Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100006107/qb0212sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270100006107/qb0212Isup2.hkl |
CCDC reference: 146083
Data collection: KappaCCD Software (Nonius, 1999); cell refinement: DENZO and SCALEPAK (Otwinowski & Minor, 1997); data reduction: DENZO and SCALEPAK; program(s) used to solve structure: SIR97 (Altomare et al., 1998); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); software used to prepare material for publication: WinGX (Farrugia, 1998).
[Cr(C12H8N2)3](ClO4)3·H2O | F(000) = 3704 |
Mr = 908.98 | Dx = 1.629 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
a = 17.6320 (4) Å | Cell parameters from 47108 reflections |
b = 18.2840 (4) Å | θ = 1.0–30.0° |
c = 22.9980 (4) Å | µ = 0.60 mm−1 |
β = 91.2700 (14)° | T = 100 K |
V = 7412.4 (3) Å3 | Fragment, red–yellow |
Z = 8 | 0.20 × 0.17 × 0.10 mm |
KappaCCD diffractometer | 10833 independent reflections |
Radiation source: fine-focus sealed tube | 4967 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.049 |
φ and ω scans with κ offsets | θmax = 30.1°, θmin = 1.6° |
Absorption correction: multi-scan (SORTAV; Blessing, 1995) | h = −24→24 |
Tmin = 0.79, Tmax = 0.94 | k = −25→25 |
47108 measured reflections | l = −32→32 |
Refinement on F2 | 40 restraints |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.075 | w = 1/[σ2(Fo2) + (0.1132*P)2], where P = (max(Fo2,0) + 2*Fc2)/3 |
wR(F2) = 0.241 | (Δ/σ)max = 0.001 |
S = 1.03 | Δρmax = 1.14 e Å−3 |
10833 reflections | Δρmin = −0.58 e Å−3 |
586 parameters |
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 | Occ. (<1) | |
Cr1 | 0.72094 (4) | 0.02683 (4) | 0.37656 (3) | 0.0319 (2) | |
Cl1 | 0.45649 (7) | 0.13697 (7) | 0.46656 (5) | 0.0437 (3) | |
O11 | 0.4854 (2) | 0.0804 (2) | 0.42957 (16) | 0.0548 (10) | |
O12 | 0.4731 (2) | 0.2052 (2) | 0.4394 (2) | 0.0821 (15) | |
O13 | 0.37564 (18) | 0.12992 (19) | 0.47144 (15) | 0.0473 (9) | |
O14 | 0.4923 (3) | 0.1334 (4) | 0.52229 (18) | 0.117 (2) | |
Cl2 | 0.68383 (7) | 0.21587 (9) | 0.73064 (5) | 0.0518 (4) | |
O21 | 0.73669 (19) | 0.2070 (2) | 0.77732 (14) | 0.0485 (9) | |
