Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805024001/dn6239sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805024001/dn6239Isup2.hkl |
CCDC reference: 283903
Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: SHELXS97 (Altomare et al., 1999); program(s) used to refine structure: CRYSTALS (Betteridge et al., 2003); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: CrystalStructure.
[K2(C22H22ClN6O)2(H2O)5]·2H2O | F(000) = 4400.00 |
Mr = 1048.12 | Dx = 1.323 Mg m−3 |
Orthorhombic, Pbca | Mo Kα radiation, λ = 0.7107 Å |
Hall symbol: -P 2ac 2ab | Cell parameters from 69404 reflections |
a = 13.1389 (3) Å | θ = 1.3–27.5° |
b = 25.6885 (5) Å | µ = 0.34 mm−1 |
c = 31.1822 (7) Å | T = 295 K |
V = 10524.6 (4) Å3 | Block, colorless |
Z = 8 | 0.40 × 0.28 × 0.22 mm |
Rigaku R-AXIS RAPID diffractometer | 6573 reflections with F2 > 2σ(F2) |
Detector resolution: 10.00 pixels mm-1 | Rint = 0.040 |
ω scans | θmax = 27.5° |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −16→17 |
Tmin = 0.857, Tmax = 0.927 | k = −33→32 |
74477 measured reflections | l = −40→39 |
11990 independent reflections |
Refinement on F2 | w = 1/[0.0012Fo2 + 3σ(Fo2) + 0.5]/(4Fo2) |
R[F2 > 2σ(F2)] = 0.054 | (Δ/σ)max < 0.001 |
wR(F2) = 0.124 | Δρmax = 0.75 e Å−3 |
S = 1.02 | Δρmin = −0.67 e Å−3 |
6573 reflections | Extinction correction: Larson (1970) |
623 parameters | Extinction coefficient: 393 (100) |
H-atom parameters constrained |
Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY |
Refinement. Refinement using reflections with F2 > 2.0 σ(F2). The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt). |
x | y | z | Uiso*/Ueq | ||
K1 | 0.65124 (7) | 0.31112 (4) | 0.22689 (3) | 0.0737 (3) | |
K2 | 0.9116 (1) | 0.22078 (5) | 0.20268 (5) | 0.1249 (5) | |
Cl1 | 0.88351 (8) | 0.65505 (4) | 0.15211 (4) | 0.0838 (4) | |
Cl2 | 0.77022 (7) | 0.15193 (4) | 0.48871 (3) | 0.0717 (3) | |
O51 | 0.9160 (2) | 0.54777 (9) | 0.24328 (8) | 0.0637 (8) | |
O52 | 0.6662 (2) | 0.2309 (1) | 0.36962 (8) | 0.0731 (9) | |
O53 | 0.7443 (3) | 0.2153 (1) | 0.2524 (1) | 0.104 (1) | |
O54 | 0.8219 (2) | 0.3157 (1) | 0.17621 (9) | 0.0778 (9) | |
O55 | 0.8845 (2) | 0.2062 (1) | 0.1145 (1) | 0.104 (1) | |
O56 | 1.0452 (3) | 0.1560 (1) | 0.2431 (1) | 0.121 (1) | |
O57 | 1.0678 (3) | 0.2869 (1) | 0.1928 (1) | 0.110 (1) | |
O58 | 0.7257 (2) | 0.2769 (1) | 0.10306 (8) | 0.0629 (8) | |
O59 | 0.9657 (2) | 0.3863 (1) | 0.2069 (1) | 0.140 (2) | |
N11 | 0.5257 (2) | 0.2766 (1) | 0.15501 (9) | 0.0534 (9) | |
N12 | 0.4876 (2) | 0.2516 (1) | 0.1895 (1) | 0.059 (1) | |
N13 | 0.3930 (2) | 0.2393 (1) | 0.1820 (1) | 0.064 (1) | |
N14 | 0.3671 (2) | 0.2556 (1) | 0.14228 (9) | 0.0584 (9) | |
N15 | 0.7110 (2) | 0.5393 (1) | 0.18035 (8) | 0.0462 (8) | |
N16 | 0.6955 (2) | 0.6161 (1) | 0.1496 (1) | 0.064 (1) | |
N21 | 0.6670 (2) | 0.4254 (1) | 0.29562 (8) | 0.0471 (8) | |
N22 | 0.7311 (2) | 0.3969 (1) | 0.27112 (9) | 0.0517 (8) | |
N23 | 0.8185 (2) | 0.4214 (1) | 0.26773 (9) | 0.0500 (8) | |
N24 | 0.8141 (2) | 0.4666 (1) | 0.28928 (8) | 0.0442 (8) | |
N25 | 0.5974 (2) | 0.2675 (1) | 0.45891 (8) | 0.0468 (8) | |
N26 | 0.6807 (2) | 0.2395 (1) | 0.51621 (9) | 0.0527 (9) | |
C1 | 0.4495 (2) | 0.2786 (1) | 0.1269 (1) | 0.0433 (9) | |
C2 | 0.4532 (2) | 0.3025 (1) | 0.0839 (1) | 0.0428 (9) | |
C3 | 0.4056 (2) | 0.2762 (1) | 0.0507 (1) | 0.052 (1) | |
C4 | 0.4054 (3) | 0.2954 (2) | 0.0093 (1) | 0.060 (1) | |
C5 | 0.4545 (3) | 0.3413 (2) | 0.0007 (1) | 0.062 (1) | |
C6 | 0.5026 (3) | 0.3682 (1) | 0.0334 (1) | 0.056 (1) | |
C7 | 0.5025 (2) | 0.3497 (1) | 0.0753 (1) | 0.0438 (9) | |
C8 | 0.5516 (2) | 0.3826 (1) | 0.1092 (1) | 0.0416 (9) | |
C9 | 0.6484 (2) | 0.4029 (1) | 0.1023 (1) | 0.052 (1) | |
C10 | 0.6916 (2) | 0.4365 (1) | 0.1317 (1) | 0.051 (1) | |
C11 | 0.6396 (2) | 0.4509 (1) | 0.1679 (1) | 0.0406 (9) | |
C12 | 0.5437 (2) | 0.4302 (1) | 0.1755 (1) | 0.0438 (9) | |
C13 | 0.5005 (2) | 0.3963 (1) | 0.1462 (1) | 0.0442 (9) | |
C14 | 0.6829 (3) | 0.4892 (1) | 0.1997 (1) | 0.052 (1) | |
C15 | 0.8085 (2) | 0.5609 (1) | 0.1803 (1) | 0.047 (1) | |
C16 | 0.9018 (3) | 0.5374 (1) | 0.1986 (1) | 0.056 (1) | |
C17 | 0.7938 (3) | 0.6076 (1) | 0.1611 (1) | 0.059 (1) | |
C18 | 0.6468 (3) | 0.5735 (1) | 0.1618 (1) | 0.054 (1) | |
C19 | 0.5370 (3) | 0.5642 (1) | 0.1534 (1) | 0.058 (1) | |
C20 | 0.5157 (3) | 0.5473 (2) | 0.1074 (1) | 0.065 (1) | |
C21 | 0.4063 (3) | 0.5354 (2) | 0.0986 (1) | 0.077 (1) | |
C22 | 0.3849 (4) | 0.5172 (2) | 0.0539 (1) | 0.104 (2) | |
C23 | 0.7206 (2) | 0.4676 (1) | 0.30630 (9) | 0.0384 (9) | |
C24 | 0.6840 (2) | 0.5109 (1) | 0.3330 (1) | 0.0425 (9) | |
C25 | 0.7006 (3) | 0.5617 (1) | 0.3189 (1) | 0.055 (1) | |
C26 | 0.6697 (3) | 0.6038 (1) | 0.3429 (1) | 0.068 (1) | |
C27 | 0.6227 (3) | 0.5961 (1) | 0.3819 (1) | 0.067 (1) | |
C28 | 0.6055 (3) | 0.5460 (1) | 0.3964 (1) | 0.063 (1) | |
C29 | 0.6348 (2) | 0.5023 (1) | 0.3723 (1) | 0.047 (1) | |
C30 | 0.6107 (2) | 0.4500 (1) | 0.3889 (1) | 0.045 (1) | |
C31 | 0.5111 (3) | 0.4377 (1) | 0.4001 (1) | 0.058 (1) | |
C32 | 0.4861 (3) | 0.3887 (1) | 0.4151 (1) | 0.058 (1) | |
C33 | 0.5578 (2) | 0.3502 (1) | 0.4193 (1) | 0.0445 (9) | |
C34 | 0.6578 (2) | 0.3624 (1) | 0.4093 (1) | 0.048 (1) | |
C35 | 0.6833 (2) | 0.4110 (1) | 0.3944 (1) | 0.047 (1) | |
C36 | 0.5245 (2) | 0.2965 (1) | 0.4329 (1) | 0.052 (1) | |
C37 | 0.6463 (2) | 0.2216 (1) | 0.4469 (1) | 0.046 (1) | |
C38 | 0.6373 (3) | 0.1977 (1) | 0.4038 (1) | 0.058 (1) | |
C39 | 0.6950 (2) | 0.2066 (1) | 0.4829 (1) | 0.050 (1) | |
C40 | 0.6204 (3) | 0.2764 (1) | 0.5009 (1) | 0.052 (1) | |
C41 | 0.5876 (3) | 0.3230 (1) | 0.5253 (1) | 0.063 (1) | |
C42 | 0.6699 (3) | 0.3649 (1) | 0.5272 (1) | 0.068 (1) | |
C43 | 0.6306 (4) | 0.4174 (2) | 0.5411 (2) | 0.099 (2) | |
C44 | 0.7060 (6) | 0.4587 (3) | 0.5409 (3) | 0.171 (3) | |
H561 | 1.0186 | 0.1225 | 0.2355 | 0.146* | |
H562 | 1.0286 | 0.1635 | 0.2705 | 0.146* | |
