Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806049531/hg2137sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806049531/hg2137Isup2.hkl |
CCDC reference: 636671
Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL.
[Cu2(C10H8N2)3(C18H15P)2](BF4)2 | F(000) = 1324 |
Mr = 1293.79 | Dx = 1.460 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 1010 reflections |
a = 10.010 (11) Å | θ = 3.0–25.0° |
b = 14.723 (17) Å | µ = 0.85 mm−1 |
c = 20.21 (2) Å | T = 292 K |
β = 98.716 (19)° | Block, brown |
V = 2944 (6) Å3 | 0.20 × 0.14 × 0.12 mm |
Z = 2 |
Bruker SMART CCD area-detector diffractometer | 6015 independent reflections |
Radiation source: fine-focus sealed tube | 3672 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.061 |
φ and ω scans | θmax = 26.4°, θmin = 2.0° |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | h = −6→12 |
Tmin = 0.889, Tmax = 0.9 | k = −17→18 |
16611 measured reflections | l = −25→24 |
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)] = 0.060 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.138 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0577P)2 + 1.3321P] where P = (Fo2 + 2Fc2)/3 |
6015 reflections | (Δ/σ)max = 0.003 |
425 parameters | Δρmax = 0.51 e Å−3 |
68 restraints | Δρmin = −0.43 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) | |
Cu1 | 0.44104 (5) | 0.33516 (3) | 0.37179 (3) | 0.04076 (18) | |
P1 | 0.41493 (11) | 0.30262 (7) | 0.26404 (5) | 0.0355 (3) | |
N1 | 0.5504 (4) | 0.4468 (2) | 0.40846 (17) | 0.0432 (9) | |
N2 | 0.2868 (4) | 0.4194 (2) | 0.39003 (17) | 0.0417 (9) | |
N3 | 0.4650 (4) | 0.2186 (2) | 0.42601 (17) | 0.0419 (8) | |
C1 | 0.6834 (5) | 0.4557 (4) | 0.4213 (2) | 0.0560 (13) | |
H1 | 0.7371 | 0.4052 | 0.4168 | 0.067* | |
C2 | 0.7449 (6) | 0.5364 (4) | 0.4411 (2) | 0.0683 (16) | |
H2 | 0.8386 | 0.5407 | 0.4500 | 0.082* | |
C3 | 0.6666 (7) | 0.6096 (4) | 0.4473 (2) | 0.0681 (16) | |
H3 | 0.7061 | 0.6653 | 0.4600 | 0.082* | |
C4 | 0.5308 (6) | 0.6016 (3) | 0.4349 (2) | 0.0596 (13) | |
H4 | 0.4762 | 0.6517 | 0.4392 | 0.072* | |
C5 | 0.4736 (5) | 0.5189 (3) | 0.41587 (19) | 0.0413 (10) | |
C6 | 0.3268 (5) | 0.5047 (3) | 0.4025 (2) | 0.0462 (11) | |