O22 | 0.7216 (2) | 0.2423 (2) | 0.67984 (14) | 0.0539 (10) | |
O23 | 0.6226 (3) | 0.2614 (3) | 0.74633 (18) | 0.114 (2) | |
O24 | 0.6506 (2) | 0.1442 (3) | 0.71789 (18) | 0.0873 (16) | |
Cl3 | 0.94375 (16) | 0.01916 (18) | 0.07176 (12) | 0.0576 (8) | 0.486 (2) |
O31 | 0.9015 (4) | 0.0778 (4) | 0.0919 (3) | 0.0521 (19) | 0.486 (2) |
O32 | 0.8897 (5) | −0.0247 (5) | 0.0480 (3) | 0.078 (3) | 0.486 (2) |
O33 | 0.9956 (6) | 0.0391 (6) | 0.0297 (4) | 0.102 (4) | 0.486 (2) |
O34 | 0.9809 (8) | −0.0114 (7) | 0.1190 (5) | 0.130 (5) | 0.486 (2) |
Cl4 | 1.00489 (17) | −0.09442 (19) | 0.16678 (13) | 0.0676 (9) | 0.514 (2) |
O41 | 1.0516 (4) | −0.1485 (4) | 0.1726 (3) | 0.0483 (17)* | 0.514 (2) |
O42 | 0.9398 (4) | −0.1160 (4) | 0.1338 (3) | 0.071 (2) | 0.514 (2) |
O43 | 1.0366 (6) | −0.0317 (5) | 0.1411 (7) | 0.128 (5) | 0.514 (2) |
O44 | 0.9820 (7) | −0.0740 (9) | 0.2218 (4) | 0.168 (7) | 0.514 (2) |
O50 | 0.5873 (6) | 0.3942 (6) | 0.7921 (5) | 0.075 (3) | 0.53 |
O501 | 0.5519 (7) | 0.4069 (9) | 0.7690 (5) | 0.100 (5) | 0.47 |
N1 | 0.69576 (19) | 0.0595 (2) | 0.45918 (15) | 0.0325 (8) | |
N2 | 0.8119 (2) | 0.0935 (2) | 0.39209 (14) | 0.0309 (8) | |
C1 | 0.8698 (2) | 0.1095 (3) | 0.35823 (19) | 0.0363 (10) | |
H1 | 0.8723 | 0.0867 | 0.3212 | 0.054* | |
C2 | 0.9268 (3) | 0.1584 (3) | 0.3748 (2) | 0.0443 (12) | |
H2 | 0.967 | 0.1684 | 0.3492 | 0.067* | |
C3 | 0.9251 (3) | 0.1921 (3) | 0.4283 (2) | 0.0402 (11) | |
H3 | 0.9641 | 0.2254 | 0.4399 | 0.06* | |
C4 | 0.8646 (2) | 0.1767 (3) | 0.46594 (18) | 0.0338 (10) | |
C5 | 0.8575 (3) | 0.2061 (3) | 0.5229 (2) | 0.0406 (11) | |
H5 | 0.8946 | 0.2397 | 0.537 | 0.061* | |
C6 | 0.7999 (3) | 0.1878 (3) | 0.5574 (2) | 0.0413 (11) | |
H6 | 0.7973 | 0.2086 | 0.5952 | 0.062* | |
C7 | 0.7422 (3) | 0.1373 (3) | 0.53808 (19) | 0.0362 (10) | |
C8 | 0.6833 (3) | 0.1125 (3) | 0.57227 (19) | 0.0384 (11) | |
H8 | 0.6776 | 0.1308 | 0.6106 | 0.058* | |
C9 | 0.6334 (3) | 0.0612 (3) | 0.55017 (19) | 0.0398 (11) | |
H9 | 0.5943 | 0.0424 | 0.5737 | 0.06* | |
C10 | 0.6404 (3) | 0.0370 (3) | 0.49325 (19) | 0.0367 (10) | |
H10 | 0.6043 | 0.0031 | 0.4781 | 0.055* | |