H3 | 0.3705 | 0.2434 | 0.0568 | 0.062* | |
H4 | 0.3706 | 0.2763 | −0.0136 | 0.072* | |
H5 | 0.4555 | 0.3548 | −0.0287 | 0.075* | |
H6 | 0.5372 | 0.4011 | 0.0267 | 0.067* | |
H9 | 0.6863 | 0.3932 | 0.0764 | 0.062* | |
H10 | 0.7600 | 0.4503 | 0.1265 | 0.062* | |
H12 | 0.5067 | 0.4395 | 0.2017 | 0.052* | |
H13 | 0.4326 | 0.3820 | 0.1517 | 0.053* | |
H25 | 0.7336 | 0.5676 | 0.2911 | 0.067* | |
H26 | 0.6814 | 0.6394 | 0.3327 | 0.081* | |
H27 | 0.6017 | 0.6259 | 0.3995 | 0.081* | |
H28 | 0.5718 | 0.5407 | 0.4241 | 0.075* | |
H31 | 0.4582 | 0.4644 | 0.3976 | 0.070* | |
H32 | 0.4152 | 0.3814 | 0.4228 | 0.070* | |
H34 | 0.7107 | 0.3358 | 0.4123 | 0.058* | |
H35 | 0.7545 | 0.4187 | 0.3877 | 0.057* | |
H141 | 0.7435 | 0.4740 | 0.2124 | 0.063* | |
H142 | 0.6327 | 0.4953 | 0.2220 | 0.063* | |
H161 | 0.9591 | 0.5520 | 0.1832 | 0.067* | |
H162 | 0.8989 | 0.5001 | 0.1936 | 0.067* | |
H191 | 0.5129 | 0.5372 | 0.1726 | 0.070* | |
H192 | 0.5002 | 0.5962 | 0.1590 | 0.070* | |
H201 | 0.5553 | 0.5163 | 0.1013 | 0.077* | |
H202 | 0.5366 | 0.5752 | 0.0883 | 0.077* | |
H211 | 0.3851 | 0.5081 | 0.1181 | 0.093* | |
H212 | 0.3670 | 0.5666 | 0.1041 | 0.093* | |
H221 | 0.4440 | 0.4991 | 0.0436 | 0.125* | |
H222 | 0.3268 | 0.4946 | 0.0537 | 0.125* | |
H223 | 0.3715 | 0.5466 | 0.0358 | 0.125* | |
H361 | 0.5104 | 0.2763 | 0.4073 | 0.063* | |
H362 | 0.4626 | 0.3002 | 0.4496 | 0.062* | |
H381 | 0.5670 | 0.1875 | 0.3993 | 0.070* | |
H382 | 0.6804 | 0.1671 | 0.4032 | 0.070* | |
H411 | 0.5281 | 0.3374 | 0.5112 | 0.076* | |
H412 | 0.5700 | 0.3129 | 0.5544 | 0.076* | |
H421 | 0.7002 | 0.3683 | 0.4990 | 0.082* | |
H422 | 0.7215 | 0.3541 | 0.5476 | 0.082* | |
H431 | 0.5755 | 0.4268 | 0.5219 | 0.118* | |
H432 | 0.6045 | 0.4143 | 0.5701 | 0.118* | |
H441 | 0.7365 | 0.4601 | 0.5688 | 0.206* | |
H442 | 0.6730 | 0.4911 | 0.5343 | 0.206* | |
H443 | 0.7572 | 0.4506 | 0.5200 | 0.206* | |
H511 | 0.8776 | 0.5205 | 0.2586 | 0.077* | |
H521 | 0.7385 | 0.2385 | 0.3717 | 0.088* | |
H531 | 0.7837 | 0.2163 | 0.2761 | 0.125* | |
H532 | 0.6866 | 0.2012 | 0.2594 | 0.125* | |
H541 | 0.8671 | 0.3425 | 0.1798 | 0.094* | |
H542 | 0.8021 | 0.3135 | 0.1478 | 0.094* | |
H551 | 0.8320 | 0.2303 | 0.1068 | 0.125* | |
H552 | 0.8551 | 0.1723 | 0.1178 | 0.125* | |
H571 | 1.0510 | 0.3213 | 0.1935 | 0.133* | |
H572 | 1.1371 | 0.2883 | 0.1855 | 0.133* | |
H581 | 0.6644 | 0.2793 | 0.1184 | 0.076* | |
H582 | 0.7084 | 0.2743 | 0.0734 | 0.076* | |
H591 | 0.9191 | 0.3987 | 0.2277 | 0.168* | |
H592 | 1.0261 | 0.4037 | 0.2037 | 0.168* |
U11 | U22 | U33 | U12 | U13 | U23 | |
K1 | 0.0784 (6) | 0.0737 (6) | 0.0691 (6) | −0.0163 (5) | −0.0125 (5) | −0.0132 (5) |
K2 | 0.114 (1) | 0.103 (1) | 0.158 (1) | 0.0299 (8) | 0.0101 (9) | 0.0361 (9) |
Cl1 | 0.0820 (7) | 0.0621 (7) | 0.1073 (9) | −0.0328 (6) | −0.0123 (6) | 0.0271 (6) |
Cl2 | 0.0681 (6) | 0.0667 (7) | 0.0804 (7) | 0.0101 (5) | 0.0036 (5) | 0.0179 (5) |
O51 | 0.067 (2) | 0.061 (2) | 0.063 (2) | −0.024 (1) | −0.017 (1) | 0.008 (1) |
O52 | 0.059 (2) | 0.112 (2) | 0.049 (1) | −0.010 (1) | 0.001 (1) | 0.011 (2) |
O53 | 0.119 (3) | 0.106 (2) | 0.087 (2) | −0.016 (2) | −0.025 (2) | 0.007 (2) |
O54 | 0.085 (2) | 0.073 (2) | 0.075 (2) | −0.014 (2) | −0.016 (2) | −0.001 (1) |
O55 | 0.058 (2) | 0.064 (2) | 0.191 (4) | −0.001 (1) | 0.020 (2) | 0.038 (2) |
O56 | 0.171 (3) | 0.091 (2) | 0.101 (3) | 0.017 (2) | −0.034 (3) | −0.000 (2) |
O57 | 0.124 (3) | 0.113 (3) | 0.094 (2) | 0.033 (2) | −0.008 (2) | −0.009 (2) |
O58 | 0.061 (1) | 0.075 (2) | 0.053 (1) | 0.008 (1) | −0.007 (1) | −0.005 (1) |
O59 | 0.082 (2) | 0.160 (3) | 0.179 (4) | −0.066 (2) | 0.062 (2) | −0.108 (3) |
N11 | 0.050 (2) | 0.048 (2) | 0.062 (2) | −0.002 (1) | −0.009 (2) | 0.004 (1) |
N12 | 0.068 (2) | 0.051 (2) | 0.059 (2) | −0.004 (2) | −0.008 (2) | 0.004 (2) |
N13 | 0.071 (2) | 0.062 (2) | 0.058 (2) | −0.015 (2) | −0.002 (2) | 0.001 (2) |
N14 | 0.053 (2) | 0.068 (2) | 0.054 (2) | −0.015 (2) | −0.003 (2) | −0.002 (2) |
N15 | 0.050 (2) | 0.038 (2) | 0.051 (2) | −0.010 (1) | −0.007 (1) | 0.007 (1) |
N16 | 0.065 (2) | 0.043 (2) | 0.083 (2) | −0.006 (1) | −0.011 (2) | 0.015 (2) |
N21 | 0.048 (2) | 0.047 (2) | 0.046 (2) | −0.008 (1) | 0.000 (1) | −0.002 (1) |
N22 | 0.059 (2) | 0.047 (2) | 0.050 (2) | −0.006 (1) | −0.002 (1) | −0.002 (1) |
N23 | 0.049 (2) | 0.052 (2) | 0.050 (2) | 0.003 (1) | −0.001 (1) | −0.003 (1) |
N24 | 0.039 (1) | 0.044 (2) | 0.049 (2) | −0.001 (1) | −0.003 (1) | −0.001 (1) |
N25 | 0.041 (2) | 0.055 (2) | 0.044 (2) | −0.004 (1) | 0.002 (1) | 0.006 (1) |
N26 | 0.050 (2) | 0.064 (2) | 0.044 (2) | −0.005 (1) | 0.002 (1) | 0.009 (2) |
C1 | 0.040 (2) | 0.036 (2) | 0.054 (2) | −0.003 (1) | −0.004 (2) | −0.007 (2) |
C2 | 0.031 (2) | 0.046 (2) | 0.051 (2) | 0.003 (1) | −0.001 (1) | −0.010 (2) |
C3 | 0.038 (2) | 0.056 (2) | 0.061 (2) | 0.000 (2) | −0.003 (2) | −0.011 (2) |
C4 | 0.047 (2) | 0.076 (3) | 0.057 (3) | 0.009 (2) | −0.006 (2) | −0.019 (2) |
C5 | 0.056 (2) | 0.078 (3) | 0.054 (2) | 0.010 (2) | −0.000 (2) | −0.000 (2) |
C6 | 0.057 (2) | 0.057 (2) | 0.054 (2) | 0.002 (2) | 0.004 (2) | 0.000 (2) |
C7 | 0.039 (2) | 0.043 (2) | 0.050 (2) | 0.005 (1) | 0.004 (2) | −0.004 (2) |
C8 | 0.041 (2) | 0.034 (2) | 0.051 (2) | 0.001 (1) | 0.000 (2) | 0.000 (2) |
C9 | 0.046 (2) | 0.048 (2) | 0.061 (2) | −0.002 (2) | 0.012 (2) | −0.004 (2) |
C10 | 0.039 (2) | 0.046 (2) | 0.069 (2) | −0.009 (2) | 0.003 (2) | 0.005 (2) |
C11 | 0.043 (2) | 0.032 (2) | 0.047 (2) | −0.002 (1) | −0.004 (2) | 0.006 (1) |
C12 | 0.043 (2) | 0.042 (2) | 0.047 (2) | −0.002 (1) | 0.002 (2) | −0.000 (2) |
C13 | 0.036 (2) | 0.042 (2) | 0.054 (2) | −0.002 (1) | 0.005 (2) | −0.000 (2) |
C14 | 0.059 (2) | 0.043 (2) | 0.056 (2) | −0.014 (2) | −0.008 (2) | 0.011 (2) |
C15 | 0.051 (2) | 0.042 (2) | 0.050 (2) | −0.011 (2) | −0.004 (2) | 0.003 (2) |
C16 | 0.055 (2) | 0.053 (2) | 0.059 (2) | −0.009 (2) | −0.002 (2) | 0.005 (2) |