C7 | 0.2330 (6) | 0.5731 (4) | 0.4028 (3) | 0.0760 (17) | |
H7 | 0.2615 | 0.6325 | 0.4121 | 0.091* | |
C8 | 0.0967 (7) | 0.5536 (5) | 0.3893 (4) | 0.097 (2) | |
H8 | 0.0328 | 0.5995 | 0.3888 | 0.116* | |
C9 | 0.0582 (6) | 0.4672 (5) | 0.3769 (3) | 0.0842 (18) | |
H9 | −0.0329 | 0.4520 | 0.3677 | 0.101* | |
C10 | 0.1552 (5) | 0.4027 (4) | 0.3783 (2) | 0.0599 (13) | |
H10 | 0.1277 | 0.3428 | 0.3704 | 0.072* | |
C11 | 0.5823 (5) | 0.1761 (3) | 0.4382 (2) | 0.0576 (13) | |
H11 | 0.6582 | 0.2052 | 0.4269 | 0.069* | |
C12 | 0.5985 (4) | 0.0921 (3) | 0.4661 (2) | 0.0548 (13) | |
H12 | 0.6840 | 0.0660 | 0.4729 | 0.066* | |
C13 | 0.4938 (4) | 0.0455 (3) | 0.48445 (19) | 0.0363 (10) | |
C14 | 0.3714 (5) | 0.0904 (3) | 0.4728 (3) | 0.0676 (16) | |
H14 | 0.2947 | 0.0633 | 0.4849 | 0.081* | |
C15 | 0.3621 (5) | 0.1738 (3) | 0.4437 (3) | 0.0652 (15) | |
H15 | 0.2774 | 0.2012 | 0.4357 | 0.078* | |
C16 | 0.3350 (4) | 0.1925 (3) | 0.2538 (2) | 0.0403 (10) | |
C17 | 0.4031 (5) | 0.1154 (3) | 0.2432 (2) | 0.0568 (13) | |
H17 | 0.4913 | 0.1189 | 0.2341 | 0.068* | |
C18 | 0.3423 (6) | 0.0324 (3) | 0.2459 (3) | 0.0791 (18) | |
H18 | 0.3895 | −0.0202 | 0.2387 | 0.095* | |
C19 | 0.2139 (6) | 0.0265 (4) | 0.2589 (3) | 0.0791 (18) | |
H19 | 0.1736 | −0.0300 | 0.2614 | 0.095* | |
C20 | 0.1450 (7) | 0.1022 (4) | 0.2683 (4) | 0.094 (2) | |
H20 | 0.0563 | 0.0983 | 0.2766 | 0.113* | |
C21 | 0.2049 (6) | 0.1852 (4) | 0.2654 (3) | 0.0809 (18) | |
H21 | 0.1561 | 0.2375 | 0.2716 | 0.097* | |
C22 | 0.5681 (4) | 0.2947 (3) | 0.2263 (2) | 0.0371 (10) | |
C23 | 0.5744 (5) | 0.3129 (3) | 0.1599 (2) | 0.0551 (13) | |
H23 | 0.4960 | 0.3273 | 0.1308 | 0.066* | |
C24 | 0.6965 (6) | 0.3098 (4) | 0.1365 (3) | 0.0684 (15) | |
H24 | 0.7003 | 0.3221 | 0.0917 | 0.082* | |
C25 | 0.8119 (6) | 0.2888 (3) | 0.1785 (3) | 0.0663 (15) | |
H25 | 0.8941 | 0.2871 | 0.1624 | 0.080* | |
C26 | 0.8073 (5) | 0.2705 (3) | 0.2438 (3) | 0.0604 (14) | |
H26 | 0.8860 | 0.2551 | 0.2722 | 0.072* | |
C27 | 0.6865 (4) | 0.2745 (3) | 0.2678 (2) | 0.0491 (11) | |
H27 | 0.6846 | 0.2635 | 0.3130 | 0.059* | |
C28 | 0.3032 (4) | 0.3748 (3) | 0.2081 (2) | 0.0378 (10) | |
