Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804029952/ac6127sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804029952/ac6127Isup2.hkl |
CCDC reference: 259079
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.
[Ni(C10H12N2O)2(H2O)2](BF4)2·4C3H7NO | Z = 1 |
Mr = 913.18 | F(000) = 478 |
Triclinic, P1 | Dx = 1.343 Mg m−3 |
a = 10.036 (3) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 10.384 (3) Å | Cell parameters from 652 reflections |
c = 13.384 (3) Å | θ = 3.2–23.0° |
α = 107.744 (5)° | µ = 0.52 mm−1 |
β = 93.331 (5)° | T = 293 K |
γ = 118.732 (5)° | Block, green |
V = 1129.4 (5) Å3 | 0.25 × 0.22 × 0.20 mm |
Bruker SMART CCD area-detector diffractometer | 3835 independent reflections |
Radiation source: fine-focus sealed tube | 2265 reflections with I > 2s/(I) |
Graphite monochromator | Rint = 0.040 |
φ and ω scans | θmax = 25.1°, θmin = 2.4° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −11→11 |
Tmin = 0.743, Tmax = 0.902 | k = −12→12 |
5657 measured reflections | l = −14→15 |
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)] = 0.074 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.201 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.98 | w = 1/[σ2(Fo2) + (0.1115P)2] where P = (Fo2 + 2Fc2)/3 |
3835 reflections | (Δ/σ)max < 0.001 |
324 parameters | Δρmax = 0.84 e Å−3 |
37 restraints | Δρmin = −0.54 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 | Occ. (<1) | |
Ni1 | 0.0000 | 1.0000 | 1.0000 | 0.0422 (4) | |
O1 | 0.0636 (5) | 0.8447 (4) | 1.0085 (3) | 0.0470 (10) | |
N1 | 0.0135 (5) | 0.9157 (5) | 0.8445 (3) | 0.0418 (11) | |
N2 | 0.2342 (6) | 0.5608 (5) | 1.0142 (4) | 0.0536 (13) | |
C1 | −0.0127 (7) | 0.9592 (7) | 0.7651 (5) | 0.0509 (15) | |
H1A | −0.0359 | 1.0387 | 0.7803 | 0.061* | |
C2 | −0.0064 (8) | 0.8910 (8) | 0.6625 (5) | 0.0597 (17) | |
H2A | −0.0225 | 0.9257 | 0.6091 | 0.072* | |
C3 | 0.0239 (8) | 0.7699 (8) | 0.6381 (5) | 0.0635 (18) | |
H3A | 0.0255 | 0.7195 | 0.5681 | 0.076* | |
C4 | 0.0516 (7) | 0.7259 (7) | 0.7208 (5) | 0.0540 (16) | |
H4A | 0.0724 | 0.6448 | 0.7068 | 0.065* | |
C5 | 0.0486 (6) | 0.8020 (6) | 0.8239 (4) | 0.0409 (13) | |
C6 | 0.0846 (6) | 0.7735 (6) | 0.9222 (4) | 0.0398 (13) | |
C7 | 0.1389 (7) | 0.6697 (7) | 0.9149 (5) | 0.0478 (14) | |
H7A | 0.1487 | 0.6161 | 0.8488 | 0.057* | |
C8 | 0.1774 (7) | 0.6481 (7) | 1.0060 (5) | 0.0491 (15) | |
