109.5 | H79A—C79—H79B | 109.5 |
C36—C37—H37B | 109.5 | C75—C79—H79C | 109.5 |
H37A—C37—H37B | 109.5 | H79A—C79—H79C | 109.5 |
C36—C37—H37C | 109.5 | H79B—C79—H79C | 109.5 |
H37A—C37—H37C | 109.5 | C82—C81—C86 | 119.7 (5) |
H37B—C37—H37C | 109.5 | C82—C81—H81 | 120.1 |
C33—C38—C39 | 112.2 (2) | C86—C81—H81 | 120.1 |
C33—C38—H38A | 109.2 | C81—C82—C83 | 120.7 (5) |
C39—C38—H38A | 109.2 | C81—C82—H82 | 119.6 |
C33—C38—H38B | 109.2 | C83—C82—H82 | 119.6 |
C39—C38—H38B | 109.2 | C82—C83—C84 | 120.1 (4) |
H38A—C38—H38B | 107.9 | C82—C83—H83 | 120.0 |
C38—C39—H39A | 109.5 | C84—C83—H83 | 120.0 |
C38—C39—H39B | 109.5 | C83—C84—C85 | 119.6 (5) |
H39A—C39—H39B | 109.5 | C83—C84—H84 | 120.2 |
C38—C39—H39C | 109.5 | C85—C84—H84 | 120.2 |
H39A—C39—H39C | 109.5 | C86—C85—C84 | 119.6 (5) |
H39B—C39—H39C | 109.5 | C86—C85—H85 | 120.2 |
C35—C41—N4 | 125.5 (2) | C84—C85—H85 | 120.2 |
C35—C41—C42 | 123.8 (2) | C81—C86—C85 | 120.3 (4) |
N4—C41—C42 | 110.6 (2) | C81—C86—H86 | 119.9 |
C43—C42—C41 | 107.2 (2) | C85—C86—H86 | 119.9 |
C43—C42—C46 | 128.8 (2) | ||
N2—Cu1—N1—C11 | 170.4 (2) | C34—C33—C38—C39 | 79.7 (4) |
N4—Cu1—N1—C11 | −11.7 (2) | C34—C35—C41—N4 | −3.2 (5) |
N2—Cu1—N1—C14 | −9.2 (2) | C34—C35—C41—C42 | 173.1 (3) |
N4—Cu1—N1—C14 | 168.6 (2) | C44—N4—C41—C35 | 175.5 (3) |
N1—Cu1—N2—C24 | −171.2 (2) | Cu1—N4—C41—C35 | −8.2 (4) |
N3—Cu1—N2—C24 | 10.9 (2) | C44—N4—C41—C42 | −1.2 (3) |
N1—Cu1—N2—C21 | 10.3 (2) | Cu1—N4—C41—C42 | 175.14 (18) |
N3—Cu1—N2—C21 | −167.6 (2) | C35—C41—C42—C43 | −175.2 (3) |
N2—Cu1—N3—C31 | −12.4 (2) | N4—C41—C42—C43 | 1.6 (3) |
N4—Cu1—N3—C31 | 169.7 (2) | C35—C41—C42—C46 | 1.6 (4) |
N2—Cu1—N3—C34 | 168.6 (2) | N4—C41—C42—C46 | 178.4 (2) |
N4—Cu1—N3—C34 | −9.2 (2) | C41—C42—C43—C44 | −1.2 (3) |
N1—Cu1—N4—C41 | −166.1 (2) | C46—C42—C43—C44 | −177.9 (3) |
N3—Cu1—N4—C41 | 11.8 (2) | C41—C42—C43—C48 | −179.8 (3) |
N1—Cu1—N4—C44 | 9.3 (2) | C46—C42—C43—C48 | 3.6 (5) |
N3—Cu1—N4—C44 | −172.7 (2) | C41—N4—C44—C45 | 177.7 (2) |
C14—N1—C11—C45 | −177.0 (2) | Cu1—N4—C44—C45 | 1.5 (4) |
Cu1—N1—C11—C45 | 3.3 (4) | C41—N4—C44—C43 | 0.4 (3) |
C14—N1—C11—C12 | −0.4 (3) | Cu1—N4—C44—C43 | −175.71 (18) |
Cu1—N1—C11—C12 | 179.86 (18) | C42—C43—C44—N4 | 0.5 (3) |
N1—C11—C12—C13 | −0.4 (3) | C48—C43—C44—N4 | 179.0 (3) |