C29 | 0.2233 (5) | 0.3441 (3) | 0.1514 (2) | 0.0588 (13) | |
H29 | 0.2263 | 0.2832 | 0.1395 | 0.071* | |
C30 | 0.1376 (5) | 0.4034 (4) | 0.1115 (3) | 0.0737 (16) | |
H30 | 0.0824 | 0.3819 | 0.0736 | 0.088* | |
C31 | 0.1346 (5) | 0.4914 (4) | 0.1277 (3) | 0.0713 (16) | |
H31 | 0.0784 | 0.5311 | 0.1006 | 0.086* | |
C32 | 0.2138 (5) | 0.5231 (4) | 0.1838 (3) | 0.0652 (14) | |
H32 | 0.2113 | 0.5843 | 0.1948 | 0.078* | |
C33 | 0.2971 (4) | 0.4652 (3) | 0.2242 (2) | 0.0450 (11) | |
H33 | 0.3497 | 0.4873 | 0.2627 | 0.054* | |
B1 | 0.9579 (5) | 0.2407 (4) | 0.4668 (3) | 0.0674 (17) | |
F1 | 1.0442 (9) | 0.2977 (6) | 0.5039 (4) | 0.138 (4) | 0.655 (10) |
F2 | 1.0374 (8) | 0.1835 (5) | 0.4383 (5) | 0.149 (4) | 0.655 (10) |
F3 | 0.8815 (7) | 0.2882 (6) | 0.4186 (4) | 0.109 (3) | 0.655 (10) |
F4 | 0.8805 (7) | 0.2050 (7) | 0.5083 (4) | 0.121 (3) | 0.655 (10) |
F1' | 0.902 (2) | 0.3099 (11) | 0.5000 (10) | 0.228 (11) | 0.345 (10) |
F2' | 1.0894 (7) | 0.2414 (10) | 0.4835 (6) | 0.092 (5) | 0.345 (10) |
F3' | 0.9072 (16) | 0.2486 (11) | 0.4009 (5) | 0.102 (6) | 0.345 (10) |
F4' | 0.9066 (12) | 0.1590 (6) | 0.4854 (6) | 0.077 (4) | 0.345 (10) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0473 (3) | 0.0332 (3) | 0.0423 (3) | 0.0000 (2) | 0.0084 (2) | 0.0015 (2) |
P1 | 0.0406 (6) | 0.0251 (6) | 0.0411 (6) | 0.0004 (4) | 0.0071 (5) | −0.0018 (5) |
N1 | 0.051 (2) | 0.040 (2) | 0.040 (2) | −0.0021 (17) | 0.0114 (17) | 0.0001 (17) |
N2 | 0.042 (2) | 0.044 (2) | 0.041 (2) | 0.0027 (16) | 0.0146 (17) | 0.0040 (17) |
N3 | 0.048 (2) | 0.033 (2) | 0.046 (2) | −0.0022 (17) | 0.0102 (17) | 0.0080 (17) |
C1 | 0.049 (3) | 0.065 (4) | 0.055 (3) | −0.007 (2) | 0.011 (2) | −0.010 (3) |
C2 | 0.064 (4) | 0.087 (5) | 0.054 (3) | −0.035 (3) | 0.009 (3) | −0.012 (3) |
C3 | 0.100 (5) | 0.055 (4) | 0.049 (3) | −0.033 (3) | 0.014 (3) | −0.010 (3) |
C4 | 0.090 (4) | 0.041 (3) | 0.049 (3) | −0.007 (3) | 0.015 (3) | −0.001 (2) |
C5 | 0.060 (3) | 0.034 (3) | 0.033 (2) | −0.004 (2) | 0.017 (2) | 0.0031 (19) |
C6 | 0.063 (3) | 0.038 (3) | 0.041 (3) | 0.009 (2) | 0.020 (2) | 0.009 (2) |
C7 | 0.094 (5) | 0.038 (3) | 0.102 (5) | 0.017 (3) | 0.037 (4) | 0.012 (3) |
