Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270102003086/gg1102sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270102003086/gg1102Isup2.hkl |
CCDC reference: 184471
Data collection: COLLECT (Nonius, 1998); cell refinement: HKL-2000 (Otwinowski & Minor, 1997); data reduction: HKL-2000; program(s) used to solve structure: DIRDIF99 (Beurskens et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2002); software used to prepare material for publication: PLATON.
[Cu(BF4)2(C5H8ClN3)4] | Z = 2 |
Mr = 819.54 | F(000) = 830 |
Triclinic, P1 | Dx = 1.632 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 8.8647 (2) Å | Cell parameters from 60147 reflections |
b = 13.3168 (3) Å | θ = 1.0–27.5° |
c = 15.1469 (4) Å | µ = 1.06 mm−1 |
α = 72.1540 (8)° | T = 150 K |
β = 78.6200 (9)° | Plate, light blue |
γ = 88.3480 (15)° | 0.27 × 0.18 × 0.06 mm |
V = 1667.63 (7) Å3 |
Nonius KappaCCD diffractometer | 5574 reflections with I > 2σ(I) |
Radiation source: rotating anode | Rint = 0.049 |
Graphite monochromator | θmax = 27.5°, θmin = 1.4° |
φ and ω scans | h = −11→11 |
26534 measured reflections | k = −17→17 |
7607 independent reflections | l = −19→19 |
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)] = 0.050 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.129 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0577P)2 + 1.2707P] where P = (Fo2 + 2Fc2)/3 |
7607 reflections | (Δ/σ)max < 0.001 |
446 parameters | Δρmax = 1.00 e Å−3 |
29 restraints | Δρmin = −0.48 e Å−3 |
Experimental. Determinations of C, H, and N were performed with a Perkin Elmer 2400 Series II analyzer. Magnetic susceptibilities (2–300 K) were measured at 1000 G using a Quantum Design MPMS-5 5 T SQUID magnetometer. Data were corrected for the diamagnetism of the holder and the sample [estimated from the Pascal constants (Mulay, L. N. (1963). Treatise on Analytical Chemistry, Part 1, Vol. 4, edited by I. M. Kolthoff & P. J. Elving, pp. 1751–1883. New York: John Wiley & Sons)]. X-band powder EPR spectra were obtained on a Jeol RE2x electron spin resonance spectrometer using DPPH (g = 2.0036) as a standard. Vis-NIR spectra were obtained on a Perkin-Elmer Lambda 900 spectrophotometer using the diffuse reflectance technique with MgO as a reference. |
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 | 0.23953 (4) | 0.25714 (3) | 0.24702 (2) | 0.02190 (11) | |
N1 | 0.5239 (3) | 0.52248 (18) | 0.11445 (17) | 0.0261 (5) | |
N2 | 0.3976 (3) | 0.5621 (2) | 0.08040 (19) | 0.0323 (6) | |
N4 | 0.3500 (3) | 0.39680 (18) | 0.17786 (17) | 0.0243 (5) | |