C17 | 0.061 (2) | 0.044 (2) | 0.072 (3) | −0.015 (2) | −0.009 (2) | 0.006 (2) |
C18 | 0.055 (2) | 0.046 (2) | 0.060 (2) | −0.004 (2) | −0.005 (2) | 0.006 (2) |
C19 | 0.052 (2) | 0.050 (2) | 0.073 (3) | −0.000 (2) | −0.007 (2) | 0.008 (2) |
C20 | 0.051 (2) | 0.075 (3) | 0.068 (3) | −0.003 (2) | −0.002 (2) | 0.020 (2) |
C21 | 0.057 (2) | 0.085 (3) | 0.090 (3) | −0.002 (2) | −0.012 (2) | 0.006 (2) |
C22 | 0.079 (3) | 0.145 (5) | 0.088 (4) | −0.009 (3) | −0.024 (3) | −0.004 (3) |
C23 | 0.039 (2) | 0.039 (2) | 0.037 (2) | −0.004 (1) | −0.004 (1) | 0.004 (1) |
C24 | 0.038 (2) | 0.044 (2) | 0.045 (2) | −0.000 (1) | −0.007 (1) | −0.001 (2) |
C25 | 0.058 (2) | 0.045 (2) | 0.063 (2) | −0.005 (2) | −0.001 (2) | 0.005 (2) |
C26 | 0.071 (3) | 0.038 (2) | 0.095 (3) | 0.003 (2) | −0.009 (2) | −0.002 (2) |
C27 | 0.073 (3) | 0.046 (2) | 0.082 (3) | 0.011 (2) | −0.002 (2) | −0.016 (2) |
C28 | 0.061 (2) | 0.062 (3) | 0.065 (3) | 0.013 (2) | 0.003 (2) | −0.009 (2) |
C29 | 0.041 (2) | 0.048 (2) | 0.052 (2) | 0.006 (2) | −0.004 (2) | −0.001 (2) |
C30 | 0.043 (2) | 0.053 (2) | 0.040 (2) | 0.003 (2) | 0.003 (1) | −0.001 (2) |
C31 | 0.044 (2) | 0.063 (2) | 0.069 (2) | 0.012 (2) | 0.006 (2) | 0.011 (2) |
C32 | 0.038 (2) | 0.071 (3) | 0.066 (2) | 0.001 (2) | 0.007 (2) | 0.013 (2) |
C33 | 0.041 (2) | 0.055 (2) | 0.038 (2) | −0.003 (2) | 0.000 (1) | 0.004 (2) |
C34 | 0.042 (2) | 0.051 (2) | 0.053 (2) | 0.006 (2) | 0.003 (2) | 0.007 (2) |
C35 | 0.037 (2) | 0.054 (2) | 0.051 (2) | 0.000 (2) | 0.002 (2) | 0.004 (2) |
C36 | 0.044 (2) | 0.058 (2) | 0.055 (2) | −0.002 (2) | −0.001 (2) | 0.007 (2) |
C37 | 0.041 (2) | 0.049 (2) | 0.049 (2) | −0.008 (2) | 0.006 (2) | 0.005 (2) |
C38 | 0.050 (2) | 0.067 (3) | 0.058 (2) | −0.008 (2) | 0.006 (2) | −0.005 (2) |
C39 | 0.042 (2) | 0.055 (2) | 0.054 (2) | −0.003 (2) | 0.005 (2) | 0.012 (2) |
C40 | 0.046 (2) | 0.060 (2) | 0.049 (2) | −0.007 (2) | 0.009 (2) | 0.003 (2) |
C41 | 0.060 (2) | 0.076 (3) | 0.054 (2) | 0.000 (2) | 0.004 (2) | −0.005 (2) |
C42 | 0.068 (2) | 0.072 (3) | 0.064 (3) | 0.003 (2) | 0.007 (2) | −0.012 (2) |
C43 | 0.107 (4) | 0.079 (3) | 0.110 (4) | −0.008 (3) | 0.025 (3) | −0.024 (3) |
C44 | 0.191 (7) | 0.104 (5) | 0.220 (8) | −0.039 (5) | 0.060 (6) | −0.050 (5) |
K1—O53 | 2.860 (3) | C32—C33 | 1.372 (5) |
K1—O54 | 2.746 (3) | C33—C34 | 1.387 (4) |
K1—O57i | 2.804 (3) | C33—C36 | 1.508 (5) |
K1—N11 | 2.921 (3) | C34—C35 | 1.372 (5) |
K1—N12 | 2.884 (3) | C37—C38 | 1.482 (5) |
K1—N22 | 2.804 (3) | C37—C39 | 1.350 (5) |
K2—O53 | 2.693 (4) | C40—C41 | 1.483 (5) |
K2—O54 | 2.830 (3) | C41—C42 | 1.527 (5) |
K2—O55 | 2.798 (4) | C42—C43 | 1.508 (6) |
K2—O56 | 2.728 (4) | C43—C44 | 1.452 (9) |
K2—O57 | 2.682 (4) | O51—H511 | 0.9872 |
Cl1—C17 | 1.718 (4) | O52—H521 | 0.9718 |
Cl2—C39 | 1.728 (4) | O53—H531 | 0.9027 |
O51—C16 | 1.430 (4) | O53—H532 | 0.8684 |
O52—C38 | 1.415 (4) | O54—H541 | 0.9155 |
O57—K1ii | 2.804 (3) | O54—H542 | 0.9262 |
N11—N12 | 1.349 (4) | O55—H551 | 0.9581 |
N11—C1 | 1.331 (4) | O55—H552 | 0.9582 |
N12—N13 | 1.304 (4) | O56—H561 | 0.9578 |
N13—N14 | 1.350 (4) | O56—H562 | 0.9021 |
N14—C1 | 1.323 (4) | O57—H571 | 0.9111 |
N15—C14 | 1.468 (4) | O57—H572 | 0.9382 |
N15—C15 | 1.395 (4) | O58—H581 | 0.9388 |
N15—C18 | 1.350 (4) | O58—H582 | 0.9548 |
N16—C17 | 1.359 (5) | O59—H591 | 0.9464 |
N16—C18 | 1.323 (5) | O59—H592 | 0.9157 |
N21—N22 | 1.353 (4) | C3—H3 | 0.9800 |
N21—C23 | 1.335 (4) | C4—H4 | 0.9800 |
N22—N23 | 1.313 (4) | C5—H5 | 0.9800 |
N23—N24 | 1.343 (4) | C6—H6 | 0.9800 |
N24—C23 | 1.338 (4) | C9—H9 | 0.9800 |
N25—C36 | 1.460 (4) | C10—H10 | 0.9800 |
N25—C37 | 1.394 (4) | C12—H12 | 0.9800 |
N25—C40 | 1.363 (4) | C13—H13 | 0.9800 |
N26—C39 | 1.350 (5) | C14—H141 | 0.9700 |
N26—C40 | 1.326 (5) | C14—H142 | 0.9700 |
C1—C2 | 1.477 (5) | C16—H161 | 0.9700 |
C2—C3 | 1.384 (5) | C16—H162 | 0.9700 |
C2—C7 | 1.401 (4) | C19—H191 | 0.9700 |
C3—C4 | 1.383 (5) | C19—H192 | 0.9700 |
C4—C5 | 1.369 (6) | C20—H201 | 0.9700 |
C5—C6 | 1.385 (5) | C20—H202 | 0.9700 |
C6—C7 | 1.391 (5) | C21—H211 | 0.9700 |
C7—C8 | 1.499 (4) | C21—H212 | 0.9700 |
C8—C9 | 1.391 (4) | C22—H221 | 0.9600 |
C8—C13 | 1.383 (4) | C22—H222 | 0.9600 |
C9—C10 | 1.381 (5) | C22—H223 | 0.9600 |
C10—C11 | 1.371 (5) | C25—H25 | 0.9800 |
C11—C12 | 1.389 (4) | C26—H26 | 0.9800 |
C11—C14 | 1.508 (5) | C27—H27 | 0.9800 |
C12—C13 | 1.382 (4) | C28—H28 | 0.9800 |
C15—C16 | 1.482 (5) | C31—H31 | 0.9800 |
C15—C17 | 1.355 (5) | C32—H32 | 0.9800 |
C18—C19 | 1.486 (5) | C34—H34 | 0.9800 |
C19—C20 | 1.525 (5) | C35—H35 | 0.9800 |
C20—C21 | 1.494 (5) | C36—H361 | 0.9700 |
C21—C22 | 1.495 (6) | C36—H362 | 0.9700 |
C23—C24 | 1.472 (4) | C38—H381 | 0.9700 |
C24—C25 | 1.394 (5) | C38—H382 | 0.9700 |
C24—C29 | 1.401 (5) | C41—H411 | 0.9700 |
C25—C26 | 1.379 (5) | C41—H412 | 0.9700 |
C26—C27 | 1.377 (6) | C42—H421 | 0.9700 |
C27—C28 | 1.383 (6) | C42—H422 | 0.9700 |
C28—C29 | 1.404 (5) | C43—H431 | 0.9700 |
C29—C30 | 1.476 (5) | C43—H432 | 0.9700 |
C30—C31 | 1.391 (5) | C44—H441 | 0.9600 |
C30—C35 | 1.394 (5) | C44—H442 | 0.9600 |
C31—C32 | 1.381 (5) | C44—H443 | 0.9600 |
K2···N12ii | 3.595 (3) | C6···H9 | 2.8347 |
K2···N16iii | 3.457 (3) | C6···H221 | 3.4638 |
Cl1···N11iv | 3.344 (3) | C6···H223xii | 3.4892 |
Cl1···N12iv | 3.221 (3) | C7···H3 | 3.2858 |
Cl1···N16 | 2.667 (3) | C7···H5 | 3.3038 |
Cl1···C15 | 2.756 (3) | C7···H6 | 2.0602 |
Cl1···C16 | 3.362 (4) | C7···H9 | 2.6608 |
Cl2···N26 | 2.679 (3) | C7···H13 | 2.6840 |
Cl2···C37 | 2.749 (3) | C7···H581 | 3.0981 |
Cl2···C38 | 3.383 (4) | C7···H582 | 3.3268 |
O51···N15 | 3.339 (3) | C8···H6 | 2.6211 |
O51···N23 | 3.572 (4) | C8···H9 | 2.0602 |
O51···N24 | 2.863 (3) | C8···H10 | 3.2881 |
O51···C15 | 2.444 (4) | C8···H12 | 3.2878 |
O51···C17 | 3.391 (4) | C8···H13 | 2.0498 |
O52···O57i | 2.744 (4) | C8···H201 | 3.4454 |
O52···N13ii | 3.394 (4) | C8···H581 | 3.0521 |
O52···N14ii | 2.740 (4) | C9···H6 | 2.7732 |