C8 | 0.071 (5) | 0.077 (5) | 0.149 (7) | 0.034 (4) | 0.039 (4) | 0.023 (4) |
C9 | 0.050 (4) | 0.084 (5) | 0.119 (5) | 0.011 (3) | 0.017 (3) | 0.014 (4) |
C10 | 0.050 (3) | 0.065 (4) | 0.068 (3) | 0.004 (3) | 0.018 (3) | 0.006 (3) |
C11 | 0.038 (3) | 0.060 (3) | 0.074 (3) | −0.002 (2) | 0.008 (2) | 0.031 (3) |
C12 | 0.036 (3) | 0.057 (3) | 0.073 (3) | 0.005 (2) | 0.014 (2) | 0.029 (3) |
C13 | 0.036 (2) | 0.038 (2) | 0.035 (2) | 0.0027 (18) | 0.0065 (18) | 0.0036 (18) |
C14 | 0.041 (3) | 0.052 (3) | 0.116 (5) | 0.006 (2) | 0.033 (3) | 0.035 (3) |
C15 | 0.047 (3) | 0.047 (3) | 0.107 (4) | 0.014 (2) | 0.028 (3) | 0.028 (3) |
C16 | 0.048 (3) | 0.027 (2) | 0.047 (3) | −0.0035 (18) | 0.010 (2) | −0.0003 (19) |
C17 | 0.059 (3) | 0.034 (3) | 0.078 (4) | 0.003 (2) | 0.013 (3) | 0.004 (2) |
C18 | 0.087 (5) | 0.028 (3) | 0.118 (5) | 0.002 (3) | 0.000 (4) | 0.002 (3) |
C19 | 0.088 (5) | 0.037 (3) | 0.108 (5) | −0.026 (3) | 0.002 (4) | 0.008 (3) |
C20 | 0.078 (4) | 0.067 (4) | 0.145 (6) | −0.033 (3) | 0.042 (4) | −0.016 (4) |
C21 | 0.071 (4) | 0.044 (3) | 0.134 (6) | −0.012 (3) | 0.036 (4) | −0.018 (3) |
C22 | 0.045 (3) | 0.021 (2) | 0.046 (2) | −0.0016 (17) | 0.009 (2) | −0.0029 (19) |
C23 | 0.072 (4) | 0.049 (3) | 0.045 (3) | 0.002 (2) | 0.012 (2) | −0.006 (2) |
C24 | 0.092 (5) | 0.062 (4) | 0.061 (3) | −0.007 (3) | 0.042 (3) | −0.007 (3) |
C25 | 0.062 (4) | 0.050 (3) | 0.096 (5) | −0.006 (3) | 0.042 (3) | −0.014 (3) |
C26 | 0.047 (3) | 0.048 (3) | 0.089 (4) | 0.006 (2) | 0.016 (3) | 0.003 (3) |
C27 | 0.050 (3) | 0.043 (3) | 0.056 (3) | 0.004 (2) | 0.014 (2) | 0.006 (2) |
C28 | 0.039 (2) | 0.034 (2) | 0.041 (2) | −0.0017 (18) | 0.0051 (19) | 0.0009 (19) |
C29 | 0.069 (3) | 0.051 (3) | 0.051 (3) | 0.001 (3) | −0.006 (2) | −0.007 (2) |
C30 | 0.064 (4) | 0.088 (5) | 0.060 (3) | −0.003 (3) | −0.018 (3) | 0.006 (3) |
C31 | 0.059 (4) | 0.080 (5) | 0.071 (4) | 0.017 (3) | −0.003 (3) | 0.026 (3) |
C32 | 0.075 (4) | 0.042 (3) | 0.080 (4) | 0.018 (3) | 0.017 (3) | 0.010 (3) |
C33 | 0.054 (3) | 0.034 (3) | 0.049 (3) | −0.002 (2) | 0.011 (2) | 0.002 (2) |
B1 | 0.052 (4) | 0.065 (5) | 0.085 (5) | 0.006 (3) | 0.008 (4) | 0.007 (4) |
F1 | 0.131 (7) | 0.149 (6) | 0.131 (5) | −0.077 (5) | 0.014 (4) | −0.057 (5) |
