Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618001006/lf3063sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229618001006/lf3063Isup2.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2053229618001006/lf3063sup3.pdf |
CCDC reference: 1566532
Data collection: SMART (Bruker, 2008); cell refinement: SMART (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXTL (Bruker, 2008); program(s) used to refine structure: SHELXL2016 (Sheldrick, 2015); molecular graphics: SHELXTL (Bruker, 2008); software used to prepare material for publication: SHELXTL (Bruker, 2008).
[Cd5(C14H14O5)4(NO3)2(C18H12N2S2)5(H2O)2]·2C3H7NO | Z = 1 |
Mr = 3495.28 | F(000) = 1680 |
Triclinic, P1 | Dx = 1.322 Mg m−3 |
a = 14.444 (4) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 17.342 (4) Å | Cell parameters from 2732 reflections |
c = 19.351 (5) Å | θ = 2.3–19.0° |
α = 68.318 (4)° | µ = 0.81 mm−1 |
β = 70.484 (3)° | T = 293 K |
γ = 75.994 (3)° | Block, yellow |
V = 4206.4 (19) Å3 | 0.26 × 0.20 × 0.16 mm |
Bruker SMART CCD area detector diffractometer | 10500 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.046 |
phi and ω scans | θmax = 26.0°, θmin = 1.2° |
Absorption correction: multi-scan (SADABS; Bruker, 2008) | h = −17→16 |
Tmin = 0.82, Tmax = 0.88 | k = −21→12 |
25017 measured reflections | l = −23→23 |
16444 independent reflections |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.044 | H-atom parameters constrained |
wR(F2) = 0.100 | w = 1/[σ2(Fo2) + (0.04P)2 + 0.88P] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max = 0.001 |
16444 reflections | Δρmax = 0.89 e Å−3 |
883 parameters | Δρmin = −0.45 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. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.1727 (3) | 0.3099 (3) | 0.5878 (3) | 0.0696 (12) | |
H1 | 0.118577 | 0.298747 | 0.631010 | 0.084* | |
C2 | 0.2410 (3) | 0.2423 (2) | 0.5720 (2) | 0.0634 (11) | |
H2 | 0.232975 | 0.187933 | 0.604590 | 0.076* | |
C3 | 0.3229 (3) | 0.2576 (2) | 0.5055 (2) | 0.0577 (10) | |
C4 | 0.3343 (3) | 0.3433 (3) | 0.4625 (2) | 0.0591 (10) | |
H4 | 0.388911 | 0.357331 | 0.420226 | 0.071* | |
C5 | 0.2625 (3) | 0.4050 (2) | 0.4851 (2) | 0.0565 (10) | |
H5 | 0.272296 | 0.460325 | 0.457156 | 0.068* | |
C6 | 0.3967 (3) | 0.1882 (2) | 0.4854 (2) | 0.0558 (10) | |
C7 | 0.4834 (3) | 0.1887 (3) | 0.4297 (2) | 0.0664 (11) | |
H7 | 0.506970 | 0.237340 | 0.393229 | 0.080* | |
C8 | 0.5342 (3) | 0.1079 (3) | 0.4328 (3) | 0.0641 (11) | |
H8 | 0.595358 | 0.097585 | 0.399003 | 0.077* | |
C9 | 0.4855 (3) | 0.0470 (2) | 0.4895 (2) | 0.0577 (10) | |
C10 | 0.1166 (3) | 0.6133 (2) | 0.4425 (2) | 0.0504 (9) | |
C11 | 0.1633 (3) | 0.6769 (2) | 0.3698 (2) | 0.0535 (9) | |
C12 | 0.1345 (3) | 0.6988 (2) | 0.3033 (2) | 0.0526 (9) | |
H12 | 0.083414 | 0.675028 | 0.303188 | 0.063* | |
C13 | 0.1812 (3) | 0.7559 (2) | 0.2374 (2) | 0.0591 (10) | |
H13 | 0.162901 | 0.768936 | 0.192168 | 0.071* | |
C14 | 0.2548 (3) | 0.7942 (3) | 0.2368 (2) | 0.0611 (10) | |
C15 | 0.2865 (3) | 0.7740 (3) | 0.3035 (2) | 0.0719 (12) | |
H15 | 0.337840 | 0.798250 | 0.302719 | 0.086* | |
C16 | 0.2378 (3) | 0.7155 (2) | 0.3719 (2) | 0.0632 (11) | |
H16 | 0.254478 | 0.702616 | 0.417753 | 0.076* | |
C17 | 0.3946 (3) | 0.8657 (3) | 0.1505 (2) | 0.0656 (11) | |
C18 | 0.4150 (3) | 0.9443 (3) | 0.1182 (3) | 0.0753 (13) | |
H18 | 0.363829 | 0.988223 | 0.110809 | 0.090* | |
C19 | 0.5159 (3) | 0.9622 (3) | 0.0943 (2) | 0.0634 (11) | |
H19 | 0.530564 | 1.016892 | 0.074069 | 0.076* | |
C20 | 0.5884 (3) | 0.8952 (3) | 0.1030 (2) | 0.0566 (10) | |
C21 | 0.5692 (3) | 0.8113 (3) | 0.1327 (2) | 0.0689 (11) | |
H21 | 0.620438 | 0.766832 | 0.135572 | 0.083* | |
C22 | 0.4698 (3) | 0.7978 (3) | 0.1576 (2) | 0.0698 (12) | |
H22 | 0.454011 | 0.743422 | 0.178867 | 0.084* | |
C23 | 0.6940 (3) | 0.9138 (3) | 0.0800 (2) | 0.0540 (9) | |
C24 | 0.9136 (3) | 1.1541 (3) | −0.0318 (2) | 0.0534 (10) | |
C25 | 0.82258 (16) | 1.21773 (15) | −0.03382 (16) | 0.0614 (10) | |
C26 | 0.73042 (19) | 1.19288 (14) | −0.01539 (15) | 0.0637 (11) | |
H26 | 0.724458 | 1.136281 | 0.000704 | 0.076* | |
C27 | 0.64717 (15) | 1.25261 (19) | −0.02100 (16) | 0.0716 (12) | |
H27 | 0.585507 | 1.235983 | −0.008671 | 0.086* | |
C28 | 0.65608 (18) | 1.33721 (17) | −0.04506 (17) | 0.0734 (12) | |
C29 | 0.7482 (2) | 1.36206 (13) | −0.06349 (17) | 0.0832 (14) | |
H29 | 0.754207 | 1.418661 | −0.079582 | 0.100* | |
C30 | 0.83150 (17) | 1.30233 (17) | −0.05787 (17) | 0.0715 (12) | |
H30 | 0.893160 | 1.318960 | −0.070208 | 0.086* | |
C31 | 0.5597 (2) | 1.42883 (18) | −0.12382 (13) | 0.0747 (12) | |
