Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680500156X/bv6010sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680500156X/bv6010Isup2.hkl |
CCDC reference: 263568
Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXL97; software used to prepare material for publication: SHELXL97.
[Mn(C12H8N6)3](ClO4)2·2CHCl3 | Z = 2 |
Mr = 1033.19 | F(000) = 1042 |
Triclinic, P1 | Dx = 1.581 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 12.642 (3) Å | Cell parameters from 3351 reflections |
b = 12.987 (3) Å | θ = 6.7–54.2° |
c = 14.501 (3) Å | µ = 0.86 mm−1 |
α = 86.15 (3)° | T = 293 K |
β = 75.77 (3)° | Block, yellow |
γ = 70.17 (3)° | 0.28 × 0.28 × 0.26 mm |
V = 2170.4 (9) Å3 |
Rigaku R-AXIS RAPID diffractometer | 7909 independent reflections |
Radiation source: fine-focus sealed tube | 4953 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.037 |
Detector resolution: 10.000 pixels mm-1 | θmax = 25.5°, θmin = 3.0° |
ω scans | h = −15→15 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −15→15 |
Tmin = 0.796, Tmax = 0.808 | l = −17→17 |
13078 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.073 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.205 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.1288P)2] where P = (Fo2 + 2Fc2)/3 |
7909 reflections | (Δ/σ)max < 0.001 |
550 parameters | Δρmax = 0.67 e Å−3 |
0 restraints | Δρmin = −0.64 e Å−3 |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
Mn1 | 0.24828 (5) | 0.20515 (5) | 0.30334 (5) | 0.0432 (2) | |
N1 | 0.2658 (3) | 0.3612 (3) | 0.3531 (3) | 0.0505 (9) | |
N2 | 0.2070 (3) | 0.3320 (3) | 0.1889 (3) | 0.0471 (8) | |
N3 | 0.0579 (3) | 0.2207 (3) | 0.3627 (3) | 0.0506 (9) | |
N4 | 0.2355 (3) | 0.1301 (3) | 0.4504 (3) | 0.0493 (9) | |
N5 | 0.2811 (3) | 0.0589 (3) | 0.2072 (2) | 0.0447 (8) | |
N6 | 0.4435 (3) | 0.1330 (3) | 0.2441 (3) | 0.0478 (8) | |
Cl1 | 0.06576 (10) | 0.81618 (10) | −0.07520 (9) | 0.0604 (3) | |
Cl2 | 0.51571 (12) | 0.21880 (14) | 0.60616 (14) | 0.0854 (5) | |
Cl3 | 0.86066 (18) | 0.52813 (17) | 0.22161 (17) | 0.1116 (6) | |
Cl4 | 0.93560 (18) | 0.62497 (19) | 0.35903 (13) | 0.1098 (6) | |
Cl5 | 0.89644 (15) | 0.73729 (14) | 0.18217 (13) | 0.0959 (5) | |
Cl6 | 0.4695 (3) | 0.6045 (2) | −0.0971 (2) | 0.1495 (9) | |
Cl7 | 0.4265 (3) | 0.4076 (2) | −0.1406 (3) | 0.1689 (12) | |
Cl8 | 0.41337 (18) | 0.5815 (2) | −0.27807 (18) | 0.1222 (7) | |
C1 | 0.2957 (4) | 0.3758 (4) | 0.4325 (4) | 0.0617 (12) | |
H1A | 0.3071 | 0.3188 | 0.4754 | 0.074* | |
C2 | 0.3108 (5) | 0.4741 (6) | 0.4540 (4) | 0.0790 (17) | |
H2A | 0.3297 | 0.4816 | 0.5107 | 0.095* | |
C3 | 0.2976 (5) | 0.5569 (5) | 0.3914 (5) | 0.0738 (15) | |
H3A | 0.3098 | 0.6208 | 0.4039 | 0.089* | |
C4 | 0.2650 (4) | 0.5461 (4) | 0.3060 (4) | 0.0625 (13) | |