H8A | 0.1613 | 0.7016 | 1.0691 | 0.059* | |
C9 | 0.2788 (8) | 0.5558 (8) | 1.1166 (6) | 0.069 (2) | |
H9A | 0.2542 | 0.6191 | 1.1720 | 0.104* | |
H9B | 0.3894 | 0.5970 | 1.1341 | 0.104* | |
H9C | 0.2225 | 0.4481 | 1.1121 | 0.104* | |
C10 | 0.2652 (11) | 0.4710 (10) | 0.9198 (6) | 0.092 (3) | |
H10A | 0.2308 | 0.4827 | 0.8565 | 0.138* | |
H10B | 0.2095 | 0.3607 | 0.9095 | 0.138* | |
H10C | 0.3756 | 0.5109 | 0.9320 | 0.138* | |
C11 | 0.6093 (13) | 0.5298 (16) | 0.6777 (10) | 0.106 (7) | 0.64 (2) |
H11A | 0.7102 | 0.5617 | 0.6688 | 0.127* | 0.64 (2) |
C12 | 0.3201 (13) | 0.359 (2) | 0.6150 (14) | 0.165 (11) | 0.64 (2) |
H12A | 0.2616 | 0.2608 | 0.6251 | 0.247* | 0.64 (2) |
H12B | 0.2661 | 0.3526 | 0.5504 | 0.247* | 0.64 (2) |
H12C | 0.3304 | 0.4442 | 0.6760 | 0.247* | 0.64 (2) |
C13 | 0.487 (3) | 0.285 (2) | 0.5112 (11) | 0.141 (10) | 0.64 (2) |
H13A | 0.3840 | 0.1958 | 0.4710 | 0.211* | 0.64 (2) |
H13B | 0.5493 | 0.2471 | 0.5338 | 0.211* | 0.64 (2) |
H13C | 0.5352 | 0.3416 | 0.4663 | 0.211* | 0.64 (2) |
O3 | 0.5784 (15) | 0.6128 (15) | 0.7602 (10) | 0.108 (6) | 0.64 (2) |
O3' | 0.600 (4) | 0.598 (5) | 0.736 (3) | 0.18 (2) | 0.36 (2) |
C11' | 0.449 (4) | 0.481 (4) | 0.698 (2) | 0.18 (3) | 0.36 (2) |
H11B | 0.3600 | 0.4650 | 0.7224 | 0.219* | 0.36 (2) |
C12' | 0.350 (3) | 0.232 (2) | 0.5342 (19) | 0.16 (2) | 0.36 (2) |
H12D | 0.2517 | 0.2143 | 0.5503 | 0.242* | 0.36 (2) |
H12E | 0.3687 | 0.1542 | 0.5445 | 0.242* | 0.36 (2) |
H12F | 0.3454 | 0.2231 | 0.4604 | 0.242* | 0.36 (2) |
C13' | 0.633 (2) | 0.435 (4) | 0.594 (4) | 0.19 (2) | 0.36 (2) |
H13D | 0.6541 | 0.3560 | 0.5993 | 0.286* | 0.36 (2) |
H13E | 0.7060 | 0.5353 | 0.6512 | 0.286* | 0.36 (2) |
H13F | 0.6425 | 0.4438 | 0.5255 | 0.286* | 0.36 (2) |
C14 | 0.4328 (11) | 1.0661 (11) | 0.8836 (9) | 0.159 (7) | |
H14A | 0.4441 | 1.0345 | 0.9424 | 0.191* | |
C15 | 0.4395 (12) | 1.0159 (14) | 0.6821 (7) | 0.126 (4) | |
H15A | 0.4785 | 0.9658 | 0.6296 | 0.190* | |
H15B | 0.3284 | 0.9658 | 0.6562 | 0.190* | |
H15C | 0.4900 | 1.1264 | 0.6934 | 0.190* | |
C16 | 0.5486 (15) | 0.9215 (14) | 0.7940 (9) | 0.147 (4) | |
H16A | 0.5726 | 0.8845 | 0.7266 | 0.220* | |
H16B | 0.6437 | 0.9907 | 0.8503 | 0.220* | |
H16C | 0.4797 | 0.8324 | 0.8113 | 0.220* | |
B1 | 0.1042 (10) | 0.7621 (10) | 0.3590 (6) | 0.075 (2) | |
F1 | 0.1212 (8) | 0.7738 (8) | 0.2633 (4) | 0.145 (2) | |
F2 | −0.0272 (10) | 0.6284 (8) | 0.3498 (6) | 0.171 (3) | |