C11 | 0.7475 (2) | 0.1078 (2) | 0.48176 (17) | 0.0308 (9) | |
C12 | 0.8096 (2) | 0.1276 (3) | 0.44603 (17) | 0.0332 (10) | |
N3 | 0.6650 (2) | 0.1100 (2) | 0.33495 (15) | 0.0338 (8) | |
N4 | 0.7536 (2) | 0.0046 (2) | 0.29317 (16) | 0.0392 (9) | |
C13 | 0.6209 (3) | 0.1617 (3) | 0.3571 (2) | 0.0414 (11) | |
H13 | 0.6125 | 0.1621 | 0.3977 | 0.062* | |
C14 | 0.5864 (3) | 0.2160 (3) | 0.3216 (2) | 0.0524 (13) | |
H14 | 0.5554 | 0.2525 | 0.3384 | 0.079* | |
C15 | 0.5980 (3) | 0.2154 (3) | 0.2632 (2) | 0.0549 (15) | |
H15 | 0.5754 | 0.2523 | 0.2394 | 0.082* | |
C16 | 0.6426 (3) | 0.1613 (3) | 0.2377 (2) | 0.0478 (13) | |
C17 | 0.6566 (3) | 0.1531 (4) | 0.1765 (2) | 0.0584 (16) | |
H17 | 0.6345 | 0.1869 | 0.1498 | 0.088* | |
C18 | 0.7007 (4) | 0.0979 (4) | 0.1561 (2) | 0.0613 (17) | |
H18 | 0.7081 | 0.0937 | 0.1154 | 0.092* | |
C19 | 0.7357 (3) | 0.0469 (3) | 0.1944 (2) | 0.0523 (15) | |
C20 | 0.7831 (3) | −0.0103 (4) | 0.1769 (2) | 0.0623 (18) | |
H20 | 0.7936 | −0.016 | 0.1368 | 0.094* | |
C21 | 0.8143 (4) | −0.0578 (4) | 0.2162 (3) | 0.0631 (17) | |
H21 | 0.8468 | −0.096 | 0.204 | 0.095* | |
C22 | 0.7980 (3) | −0.0497 (3) | 0.2738 (2) | 0.0495 (13) | |
H22 | 0.8189 | −0.0835 | 0.3011 | 0.074* | |
C23 | 0.7224 (3) | 0.0523 (3) | 0.25373 (19) | 0.0415 (12) | |
C24 | 0.6761 (3) | 0.1085 (3) | 0.2753 (2) | 0.0434 (12) | |
N5 | 0.6305 (2) | −0.0423 (2) | 0.36434 (15) | 0.0314 (8) | |
N6 | 0.7685 (2) | −0.0666 (2) | 0.40930 (16) | 0.0371 (9) | |
C25 | 0.5617 (2) | −0.0295 (3) | 0.34095 (17) | 0.0342 (10) | |
H25 | 0.5482 | 0.0196 | 0.332 | 0.051* | |
C26 | 0.5090 (3) | −0.0842 (3) | 0.32908 (19) | 0.0381 (11) | |
H26 | 0.4609 | −0.0726 | 0.3121 | 0.057* | |
C27 | 0.5275 (3) | −0.1547 (3) | 0.34218 (19) | 0.0437 (12) | |
H27 | 0.4922 | −0.1927 | 0.3336 | 0.065* | |
C28 | 0.5980 (3) | −0.1721 (3) | 0.36824 (19) | 0.0384 (11) | |
C29 | 0.6222 (3) | −0.2429 (3) | 0.3854 (2) | 0.0475 (13) | |
H29 | 0.5893 | −0.2834 | 0.3787 | 0.071* | |
C30 | 0.6900 (3) | −0.2540 (3) | 0.4107 (2) | 0.0483 (13) | |
H30 | 0.7033 | −0.3021 | 0.4228 | 0.072* | |
C31 | 0.7432 (3) | −0.1964 (3) | 0.4203 (2) | 0.0433 (12) | |
