Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680502012X/fl6170sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680502012X/fl6170Isup2.hkl |
CCDC reference: 282345
Data collection: CrystalClear (Rigaku, 1999); cell refinement: CrystalClear; data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: DIRDIF99 (Beurskens et al., 1999), CRYSTALS (Watkin et al., 1996) and SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Please provide missing details; software used to prepare material for publication: CrystalStructure.
[Ni(C15H19BCl3N6)2] | Z = 2 |
Mr = 859.84 | F(000) = 884 |
Triclinic, P1 | Dx = 1.468 Mg m−3 |
Hall symbol: -P 1 | Melting point: 250 K |
a = 11.10 (4) Å | Mo Kα radiation, λ = 0.71070 Å |
b = 12.38 (3) Å | Cell parameters from 360 reflections |
c = 15.88 (4) Å | θ = 1.8–35.0° |
α = 90.08 (5)° | µ = 0.95 mm−1 |
β = 102.24 (5)° | T = 173 K |
γ = 113.59 (6)° | Prism, violet |
V = 1945 (10) Å3 | 0.50 × 0.35 × 0.10 mm |
Rigaku AFC-8 Mercury diffractometer | 9313 independent reflections |
Radiation source: fine-focus sealed tube | 7698 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.036 |
ω scans | θmax = 28.0°, θmin = 1.8° |
Absorption correction: multi-scan (Jacobson, 1998) | h = −14→14 |
Tmin = 0.656, Tmax = 0.909 | k = −16→16 |
26891 measured reflections | l = −20→20 |
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)] = 0.049 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.119 | H-atom parameters constrained |
S = 1.10 | w = 1/[σ2(Fo2) + (0.0481P)2 + 1.2406P] where P = (Fo2 + 2Fc2)/3 |
9313 reflections | (Δ/σ)max = 0.009 |
484 parameters | Δρmax = 0.51 e Å−3 |
0 restraints | Δρmin = −0.35 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. |
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 | ||
Ni1 | 1.0000 | 0.5000 | 0.5000 | 0.02102 (11) | |
Ni2 | 0.0000 | 0.0000 | 0.0000 | 0.02246 (11) | |
Cl1 | 0.85712 (9) | −0.00421 (6) | 0.40043 (5) | 0.04350 (19) | |
Cl2 | 0.61532 (8) | 0.57664 (7) | 0.20939 (5) | 0.04357 (19) | |
Cl3 | 1.24899 (8) | 0.50114 (7) | 0.20469 (4) | 0.03983 (18) | |
Cl4 | −0.41455 (10) | 0.01266 (9) | 0.17578 (7) | 0.0641 (3) | |
Cl5 | 0.23246 (8) | 0.05197 (7) | 0.37988 (4) | 0.03793 (17) | |
Cl6 | −0.35141 (7) | −0.51250 (6) | −0.01132 (5) | 0.03754 (17) | |
N1 | 0.7787 (2) | 0.25918 (18) | 0.46102 (13) | 0.0241 (4) | |
