Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802009303/ac6005sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802009303/ac60054sup2.hkl |
CCDC reference: 189307
Key indicators
- Single-crystal X-ray study
- T = 91 K
- Mean (C-C) = 0.002 Å
- R factor = 0.027
- wR factor = 0.064
- Data-to-parameter ratio = 24.4
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 31.50 From the CIF: _reflns_number_total 11771 Count of symmetry unique reflns 6810 Completeness (_total/calc) 172.85% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 4961 Fraction of Friedel pairs measured 0.728 Are heavy atom types Z>Si present yes Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF.
Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL (Sheldrick, 1994); software used to prepare material for publication: SHELXL97.
[Cu(CF3O3S)2(C27H34N2O2)]·C4H8O | Dx = 1.522 Mg m−3 |
Mr = 852.35 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, P212121 | Cell parameters from 973 reflections |
a = 10.5996 (14) Å | θ = 2.2–30.0° |
b = 17.933 (2) Å | µ = 0.78 mm−1 |
c = 19.575 (3) Å | T = 91 K |
V = 3720.7 (8) Å3 | Plate, green |
Z = 4 | 0.43 × 0.17 × 0.09 mm |
F(000) = 1764 |
Bruker SMART 1000 diffractometer | 11771 independent reflections |
Radiation source: normal-focus sealed tube | 10510 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.033 |
Detector resolution: 8.3 pixels mm-1 | θmax = 31.5°, θmin = 2.1° |
ω scans | h = −15→15 |
Absorption correction: multi-scan (SADABS; Sheldrick, 2001) | k = −25→25 |
Tmin = 0.729, Tmax = 0.932 | l = −28→27 |
50497 measured reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.028 | H-atom parameters constrained |
wR(F2) = 0.064 | w = 1/[σ2(Fo2) + (0.032P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max = 0.003 |
11771 reflections | Δρmax = 0.33 e Å−3 |
482 parameters | Δρmin = −0.26 e Å−3 |
0 restraints | Absolute structure: Flack (1983), 0000 Friedel reflections |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.000 (5) |
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 | ||
Cu1 | 0.854914 (16) | 0.833187 (9) | 0.212901 (9) | 0.01497 (4) | |
S1 | 0.93307 (4) | 0.75223 (2) | 0.33046 (2) | 0.02292 (8) | |
S2 | 0.98609 (3) | 0.73964 (2) | 0.092744 (19) | 0.01842 (7) | |
F1 | 0.83270 (13) | 0.85891 (7) | 0.40413 (6) | 0.0454 (3) | |
F2 | 1.00934 (14) | 0.81915 (8) | 0.44212 (7) | 0.0602 (4) | |