F3 | 0.2379 (17) | 0.805 (4) | 0.4221 (16) | 0.168 (12) | 0.52 (4) |
F4 | 0.049 (4) | 0.855 (4) | 0.406 (2) | 0.200 (13) | 0.52 (4) |
F3' | 0.131 (3) | 0.8928 (15) | 0.4327 (12) | 0.158 (11) | 0.48 (4) |
F4' | 0.179 (3) | 0.696 (3) | 0.3867 (18) | 0.176 (10) | 0.48 (4) |
N3 | 0.4744 (8) | 0.3885 (8) | 0.6050 (5) | 0.0828 (19) | |
N4 | 0.4718 (8) | 1.0044 (8) | 0.7837 (5) | 0.0818 (19) | |
O2 | 0.2371 (5) | 1.1800 (5) | 1.0426 (3) | 0.0574 (11) | |
H2B | 0.2900 | 1.1860 | 0.9950 | 0.069* | |
H2C | 0.2803 | 1.2471 | 1.1073 | 0.069* | |
O4 | 0.3877 (12) | 1.1488 (12) | 0.8901 (9) | 0.229 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ni1 | 0.0527 (8) | 0.0454 (7) | 0.0353 (6) | 0.0324 (6) | 0.0096 (5) | 0.0126 (5) |
O1 | 0.068 (3) | 0.053 (2) | 0.033 (2) | 0.045 (2) | 0.0110 (18) | 0.0110 (18) |
N1 | 0.047 (3) | 0.042 (3) | 0.037 (3) | 0.026 (2) | 0.007 (2) | 0.013 (2) |
N2 | 0.057 (3) | 0.046 (3) | 0.065 (3) | 0.033 (3) | 0.009 (3) | 0.022 (3) |
C1 | 0.058 (4) | 0.057 (4) | 0.044 (4) | 0.033 (3) | 0.010 (3) | 0.022 (3) |
C2 | 0.074 (5) | 0.067 (4) | 0.038 (4) | 0.037 (4) | 0.005 (3) | 0.021 (3) |
C3 | 0.071 (5) | 0.073 (5) | 0.036 (3) | 0.034 (4) | 0.013 (3) | 0.015 (3) |
C4 | 0.061 (4) | 0.058 (4) | 0.045 (4) | 0.036 (3) | 0.016 (3) | 0.012 (3) |
C5 | 0.040 (3) | 0.039 (3) | 0.040 (3) | 0.022 (3) | 0.010 (2) | 0.008 (2) |
C6 | 0.037 (3) | 0.035 (3) | 0.047 (3) | 0.018 (3) | 0.009 (2) | 0.016 (3) |
C7 | 0.051 (4) | 0.047 (3) | 0.051 (4) | 0.032 (3) | 0.013 (3) | 0.014 (3) |
C8 | 0.048 (4) | 0.042 (3) | 0.059 (4) | 0.028 (3) | 0.011 (3) | 0.013 (3) |
C9 | 0.062 (5) | 0.060 (4) | 0.086 (5) | 0.031 (4) | 0.002 (4) | 0.033 (4) |
C10 | 0.119 (7) | 0.111 (6) | 0.102 (6) | 0.100 (6) | 0.033 (5) | 0.042 (5) |
C11 | 0.108 (14) | 0.19 (2) | 0.098 (14) | 0.116 (16) | 0.050 (12) | 0.086 (15) |
C12 | 0.058 (11) | 0.18 (2) | 0.107 (15) | 0.016 (11) | −0.009 (9) | −0.034 (13) |
C13 | 0.22 (3) | 0.17 (2) | 0.075 (11) | 0.14 (2) | 0.061 (14) | 0.025 (12) |
O3 | 0.125 (11) | 0.080 (8) | 0.056 (7) | 0.056 (7) | −0.037 (7) | −0.042 (6) |
O3' | 0.25 (4) | 0.34 (6) | 0.19 (4) | 0.25 (4) | 0.16 (3) | 0.20 (4) |
C11' | 0.26 (7) | 0.23 (6) | 0.11 (3) | 0.17 (6) | 0.02 (4) | 0.06 (4) |
C12' | 0.18 (4) | 0.14 (3) | 0.053 (18) | 0.01 (3) | 0.01 (2) | 0.016 (18) |
C13' | 0.09 (3) | 0.17 (4) | 0.27 (6) | 0.05 (3) | 0.06 (3) | 0.06 (4) |