C45—C11—C12—C13 | 176.1 (3) | C42—C43—C44—C45 | −176.6 (3) |
N1—C11—C12—C16 | −179.0 (3) | C48—C43—C44—C45 | 1.9 (5) |
C45—C11—C12—C16 | −2.6 (5) | N4—C44—C45—C11 | −15.4 (4) |
C11—C12—C13—C14 | 1.0 (3) | C43—C44—C45—C11 | 161.4 (3) |
C16—C12—C13—C14 | 179.8 (2) | N4—C44—C45—C51 | 164.1 (2) |
C11—C12—C13—C18 | −178.5 (3) | C43—C44—C45—C51 | −19.1 (4) |
C16—C12—C13—C18 | 0.3 (4) | N1—C11—C45—C44 | 12.9 (4) |
C11—N1—C14—C15 | −175.5 (3) | C12—C11—C45—C44 | −163.1 (3) |
Cu1—N1—C14—C15 | 4.2 (4) | N1—C11—C45—C51 | −166.5 (2) |
C11—N1—C14—C13 | 1.0 (3) | C12—C11—C45—C51 | 17.5 (4) |
Cu1—N1—C14—C13 | −179.22 (18) | C43—C42—C46—C47 | 98.5 (4) |
C12—C13—C14—N1 | −1.3 (3) | C41—C42—C46—C47 | −77.6 (3) |
C18—C13—C14—N1 | 178.2 (2) | C42—C43—C48—C49 | −86.1 (3) |
C12—C13—C14—C15 | 175.3 (3) | C44—C43—C48—C49 | 95.7 (4) |
C18—C13—C14—C15 | −5.3 (4) | C58—C53—C54—C55 | −3.4 (4) |
N1—C14—C15—C21 | 4.2 (5) | C52—C53—C54—C55 | 174.5 (3) |
C13—C14—C15—C21 | −171.9 (3) | C53—C54—C55—C56 | 0.5 (4) |
C13—C12—C16—C17 | 91.9 (3) | C54—C55—C56—C57 | 2.3 (4) |
C11—C12—C16—C17 | −89.6 (3) | C54—C55—C56—C61 | −174.8 (2) |
C12—C13—C18—C19 | 96.9 (3) | C55—C56—C57—C58 | −2.0 (4) |
C14—C13—C18—C19 | −82.5 (4) | C61—C56—C57—C58 | 175.1 (3) |
C24—N2—C21—C15 | 175.1 (3) | C56—C57—C58—C53 | −1.0 (4) |
Cu1—N2—C21—C15 | −6.1 (4) | C54—C53—C58—C57 | 3.7 (4) |
C24—N2—C21—C22 | −1.7 (3) | C52—C53—C58—C57 | −174.2 (3) |
Cu1—N2—C21—C22 | 177.09 (18) | C55—C56—C61—C62 | −152.4 (3) |
C14—C15—C21—N2 | −3.2 (5) | C57—C56—C61—C62 | 30.6 (4) |
C14—C15—C21—C22 | 173.1 (3) | C55—C56—C61—C66 | 28.0 (4) |
N2—C21—C22—C23 | 2.8 (3) | C57—C56—C61—C66 | −149.0 (3) |
C15—C21—C22—C23 | −173.9 (3) | C66—C61—C62—C63 | 2.0 (4) |
N2—C21—C22—C26 | −173.5 (2) | C56—C61—C62—C63 | −177.6 (3) |
C15—C21—C22—C26 | 9.8 (4) | C61—C62—C63—C64 | −1.4 (4) |
C21—C22—C23—C24 | −2.6 (3) | C62—C63—C64—C65 | −0.1 (4) |
C26—C22—C23—C24 | 173.6 (3) | C62—C63—C64—O67 | −178.2 (3) |
C21—C22—C23—C28 | 179.8 (3) | C63—C64—C65—C66 | 0.8 (4) |
C26—C22—C23—C28 | −4.0 (5) | O67—C64—C65—C66 | 178.9 (2) |
C21—N2—C24—C25 | 175.5 (3) | C64—C65—C66—C61 | −0.1 (4) |
Cu1—N2—C24—C25 | −3.2 (4) | C62—C61—C66—C65 | −1.3 (4) |
C21—N2—C24—C23 | 0.1 (3) | C56—C61—C66—C65 | 178.3 (3) |