N2 | 0.9169 (2) | 0.31606 (17) | 0.47517 (13) | 0.0238 (4) | |
N3 | 0.8375 (2) | 0.50502 (18) | 0.40566 (13) | 0.0238 (4) | |
N4 | 0.7111 (2) | 0.42075 (18) | 0.40595 (13) | 0.0240 (4) | |
N5 | 1.1183 (2) | 0.52472 (18) | 0.40935 (13) | 0.0245 (4) | |
N6 | 1.2508 (2) | 0.60339 (18) | 0.43511 (14) | 0.0236 (4) | |
N7 | −0.2021 (2) | 0.09992 (18) | 0.00371 (14) | 0.0254 (4) | |
N8 | −0.1612 (2) | 0.01546 (18) | 0.03958 (14) | 0.0268 (5) | |
N9 | 0.1056 (2) | 0.00393 (18) | 0.12889 (13) | 0.0251 (4) | |
N10 | 0.1611 (2) | −0.07756 (18) | 0.14459 (13) | 0.0241 (4) | |
N11 | −0.0904 (2) | −0.18757 (18) | −0.00570 (14) | 0.0249 (4) | |
N12 | −0.0092 (2) | −0.24025 (17) | 0.03593 (13) | 0.0235 (4) | |
B1 | 1.3051 (3) | 0.6706 (3) | 0.52648 (19) | 0.0251 (6) | |
B2 | −0.1433 (3) | 0.1663 (3) | −0.06977 (19) | 0.0254 (6) | |
C1 | 0.9625 (3) | 0.2354 (2) | 0.45752 (16) | 0.0264 (5) | |
C2 | 0.8519 (3) | 0.1273 (2) | 0.43111 (17) | 0.0287 (6) | |
C3 | 0.7369 (3) | 0.1435 (2) | 0.43321 (16) | 0.0272 (5) | |
C4 | 1.1086 (3) | 0.2624 (2) | 0.46578 (19) | 0.0333 (6) | |
H4B | 1.1622 | 0.3479 | 0.4795 | 0.050* | |
H4C | 1.1212 | 0.2369 | 0.4111 | 0.050* | |
H4D | 1.1383 | 0.2203 | 0.5122 | 0.050* | |
C5 | 0.5933 (3) | 0.0578 (3) | 0.4083 (2) | 0.0401 (7) | |
H5A | 0.5477 | 0.0623 | 0.4539 | 0.060* | |
H5B | 0.5885 | −0.0225 | 0.4005 | 0.060* | |
H5C | 0.5488 | 0.0771 | 0.3539 | 0.060* | |
C6 | 0.6167 (3) | 0.4320 (2) | 0.34172 (17) | 0.0280 (5) | |
C7 | 0.6852 (3) | 0.5257 (2) | 0.29936 (17) | 0.0285 (5) | |
C8 | 0.8222 (2) | 0.5704 (2) | 0.34070 (16) | 0.0236 (5) | |
C9 | 0.4693 (3) | 0.3544 (3) | 0.3246 (2) | 0.0435 (8) | |
H9A | 0.4370 | 0.3553 | 0.3773 | 0.065* | |
H9B | 0.4541 | 0.2733 | 0.3068 | 0.065* | |
H9C | 0.4200 | 0.3837 | 0.2783 | 0.065* | |
C10 | 0.9345 (3) | 0.6742 (2) | 0.31920 (18) | 0.0319 (6) | |
H10B | 1.0206 | 0.6683 | 0.3426 | 0.048* | |
H10C | 0.9369 | 0.7473 | 0.3447 | 0.048* | |
H10D | 0.9200 | 0.6751 | 0.2562 | 0.048* | |
C11 | 1.0993 (3) | 0.4789 (2) | 0.32901 (16) | 0.0260 (5) | |
C12 | 1.2216 (3) | 0.5292 (2) | 0.30360 (16) | 0.0280 (6) | |
C13 | 1.3164 (3) | 0.6068 (2) | 0.37169 (17) | 0.0274 (5) | |
C14 | 0.9672 (3) | 0.3880 (2) | 0.27807 (17) | 0.0327 (6) | |
H14A | 0.8982 | 0.4198 | 0.2713 | 0.049* | |
H14B | 0.9400 | 0.3166 | 0.3087 | 0.049* | |
H14C | 0.9771 | 0.3683 | 0.2209 | 0.049* | |