C3 | 0.2948 (4) | 0.4843 (2) | 0.1204 (2) | 0.0316 (7) | |
H3 | 0.1920 | 0.4884 | 0.1104 | 0.038* | |
C5 | 0.4948 (3) | 0.4248 (2) | 0.1716 (2) | 0.0273 (7) | |
H5 | 0.5668 | 0.3813 | 0.2034 | 0.033* | |
C6A | 0.6648 (4) | 0.5888 (2) | 0.0889 (2) | 0.0358 (8) | 0.857 (3) |
H6A | 0.6857 | 0.6258 | 0.0200 | 0.043* | 0.857 (3) |
H6B | 0.7528 | 0.5435 | 0.1035 | 0.043* | 0.857 (3) |
C7A | 0.6502 (7) | 0.6702 (3) | 0.1428 (3) | 0.0365 (10) | 0.857 (3) |
H7A | 0.7350 | 0.7239 | 0.1130 | 0.044* | 0.857 (3) |
H7B | 0.5519 | 0.7065 | 0.1372 | 0.044* | 0.857 (3) |
C8A | 0.6551 (4) | 0.6220 (3) | 0.2470 (3) | 0.0384 (10) | 0.857 (3) |
H8A | 0.5812 | 0.5610 | 0.2751 | 0.046* | 0.857 (3) |
H8B | 0.6236 | 0.6748 | 0.2804 | 0.046* | 0.857 (3) |
Cl9A | 0.84393 (14) | 0.57958 (11) | 0.26284 (10) | 0.0635 (6) | 0.857 (3) |
C6B | 0.6648 (4) | 0.5888 (2) | 0.0889 (2) | 0.0358 (8) | 0.143 (3) |
H6C | 0.6708 | 0.6406 | 0.0254 | 0.043* | 0.143 (3) |
H6D | 0.7561 | 0.5443 | 0.0868 | 0.043* | 0.143 (3) |
C7B | 0.664 (5) | 0.6464 (19) | 0.1617 (18) | 0.0365 (10) | 0.143 (3) |
H7C | 0.5582 | 0.6656 | 0.1851 | 0.044* | 0.143 (3) |
H7D | 0.7306 | 0.7112 | 0.1344 | 0.044* | 0.143 (3) |
C8B | 0.727 (4) | 0.5666 (14) | 0.2414 (14) | 0.056 (5) | 0.143 (3) |
H8C | 0.8214 | 0.5354 | 0.2153 | 0.067* | 0.143 (3) |
H8D | 0.6496 | 0.5091 | 0.2772 | 0.067* | 0.143 (3) |
Cl9B | 0.7687 (14) | 0.6376 (7) | 0.3162 (7) | 0.087 (4) | 0.143 (3) |
N11 | −0.0419 (3) | −0.00986 (19) | 0.39190 (17) | 0.0264 (5) | |
N12 | 0.0950 (3) | −0.0574 (2) | 0.3911 (2) | 0.0349 (6) | |
N14 | 0.1296 (3) | 0.11551 (18) | 0.31373 (17) | 0.0242 (5) | |
C13 | 0.1941 (4) | 0.0207 (2) | 0.3430 (2) | 0.0338 (7) | |
H13 | 0.3020 | 0.0115 | 0.3299 | 0.041* | |
C15 | −0.0204 (3) | 0.0928 (2) | 0.3454 (2) | 0.0265 (6) | |
H15 | −0.0998 | 0.1422 | 0.3363 | 0.032* | |
C16 | −0.1858 (4) | −0.0705 (2) | 0.4397 (2) | 0.0335 (7) | |
H16A | −0.2624 | −0.0233 | 0.4615 | 0.040* | |
H16B | −0.1671 | −0.1269 | 0.4963 | 0.040* | |
C17 | −0.2525 (4) | −0.1204 (2) | 0.3774 (2) | 0.0339 (7) | |
H17A | −0.1697 | −0.1544 | 0.3436 | 0.041* | |
H17B | −0.3307 | −0.1757 | 0.4174 | 0.041* | |
C18 | −0.3257 (4) | −0.0389 (3) | 0.3063 (2) | 0.0388 (8) | |
H18A | −0.2454 | 0.0123 | 0.2622 | 0.047* | |
H18B | −0.4009 | 0.0001 | 0.3398 | 0.047* | |
Cl19 | −0.42204 (11) | −0.09895 (7) | 0.23996 (7) | 0.0491 (2) | |
N21 | 0.5502 (3) | 0.13428 (19) | 0.06715 (17) | 0.0257 (5) | |
N22 | 0.4190 (3) | 0.1150 (2) | 0.04015 (19) | 0.0319 (6) | |
N24 | 0.3664 (3) | 0.19370 (18) | 0.15412 (17) | 0.0228 (5) | |
C23 | 0.3120 (3) | 0.1519 (2) | 0.0947 (2) | 0.0297 (7) | |