F2 | 0.117 (6) | 0.124 (6) | 0.211 (7) | 0.018 (4) | 0.047 (5) | −0.050 (5) |
F3 | 0.079 (4) | 0.118 (6) | 0.124 (6) | 0.028 (4) | −0.003 (4) | 0.043 (5) |
F4 | 0.070 (4) | 0.187 (8) | 0.110 (5) | −0.026 (5) | 0.027 (4) | 0.045 (5) |
F1' | 0.228 (11) | 0.228 (11) | 0.228 (11) | 0.0008 (11) | 0.0345 (19) | −0.0006 (11) |
F2' | 0.045 (6) | 0.127 (9) | 0.101 (8) | −0.011 (5) | 0.008 (5) | 0.033 (7) |
F3' | 0.117 (9) | 0.121 (10) | 0.064 (6) | −0.012 (7) | −0.002 (6) | 0.001 (6) |
F4' | 0.072 (7) | 0.058 (6) | 0.089 (7) | −0.023 (5) | −0.023 (5) | 0.006 (5) |
Cu1—N3 | 2.030 (4) | C16—C21 | 1.362 (7) |
Cu1—N1 | 2.050 (4) | C17—C18 | 1.370 (7) |
Cu1—N2 | 2.057 (4) | C17—H17 | 0.9300 |
Cu1—P1 | 2.206 (3) | C18—C19 | 1.353 (8) |
P1—C16 | 1.806 (4) | C18—H18 | 0.9300 |
P1—C28 | 1.810 (4) | C19—C20 | 1.339 (8) |
P1—C22 | 1.817 (4) | C19—H19 | 0.9300 |
N1—C1 | 1.324 (6) | C20—C21 | 1.367 (7) |
N1—C5 | 1.331 (5) | C20—H20 | 0.9300 |
N2—C10 | 1.326 (6) | C21—H21 | 0.9300 |
N2—C6 | 1.331 (6) | C22—C27 | 1.377 (6) |
N3—C15 | 1.318 (6) | C22—C23 | 1.380 (6) |
N3—C11 | 1.321 (6) | C23—C24 | 1.376 (7) |
C1—C2 | 1.370 (7) | C23—H23 | 0.9300 |
C1—H1 | 0.9300 | C24—C25 | 1.362 (8) |
C2—C3 | 1.349 (8) | C24—H24 | 0.9300 |
C2—H2 | 0.9300 | C25—C26 | 1.353 (7) |
C3—C4 | 1.350 (7) | C25—H25 | 0.9300 |
C3—H3 | 0.9300 | C26—C27 | 1.371 (6) |
C4—C5 | 1.375 (6) | C26—H26 | 0.9300 |
C4—H4 | 0.9300 | C27—H27 | 0.9300 |
C5—C6 | 1.468 (6) | C28—C29 | 1.371 (6) |
C6—C7 | 1.377 (7) | C28—C33 | 1.375 (6) |
C7—C8 | 1.380 (8) | C29—C30 | 1.392 (7) |
C7—H7 | 0.9300 | C29—H29 | 0.9300 |
C8—C9 | 1.341 (8) | C30—C31 | 1.338 (8) |
C8—H8 | 0.9300 | C30—H30 | 0.9300 |
C9—C10 | 1.357 (7) | C31—C32 | 1.363 (7) |
C9—H9 | 0.9300 | C31—H31 | 0.9300 |
C10—H10 | 0.9300 | C32—C33 | 1.371 (6) |
C11—C12 | 1.359 (6) | C32—H32 | 0.9300 |
C11—H11 | 0.9300 | C33—H33 | 0.9300 |
C12—C13 | 1.350 (6) | B1—F2' | 1.309 (8) |
C12—H12 | 0.9300 | B1—F4 | 1.333 (7) |
C13—C14 | 1.381 (6) | B1—F3 | 1.340 (7) |
C13—C13i | 1.476 (8) | B1—F2 | 1.347 (7) |
C14—C15 | 1.360 (6) | B1—F1 | 1.348 (7) |
C14—H14 | 0.9300 | B1—F3' | 1.356 (9) |
C15—H15 | 0.9300 | B1—F4' | 1.382 (8) |