O52···N25 | 3.075 (4) | C9···H10 | 2.0492 |
O52···C36 | 3.194 (4) | C9···H13 | 3.2708 |
O52···C37 | 2.434 (4) | C9···H201 | 3.1601 |
O53···O56i | 3.030 (5) | C9···H542 | 3.3713 |
O53···O57i | 3.418 (5) | C9···H581 | 3.2222 |
O53···N13ii | 2.897 (5) | C9···H582 | 3.5142 |
O54···O55 | 3.506 (4) | C10···H9 | 2.0530 |
O54···O57 | 3.354 (4) | C10···H12 | 3.2660 |
O54···O58 | 2.792 (4) | C10···H141 | 2.7787 |
O54···O59 | 2.789 (5) | C10···H142 | 3.2865 |
O55···O58 | 2.790 (4) | C10···H201 | 2.8827 |
O55···N16iii | 2.766 (4) | C10···H441vii | 3.4340 |
O55···C36ii | 3.310 (4) | C10···H542 | 3.5133 |
O55···C38ii | 3.377 (4) | C11···H9 | 3.2738 |
O56···O53ii | 3.030 (5) | C11···H10 | 2.0425 |
O56···N12ii | 3.319 (5) | C11···H12 | 2.0600 |
O57···O52ii | 2.744 (4) | C11···H13 | 3.2849 |
O57···O53ii | 3.418 (5) | C11···H141 | 2.0333 |
O57···O59 | 2.919 (5) | C11···H142 | 2.0362 |
O58···N11 | 3.087 (4) | C11···H191 | 2.7758 |
O58···N26v | 2.804 (4) | C11···H201 | 2.8925 |
O58···C7 | 3.583 (4) | C12···H10 | 3.2678 |
O58···C8 | 3.554 (4) | C12···H13 | 2.0530 |
O58···C9 | 3.392 (4) | C12···H141 | 3.0793 |
O59···N21ii | 2.830 (4) | C12···H142 | 2.5028 |
O59···N22ii | 3.565 (4) | C12···H191 | 2.7805 |
O59···N23 | 2.854 (5) | C12···H201 | 3.2052 |
N11···Cl1iii | 3.344 (3) | C12···H211 | 3.3987 |
N11···N13 | 2.159 (4) | C12···H591i | 3.5283 |
N11···N14 | 2.189 (4) | C13···H9 | 3.2710 |
N11···C2 | 2.504 (4) | C13···H12 | 2.0560 |
N11···C7 | 3.130 (4) | C13···H35i | 3.4490 |
N11···C8 | 3.093 (4) | C13···H201 | 3.4618 |
N11···C13 | 3.105 (4) | C13···H211 | 3.3636 |
N12···K2i | 3.595 (3) | C14···H10 | 2.6912 |
N12···Cl1iii | 3.221 (3) | C14···H12 | 2.6446 |
N12···O56i | 3.319 (5) | C14···H25 | 3.5518 |
N12···N14 | 2.165 (4) | C14···H162 | 2.8580 |
N12···C1 | 2.131 (5) | C14···H191 | 2.6878 |
N12···C2 | 3.573 (4) | C14···H201 | 3.5656 |
N13···O52i | 3.394 (4) | C14···H511 | 3.2497 |
N13···O53i | 2.897 (5) | C15···H10 | 3.3594 |
N13···C1 | 2.124 (5) | C15···H25 | 3.5974 |
N13···C2 | 3.551 (4) | C15···H141 | 2.5901 |
N14···O52i | 2.740 (4) | C15···H142 | 3.1410 |
N14···C2 | 2.459 (4) | C15···H161 | 1.9944 |
N14···C3 | 2.948 (5) | C15···H162 | 2.0053 |
N15···N16 | 2.204 (4) | C15···H441vii | 3.5649 |
N15···C10 | 3.056 (4) | C15···H511 | 2.8054 |
N15···C11 | 2.486 (4) | C16···H141 | 2.6755 |
N15···C12 | 3.565 (4) | C16···H511 | 1.9461 |
N15···C16 | 2.571 (4) | C17···H161 | 2.6891 |
N15···C17 | 2.151 (4) | C17···H162 | 3.2498 |
N15···C19 | 2.520 (4) | C17···H432vii | 3.1867 |
N15···C20 | 3.437 (4) | C17···H441vii | 3.3866 |
N16···K2iv | 3.457 (3) | C17···H552iv | 2.9009 |
N16···O55iv | 2.766 (4) | C18···H561iv | 3.4050 |
N16···C15 | 2.266 (4) | C18···H141 | 3.2608 |
N16···C19 | 2.475 (4) | C18···H142 | 2.7559 |
N16···C20 | 3.230 (5) | C18···H191 | 2.0196 |
N21···O59i | 2.830 (4) | C18···H192 | 2.0152 |
N21···N23 | 2.175 (4) | C18···H201 | 2.6748 |
N21···N24 | 2.212 (4) | C18···H202 | 2.7108 |
N21···C14 | 3.416 (4) | C18···H441vii | 3.3893 |
N21···C24 | 2.498 (4) | C18···H552iv | 2.8847 |
N21···C29 | 3.130 (4) | C19···H561iv | 3.0539 |
N21···C30 | 3.067 (4) | C19···H12 | 3.5618 |
N21···C35 | 3.111 (4) | C19···H142 | 3.0478 |
N22···O59i | 3.565 (4) | C19···H201 | 2.0517 |
N22···N24 | 2.171 (4) | C19···H202 | 2.0493 |
N22···C14 | 3.313 (4) | C19···H211 | 2.6960 |
N22···C23 | 2.126 (4) | C19···H212 | 2.7128 |
N22···C24 | 3.563 (4) | C19···H552iv | 3.3087 |
N23···C12ii | 3.456 (4) | C20···H5xii | 3.5326 |
N23···C14 | 3.272 (4) | C20···H191 | 2.0503 |
N23···C23 | 2.124 (4) | C20···H192 | 2.0532 |
N23···C24 | 3.545 (4) | C20···H211 | 2.0169 |
N24···C12ii | 3.345 (4) | C20···H212 | 2.0185 |
N24···C14 | 3.332 (4) | C20···H221 | 2.5249 |
N24···C16 | 3.553 (4) | C20···H222 | 3.2854 |
N24···C24 | 2.466 (4) | C20···H223 | 2.9266 |
N24···C25 | 3.006 (4) | C20···H441vii | 3.4756 |
N25···N26 | 2.215 (4) | C21···H191 | 2.7003 |
N25···C4vi | 3.384 (4) | C21···H192 | 2.7421 |
N25···C33 | 2.511 (4) | C21···H201 | 2.0199 |
N25···C34 | 2.995 (4) | C21···H202 | 2.0186 |
N25···C38 | 2.538 (5) | C21···H221 | 2.0126 |
N25···C39 | 2.157 (4) | C21···H222 | 2.0367 |
N25···C41 | 2.518 (5) | C21···H223 | 2.0295 |
N25···C42 | 3.421 (5) | C21···H382xiii | 3.5689 |
N26···O58vi | 2.804 (4) | C22···H6xii | 3.4323 |
N26···C4ii | 3.379 (4) | C22···H35i | 3.5562 |
N26···C37 | 2.256 (4) | C22···H201 | 2.6824 |
N26···C41 | 2.487 (5) | C22···H202 | 2.7083 |
N26···C42 | 3.244 (5) | C22···H211 | 2.0152 |
C1···C3 | 2.447 (5) | C22···H212 | 2.0282 |
C1···C7 | 2.532 (5) | C22···H443i | 3.3251 |
C1···C8 | 3.040 (4) | C23···H25 | 2.6181 |
C1···C13 | 3.155 (4) | C23···H35 | 2.8666 |
C2···C4 | 2.415 (5) | C23···H141 | 2.9494 |
C2···C5 | 2.780 (5) | C23···H142 | 2.9591 |
C2···C6 | 2.399 (5) | C23···H211ii | 3.3634 |
C2···C8 | 2.556 (4) | C23···H511 | 2.8836 |
C2···C13 | 3.159 (4) | C23···H592i | 3.0528 |
C3···C5 | 2.376 (5) | C24···H25 | 2.0628 |
C3···C6 | 2.740 (5) | C24···H26 | 3.2999 |
C3···C7 | 2.402 (5) | C24···H28 | 3.2891 |
C3···C39i | 3.457 (5) | C24···H35 | 3.0620 |
C3···C40v | 3.494 (5) | C24···H142 | 3.5515 |
C3···C41v | 3.584 (5) | C24···H161i | 3.1770 |
C4···N25v | 3.384 (4) | C24···H211ii | 3.0513 |
C4···N26i | 3.379 (4) | C24···H212ii | 3.4163 |
C4···C6 | 2.386 (5) | C24···H511 | 3.4527 |
C4···C7 | 2.793 (5) | C25···H26 | 2.0580 |
C4···C39i | 3.593 (5) | C25···H27 | 3.2751 |
C4···C40v | 3.386 (5) | C25···H142 | 3.5825 |
C5···C7 | 2.420 (5) | C25···H161i | 3.1830 |
C5···C37v | 3.432 (5) | C25···H211ii | 3.4108 |
C5···C39v | 3.436 (5) | C25···H212ii | 3.2507 |
C6···C8 | 2.477 (5) | C25···H511 | 3.1715 |
C6···C9 | 3.013 (5) | C26···H25 | 2.0456 |
C6···C13 | 3.592 (5) | C26···H27 | 2.0556 |
C6···C39v | 3.544 (5) | C26···H28 | 3.2691 |
C7···C9 | 2.501 (5) | C26···H161i | 3.1762 |
C7···C13 | 2.516 (5) | C26···H212ii | 3.2183 |
C8···C10 | 2.407 (4) | C26···H382iv | 3.1704 |