C32 | 0.8150 (3) | −0.2049 (3) | 0.4456 (2) | 0.0510 (13) | |
H32 | 0.8319 | −0.2519 | 0.4577 | 0.077* | |
C33 | 0.8614 (3) | −0.1451 (3) | 0.4528 (2) | 0.0561 (15) | |
H33 | 0.9101 | −0.1507 | 0.4707 | 0.084* | |
C34 | 0.8371 (3) | −0.0758 (3) | 0.4339 (2) | 0.0475 (12) | |
H34 | 0.8699 | −0.0349 | 0.4386 | 0.071* | |
C35 | 0.7219 (3) | −0.1254 (3) | 0.40331 (19) | 0.0364 (11) | |
C36 | 0.6487 (3) | −0.1130 (3) | 0.37809 (18) | 0.0365 (11) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cr1 | 0.0309 (4) | 0.0389 (4) | 0.0259 (3) | −0.0015 (3) | 0.0005 (3) | −0.0012 (3) |
Cl1 | 0.0402 (6) | 0.0529 (8) | 0.0379 (6) | 0.0115 (6) | −0.0024 (5) | −0.0098 (5) |
O11 | 0.052 (2) | 0.056 (2) | 0.057 (2) | 0.0093 (18) | 0.0141 (18) | −0.0136 (19) |
O12 | 0.051 (2) | 0.045 (2) | 0.151 (5) | −0.0030 (19) | 0.024 (3) | −0.003 (3) |
O13 | 0.0392 (19) | 0.046 (2) | 0.058 (2) | 0.0030 (16) | 0.0100 (16) | −0.0026 (17) |
O14 | 0.086 (3) | 0.219 (7) | 0.045 (2) | 0.094 (4) | −0.021 (2) | −0.035 (3) |
Cl2 | 0.0452 (7) | 0.0801 (10) | 0.0301 (6) | 0.0153 (7) | 0.0036 (5) | −0.0037 (6) |
O21 | 0.052 (2) | 0.052 (2) | 0.0404 (18) | −0.0090 (17) | −0.0039 (16) | 0.0010 (16) |
O22 | 0.059 (2) | 0.067 (3) | 0.0364 (18) | 0.0066 (19) | 0.0073 (16) | 0.0023 (17) |
O23 | 0.125 (4) | 0.165 (5) | 0.051 (3) | 0.100 (4) | 0.034 (3) | 0.036 (3) |
O24 | 0.062 (3) | 0.140 (5) | 0.060 (3) | −0.053 (3) | 0.004 (2) | −0.022 (3) |
Cl3 | 0.0560 (16) | 0.075 (2) | 0.0421 (14) | −0.0114 (15) | 0.0002 (12) | 0.0105 (14) |
O31 | 0.047 (4) | 0.042 (4) | 0.068 (5) | 0.006 (3) | 0.009 (4) | 0.024 (4) |
O32 | 0.126 (8) | 0.061 (6) | 0.048 (5) | −0.053 (6) | 0.015 (5) | −0.006 (4) |
O33 | 0.104 (8) | 0.124 (9) | 0.078 (7) | −0.045 (7) | 0.017 (6) | −0.004 (6) |
O34 | 0.122 (11) | 0.139 (12) | 0.126 (10) | 0.004 (10) | −0.031 (9) | 0.064 (9) |
Cl4 | 0.0550 (17) | 0.083 (2) | 0.0648 (18) | −0.0136 (16) | 0.0089 (14) | −0.0168 (16) |
O42 | 0.071 (5) | 0.072 (6) | 0.069 (5) | −0.001 (4) | −0.005 (4) | −0.021 (4) |
O43 | 0.077 (7) | 0.046 (6) | 0.261 (17) | −0.019 (5) | 0.033 (9) | 0.002 (8) |
O44 | 0.116 (10) | 0.32 (2) | 0.061 (6) | −0.030 (13) | −0.014 (6) | −0.032 (10) |