C15 | 1.4632 (3) | 0.6813 (3) | 0.3788 (2) | 0.0386 (7) | |
H15A | 1.4855 | 0.7620 | 0.4022 | 0.058* | |
H15B | 1.4829 | 0.6830 | 0.3214 | 0.058* | |
H15C | 1.5175 | 0.6476 | 0.4176 | 0.058* | |
C16 | −0.2926 (3) | 0.1121 (2) | 0.04381 (19) | 0.0316 (6) | |
C17 | −0.3104 (3) | 0.0335 (3) | 0.10535 (19) | 0.0359 (6) | |
C18 | −0.2274 (3) | −0.0261 (2) | 0.10143 (17) | 0.0296 (6) | |
C19 | −0.3561 (3) | 0.1977 (3) | 0.0225 (2) | 0.0484 (8) | |
H19A | −0.4048 | 0.1816 | −0.0384 | 0.073* | |
H19B | −0.2857 | 0.2787 | 0.0328 | 0.073* | |
H19C | −0.4195 | 0.1890 | 0.0593 | 0.073* | |
C20 | −0.2141 (3) | −0.1211 (3) | 0.1554 (2) | 0.0406 (7) | |
H20A | −0.1471 | −0.1452 | 0.1398 | 0.061* | |
H20B | −0.3016 | −0.1895 | 0.1452 | 0.061* | |
H20C | −0.1849 | −0.0911 | 0.2167 | 0.061* | |
C21 | 0.2117 (2) | −0.0744 (2) | 0.22987 (16) | 0.0239 (5) | |
C22 | 0.1901 (3) | 0.0124 (2) | 0.26992 (16) | 0.0257 (5) | |
C23 | 0.1242 (3) | 0.0601 (2) | 0.20587 (16) | 0.0259 (5) | |
C24 | 0.2752 (3) | −0.1548 (2) | 0.26858 (18) | 0.0298 (6) | |
H24A | 0.2118 | −0.2374 | 0.2506 | 0.045* | |
H24B | 0.2975 | −0.1409 | 0.3318 | 0.045* | |
H24C | 0.3579 | −0.1387 | 0.2486 | 0.045* | |
C25 | 0.0804 (3) | 0.1572 (2) | 0.21751 (18) | 0.0324 (6) | |
H25A | 0.0478 | 0.1793 | 0.1607 | 0.049* | |
H25B | 0.1570 | 0.2261 | 0.2510 | 0.049* | |
H25C | 0.0075 | 0.1301 | 0.2484 | 0.049* | |
C26 | −0.2162 (3) | −0.2714 (2) | −0.02746 (16) | 0.0256 (5) | |
C27 | −0.2151 (3) | −0.3776 (2) | 0.00124 (17) | 0.0269 (5) | |
C28 | −0.0837 (3) | −0.3555 (2) | 0.04167 (16) | 0.0248 (5) | |
C29 | −0.3359 (3) | −0.2507 (3) | −0.0735 (2) | 0.0373 (7) | |
H29A | −0.3064 | −0.1828 | −0.1075 | 0.056* | |
H29B | −0.3805 | −0.2344 | −0.0311 | 0.056* | |
H29C | −0.3995 | −0.3213 | −0.1122 | 0.056* | |
C30 | −0.0283 (3) | −0.4362 (2) | 0.08815 (18) | 0.0346 (6) | |
H30A | 0.0530 | −0.4293 | 0.0695 | 0.052* | |
H30B | −0.0962 | −0.5180 | 0.0749 | 0.052* | |
H30C | −0.0052 | −0.4143 | 0.1506 | 0.052* | |
H49 | 1.408 (3) | 0.729 (2) | 0.5344 (16) | 0.018 (6)* | |
H50 | −0.192 (3) | 0.223 (2) | −0.0920 (16) | 0.021 (6)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ni1 | 0.0198 (2) | 0.0223 (2) | 0.0231 (2) | 0.01012 (18) | 0.00645 (17) | 0.00400 (17) |
Ni2 | 0.0292 (2) | 0.0225 (2) | 0.0236 (2) | 0.01719 (19) | 0.00882 (18) | 0.00712 (17) |