C14 | 0.032 (5) | 0.043 (5) | 0.32 (2) | −0.012 (4) | 0.007 (8) | 0.028 (9) |
C15 | 0.112 (8) | 0.181 (11) | 0.090 (7) | 0.072 (8) | 0.026 (6) | 0.063 (7) |
C16 | 0.168 (12) | 0.170 (11) | 0.151 (10) | 0.132 (11) | 0.024 (8) | 0.051 (8) |
B1 | 0.086 (7) | 0.086 (7) | 0.063 (6) | 0.047 (6) | 0.028 (5) | 0.036 (5) |
F1 | 0.211 (7) | 0.207 (6) | 0.083 (4) | 0.139 (6) | 0.067 (4) | 0.078 (4) |
F2 | 0.203 (8) | 0.105 (5) | 0.157 (6) | 0.054 (5) | 0.077 (6) | 0.032 (4) |
F3 | 0.131 (13) | 0.26 (3) | 0.121 (14) | 0.101 (17) | 0.002 (9) | 0.085 (17) |
F4 | 0.33 (3) | 0.26 (3) | 0.21 (2) | 0.24 (3) | 0.20 (2) | 0.158 (19) |
F3' | 0.29 (3) | 0.035 (7) | 0.067 (9) | 0.050 (11) | 0.011 (13) | −0.010 (6) |
F4' | 0.19 (2) | 0.133 (17) | 0.21 (2) | 0.109 (17) | −0.019 (15) | 0.049 (14) |
N3 | 0.085 (5) | 0.088 (5) | 0.058 (4) | 0.043 (4) | −0.004 (4) | 0.013 (4) |
N4 | 0.085 (5) | 0.084 (5) | 0.071 (4) | 0.047 (4) | 0.023 (3) | 0.017 (4) |
O2 | 0.056 (3) | 0.053 (2) | 0.048 (2) | 0.026 (2) | 0.0070 (19) | 0.006 (2) |
O4 | 0.132 (9) | 0.157 (9) | 0.238 (12) | 0.006 (7) | 0.099 (8) | −0.013 (8) |
Ni1—O1 | 2.028 (3) | C12—H12B | 0.9600 |
Ni1—O1i | 2.028 (3) | C12—H12C | 0.9600 |
Ni1—N1 | 2.038 (4) | C13—N3 | 1.441 (9) |
Ni1—N1i | 2.038 (4) | C13—H13A | 0.9600 |
Ni1—O2i | 2.097 (4) | C13—H13B | 0.9600 |
Ni1—O2 | 2.097 (4) | C13—H13C | 0.9600 |
O1—C6 | 1.259 (6) | O3'—C11' | 1.339 (9) |
N1—C1 | 1.333 (7) | C11'—N3 | 1.439 (11) |
N1—C5 | 1.344 (7) | C11'—H11B | 0.9300 |
N2—C8 | 1.307 (7) | C12'—N3 | 1.440 (10) |
N2—C9 | 1.441 (8) | C12'—H12D | 0.9600 |
N2—C10 | 1.472 (8) | C12'—H12E | 0.9600 |
C1—C2 | 1.360 (8) | C12'—H12F | 0.9600 |
C1—H1A | 0.9300 | C13'—N3 | 1.452 (11) |
C2—C3 | 1.382 (9) | C13'—H13D | 0.9600 |
C2—H2A | 0.9300 | C13'—H13E | 0.9600 |
C3—C4 | 1.380 (9) | C13'—H13F | 0.9600 |
C3—H3A | 0.9300 | C14—O4 | 1.134 (10) |
C4—C5 | 1.376 (7) | C14—N4 | 1.460 (9) |
C4—H4A | 0.9300 | C14—H14A | 0.9599 |
C5—C6 | 1.494 (8) | C15—N4 | 1.433 (7) |
C6—C7 | 1.406 (7) | C15—H15A | 0.9600 |
C7—C8 | 1.371 (8) | C15—H15B | 0.9600 |
C7—H7A | 0.9300 | C15—H15C | 0.9600 |
C8—H8A | 0.9300 | C16—N4 | 1.432 (8) |
C9—H9A | 0.9600 | C16—H16A | 0.9600 |
C9—H9B | 0.9600 | C16—H16B | 0.9600 |
C9—H9C | 0.9600 | C16—H16C | 0.9600 |
C10—H10A | 0.9600 | B1—F3' | 1.300 (9) |
C10—H10B | 0.9600 | B1—F4' | 1.335 (10) |
C10—H10C | 0.9600 | B1—F3 | 1.331 (9) |
C11—O3 | 1.332 (8) | B1—F1 | 1.336 (7) |