O50 | 0.062 (6) | 0.075 (6) | 0.085 (7) | −0.015 (5) | −0.013 (5) | −0.002 (6) |
O501 | 0.072 (8) | 0.171 (14) | 0.056 (7) | −0.027 (9) | −0.002 (5) | −0.026 (8) |
N1 | 0.0290 (18) | 0.041 (2) | 0.0273 (17) | 0.0021 (16) | −0.0005 (15) | 0.0027 (16) |
N2 | 0.0321 (19) | 0.034 (2) | 0.0265 (17) | −0.0010 (16) | 0.0014 (14) | −0.0017 (15) |
C1 | 0.034 (2) | 0.043 (3) | 0.032 (2) | −0.001 (2) | 0.0031 (18) | −0.002 (2) |
C2 | 0.035 (3) | 0.060 (3) | 0.039 (3) | −0.002 (2) | 0.004 (2) | −0.008 (2) |
C3 | 0.030 (2) | 0.049 (3) | 0.042 (3) | −0.003 (2) | −0.0024 (19) | −0.006 (2) |
C4 | 0.034 (2) | 0.037 (3) | 0.031 (2) | −0.0020 (19) | −0.0005 (18) | −0.0020 (19) |
C5 | 0.042 (3) | 0.041 (3) | 0.039 (2) | −0.002 (2) | −0.003 (2) | −0.008 (2) |
C6 | 0.047 (3) | 0.042 (3) | 0.035 (2) | 0.005 (2) | −0.004 (2) | −0.011 (2) |
C7 | 0.037 (2) | 0.039 (3) | 0.033 (2) | 0.007 (2) | −0.0002 (19) | −0.002 (2) |
C8 | 0.037 (2) | 0.049 (3) | 0.029 (2) | 0.006 (2) | 0.0016 (19) | −0.002 (2) |
C9 | 0.036 (2) | 0.055 (3) | 0.029 (2) | 0.005 (2) | 0.0022 (19) | 0.004 (2) |
C10 | 0.035 (2) | 0.043 (3) | 0.033 (2) | 0.000 (2) | 0.0014 (18) | 0.002 (2) |
C11 | 0.032 (2) | 0.032 (2) | 0.029 (2) | 0.0042 (19) | −0.0030 (17) | 0.0004 (18) |
C12 | 0.034 (2) | 0.041 (3) | 0.025 (2) | 0.005 (2) | 0.0002 (17) | −0.0009 (19) |
N3 | 0.0333 (19) | 0.040 (2) | 0.0279 (18) | −0.0038 (17) | −0.0015 (15) | 0.0023 (16) |
N4 | 0.036 (2) | 0.048 (2) | 0.034 (2) | −0.0102 (18) | 0.0048 (16) | −0.0059 (18) |
C13 | 0.037 (3) | 0.048 (3) | 0.038 (2) | −0.003 (2) | 0.001 (2) | 0.001 (2) |
C14 | 0.043 (3) | 0.049 (3) | 0.064 (4) | −0.003 (2) | −0.010 (3) | 0.009 (3) |
C15 | 0.045 (3) | 0.065 (4) | 0.054 (3) | −0.012 (3) | −0.018 (2) | 0.031 (3) |
C16 | 0.040 (3) | 0.064 (4) | 0.039 (3) | −0.014 (3) | −0.008 (2) | 0.016 (3) |
C17 | 0.064 (4) | 0.068 (4) | 0.042 (3) | −0.030 (3) | −0.017 (3) | 0.019 (3) |
C18 | 0.070 (4) | 0.078 (5) | 0.036 (3) | −0.036 (4) | 0.001 (3) | 0.007 (3) |
C19 | 0.052 (3) | 0.075 (4) | 0.030 (2) | −0.032 (3) | 0.003 (2) | −0.006 (3) |
C20 | 0.072 (4) | 0.076 (4) | 0.040 (3) | −0.037 (3) | 0.023 (3) | −0.022 (3) |