Cl1 | 0.0622 (5) | 0.0289 (4) | 0.0453 (4) | 0.0246 (4) | 0.0126 (4) | −0.0010 (3) |
Cl2 | 0.0386 (4) | 0.0543 (5) | 0.0378 (4) | 0.0212 (3) | 0.0042 (3) | 0.0225 (3) |
Cl3 | 0.0481 (4) | 0.0627 (5) | 0.0270 (3) | 0.0376 (4) | 0.0160 (3) | 0.0105 (3) |
Cl4 | 0.0709 (6) | 0.0774 (6) | 0.0714 (6) | 0.0393 (5) | 0.0546 (5) | 0.0238 (5) |
Cl5 | 0.0454 (4) | 0.0499 (4) | 0.0244 (3) | 0.0266 (3) | 0.0057 (3) | 0.0019 (3) |
Cl6 | 0.0356 (4) | 0.0289 (3) | 0.0443 (4) | 0.0077 (3) | 0.0125 (3) | 0.0065 (3) |
N1 | 0.0226 (10) | 0.0222 (10) | 0.0258 (11) | 0.0072 (8) | 0.0059 (8) | 0.0049 (8) |
N2 | 0.0214 (10) | 0.0237 (10) | 0.0271 (11) | 0.0102 (9) | 0.0052 (8) | 0.0038 (8) |
N3 | 0.0204 (10) | 0.0257 (11) | 0.0263 (11) | 0.0097 (9) | 0.0067 (8) | 0.0063 (8) |
N4 | 0.0213 (10) | 0.0247 (10) | 0.0259 (11) | 0.0092 (8) | 0.0059 (8) | 0.0061 (8) |
N5 | 0.0226 (10) | 0.0267 (11) | 0.0264 (11) | 0.0117 (9) | 0.0069 (9) | 0.0043 (9) |
N6 | 0.0221 (10) | 0.0246 (10) | 0.0275 (11) | 0.0112 (9) | 0.0097 (9) | 0.0066 (8) |
N7 | 0.0284 (11) | 0.0254 (11) | 0.0295 (11) | 0.0167 (9) | 0.0099 (9) | 0.0060 (9) |
N8 | 0.0345 (12) | 0.0257 (11) | 0.0288 (12) | 0.0187 (10) | 0.0125 (9) | 0.0081 (9) |
N9 | 0.0331 (12) | 0.0239 (10) | 0.0264 (11) | 0.0196 (9) | 0.0078 (9) | 0.0058 (8) |
N10 | 0.0292 (11) | 0.0228 (10) | 0.0261 (11) | 0.0161 (9) | 0.0076 (9) | 0.0071 (8) |
N11 | 0.0272 (11) | 0.0241 (11) | 0.0292 (11) | 0.0169 (9) | 0.0059 (9) | 0.0060 (8) |
N12 | 0.0295 (11) | 0.0228 (10) | 0.0259 (11) | 0.0175 (9) | 0.0083 (9) | 0.0070 (8) |
B1 | 0.0211 (14) | 0.0270 (14) | 0.0278 (15) | 0.0099 (12) | 0.0069 (11) | 0.0067 (11) |
B2 | 0.0313 (15) | 0.0253 (14) | 0.0266 (15) | 0.0187 (12) | 0.0071 (12) | 0.0050 (11) |
C1 | 0.0338 (14) | 0.0286 (13) | 0.0222 (13) | 0.0180 (11) | 0.0073 (10) | 0.0053 (10) |
C2 | 0.0421 (15) | 0.0236 (13) | 0.0235 (13) | 0.0162 (12) | 0.0089 (11) | 0.0039 (10) |
C3 | 0.0350 (14) | 0.0233 (12) | 0.0221 (13) | 0.0103 (11) | 0.0074 (11) | 0.0058 (10) |
C4 | 0.0367 (15) | 0.0358 (15) | 0.0369 (15) | 0.0237 (13) | 0.0103 (12) | 0.0032 (12) |
C5 | 0.0379 (16) | 0.0305 (15) | 0.0409 (17) | 0.0016 (12) | 0.0118 (13) | −0.0021 (12) |
C6 | 0.0252 (13) | 0.0308 (13) | 0.0296 (14) | 0.0139 (11) | 0.0046 (10) | 0.0058 (11) |
C7 | 0.0299 (14) | 0.0340 (14) | 0.0241 (13) | 0.0167 (11) | 0.0042 (10) | 0.0084 (11) |