F3 | 0.84239 (16) | 0.75288 (7) | 0.45427 (6) | 0.0611 (4) | |
F4 | 1.18682 (9) | 0.82274 (5) | 0.11382 (6) | 0.0323 (2) | |
F5 | 1.20362 (10) | 0.71183 (6) | 0.15220 (6) | 0.0362 (3) | |
F6 | 1.21410 (10) | 0.73199 (7) | 0.04414 (6) | 0.0411 (3) | |
O1 | 0.49764 (10) | 0.86349 (6) | 0.13682 (6) | 0.0202 (2) | |
O2 | 0.71960 (11) | 1.03582 (6) | 0.27600 (7) | 0.0288 (3) | |
O3 | 0.98163 (10) | 0.81408 (5) | 0.28784 (6) | 0.0212 (2) | |
O4 | 0.81038 (11) | 0.72923 (7) | 0.30791 (6) | 0.0277 (3) | |
O5 | 1.02406 (13) | 0.69641 (7) | 0.34555 (8) | 0.0402 (3) | |
O6 | 0.94007 (10) | 0.75323 (6) | 0.16258 (5) | 0.0203 (2) | |
O7 | 0.97486 (11) | 0.66284 (7) | 0.07358 (6) | 0.0299 (3) | |
O8 | 0.94825 (11) | 0.79518 (7) | 0.04462 (6) | 0.0291 (3) | |
N1 | 0.69081 (11) | 0.82858 (6) | 0.16839 (6) | 0.0153 (2) | |
N2 | 0.82320 (11) | 0.93289 (6) | 0.24650 (6) | 0.0174 (2) | |
C1 | 0.64452 (14) | 0.76432 (7) | 0.12695 (7) | 0.0165 (2) | |
H1 | 0.6990 | 0.7591 | 0.0855 | 0.020* | |
C2 | 0.51287 (15) | 0.79086 (8) | 0.10469 (9) | 0.0231 (3) | |
H2A | 0.5078 | 0.7951 | 0.0543 | 0.028* | |
H2B | 0.4470 | 0.7558 | 0.1205 | 0.028* | |
C3 | 0.60443 (13) | 0.87801 (8) | 0.17029 (8) | 0.0166 (3) | |
C4 | 0.60324 (14) | 0.95422 (8) | 0.20295 (8) | 0.0199 (3) | |
C5 | 0.72112 (14) | 0.97013 (8) | 0.24304 (8) | 0.0203 (3) | |
C6 | 0.83785 (16) | 1.03886 (10) | 0.31526 (10) | 0.0331 (4) | |
H6A | 0.8227 | 1.0274 | 0.3640 | 0.040* | |
H6B | 0.8775 | 1.0887 | 0.3116 | 0.040* | |
C7 | 0.92030 (14) | 0.97926 (8) | 0.28200 (8) | 0.0196 (3) | |
H7 | 0.9644 | 0.9492 | 0.3178 | 0.024* | |
C8 | 0.64520 (14) | 0.69021 (7) | 0.16616 (7) | 0.0173 (2) | |
H8 | 0.7332 | 0.6817 | 0.1829 | 0.021* | |
C9 | 0.61360 (17) | 0.62757 (8) | 0.11636 (9) | 0.0270 (4) | |
H9A | 0.6188 | 0.5795 | 0.1400 | 0.040* | |
H9B | 0.6738 | 0.6283 | 0.0783 | 0.040* | |
H9C | 0.5279 | 0.6347 | 0.0987 | 0.040* | |
C10 | 0.55838 (15) | 0.68985 (9) | 0.22830 (8) | 0.0239 (3) | |
H10A | 0.5722 | 0.7353 | 0.2551 | 0.036* | |
H10B | 0.5768 | 0.6461 | 0.2566 | 0.036* | |
H10C | 0.4703 | 0.6880 | 0.2131 | 0.036* | |
C11 | 1.01588 (15) | 1.01139 (8) | 0.23135 (8) | 0.0213 (3) | |
H11 | 0.9738 | 1.0520 | 0.2048 | 0.026* | |
C12 | 1.12617 (16) | 1.04531 (9) | 0.27125 (9) | 0.0280 (4) | |
H12A | 1.0936 | 1.0804 | 0.3053 | 0.042* | |
H12B | 1.1823 | 1.0717 | 0.2397 | 0.042* | |
H12C | 1.1732 | 1.0055 | 0.2943 | 0.042* | |
C13 | 1.06329 (16) | 0.95254 (9) | 0.18103 (9) | 0.0249 (3) | |