C32 | 0.62026 (16) | 1.40739 (16) | −0.18867 (16) | 0.0739 (13) | |
H32 | 0.680026 | 1.372556 | −0.186502 | 0.089* | |
C33 | 0.59151 (18) | 1.43801 (17) | −0.25675 (13) | 0.0602 (10) | |
H33 | 0.632035 | 1.423670 | −0.300137 | 0.072* | |
C34 | 0.5022 (2) | 1.49008 (17) | −0.25999 (13) | 0.0697 (11) | |
C35 | 0.44161 (17) | 1.51152 (18) | −0.19514 (17) | 0.0887 (15) | |
H35 | 0.381851 | 1.546351 | −0.197306 | 0.106* | |
C36 | 0.4704 (2) | 1.4809 (2) | −0.12706 (14) | 0.0859 (15) | |
H36 | 0.429840 | 1.495238 | −0.083669 | 0.103* | |
C37 | 0.4693 (3) | 1.5184 (3) | −0.3331 (3) | 0.0730 (12) | |
C38 | 0.9252 (3) | 0.8780 (3) | 0.2057 (2) | 0.0612 (10) | |
H38 | 0.950666 | 0.828563 | 0.193531 | 0.073* | |
C39 | 0.9266 (3) | 0.8844 (3) | 0.2767 (2) | 0.0637 (11) | |
H39 | 0.954448 | 0.838880 | 0.311144 | 0.076* | |
C40 | 0.8866 (3) | 0.9578 (3) | 0.2948 (2) | 0.0595 (10) | |
C41 | 0.8457 (3) | 1.0255 (3) | 0.2416 (2) | 0.0640 (11) | |
H41 | 0.815691 | 1.074930 | 0.252907 | 0.077* | |
C42 | 0.8511 (3) | 1.0172 (3) | 0.1727 (2) | 0.0643 (11) | |
H42 | 0.829255 | 1.063690 | 0.135621 | 0.077* | |
C43 | 0.8784 (3) | 0.9700 (3) | 0.3677 (2) | 0.0708 (12) | |
C44 | 0.8384 (3) | 1.0328 (4) | 0.3950 (3) | 0.0944 (18) | |
H44 | 0.806933 | 1.081054 | 0.365788 | 0.113* | |
C45 | 0.8424 (3) | 1.0279 (3) | 0.4650 (3) | 0.0825 (14) | |
H45 | 0.816746 | 1.070089 | 0.487801 | 0.099* | |
C46 | 0.8919 (3) | 0.9483 (3) | 0.4985 (2) | 0.0656 (11) | |
C47 | 0.9027 (3) | 0.9237 (3) | 0.5745 (3) | 0.0731 (12) | |
C48 | 0.9520 (4) | 0.8460 (4) | 0.6073 (3) | 0.0928 (16) | |
H48 | 0.979215 | 0.804554 | 0.583698 | 0.111* | |
C49 | 0.9550 (4) | 0.8391 (4) | 0.6805 (3) | 0.105 (2) | |
H49 | 0.985244 | 0.790340 | 0.710139 | 0.126* | |
C50 | 0.9136 (4) | 0.9034 (4) | 0.7074 (3) | 0.0857 (15) | |
C51 | 0.8682 (3) | 0.9946 (3) | 0.8652 (2) | 0.0665 (11) | |
H51 | 0.839657 | 1.043085 | 0.878483 | 0.080* | |
C52 | 0.8706 (3) | 0.9916 (3) | 0.7929 (3) | 0.0766 (13) | |
H52 | 0.848582 | 1.038196 | 0.755936 | 0.092* | |
C53 | 0.9053 (4) | 0.9202 (4) | 0.7809 (2) | 0.0764 (13) | |
C54 | 0.9473 (3) | 0.8462 (3) | 0.8319 (3) | 0.0808 (13) | |
H54 | 0.972567 | 0.796852 | 0.819561 | 0.097* | |
C55 | 0.9476 (3) | 0.8538 (3) | 0.9013 (2) | 0.0740 (12) | |
H55 | 0.974855 | 0.809518 | 0.936986 | 0.089* | |
C56 | −0.4515 (3) | 1.3024 (3) | 0.5397 (3) | 0.0663 (11) | |
H56 | −0.402906 | 1.321037 | 0.493939 | 0.080* | |
C57 | −0.4524 (3) | 1.2153 (3) | 0.5784 (2) | 0.0637 (11) | |
H57 | −0.405351 | 1.176418 | 0.558198 | 0.076* | |
C58 | −0.5287 (3) | 1.1878 (2) | 0.6507 (2) | 0.0567 (10) | |
C59 | −0.6005 (3) | 1.2514 (3) | 0.6773 (2) | 0.0648 (11) | |
H59 | −0.652375 | 1.236707 | 0.721604 | 0.078* | |
C60 | −0.5916 (3) | 1.3337 (3) | 0.6367 (3) | 0.0664 (11) | |
H60 | −0.635715 | 1.374213 | 0.656392 | 0.080* | |
C61 | −0.5349 (3) | 1.0981 (3) | 0.6912 (2) | 0.0592 (10) | |
C62 | −0.6107 (3) | 1.0584 (3) | 0.7484 (2) | 0.0619 (10) | |
H62 | −0.670767 | 1.086819 | 0.769347 | 0.074* | |
C63 | −0.5885 (3) | 0.9698 (3) | 0.7725 (2) | 0.0652 (11) | |
H63 | −0.631771 | 0.934181 | 0.811143 | 0.078* | |
C64 | −0.4960 (3) | 0.9425 (2) | 0.7323 (2) | 0.0597 (10) | |
C65 | −0.4517 (3) | 0.8569 (3) | 0.7389 (2) | 0.0623 (11) | |
C66 | −0.4898 (3) | 0.7810 (3) | 0.7799 (3) | 0.0808 (14) | |
H66 | −0.554229 | 0.778628 | 0.811832 | 0.097* | |
C67 | −0.4255 (3) | 0.7083 (3) | 0.7702 (3) | 0.0907 (16) | |
H67 | −0.440732 | 0.654072 | 0.796551 | 0.109* | |
C68 | −0.3374 (3) | 0.7282 (2) | 0.7170 (2) | 0.0622 (11) | |
C69 | −0.1617 (3) | 0.5381 (3) | 0.6923 (2) | 0.0747 (13) | |
H69 | −0.156947 | 0.480417 | 0.716234 | 0.090* | |
C70 | −0.2443 (3) | 0.5865 (3) | 0.7239 (2) | 0.0717 (12) | |
H70 | −0.292896 | 0.561861 | 0.767201 | 0.086* | |
C71 | −0.2529 (3) | 0.6735 (2) | 0.6892 (2) | 0.0587 (10) | |
C72 | −0.1797 (3) | 0.7056 (3) | 0.6217 (3) | 0.0694 (12) | |
H72 | −0.184067 | 0.762845 | 0.595621 | 0.083* | |
C73 | −0.0969 (3) | 0.6488 (3) | 0.5930 (3) | 0.0709 (12) | |
H73 | −0.048969 | 0.669839 | 0.547566 | 0.085* | |
Cd1 | 0.05591 (2) | 0.48612 (2) | 0.58585 (2) | 0.05433 (9) | |
Cd2 | 0.88700 (2) | 0.93566 (2) | 0.03844 (2) | 0.05301 (9) | |
Cd3 | 0.500000 | 1.500000 | −0.500000 | 0.06296 (13) | |
N1 | 0.1804 (2) | 0.39163 (19) | 0.54364 (19) | 0.0601 (8) | |
N2 | 0.8857 (2) | 0.9463 (2) | 0.15616 (17) | 0.0543 (8) | |
N3 | 0.9069 (2) | 0.9279 (2) | 0.91515 (18) | 0.0613 (9) | |
N4 | −0.5217 (2) | 1.3592 (2) | 0.5692 (2) | 0.0645 (9) | |
N5 | −0.0885 (2) | 0.5668 (2) | 0.6307 (2) | 0.0644 (9) | |