C8 | 0.0248 (12) | 0.0269 (12) | 0.0230 (12) | 0.0133 (10) | 0.0081 (10) | 0.0051 (10) |
C9 | 0.0257 (14) | 0.0496 (18) | 0.0460 (18) | 0.0113 (13) | −0.0020 (13) | 0.0157 (15) |
C10 | 0.0337 (15) | 0.0330 (14) | 0.0338 (15) | 0.0152 (12) | 0.0144 (12) | 0.0148 (12) |
C11 | 0.0317 (13) | 0.0300 (13) | 0.0234 (13) | 0.0196 (11) | 0.0065 (10) | 0.0046 (10) |
C12 | 0.0371 (15) | 0.0376 (14) | 0.0229 (13) | 0.0267 (12) | 0.0121 (11) | 0.0095 (11) |
C13 | 0.0308 (13) | 0.0314 (14) | 0.0302 (14) | 0.0197 (11) | 0.0141 (11) | 0.0122 (11) |
C14 | 0.0418 (16) | 0.0366 (15) | 0.0271 (14) | 0.0229 (13) | 0.0094 (12) | 0.0041 (11) |
C15 | 0.0310 (15) | 0.0463 (17) | 0.0464 (18) | 0.0179 (13) | 0.0207 (13) | 0.0135 (14) |
C16 | 0.0304 (14) | 0.0335 (14) | 0.0388 (16) | 0.0182 (12) | 0.0139 (12) | 0.0022 (12) |
C17 | 0.0377 (16) | 0.0383 (15) | 0.0389 (16) | 0.0163 (13) | 0.0221 (13) | 0.0057 (12) |
C18 | 0.0336 (14) | 0.0269 (13) | 0.0300 (14) | 0.0117 (11) | 0.0124 (11) | 0.0026 (11) |
C19 | 0.0493 (19) | 0.055 (2) | 0.065 (2) | 0.0379 (17) | 0.0289 (17) | 0.0146 (17) |
C20 | 0.0562 (19) | 0.0371 (16) | 0.0370 (16) | 0.0210 (15) | 0.0239 (15) | 0.0149 (13) |
C21 | 0.0211 (12) | 0.0267 (13) | 0.0253 (13) | 0.0106 (10) | 0.0067 (10) | 0.0078 (10) |
C22 | 0.0277 (13) | 0.0270 (13) | 0.0238 (13) | 0.0122 (11) | 0.0071 (10) | 0.0044 (10) |
C23 | 0.0312 (13) | 0.0248 (12) | 0.0254 (13) | 0.0140 (11) | 0.0091 (10) | 0.0045 (10) |
C24 | 0.0283 (13) | 0.0315 (14) | 0.0328 (14) | 0.0166 (11) | 0.0049 (11) | 0.0098 (11) |
C25 | 0.0413 (16) | 0.0309 (14) | 0.0319 (15) | 0.0218 (13) | 0.0083 (12) | 0.0018 (11) |
C26 | 0.0266 (13) | 0.0273 (13) | 0.0267 (13) | 0.0140 (11) | 0.0078 (10) | 0.0010 (10) |
C27 | 0.0322 (14) | 0.0258 (13) | 0.0262 (13) | 0.0130 (11) | 0.0122 (11) | 0.0046 (10) |
C28 | 0.0345 (14) | 0.0248 (12) | 0.0214 (12) | 0.0162 (11) | 0.0111 (10) | 0.0059 (10) |
C29 | 0.0294 (14) | 0.0342 (15) | 0.0498 (18) | 0.0164 (12) | 0.0056 (13) | 0.0052 (13) |
C30 | 0.0497 (17) | 0.0260 (14) | 0.0319 (15) | 0.0201 (13) | 0.0081 (13) | 0.0088 (11) |
Ni1—N2i | 2.086 (5) | C4—H4D | 0.9800 |
Ni1—N2 | 2.086 (5) | C5—H5A | 0.9800 |
Ni1—N5 | 2.091 (5) | C5—H5B | 0.9800 |
Ni1—N5i | 2.091 (5) | C5—H5C | 0.9800 |
Ni1—N3 | 2.109 (5) | C6—C7 | 1.374 (4) |
Ni1—N3i | 2.109 (5) | C6—C9 | 1.492 (6) |
Ni2—N8ii | 2.093 (6) | C7—C8 | 1.397 (6) |