H23 | 0.2058 | 0.1494 | 0.0927 | 0.036* | |
C25 | 0.5176 (3) | 0.1813 (2) | 0.1339 (2) | 0.0266 (6) | |
H25 | 0.5912 | 0.2028 | 0.1629 | 0.032* | |
C26 | 0.7002 (3) | 0.1029 (2) | 0.0244 (2) | 0.0284 (7) | |
H26A | 0.6872 | 0.0361 | 0.0104 | 0.034* | |
H26B | 0.7706 | 0.0905 | 0.0697 | 0.034* | |
C27 | 0.7700 (4) | 0.1878 (3) | −0.0660 (3) | 0.0414 (8) | |
H27A | 0.7088 | 0.1910 | −0.1148 | 0.050* | |
H27B | 0.7644 | 0.2570 | −0.0541 | 0.050* | |
C28 | 0.9360 (4) | 0.1682 (3) | −0.1031 (3) | 0.0431 (9) | |
H28A | 0.9957 | 0.1604 | −0.0528 | 0.052* | |
H28B | 0.9797 | 0.2303 | −0.1571 | 0.052* | |
Cl29 | 0.95614 (11) | 0.05301 (8) | −0.14080 (7) | 0.0520 (3) | |
N31 | −0.0595 (3) | 0.36817 (18) | 0.44066 (17) | 0.0231 (5) | |
N32 | 0.0702 (3) | 0.3713 (2) | 0.47541 (18) | 0.0282 (6) | |
N34 | 0.1214 (3) | 0.31735 (18) | 0.34562 (17) | 0.0227 (5) | |
C33 | 0.1767 (3) | 0.3410 (2) | 0.4151 (2) | 0.0261 (6) | |
H33 | 0.2821 | 0.3361 | 0.4197 | 0.031* | |
C35 | −0.0281 (3) | 0.3364 (2) | 0.3644 (2) | 0.0259 (6) | |
H35 | −0.1010 | 0.3284 | 0.3285 | 0.031* | |
C36 | −0.2087 (3) | 0.3940 (2) | 0.4884 (2) | 0.0278 (6) | |
H36A | −0.2797 | 0.4121 | 0.4434 | 0.033* | |
H36B | −0.1954 | 0.4566 | 0.5086 | 0.033* | |
C37 | −0.2795 (4) | 0.3027 (3) | 0.5745 (2) | 0.0330 (7) | |
H37A | −0.3891 | 0.3170 | 0.5942 | 0.040* | |
H37B | −0.2762 | 0.2378 | 0.5554 | 0.040* | |
C38 | −0.2037 (4) | 0.2819 (3) | 0.6583 (2) | 0.0395 (8) | |
H38A | −0.0922 | 0.2729 | 0.6386 | 0.047* | |
H38B | −0.2478 | 0.2157 | 0.7069 | 0.047* | |
Cl39 | −0.23119 (11) | 0.38936 (7) | 0.70862 (6) | 0.0457 (2) | |
F1 | 0.0335 (2) | 0.31776 (15) | 0.16409 (15) | 0.0453 (5) | |
F2 | 0.0295 (3) | 0.3126 (2) | 0.01767 (16) | 0.0681 (7) | |
F3 | −0.0958 (2) | 0.18615 (16) | 0.14357 (16) | 0.0504 (5) | |
F4 | −0.1866 (2) | 0.34998 (18) | 0.10698 (17) | 0.0578 (6) | |
B1 | −0.0564 (4) | 0.2938 (3) | 0.1070 (3) | 0.0293 (8) | |
F11 | 0.4293 (2) | 0.18958 (15) | 0.35275 (14) | 0.0396 (5) | |
F13 | 0.5805 (3) | 0.13003 (18) | 0.46161 (15) | 0.0565 (6) | |
F14 | 0.5304 (2) | 0.30392 (17) | 0.41066 (18) | 0.0551 (6) | |
F12 | 0.6834 (2) | 0.22866 (19) | 0.31270 (16) | 0.0576 (6) | |
B11 | 0.5557 (4) | 0.2129 (3) | 0.3859 (3) | 0.0304 (8) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.01794 (19) | 0.02215 (19) | 0.0253 (2) | −0.00251 (13) | −0.00073 (14) | −0.00883 (14) |
N1 | 0.0246 (13) | 0.0239 (12) | 0.0272 (13) | −0.0041 (10) | −0.0017 (10) | −0.0056 (10) |
N2 | 0.0351 (15) | 0.0250 (13) | 0.0367 (15) | 0.0012 (11) | −0.0108 (12) | −0.0070 (11) |