C21 | 0.071 (4) | 0.070 (4) | 0.050 (3) | −0.023 (3) | 0.023 (3) | −0.025 (3) |
C22 | 0.047 (3) | 0.052 (3) | 0.049 (3) | −0.015 (2) | 0.012 (2) | −0.016 (2) |
C23 | 0.041 (3) | 0.052 (3) | 0.031 (2) | −0.018 (2) | 0.000 (2) | −0.003 (2) |
C24 | 0.041 (3) | 0.057 (3) | 0.032 (2) | −0.020 (2) | −0.004 (2) | 0.004 (2) |
N5 | 0.035 (2) | 0.035 (2) | 0.0249 (17) | −0.0040 (16) | 0.0050 (15) | −0.0040 (15) |
N6 | 0.0305 (19) | 0.045 (2) | 0.036 (2) | 0.0073 (17) | −0.0005 (16) | −0.0030 (18) |
C25 | 0.034 (2) | 0.043 (3) | 0.026 (2) | 0.001 (2) | 0.0018 (17) | 0.000 (2) |
C26 | 0.036 (2) | 0.044 (3) | 0.034 (2) | −0.005 (2) | 0.0042 (19) | −0.005 (2) |
C27 | 0.043 (3) | 0.054 (3) | 0.034 (2) | −0.015 (2) | 0.011 (2) | −0.012 (2) |
C28 | 0.046 (3) | 0.036 (3) | 0.033 (2) | −0.003 (2) | 0.013 (2) | −0.004 (2) |
C29 | 0.058 (3) | 0.041 (3) | 0.045 (3) | −0.004 (2) | 0.014 (3) | −0.005 (2) |
C30 | 0.070 (4) | 0.033 (3) | 0.043 (3) | 0.008 (3) | 0.020 (3) | −0.003 (2) |
C31 | 0.049 (3) | 0.045 (3) | 0.036 (2) | 0.010 (2) | 0.011 (2) | −0.007 (2) |
C32 | 0.060 (3) | 0.049 (3) | 0.045 (3) | 0.017 (3) | 0.006 (3) | −0.003 (3) |
C33 | 0.050 (3) | 0.068 (4) | 0.050 (3) | 0.023 (3) | −0.005 (2) | −0.003 (3) |
C34 | 0.046 (3) | 0.050 (3) | 0.046 (3) | 0.008 (2) | −0.007 (2) | −0.004 (2) |
C35 | 0.045 (3) | 0.036 (3) | 0.028 (2) | 0.006 (2) | 0.0075 (19) | −0.0056 (19) |
C36 | 0.039 (2) | 0.044 (3) | 0.026 (2) | 0.004 (2) | 0.0095 (19) | −0.008 (2) |
Cr1—N2 | 2.040 (4) | C7—C8 | 1.393 (6) |
Cr1—N6 | 2.040 (4) | C7—C11 | 1.407 (6) |
Cr1—N3 | 2.040 (4) | C8—C9 | 1.375 (7) |
Cr1—N5 | 2.049 (4) | C9—C10 | 1.390 (6) |
Cr1—N1 | 2.050 (3) | C11—C12 | 1.429 (6) |
Cr1—N4 | 2.055 (4) | N3—C13 | 1.331 (6) |
Cl1—O14 | 1.418 (4) | N3—C24 | 1.391 (6) |
Cl1—O12 | 1.429 (4) | N4—C22 | 1.346 (6) |
Cl1—O13 | 1.438 (3) | N4—C23 | 1.365 (6) |
Cl1—O11 | 1.440 (3) | C13—C14 | 1.413 (7) |
Cl2—O21 | 1.415 (3) | C14—C15 | 1.363 (8) |
Cl2—O23 | 1.416 (4) | C15—C16 | 1.401 (8) |
Cl2—O22 | 1.441 (3) | C16—C24 | 1.415 (7) |
Cl2—O24 | 1.463 (5) | C16—C17 | 1.443 (7) |
Cl3—O32 | 1.352 (8) | C17—C18 | 1.364 (9) |