Ni2—N8 | 2.093 (6) | C8—C10 | 1.491 (5) |
Ni2—N11ii | 2.122 (5) | C9—H9A | 0.9800 |
Ni2—N11 | 2.122 (5) | C9—H9B | 0.9800 |
Ni2—N9ii | 2.123 (5) | C9—H9C | 0.9800 |
Ni2—N9 | 2.123 (5) | C10—H10B | 0.9800 |
Cl1—C2 | 1.726 (4) | C10—H10C | 0.9800 |
Cl2—C7 | 1.722 (4) | C10—H10D | 0.9800 |
Cl3—C12 | 1.722 (5) | C11—C12 | 1.396 (5) |
Cl4—C17 | 1.722 (5) | C11—C14 | 1.498 (5) |
Cl5—C22 | 1.725 (5) | C12—C13 | 1.380 (5) |
Cl6—C27 | 1.722 (4) | C13—C15 | 1.495 (6) |
N1—C3 | 1.357 (4) | C14—H14A | 0.9800 |
N1—N2 | 1.374 (5) | C14—H14B | 0.9800 |
N1—B1i | 1.544 (5) | C14—H14C | 0.9800 |
N2—C1 | 1.340 (4) | C15—H15A | 0.9800 |
N3—C8 | 1.336 (4) | C15—H15B | 0.9800 |
N3—N4 | 1.374 (5) | C15—H15C | 0.9800 |
N4—C6 | 1.350 (4) | C16—C17 | 1.368 (5) |
N4—B1i | 1.545 (4) | C16—C19 | 1.494 (5) |
N5—C11 | 1.335 (4) | C17—C18 | 1.401 (5) |
N5—N6 | 1.369 (5) | C18—C20 | 1.493 (5) |
N6—C13 | 1.354 (4) | C19—H19A | 0.9800 |
N6—B1 | 1.545 (5) | C19—H19B | 0.9800 |
N7—C16 | 1.352 (4) | C19—H19C | 0.9800 |
N7—N8 | 1.377 (4) | C20—H20A | 0.9800 |
N7—B2 | 1.536 (5) | C20—H20B | 0.9800 |
N8—C18 | 1.333 (4) | C20—H20C | 0.9800 |
N9—C23 | 1.341 (4) | C21—C22 | 1.374 (4) |
N9—N10 | 1.375 (4) | C21—C24 | 1.498 (4) |
N10—C21 | 1.346 (5) | C22—C23 | 1.397 (4) |
N10—B2ii | 1.543 (5) | C23—C25 | 1.490 (4) |
N11—C26 | 1.335 (5) | C24—H24A | 0.9800 |
N11—N12 | 1.376 (4) | C24—H24B | 0.9800 |
N12—C28 | 1.348 (4) | C24—H24C | 0.9800 |
N12—B2ii | 1.538 (6) | C25—H25A | 0.9800 |
B1—N1i | 1.544 (5) | C25—H25B | 0.9800 |
B1—N4i | 1.545 (4) | C25—H25C | 0.9800 |
B1—H49 | 1.06 (3) | C26—C27 | 1.397 (4) |
B2—N12ii | 1.538 (6) | C26—C29 | 1.491 (5) |
B2—N10ii | 1.543 (5) | C27—C28 | 1.378 (6) |
B2—H50 | 1.07 (2) | C28—C30 | 1.490 (4) |
C1—C2 | 1.392 (5) | C29—H29A | 0.9800 |
C1—C4 | 1.496 (6) | C29—H29B | 0.9800 |
C2—C3 | 1.375 (6) | C29—H29C | 0.9800 |
C3—C5 | 1.483 (6) | C30—H30A | 0.9800 |
C4—H4B | 0.9800 | C30—H30B | 0.9800 |
C4—H4C | 0.9800 | C30—H30C | 0.9800 |
N2i—Ni1—N2 | 180.0 | C6—C7—C8 | 108.0 (3) |
N2i—Ni1—N5 | 87.27 (11) | C6—C7—Cl2 | 126.1 (3) |
N2—Ni1—N5 | 92.73 (11) | C8—C7—Cl2 | 125.9 (2) |
N2i—Ni1—N5i | 92.73 (11) | N3—C8—C7 | 108.3 (2) |
N2—Ni1—N5i | 87.27 (11) | N3—C8—C10 | 124.4 (3) |
N5—Ni1—N5i | 180.000 (1) | C7—C8—C10 | 127.2 (3) |
N2i—Ni1—N3 | 90.58 (13) | C6—C9—H9A | 109.5 |
N2—Ni1—N3 | 89.42 (13) | C6—C9—H9B | 109.5 |