N6 | 0.0909 (3) | 0.4257 (3) | 0.7277 (2) | 0.0854 (12) | |
O1 | 0.0487 (2) | 0.57931 (16) | 0.44411 (15) | 0.0646 (7) | |
O2 | 0.14331 (19) | 0.59383 (16) | 0.50247 (16) | 0.0629 (7) | |
O3 | 0.2961 (2) | 0.85451 (19) | 0.16965 (17) | 0.0842 (10) | |
O4 | 0.71609 (19) | 0.98527 (18) | 0.04817 (16) | 0.0643 (7) | |
O5 | 0.7569 (2) | 0.84938 (18) | 0.09609 (15) | 0.0665 (7) | |
O6 | 0.90929 (19) | 1.07790 (18) | −0.01456 (15) | 0.0633 (7) | |
O7 | 0.9947 (2) | 1.17968 (17) | −0.05139 (16) | 0.0663 (7) | |
O8 | 0.5755 (2) | 1.3992 (2) | −0.05403 (18) | 0.0913 (10) | |
O9 | 0.3839 (3) | 1.5599 (2) | −0.3362 (2) | 0.1087 (12) | |
O10 | 0.5294 (2) | 1.50238 (17) | −0.39162 (17) | 0.0674 (7) | |
O11 | 0.0342 (2) | 0.39058 (18) | 0.71479 (17) | 0.0713 (8) | |
O12 | 0.1250 (2) | 0.4899 (2) | 0.67895 (17) | 0.0788 (9) | |
O13 | 0.1019 (3) | 0.4039 (2) | 0.7981 (2) | 0.1005 (11) | |
O1W | 0.3304 (2) | 1.54442 (17) | −0.44745 (17) | 0.0749 (8) | |
H1X | 0.299624 | 1.558041 | −0.481712 | 0.090* | |
H1Y | 0.303614 | 1.503741 | −0.411342 | 0.090* | |
S1 | 0.37485 (7) | 0.08554 (6) | 0.54143 (6) | 0.0606 (3) | |
S2 | 0.92693 (9) | 0.89127 (8) | 0.43688 (6) | 0.0733 (3) | |
S3 | 0.86383 (9) | 0.97931 (8) | 0.63851 (6) | 0.0793 (3) | |
S4 | −0.43655 (8) | 1.02507 (7) | 0.66562 (6) | 0.0641 (3) | |
S5 | −0.33477 (7) | 0.83594 (6) | 0.68149 (6) | 0.0609 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.060 (3) | 0.065 (3) | 0.077 (3) | −0.013 (2) | −0.008 (2) | −0.021 (2) |
C2 | 0.051 (2) | 0.051 (3) | 0.074 (3) | −0.0034 (19) | −0.010 (2) | −0.012 (2) |
C3 | 0.048 (2) | 0.054 (3) | 0.073 (3) | −0.0007 (18) | −0.022 (2) | −0.021 (2) |
C4 | 0.048 (2) | 0.070 (3) | 0.058 (2) | −0.015 (2) | −0.0087 (19) | −0.020 (2) |
C5 | 0.051 (2) | 0.059 (3) | 0.056 (2) | −0.0117 (19) | −0.011 (2) | −0.0150 (19) |
C6 | 0.047 (2) | 0.058 (3) | 0.070 (3) | −0.0090 (18) | −0.019 (2) | −0.025 (2) |
C7 | 0.057 (3) | 0.073 (3) | 0.063 (3) | −0.011 (2) | −0.010 (2) | −0.018 (2) |
C8 | 0.055 (2) | 0.059 (3) | 0.076 (3) | 0.001 (2) | −0.016 (2) | −0.027 (2) |
C9 | 0.053 (2) | 0.063 (2) | 0.059 (3) | −0.010 (2) | −0.016 (2) | −0.020 (2) |
C10 | 0.044 (2) | 0.053 (2) | 0.055 (2) | −0.0109 (17) | −0.0058 (18) | −0.0217 (19) |
C11 | 0.039 (2) | 0.055 (2) | 0.058 (2) | −0.0110 (17) | −0.0046 (18) | −0.0134 (19) |
C12 | 0.041 (2) | 0.065 (3) | 0.053 (2) | −0.0146 (18) | −0.0158 (18) | −0.0127 (19) |
C13 | 0.049 (2) | 0.078 (3) | 0.053 (2) | −0.015 (2) | −0.0221 (19) | −0.013 (2) |
C14 | 0.055 (2) | 0.070 (3) | 0.055 (2) | −0.023 (2) | −0.024 (2) | 0.001 (2) |
C15 | 0.062 (3) | 0.083 (3) | 0.073 (3) | −0.036 (2) | −0.025 (2) | −0.005 (2) |
C16 | 0.062 (3) | 0.068 (3) | 0.068 (3) | −0.022 (2) | −0.031 (2) | −0.011 (2) |
C17 | 0.053 (3) | 0.075 (3) | 0.060 (3) | −0.028 (2) | −0.016 (2) | 0.001 (2) |
C18 | 0.054 (3) | 0.091 (3) | 0.075 (3) | −0.025 (2) | −0.025 (2) | −0.003 (3) |
C19 | 0.051 (2) | 0.070 (3) | 0.058 (3) | −0.019 (2) | −0.011 (2) | −0.005 (2) |
C20 | 0.051 (2) | 0.064 (3) | 0.056 (2) | −0.023 (2) | −0.0177 (19) | −0.009 (2) |
C21 | 0.055 (3) | 0.076 (3) | 0.072 (3) | −0.019 (2) | −0.021 (2) | −0.009 (2) |
C22 | 0.061 (3) | 0.067 (3) | 0.075 (3) | −0.020 (2) | −0.021 (2) | −0.005 (2) |
C23 | 0.052 (2) | 0.067 (3) | 0.051 (2) | −0.013 (2) | −0.0195 (19) | −0.020 (2) |
C24 | 0.058 (3) | 0.068 (3) | 0.033 (2) | −0.015 (2) | −0.0192 (18) | −0.0037 (18) |
C25 | 0.056 (2) | 0.067 (3) | 0.055 (2) | −0.002 (2) | −0.018 (2) | −0.013 (2) |
C26 | 0.056 (3) | 0.073 (3) | 0.055 (2) | −0.010 (2) | −0.018 (2) | −0.008 (2) |
C27 | 0.051 (2) | 0.093 (4) | 0.062 (3) | −0.013 (2) | −0.015 (2) | −0.012 (2) |
C28 | 0.067 (3) | 0.068 (3) | 0.068 (3) | 0.017 (2) | −0.019 (2) | −0.018 (2) |
C29 | 0.078 (3) | 0.068 (3) | 0.083 (3) | 0.012 (3) | −0.024 (3) | −0.012 (2) |
C30 | 0.070 (3) | 0.060 (3) | 0.084 (3) | −0.013 (2) | −0.025 (2) | −0.016 (2) |
C31 | 0.081 (3) | 0.073 (3) | 0.062 (3) | −0.014 (2) | −0.025 (3) | −0.005 (2) |
C32 | 0.060 (3) | 0.075 (3) | 0.065 (3) | 0.023 (2) | −0.018 (2) | −0.016 (2) |
C33 | 0.049 (2) | 0.065 (3) | 0.066 (3) | −0.0108 (19) | −0.011 (2) | −0.023 (2) |
C34 | 0.069 (3) | 0.065 (3) | 0.076 (3) | −0.004 (2) | −0.029 (2) | −0.017 (2) |
C35 | 0.068 (3) | 0.098 (4) | 0.088 (4) | 0.033 (3) | −0.029 (3) | −0.036 (3) |
C36 | 0.073 (3) | 0.102 (4) | 0.074 (3) | 0.029 (3) | −0.027 (3) | −0.037 (3) |
C37 | 0.068 (3) | 0.071 (3) | 0.081 (3) | 0.011 (2) | −0.031 (3) | −0.028 (3) |
C38 | 0.063 (3) | 0.072 (3) | 0.049 (2) | −0.015 (2) | −0.018 (2) | −0.015 (2) |