C8···C11 | 2.789 (4) | C27···H25 | 3.2677 |
C8···C12 | 2.405 (4) | C27···H26 | 2.0455 |
C9···C11 | 2.392 (5) | C27···H28 | 2.0506 |
C9···C12 | 2.756 (5) | C27···H161i | 3.1647 |
C9···C13 | 2.384 (5) | C27···H212ii | 3.3266 |
C10···C12 | 2.380 (5) | C27···H382iv | 3.2344 |
C10···C13 | 2.752 (4) | C27···H432xiv | 3.3496 |
C10···C14 | 2.519 (5) | C28···H26 | 3.2707 |
C11···C13 | 2.401 (4) | C28···H27 | 2.0551 |
C11···C18 | 3.156 (5) | C28···H31 | 2.8534 |
C11···C19 | 3.240 (5) | C28···H161i | 3.1428 |
C11···C20 | 3.515 (5) | C28···H212ii | 3.4760 |
C12···N23i | 3.456 (4) | C28···H222ii | 3.5521 |
C12···N24i | 3.345 (4) | C28···H431xiv | 3.5538 |
C12···C14 | 2.493 (5) | C28···H432xiv | 3.1215 |
C12···C19 | 3.514 (5) | C29···H25 | 3.3017 |
C14···C15 | 2.546 (5) | C29···H27 | 3.3131 |
C14···C16 | 3.131 (5) | C29···H28 | 2.0660 |
C14···C17 | 3.582 (5) | C29···H31 | 2.6382 |
C14···C18 | 2.513 (5) | C29···H35 | 2.7058 |
C14···C19 | 3.079 (5) | C29···H161i | 3.1527 |
C14···C23 | 3.405 (4) | C29···H211ii | 3.3063 |
C15···C18 | 2.225 (5) | C29···H212ii | 3.5462 |
C16···C17 | 2.577 (5) | C29···H222ii | 3.4252 |
C17···C18 | 2.121 (5) | C30···H28 | 2.6266 |
C17···C19 | 3.562 (5) | C30···H31 | 2.0555 |
C18···C20 | 2.510 (5) | C30···H32 | 3.2887 |
C19···C21 | 2.534 (5) | C30···H34 | 3.2962 |
C20···C22 | 2.515 (6) | C30···H35 | 2.0542 |
C23···C25 | 2.463 (5) | C30···H222ii | 3.5471 |
C23···C29 | 2.510 (4) | C30···H592i | 3.3135 |
C23···C30 | 2.987 (4) | C31···H10i | 3.4175 |
C23···C35 | 3.147 (4) | C31···H28 | 2.8628 |
C24···C26 | 2.413 (5) | C31···H32 | 2.0442 |
C24···C27 | 2.785 (5) | C31···H35 | 3.2587 |
C24···C28 | 2.403 (5) | C31···H592i | 3.3592 |
C24···C30 | 2.532 (4) | C32···H31 | 2.0520 |
C24···C35 | 3.202 (4) | C32···H34 | 3.2506 |
C25···C27 | 2.386 (6) | C32···H361 | 2.9157 |
C25···C28 | 2.752 (5) | C32···H362 | 2.5356 |
C25···C29 | 2.417 (5) | C32···H411 | 3.3209 |
C26···C28 | 2.387 (6) | C32···H541i | 3.5517 |
C26···C29 | 2.800 (5) | C33···H31 | 3.2827 |
C27···C29 | 2.432 (5) | C33···H32 | 2.0399 |
C28···C30 | 2.478 (5) | C33···H34 | 2.0549 |
C28···C31 | 3.048 (5) | C33···H35 | 3.2791 |
C29···C31 | 2.481 (5) | C33···H361 | 2.0327 |
C29···C35 | 2.528 (5) | C33···H362 | 2.0270 |
C30···C32 | 2.413 (5) | C33···H411 | 2.9112 |
C30···C33 | 2.820 (5) | C33···H421 | 3.1440 |
C30···C34 | 2.417 (5) | C33···H571i | 3.5980 |
C31···C33 | 2.405 (5) | C34···H32 | 3.2519 |
C31···C34 | 2.745 (5) | C34···H35 | 2.0389 |
C31···C35 | 2.371 (5) | C34···H361 | 2.9412 |
C32···C34 | 2.362 (5) | C34···H362 | 3.2744 |
C32···C35 | 2.730 (5) | C34···H421 | 2.8561 |
C32···C36 | 2.485 (5) | C34···H521 | 3.5559 |
C33···C35 | 2.400 (5) | C34···H572i | 3.5275 |
C33···C40 | 3.277 (5) | C35···H31 | 3.2616 |
C33···C41 | 3.401 (5) | C35···H34 | 2.0430 |
C34···C36 | 2.546 (5) | C35···H222ii | 3.2830 |
C36···O55i | 3.310 (4) | C35···H421 | 3.4470 |
C36···C37 | 2.540 (5) | C36···H4vi | 3.2210 |
C36···C38 | 3.076 (5) | C36···H32 | 2.6293 |
C36···C39 | 3.575 (5) | C36···H34 | 2.7236 |
C36···C40 | 2.520 (5) | C36···H381 | 3.0410 |
C36···C41 | 3.075 (5) | C36···H411 | 2.6594 |
C37···C5vi | 3.432 (5) | C36···H551i | 3.2901 |
C37···C40 | 2.222 (5) | C37···H3ii | 2.9997 |
C38···O55i | 3.377 (4) | C37···H5vi | 3.2745 |
C38···C39 | 2.592 (5) | C37···H34 | 3.2368 |
C39···C3ii | 3.457 (5) | C37···H361 | 2.5852 |
C39···C4ii | 3.593 (5) | C37···H362 | 3.1470 |
C39···C5vi | 3.436 (5) | C37···H381 | 2.0134 |
C39···C6vi | 3.544 (5) | C37···H382 | 2.0052 |
C39···C40 | 2.119 (5) | C37···H521 | 2.6740 |
C39···C41 | 3.561 (5) | C38···H3ii | 3.5027 |
C40···C3vi | 3.494 (5) | C38···H5vi | 3.4578 |
C40···C4vi | 3.386 (5) | C38···H26iii | 3.5819 |
C40···C42 | 2.502 (5) | C38···H212ix | 3.3769 |
C41···C3vi | 3.584 (5) | C38···H361 | 2.6206 |
C41···C43 | 2.538 (6) | C38···H521 | 1.9656 |
C42···C44 | 2.493 (8) | C39···H3ii | 2.7831 |
K1···H531 | 3.3634 | C39···H4ii | 3.0733 |
K1···H532 | 3.0356 | C39···H5vi | 3.5386 |
K1···H541 | 3.2937 | C39···H381 | 3.1418 |
K1···H542 | 3.1650 | C39···H382 | 2.6936 |
K1···H571i | 2.8219 | C39···H582vi | 2.8681 |
K1···H572i | 2.7998 | C40···H4vi | 3.5805 |
K1···H581 | 3.4846 | C40···H4ii | 3.3106 |
K2···H561 | 3.0648 | C40···H34 | 3.3704 |
K2···H562 | 2.9993 | C40···H361 | 3.2566 |
K2···H531 | 2.8413 | C40···H362 | 2.6888 |
K2···H532 | 3.4811 | C40···H411 | 2.0070 |
K2···H541 | 3.2598 | C40···H412 | 2.0235 |
K2···H542 | 3.2671 | C40···H421 | 2.5831 |
K2···H551 | 3.1780 | C40···H422 | 2.8046 |
K2···H552 | 3.0193 | C40···H582vi | 2.8539 |
K2···H571 | 3.1780 | C41···H3vi | 3.4654 |
K2···H572 | 3.4739 | C41···H362 | 2.9357 |
Cl1···H27ii | 3.3713 | C41···H421 | 2.0536 |
Cl1···H161 | 2.9889 | C41···H422 | 2.0536 |
Cl1···H412vii | 3.2155 | C41···H431 | 2.6726 |
Cl1···H422vii | 3.5472 | C41···H432 | 2.7389 |
Cl1···H432vii | 3.1198 | C41···H582vi | 3.3188 |
Cl1···H552iv | 3.3422 | C42···H4ii | 3.5086 |
Cl1···H581iv | 3.4185 | C42···H411 | 2.0546 |
Cl2···H3ii | 3.0441 | C42···H412 | 2.0556 |
Cl2···H4ii | 3.5436 | C42···H431 | 2.0230 |
Cl2···H6vi | 3.5546 | C42···H432 | 2.0344 |
Cl2···H9vi | 3.1685 | C42···H441 | 2.9028 |
Cl2···H27iii | 3.3205 | C42···H442 | 3.2489 |
Cl2···H32viii | 3.4603 | C42···H443 | 2.4918 |
Cl2···H223ix | 3.3715 | C43···H28xiv | 3.0662 |
Cl2···H362viii | 3.4065 | C43···H411 | 2.6285 |
Cl2···H382 | 2.9422 | C43···H412 | 2.8309 |
Cl2···H411viii | 3.3988 | C43···H421 | 2.0384 |
Cl2···H582vi | 3.3506 | C43···H422 | 2.0284 |
O51···H12ii | 3.4782 | C43···H441 | 1.9713 |
O51···H25 | 2.8683 | C43···H442 | 1.9842 |
O51···H141 | 3.1075 | C43···H443 | 1.9822 |
O51···H142ii | 3.3309 | C44···H10xv | 3.5742 |
O51···H161 | 1.9613 | C44···H31xiv | 3.4976 |
O51···H162 | 1.9868 | C44···H222ii | 3.4742 |
O51···H191ii | 2.9286 | C44···H421 | 2.6660 |
O51···H192ii | 3.4715 | C44···H422 | 2.7033 |
O52···H3ii | 3.5458 | C44···H431 | 1.9915 |
O52···H26iii | 3.2947 | C44···H432 | 1.9778 |