C5 | 0.2461 (5) | 0.6316 (4) | 0.2360 (5) | 0.0753 (16) | |
H5A | 0.2566 | 0.6971 | 0.2461 | 0.090* | |
C6 | 0.2135 (5) | 0.6189 (4) | 0.1562 (5) | 0.0759 (16) | |
H6A | 0.2021 | 0.6753 | 0.1127 | 0.091* | |
C7 | 0.1963 (4) | 0.5176 (4) | 0.1383 (4) | 0.0599 (12) | |
C8 | 0.1602 (4) | 0.5003 (5) | 0.0565 (4) | 0.0667 (13) | |
H8A | 0.1445 | 0.5555 | 0.0125 | 0.080* | |
C9 | 0.1489 (5) | 0.4009 (5) | 0.0437 (4) | 0.0681 (14) | |
H9A | 0.1245 | 0.3888 | −0.0089 | 0.082* | |
C10 | 0.1740 (4) | 0.3189 (4) | 0.1092 (3) | 0.0569 (12) | |
H10A | 0.1679 | 0.2516 | 0.0981 | 0.068* | |
C11 | 0.2170 (3) | 0.4306 (4) | 0.2035 (3) | 0.0489 (10) | |
C12 | 0.2500 (3) | 0.4460 (4) | 0.2899 (3) | 0.0483 (10) | |
C13 | −0.0271 (4) | 0.2620 (5) | 0.3189 (4) | 0.0655 (13) | |
H13A | −0.0122 | 0.2943 | 0.2600 | 0.079* | |
C14 | −0.1398 (4) | 0.2589 (5) | 0.3584 (4) | 0.0750 (16) | |
H14A | −0.1973 | 0.2874 | 0.3251 | 0.090* | |
C15 | −0.1643 (4) | 0.2134 (5) | 0.4461 (4) | 0.0675 (14) | |
H15A | −0.2385 | 0.2116 | 0.4724 | 0.081* | |
C16 | −0.0772 (4) | 0.1699 (4) | 0.4958 (4) | 0.0569 (12) | |
C17 | −0.0945 (5) | 0.1211 (5) | 0.5898 (4) | 0.0687 (14) | |
H17A | −0.1674 | 0.1181 | 0.6195 | 0.082* | |
C18 | −0.0090 (5) | 0.0810 (5) | 0.6340 (4) | 0.0723 (15) | |
H18A | −0.0237 | 0.0522 | 0.6944 | 0.087* | |
C19 | 0.1066 (4) | 0.0814 (4) | 0.5899 (3) | 0.0561 (11) | |
C20 | 0.1987 (5) | 0.0395 (5) | 0.6336 (4) | 0.0718 (14) | |
H20A | 0.1877 | 0.0099 | 0.6940 | 0.086* | |
C21 | 0.3045 (5) | 0.0424 (5) | 0.5872 (4) | 0.0735 (15) | |
H21A | 0.3666 | 0.0145 | 0.6156 | 0.088* | |
C22 | 0.3209 (4) | 0.0878 (5) | 0.4954 (4) | 0.0653 (13) | |
H22A | 0.3946 | 0.0882 | 0.4649 | 0.078* | |
C23 | 0.1276 (4) | 0.1276 (3) | 0.4969 (3) | 0.0470 (10) | |
C24 | 0.0354 (4) | 0.1743 (4) | 0.4505 (3) | 0.0492 (10) | |
C25 | 0.2005 (4) | 0.0229 (4) | 0.1857 (3) | 0.0530 (11) | |
H25A | 0.1229 | 0.0610 | 0.2119 | 0.064* | |
C26 | 0.2266 (5) | −0.0672 (4) | 0.1272 (4) | 0.0650 (13) | |
H26A | 0.1677 | −0.0879 | 0.1149 | 0.078* | |
C27 | 0.3404 (5) | −0.1253 (4) | 0.0877 (4) | 0.0659 (13) | |
H27A | 0.3592 | −0.1865 | 0.0493 | 0.079* | |
C28 | 0.4289 (4) | −0.0920 (4) | 0.1053 (3) | 0.0549 (11) | |
C29 | 0.5486 (5) | −0.1424 (4) | 0.0628 (4) | 0.0688 (14) | |
H29A | 0.5720 | −0.2039 | 0.0236 | 0.083* | |
C30 | 0.6309 (5) | −0.1021 (5) | 0.0783 (4) | 0.0684 (14) | |
H30A | 0.7086 | −0.1364 | 0.0492 | 0.082* | |
C31 | 0.5982 (4) | −0.0083 (4) | 0.1385 (3) | 0.0541 (11) | |
C32 | 0.6785 (4) | 0.0397 (4) | 0.1527 (4) | 0.0613 (13) | |
H32A | 0.7564 | 0.0105 | 0.1223 | 0.074* | |
C33 | 0.6399 (4) | 0.1299 (5) | 0.2121 (4) | 0.0629 (13) | |
H33A | 0.6922 | 0.1617 | 0.2218 | 0.075* | |
C34 | 0.5239 (4) | 0.1739 (4) | 0.2574 (4) | 0.0568 (12) | |
H34A | 0.5004 | 0.2337 | 0.2985 | 0.068* | |