C39 | 0.063 (3) | 0.074 (3) | 0.051 (2) | −0.017 (2) | −0.022 (2) | −0.005 (2) |
C40 | 0.058 (2) | 0.078 (3) | 0.049 (2) | −0.025 (2) | −0.0141 (19) | −0.018 (2) |
C41 | 0.062 (3) | 0.085 (3) | 0.052 (2) | −0.017 (2) | −0.009 (2) | −0.031 (2) |
C42 | 0.065 (3) | 0.073 (3) | 0.052 (2) | −0.009 (2) | −0.016 (2) | −0.017 (2) |
C43 | 0.069 (3) | 0.100 (4) | 0.052 (3) | −0.041 (2) | −0.015 (2) | −0.016 (2) |
C44 | 0.083 (3) | 0.156 (5) | 0.073 (3) | −0.057 (3) | 0.025 (3) | −0.084 (3) |
C45 | 0.080 (3) | 0.108 (4) | 0.064 (3) | −0.018 (3) | −0.020 (3) | −0.028 (3) |
C46 | 0.075 (3) | 0.086 (3) | 0.046 (2) | −0.037 (2) | −0.017 (2) | −0.016 (2) |
C47 | 0.077 (3) | 0.092 (4) | 0.062 (3) | −0.022 (3) | −0.029 (2) | −0.022 (2) |
C48 | 0.097 (4) | 0.126 (5) | 0.069 (3) | −0.014 (3) | −0.035 (3) | −0.036 (3) |
C49 | 0.090 (4) | 0.171 (6) | 0.099 (4) | −0.061 (4) | −0.003 (3) | −0.084 (4) |
C50 | 0.087 (3) | 0.133 (5) | 0.062 (3) | −0.056 (3) | −0.020 (3) | −0.033 (3) |
C51 | 0.069 (3) | 0.083 (3) | 0.051 (3) | −0.016 (2) | −0.022 (2) | −0.016 (2) |
C52 | 0.076 (3) | 0.098 (4) | 0.062 (3) | −0.021 (3) | −0.026 (2) | −0.019 (3) |
C53 | 0.079 (3) | 0.109 (4) | 0.051 (3) | −0.047 (3) | −0.017 (2) | −0.014 (3) |
C54 | 0.078 (3) | 0.099 (4) | 0.075 (3) | −0.027 (3) | −0.010 (3) | −0.039 (3) |
C55 | 0.086 (3) | 0.081 (3) | 0.063 (3) | 0.010 (3) | −0.034 (2) | −0.033 (2) |
C56 | 0.059 (3) | 0.061 (3) | 0.083 (3) | 0.006 (2) | −0.027 (2) | −0.030 (2) |
C57 | 0.058 (3) | 0.070 (3) | 0.072 (3) | −0.009 (2) | −0.021 (2) | −0.029 (2) |
C58 | 0.056 (2) | 0.064 (3) | 0.060 (3) | −0.007 (2) | −0.024 (2) | −0.024 (2) |
C59 | 0.056 (2) | 0.056 (3) | 0.073 (3) | 0.006 (2) | −0.015 (2) | −0.019 (2) |
C60 | 0.055 (3) | 0.064 (3) | 0.081 (3) | −0.003 (2) | −0.024 (2) | −0.022 (2) |
C61 | 0.062 (3) | 0.060 (3) | 0.054 (2) | 0.011 (2) | −0.022 (2) | −0.023 (2) |
C62 | 0.059 (3) | 0.069 (3) | 0.058 (3) | −0.007 (2) | −0.012 (2) | −0.025 (2) |
C63 | 0.060 (3) | 0.067 (3) | 0.066 (3) | −0.014 (2) | −0.012 (2) | −0.020 (2) |
C64 | 0.058 (3) | 0.057 (3) | 0.064 (3) | −0.007 (2) | −0.013 (2) | −0.023 (2) |
C65 | 0.052 (2) | 0.062 (3) | 0.068 (3) | −0.011 (2) | −0.007 (2) | −0.021 (2) |
C66 | 0.064 (3) | 0.072 (3) | 0.081 (3) | −0.018 (2) | 0.007 (2) | −0.014 (2) |
C67 | 0.069 (3) | 0.057 (3) | 0.101 (4) | 0.007 (2) | 0.017 (3) | −0.020 (3) |
C68 | 0.059 (3) | 0.055 (3) | 0.067 (3) | 0.001 (2) | −0.014 (2) | −0.020 (2) |
C69 | 0.072 (3) | 0.062 (3) | 0.060 (3) | −0.015 (2) | 0.017 (2) | −0.014 (2) |
C70 | 0.069 (3) | 0.064 (3) | 0.063 (3) | −0.006 (2) | −0.003 (2) | −0.015 (2) |
C71 | 0.052 (2) | 0.058 (3) | 0.063 (3) | −0.0159 (19) | −0.005 (2) | −0.019 (2) |
C72 | 0.058 (3) | 0.059 (3) | 0.081 (3) | −0.011 (2) | −0.009 (2) | −0.016 (2) |
C73 | 0.064 (3) | 0.063 (3) | 0.072 (3) | −0.014 (2) | 0.000 (2) | −0.019 (2) |
Cd1 | 0.04828 (17) | 0.05492 (19) | 0.05647 (18) | −0.00917 (13) | −0.01139 (13) | −0.01500 (14) |
Cd2 | 0.04654 (16) | 0.0747 (2) | 0.04245 (16) | −0.01533 (13) | −0.01361 (12) | −0.01781 (14) |
Cd3 | 0.0550 (3) | 0.0588 (3) | 0.0784 (3) | −0.0083 (2) | −0.0264 (2) | −0.0176 (2) |
N1 | 0.053 (2) | 0.048 (2) | 0.075 (2) | −0.0108 (15) | −0.0144 (18) | −0.0133 (17) |
N2 | 0.0489 (18) | 0.073 (2) | 0.0479 (18) | −0.0144 (16) | −0.0188 (15) | −0.0175 (17) |
N3 | 0.058 (2) | 0.080 (3) | 0.050 (2) | −0.0182 (18) | −0.0147 (16) | −0.0205 (18) |
N4 | 0.059 (2) | 0.068 (2) | 0.067 (2) | −0.0083 (18) | −0.0242 (19) | −0.0170 (18) |
N5 | 0.062 (2) | 0.065 (2) | 0.061 (2) | −0.0157 (17) | −0.0079 (18) | −0.0179 (18) |
N6 | 0.093 (3) | 0.103 (3) | 0.063 (3) | −0.026 (3) | −0.029 (2) | −0.015 (2) |
O1 | 0.0607 (17) | 0.0610 (18) | 0.0709 (19) | −0.0137 (14) | −0.0149 (14) | −0.0188 (14) |
O2 | 0.0618 (17) | 0.0597 (17) | 0.0572 (17) | −0.0142 (13) | −0.0092 (14) | −0.0098 (14) |
O3 | 0.0599 (18) | 0.098 (2) | 0.068 (2) | −0.0305 (16) | −0.0289 (15) | 0.0258 (17) |
O4 | 0.0528 (16) | 0.072 (2) | 0.0687 (18) | −0.0199 (14) | −0.0129 (14) | −0.0186 (15) |
O5 | 0.0551 (17) | 0.078 (2) | 0.0645 (18) | −0.0235 (15) | −0.0152 (14) | −0.0125 (15) |
O6 | 0.0540 (16) | 0.069 (2) | 0.0574 (17) | −0.0137 (14) | −0.0074 (13) | −0.0128 (14) |
O7 | 0.0568 (17) | 0.0748 (19) | 0.0696 (19) | −0.0111 (14) | −0.0204 (14) | −0.0210 (15) |
O8 | 0.079 (2) | 0.105 (3) | 0.078 (2) | 0.0255 (19) | −0.0324 (18) | −0.0293 (19) |
O9 | 0.087 (2) | 0.132 (3) | 0.099 (3) | 0.038 (2) | −0.042 (2) | −0.046 (2) |
O10 | 0.0612 (17) | 0.0731 (19) | 0.0719 (19) | −0.0198 (14) | −0.0202 (15) | −0.0188 (16) |