N4 | 0.0229 (12) | 0.0211 (12) | 0.0285 (14) | −0.0020 (10) | −0.0019 (10) | −0.0089 (10) |
C3 | 0.0305 (17) | 0.0263 (16) | 0.0398 (19) | 0.0021 (13) | −0.0087 (14) | −0.0118 (14) |
C5 | 0.0249 (15) | 0.0222 (14) | 0.0295 (16) | −0.0029 (12) | −0.0018 (12) | −0.0019 (12) |
C6A | 0.0283 (17) | 0.0299 (16) | 0.0412 (19) | −0.0101 (13) | 0.0023 (14) | −0.0042 (14) |
C7A | 0.037 (2) | 0.029 (2) | 0.037 (2) | −0.010 (2) | −0.0096 (18) | 0.001 (2) |
C8A | 0.034 (2) | 0.037 (2) | 0.044 (2) | −0.0041 (17) | −0.0092 (18) | −0.0104 (18) |
Cl9A | 0.0478 (7) | 0.0626 (9) | 0.0609 (9) | −0.0042 (6) | −0.0222 (6) | 0.0164 (7) |
C6B | 0.0283 (17) | 0.0299 (16) | 0.0412 (19) | −0.0101 (13) | 0.0023 (14) | −0.0042 (14) |
C7B | 0.037 (2) | 0.029 (2) | 0.037 (2) | −0.010 (2) | −0.0096 (18) | 0.001 (2) |
C8B | 0.051 (9) | 0.051 (9) | 0.064 (9) | −0.006 (8) | −0.023 (8) | −0.004 (9) |
Cl9B | 0.143 (9) | 0.061 (5) | 0.070 (6) | −0.015 (5) | −0.048 (6) | −0.021 (4) |
N11 | 0.0233 (13) | 0.0246 (12) | 0.0292 (14) | −0.0011 (10) | −0.0052 (10) | −0.0051 (10) |
N12 | 0.0274 (14) | 0.0251 (13) | 0.0504 (18) | 0.0030 (11) | −0.0127 (13) | −0.0058 (12) |
N14 | 0.0203 (12) | 0.0228 (12) | 0.0294 (13) | −0.0008 (9) | −0.0057 (10) | −0.0073 (10) |
C13 | 0.0233 (16) | 0.0301 (16) | 0.047 (2) | 0.0026 (13) | −0.0076 (14) | −0.0109 (15) |
C15 | 0.0214 (15) | 0.0234 (14) | 0.0307 (16) | −0.0002 (11) | −0.0027 (12) | −0.0039 (12) |
C16 | 0.0293 (17) | 0.0301 (16) | 0.0321 (17) | −0.0066 (13) | −0.0012 (13) | 0.0010 (13) |
C17 | 0.0312 (17) | 0.0293 (16) | 0.0367 (18) | −0.0076 (13) | −0.0040 (14) | −0.0045 (14) |
C18 | 0.0399 (19) | 0.0323 (17) | 0.042 (2) | −0.0047 (14) | −0.0116 (16) | −0.0056 (15) |
Cl19 | 0.0550 (6) | 0.0443 (5) | 0.0471 (5) | −0.0105 (4) | −0.0187 (4) | −0.0063 (4) |
N21 | 0.0209 (12) | 0.0278 (13) | 0.0288 (14) | −0.0007 (10) | −0.0044 (10) | −0.0096 (11) |
N22 | 0.0287 (14) | 0.0360 (14) | 0.0384 (16) | 0.0027 (11) | −0.0109 (12) | −0.0196 (12) |
N24 | 0.0199 (12) | 0.0224 (12) | 0.0261 (13) | −0.0010 (9) | −0.0008 (10) | −0.0098 (10) |
C23 | 0.0252 (16) | 0.0307 (16) | 0.0369 (18) | 0.0003 (12) | −0.0068 (13) | −0.0151 (14) |
C25 | 0.0230 (15) | 0.0302 (15) | 0.0286 (16) | −0.0033 (12) | −0.0028 (12) | −0.0128 (13) |
C26 | 0.0233 (15) | 0.0296 (16) | 0.0313 (17) | 0.0016 (12) | −0.0012 (13) | −0.0109 (13) |
C27 | 0.042 (2) | 0.0306 (17) | 0.042 (2) | 0.0052 (15) | 0.0036 (16) | −0.0052 (15) |
C28 | 0.0341 (19) | 0.0381 (19) | 0.050 (2) | −0.0036 (15) | 0.0069 (16) | −0.0124 (16) |
Cl29 | 0.0429 (5) | 0.0517 (5) | 0.0593 (6) | −0.0035 (4) | 0.0120 (4) | −0.0272 (5) |