C11—N3 | 1.414 (10) | B1—F4 | 1.345 (10) |
C11—H11A | 0.9300 | B1—F2 | 1.342 (8) |
C12—N3 | 1.450 (9) | O2—H2B | 0.8501 |
C12—H12A | 0.9600 | O2—H2C | 0.8500 |
O1—Ni1—O1i | 180.000 (3) | N3—C13—H13C | 109.5 |
O1—Ni1—N1 | 80.00 (16) | H13A—C13—H13C | 109.5 |
O1i—Ni1—N1 | 100.00 (16) | H13B—C13—H13C | 109.5 |
O1—Ni1—N1i | 100.00 (16) | O3'—C11'—N3 | 95 (3) |
O1i—Ni1—N1i | 80.00 (16) | O3'—C11'—H11B | 132.6 |
N1—Ni1—N1i | 180.000 (2) | N3—C11'—H11B | 132.6 |
O1—Ni1—O2i | 90.27 (16) | N3—C12'—H12D | 109.5 |
O1i—Ni1—O2i | 89.73 (16) | N3—C12'—H12E | 109.5 |
N1—Ni1—O2i | 90.02 (17) | H12D—C12'—H12E | 109.5 |
N1i—Ni1—O2i | 89.98 (17) | N3—C12'—H12F | 109.5 |
O1—Ni1—O2 | 89.73 (16) | H12D—C12'—H12F | 109.5 |
O1i—Ni1—O2 | 90.27 (16) | H12E—C12'—H12F | 109.5 |
N1—Ni1—O2 | 89.98 (17) | N3—C13'—H13D | 109.5 |
N1i—Ni1—O2 | 90.02 (17) | N3—C13'—H13E | 109.5 |
O2i—Ni1—O2 | 180.0 | H13D—C13'—H13E | 109.5 |
C6—O1—Ni1 | 115.1 (3) | N3—C13'—H13F | 109.5 |
C1—N1—C5 | 119.6 (5) | H13D—C13'—H13F | 109.5 |
C1—N1—Ni1 | 126.6 (4) | H13E—C13'—H13F | 109.5 |
C5—N1—Ni1 | 113.7 (3) | O4—C14—N4 | 119.5 (12) |
C8—N2—C9 | 121.8 (5) | O4—C14—H14A | 120.9 |
C8—N2—C10 | 121.2 (5) | N4—C14—H14A | 119.6 |
C9—N2—C10 | 116.8 (5) | N4—C15—H15A | 110.9 |
N1—C1—C2 | 122.0 (6) | N4—C15—H15B | 109.3 |
N1—C1—H1A | 119.0 | H15A—C15—H15B | 109.5 |
C2—C1—H1A | 119.0 | N4—C15—H15C | 108.2 |
C1—C2—C3 | 119.6 (6) | H15A—C15—H15C | 109.5 |
C1—C2—H2A | 120.2 | H15B—C15—H15C | 109.5 |
C3—C2—H2A | 120.2 | N4—C16—H16A | 109.2 |
C2—C3—C4 | 118.1 (6) | N4—C16—H16B | 110.2 |
C2—C3—H3A | 120.9 | H16A—C16—H16B | 109.5 |
C4—C3—H3A | 120.9 | N4—C16—H16C | 109.0 |
C5—C4—C3 | 120.0 (6) | H16A—C16—H16C | 109.5 |
C5—C4—H4A | 120.0 | H16B—C16—H16C | 109.5 |
C3—C4—H4A | 120.0 | F3'—B1—F4' | 116.0 (12) |
N1—C5—C4 | 120.6 (5) | F3'—B1—F3 | 80.2 (15) |
N1—C5—C6 | 113.4 (4) | F4'—B1—F3 | 40.7 (11) |
C4—C5—C6 | 126.0 (5) | F3'—B1—F1 | 113.0 (10) |
O1—C6—C7 | 123.0 (5) | F4'—B1—F1 | 111.3 (12) |
O1—C6—C5 | 117.4 (4) | F3—B1—F1 | 112.4 (9) |
C7—C6—C5 | 119.6 (5) | F3'—B1—F4 | 31.6 (17) |
C8—C7—C6 | 119.6 (5) | F4'—B1—F4 | 139.2 (15) |
C8—C7—H7A | 120.2 | F3—B1—F4 | 110.6 (13) |
C6—C7—H7A | 120.2 | F1—B1—F4 | 107.0 (10) |
N2—C8—C7 | 127.4 (6) | F3'—B1—F2 | 116.3 (12) |
N2—C8—H8A | 116.3 | F4'—B1—F2 | 85.1 (14) |
C7—C8—H8A | 116.3 | F3—B1—F2 | 119.1 (14) |
N2—C9—H9A | 109.5 | F1—B1—F2 | 112.3 (7) |
N2—C9—H9B | 109.5 | F4—B1—F2 | 93.2 (16) |