O11 | 0.0649 (18) | 0.073 (2) | 0.078 (2) | −0.0173 (15) | −0.0238 (16) | −0.0175 (16) |
O12 | 0.082 (2) | 0.092 (2) | 0.064 (2) | −0.0370 (18) | −0.0268 (17) | −0.0041 (17) |
O13 | 0.097 (3) | 0.113 (3) | 0.098 (3) | −0.033 (2) | −0.019 (2) | −0.034 (2) |
O1W | 0.0625 (18) | 0.073 (2) | 0.091 (2) | −0.0073 (14) | −0.0319 (16) | −0.0185 (16) |
S1 | 0.0528 (6) | 0.0564 (6) | 0.0700 (7) | −0.0063 (5) | −0.0139 (5) | −0.0205 (5) |
S2 | 0.0842 (8) | 0.0907 (9) | 0.0560 (7) | −0.0274 (6) | −0.0218 (6) | −0.0230 (6) |
S3 | 0.0816 (8) | 0.1113 (10) | 0.0554 (7) | −0.0332 (7) | −0.0209 (6) | −0.0233 (6) |
S4 | 0.0538 (6) | 0.0595 (7) | 0.0708 (7) | −0.0062 (5) | −0.0089 (5) | −0.0195 (5) |
S5 | 0.0545 (6) | 0.0565 (6) | 0.0671 (7) | −0.0113 (5) | −0.0082 (5) | −0.0193 (5) |
C1—N1 | 1.366 (5) | C43—C44 | 1.309 (6) |
C1—C2 | 1.396 (5) | C43—S2 | 1.721 (5) |
C1—H1 | 0.9300 | C44—C45 | 1.347 (6) |
C2—C3 | 1.417 (5) | C44—H44 | 0.9300 |
C2—H2 | 0.9300 | C45—C46 | 1.417 (6) |
C3—C4 | 1.428 (5) | C45—H45 | 0.9300 |
C3—C6 | 1.478 (5) | C46—C47 | 1.422 (6) |
C4—C5 | 1.384 (5) | C46—S2 | 1.699 (4) |
C4—H4 | 0.9300 | C47—C48 | 1.391 (6) |
C5—N1 | 1.337 (4) | C47—S3 | 1.714 (5) |
C5—H5 | 0.9300 | C48—C49 | 1.391 (6) |
C6—C7 | 1.351 (5) | C48—H48 | 0.9300 |
C6—S1 | 1.749 (4) | C49—C50 | 1.331 (7) |
C7—C8 | 1.406 (5) | C49—H49 | 0.9300 |
C7—H7 | 0.9300 | C50—C53 | 1.516 (6) |
C8—C9 | 1.341 (5) | C50—S3 | 1.706 (5) |
C8—H8 | 0.9300 | C51—N3 | 1.344 (5) |
C9—C9i | 1.515 (8) | C51—C52 | 1.408 (6) |
C9—S1 | 1.707 (4) | C51—H51 | 0.9300 |
C10—O1 | 1.247 (4) | C52—C53 | 1.294 (6) |
C10—O2 | 1.248 (4) | C52—H52 | 0.9300 |
C10—C11 | 1.493 (5) | C53—C54 | 1.441 (7) |
C11—C12 | 1.375 (5) | C54—C55 | 1.398 (6) |
C11—C16 | 1.416 (5) | C54—H54 | 0.9300 |
C12—C13 | 1.370 (5) | C55—N3 | 1.360 (5) |
C12—H12 | 0.9300 | C55—H55 | 0.9300 |
C13—C14 | 1.379 (5) | C56—N4 | 1.367 (5) |
C13—H13 | 0.9300 | C56—C57 | 1.418 (6) |
C14—O3 | 1.385 (4) | C56—H56 | 0.9300 |
C14—C15 | 1.409 (5) | C57—C58 | 1.459 (5) |
C15—C16 | 1.417 (5) | C57—H57 | 0.9300 |
C15—H15 | 0.9300 | C58—C59 | 1.437 (5) |
C16—H16 | 0.9300 | C58—C61 | 1.471 (5) |
C17—C18 | 1.333 (6) | C59—C60 | 1.364 (5) |
C17—O3 | 1.388 (4) | C59—H59 | 0.9300 |
C17—C22 | 1.396 (6) | C60—N4 | 1.351 (5) |
C18—C19 | 1.448 (5) | C60—H60 | 0.9300 |
C18—H18 | 0.9300 | C61—C62 | 1.375 (5) |
C19—C20 | 1.363 (5) | C61—S4 | 1.729 (4) |
C19—H19 | 0.9300 | C62—C63 | 1.418 (5) |
C20—C21 | 1.413 (5) | C62—H62 | 0.9300 |
C20—C23 | 1.519 (5) | C63—C64 | 1.373 (5) |
C21—C22 | 1.402 (5) | C63—H63 | 0.9300 |
C21—H21 | 0.9300 | C64—C65 | 1.444 (5) |
C22—H22 | 0.9300 | C64—S4 | 1.715 (4) |
C23—O4 | 1.229 (4) | C65—C66 | 1.398 (6) |
C23—O5 | 1.270 (4) | C65—S5 | 1.722 (4) |
C23—Cd2 | 2.711 (4) | C66—C67 | 1.406 (6) |
C24—O7 | 1.241 (4) | C66—H66 | 0.9300 |
C24—O6 | 1.250 (4) | C67—C68 | 1.369 (6) |
C24—C25 | 1.500 (4) | C67—H67 | 0.9300 |
C25—C26 | 1.3900 | C68—C71 | 1.434 (5) |
C25—C30 | 1.3900 | C68—S5 | 1.741 (4) |
C26—C27 | 1.3900 | C69—N5 | 1.327 (5) |
C26—H26 | 0.9300 | C69—C70 | 1.382 (5) |
C27—C28 | 1.3900 | C69—H69 | 0.9300 |
C27—H27 | 0.9300 | C70—C71 | 1.400 (5) |
C28—C29 | 1.3900 | C70—H70 | 0.9300 |
C28—O8 | 1.390 (3) | C71—C72 | 1.399 (5) |
C29—C30 | 1.3900 | C72—C73 | 1.449 (6) |
C29—H29 | 0.9300 | C72—H72 | 0.9300 |
C30—H30 | 0.9300 | C73—N5 | 1.333 (5) |
C31—O8 | 1.333 (4) | C73—H73 | 0.9300 |
C31—C32 | 1.3900 | Cd1—N1 | 2.273 (3) |
C31—C36 | 1.3900 | Cd1—O2 | 2.289 (3) |
C32—C33 | 1.3900 | Cd1—N5 | 2.310 (3) |
C32—H32 | 0.9300 | Cd1—O12 | 2.359 (3) |
C33—C34 | 1.3900 | Cd1—O11 | 2.397 (3) |
C33—H33 | 0.9300 | Cd1—O1ii | 2.410 (3) |
C34—C35 | 1.3900 | Cd1—O1 | 2.642 (3) |
C34—C37 | 1.515 (5) | Cd2—O7iii | 2.290 (3) |
C35—C36 | 1.3900 | Cd2—N2 | 2.346 (3) |
C35—H35 | 0.9300 | Cd2—O6 | 2.353 (3) |
C36—H36 | 0.9300 | Cd2—N3iv | 2.357 (3) |
C37—O10 | 1.253 (5) | Cd2—O4 | 2.377 (3) |
C37—O9 | 1.277 (5) | Cd2—O5 | 2.396 (3) |
C38—N2 | 1.359 (5) | Cd3—O10v | 2.291 (3) |
C38—C39 | 1.427 (5) | Cd3—O10 | 2.291 (3) |
C38—H38 | 0.9300 | Cd3—N4vi | 2.351 (3) |
C39—C40 | 1.384 (5) | Cd3—N4vii | 2.351 (3) |
C39—H39 | 0.9300 | Cd3—O1Wv | 2.373 (3) |
C40—C41 | 1.402 (6) | Cd3—O1W | 2.373 (3) |
C40—C43 | 1.464 (6) | N6—O12 | 1.245 (5) |
C41—C42 | 1.370 (5) | N6—O11 | 1.262 (4) |
C41—H41 | 0.9300 | N6—O13 | 1.325 (5) |
C42—N2 | 1.322 (5) | O1W—H1X | 0.8500 |
C42—H42 | 0.9300 | O1W—H1Y | 0.8500 |
N1—C1—C2 | 124.0 (4) | C52—C53—C54 | 126.3 (4) |
N1—C1—H1 | 118.0 | C52—C53—C50 | 124.4 (5) |
C2—C1—H1 | 118.0 | C54—C53—C50 | 109.2 (5) |
C1—C2—C3 | 119.0 (4) | C55—C54—C53 | 115.3 (4) |