N31 | 0.0199 (12) | 0.0246 (12) | 0.0242 (13) | 0.0007 (9) | −0.0033 (10) | −0.0073 (10) |
N32 | 0.0255 (13) | 0.0330 (14) | 0.0288 (14) | 0.0000 (10) | −0.0057 (11) | −0.0131 (11) |
N34 | 0.0203 (12) | 0.0212 (12) | 0.0260 (13) | −0.0001 (9) | −0.0016 (10) | −0.0081 (10) |
C33 | 0.0225 (15) | 0.0278 (15) | 0.0296 (16) | −0.0021 (12) | −0.0053 (12) | −0.0110 (13) |
C35 | 0.0251 (15) | 0.0273 (15) | 0.0265 (16) | 0.0005 (12) | −0.0055 (12) | −0.0098 (12) |
C36 | 0.0235 (15) | 0.0315 (16) | 0.0278 (16) | 0.0018 (12) | −0.0016 (12) | −0.0105 (13) |
C37 | 0.0324 (17) | 0.0348 (17) | 0.0298 (17) | −0.0026 (14) | −0.0010 (14) | −0.0099 (14) |
C38 | 0.046 (2) | 0.0374 (18) | 0.0324 (18) | 0.0035 (15) | −0.0029 (15) | −0.0094 (15) |
Cl39 | 0.0532 (5) | 0.0497 (5) | 0.0355 (5) | 0.0018 (4) | −0.0054 (4) | −0.0171 (4) |
F1 | 0.0452 (12) | 0.0439 (11) | 0.0589 (13) | 0.0015 (9) | −0.0314 (10) | −0.0200 (10) |
F2 | 0.0555 (14) | 0.101 (2) | 0.0418 (13) | −0.0244 (13) | 0.0128 (11) | −0.0247 (13) |
F3 | 0.0550 (13) | 0.0391 (11) | 0.0603 (14) | −0.0087 (10) | −0.0177 (11) | −0.0148 (10) |
F4 | 0.0334 (11) | 0.0586 (14) | 0.0758 (16) | 0.0143 (10) | −0.0140 (11) | −0.0116 (12) |
B1 | 0.0195 (17) | 0.038 (2) | 0.0297 (19) | −0.0028 (14) | −0.0032 (14) | −0.0105 (15) |
F11 | 0.0288 (10) | 0.0482 (11) | 0.0501 (12) | 0.0012 (8) | −0.0159 (9) | −0.0221 (10) |
F13 | 0.0655 (15) | 0.0547 (13) | 0.0454 (13) | 0.0109 (11) | −0.0228 (11) | −0.0033 (10) |
F14 | 0.0400 (12) | 0.0519 (13) | 0.0935 (18) | 0.0104 (10) | −0.0338 (12) | −0.0393 (13) |
F12 | 0.0256 (10) | 0.0846 (17) | 0.0532 (14) | 0.0021 (10) | 0.0000 (10) | −0.0124 (12) |
B11 | 0.0198 (17) | 0.040 (2) | 0.0318 (19) | 0.0015 (14) | −0.0064 (14) | −0.0102 (16) |
Cu1—N4 | 2.005 (2) | C18—H18A | 0.9900 |
Cu1—N14 | 2.019 (2) | C18—H18B | 0.9900 |
Cu1—N24 | 2.002 (2) | N21—C25 | 1.326 (4) |
Cu1—N34 | 2.009 (2) | N21—N22 | 1.362 (3) |
Cu1—F1 | 2.4009 (18) | N21—C26 | 1.468 (4) |
Cu1—F11 | 2.5096 (18) | N22—C23 | 1.318 (4) |
N1—C5 | 1.323 (4) | N24—C25 | 1.332 (4) |
N1—N2 | 1.350 (3) | N24—C23 | 1.358 (4) |
N1—C6A | 1.467 (4) | C23—H23 | 0.9500 |
N2—C3 | 1.313 (4) | C25—H25 | 0.9500 |
N4—C5 | 1.324 (4) | C26—C27 | 1.514 (4) |
N4—C3 | 1.367 (4) | C26—H26A | 0.9900 |
C3—H3 | 0.9500 | C26—H26B | 0.9900 |
C5—H5 | 0.9500 | C27—C28 | 1.513 (5) |
C6A—C7A | 1.534 (5) | C27—H27A | 0.9900 |
C6A—H6A | 0.9900 | C27—H27B | 0.9900 |
C6A—H6B | 0.9900 | C28—Cl29 | 1.787 (4) |
C7A—C8A | 1.520 (5) | C28—H28A | 0.9900 |
C7A—H7A | 0.9900 | C28—H28B | 0.9900 |
C7A—H7B | 0.9900 | N31—C35 | 1.326 (4) |
C8A—Cl9A | 1.789 (4) | N31—N32 | 1.363 (3) |