C35 | 0.4799 (3) | 0.0434 (4) | 0.1847 (3) | 0.0449 (10) | |
C36 | 0.3934 (4) | 0.0026 (3) | 0.1666 (3) | 0.0447 (9) | |
C37 | 0.8497 (5) | 0.6525 (5) | 0.2745 (5) | 0.0816 (17) | |
H37A | 0.7687 | 0.6902 | 0.3064 | 0.098* | |
C38 | 0.3914 (7) | 0.5466 (7) | −0.1567 (7) | 0.121 (3) | |
H38A | 0.3087 | 0.5801 | −0.1274 | 0.146* | |
O1 | −0.0511 (4) | 0.8438 (5) | −0.0238 (4) | 0.1211 (18) | |
O2 | 0.1432 (5) | 0.8149 (5) | −0.0192 (4) | 0.133 (2) | |
O3 | 0.0979 (5) | 0.7057 (4) | −0.1124 (4) | 0.1088 (16) | |
O4 | 0.0749 (4) | 0.8882 (4) | −0.1540 (3) | 0.0842 (12) | |
O5 | 0.4562 (15) | 0.1597 (17) | 0.6529 (10) | 0.337 (10) | |
O6 | 0.4280 (11) | 0.3121 (14) | 0.6263 (9) | 0.302 (8) | |
O7 | 0.5457 (6) | 0.2088 (10) | 0.5049 (6) | 0.209 (4) | |
O8 | 0.6060 (5) | 0.2082 (8) | 0.6438 (5) | 0.171 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mn1 | 0.0406 (3) | 0.0427 (4) | 0.0464 (4) | −0.0163 (3) | −0.0060 (3) | −0.0026 (3) |
N1 | 0.054 (2) | 0.047 (2) | 0.048 (2) | −0.0163 (16) | −0.0063 (17) | −0.0079 (18) |
N2 | 0.0457 (19) | 0.049 (2) | 0.047 (2) | −0.0175 (16) | −0.0081 (15) | −0.0025 (17) |
N3 | 0.0434 (19) | 0.059 (2) | 0.046 (2) | −0.0143 (16) | −0.0063 (16) | −0.0063 (18) |
N4 | 0.048 (2) | 0.052 (2) | 0.049 (2) | −0.0206 (16) | −0.0098 (16) | 0.0042 (17) |
N5 | 0.0456 (18) | 0.044 (2) | 0.0474 (19) | −0.0201 (15) | −0.0080 (15) | −0.0019 (16) |
N6 | 0.0462 (19) | 0.048 (2) | 0.051 (2) | −0.0198 (16) | −0.0081 (16) | 0.0012 (17) |
Cl1 | 0.0616 (7) | 0.0670 (8) | 0.0638 (7) | −0.0316 (6) | −0.0224 (6) | 0.0070 (6) |
Cl2 | 0.0522 (7) | 0.0924 (11) | 0.1138 (13) | −0.0297 (7) | −0.0122 (8) | −0.0116 (9) |
Cl3 | 0.1213 (14) | 0.0987 (13) | 0.1261 (16) | −0.0524 (11) | −0.0266 (12) | 0.0005 (12) |
Cl4 | 0.1116 (13) | 0.1317 (17) | 0.0785 (11) | −0.0334 (12) | −0.0192 (10) | 0.0012 (11) |
Cl5 | 0.0974 (11) | 0.0802 (11) | 0.0964 (12) | −0.0211 (9) | −0.0114 (9) | 0.0052 (9) |
Cl6 | 0.164 (2) | 0.129 (2) | 0.134 (2) | −0.0160 (16) | −0.0431 (17) | −0.0002 (16) |
Cl7 | 0.148 (2) | 0.1082 (18) | 0.239 (4) | −0.0399 (15) | −0.038 (2) | 0.035 (2) |
Cl8 | 0.1016 (13) | 0.1234 (17) | 0.1420 (19) | −0.0376 (12) | −0.0291 (13) | 0.0012 (14) |
C1 | 0.066 (3) | 0.065 (3) | 0.055 (3) | −0.024 (2) | −0.013 (2) | −0.009 (2) |
C2 | 0.086 (4) | 0.089 (4) | 0.069 (3) | −0.034 (3) | −0.017 (3) | −0.023 (3) |
C3 | 0.082 (4) | 0.052 (3) | 0.089 (4) | −0.027 (3) | −0.012 (3) | −0.017 (3) |
C4 | 0.058 (3) | 0.049 (3) | 0.080 (4) | −0.024 (2) | −0.004 (2) | −0.014 (3) |
C5 | 0.084 (4) | 0.044 (3) | 0.101 (5) | −0.026 (3) | −0.019 (3) | 0.003 (3) |
C6 | 0.072 (3) | 0.050 (3) | 0.097 (5) | −0.022 (3) | −0.006 (3) | 0.015 (3) |
C7 | 0.045 (2) | 0.055 (3) | 0.067 (3) | −0.010 (2) | −0.001 (2) | 0.007 (2) |