H13A | 1.0932 | 0.9088 | 0.2063 | 0.037* | |
H13B | 1.1327 | 0.9733 | 0.1540 | 0.037* | |
H13C | 0.9943 | 0.9378 | 0.1506 | 0.037* | |
C14 | 0.59315 (15) | 1.01419 (8) | 0.14458 (9) | 0.0233 (3) | |
H14A | 0.5126 | 1.0065 | 0.1200 | 0.028* | |
H14B | 0.5898 | 1.0642 | 0.1659 | 0.028* | |
C15 | 0.69870 (15) | 1.01336 (8) | 0.09345 (9) | 0.0218 (3) | |
C16 | 0.79508 (16) | 1.06637 (9) | 0.09590 (9) | 0.0247 (3) | |
H16 | 0.7925 | 1.1043 | 0.1298 | 0.030* | |
C17 | 0.89372 (17) | 1.06473 (9) | 0.05023 (9) | 0.0288 (4) | |
H17 | 0.9575 | 1.1019 | 0.0524 | 0.035* | |
C18 | 0.90068 (17) | 1.00904 (10) | 0.00077 (9) | 0.0282 (3) | |
H18 | 0.9700 | 1.0072 | −0.0300 | 0.034* | |
C19 | 0.80441 (18) | 0.95599 (9) | −0.00303 (9) | 0.0274 (3) | |
H19 | 0.8076 | 0.9179 | −0.0368 | 0.033* | |
C20 | 0.70477 (17) | 0.95884 (9) | 0.04213 (8) | 0.0255 (3) | |
H20 | 0.6389 | 0.9232 | 0.0384 | 0.031* | |
C21 | 0.48320 (15) | 0.96113 (9) | 0.24858 (9) | 0.0250 (3) | |
H21A | 0.4916 | 1.0063 | 0.2772 | 0.030* | |
H21B | 0.4091 | 0.9684 | 0.2185 | 0.030* | |
C22 | 0.45762 (14) | 0.89515 (9) | 0.29488 (9) | 0.0241 (3) | |
C23 | 0.53722 (16) | 0.87752 (11) | 0.34926 (9) | 0.0299 (4) | |
H23 | 0.6089 | 0.9078 | 0.3581 | 0.036* | |
C24 | 0.51289 (19) | 0.81638 (11) | 0.39051 (9) | 0.0352 (4) | |
H24 | 0.5687 | 0.8045 | 0.4269 | 0.042* | |
C25 | 0.40649 (19) | 0.77221 (11) | 0.37870 (9) | 0.0337 (4) | |
H25 | 0.3895 | 0.7304 | 0.4070 | 0.040* | |
C26 | 0.32603 (16) | 0.78981 (10) | 0.32546 (10) | 0.0320 (4) | |
H26 | 0.2530 | 0.7604 | 0.3174 | 0.038* | |
C27 | 0.35240 (15) | 0.85054 (9) | 0.28390 (9) | 0.0284 (3) | |
H27 | 0.2972 | 0.8619 | 0.2471 | 0.034* | |
C28 | 0.9030 (2) | 0.79827 (11) | 0.41210 (9) | 0.0354 (4) | |
C29 | 1.15691 (14) | 0.75273 (8) | 0.10168 (8) | 0.0207 (3) | |
O10 | 0.31077 (11) | 1.01305 (6) | 0.08637 (6) | 0.0257 (2) | |
C30 | 0.2864 (2) | 1.08983 (10) | 0.07124 (11) | 0.0411 (5) | |
H30A | 0.3623 | 1.1203 | 0.0805 | 0.049* | |
H30B | 0.2163 | 1.1086 | 0.0999 | 0.049* | |
C31 | 0.25159 (17) | 1.09448 (11) | −0.00328 (10) | 0.0365 (4) | |
H31A | 0.2845 | 1.1407 | −0.0244 | 0.044* | |
H31B | 0.1591 | 1.0922 | −0.0098 | 0.044* | |
C32 | 0.3162 (2) | 1.02563 (11) | −0.03220 (10) | 0.0438 (5) | |
H32A | 0.2751 | 1.0085 | −0.0748 | 0.053* | |
H32B | 0.4068 | 1.0349 | −0.0411 | 0.053* | |
C33 | 0.2978 (2) | 0.97045 (10) | 0.02505 (9) | 0.0355 (4) | |