N5—Ni1—N3 | 91.8 (3) | H9A—C9—H9B | 109.5 |
N5i—Ni1—N3 | 88.2 (3) | C6—C9—H9C | 109.5 |
N2i—Ni1—N3i | 89.42 (13) | H9A—C9—H9C | 109.5 |
N2—Ni1—N3i | 90.58 (13) | H9B—C9—H9C | 109.5 |
N5—Ni1—N3i | 88.2 (3) | C8—C10—H10B | 109.5 |
N5i—Ni1—N3i | 91.8 (3) | C8—C10—H10C | 109.5 |
N3—Ni1—N3i | 180.000 (1) | H10B—C10—H10C | 109.5 |
N8ii—Ni2—N8 | 180.00 (10) | C8—C10—H10D | 109.5 |
N8ii—Ni2—N11ii | 92.46 (15) | H10B—C10—H10D | 109.5 |
N8—Ni2—N11ii | 87.54 (15) | H10C—C10—H10D | 109.5 |
N8ii—Ni2—N11 | 87.54 (15) | N5—C11—C12 | 108.3 (3) |
N8—Ni2—N11 | 92.46 (15) | N5—C11—C14 | 123.9 (3) |
N11ii—Ni2—N11 | 180.00 (11) | C12—C11—C14 | 127.7 (3) |
N8ii—Ni2—N9ii | 93.1 (2) | C13—C12—C11 | 107.7 (3) |
N8—Ni2—N9ii | 86.9 (2) | C13—C12—Cl3 | 126.1 (3) |
N11ii—Ni2—N9ii | 88.74 (11) | C11—C12—Cl3 | 126.3 (2) |
N11—Ni2—N9ii | 91.26 (11) | N6—C13—C12 | 106.2 (3) |
N8ii—Ni2—N9 | 86.9 (2) | N6—C13—C15 | 124.5 (3) |
N8—Ni2—N9 | 93.1 (2) | C12—C13—C15 | 129.3 (3) |
N11ii—Ni2—N9 | 91.26 (11) | C11—C14—H14A | 109.5 |
N11—Ni2—N9 | 88.74 (11) | C11—C14—H14B | 109.5 |
N9ii—Ni2—N9 | 180.00 (12) | H14A—C14—H14B | 109.5 |
C3—N1—N2 | 110.2 (2) | C11—C14—H14C | 109.5 |
C3—N1—B1i | 129.7 (3) | H14A—C14—H14C | 109.5 |
N2—N1—B1i | 120.0 (3) | H14B—C14—H14C | 109.5 |
C1—N2—N1 | 107.3 (3) | C13—C15—H15A | 109.5 |
C1—N2—Ni1 | 135.5 (2) | C13—C15—H15B | 109.5 |
N1—N2—Ni1 | 116.44 (15) | H15A—C15—H15B | 109.5 |
C8—N3—N4 | 107.0 (2) | C13—C15—H15C | 109.5 |
C8—N3—Ni1 | 136.50 (19) | H15A—C15—H15C | 109.5 |
N4—N3—Ni1 | 116.5 (2) | H15B—C15—H15C | 109.5 |
C6—N4—N3 | 110.7 (3) | N7—C16—C17 | 106.6 (3) |
C6—N4—B1i | 129.7 (2) | N7—C16—C19 | 124.5 (3) |
N3—N4—B1i | 119.6 (2) | C17—C16—C19 | 128.9 (3) |
C11—N5—N6 | 107.5 (2) | C16—C17—C18 | 107.7 (3) |
C11—N5—Ni1 | 135.8 (2) | C16—C17—Cl4 | 126.2 (2) |
N6—N5—Ni1 | 116.6 (2) | C18—C17—Cl4 | 126.1 (3) |
C13—N6—N5 | 110.3 (3) | N8—C18—C17 | 108.3 (3) |
C13—N6—B1 | 129.6 (3) | N8—C18—C20 | 124.5 (3) |
N5—N6—B1 | 120.1 (2) | C17—C18—C20 | 127.1 (3) |
C16—N7—N8 | 110.0 (2) | C16—C19—H19A | 109.5 |
C16—N7—B2 | 129.5 (2) | C16—C19—H19B | 109.5 |
N8—N7—B2 | 120.5 (2) | H19A—C19—H19B | 109.5 |
C18—N8—N7 | 107.3 (2) | C16—C19—H19C | 109.5 |
C18—N8—Ni2 | 135.61 (19) | H19A—C19—H19C | 109.5 |
N7—N8—Ni2 | 116.40 (19) | H19B—C19—H19C | 109.5 |
C23—N9—N10 | 106.6 (2) | C18—C20—H20A | 109.5 |