C8 | 0.065 (3) | 0.068 (3) | 0.059 (3) | −0.018 (3) | −0.010 (2) | 0.012 (3) |
C9 | 0.069 (3) | 0.087 (4) | 0.047 (3) | −0.022 (3) | −0.015 (2) | 0.001 (3) |
C10 | 0.059 (3) | 0.058 (3) | 0.052 (3) | −0.021 (2) | −0.007 (2) | −0.001 (2) |
C11 | 0.041 (2) | 0.048 (3) | 0.052 (3) | −0.0139 (18) | 0.0006 (18) | −0.002 (2) |
C12 | 0.045 (2) | 0.043 (2) | 0.053 (3) | −0.0126 (18) | −0.0051 (19) | −0.007 (2) |
C13 | 0.048 (3) | 0.082 (4) | 0.062 (3) | −0.016 (2) | −0.011 (2) | −0.001 (3) |
C14 | 0.047 (3) | 0.098 (4) | 0.080 (4) | −0.019 (3) | −0.021 (3) | −0.010 (3) |
C15 | 0.044 (3) | 0.084 (4) | 0.073 (4) | −0.028 (2) | 0.002 (2) | −0.017 (3) |
C16 | 0.046 (2) | 0.057 (3) | 0.066 (3) | −0.023 (2) | 0.004 (2) | −0.016 (2) |
C17 | 0.055 (3) | 0.072 (3) | 0.074 (3) | −0.030 (3) | 0.008 (3) | −0.006 (3) |
C18 | 0.075 (4) | 0.076 (4) | 0.060 (3) | −0.034 (3) | 0.007 (3) | 0.003 (3) |
C19 | 0.064 (3) | 0.053 (3) | 0.052 (3) | −0.029 (2) | −0.004 (2) | 0.005 (2) |
C20 | 0.088 (4) | 0.080 (4) | 0.050 (3) | −0.035 (3) | −0.016 (3) | 0.020 (3) |
C21 | 0.073 (4) | 0.083 (4) | 0.068 (3) | −0.024 (3) | −0.029 (3) | 0.012 (3) |
C22 | 0.053 (3) | 0.079 (4) | 0.061 (3) | −0.020 (2) | −0.014 (2) | 0.012 (3) |
C23 | 0.049 (2) | 0.043 (2) | 0.050 (2) | −0.0207 (18) | −0.0043 (19) | −0.005 (2) |
C24 | 0.048 (2) | 0.047 (2) | 0.050 (3) | −0.0172 (19) | −0.0018 (19) | −0.015 (2) |
C25 | 0.056 (3) | 0.052 (3) | 0.058 (3) | −0.028 (2) | −0.012 (2) | 0.000 (2) |
C26 | 0.084 (4) | 0.058 (3) | 0.070 (3) | −0.044 (3) | −0.021 (3) | 0.000 (3) |
C27 | 0.089 (4) | 0.049 (3) | 0.064 (3) | −0.029 (3) | −0.016 (3) | −0.006 (2) |
C28 | 0.074 (3) | 0.042 (2) | 0.048 (2) | −0.020 (2) | −0.013 (2) | 0.002 (2) |
C29 | 0.077 (3) | 0.045 (3) | 0.062 (3) | 0.001 (2) | −0.003 (3) | −0.015 (2) |
C30 | 0.058 (3) | 0.067 (3) | 0.059 (3) | −0.003 (2) | −0.001 (2) | −0.004 (3) |
C31 | 0.047 (2) | 0.056 (3) | 0.047 (2) | −0.006 (2) | −0.0069 (19) | 0.007 (2) |
C32 | 0.036 (2) | 0.073 (3) | 0.065 (3) | −0.009 (2) | −0.007 (2) | 0.002 (3) |
C33 | 0.041 (2) | 0.079 (4) | 0.072 (3) | −0.024 (2) | −0.012 (2) | 0.004 (3) |
C34 | 0.049 (2) | 0.060 (3) | 0.065 (3) | −0.022 (2) | −0.012 (2) | −0.002 (2) |
C35 | 0.042 (2) | 0.046 (2) | 0.040 (2) | −0.0087 (17) | −0.0075 (17) | 0.0045 (19) |
C36 | 0.053 (2) | 0.037 (2) | 0.042 (2) | −0.0152 (18) | −0.0093 (19) | 0.0054 (18) |
C37 | 0.061 (3) | 0.081 (4) | 0.088 (4) | −0.013 (3) | −0.002 (3) | −0.007 (3) |
C38 | 0.088 (5) | 0.110 (6) | 0.151 (8) | −0.029 (4) | −0.011 (5) | 0.017 (6) |
O1 | 0.089 (3) | 0.137 (5) | 0.122 (4) | −0.046 (3) | 0.010 (3) | 0.017 (3) |
O2 | 0.175 (5) | 0.159 (5) | 0.138 (5) | −0.106 (4) | −0.110 (4) | 0.043 (4) |
O3 | 0.167 (5) | 0.071 (3) | 0.105 (3) | −0.036 (3) | −0.066 (3) | 0.005 (3) |