Cu1—N2—C24—C23 | −178.71 (17) | C65—C64—O67—C68 | 78.2 (3) |
C22—C23—C24—N2 | 1.7 (3) | C63—C64—O67—C68 | −103.6 (3) |
C28—C23—C24—N2 | 179.4 (2) | C64—O67—C68—O68 | 6.1 (4) |
C22—C23—C24—C25 | −173.8 (3) | C64—O67—C68—C71 | −174.4 (2) |
C28—C23—C24—C25 | 3.9 (4) | O68—C68—C71—C72 | 177.5 (3) |
N2—C24—C25—C31 | −8.5 (4) | O67—C68—C71—C72 | −2.0 (4) |
C23—C24—C25—C31 | 166.4 (3) | O68—C68—C71—C75 | −2.6 (4) |
C23—C22—C26—C27 | −78.9 (4) | O67—C68—C71—C75 | 178.0 (2) |
C21—C22—C26—C27 | 96.7 (4) | C68—C71—C72—C73 | −179.1 (3) |
C22—C23—C28—C29 | 103.0 (3) | C75—C71—C72—C73 | 0.9 (4) |
C24—C23—C28—C29 | −74.2 (4) | C71—C72—C73—N74 | −0.7 (3) |
C34—N3—C31—C25 | −174.5 (3) | C71—C72—C73—C76 | 115.4 (3) |
Cu1—N3—C31—C25 | 6.4 (4) | C71—C72—C73—C77 | −117.2 (3) |
C34—N3—C31—C32 | 0.2 (3) | C72—C73—N74—O74 | 179.1 (3) |
Cu1—N3—C31—C32 | −178.95 (18) | C76—C73—N74—O74 | 60.4 (4) |
C24—C25—C31—N3 | 6.9 (4) | C77—C73—N74—O74 | −62.1 (4) |
C24—C25—C31—C32 | −167.1 (3) | C72—C73—N74—C75 | 0.2 (3) |
N3—C31—C32—C33 | −1.2 (3) | C76—C73—N74—C75 | −118.5 (3) |
C25—C31—C32—C33 | 173.4 (3) | C77—C73—N74—C75 | 119.0 (3) |
N3—C31—C32—C36 | −178.4 (3) | O74—N74—C75—C71 | −178.6 (3) |
C25—C31—C32—C36 | −3.8 (4) | C73—N74—C75—C71 | 0.3 (3) |
C31—C32—C33—C34 | 1.7 (3) | O74—N74—C75—C78 | −59.5 (4) |
C36—C32—C33—C34 | 178.9 (3) | C73—N74—C75—C78 | 119.4 (3) |
C31—C32—C33—C38 | 177.0 (3) | O74—N74—C75—C79 | 62.8 (4) |
C36—C32—C33—C38 | −5.9 (5) | C73—N74—C75—C79 | −118.2 (3) |
C31—N3—C34—C35 | −176.8 (3) | C72—C71—C75—N74 | −0.7 (3) |
Cu1—N3—C34—C35 | 2.3 (4) | C68—C71—C75—N74 | 179.3 (2) |
C31—N3—C34—C33 | 0.9 (3) | C72—C71—C75—C78 | −116.8 (3) |
Cu1—N3—C34—C33 | −179.93 (18) | C68—C71—C75—C78 | 63.2 (4) |
C32—C33—C34—C35 | 176.0 (3) | C72—C71—C75—C79 | 114.9 (3) |
C38—C33—C34—C35 | 0.5 (5) | C68—C71—C75—C79 | −65.0 (4) |
C32—C33—C34—N3 | −1.7 (3) | C86—C81—C82—C83 | −1.0 (7) |
C38—C33—C34—N3 | −177.2 (3) | C81—C82—C83—C84 | 1.0 (6) |
N3—C34—C35—C41 | 6.4 (5) | C82—C83—C84—C85 | −0.1 (6) |
C33—C34—C35—C41 | −171.0 (3) | C83—C84—C85—C86 | −1.0 (6) |
C33—C32—C36—C37 | −82.6 (4) | C82—C81—C86—C85 | 0.0 (7) |
C31—C32—C36—C37 | 94.0 (3) | C84—C85—C86—C81 | 1.0 (6) |
C32—C33—C38—C39 | −94.8 (4) |