H33A | 0.2131 | 0.9473 | 0.0225 | 0.043* | |
H33B | 0.3624 | 0.9306 | 0.0230 | 0.043* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.01326 (7) | 0.01309 (7) | 0.01857 (8) | 0.00066 (6) | −0.00130 (6) | −0.00126 (7) |
S1 | 0.02389 (18) | 0.01886 (16) | 0.02601 (19) | −0.00422 (14) | −0.00848 (15) | 0.00549 (15) |
S2 | 0.01462 (15) | 0.01936 (16) | 0.02128 (17) | 0.00053 (13) | 0.00044 (13) | −0.00356 (13) |
F1 | 0.0604 (8) | 0.0447 (6) | 0.0310 (6) | 0.0010 (6) | 0.0109 (6) | −0.0045 (5) |
F2 | 0.0657 (9) | 0.0673 (9) | 0.0477 (7) | −0.0240 (8) | −0.0279 (7) | −0.0101 (7) |
F3 | 0.1059 (12) | 0.0556 (8) | 0.0218 (5) | −0.0375 (8) | 0.0000 (7) | 0.0077 (5) |
F4 | 0.0245 (5) | 0.0205 (5) | 0.0518 (6) | −0.0056 (4) | 0.0024 (4) | −0.0024 (4) |
F5 | 0.0218 (5) | 0.0381 (6) | 0.0487 (7) | 0.0011 (4) | −0.0069 (5) | 0.0178 (5) |
F6 | 0.0240 (5) | 0.0599 (7) | 0.0393 (6) | −0.0006 (5) | 0.0130 (5) | −0.0160 (5) |
O1 | 0.0143 (5) | 0.0183 (5) | 0.0281 (6) | 0.0022 (4) | −0.0050 (4) | −0.0038 (4) |
O2 | 0.0214 (5) | 0.0221 (5) | 0.0430 (7) | 0.0034 (4) | −0.0033 (5) | −0.0172 (5) |
O3 | 0.0216 (5) | 0.0174 (4) | 0.0247 (5) | −0.0020 (4) | −0.0049 (5) | 0.0036 (4) |
O4 | 0.0256 (6) | 0.0321 (6) | 0.0255 (6) | −0.0102 (5) | −0.0054 (5) | 0.0011 (5) |
O5 | 0.0388 (7) | 0.0271 (6) | 0.0548 (9) | 0.0032 (6) | −0.0144 (6) | 0.0156 (6) |
O6 | 0.0192 (5) | 0.0192 (5) | 0.0226 (5) | 0.0024 (4) | 0.0044 (4) | −0.0008 (4) |
O7 | 0.0268 (6) | 0.0249 (5) | 0.0380 (6) | −0.0042 (5) | 0.0044 (5) | −0.0128 (5) |
O8 | 0.0265 (6) | 0.0382 (7) | 0.0226 (6) | 0.0057 (5) | −0.0033 (5) | 0.0054 (5) |
N1 | 0.0151 (5) | 0.0136 (5) | 0.0172 (5) | 0.0001 (4) | −0.0006 (4) | −0.0024 (5) |
N2 | 0.0163 (6) | 0.0154 (5) | 0.0203 (6) | −0.0018 (4) | −0.0008 (5) | −0.0020 (5) |
C1 | 0.0161 (6) | 0.0150 (5) | 0.0184 (6) | −0.0008 (5) | −0.0022 (5) | −0.0028 (5) |
C2 | 0.0208 (7) | 0.0185 (7) | 0.0299 (8) | 0.0015 (6) | −0.0080 (6) | −0.0053 (6) |
C3 | 0.0140 (6) | 0.0173 (6) | 0.0186 (7) | −0.0010 (5) | 0.0008 (5) | 0.0000 (5) |
C4 | 0.0153 (6) | 0.0160 (6) | 0.0285 (8) | 0.0022 (5) | 0.0001 (6) | −0.0046 (6) |
C5 | 0.0191 (7) | 0.0177 (6) | 0.0240 (7) | 0.0013 (5) | 0.0021 (6) | −0.0041 (6) |
C6 | 0.0229 (8) | 0.0342 (9) | 0.0422 (10) | 0.0021 (7) | −0.0045 (7) | −0.0205 (8) |
C7 | 0.0192 (7) | 0.0177 (6) | 0.0219 (7) | −0.0016 (5) | −0.0015 (6) | −0.0066 (6) |