O4 | 0.084 (3) | 0.094 (3) | 0.085 (3) | −0.042 (2) | −0.028 (2) | 0.030 (2) |
O5 | 0.389 (18) | 0.54 (3) | 0.284 (14) | −0.40 (2) | −0.130 (13) | 0.132 (16) |
O6 | 0.227 (10) | 0.341 (17) | 0.208 (11) | 0.095 (12) | −0.071 (9) | −0.056 (11) |
O7 | 0.112 (5) | 0.347 (13) | 0.128 (6) | −0.026 (6) | −0.029 (4) | 0.002 (7) |
O8 | 0.077 (3) | 0.297 (10) | 0.148 (5) | −0.070 (5) | −0.037 (3) | 0.018 (6) |
Mn1—N1 | 2.292 (4) | C8—H8A | 0.9300 |
Mn1—N2 | 2.284 (4) | C9—C10 | 1.387 (7) |
Mn1—N3 | 2.291 (3) | C9—H9A | 0.9300 |
Mn1—N4 | 2.277 (4) | C10—H10A | 0.9300 |
Mn1—N5 | 2.293 (3) | C11—C12 | 1.460 (6) |
Mn1—N6 | 2.282 (3) | C13—C14 | 1.412 (7) |
N1—C1 | 1.341 (6) | C13—H13A | 0.9300 |
N1—C12 | 1.376 (6) | C14—C15 | 1.375 (8) |
N2—C10 | 1.361 (6) | C14—H14A | 0.9300 |
N2—C11 | 1.364 (6) | C15—C16 | 1.402 (7) |
N3—C13 | 1.322 (6) | C15—H15A | 0.9300 |
N3—C24 | 1.378 (6) | C16—C24 | 1.432 (6) |
N4—C22 | 1.337 (6) | C16—C17 | 1.462 (8) |
N4—C23 | 1.375 (5) | C17—C18 | 1.328 (8) |
N5—C36 | 1.356 (5) | C17—H17A | 0.9300 |
N5—C25 | 1.361 (5) | C18—C19 | 1.445 (7) |
N6—C34 | 1.352 (5) | C18—H18A | 0.9300 |
N6—C35 | 1.372 (5) | C19—C20 | 1.394 (7) |
Cl1—O2 | 1.413 (4) | C19—C23 | 1.440 (7) |
Cl1—O1 | 1.415 (5) | C20—C21 | 1.353 (7) |
Cl1—O4 | 1.434 (4) | C20—H20A | 0.9300 |
Cl1—O3 | 1.455 (5) | C21—C22 | 1.415 (8) |
Cl2—O5 | 1.298 (9) | C21—H21A | 0.9300 |
Cl2—O6 | 1.326 (11) | C22—H22A | 0.9300 |
Cl2—O8 | 1.345 (6) | C23—C24 | 1.425 (6) |
Cl2—O7 | 1.427 (8) | C25—C26 | 1.390 (7) |
Cl3—C37 | 1.782 (7) | C25—H25A | 0.9300 |
Cl4—C37 | 1.773 (7) | C26—C27 | 1.372 (7) |
Cl5—C37 | 1.791 (7) | C26—H26A | 0.9300 |
Cl6—C38 | 1.815 (10) | C27—C28 | 1.409 (7) |
Cl7—C38 | 1.721 (9) | C27—H27A | 0.9300 |
Cl8—C38 | 1.766 (10) | C28—C29 | 1.422 (7) |
C1—C2 | 1.419 (8) | C28—C36 | 1.441 (6) |
C1—H1A | 0.9300 | C29—C30 | 1.382 (8) |
C2—C3 | 1.353 (9) | C29—H29A | 0.9300 |
C2—H2A | 0.9300 | C30—C31 | 1.428 (7) |
C3—C4 | 1.426 (8) | C30—H30A | 0.9300 |
C3—H3A | 0.9300 | C31—C32 | 1.418 (7) |
C4—C12 | 1.419 (6) | C31—C35 | 1.422 (6) |
C4—C5 | 1.453 (8) | C32—C33 | 1.376 (7) |
C5—C6 | 1.357 (9) | C32—H32A | 0.9300 |
C5—H5A | 0.9300 | C33—C34 | 1.385 (7) |
C6—C7 | 1.454 (8) | C33—H33A | 0.9300 |
C6—H6A | 0.9300 | C34—H34A | 0.9300 |
C7—C11 | 1.420 (7) | C35—C36 | 1.448 (6) |
C7—C8 | 1.427 (8) | C37—H37A | 0.9800 |
C8—C9 | 1.375 (8) | C38—H38A | 0.9800 |
N1—Mn1—N5 | 158.9 (1) | C14—C13—H13A | 118.9 |
N2—Mn1—N1 | 73.8 (1) | C15—C14—C13 | 119.9 (5) |
N2—Mn1—N3 | 93.0 (1) | C15—C14—H14A | 120.0 |
N2—Mn1—N5 | 94.4 (1) | C13—C14—H14A | 120.0 |
N3—Mn1—N1 | 105.4 (1) | C14—C15—C16 | 119.9 (4) |
N3—Mn1—N5 | 92.4 (1) | C14—C15—H15A | 120.1 |
N4—Mn1—N1 | 93.6 (1) | C16—C15—H15A | 120.1 |
N4—Mn1—N2 | 158.6 (1) | C15—C16—C24 | 117.0 (5) |
N4—Mn1—N3 | 73.4 (1) | C15—C16—C17 | 124.2 (4) |