C16—C17 | 1.359 (6) | B1—F1' | 1.385 (9) |
N3—Cu1—N1 | 118.01 (16) | C17—C18—H18 | 119.8 |
N3—Cu1—N2 | 116.33 (14) | C20—C19—C18 | 119.9 (5) |
N1—Cu1—N2 | 79.97 (16) | C20—C19—H19 | 120.0 |
N3—Cu1—P1 | 109.62 (12) | C18—C19—H19 | 120.0 |
N1—Cu1—P1 | 120.51 (10) | C19—C20—C21 | 120.0 (6) |
N2—Cu1—P1 | 109.14 (11) | C19—C20—H20 | 120.0 |
C16—P1—C28 | 103.5 (2) | C21—C20—H20 | 120.0 |
C16—P1—C22 | 106.36 (19) | C16—C21—C20 | 121.0 (5) |
C28—P1—C22 | 104.8 (2) | C16—C21—H21 | 119.5 |
C16—P1—Cu1 | 106.99 (14) | C20—C21—H21 | 119.5 |
C28—P1—Cu1 | 117.33 (15) | C27—C22—C23 | 118.2 (4) |
C22—P1—Cu1 | 116.55 (15) | C27—C22—P1 | 117.5 (3) |
C1—N1—C5 | 118.7 (4) | C23—C22—P1 | 124.2 (4) |
C1—N1—Cu1 | 128.0 (3) | C24—C23—C22 | 120.1 (5) |
C5—N1—Cu1 | 113.2 (3) | C24—C23—H23 | 120.0 |
C10—N2—C6 | 118.1 (4) | C22—C23—H23 | 120.0 |
C10—N2—Cu1 | 127.5 (3) | C25—C24—C23 | 120.5 (5) |
C6—N2—Cu1 | 113.0 (3) | C25—C24—H24 | 119.8 |
C15—N3—C11 | 115.0 (4) | C23—C24—H24 | 119.8 |
C15—N3—Cu1 | 122.4 (3) | C26—C25—C24 | 120.1 (5) |
C11—N3—Cu1 | 122.0 (3) | C26—C25—H25 | 119.9 |
N1—C1—C2 | 122.5 (5) | C24—C25—H25 | 119.9 |
N1—C1—H1 | 118.8 | C25—C26—C27 | 119.9 (5) |
C2—C1—H1 | 118.8 | C25—C26—H26 | 120.0 |
C3—C2—C1 | 118.6 (5) | C27—C26—H26 | 120.0 |
C3—C2—H2 | 120.7 | C26—C27—C22 | 121.2 (5) |
C1—C2—H2 | 120.7 | C26—C27—H27 | 119.4 |
C2—C3—C4 | 119.7 (5) | C22—C27—H27 | 119.4 |
C2—C3—H3 | 120.1 | C29—C28—C33 | 118.4 (4) |
C4—C3—H3 | 120.1 | C29—C28—P1 | 123.8 (3) |
C3—C4—C5 | 119.6 (5) | C33—C28—P1 | 117.8 (3) |
C3—C4—H4 | 120.2 | C28—C29—C30 | 120.5 (5) |
C5—C4—H4 | 120.2 | C28—C29—H29 | 119.8 |
N1—C5—C4 | 120.9 (5) | C30—C29—H29 | 119.8 |
N1—C5—C6 | 116.5 (4) | C31—C30—C29 | 120.1 (5) |
C4—C5—C6 | 122.7 (4) | C31—C30—H30 | 120.0 |
N2—C6—C7 | 120.4 (5) | C29—C30—H30 | 120.0 |
N2—C6—C5 | 115.6 (4) | C30—C31—C32 | 120.2 (5) |
C7—C6—C5 | 124.0 (5) | C30—C31—H31 | 119.9 |
C6—C7—C8 | 120.0 (5) | C32—C31—H31 | 119.9 |
C6—C7—H7 | 120.0 | C31—C32—C33 | 120.5 (5) |
C8—C7—H7 | 120.0 | C31—C32—H32 | 119.8 |
C9—C8—C7 | 118.9 (5) | C33—C32—H32 | 119.8 |
C9—C8—H8 | 120.6 | C32—C33—C28 | 120.4 (5) |
C7—C8—H8 | 120.6 | C32—C33—H33 | 119.8 |