C8 | 0.0167 (6) | 0.0148 (5) | 0.0202 (6) | 0.0003 (5) | 0.0006 (6) | −0.0010 (5) |
C9 | 0.0357 (9) | 0.0181 (7) | 0.0272 (8) | −0.0020 (6) | 0.0004 (7) | −0.0046 (6) |
C10 | 0.0227 (7) | 0.0238 (7) | 0.0252 (8) | −0.0050 (6) | 0.0040 (6) | −0.0011 (6) |
C11 | 0.0206 (7) | 0.0180 (6) | 0.0254 (8) | −0.0029 (5) | −0.0037 (6) | −0.0009 (5) |
C12 | 0.0251 (8) | 0.0262 (7) | 0.0325 (9) | −0.0083 (6) | −0.0040 (6) | −0.0039 (6) |
C13 | 0.0238 (7) | 0.0244 (7) | 0.0266 (8) | −0.0048 (6) | 0.0023 (6) | −0.0027 (6) |
C14 | 0.0202 (7) | 0.0150 (6) | 0.0347 (9) | 0.0026 (5) | −0.0045 (6) | −0.0002 (6) |
C15 | 0.0208 (7) | 0.0159 (6) | 0.0285 (8) | 0.0017 (5) | −0.0047 (6) | 0.0036 (6) |
C16 | 0.0264 (8) | 0.0192 (7) | 0.0286 (8) | −0.0027 (6) | −0.0031 (7) | −0.0015 (6) |
C17 | 0.0283 (8) | 0.0272 (8) | 0.0309 (9) | −0.0083 (6) | −0.0023 (7) | 0.0025 (7) |
C18 | 0.0307 (8) | 0.0304 (8) | 0.0234 (8) | −0.0046 (7) | 0.0007 (7) | 0.0041 (7) |
C19 | 0.0370 (9) | 0.0225 (7) | 0.0227 (8) | −0.0021 (7) | −0.0025 (7) | 0.0010 (6) |
C20 | 0.0294 (8) | 0.0190 (7) | 0.0280 (8) | −0.0048 (6) | −0.0053 (7) | 0.0020 (6) |
C21 | 0.0164 (7) | 0.0227 (7) | 0.0359 (9) | 0.0039 (6) | 0.0042 (7) | −0.0084 (7) |
C22 | 0.0174 (7) | 0.0281 (7) | 0.0267 (8) | 0.0021 (6) | 0.0063 (6) | −0.0089 (7) |
C23 | 0.0246 (8) | 0.0393 (9) | 0.0258 (8) | −0.0064 (7) | 0.0034 (6) | −0.0093 (7) |
C24 | 0.0336 (9) | 0.0515 (12) | 0.0203 (8) | −0.0062 (8) | 0.0028 (7) | −0.0027 (7) |
C25 | 0.0368 (10) | 0.0384 (9) | 0.0260 (9) | −0.0062 (8) | 0.0125 (7) | −0.0043 (7) |
C26 | 0.0252 (8) | 0.0334 (9) | 0.0374 (10) | −0.0064 (7) | 0.0092 (7) | −0.0096 (8) |
C27 | 0.0182 (6) | 0.0327 (8) | 0.0342 (8) | 0.0029 (6) | 0.0036 (7) | −0.0081 (7) |
C28 | 0.0471 (11) | 0.0350 (9) | 0.0242 (9) | −0.0160 (8) | −0.0097 (8) | 0.0035 (7) |
C29 | 0.0174 (6) | 0.0197 (6) | 0.0249 (7) | 0.0010 (6) | 0.0020 (6) | −0.0001 (6) |
O10 | 0.0248 (6) | 0.0246 (5) | 0.0277 (6) | 0.0010 (4) | −0.0032 (5) | −0.0025 (5) |
C30 | 0.0532 (12) | 0.0274 (9) | 0.0428 (11) | 0.0109 (9) | −0.0023 (10) | −0.0036 (8) |
C31 | 0.0244 (9) | 0.0427 (10) | 0.0425 (11) | −0.0027 (8) | −0.0027 (8) | 0.0149 (9) |
C32 | 0.0642 (15) | 0.0383 (10) | 0.0290 (10) | −0.0173 (10) | 0.0082 (9) | −0.0019 (8) |
C33 | 0.0487 (12) | 0.0284 (9) | 0.0295 (9) | −0.0095 (8) | 0.0045 (8) | −0.0058 (7) |
Cu1—N2 | 1.9344 (12) | C11—C12 | 1.532 (2) |
Cu1—N1 | 1.9471 (12) | C11—H11 | 1.0000 |