N4—Mn1—N5 | 102.5 (1) | C24—C16—C17 | 118.8 (5) |
N4—Mn1—N6 | 99.2 (1) | C18—C17—C16 | 121.9 (5) |
N6—Mn1—N1 | 91.3 (1) | C18—C17—H17A | 119.0 |
N6—Mn1—N2 | 98.3 (1) | C16—C17—H17A | 119.0 |
N6—Mn1—N3 | 162.0 (1) | C17—C18—C19 | 121.2 (5) |
N6—Mn1—N5 | 72.8 (1) | C17—C18—H18A | 119.4 |
C1—N1—C12 | 117.8 (4) | C19—C18—H18A | 119.4 |
C1—N1—Mn1 | 127.4 (3) | C20—C19—C23 | 118.4 (4) |
C12—N1—Mn1 | 114.7 (3) | C20—C19—C18 | 122.9 (5) |
C10—N2—C11 | 117.8 (4) | C23—C19—C18 | 118.7 (5) |
C10—N2—Mn1 | 126.8 (3) | C21—C20—C19 | 119.2 (5) |
C11—N2—Mn1 | 115.4 (3) | C21—C20—H20A | 120.4 |
C13—N3—C24 | 118.9 (4) | C19—C20—H20A | 120.4 |
C13—N3—Mn1 | 126.6 (3) | C20—C21—C22 | 120.2 (5) |
C24—N3—Mn1 | 114.3 (3) | C20—C21—H21A | 119.9 |
C22—N4—C23 | 117.2 (4) | C22—C21—H21A | 119.9 |
C22—N4—Mn1 | 127.3 (3) | N4—C22—C21 | 123.2 (5) |
C23—N4—Mn1 | 115.6 (3) | N4—C22—H22A | 118.4 |
C36—N5—C25 | 116.4 (4) | C21—C22—H22A | 118.4 |
C36—N5—Mn1 | 116.3 (3) | N4—C23—C24 | 117.7 (4) |
C25—N5—Mn1 | 127.3 (3) | N4—C23—C19 | 121.8 (4) |
C34—N6—C35 | 118.1 (4) | C24—C23—C19 | 120.4 (4) |
C34—N6—Mn1 | 126.3 (3) | N3—C24—C23 | 118.9 (4) |
C35—N6—Mn1 | 115.5 (3) | N3—C24—C16 | 122.2 (4) |
O2—Cl1—O1 | 114.0 (4) | C23—C24—C16 | 119.0 (4) |
O2—Cl1—O4 | 110.8 (3) | N5—C25—C26 | 124.3 (4) |
O1—Cl1—O4 | 109.8 (3) | N5—C25—H25A | 117.8 |
O2—Cl1—O3 | 107.6 (4) | C26—C25—H25A | 117.8 |
O1—Cl1—O3 | 105.9 (4) | C27—C26—C25 | 119.1 (4) |
O4—Cl1—O3 | 108.4 (3) | C27—C26—H26A | 120.4 |
O5—Cl2—O6 | 93.9 (11) | C25—C26—H26A | 120.4 |
O5—Cl2—O8 | 109.8 (8) | C26—C27—C28 | 119.9 (5) |
O6—Cl2—O8 | 115.8 (8) | C26—C27—H27A | 120.0 |
O5—Cl2—O7 | 117.0 (9) | C28—C27—H27A | 120.0 |
O6—Cl2—O7 | 105.2 (7) | C27—C28—C29 | 124.0 (5) |
O8—Cl2—O7 | 113.7 (4) | C27—C28—C36 | 116.9 (4) |
N1—C1—C2 | 123.0 (5) | C29—C28—C36 | 119.0 (4) |
N1—C1—H1A | 118.5 | C30—C29—C28 | 121.4 (5) |
C2—C1—H1A | 118.5 | C30—C29—H29A | 119.3 |
C3—C2—C1 | 119.5 (5) | C28—C29—H29A | 119.3 |
C3—C2—H2A | 120.3 | C29—C30—C31 | 120.8 (5) |
C1—C2—H2A | 120.3 | C29—C30—H30A | 119.6 |
C2—C3—C4 | 119.9 (5) | C31—C30—H30A | 119.6 |
C2—C3—H3A | 120.1 | C32—C31—C35 | 117.1 (4) |
C4—C3—H3A | 120.1 | C32—C31—C30 | 122.9 (4) |
C12—C4—C3 | 117.4 (5) | C35—C31—C30 | 119.9 (4) |
C12—C4—C5 | 118.9 (5) | C33—C32—C31 | 119.3 (4) |
C3—C4—C5 | 123.7 (5) | C33—C32—H32A | 120.3 |
C6—C5—C4 | 122.0 (5) | C31—C32—H32A | 120.3 |
C6—C5—H5A | 119.0 | C32—C33—C34 | 120.6 (4) |
C4—C5—H5A | 119.0 | C32—C33—H33A | 119.7 |
C5—C6—C7 | 120.4 (5) | C34—C33—H33A | 119.7 |
C5—C6—H6A | 119.8 | N6—C34—C33 | 122.3 (5) |
C7—C6—H6A | 119.8 | N6—C34—H34A | 118.8 |
C11—C7—C8 | 117.6 (5) | C33—C34—H34A | 118.8 |
C11—C7—C6 | 119.5 (5) | N6—C35—C31 | 122.5 (4) |
C8—C7—C6 | 122.8 (5) | N6—C35—C36 | 118.2 (4) |
C9—C8—C7 | 119.1 (5) | C31—C35—C36 | 119.2 (4) |