C1—C2—H2 | 120.5 | C55—C54—H54 | 122.3 |
C3—C2—H2 | 120.5 | C53—C54—H54 | 122.3 |
C4—C3—C2 | 116.7 (3) | N3—C55—C54 | 118.1 (4) |
C4—C3—C6 | 121.9 (4) | N3—C55—H55 | 120.9 |
C2—C3—C6 | 121.2 (4) | C54—C55—H55 | 120.9 |
C5—C4—C3 | 118.7 (4) | N4—C56—C57 | 120.4 (4) |
C5—C4—H4 | 120.7 | N4—C56—H56 | 119.8 |
C3—C4—H4 | 120.7 | C57—C56—H56 | 119.8 |
N1—C5—C4 | 125.5 (4) | C56—C57—C58 | 118.6 (4) |
N1—C5—H5 | 117.3 | C56—C57—H57 | 120.7 |
C4—C5—H5 | 117.3 | C58—C57—H57 | 120.7 |
C7—C6—C3 | 131.0 (4) | C59—C58—C57 | 117.5 (4) |
C7—C6—S1 | 110.8 (3) | C59—C58—C61 | 121.9 (4) |
C3—C6—S1 | 118.2 (3) | C57—C58—C61 | 120.5 (3) |
C6—C7—C8 | 112.8 (4) | C60—C59—C58 | 119.3 (4) |
C6—C7—H7 | 123.6 | C60—C59—H59 | 120.4 |
C8—C7—H7 | 123.6 | C58—C59—H59 | 120.4 |
C9—C8—C7 | 113.2 (4) | N4—C60—C59 | 123.2 (4) |
C9—C8—H8 | 123.4 | N4—C60—H60 | 118.4 |
C7—C8—H8 | 123.4 | C59—C60—H60 | 118.4 |
C8—C9—C9i | 129.1 (4) | C62—C61—C58 | 130.3 (4) |
C8—C9—S1 | 112.4 (3) | C62—C61—S4 | 110.1 (3) |
C9i—C9—S1 | 118.5 (4) | C58—C61—S4 | 119.5 (3) |
O1—C10—O2 | 118.8 (4) | C61—C62—C63 | 113.5 (4) |
O1—C10—C11 | 119.9 (4) | C61—C62—H62 | 123.3 |
O2—C10—C11 | 121.3 (3) | C63—C62—H62 | 123.3 |
C12—C11—C16 | 120.7 (3) | C64—C63—C62 | 112.5 (4) |
C12—C11—C10 | 121.8 (3) | C64—C63—H63 | 123.8 |
C16—C11—C10 | 117.5 (4) | C62—C63—H63 | 123.8 |
C13—C12—C11 | 119.9 (3) | C63—C64—C65 | 127.2 (4) |
C13—C12—H12 | 120.1 | C63—C64—S4 | 111.3 (3) |
C11—C12—H12 | 120.1 | C65—C64—S4 | 121.4 (3) |
C12—C13—C14 | 121.2 (4) | C66—C65—C64 | 131.9 (4) |
C12—C13—H13 | 119.4 | C66—C65—S5 | 107.8 (3) |
C14—C13—H13 | 119.4 | C64—C65—S5 | 120.0 (3) |
C13—C14—O3 | 118.9 (3) | C65—C66—C67 | 116.4 (4) |
C13—C14—C15 | 120.9 (4) | C65—C66—H66 | 121.8 |
O3—C14—C15 | 120.2 (3) | C67—C66—H66 | 121.8 |
C14—C15—C16 | 117.9 (3) | C68—C67—C66 | 110.9 (4) |
C14—C15—H15 | 121.1 | C68—C67—H67 | 124.5 |
C16—C15—H15 | 121.1 | C66—C67—H67 | 124.5 |
C11—C16—C15 | 119.3 (4) | C67—C68—C71 | 128.9 (4) |
C11—C16—H16 | 120.3 | C67—C68—S5 | 111.5 (3) |
C15—C16—H16 | 120.3 | C71—C68—S5 | 119.5 (3) |
C18—C17—O3 | 116.8 (4) | N5—C69—C70 | 125.6 (4) |
C18—C17—C22 | 121.3 (4) | N5—C69—H69 | 117.2 |
O3—C17—C22 | 121.5 (4) | C70—C69—H69 | 117.2 |
C17—C18—C19 | 120.9 (4) | C69—C70—C71 | 118.3 (4) |
C17—C18—H18 | 119.6 | C69—C70—H70 | 120.8 |
C19—C18—H18 | 119.5 | C71—C70—H70 | 120.8 |
C20—C19—C18 | 116.9 (4) | C72—C71—C70 | 117.5 (4) |
C20—C19—H19 | 121.5 | C72—C71—C68 | 120.3 (4) |
C18—C19—H19 | 121.5 | C70—C71—C68 | 122.0 (4) |
C19—C20—C21 | 123.2 (4) | C71—C72—C73 | 119.3 (4) |
C19—C20—C23 | 117.0 (4) | C71—C72—H72 | 120.3 |
C21—C20—C23 | 119.8 (4) | C73—C72—H72 | 120.3 |
C22—C21—C20 | 117.3 (4) | N5—C73—C72 | 121.0 (4) |
C22—C21—H21 | 121.3 | N5—C73—H73 | 119.5 |
C20—C21—H21 | 121.3 | C72—C73—H73 | 119.5 |
C17—C22—C21 | 120.1 (4) | N1—Cd1—O2 | 90.68 (10) |
C17—C22—H22 | 119.9 | N1—Cd1—N5 | 170.12 (11) |
C21—C22—H22 | 119.9 | O2—Cd1—N5 | 97.39 (11) |
O4—C23—O5 | 123.3 (4) | N1—Cd1—O12 | 94.83 (12) |
O4—C23—C20 | 122.5 (4) | O2—Cd1—O12 | 86.05 (11) |
O5—C23—C20 | 114.2 (4) | N5—Cd1—O12 | 91.42 (12) |
O4—C23—Cd2 | 61.2 (2) | N1—Cd1—O11 | 89.05 (11) |
O5—C23—Cd2 | 62.1 (2) | O2—Cd1—O11 | 140.50 (10) |
C20—C23—Cd2 | 175.9 (3) | N5—Cd1—O11 | 88.34 (11) |
O7—C24—O6 | 120.6 (4) | O12—Cd1—O11 | 54.65 (10) |
O7—C24—C25 | 118.0 (4) | N1—Cd1—O1ii | 84.97 (10) |
O6—C24—C25 | 121.3 (3) | O2—Cd1—O1ii | 126.42 (10) |
C26—C25—C30 | 120.0 | N5—Cd1—O1ii | 85.65 (11) |
C26—C25—C24 | 120.4 (2) | O12—Cd1—O1ii | 147.52 (10) |
C30—C25—C24 | 119.5 (2) | O11—Cd1—O1ii | 92.89 (10) |
C25—C26—C27 | 120.0 | N1—Cd1—O1 | 92.83 (10) |
C25—C26—H26 | 120.0 | O2—Cd1—O1 | 51.04 (9) |
C27—C26—H26 | 120.0 | N5—Cd1—O1 | 87.86 (10) |
C28—C27—C26 | 120.0 | O12—Cd1—O1 | 136.48 (10) |
C28—C27—H27 | 120.0 | O11—Cd1—O1 | 168.33 (9) |
C26—C27—H27 | 120.0 | O1ii—Cd1—O1 | 75.82 (10) |
C29—C28—C27 | 120.0 | O7iii—Cd2—N2 | 91.21 (11) |
C29—C28—O8 | 118.0 (3) | O7iii—Cd2—O6 | 128.42 (10) |
C27—C28—O8 | 122.0 (3) | N2—Cd2—O6 | 86.11 (10) |
C28—C29—C30 | 120.0 | O7iii—Cd2—N3iv | 85.95 (11) |
C28—C29—H29 | 120.0 | N2—Cd2—N3iv | 173.59 (10) |
C30—C29—H29 | 120.0 | O6—Cd2—N3iv | 91.14 (11) |
C29—C30—C25 | 120.0 | O7iii—Cd2—O4 | 145.75 (10) |
C29—C30—H30 | 120.0 | N2—Cd2—O4 | 96.40 (10) |
C25—C30—H30 | 120.0 | O6—Cd2—O4 | 85.49 (9) |
O8—C31—C32 | 125.7 (2) | N3iv—Cd2—O4 | 89.16 (10) |
O8—C31—C36 | 114.1 (2) | O7iii—Cd2—O5 | 91.37 (10) |
C32—C31—C36 | 120.0 | N2—Cd2—O5 | 94.04 (10) |
C33—C32—C31 | 120.0 | O6—Cd2—O5 | 140.21 (10) |
C33—C32—H32 | 120.0 | N3iv—Cd2—O5 | 91.78 (10) |