O52···H34 | 3.0636 | H561···C18iii | 3.4050 |
O52···H361 | 2.6329 | H561···C19iii | 3.0539 |
O52···H381 | 1.9468 | H562···O53ii | 3.2105 |
O52···H382 | 1.9536 | H562···N12ii | 2.6386 |
O52···H531 | 3.3220 | H562···N13ii | 3.0272 |
O52···H532 | 3.5315 | H3···Cl2i | 3.0441 |
O52···H571i | 3.4004 | H3···O52i | 3.5458 |
O52···H572i | 2.2975 | H3···N26i | 3.3782 |
O53···H562i | 3.2105 | H3···C37i | 2.9997 |
O53···H26iii | 3.3218 | H3···C38i | 3.5027 |
O53···H572i | 3.0414 | H3···C39i | 2.7831 |
O54···H551 | 3.0854 | H3···C41v | 3.4654 |
O54···H571 | 3.0606 | H4···Cl2i | 3.5436 |
O54···H581 | 2.8999 | H4···O55xvi | 3.1831 |
O54···H591 | 2.9590 | H4···N25v | 3.2998 |
O55···H4x | 3.1831 | H4···N26i | 2.6699 |
O55···H5x | 3.2371 | H4···C36v | 3.2210 |
O55···H192iii | 3.4924 | H4···C39i | 3.0733 |
O55···H361ii | 2.5391 | H4···C40v | 3.5805 |
O55···H362ii | 3.2981 | H4···C40i | 3.3106 |
O55···H381ii | 2.4830 | H4···C42i | 3.5086 |
O55···H422v | 3.3670 | H5···O55xvi | 3.2371 |
O55···H542 | 3.1383 | H5···C20xii | 3.5326 |
O55···H581 | 3.4510 | H5···C37v | 3.2745 |
O55···H582 | 3.1719 | H5···C38v | 3.4578 |
O56···H192iii | 3.0956 | H5···C39v | 3.5386 |
O56···H531ii | 3.5461 | H6···Cl2v | 3.5546 |
O56···H532ii | 2.1919 | H6···C22xii | 3.4323 |
O57···H361ii | 3.2229 | H9···Cl2v | 3.1685 |
O57···H521ii | 3.2583 | H10···C31ii | 3.4175 |
O57···H531ii | 3.5037 | H10···C44vii | 3.5742 |
O57···H532ii | 3.0830 | H12···O51i | 3.4782 |
O57···H541 | 3.0270 | H12···O59i | 3.2070 |
O57···H592 | 3.0692 | H12···N23i | 2.6907 |
O58···H9 | 3.1420 | H12···N24i | 2.6400 |
O58···H362ii | 3.5698 | H13···N22i | 3.5991 |
O58···H412v | 3.4364 | H13···N23i | 3.0970 |
O58···H541 | 3.4654 | H13···N24i | 3.2475 |
O58···H542 | 1.9578 | H26···O52iv | 3.2947 |
O58···H551 | 1.8440 | H26···O53iv | 3.3218 |
O58···H552 | 3.2137 | H26···N13xiii | 2.7856 |
O59···H12ii | 3.2070 | H26···N14xiii | 3.1496 |
O59···H162 | 3.0795 | H26···C38iv | 3.5819 |
O59···H541 | 1.9146 | H27···Cl1i | 3.3713 |
O59···H542 | 3.3952 | H27···Cl2iv | 3.3205 |
O59···H571 | 2.0549 | H28···C43xiv | 3.0662 |
O59···H572 | 3.4437 | H31···C44xiv | 3.4976 |
N11···H13 | 2.9719 | H32···Cl2xvii | 3.4603 |
N11···H581 | 2.1514 | H34···N14ii | 3.3720 |
N11···H582 | 3.4987 | H34···C2ii | 3.3009 |
N12···H562i | 2.6386 | H34···C3ii | 3.1978 |
N12···H531i | 3.0257 | H35···C13ii | 3.4490 |
N12···H581 | 3.2885 | H35···C22ii | 3.5562 |
N13···H562i | 3.0272 | H142···O51i | 3.3309 |
N13···H26ix | 2.7856 | H161···C24ii | 3.1770 |
N13···H521i | 2.6311 | H161···C25ii | 3.1830 |
N13···H531i | 2.0315 | H161···C26ii | 3.1762 |
N13···H532i | 3.4152 | H161···C27ii | 3.1647 |
N13···H572xi | 3.5923 | H161···C28ii | 3.1428 |
N14···H3 | 2.6839 | H161···C29ii | 3.1527 |
N14···H13 | 3.3727 | H191···O51i | 2.9286 |
N14···H26ix | 3.1496 | H191···N24i | 3.3953 |
N14···H34i | 3.3720 | H192···O51i | 3.4715 |
N14···H521i | 1.7994 | H192···O55iv | 3.4924 |
N14···H531i | 2.9498 | H192···O56iv | 3.0956 |
N14···H572xi | 3.4144 | H202···C5xii | 3.5094 |
N15···H10 | 2.9081 | H211···N24i | 3.2163 |
N15···H25 | 3.5414 | H211···C23i | 3.3634 |
N15···H141 | 1.9967 | H211···C24i | 3.0513 |
N15···H142 | 2.0051 | H211···C25i | 3.4108 |
N15···H161 | 3.2770 | H211···C29i | 3.3063 |
N15···H162 | 2.6972 | H212···C24i | 3.4163 |
N15···H191 | 2.6148 | H212···C25i | 3.2507 |
N15···H192 | 3.2032 | H212···C26i | 3.2183 |
N15···H201 | 3.2567 | H212···C27i | 3.3266 |
N15···H441vii | 3.5444 | H212···C28i | 3.4760 |
N15···H511 | 3.3133 | H212···C29i | 3.5462 |
N16···H191 | 3.2214 | H212···C38xiii | 3.3769 |
N16···H192 | 2.6327 | H222···C28i | 3.5521 |
N16···H201 | 3.4964 | H222···C29i | 3.4252 |
N16···H202 | 3.0193 | H222···C30i | 3.5471 |
N16···H422vii | 3.4478 | H222···C35i | 3.2830 |
N16···H441vii | 3.3114 | H222···C44i | 3.4742 |
N16···H551iv | 3.2424 | H223···Cl2xiii | 3.3715 |
N16···H552iv | 1.8727 | H223···C6xii | 3.4892 |
N21···H35 | 3.0978 | H361···O55i | 2.5391 |
N21···H141 | 3.0515 | H361···O57i | 3.2229 |
N21···H142 | 2.9500 | H362···Cl2xvii | 3.4065 |
N21···H571i | 3.0970 | H362···O55i | 3.2981 |
N21···H572i | 3.5925 | H362···O58i | 3.5698 |
N21···H591i | 3.4070 | H362···C4vi | 3.1722 |
N21···H592i | 1.9334 | H381···O55i | 2.4830 |
N22···H13ii | 3.5991 | H381···C5vi | 3.5675 |
N22···H141 | 2.7032 | H382···C21ix | 3.5689 |
N22···H142 | 3.2264 | H382···C26iii | 3.1704 |
N22···H571i | 3.2550 | H382···C27iii | 3.2344 |
N22···H572i | 3.3382 | H411···Cl2xvii | 3.3988 |
N22···H591 | 2.8168 | H411···C3vi | 3.5524 |
N22···H592i | 2.8117 | H412···Cl1xv | 3.2155 |
N23···H12ii | 2.6907 | H412···O58vi | 3.4364 |
N23···H13ii | 3.0970 | H412···C2vi | 3.4615 |
N23···H141 | 2.4042 | H412···C3vi | 3.1496 |
N23···H142 | 3.4062 | H421···C4ii | 3.2925 |
N23···H162 | 3.2473 | H421···C5ii | 3.4129 |
N23···H511 | 2.6764 | H422···Cl1xv | 3.5472 |
N23···H541 | 3.4697 | H422···O55vi | 3.3670 |
N23···H591 | 1.9092 | H422···N16xv | 3.4478 |
N23···H592 | 3.4107 | H422···C4ii | 3.3545 |
N24···H12ii | 2.6400 | H422···C5ii | 3.4264 |
N24···H13ii | 3.2475 | H431···C28xiv | 3.5538 |
N24···H25 | 2.8017 | H432···Cl1xv | 3.1198 |
N24···H35 | 3.3975 | H432···C17xv | 3.1867 |
N24···H141 | 2.5784 | H432···C27xiv | 3.3496 |
N24···H142 | 3.2601 | H432···C28xiv | 3.1215 |
N24···H162 | 3.2986 | H441···N15xv | 3.5444 |
N24···H191ii | 3.3953 | H441···N16xv | 3.3114 |
N24···H211ii | 3.2163 | H441···C10xv | 3.4340 |
N24···H511 | 1.8779 | H441···C15xv | 3.5649 |
N24···H591 | 2.9390 | H441···C17xv | 3.3866 |
N25···H4vi | 3.2998 | H441···C18xv | 3.3893 |
N25···H34 | 2.7207 | H441···C20xv | 3.4756 |
N25···H361 | 1.9867 | H443···C22ii | 3.3251 |
N25···H362 | 1.9814 | H521···O57i | 3.2583 |
N25···H381 | 2.7993 | H521···N13ii | 2.6311 |
N25···H382 | 3.2963 | H521···N14ii | 1.7994 |
N25···H411 | 2.5917 | H521···C1ii | 2.9584 |
N25···H412 | 3.2169 | H521···C2ii | 3.5474 |
N25···H421 | 3.1766 | H521···C3ii | 3.4087 |