C9—C8—H8A | 120.4 | N5—C36—C28 | 123.3 (4) |
C7—C8—H8A | 120.4 | N5—C36—C35 | 117.1 (4) |
C8—C9—C10 | 119.9 (5) | C28—C36—C35 | 119.6 (4) |
C8—C9—H9A | 120.1 | Cl4—C37—Cl3 | 110.4 (4) |
C10—C9—H9A | 120.1 | Cl4—C37—Cl5 | 110.6 (3) |
N2—C10—C9 | 123.1 (5) | Cl3—C37—Cl5 | 108.5 (3) |
N2—C10—H10A | 118.4 | Cl4—C37—H37A | 109.1 |
C9—C10—H10A | 118.4 | Cl3—C37—H37A | 109.1 |
N2—C11—C7 | 122.4 (4) | Cl5—C37—H37A | 109.1 |
N2—C11—C12 | 118.0 (4) | Cl7—C38—Cl8 | 112.5 (6) |
C7—C11—C12 | 119.6 (4) | Cl7—C38—Cl6 | 111.6 (5) |
N1—C12—C4 | 122.4 (4) | Cl8—C38—Cl6 | 110.4 (4) |
N1—C12—C11 | 118.0 (4) | Cl7—C38—H38A | 107.4 |
C4—C12—C11 | 119.6 (4) | Cl8—C38—H38A | 107.4 |
N3—C13—C14 | 122.1 (5) | Cl6—C38—H38A | 107.4 |
N3—C13—H13A | 118.9 | ||
N4—Mn1—N1—C1 | 18.4 (4) | Mn1—N1—C12—C4 | −175.8 (3) |
N6—Mn1—N1—C1 | −80.9 (4) | C1—N1—C12—C11 | −179.8 (4) |
N2—Mn1—N1—C1 | −179.1 (4) | Mn1—N1—C12—C11 | 4.0 (4) |
N3—Mn1—N1—C1 | 92.2 (4) | C3—C4—C12—N1 | 0.0 (7) |
N5—Mn1—N1—C1 | −121.4 (4) | C5—C4—C12—N1 | −179.7 (4) |
N4—Mn1—N1—C12 | −165.8 (3) | C3—C4—C12—C11 | −179.8 (4) |
N6—Mn1—N1—C12 | 94.9 (3) | C5—C4—C12—C11 | 0.4 (6) |
N2—Mn1—N1—C12 | −3.4 (3) | N2—C11—C12—N1 | −1.9 (5) |
N3—Mn1—N1—C12 | −92.1 (3) | C7—C11—C12—N1 | 178.0 (4) |
N5—Mn1—N1—C12 | 54.3 (5) | N2—C11—C12—C4 | 177.9 (4) |
N4—Mn1—N2—C10 | −121.9 (4) | C7—C11—C12—C4 | −2.2 (6) |
N6—Mn1—N2—C10 | 93.5 (3) | C24—N3—C13—C14 | −0.9 (7) |
N3—Mn1—N2—C10 | −72.4 (3) | Mn1—N3—C13—C14 | 174.1 (4) |
N1—Mn1—N2—C10 | −177.5 (4) | N3—C13—C14—C15 | 1.2 (9) |
N5—Mn1—N2—C10 | 20.2 (3) | C13—C14—C15—C16 | −0.3 (8) |
N4—Mn1—N2—C11 | 58.1 (5) | C14—C15—C16—C24 | −0.8 (7) |
N6—Mn1—N2—C11 | −86.5 (3) | C14—C15—C16—C17 | 179.2 (5) |
N3—Mn1—N2—C11 | 107.6 (3) | C15—C16—C17—C18 | −180.0 (5) |
N1—Mn1—N2—C11 | 2.4 (3) | C24—C16—C17—C18 | 0.0 (8) |
N5—Mn1—N2—C11 | −159.8 (3) | C16—C17—C18—C19 | −1.5 (9) |
N4—Mn1—N3—C13 | −178.1 (4) | C17—C18—C19—C20 | −179.6 (5) |
N6—Mn1—N3—C13 | −110.1 (5) | C17—C18—C19—C23 | 0.7 (8) |
N2—Mn1—N3—C13 | 18.7 (4) | C23—C19—C20—C21 | −0.7 (8) |
N1—Mn1—N3—C13 | 92.7 (4) | C18—C19—C20—C21 | 179.6 (5) |
N5—Mn1—N3—C13 | −75.7 (4) | C19—C20—C21—C22 | 0.2 (9) |
N4—Mn1—N3—C24 | −2.8 (3) | C23—N4—C22—C21 | −0.5 (7) |
N6—Mn1—N3—C24 | 65.1 (5) | Mn1—N4—C22—C21 | −179.8 (4) |
N2—Mn1—N3—C24 | −166.0 (3) | C20—C21—C22—N4 | 0.5 (9) |
N1—Mn1—N3—C24 | −92.0 (3) | C22—N4—C23—C24 | 178.8 (4) |
N5—Mn1—N3—C24 | 99.5 (3) | Mn1—N4—C23—C24 | −1.8 (5) |
N6—Mn1—N4—C22 | 18.6 (4) | C22—N4—C23—C19 | −0.1 (6) |
N2—Mn1—N4—C22 | −125.9 (4) | Mn1—N4—C23—C19 | 179.2 (3) |
N3—Mn1—N4—C22 | −178.3 (4) | C20—C19—C23—N4 | 0.7 (7) |
N1—Mn1—N4—C22 | −73.3 (4) | C18—C19—C23—N4 | −179.6 (4) |
N5—Mn1—N4—C22 | 92.9 (4) | C20—C19—C23—C24 | −178.2 (4) |
N6—Mn1—N4—C23 | −160.6 (3) | C18—C19—C23—C24 | 1.5 (7) |