C23—N9—Ni2 | 136.2 (2) | C18—C20—H20B | 109.5 |
N10—N9—Ni2 | 116.85 (17) | H20A—C20—H20B | 109.5 |
C21—N10—N9 | 110.8 (2) | C18—C20—H20C | 109.5 |
C21—N10—B2ii | 129.2 (2) | H20A—C20—H20C | 109.5 |
N9—N10—B2ii | 119.5 (2) | H20B—C20—H20C | 109.5 |
C26—N11—N12 | 107.1 (3) | N10—C21—C22 | 106.4 (2) |
C26—N11—Ni2 | 135.64 (18) | N10—C21—C24 | 124.1 (2) |
N12—N11—Ni2 | 116.1 (2) | C22—C21—C24 | 129.6 (3) |
C28—N12—N11 | 110.3 (3) | C21—C22—C23 | 107.7 (3) |
C28—N12—B2ii | 129.7 (2) | C21—C22—Cl5 | 125.9 (2) |
N11—N12—B2ii | 119.9 (3) | C23—C22—Cl5 | 126.4 (2) |
N1i—B1—N4i | 108.1 (2) | N9—C23—C22 | 108.5 (3) |
N1i—B1—N6 | 109.8 (2) | N9—C23—C25 | 123.9 (2) |
N4i—B1—N6 | 108.6 (3) | C22—C23—C25 | 127.6 (3) |
N1i—B1—H49 | 110.5 (13) | C21—C24—H24A | 109.5 |
N4i—B1—H49 | 110.3 (13) | C21—C24—H24B | 109.5 |
N6—B1—H49 | 109.5 (14) | H24A—C24—H24B | 109.5 |
N7—B2—N12ii | 109.3 (2) | C21—C24—H24C | 109.5 |
N7—B2—N10ii | 110.3 (3) | H24A—C24—H24C | 109.5 |
N12ii—B2—N10ii | 107.4 (2) | H24B—C24—H24C | 109.5 |
N7—B2—H50 | 109.6 (14) | C23—C25—H25A | 109.5 |
N12ii—B2—H50 | 109.6 (14) | C23—C25—H25B | 109.5 |
N10ii—B2—H50 | 110.6 (14) | H25A—C25—H25B | 109.5 |
N2—C1—C2 | 108.2 (3) | C23—C25—H25C | 109.5 |
N2—C1—C4 | 123.7 (3) | H25A—C25—H25C | 109.5 |
C2—C1—C4 | 128.0 (3) | H25B—C25—H25C | 109.5 |
C3—C2—C1 | 108.1 (3) | N11—C26—C27 | 108.6 (3) |
C3—C2—Cl1 | 125.7 (2) | N11—C26—C29 | 124.2 (3) |
C1—C2—Cl1 | 126.2 (3) | C27—C26—C29 | 127.2 (3) |
N1—C3—C2 | 106.2 (3) | C28—C27—C26 | 107.4 (2) |
N1—C3—C5 | 124.2 (3) | C28—C27—Cl6 | 125.6 (2) |
C2—C3—C5 | 129.5 (3) | C26—C27—Cl6 | 126.9 (3) |
C1—C4—H4B | 109.5 | N12—C28—C27 | 106.5 (2) |
C1—C4—H4C | 109.5 | N12—C28—C30 | 124.0 (3) |
H4B—C4—H4C | 109.5 | C27—C28—C30 | 129.4 (3) |
C1—C4—H4D | 109.5 | C26—C29—H29A | 109.5 |
H4B—C4—H4D | 109.5 | C26—C29—H29B | 109.5 |
H4C—C4—H4D | 109.5 | H29A—C29—H29B | 109.5 |
C3—C5—H5A | 109.5 | C26—C29—H29C | 109.5 |
C3—C5—H5B | 109.5 | H29A—C29—H29C | 109.5 |
H5A—C5—H5B | 109.5 | H29B—C29—H29C | 109.5 |
C3—C5—H5C | 109.5 | C28—C30—H30A | 109.5 |
H5A—C5—H5C | 109.5 | C28—C30—H30B | 109.5 |
H5B—C5—H5C | 109.5 | H30A—C30—H30B | 109.5 |
N4—C6—C7 | 106.0 (3) | C28—C30—H30C | 109.5 |
N4—C6—C9 | 124.2 (3) | H30A—C30—H30C | 109.5 |
C7—C6—C9 | 129.8 (3) | H30B—C30—H30C | 109.5 |
Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) −x, −y, −z. |