C8A—H8A | 0.9900 | N31—C36 | 1.462 (4) |
C8A—H8B | 0.9900 | N32—C33 | 1.324 (4) |
C7B—C8B | 1.531 (11) | N34—C35 | 1.333 (4) |
C7B—H7C | 0.9900 | N34—C33 | 1.364 (4) |
C7B—H7D | 0.9900 | C33—H33 | 0.9500 |
C8B—Cl9B | 1.776 (10) | C35—H35 | 0.9500 |
C8B—H8C | 0.9900 | C36—C37 | 1.523 (4) |
C8B—H8D | 0.9900 | C36—H36A | 0.9900 |
N11—C15 | 1.332 (4) | C36—H36B | 0.9900 |
N11—N12 | 1.353 (3) | C37—C38 | 1.501 (5) |
N11—C16 | 1.462 (4) | C37—H37A | 0.9900 |
N12—C13 | 1.310 (4) | C37—H37B | 0.9900 |
N14—C15 | 1.331 (4) | C38—Cl39 | 1.805 (4) |
N14—C13 | 1.354 (4) | C38—H38A | 0.9900 |
C13—H13 | 0.9500 | C38—H38B | 0.9900 |
C15—H15 | 0.9500 | F1—B1 | 1.393 (4) |
C16—C17 | 1.520 (5) | F2—B1 | 1.368 (4) |
C16—H16A | 0.9900 | F3—B1 | 1.396 (4) |
C16—H16B | 0.9900 | F4—B1 | 1.357 (4) |
C17—C18 | 1.508 (4) | F11—B11 | 1.393 (4) |
C17—H17A | 0.9900 | F13—B11 | 1.375 (4) |
C17—H17B | 0.9900 | F14—B11 | 1.375 (4) |
C18—Cl19 | 1.803 (3) | F12—B11 | 1.389 (4) |
N4—Cu1—N34 | 90.48 (9) | C17—C18—H18A | 109.3 |
N24—Cu1—N4 | 89.92 (9) | Cl19—C18—H18A | 109.3 |
N24—Cu1—N14 | 88.80 (10) | C17—C18—H18B | 109.3 |
N34—Cu1—N14 | 90.83 (9) | Cl19—C18—H18B | 109.3 |
N4—Cu1—N14 | 178.60 (10) | H18A—C18—H18B | 108.0 |
N24—Cu1—N34 | 176.46 (9) | C25—N21—N22 | 110.2 (2) |
N4—Cu1—F1 | 88.66 (8) | C25—N21—C26 | 129.0 (2) |
N14—Cu1—F1 | 90.97 (8) | N22—N21—C26 | 120.9 (2) |
N24—Cu1—F1 | 98.28 (9) | C23—N22—N21 | 102.5 (2) |
N34—Cu1—F1 | 85.25 (9) | C25—N24—C23 | 103.0 (2) |
N4—Cu1—F11 | 95.41 (8) | C25—N24—Cu1 | 131.1 (2) |
N14—Cu1—F11 | 85.11 (8) | C23—N24—Cu1 | 125.9 (2) |
N24—Cu1—F11 | 87.83 (8) | N22—C23—N24 | 114.4 (3) |
N34—Cu1—F11 | 88.62 (8) | N22—C23—H23 | 122.8 |
F1—Cu1—F11 | 172.68 (7) | N24—C23—H23 | 122.8 |
C5—N1—N2 | 110.5 (2) | N21—C25—N24 | 109.9 (3) |
C5—N1—C6A | 129.6 (3) | N21—C25—H25 | 125.1 |
N2—N1—C6A | 119.9 (2) | N24—C25—H25 | 125.1 |
C3—N2—N1 | 103.1 (2) | N21—C26—C27 | 110.7 (2) |
C5—N4—C3 | 103.4 (2) | N21—C26—H26A | 109.5 |
C5—N4—Cu1 | 129.0 (2) | C27—C26—H26A | 109.5 |
C3—N4—Cu1 | 127.5 (2) | N21—C26—H26B | 109.5 |
N2—C3—N4 | 113.4 (3) | C27—C26—H26B | 109.5 |
N2—C3—H3 | 123.3 | H26A—C26—H26B | 108.1 |
N4—C3—H3 | 123.3 | C28—C27—C26 | 112.5 (3) |
N1—C5—N4 | 109.6 (3) | C28—C27—H27A | 109.1 |
N1—C5—H5 | 125.2 | C26—C27—H27A | 109.1 |
N4—C5—H5 | 125.2 | C28—C27—H27B | 109.1 |
N1—C6A—C7A | 111.3 (3) | C26—C27—H27B | 109.1 |
N1—C6A—H6A | 109.4 | H27A—C27—H27B | 107.8 |
C7A—C6A—H6A | 109.4 | C27—C28—Cl29 | 112.7 (2) |
N1—C6A—H6B | 109.4 | C27—C28—H28A | 109.1 |
C7A—C6A—H6B | 109.4 | Cl29—C28—H28A | 109.1 |
H6A—C6A—H6B | 108.0 | C27—C28—H28B | 109.1 |