C8—C9—C10 | 118.4 (6) | C28—C33—H33 | 119.8 |
C8—C9—H9 | 120.8 | F2'—B1—F4 | 119.9 (7) |
C10—C9—H9 | 120.8 | F2'—B1—F3 | 128.6 (7) |
N2—C10—C9 | 124.2 (5) | F4—B1—F3 | 109.9 (6) |
N2—C10—H10 | 117.9 | F2'—B1—F2 | 58.6 (7) |
C9—C10—H10 | 117.9 | F4—B1—F2 | 117.4 (7) |
N3—C11—C12 | 123.7 (4) | F3—B1—F2 | 108.9 (6) |
N3—C11—H11 | 118.1 | F2'—B1—F1 | 46.9 (6) |
C12—C11—H11 | 118.1 | F4—B1—F1 | 106.3 (7) |
C13—C12—C11 | 121.9 (4) | F3—B1—F1 | 109.0 (7) |
C13—C12—H12 | 119.0 | F2—B1—F1 | 104.9 (6) |
C11—C12—H12 | 119.0 | F2'—B1—F3' | 117.7 (9) |
C12—C13—C14 | 114.5 (4) | F4—B1—F3' | 119.0 (9) |
C12—C13—C13i | 124.0 (5) | F3—B1—F3' | 32.3 (6) |
C14—C13—C13i | 121.4 (5) | F2—B1—F3' | 78.0 (8) |
C15—C14—C13 | 120.5 (4) | F1—B1—F3' | 127.2 (9) |
C15—C14—H14 | 119.8 | F2'—B1—F4' | 109.7 (8) |
C13—C14—H14 | 119.8 | F4—B1—F4' | 37.9 (5) |
N3—C15—C14 | 124.4 (4) | F3—B1—F4' | 117.2 (7) |
N3—C15—H15 | 117.8 | F2—B1—F4' | 80.8 (7) |
C14—C15—H15 | 117.8 | F1—B1—F4' | 128.6 (7) |
C17—C16—C21 | 118.5 (4) | F3'—B1—F4' | 104.1 (8) |
C17—C16—P1 | 123.0 (4) | F2'—B1—F1' | 109.6 (10) |
C21—C16—P1 | 118.0 (3) | F4—B1—F1' | 70.6 (9) |
C16—C17—C18 | 120.2 (5) | F3—B1—F1' | 74.9 (9) |
C16—C17—H17 | 119.9 | F2—B1—F1' | 167.6 (10) |
C18—C17—H17 | 119.9 | F1—B1—F1' | 62.9 (9) |
C19—C18—C17 | 120.4 (5) | F3'—B1—F1' | 107.1 (10) |
C19—C18—H18 | 119.8 | F4'—B1—F1' | 108.3 (10) |
N3—Cu1—P1—C16 | 29.91 (19) | C15—N3—C11—C12 | 0.6 (8) |
N1—Cu1—P1—C16 | 171.98 (19) | Cu1—N3—C11—C12 | −170.7 (4) |
N2—Cu1—P1—C16 | −98.6 (2) | N3—C11—C12—C13 | −0.6 (8) |
N3—Cu1—P1—C28 | 145.61 (19) | C11—C12—C13—C14 | −0.4 (7) |
N1—Cu1—P1—C28 | −72.3 (2) | C11—C12—C13—C13i | −179.4 (5) |
N2—Cu1—P1—C28 | 17.14 (19) | C12—C13—C14—C15 | 1.4 (8) |
N3—Cu1—P1—C22 | −88.89 (18) | C13i—C13—C14—C15 | −179.6 (5) |
N1—Cu1—P1—C22 | 53.2 (2) | C11—N3—C15—C14 | 0.5 (8) |
N2—Cu1—P1—C22 | 142.63 (18) | Cu1—N3—C15—C14 | 171.7 (4) |
N3—Cu1—N1—C1 | 60.2 (4) | C13—C14—C15—N3 | −1.5 (9) |
N2—Cu1—N1—C1 | 174.8 (4) | C28—P1—C16—C17 | 131.7 (4) |
P1—Cu1—N1—C1 | −78.8 (4) | C22—P1—C16—C17 | 21.5 (4) |
N3—Cu1—N1—C5 | −123.7 (3) | Cu1—P1—C16—C17 | −103.8 (4) |
N2—Cu1—N1—C5 | −9.1 (3) | C28—P1—C16—C21 | −56.6 (5) |