H9A—C9—H9B | 109.5 | C11—N3—C11' | 63.5 (15) |
N2—C9—H9C | 109.5 | C11—N3—C12' | 170.7 (17) |
H9A—C9—H9C | 109.5 | C11'—N3—C12' | 121.2 (15) |
H9B—C9—H9C | 109.5 | C11—N3—C13 | 121.0 (11) |
N2—C10—H10A | 109.5 | C11'—N3—C13 | 175.2 (16) |
N2—C10—H10B | 109.5 | C12'—N3—C13 | 54.1 (12) |
H10A—C10—H10B | 109.5 | C11—N3—C12 | 119.7 (8) |
N2—C10—H10C | 109.5 | C11'—N3—C12 | 57.2 (14) |
H10A—C10—H10C | 109.5 | C12'—N3—C12 | 67.0 (15) |
H10B—C10—H10C | 109.5 | C13—N3—C12 | 118.6 (10) |
O3—C11—N3 | 113.7 (10) | C11—N3—C13' | 56.7 (14) |
O3—C11—H11A | 123.1 | C11'—N3—C13' | 120.1 (15) |
N3—C11—H11A | 123.1 | C12'—N3—C13' | 117.3 (14) |
N3—C12—H12A | 109.5 | C13—N3—C13' | 64.3 (14) |
N3—C12—H12B | 109.5 | C12—N3—C13' | 174 (2) |
H12A—C12—H12B | 109.5 | C16—N4—C15 | 119.7 (7) |
N3—C12—H12C | 109.5 | C16—N4—C14 | 112.5 (7) |
H12A—C12—H12C | 109.5 | C15—N4—C14 | 127.8 (7) |
H12B—C12—H12C | 109.5 | Ni1—O2—H2B | 120.0 |
N3—C13—H13A | 109.5 | Ni1—O2—H2C | 120.0 |
N3—C13—H13B | 109.5 | H2B—O2—H2C | 120.0 |
H13A—C13—H13B | 109.5 | ||
O1i—Ni1—O1—C6 | 109 (100) | C3—C4—C5—C6 | −176.5 (6) |
N1—Ni1—O1—C6 | 1.3 (4) | Ni1—O1—C6—C7 | 175.7 (4) |
N1i—Ni1—O1—C6 | −178.7 (4) | Ni1—O1—C6—C5 | −4.6 (6) |
O2i—Ni1—O1—C6 | 91.2 (4) | N1—C5—C6—O1 | 6.8 (7) |
O2—Ni1—O1—C6 | −88.8 (4) | C4—C5—C6—O1 | −174.4 (5) |
O1—Ni1—N1—C1 | −179.3 (5) | N1—C5—C6—C7 | −173.5 (5) |
O1i—Ni1—N1—C1 | 0.7 (5) | C4—C5—C6—C7 | 5.4 (9) |
N1i—Ni1—N1—C1 | −152 (100) | O1—C6—C7—C8 | −2.7 (9) |
O2i—Ni1—N1—C1 | 90.4 (5) | C5—C6—C7—C8 | 177.6 (5) |
O2—Ni1—N1—C1 | −89.6 (5) | C9—N2—C8—C7 | 176.1 (6) |
O1—Ni1—N1—C5 | 2.6 (4) | C10—N2—C8—C7 | 0.2 (10) |
O1i—Ni1—N1—C5 | −177.4 (4) | C6—C7—C8—N2 | −177.6 (6) |
N1i—Ni1—N1—C5 | 30 (100) | O3—C11—N3—C11' | −2 (2) |
O2i—Ni1—N1—C5 | −87.7 (4) | O3—C11—N3—C12' | −125 (8) |
O2—Ni1—N1—C5 | 92.3 (4) | O3—C11—N3—C13 | 179.9 (15) |
C5—N1—C1—C2 | 0.6 (9) | O3—C11—N3—C12 | 9 (2) |
Ni1—N1—C1—C2 | −177.4 (5) | O3—C11—N3—C13' | −177 (3) |
N1—C1—C2—C3 | 1.7 (10) | O3'—C11'—N3—C11 | 3 (3) |
C1—C2—C3—C4 | −2.0 (10) | O3'—C11'—N3—C12' | 174 (3) |
C2—C3—C4—C5 | 0.0 (10) | O3'—C11'—N3—C13 | 163 (21) |
C1—N1—C5—C4 | −2.6 (8) | O3'—C11'—N3—C12 | −165 (5) |
Ni1—N1—C5—C4 | 175.7 (4) | O3'—C11'—N3—C13' | 8 (5) |
C1—N1—C5—C6 | 176.4 (5) | O4—C14—N4—C16 | 171.3 (11) |
Ni1—N1—C5—C6 | −5.4 (6) | O4—C14—N4—C15 | −9.9 (16) |
C3—C4—C5—N1 | 2.3 (9) |
Symmetry code: (i) −x, −y+2, −z+2. |