C8A—C7A—C6A | 113.3 (3) | Cl29—C28—H28B | 109.1 |
C8A—C7A—H7A | 108.9 | H28A—C28—H28B | 107.8 |
C6A—C7A—H7A | 108.9 | C35—N31—N32 | 110.6 (2) |
C8A—C7A—H7B | 108.9 | C35—N31—C36 | 128.4 (2) |
C6A—C7A—H7B | 108.9 | N32—N31—C36 | 121.0 (2) |
H7A—C7A—H7B | 107.7 | C33—N32—N31 | 102.5 (2) |
C7A—C8A—Cl9A | 111.3 (3) | C35—N34—C33 | 103.3 (2) |
C7A—C8A—H8A | 109.4 | C35—N34—Cu1 | 129.8 (2) |
Cl9A—C8A—H8A | 109.4 | C33—N34—Cu1 | 126.79 (19) |
C7A—C8A—H8B | 109.4 | N32—C33—N34 | 114.0 (3) |
Cl9A—C8A—H8B | 109.4 | N32—C33—H33 | 123.0 |
H8A—C8A—H8B | 108.0 | N34—C33—H33 | 123.0 |
C8B—C7B—H7C | 110.9 | N31—C35—N34 | 109.7 (3) |
C8B—C7B—H7D | 110.9 | N31—C35—H35 | 125.1 |
H7C—C7B—H7D | 108.9 | N34—C35—H35 | 125.1 |
C7B—C8B—Cl9B | 106.4 (10) | N31—C36—C37 | 112.0 (2) |
C7B—C8B—H8C | 110.4 | N31—C36—H36A | 109.2 |
Cl9B—C8B—H8C | 110.4 | C37—C36—H36A | 109.2 |
C7B—C8B—H8D | 110.4 | N31—C36—H36B | 109.2 |
Cl9B—C8B—H8D | 110.4 | C37—C36—H36B | 109.2 |
H8C—C8B—H8D | 108.6 | H36A—C36—H36B | 107.9 |
C15—N11—N12 | 110.1 (2) | C38—C37—C36 | 115.5 (3) |
C15—N11—C16 | 129.1 (3) | C38—C37—H37A | 108.4 |
N12—N11—C16 | 120.8 (2) | C36—C37—H37A | 108.4 |
C13—N12—N11 | 103.0 (2) | C38—C37—H37B | 108.4 |
C15—N14—C13 | 103.2 (2) | C36—C37—H37B | 108.4 |
C15—N14—Cu1 | 129.33 (19) | H37A—C37—H37B | 107.5 |
C13—N14—Cu1 | 127.35 (19) | C37—C38—Cl39 | 111.0 (2) |
N12—C13—N14 | 114.3 (3) | C37—C38—H38A | 109.4 |
N12—C13—H13 | 122.8 | Cl39—C38—H38A | 109.4 |
N14—C13—H13 | 122.8 | C37—C38—H38B | 109.4 |
N14—C15—N11 | 109.4 (3) | Cl39—C38—H38B | 109.4 |
N14—C15—H15 | 125.3 | H38A—C38—H38B | 108.0 |
N11—C15—H15 | 125.3 | B1—F1—Cu1 | 143.8 (2) |
N11—C16—C17 | 113.5 (3) | F4—B1—F2 | 111.6 (3) |
N11—C16—H16A | 108.9 | F4—B1—F1 | 110.9 (3) |
C17—C16—H16A | 108.9 | F2—B1—F1 | 109.0 (3) |
N11—C16—H16B | 108.9 | F4—B1—F3 | 109.4 (3) |
C17—C16—H16B | 108.9 | F2—B1—F3 | 108.2 (3) |
H16A—C16—H16B | 107.7 | F1—B1—F3 | 107.7 (3) |
C18—C17—C16 | 111.0 (3) | B11—F11—Cu1 | 146.95 (19) |
C18—C17—H17A | 109.4 | F13—B11—F14 | 111.0 (3) |
C16—C17—H17A | 109.4 | F13—B11—F12 | 109.3 (3) |
C18—C17—H17B | 109.4 | F14—B11—F12 | 109.3 (3) |
C16—C17—H17B | 109.4 | F13—B11—F11 | 110.2 (3) |
H17A—C17—H17B | 108.0 | F14—B11—F11 | 109.3 (3) |
C17—C18—Cl19 | 111.5 (2) | F12—B11—F11 | 107.7 (3) |
C5—N1—N2—C3 | 0.5 (3) | N14—Cu1—N24—C23 | 62.0 (2) |
C6A—N1—N2—C3 | −177.3 (3) | F1—Cu1—N24—C23 | −28.8 (2) |
N24—Cu1—N4—C5 | −69.4 (3) | F11—Cu1—N24—C23 | 147.1 (2) |
N34—Cu1—N4—C5 | 107.1 (3) | N21—N22—C23—N24 | 0.3 (3) |
F1—Cu1—N4—C5 | −167.6 (3) | C25—N24—C23—N22 | 0.1 (3) |