C31—C32—H32 | 120.0 | O4—Cd2—O5 | 54.89 (10) |
C32—C33—C34 | 120.0 | O7iii—Cd2—C23 | 119.07 (12) |
C32—C33—H33 | 120.0 | N2—Cd2—C23 | 96.29 (10) |
C34—C33—H33 | 120.0 | O6—Cd2—C23 | 112.41 (12) |
C35—C34—C33 | 120.0 | N3iv—Cd2—C23 | 90.12 (11) |
C35—C34—C37 | 120.8 (2) | O4—Cd2—C23 | 26.96 (10) |
C33—C34—C37 | 119.1 (2) | O5—Cd2—C23 | 27.94 (10) |
C34—C35—C36 | 120.0 | O10v—Cd3—O10 | 180.0 |
C34—C35—H35 | 120.0 | O10v—Cd3—N4vi | 85.54 (11) |
C36—C35—H35 | 120.0 | O10—Cd3—N4vi | 94.46 (11) |
C35—C36—C31 | 120.0 | O10v—Cd3—N4vii | 94.46 (11) |
C35—C36—H36 | 120.0 | O10—Cd3—N4vii | 85.54 (11) |
C31—C36—H36 | 120.0 | N4vi—Cd3—N4vii | 180.00 (9) |
O10—C37—O9 | 120.6 (4) | O10v—Cd3—O1Wv | 87.69 (10) |
O10—C37—C34 | 118.2 (4) | O10—Cd3—O1Wv | 92.31 (10) |
O9—C37—C34 | 121.2 (4) | N4vi—Cd3—O1Wv | 91.02 (11) |
N2—C38—C39 | 118.1 (4) | N4vii—Cd3—O1Wv | 88.98 (11) |
N2—C38—H38 | 120.9 | O10v—Cd3—O1W | 92.31 (10) |
C39—C38—H38 | 120.9 | O10—Cd3—O1W | 87.69 (10) |
C40—C39—C38 | 120.4 (4) | N4vi—Cd3—O1W | 88.98 (11) |
C40—C39—H39 | 119.8 | N4vii—Cd3—O1W | 91.02 (11) |
C38—C39—H39 | 119.8 | O1Wv—Cd3—O1W | 180.0 |
C39—C40—C41 | 118.5 (4) | C5—N1—C1 | 115.7 (3) |
C39—C40—C43 | 125.3 (4) | C5—N1—Cd1 | 129.2 (3) |
C41—C40—C43 | 116.1 (4) | C1—N1—Cd1 | 114.9 (3) |
C42—C41—C40 | 118.4 (4) | C42—N2—C38 | 121.0 (3) |
C42—C41—H41 | 120.8 | C42—N2—Cd2 | 121.3 (3) |
C40—C41—H41 | 120.8 | C38—N2—Cd2 | 117.7 (3) |
N2—C42—C41 | 123.3 (4) | C51—N3—C55 | 123.6 (4) |
N2—C42—H42 | 118.3 | C51—N3—Cd2viii | 117.6 (3) |
C41—C42—H42 | 118.3 | C55—N3—Cd2viii | 118.4 (3) |
C44—C43—C40 | 132.6 (5) | C60—N4—C56 | 120.9 (4) |
C44—C43—S2 | 107.3 (4) | C60—N4—Cd3ix | 124.3 (3) |
C40—C43—S2 | 120.0 (4) | C56—N4—Cd3ix | 114.6 (3) |
C43—C44—C45 | 120.5 (6) | C69—N5—C73 | 117.9 (4) |
C43—C44—H44 | 119.8 | C69—N5—Cd1 | 124.9 (3) |
C45—C44—H44 | 119.8 | C73—N5—Cd1 | 117.1 (3) |
C44—C45—C46 | 109.2 (5) | O12—N6—O11 | 121.1 (4) |
C44—C45—H45 | 125.4 | O12—N6—O13 | 117.6 (4) |
C46—C45—H45 | 125.4 | O11—N6—O13 | 120.4 (4) |
C45—C46—C47 | 121.8 (4) | C10—O1—Cd1ii | 165.1 (3) |
C45—C46—S2 | 109.6 (3) | C10—O1—Cd1 | 86.4 (2) |
C47—C46—S2 | 128.5 (4) | Cd1ii—O1—Cd1 | 104.18 (10) |
C48—C47—C46 | 121.9 (4) | C10—O2—Cd1 | 103.4 (2) |
C48—C47—S3 | 109.0 (3) | C17—O3—C14 | 121.1 (3) |
C46—C47—S3 | 129.0 (4) | C23—O4—Cd2 | 91.8 (2) |
C47—C48—C49 | 110.3 (5) | C23—O5—Cd2 | 90.0 (2) |
C47—C48—H48 | 124.9 | C24—O6—Cd2 | 170.5 (2) |
C49—C48—H48 | 124.9 | C24—O7—Cd2iii | 107.1 (3) |
C50—C49—C48 | 118.8 (6) | C31—O8—C28 | 116.2 (3) |
C50—C49—H49 | 120.6 | C37—O10—Cd3 | 129.4 (3) |
C48—C49—H49 | 120.6 | N6—O11—Cd1 | 90.9 (2) |
C49—C50—C53 | 133.9 (5) | N6—O12—Cd1 | 93.1 (2) |
C49—C50—S3 | 107.0 (4) | Cd3—O1W—H1X | 109.2 |
C53—C50—S3 | 119.0 (4) | Cd3—O1W—H1Y | 110.0 |
N3—C51—C52 | 120.5 (4) | H1X—O1W—H1Y | 105.2 |
N3—C51—H51 | 119.7 | C9—S1—C6 | 90.68 (19) |
C52—C51—H51 | 119.7 | C46—S2—C43 | 93.3 (2) |
C53—C52—C51 | 115.9 (5) | C50—S3—C47 | 94.8 (2) |
C53—C52—H52 | 122.0 | C64—S4—C61 | 92.6 (2) |
C51—C52—H52 | 122.0 | C65—S5—C68 | 93.20 (19) |
N1—C1—C2—C3 | −1.4 (6) | C50—C53—C54—C55 | 177.9 (4) |
C1—C2—C3—C4 | 5.4 (6) | C53—C54—C55—N3 | 1.6 (6) |
C1—C2—C3—C6 | −179.1 (4) | N4—C56—C57—C58 | −0.9 (5) |
C2—C3—C4—C5 | −4.1 (5) | C56—C57—C58—C59 | 1.7 (5) |
C6—C3—C4—C5 | −179.5 (3) | C56—C57—C58—C61 | 177.5 (3) |
C3—C4—C5—N1 | −1.7 (6) | C57—C58—C59—C60 | −3.3 (5) |
C4—C3—C6—C7 | 1.7 (6) | C61—C58—C59—C60 | −179.1 (4) |
C2—C3—C6—C7 | −173.5 (4) | C58—C59—C60—N4 | 4.4 (6) |
C4—C3—C6—S1 | −179.5 (3) | C59—C58—C61—C62 | 12.1 (6) |
C2—C3—C6—S1 | 5.3 (5) | C57—C58—C61—C62 | −163.6 (4) |
C3—C6—C7—C8 | 177.0 (4) | C59—C58—C61—S4 | −169.9 (3) |
S1—C6—C7—C8 | −1.9 (4) | C57—C58—C61—S4 | 14.5 (5) |
C6—C7—C8—C9 | 1.0 (5) | C58—C61—C62—C63 | 179.5 (4) |
C7—C8—C9—C9i | 178.7 (5) | S4—C61—C62—C63 | 1.3 (4) |
C7—C8—C9—S1 | 0.4 (5) | C61—C62—C63—C64 | −1.0 (5) |
O1—C10—C11—C12 | −0.7 (5) | C62—C63—C64—C65 | −176.4 (4) |
O2—C10—C11—C12 | 180.0 (3) | C62—C63—C64—S4 | 0.2 (5) |
O1—C10—C11—C16 | 178.0 (3) | C63—C64—C65—C66 | 6.4 (8) |
O2—C10—C11—C16 | −1.3 (5) | S4—C64—C65—C66 | −169.9 (4) |
C16—C11—C12—C13 | 3.0 (6) | C63—C64—C65—S5 | 178.8 (4) |
C10—C11—C12—C13 | −178.3 (3) | S4—C64—C65—S5 | 2.5 (5) |
C11—C12—C13—C14 | −2.3 (6) | C64—C65—C66—C67 | 177.4 (5) |
C12—C13—C14—O3 | −176.7 (4) | S5—C65—C66—C67 | 4.4 (6) |
C12—C13—C14—C15 | 2.0 (7) | C65—C66—C67—C68 | −3.8 (7) |
C13—C14—C15—C16 | −2.4 (7) | C66—C67—C68—C71 | −178.7 (4) |
O3—C14—C15—C16 | 176.3 (4) | C66—C67—C68—S5 | 1.4 (6) |
C12—C11—C16—C15 | −3.5 (6) | N5—C69—C70—C71 | −0.3 (7) |