Cu1—O6 | 1.9598 (10) | C12—H12A | 0.9800 |
Cu1—O3 | 2.0183 (11) | C12—H12B | 0.9800 |
S1—O5 | 1.4210 (13) | C12—H12C | 0.9800 |
S1—O4 | 1.4340 (12) | C13—H13A | 0.9800 |
S1—O3 | 1.4802 (11) | C13—H13B | 0.9800 |
S1—C28 | 1.827 (2) | C13—H13C | 0.9800 |
S2—O8 | 1.4283 (12) | C14—C15 | 1.501 (2) |
S2—O7 | 1.4322 (12) | C14—H14A | 0.9900 |
S2—O6 | 1.4718 (11) | C14—H14B | 0.9900 |
S2—C29 | 1.8341 (16) | C15—C16 | 1.396 (2) |
F1—C28 | 1.328 (2) | C15—C20 | 1.403 (2) |
F2—C28 | 1.325 (2) | C16—C17 | 1.376 (2) |
F3—C28 | 1.325 (2) | C16—H16 | 0.9500 |
F4—C29 | 1.3166 (17) | C17—C18 | 1.393 (2) |
F5—C29 | 1.3270 (18) | C17—H17 | 0.9500 |
F6—C29 | 1.3320 (18) | C18—C19 | 1.397 (2) |
O1—C3 | 1.3335 (17) | C18—H18 | 0.9500 |
O1—C2 | 1.4554 (18) | C19—C20 | 1.378 (3) |
O2—C5 | 1.3432 (17) | C19—H19 | 0.9500 |
O2—C6 | 1.471 (2) | C20—H20 | 0.9500 |
N1—C3 | 1.2750 (18) | C21—C22 | 1.515 (2) |
N1—C1 | 1.4923 (17) | C21—H21A | 0.9900 |
N2—C5 | 1.2734 (19) | C21—H21B | 0.9900 |
N2—C7 | 1.4946 (18) | C22—C27 | 1.389 (2) |
C1—C8 | 1.5347 (19) | C22—C23 | 1.395 (2) |
C1—C2 | 1.537 (2) | C23—C24 | 1.386 (3) |
C1—H1 | 1.0000 | C23—H23 | 0.9500 |
C2—H2A | 0.9900 | C24—C25 | 1.397 (3) |
C2—H2B | 0.9900 | C24—H24 | 0.9500 |
C3—C4 | 1.509 (2) | C25—C26 | 1.383 (3) |
C4—C5 | 1.503 (2) | C25—H25 | 0.9500 |
C4—C21 | 1.559 (2) | C26—C27 | 1.388 (3) |
C4—C14 | 1.573 (2) | C26—H26 | 0.9500 |
C6—C7 | 1.526 (2) | C27—H27 | 0.9500 |
C6—H6A | 0.9900 | O10—C33 | 1.429 (2) |
C6—H6B | 0.9900 | O10—C30 | 1.432 (2) |
C7—C11 | 1.530 (2) | C30—C31 | 1.507 (3) |
C7—H7 | 1.0000 | C30—H30A | 0.9900 |
C8—C9 | 1.525 (2) | C30—H30B | 0.9900 |
C8—C10 | 1.525 (2) | C31—C32 | 1.521 (3) |
C8—H8 | 1.0000 | C31—H31A | 0.9900 |
C9—H9A | 0.9800 | C31—H31B | 0.9900 |
C9—H9B | 0.9800 | C32—C33 | 1.508 (3) |
C9—H9C | 0.9800 | C32—H32A | 0.9900 |
C10—H10A | 0.9800 | C32—H32B | 0.9900 |
C10—H10B | 0.9800 | C33—H33A | 0.9900 |
C10—H10C | 0.9800 | C33—H33B | 0.9900 |
C11—C13 | 1.528 (2) | ||
N2—Cu1—N1 | 92.07 (5) | H12B—C12—H12C | 109.5 |
N2—Cu1—O6 | 157.99 (5) | C11—C13—H13A | 109.5 |
N1—Cu1—O6 | 98.95 (5) | C11—C13—H13B | 109.5 |
N2—Cu1—O3 | 91.46 (5) | H13A—C13—H13B | 109.5 |
N1—Cu1—O3 | 155.85 (5) | C11—C13—H13C | 109.5 |
O6—Cu1—O3 | 86.25 (5) | H13A—C13—H13C | 109.5 |
O5—S1—O4 | 118.48 (8) | H13B—C13—H13C | 109.5 |
O5—S1—O3 | 114.14 (8) | C15—C14—C4 | 115.27 (12) |
O4—S1—O3 | 110.94 (7) | C15—C14—H14A | 108.5 |