N25···H521 | 3.3751 | H531···O56i | 3.5461 |
N26···H3ii | 3.3783 | H531···O57i | 3.5037 |
N26···H4ii | 2.6699 | H531···N12ii | 3.0257 |
N26···H411 | 3.2210 | H531···N13ii | 2.0315 |
N26···H412 | 2.6622 | H531···N14ii | 2.9498 |
N26···H421 | 3.3632 | H532···O56i | 2.1919 |
N26···H422 | 3.1495 | H532···O57i | 3.0830 |
N26···H551vi | 3.5394 | H532···N13ii | 3.4152 |
N26···H581vi | 3.2299 | H541···C32ii | 3.5517 |
N26···H582vi | 1.8540 | H551···N16iii | 3.2424 |
C1···H3 | 2.5845 | H551···N26v | 3.5394 |
C1···H13 | 2.7735 | H551···C36ii | 3.2901 |
C1···H521i | 2.9584 | H552···Cl1iii | 3.3422 |
C1···H581 | 2.8361 | H552···N16iii | 1.8727 |
C2···H3 | 2.0486 | H552···C17iii | 2.9009 |
C2···H4 | 3.2965 | H552···C18iii | 2.8847 |
C2···H6 | 3.2880 | H552···C19iii | 3.3087 |
C2···H13 | 2.9521 | H571···K1ii | 2.8219 |
C2···H34i | 3.3009 | H571···O52ii | 3.4004 |
C2···H412v | 3.4615 | H571···N21ii | 3.0970 |
C2···H521i | 3.5474 | H571···N22ii | 3.2550 |
C2···H581 | 3.0350 | H571···C33ii | 3.5980 |
C2···H582 | 3.4453 | H572···K1ii | 2.7998 |
C3···H4 | 2.0577 | H572···O52ii | 2.2975 |
C3···H5 | 3.2624 | H572···O53ii | 3.0414 |
C3···H34i | 3.1978 | H572···N13xviii | 3.5923 |
C3···H411v | 3.5524 | H572···N14xviii | 3.4144 |
C3···H412v | 3.1496 | H572···N21ii | 3.5925 |
C3···H521i | 3.4087 | H572···N22ii | 3.3382 |
C4···H3 | 2.0483 | H572···C34ii | 3.5275 |
C4···H5 | 2.0408 | H581···Cl1iii | 3.4185 |
C4···H6 | 3.2641 | H581···N26v | 3.2299 |
C4···H362v | 3.1722 | H582···Cl2v | 3.3506 |
C4···H421i | 3.2925 | H582···N26v | 1.8540 |
C4···H422i | 3.3545 | H582···C39v | 2.8681 |
C5···H3 | 3.2575 | H582···C40v | 2.8539 |
C5···H4 | 2.0483 | H582···C41v | 3.3188 |
C5···H6 | 2.0492 | H591···N21ii | 3.4070 |
C5···H202xii | 3.5094 | H591···C12ii | 3.5283 |
C5···H381v | 3.5675 | H592···N21ii | 1.9334 |
C5···H421i | 3.4129 | H592···N22ii | 2.8117 |
C5···H422i | 3.4264 | H592···C23ii | 3.0528 |
C6···H4 | 3.2752 | H592···C30ii | 3.3135 |
C6···H5 | 2.0616 | H592···C31ii | 3.3592 |
O54—K1—O53 | 81.22 (9) | C39—C37—C38 | 132.4 (3) |
O57i—K1—O53 | 74.2 (1) | C40—C41—C42 | 112.5 (3) |
N11—K1—O53 | 101.15 (9) | C41—C42—C43 | 113.5 (3) |
N12—K1—O53 | 88.54 (9) | C42—C43—C44 | 114.7 (5) |
N22—K1—O53 | 112.31 (9) | K1—O53—H531 | 116.6464 |
K1—O53—K2 | 98.3 (1) | K1—O53—H532 | 93.2171 |
O57i—K1—O54 | 147.4 (1) | K1—O54—H541 | 119.4140 |
N11—K1—O54 | 91.87 (8) | K1—O54—H542 | 108.5476 |
N12—K1—O54 | 113.49 (9) | K1—O57i—H571i | 81.8219 |
N22—K1—O54 | 86.78 (9) | K1—O57i—H572i | 80.1356 |
K1—O54—K2 | 97.78 (9) | K2—O53—H531 | 90.0715 |
N11—K1—O57i | 113.41 (9) | K2—O53—H532 | 151.5479 |
N12—K1—O57i | 87.2 (1) | K2—O54—H541 | 110.0607 |
N22—K1—O57i | 83.2 (1) | K2—O54—H542 | 110.1386 |
K1—O57i—K2i | 109.7 (1) | K2—O55—H551 | 104.6277 |
K1—N11—N12 | 75.0 (2) | K2—O55—H552 | 93.9557 |
N12—K1—N11 | 26.87 (8) | K2—O56—H561 | 101.3900 |
N22—K1—N11 | 145.84 (9) | K2—O56—H562 | 98.6334 |
K1—N11—C1 | 156.6 (2) | K2—O57—H571 | 115.1568 |
K1—N12—N11 | 78.1 (2) | K2—O57—H572 | 142.5580 |
K1—N12—N13 | 155.7 (2) | O51—C16—H161 | 108.0975 |
N22—K1—N12 | 153.47 (9) | O51—C16—H162 | 110.2646 |
K1—N22—N21 | 118.0 (2) | H511—O51—C16 | 105.7834 |
K1—N22—N23 | 131.6 (2) | O52—C38—H381 | 107.9497 |
O54—K2—O53 | 82.7 (1) | O52—C38—H382 | 108.5267 |
O55—K2—O53 | 117.0 (1) | H521—O52—C38 | 109.4447 |
O56—K2—O53 | 103.2 (1) | H532—O53—H531 | 107.8392 |
O57—K2—O53 | 136.4 (1) | H542—O54—H541 | 110.1465 |
O55—K2—O54 | 77.05 (9) | H552—O55—H551 | 108.8613 |
O56—K2—O54 | 158.1 (1) | H562—O56—H561 | 109.8412 |
O57—K2—O54 | 74.9 (1) | H571—O57—K1ii | 81.8219 |
O56—K2—O55 | 117.0 (1) | H572—O57—K1ii | 80.1357 |
O57—K2—O55 | 94.0 (1) | H572—O57—H571 | 101.8178 |
O57—K2—O56 | 87.0 (1) | H582—O58—H581 | 107.0811 |
K2—O57—K1ii | 109.7 (1) | H592—O59—H591 | 118.1885 |
Cl1—C17—N16 | 119.7 (3) | N15—C14—H141 | 108.2179 |
Cl1—C17—C15 | 127.1 (3) | N15—C14—H142 | 108.9338 |
Cl2—C39—N26 | 120.5 (3) | N25—C36—H361 | 108.0125 |
Cl2—C39—C37 | 126.1 (3) | N25—C36—H362 | 107.5572 |
O51—C16—C15 | 114.1 (3) | C2—C3—H3 | 119.1486 |
O52—C38—C37 | 114.3 (3) | H3—C3—C4 | 119.2235 |
O57—K1ii—N12ii | 87.2 (1) | C3—C4—H4 | 120.1754 |
O57—K1ii—O53ii | 74.2 (1) | H4—C4—C5 | 120.4618 |
O57—K1ii—N22ii | 83.2 (1) | C4—C5—H5 | 119.6960 |
O57—K1ii—N11ii | 113.41 (9) | H5—C5—C6 | 120.3128 |
N11—N12—N13 | 108.9 (3) | C5—C6—H6 | 119.0571 |
C1—N11—N12 | 105.3 (3) | H6—C6—C7 | 119.6306 |
N11—C1—C2 | 126.1 (3) | C8—C9—H9 | 119.6372 |
N11—C1—N14 | 111.1 (3) | C8—C13—H13 | 119.3974 |
N12—N13—N14 | 109.4 (3) | H9—C9—C10 | 119.8662 |
N13—N14—C1 | 105.2 (3) | C9—C10—H10 | 119.4842 |
N14—C1—C2 | 122.8 (3) | H10—C10—C11 | 119.7299 |
N15—C14—C11 | 113.3 (3) | C11—C12—H12 | 119.8503 |
C15—N15—C14 | 125.5 (3) | C11—C14—H141 | 108.3144 |
C18—N15—C14 | 126.2 (3) | C11—C14—H142 | 108.5586 |
N15—C15—C16 | 126.6 (3) | H12—C12—C13 | 120.0174 |
N15—C15—C17 | 102.9 (3) | C12—C13—H13 | 119.7368 |
C18—N15—C15 | 108.3 (3) | H142—C14—H141 | 109.4641 |
N15—C18—N16 | 111.1 (3) | C15—C16—H161 | 106.9850 |
N15—C18—C19 | 125.3 (3) | C15—C16—H162 | 107.8634 |
N16—C17—C15 | 113.2 (3) | H162—C16—H161 | 109.4429 |
C18—N16—C17 | 104.5 (3) | C18—C19—H191 | 108.8381 |
N16—C18—C19 | 123.4 (3) | C18—C19—H192 | 108.4582 |
N21—N22—N23 | 109.3 (3) | H191—C19—C20 | 108.4510 |
C23—N21—N22 | 104.6 (2) | H192—C19—C20 | 108.6883 |
N21—C23—N24 | 111.7 (3) | C19—C20—H201 | 108.5596 |
N21—C23—C24 | 125.7 (3) | C19—C20—H202 | 108.3668 |
N22—N23—N24 | 109.6 (2) | H192—C19—H191 | 109.4507 |
N23—N24—C23 | 104.7 (2) | H201—C20—C21 | 108.2068 |
N24—C23—C24 | 122.6 (3) | H202—C20—C21 | 108.1103 |
C37—N25—C36 | 125.8 (3) | C20—C21—H211 | 107.9569 |
C40—N25—C36 | 126.4 (3) | C20—C21—H212 | 108.0948 |
N25—C36—C33 | 115.6 (3) | H202—C20—H201 | 109.4578 |
N25—C37—C38 | 123.9 (3) | C21—C22—H221 | 108.1627 |
N25—C37—C39 | 103.6 (3) | C21—C22—H222 | 110.2259 |
C40—N25—C37 | 107.4 (3) | H211—C21—C22 | 107.7838 |