C10—C11—C16—C15 | 177.8 (4) | C69—C70—C71—C72 | 3.5 (6) |
C14—C15—C16—C11 | 3.1 (6) | C69—C70—C71—C68 | 178.3 (4) |
O3—C17—C18—C19 | −178.4 (4) | C67—C68—C71—C72 | 164.4 (5) |
C22—C17—C18—C19 | −4.6 (7) | S5—C68—C71—C72 | −15.6 (5) |
C17—C18—C19—C20 | 3.2 (6) | C67—C68—C71—C70 | −10.3 (7) |
C18—C19—C20—C21 | 0.8 (6) | S5—C68—C71—C70 | 169.7 (3) |
C18—C19—C20—C23 | −178.4 (3) | C70—C71—C72—C73 | −2.7 (6) |
C19—C20—C21—C22 | −3.2 (6) | C68—C71—C72—C73 | −177.6 (4) |
C23—C20—C21—C22 | 176.0 (4) | C71—C72—C73—N5 | −1.5 (7) |
C18—C17—C22—C21 | 2.0 (7) | C4—C5—N1—C1 | 5.7 (6) |
O3—C17—C22—C21 | 175.5 (4) | C4—C5—N1—Cd1 | −179.0 (3) |
C20—C21—C22—C17 | 1.8 (6) | C2—C1—N1—C5 | −4.1 (6) |
C19—C20—C23—O4 | −6.8 (6) | C2—C1—N1—Cd1 | 179.9 (3) |
C21—C20—C23—O4 | 174.0 (4) | C41—C42—N2—C38 | −4.8 (6) |
C19—C20—C23—O5 | 173.7 (3) | C41—C42—N2—Cd2 | 177.7 (3) |
C21—C20—C23—O5 | −5.6 (5) | C39—C38—N2—C42 | 1.2 (5) |
O7—C24—C25—C26 | 177.4 (3) | C39—C38—N2—Cd2 | 178.8 (3) |
O6—C24—C25—C26 | 1.0 (4) | C52—C51—N3—C55 | −1.9 (6) |
O7—C24—C25—C30 | 0.5 (4) | C52—C51—N3—Cd2viii | −175.0 (3) |
O6—C24—C25—C30 | −176.0 (3) | C54—C55—N3—C51 | −1.3 (6) |
C30—C25—C26—C27 | 0.0 | C54—C55—N3—Cd2viii | 171.7 (3) |
C24—C25—C26—C27 | −177.0 (3) | C59—C60—N4—C56 | −3.6 (6) |
C25—C26—C27—C28 | 0.0 | C59—C60—N4—Cd3ix | −177.5 (3) |
C26—C27—C28—C29 | 0.0 | C57—C56—N4—C60 | 1.8 (6) |
C26—C27—C28—O8 | 177.8 (3) | C57—C56—N4—Cd3ix | 176.2 (3) |
C27—C28—C29—C30 | 0.0 | C70—C69—N5—C73 | −3.9 (7) |
O8—C28—C29—C30 | −177.9 (3) | C70—C69—N5—Cd1 | 173.8 (4) |
C28—C29—C30—C25 | 0.0 | C72—C73—N5—C69 | 4.7 (6) |
C26—C25—C30—C29 | 0.0 | C72—C73—N5—Cd1 | −173.2 (3) |
C24—C25—C30—C29 | 177.0 (3) | O2—C10—O1—Cd1ii | −141.2 (8) |
O8—C31—C32—C33 | 175.1 (4) | C11—C10—O1—Cd1ii | 39.5 (12) |
C36—C31—C32—C33 | 0.0 | O2—C10—O1—Cd1 | −5.5 (3) |
C31—C32—C33—C34 | 0.0 | C11—C10—O1—Cd1 | 175.2 (3) |
C32—C33—C34—C35 | 0.0 | O1—C10—O2—Cd1 | 6.5 (4) |
C32—C33—C34—C37 | −176.3 (3) | C11—C10—O2—Cd1 | −174.2 (3) |
C33—C34—C35—C36 | 0.0 | C18—C17—O3—C14 | −141.7 (4) |
C37—C34—C35—C36 | 176.2 (3) | C22—C17—O3—C14 | 44.6 (6) |
C34—C35—C36—C31 | 0.0 | C13—C14—O3—C17 | −148.1 (4) |
O8—C31—C36—C35 | −175.7 (3) | C15—C14—O3—C17 | 33.1 (6) |
C32—C31—C36—C35 | 0.0 | O5—C23—O4—Cd2 | 1.6 (4) |
C35—C34—C37—O10 | 175.2 (3) | C20—C23—O4—Cd2 | −177.9 (3) |
C33—C34—C37—O10 | −8.6 (5) | O4—C23—O5—Cd2 | −1.6 (4) |
C35—C34—C37—O9 | −2.7 (6) | C20—C23—O5—Cd2 | 178.0 (3) |
C33—C34—C37—O9 | 173.5 (4) | O6—C24—O7—Cd2iii | −4.4 (4) |
N2—C38—C39—C40 | 1.3 (6) | C25—C24—O7—Cd2iii | 179.1 (2) |
C38—C39—C40—C41 | −0.4 (6) | C32—C31—O8—C28 | −4.8 (5) |
C38—C39—C40—C43 | 176.1 (4) | C36—C31—O8—C28 | 170.6 (3) |
C39—C40—C41—C42 | −2.8 (6) | C29—C28—O8—C31 | 87.3 (4) |
C43—C40—C41—C42 | −179.7 (4) | C27—C28—O8—C31 | −90.5 (4) |
C40—C41—C42—N2 | 5.6 (6) | O9—C37—O10—Cd3 | −20.8 (7) |
C39—C40—C43—C44 | −175.6 (4) | C34—C37—O10—Cd3 | 161.3 (2) |
C41—C40—C43—C44 | 1.0 (7) | O12—N6—O11—Cd1 | 4.8 (4) |
C39—C40—C43—S2 | 3.9 (6) | O13—N6—O11—Cd1 | 173.1 (4) |
C41—C40—C43—S2 | −179.5 (3) | O11—N6—O12—Cd1 | −4.9 (4) |
C40—C43—C44—C45 | −179.1 (4) | O13—N6—O12—Cd1 | −173.5 (3) |
S2—C43—C44—C45 | 1.3 (5) | C8—C9—S1—C6 | −1.3 (3) |
C43—C44—C45—C46 | −1.1 (6) | C9i—C9—S1—C6 | −179.7 (4) |
C44—C45—C46—C47 | −176.7 (4) | C7—C6—S1—C9 | 1.8 (3) |
C44—C45—C46—S2 | 0.3 (5) | C3—C6—S1—C9 | −177.2 (3) |
C45—C46—C47—C48 | −179.4 (4) | C45—C46—S2—C43 | 0.3 (3) |
S2—C46—C47—C48 | 4.2 (7) | C47—C46—S2—C43 | 177.1 (4) |
C45—C46—C47—S3 | −1.0 (7) | C44—C43—S2—C46 | −0.8 (3) |
S2—C46—C47—S3 | −177.4 (3) | C40—C43—S2—C46 | 179.5 (3) |
C46—C47—C48—C49 | 177.9 (4) | C49—C50—S3—C47 | −1.5 (4) |
S3—C47—C48—C49 | −0.8 (5) | C53—C50—S3—C47 | 177.6 (3) |
C47—C48—C49—C50 | −0.4 (7) | C48—C47—S3—C50 | 1.3 (4) |
C48—C49—C50—C53 | −177.5 (5) | C46—C47—S3—C50 | −177.2 (4) |
C48—C49—C50—S3 | 1.4 (6) | C63—C64—S4—C61 | 0.5 (3) |
N3—C51—C52—C53 | 4.7 (6) | C65—C64—S4—C61 | 177.3 (3) |
C51—C52—C53—C54 | −4.6 (7) | C62—C61—S4—C64 | −1.0 (3) |
C51—C52—C53—C50 | 179.6 (4) | C58—C61—S4—C64 | −179.4 (3) |
C49—C50—C53—C52 | 172.1 (5) | C66—C65—S5—C68 | −2.9 (4) |
S3—C50—C53—C52 | −6.7 (6) | C64—C65—S5—C68 | −176.9 (3) |
C49—C50—C53—C54 | −4.4 (7) | C67—C68—S5—C65 | 0.9 (4) |
S3—C50—C53—C54 | 176.8 (3) | C71—C68—S5—C65 | −179.0 (3) |
C52—C53—C54—C55 | 1.5 (7) |
Symmetry codes: (i) −x+1, −y, −z+1; (ii) −x, −y+1, −z+1; (iii) −x+2, −y+2, −z; (iv) x, y, z−1; (v) −x+1, −y+3, −z−1; (vi) −x, −y+3, −z; (vii) x+1, y, z−1; (viii) x, y, z+1; (ix) x−1, y, z+1. |
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