O5—S1—C28 | 104.77 (9) | C4—C14—H14A | 108.5 |
O4—S1—C28 | 103.95 (8) | C15—C14—H14B | 108.5 |
O3—S1—C28 | 102.42 (7) | C4—C14—H14B | 108.5 |
O8—S2—O7 | 118.32 (8) | H14A—C14—H14B | 107.5 |
O8—S2—O6 | 113.83 (7) | C16—C15—C20 | 117.73 (16) |
O7—S2—O6 | 112.02 (7) | C16—C15—C14 | 121.04 (15) |
O8—S2—C29 | 104.53 (7) | C20—C15—C14 | 121.22 (14) |
O7—S2—C29 | 103.30 (7) | C17—C16—C15 | 121.27 (15) |
O6—S2—C29 | 102.56 (7) | C17—C16—H16 | 119.4 |
C3—O1—C2 | 107.04 (11) | C15—C16—H16 | 119.4 |
C5—O2—C6 | 105.85 (12) | C16—C17—C18 | 120.48 (15) |
S1—O3—Cu1 | 107.78 (6) | C16—C17—H17 | 119.8 |
S2—O6—Cu1 | 137.79 (7) | C18—C17—H17 | 119.8 |
C3—N1—C1 | 108.46 (11) | C17—C18—C19 | 119.11 (16) |
C3—N1—Cu1 | 126.80 (10) | C17—C18—H18 | 120.4 |
C1—N1—Cu1 | 124.73 (9) | C19—C18—H18 | 120.4 |
C5—N2—C7 | 108.54 (12) | C20—C19—C18 | 120.02 (16) |
C5—N2—Cu1 | 127.90 (10) | C20—C19—H19 | 120.0 |
C7—N2—Cu1 | 123.55 (9) | C18—C19—H19 | 120.0 |
N1—C1—C8 | 113.28 (11) | C19—C20—C15 | 121.35 (15) |
N1—C1—C2 | 102.32 (11) | C19—C20—H20 | 119.3 |
C8—C1—C2 | 114.47 (12) | C15—C20—H20 | 119.3 |
N1—C1—H1 | 108.8 | C22—C21—C4 | 115.26 (12) |
C8—C1—H1 | 108.8 | C22—C21—H21A | 108.5 |
C2—C1—H1 | 108.8 | C4—C21—H21A | 108.5 |
O1—C2—C1 | 104.79 (11) | C22—C21—H21B | 108.5 |
O1—C2—H2A | 110.8 | C4—C21—H21B | 108.5 |
C1—C2—H2A | 110.8 | H21A—C21—H21B | 107.5 |
O1—C2—H2B | 110.8 | C27—C22—C23 | 118.24 (16) |
C1—C2—H2B | 110.8 | C27—C22—C21 | 120.06 (15) |
H2A—C2—H2B | 108.9 | C23—C22—C21 | 121.70 (15) |
N1—C3—O1 | 117.35 (12) | C24—C23—C22 | 120.77 (16) |
N1—C3—C4 | 130.40 (13) | C24—C23—H23 | 119.6 |
O1—C3—C4 | 112.20 (12) | C22—C23—H23 | 119.6 |
C5—C4—C3 | 112.72 (12) | C23—C24—C25 | 120.15 (18) |
C5—C4—C21 | 111.36 (13) | C23—C24—H24 | 119.9 |
C3—C4—C21 | 108.75 (12) | C25—C24—H24 | 119.9 |
C5—C4—C14 | 107.82 (12) | C26—C25—C24 | 119.54 (18) |
C3—C4—C14 | 108.19 (12) | C26—C25—H25 | 120.2 |
C21—C4—C14 | 107.83 (12) | C24—C25—H25 | 120.2 |
N2—C5—O2 | 116.40 (14) | C25—C26—C27 | 119.77 (16) |
N2—C5—C4 | 129.40 (13) | C25—C26—H26 | 120.1 |
O2—C5—C4 | 114.04 (12) | C27—C26—H26 | 120.1 |
O2—C6—C7 | 103.83 (12) | C26—C27—C22 | 121.53 (17) |
O2—C6—H6A | 111.0 | C26—C27—H27 | 119.2 |
C7—C6—H6A | 111.0 | C22—C27—H27 | 119.2 |
O2—C6—H6B | 111.0 | F2—C28—F3 | 108.05 (16) |
C7—C6—H6B | 111.0 | F2—C28—F1 | 107.35 (15) |
H6A—C6—H6B | 109.0 | F3—C28—F1 | 107.70 (18) |
N2—C7—C6 | 101.17 (12) | F2—C28—S1 | 111.55 (15) |