F11—Cu1—N4—C5 | 18.5 (3) | Cu1—N24—C23—N22 | 180.0 (2) |
N24—Cu1—N4—C3 | 106.0 (3) | N22—N21—C25—N24 | 0.7 (3) |
N34—Cu1—N4—C3 | −77.6 (3) | C26—N21—C25—N24 | −178.6 (3) |
F1—Cu1—N4—C3 | 7.7 (3) | C23—N24—C25—N21 | −0.4 (3) |
F11—Cu1—N4—C3 | −166.2 (3) | Cu1—N24—C25—N21 | 179.67 (18) |
N1—N2—C3—N4 | −0.4 (4) | C25—N21—C26—C27 | −94.7 (4) |
C5—N4—C3—N2 | 0.2 (4) | N22—N21—C26—C27 | 86.1 (3) |
Cu1—N4—C3—N2 | −176.1 (2) | N21—C26—C27—C28 | 169.7 (3) |
N2—N1—C5—N4 | −0.4 (4) | C26—C27—C28—Cl29 | 66.1 (4) |
C6A—N1—C5—N4 | 177.1 (3) | C35—N31—N32—C33 | 0.6 (3) |
C3—N4—C5—N1 | 0.1 (3) | C36—N31—N32—C33 | 178.5 (2) |
Cu1—N4—C5—N1 | 176.3 (2) | N4—Cu1—N34—C35 | 111.8 (2) |
C5—N1—C6A—C7A | −102.1 (4) | N14—Cu1—N34—C35 | −67.7 (2) |
N2—N1—C6A—C7A | 75.2 (4) | F1—Cu1—N34—C35 | 23.2 (2) |
N1—C6A—C7A—C8A | 72.4 (5) | F11—Cu1—N34—C35 | −152.8 (2) |
C6A—C7A—C8A—Cl9A | 70.9 (5) | N4—Cu1—N34—C33 | −73.8 (2) |
C15—N11—N12—C13 | −0.1 (3) | N14—Cu1—N34—C33 | 106.7 (2) |
C16—N11—N12—C13 | −179.8 (3) | F1—Cu1—N34—C33 | −162.4 (2) |
N24—Cu1—N14—C15 | −134.5 (3) | F11—Cu1—N34—C33 | 21.6 (2) |
N34—Cu1—N14—C15 | 49.0 (3) | N31—N32—C33—N34 | −1.1 (3) |
F1—Cu1—N14—C15 | −36.3 (3) | C35—N34—C33—N32 | 1.1 (3) |
F11—Cu1—N14—C15 | 137.5 (3) | Cu1—N34—C33—N32 | −174.50 (19) |
N24—Cu1—N14—C13 | 50.7 (3) | N32—N31—C35—N34 | 0.0 (3) |
N34—Cu1—N14—C13 | −125.8 (3) | C36—N31—C35—N34 | −177.6 (2) |
F1—Cu1—N14—C13 | 148.9 (3) | C33—N34—C35—N31 | −0.6 (3) |
F11—Cu1—N14—C13 | −37.2 (3) | Cu1—N34—C35—N31 | 174.77 (18) |
N11—N12—C13—N14 | 0.6 (4) | C35—N31—C36—C37 | 98.7 (3) |
C15—N14—C13—N12 | −0.9 (4) | N32—N31—C36—C37 | −78.7 (3) |
Cu1—N14—C13—N12 | 174.9 (2) | N31—C36—C37—C38 | 72.2 (4) |
C13—N14—C15—N11 | 0.8 (3) | C36—C37—C38—Cl39 | 67.1 (3) |
Cu1—N14—C15—N11 | −174.9 (2) | N24—Cu1—F1—B1 | 36.2 (3) |
N12—N11—C15—N14 | −0.5 (4) | N4—Cu1—F1—B1 | 125.9 (3) |
C16—N11—C15—N14 | 179.2 (3) | N34—Cu1—F1—B1 | −143.5 (3) |
C15—N11—C16—C17 | 93.2 (4) | N14—Cu1—F1—B1 | −52.7 (3) |
N12—N11—C16—C17 | −87.1 (3) | Cu1—F1—B1—F4 | 161.9 (2) |
N11—C16—C17—C18 | −75.2 (3) | Cu1—F1—B1—F2 | −74.9 (4) |
C16—C17—C18—Cl19 | −174.2 (2) | Cu1—F1—B1—F3 | 42.2 (4) |
C25—N21—N22—C23 | −0.6 (3) | N24—Cu1—F11—B11 | 100.5 (4) |
C26—N21—N22—C23 | 178.8 (2) | N4—Cu1—F11—B11 | 10.8 (4) |
N4—Cu1—N24—C25 | 62.4 (3) | N34—Cu1—F11—B11 | −79.6 (4) |
N14—Cu1—N24—C25 | −118.2 (3) | N14—Cu1—F11—B11 | −170.5 (4) |
F1—Cu1—N24—C25 | 151.0 (2) | Cu1—F11—B11—F13 | 169.1 (2) |
F11—Cu1—N24—C25 | −33.0 (3) | Cu1—F11—B11—F14 | 46.9 (5) |
N4—Cu1—N24—C23 | −117.5 (2) | Cu1—F11—B11—F12 | −71.7 (4) |
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