Cl3—O34 | 1.376 (10) | C18—C19 | 1.415 (8) |
Cl3—O31 | 1.391 (7) | C19—C23 | 1.393 (6) |
Cl3—O33 | 1.394 (9) | C19—C20 | 1.404 (9) |
O34—O43 | 1.156 (14) | C20—C21 | 1.362 (9) |
O34—Cl4 | 1.915 (11) | C21—C22 | 1.369 (7) |
Cl4—O41 | 1.292 (7) | C23—C24 | 1.409 (7) |
Cl4—O44 | 1.388 (10) | N5—C25 | 1.337 (5) |
Cl4—O43 | 1.411 (9) | N5—C36 | 1.368 (6) |
Cl4—O42 | 1.418 (8) | N6—C34 | 1.335 (6) |
O44—O44i | 1.432 (19) | N6—C35 | 1.359 (6) |
O50—O501 | 0.843 (13) | C25—C26 | 1.388 (6) |
N1—C10 | 1.330 (5) | C26—C27 | 1.363 (7) |
N1—C11 | 1.365 (6) | C27—C28 | 1.405 (7) |
N2—C1 | 1.330 (5) | C28—C36 | 1.416 (7) |
N2—C12 | 1.390 (5) | C28—C29 | 1.417 (7) |
C1—C2 | 1.392 (7) | C29—C30 | 1.334 (8) |
C2—C3 | 1.378 (6) | C30—C31 | 1.424 (7) |
C3—C4 | 1.416 (6) | C31—C32 | 1.390 (7) |
C4—C12 | 1.392 (6) | C31—C35 | 1.404 (7) |
C4—C5 | 1.425 (6) | C32—C33 | 1.373 (8) |
C5—C6 | 1.344 (6) | C33—C34 | 1.404 (8) |
C6—C7 | 1.438 (7) | C35—C36 | 1.421 (7) |
N2—Cr1—N6 | 96.94 (15) | C8—C7—C6 | 124.5 (4) |
N2—Cr1—N3 | 90.38 (15) | C11—C7—C6 | 118.0 (4) |
N6—Cr1—N3 | 171.23 (15) | C9—C8—C7 | 119.5 (4) |
N2—Cr1—N5 | 177.53 (14) | C8—C9—C10 | 119.7 (4) |
N6—Cr1—N5 | 81.15 (15) | N1—C10—C9 | 122.6 (4) |
N3—Cr1—N5 | 91.65 (15) | N1—C11—C7 | 122.7 (4) |
N2—Cr1—N1 | 81.31 (14) | N1—C11—C12 | 117.3 (4) |
N6—Cr1—N1 | 89.88 (14) | C7—C11—C12 | 120.0 (4) |
N3—Cr1—N1 | 96.01 (14) | N2—C12—C4 | 123.3 (4) |
N5—Cr1—N1 | 97.07 (14) | N2—C12—C11 | 115.9 (4) |
N2—Cr1—N4 | 92.65 (14) | C4—C12—C11 | 120.8 (4) |
N6—Cr1—N4 | 93.31 (16) | C13—N3—C24 | 119.2 (4) |
N3—Cr1—N4 | 81.49 (16) | C13—N3—Cr1 | 129.1 (3) |
N5—Cr1—N4 | 89.04 (14) | C24—N3—Cr1 | 111.7 (3) |
N1—Cr1—N4 | 173.48 (15) | C22—N4—C23 | 118.7 (4) |
O14—Cl1—O12 | 110.1 (4) | C22—N4—Cr1 | 129.1 (4) |
O14—Cl1—O13 | 110.4 (3) | C23—N4—Cr1 | 112.1 (3) |
O12—Cl1—O13 | 109.0 (2) | N3—C13—C14 | 121.7 (5) |
O14—Cl1—O11 | 110.1 (3) | C15—C14—C13 | 119.4 (5) |
O12—Cl1—O11 | 106.9 (2) | C14—C15—C16 | 121.0 (5) |
O13—Cl1—O11 | 110.3 (2) | C15—C16—C24 | 117.2 (5) |
O21—Cl2—O23 | 111.5 (3) | C15—C16—C17 | 126.2 (5) |
O21—Cl2—O22 | 110.2 (2) | C24—C16—C17 | 116.5 (5) |