N2—Mn1—N4—C23 | 54.9 (5) | C13—N3—C24—C23 | 178.7 (4) |
N3—Mn1—N4—C23 | 2.5 (3) | Mn1—N3—C24—C23 | 3.0 (5) |
N1—Mn1—N4—C23 | 107.5 (3) | C13—N3—C24—C16 | −0.3 (6) |
N5—Mn1—N4—C23 | −86.3 (3) | Mn1—N3—C24—C16 | −175.9 (3) |
N4—Mn1—N5—C36 | −94.3 (3) | N4—C23—C24—N3 | −0.8 (6) |
N6—Mn1—N5—C36 | 1.6 (3) | C19—C23—C24—N3 | 178.1 (4) |
N2—Mn1—N5—C36 | 98.9 (3) | N4—C23—C24—C16 | 178.1 (4) |
N3—Mn1—N5—C36 | −167.8 (3) | C19—C23—C24—C16 | −2.9 (6) |
N1—Mn1—N5—C36 | 44.4 (5) | C15—C16—C24—N3 | 1.1 (6) |
N4—Mn1—N5—C25 | 86.3 (4) | C17—C16—C24—N3 | −178.9 (4) |
N6—Mn1—N5—C25 | −177.8 (4) | C15—C16—C24—C23 | −177.8 (4) |
N2—Mn1—N5—C25 | −80.5 (4) | C17—C16—C24—C23 | 2.2 (6) |
N3—Mn1—N5—C25 | 12.7 (4) | C36—N5—C25—C26 | 1.1 (7) |
N1—Mn1—N5—C25 | −135.0 (4) | Mn1—N5—C25—C26 | −179.5 (4) |
N4—Mn1—N6—C34 | −84.3 (4) | N5—C25—C26—C27 | 0.2 (8) |
N2—Mn1—N6—C34 | 83.4 (4) | C25—C26—C27—C28 | −1.2 (8) |
N3—Mn1—N6—C34 | −148.4 (4) | C26—C27—C28—C29 | −175.8 (5) |
N1—Mn1—N6—C34 | 9.6 (4) | C26—C27—C28—C36 | 0.9 (7) |
N5—Mn1—N6—C34 | 175.4 (4) | C27—C28—C29—C30 | 176.0 (5) |
N4—Mn1—N6—C35 | 100.0 (3) | C36—C28—C29—C30 | −0.6 (8) |
N2—Mn1—N6—C35 | −92.3 (3) | C28—C29—C30—C31 | 0.5 (8) |
N3—Mn1—N6—C35 | 35.9 (6) | C29—C30—C31—C32 | −176.6 (5) |
N1—Mn1—N6—C35 | −166.1 (3) | C29—C30—C31—C35 | 1.2 (8) |
N5—Mn1—N6—C35 | −0.3 (3) | C35—C31—C32—C33 | 2.3 (7) |
C12—N1—C1—C2 | 0.4 (7) | C30—C31—C32—C33 | −179.9 (5) |
Mn1—N1—C1—C2 | 176.1 (4) | C31—C32—C33—C34 | −0.2 (8) |
N1—C1—C2—C3 | −1.7 (8) | C35—N6—C34—C33 | 1.3 (7) |
C1—C2—C3—C4 | 2.1 (8) | Mn1—N6—C34—C33 | −174.4 (4) |
C2—C3—C4—C12 | −1.3 (8) | C32—C33—C34—N6 | −1.7 (8) |
C2—C3—C4—C5 | 178.5 (5) | C34—N6—C35—C31 | 1.1 (6) |
C12—C4—C5—C6 | 0.7 (8) | Mn1—N6—C35—C31 | 177.2 (3) |
C3—C4—C5—C6 | −179.1 (5) | C34—N6—C35—C36 | −177.0 (4) |
C4—C5—C6—C7 | 0.0 (8) | Mn1—N6—C35—C36 | −1.0 (5) |
C5—C6—C7—C11 | −1.8 (7) | C32—C31—C35—N6 | −2.8 (6) |
C5—C6—C7—C8 | 178.9 (5) | C30—C31—C35—N6 | 179.3 (4) |
C11—C7—C8—C9 | −1.0 (7) | C32—C31—C35—C36 | 175.3 (4) |
C6—C7—C8—C9 | 178.3 (5) | C30—C31—C35—C36 | −2.6 (6) |
C7—C8—C9—C10 | −0.8 (7) | C25—N5—C36—C28 | −1.3 (6) |
C11—N2—C10—C9 | −0.9 (6) | Mn1—N5—C36—C28 | 179.2 (3) |
Mn1—N2—C10—C9 | 179.1 (3) | C25—N5—C36—C35 | 176.8 (4) |
C8—C9—C10—N2 | 1.9 (7) | Mn1—N5—C36—C35 | −2.7 (5) |
C10—N2—C11—C7 | −1.1 (6) | C27—C28—C36—N5 | 0.3 (7) |
Mn1—N2—C11—C7 | 178.9 (3) | C29—C28—C36—N5 | 177.2 (4) |
C10—N2—C11—C12 | 178.7 (4) | C27—C28—C36—C35 | −177.7 (4) |
Mn1—N2—C11—C12 | −1.3 (4) | C29—C28—C36—C35 | −0.8 (6) |
C8—C7—C11—N2 | 2.1 (6) | N6—C35—C36—N5 | 2.5 (6) |
C6—C7—C11—N2 | −177.3 (4) | C31—C35—C36—N5 | −175.7 (4) |
C8—C7—C11—C12 | −177.8 (4) | N6—C35—C36—C28 | −179.4 (4) |
C6—C7—C11—C12 | 2.9 (6) | C31—C35—C36—C28 | 2.4 (6) |
C1—N1—C12—C4 | 0.4 (6) |