P1—Cu1—N1—C5 | 97.3 (3) | C22—P1—C16—C21 | −166.8 (4) |
N3—Cu1—N2—C10 | −65.3 (4) | Cu1—P1—C16—C21 | 67.9 (4) |
N1—Cu1—N2—C10 | 178.3 (4) | C21—C16—C17—C18 | −1.5 (8) |
P1—Cu1—N2—C10 | 59.3 (4) | P1—C16—C17—C18 | 170.1 (4) |
N3—Cu1—N2—C6 | 128.6 (3) | C16—C17—C18—C19 | 0.2 (9) |
N1—Cu1—N2—C6 | 12.2 (3) | C17—C18—C19—C20 | 1.0 (10) |
P1—Cu1—N2—C6 | −106.8 (3) | C18—C19—C20—C21 | −0.8 (11) |
N1—Cu1—N3—C15 | 127.0 (4) | C17—C16—C21—C20 | 1.8 (9) |
N2—Cu1—N3—C15 | 34.5 (4) | P1—C16—C21—C20 | −170.3 (5) |
P1—Cu1—N3—C15 | −89.9 (4) | C19—C20—C21—C16 | −0.6 (11) |
N1—Cu1—N3—C11 | −62.4 (4) | C16—P1—C22—C27 | −94.8 (4) |
N2—Cu1—N3—C11 | −154.9 (4) | C28—P1—C22—C27 | 155.9 (3) |
P1—Cu1—N3—C11 | 80.7 (4) | Cu1—P1—C22—C27 | 24.3 (4) |
C5—N1—C1—C2 | −1.0 (7) | C16—P1—C22—C23 | 89.2 (4) |
Cu1—N1—C1—C2 | 174.9 (3) | C28—P1—C22—C23 | −20.1 (4) |
N1—C1—C2—C3 | −0.3 (8) | Cu1—P1—C22—C23 | −151.6 (3) |
C1—C2—C3—C4 | 0.8 (8) | C27—C22—C23—C24 | 0.6 (6) |
C2—C3—C4—C5 | −0.2 (7) | P1—C22—C23—C24 | 176.5 (3) |
C1—N1—C5—C4 | 1.6 (6) | C22—C23—C24—C25 | 0.0 (7) |
Cu1—N1—C5—C4 | −174.8 (3) | C23—C24—C25—C26 | 0.3 (8) |
C1—N1—C5—C6 | −178.6 (4) | C24—C25—C26—C27 | −1.1 (8) |
Cu1—N1—C5—C6 | 5.0 (4) | C25—C26—C27—C22 | 1.8 (7) |
C3—C4—C5—N1 | −1.1 (7) | C23—C22—C27—C26 | −1.5 (6) |
C3—C4—C5—C6 | 179.1 (4) | P1—C22—C27—C26 | −177.7 (3) |
C10—N2—C6—C7 | −0.2 (6) | C16—P1—C28—C29 | −27.9 (4) |
Cu1—N2—C6—C7 | 167.3 (4) | C22—P1—C28—C29 | 83.5 (4) |
C10—N2—C6—C5 | 179.4 (4) | Cu1—P1—C28—C29 | −145.4 (4) |
Cu1—N2—C6—C5 | −13.1 (4) | C16—P1—C28—C33 | 151.1 (3) |
N1—C5—C6—N2 | 5.6 (5) | C22—P1—C28—C33 | −97.6 (3) |
C4—C5—C6—N2 | −174.6 (4) | Cu1—P1—C28—C33 | 33.5 (4) |
N1—C5—C6—C7 | −174.9 (4) | C33—C28—C29—C30 | −0.3 (7) |
C4—C5—C6—C7 | 4.9 (7) | P1—C28—C29—C30 | 178.6 (4) |
N2—C6—C7—C8 | −0.8 (8) | C28—C29—C30—C31 | 1.2 (8) |
C5—C6—C7—C8 | 179.7 (5) | C29—C30—C31—C32 | −1.0 (9) |
C6—C7—C8—C9 | 0.9 (10) | C30—C31—C32—C33 | 0.0 (8) |
C7—C8—C9—C10 | 0.0 (10) | C31—C32—C33—C28 | 0.9 (7) |
C6—N2—C10—C9 | 1.2 (7) | C29—C28—C33—C32 | −0.7 (6) |
Cu1—N2—C10—C9 | −164.3 (4) | P1—C28—C33—C32 | −179.7 (4) |
C8—C9—C10—N2 | −1.1 (9) |
Symmetry code: (i) −x+1, −y, −z+1. |