O23—Cl2—O22 | 112.2 (3) | C18—C17—C16 | 121.6 (5) |
O21—Cl2—O24 | 107.7 (3) | C17—C18—C19 | 121.1 (5) |
O23—Cl2—O24 | 105.9 (3) | C23—C19—C20 | 116.6 (5) |
O22—Cl2—O24 | 109.2 (2) | C23—C19—C18 | 118.9 (6) |
O32—Cl3—O34 | 113.4 (7) | C20—C19—C18 | 124.5 (5) |
O32—Cl3—O31 | 102.4 (5) | C21—C20—C19 | 121.3 (5) |
O34—Cl3—O31 | 107.5 (7) | C20—C21—C22 | 118.9 (6) |
O32—Cl3—O33 | 110.0 (5) | N4—C22—C21 | 122.4 (6) |
O34—Cl3—O33 | 110.3 (7) | N4—C23—C19 | 122.1 (5) |
O31—Cl3—O33 | 113.2 (6) | N4—C23—C24 | 117.4 (4) |
O43—O34—Cl3 | 149.6 (14) | C19—C23—C24 | 120.5 (5) |
O43—O34—Cl4 | 47.1 (6) | N3—C24—C23 | 117.2 (4) |
Cl3—O34—Cl4 | 150.5 (10) | N3—C24—C16 | 121.5 (5) |
O41—Cl4—O44 | 108.1 (7) | C23—C24—C16 | 121.3 (4) |
O41—Cl4—O43 | 114.0 (5) | C25—N5—C36 | 117.7 (4) |
O44—Cl4—O43 | 106.8 (8) | C25—N5—Cr1 | 130.1 (3) |
O41—Cl4—O42 | 110.4 (5) | C36—N5—Cr1 | 111.9 (3) |
O44—Cl4—O42 | 108.3 (6) | C34—N6—C35 | 119.0 (4) |
O43—Cl4—O42 | 109.0 (7) | C34—N6—Cr1 | 128.5 (4) |
O41—Cl4—O34 | 142.9 (6) | C35—N6—Cr1 | 112.5 (3) |
O44—Cl4—O34 | 104.1 (8) | N5—C25—C26 | 123.4 (4) |
O43—Cl4—O34 | 36.9 (6) | C27—C26—C25 | 118.9 (5) |
O42—Cl4—O34 | 75.4 (6) | C26—C27—C28 | 120.9 (5) |
O34—O43—Cl4 | 96.0 (9) | C27—C28—C36 | 116.4 (4) |
Cl4—O44—O44i | 133.9 (13) | C27—C28—C29 | 125.7 (5) |
C10—N1—C11 | 118.0 (4) | C36—C28—C29 | 117.9 (5) |
C10—N1—Cr1 | 129.2 (3) | C30—C29—C28 | 121.4 (5) |
C11—N1—Cr1 | 112.6 (3) | C29—C30—C31 | 122.4 (5) |
C1—N2—C12 | 117.5 (4) | C32—C31—C35 | 117.1 (5) |
C1—N2—Cr1 | 129.8 (3) | C32—C31—C30 | 124.9 (5) |
C12—N2—Cr1 | 112.7 (3) | C35—C31—C30 | 118.0 (5) |
N2—C1—C2 | 122.7 (4) | C33—C32—C31 | 119.8 (5) |
C3—C2—C1 | 120.2 (4) | C32—C33—C34 | 120.3 (5) |
C2—C3—C4 | 119.2 (4) | N6—C34—C33 | 120.8 (5) |
C12—C4—C3 | 117.2 (4) | N6—C35—C31 | 123.1 (4) |
C12—C4—C5 | 118.0 (4) | N6—C35—C36 | 117.2 (4) |
C3—C4—C5 | 124.8 (4) | C31—C35—C36 | 119.7 (5) |
C6—C5—C4 | 122.2 (4) | N5—C36—C28 | 122.7 (4) |
C5—C6—C7 | 121.0 (4) | N5—C36—C35 | 116.8 (4) |
C8—C7—C11 | 117.4 (4) | C28—C36—C35 | 120.5 (4) |
Symmetry code: (i) −x+2, y, −z+1/2. |
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