N25—C40—N26 | 111.0 (3) | H212—C21—C22 | 108.8838 |
N25—C40—C41 | 124.4 (3) | C21—C22—H223 | 109.6051 |
N26—C39—C37 | 113.3 (3) | H212—C21—H211 | 109.4620 |
C40—N26—C39 | 104.7 (3) | H222—C22—H221 | 110.2955 |
N26—C40—C41 | 124.5 (3) | H223—C22—H221 | 109.4683 |
C1—C2—C7 | 123.2 (3) | H223—C22—H222 | 109.0681 |
C1—C2—C3 | 117.6 (3) | C24—C25—H25 | 119.6658 |
C7—C2—C3 | 119.2 (3) | H25—C25—C26 | 119.3278 |
C2—C3—C4 | 121.6 (3) | C25—C26—H26 | 120.5507 |
C2—C7—C8 | 123.5 (3) | H26—C26—C27 | 119.4441 |
C2—C7—C6 | 118.5 (3) | C26—C27—H27 | 120.4760 |
C3—C4—C5 | 119.4 (3) | H27—C27—C28 | 119.8319 |
C4—C5—C6 | 120.0 (3) | C27—C28—H28 | 119.3867 |
C5—C6—C7 | 121.3 (3) | H28—C28—C29 | 119.0716 |
C6—C7—C8 | 117.9 (3) | C30—C31—H31 | 119.2401 |
C7—C8—C13 | 121.6 (3) | C30—C35—H35 | 118.8388 |
C7—C8—C9 | 119.8 (3) | C31—C32—H32 | 118.9456 |
C13—C8—C9 | 118.5 (3) | H31—C31—C32 | 119.7449 |
C8—C9—C10 | 120.5 (3) | H32—C32—C33 | 119.3195 |
C8—C13—C12 | 120.9 (3) | C33—C34—H34 | 119.4564 |
C9—C10—C11 | 120.8 (3) | C33—C36—H361 | 108.2896 |
C10—C11—C12 | 119.2 (3) | C33—C36—H362 | 107.7973 |
C10—C11—C14 | 122.0 (3) | H34—C34—C35 | 119.6730 |
C11—C12—C13 | 120.1 (3) | C34—C35—H35 | 119.2770 |
C14—C11—C12 | 118.8 (3) | H362—C36—H361 | 109.4708 |
C17—C15—C16 | 130.5 (3) | C37—C38—H381 | 108.6052 |
C18—C19—C20 | 112.9 (3) | C37—C38—H382 | 107.9104 |
C19—C20—C21 | 114.1 (3) | H382—C38—H381 | 109.4660 |
C20—C21—C22 | 114.6 (3) | C40—C41—H411 | 108.0104 |
C23—C24—C25 | 118.5 (3) | C40—C41—H412 | 109.3947 |
C23—C24—C29 | 121.7 (3) | H411—C41—C42 | 108.6827 |
C29—C24—C25 | 119.8 (3) | H412—C41—C42 | 108.7602 |
C24—C25—C26 | 121.0 (3) | C41—C42—H421 | 108.5997 |
C24—C29—C30 | 123.3 (3) | C41—C42—H422 | 108.5950 |
C24—C29—C28 | 118.0 (3) | H412—C41—H411 | 109.4540 |
C25—C26—C27 | 120.0 (3) | H421—C42—C43 | 108.7392 |
C26—C27—C28 | 119.7 (4) | H422—C42—C43 | 107.8950 |
C27—C28—C29 | 121.5 (4) | C42—C43—H431 | 107.4460 |
C28—C29—C30 | 118.7 (3) | C42—C43—H432 | 108.3894 |
C29—C30—C31 | 119.8 (3) | H422—C42—H421 | 109.4604 |
C29—C30—C35 | 123.4 (3) | H431—C43—C44 | 108.9621 |
C35—C30—C31 | 116.7 (3) | C43—C44—H443 | 108.7935 |
C30—C31—C32 | 121.0 (3) | H432—C43—C44 | 107.7986 |
C30—C35—C34 | 121.9 (3) | C43—C44—H441 | 107.8564 |
C31—C32—C33 | 121.7 (3) | C43—C44—H442 | 108.9567 |
C32—C33—C34 | 117.7 (3) | H432—C43—H431 | 109.4679 |
C32—C33—C36 | 119.2 (3) | H443—C44—H441 | 109.4604 |
C36—C33—C34 | 123.1 (3) | H442—C44—H441 | 110.5877 |
C33—C34—C35 | 120.9 (3) | H443—C44—H442 | 111.1077 |
O54—K1—O53—K2 | 0.26 (8) | C2—C7—C8—C9 | 134.0 (3) |
O53—K1—O54—K2 | −0.25 (7) | C7—C8—C9—C10 | 175.1 (3) |
O53—K1—N11—N12 | 63.5 (2) | C7—C8—C13—C12 | −174.6 (3) |
O53—K1—N12—N11 | −118.6 (2) | C8—C9—C10—C11 | −0.8 (5) |
O53—K1—N22—N21 | −119.1 (2) | C9—C10—C11—C12 | 1.9 (5) |
O54—K2—O53—K1 | −0.25 (8) | C10—C11—C12—C13 | −1.5 (5) |
O53—K2—O54—K1 | 0.26 (8) | C10—C11—C14—N15 | 55.8 (4) |
K1—N11—N12—N13 | 155.8 (3) | C11—C12—C13—C8 | 0.0 (4) |
K1—N11—C1—N14 | −88.4 (6) | N15—C15—C16—O51 | −86.0 (4) |
K1—N12—N13—N14 | 103.8 (6) | N15—C15—C17—Cl1 | 178.2 (3) |
N12—N13—N14—C1 | −1.0 (4) | N15—C15—C17—N16 | −0.1 (3) |
N13—N14—C1—N11 | 1.1 (4) | N15—C18—C19—C20 | −98.3 (4) |
C15—N15—C14—C11 | −120.1 (3) | C18—C19—C20—C21 | 177.4 (3) |
C14—N15—C15—C16 | 1.4 (5) | C19—C20—C21—C22 | −178.2 (4) |
C14—N15—C18—N16 | 176.5 (3) | N21—C23—C24—C25 | −132.8 (3) |
C18—N16—C17—Cl1 | −178.4 (3) | C23—C24—C25—C26 | −178.8 (3) |
C18—N16—C17—C15 | 0.0 (4) | C23—C24—C29—C28 | 177.8 (3) |
C17—N16—C18—N15 | 0.0 (3) | C24—C25—C26—C27 | 0.8 (6) |
C23—N21—N22—K1 | −169.6 (2) | C25—C26—C27—C28 | −0.8 (6) |
N22—N21—C23—N24 | 0.5 (3) | C26—C27—C28—C29 | −0.1 (4) |
K1—N22—N23—N24 | 167.1 (2) | C27—C28—C29—C24 | 1.1 (5) |
N22—N23—N24—C23 | 1.0 (3) | C24—C29—C30—C31 | −125.1 (4) |
N23—N24—C23—N21 | −1.0 (3) | C29—C30—C31—C32 | 179.0 (3) |
C37—N25—C36—C33 | −115.2 (3) | C29—C30—C35—C34 | −178.9 (3) |
C36—N25—C37—C38 | 5.3 (5) | C30—C31—C32—C33 | −0.3 (5) |
C36—N25—C40—N26 | 172.7 (3) | C31—C32—C33—C34 | 2.0 (5) |
C40—N26—C39—Cl2 | 179.9 (2) | C32—C33—C34—C35 | −1.9 (5) |
C40—N26—C39—C37 | 0.4 (4) | C32—C33—C36—N25 | −147.1 (3) |
C39—N26—C40—N25 | −0.4 (4) | C33—C34—C35—C30 | 0.1 (4) |
N11—C1—C2—C3 | 138.9 (3) | N25—C37—C38—O52 | 57.0 (4) |
C1—C2—C3—C4 | −179.8 (3) | N25—C37—C39—Cl2 | −179.8 (3) |
C1—C2—C7—C6 | 179.1 (3) | N25—C37—C39—N26 | −0.3 (4) |
C2—C3—C4—C5 | 0.8 (5) | N25—C40—C41—C42 | −97.3 (4) |
C3—C4—C5—C6 | −0.8 (5) | C40—C41—C42—C43 | 164.6 (4) |
C4—C5—C6—C7 | 0.1 (4) | C41—C42—C43—C44 | −176.7 (5) |
C5—C6—C7—C2 | 0.6 (5) |
Symmetry codes: (i) x−1/2, y, −z+1/2; (ii) x+1/2, y, −z+1/2; (iii) −x+3/2, y−1/2, z; (iv) −x+3/2, y+1/2, z; (v) x, −y+1/2, z−1/2; (vi) x, −y+1/2, z+1/2; (vii) −x+3/2, −y+1, z−1/2; (viii) x+1/2, −y+1/2, −z+1; (ix) −x+1, y−1/2, −z+1/2; (x) x+1/2, −y+1/2, −z; (xi) x−1, y, z; (xii) −x+1, −y+1, −z; (xiii) −x+1, y+1/2, −z+1/2; (xiv) −x+1, −y+1, −z+1; (xv) −x+3/2, −y+1, z+1/2; (xvi) x−1/2, −y+1/2, −z; (xvii) x−1/2, −y+1/2, −z+1; (xviii) x+1, y, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O51—H511···N24 | 0.99 | 1.88 | 2.863 (3) | 176 |
O54—H541···O59 | 0.92 | 1.92 | 2.789 (5) | 159 |
O54—H542···O58 | 0.93 | 1.96 | 2.792 (4) | 149 |
O55—H551···O58 | 0.96 | 1.84 | 2.790 (4) | 169 |
O57—H571···O59 | 0.91 | 2.06 | 2.919 (5) | 158 |
O59—H591···N23 | 0.95 | 1.91 | 2.854 (5) | 176 |
O52—H521···N14ii | 0.97 | 1.80 | 2.740 (4) | 162 |
O53—H531···N13ii | 0.90 | 2.03 | 2.897 (4) | 160 |
O53—H532···O56i | 0.87 | 2.19 | 3.030 (5) | 162 |
O55—H552···N16iii | 0.96 | 1.87 | 2.766 (4) | 154 |
O56—H561···O51xix | 0.96 | 2.21 | 2.858 (4) | 124 |
O58—H582···N26v | 0.96 | 1.85 | 2.804 (4) | 173 |
O59—H592···N21ii | 0.92 | 1.93 | 2.830 (4) | 166 |
Symmetry codes: (i) x−1/2, y, −z+1/2; (ii) x+1/2, y, −z+1/2; (iii) −x+3/2, y−1/2, z; (v) x, −y+1/2, z−1/2; (xix) −x+2, y−1/2, −z+1/2. |