N2—C7—C11 | 111.35 (12) | F3—C28—S1 | 110.60 (13) |
C6—C7—C11 | 113.06 (13) | F1—C28—S1 | 111.42 (12) |
N2—C7—H7 | 110.3 | F4—C29—F5 | 107.62 (13) |
C6—C7—H7 | 110.3 | F4—C29—F6 | 108.02 (13) |
C11—C7—H7 | 110.3 | F5—C29—F6 | 107.82 (12) |
C9—C8—C10 | 111.97 (12) | F4—C29—S2 | 112.14 (10) |
C9—C8—C1 | 108.49 (12) | F5—C29—S2 | 111.63 (10) |
C10—C8—C1 | 113.56 (12) | F6—C29—S2 | 109.44 (11) |
C9—C8—H8 | 107.5 | C33—O10—C30 | 108.83 (14) |
C10—C8—H8 | 107.5 | O10—C30—C31 | 107.32 (16) |
C1—C8—H8 | 107.5 | O10—C30—H30A | 110.3 |
C8—C9—H9A | 109.5 | C31—C30—H30A | 110.3 |
C8—C9—H9B | 109.5 | O10—C30—H30B | 110.3 |
H9A—C9—H9B | 109.5 | C31—C30—H30B | 110.3 |
C8—C9—H9C | 109.5 | H30A—C30—H30B | 108.5 |
H9A—C9—H9C | 109.5 | C30—C31—C32 | 101.84 (16) |
H9B—C9—H9C | 109.5 | C30—C31—H31A | 111.4 |
C8—C10—H10A | 109.5 | C32—C31—H31A | 111.4 |
C8—C10—H10B | 109.5 | C30—C31—H31B | 111.4 |
H10A—C10—H10B | 109.5 | C32—C31—H31B | 111.4 |
C8—C10—H10C | 109.5 | H31A—C31—H31B | 109.3 |
H10A—C10—H10C | 109.5 | C33—C32—C31 | 101.42 (16) |
H10B—C10—H10C | 109.5 | C33—C32—H32A | 111.5 |
C13—C11—C7 | 112.04 (12) | C31—C32—H32A | 111.5 |
C13—C11—C12 | 110.60 (13) | C33—C32—H32B | 111.5 |
C7—C11—C12 | 108.93 (13) | C31—C32—H32B | 111.5 |
C13—C11—H11 | 108.4 | H32A—C32—H32B | 109.3 |
C7—C11—H11 | 108.4 | O10—C33—C32 | 105.12 (14) |
C12—C11—H11 | 108.4 | O10—C33—H33A | 110.7 |
C11—C12—H12A | 109.5 | C32—C33—H33A | 110.7 |
C11—C12—H12B | 109.5 | O10—C33—H33B | 110.7 |
H12A—C12—H12B | 109.5 | C32—C33—H33B | 110.7 |
C11—C12—H12C | 109.5 | H33A—C33—H33B | 108.8 |
H12A—C12—H12C | 109.5 | ||
O5—S1—O3—Cu1 | 133.43 (8) | O2—C6—C7—N2 | −19.77 (17) |
O4—S1—O3—Cu1 | −3.54 (9) | O2—C6—C7—C11 | 99.40 (15) |
C28—S1—O3—Cu1 | −113.95 (8) | N1—C1—C8—C9 | −172.39 (12) |
N2—Cu1—O3—S1 | 117.04 (7) | C2—C1—C8—C9 | 70.80 (16) |
N1—Cu1—O3—S1 | 18.71 (15) | N1—C1—C8—C10 | 62.42 (16) |
O6—Cu1—O3—S1 | −84.88 (7) | C2—C1—C8—C10 | −54.39 (16) |
O8—S2—O6—Cu1 | −8.89 (13) | N2—C7—C11—C13 | −46.52 (17) |
O7—S2—O6—Cu1 | −146.45 (10) | C6—C7—C11—C13 | −159.63 (14) |
C29—S2—O6—Cu1 | 103.41 (10) | N2—C7—C11—C12 | −169.21 (12) |
N2—Cu1—O6—S2 | −50.49 (19) | C6—C7—C11—C12 | 77.68 (17) |
N1—Cu1—O6—S2 | 68.64 (11) | C5—C4—C14—C15 | 62.29 (16) |
O3—Cu1—O6—S2 | −135.09 (10) | C3—C4—C14—C15 | −59.89 (17) |
N2—Cu1—N1—C3 | −3.27 (13) | C21—C4—C14—C15 | −177.35 (13) |
O6—Cu1—N1—C3 | −164.15 (12) | C4—C14—C15—C16 | −102.73 (17) |
O3—Cu1—N1—C3 | 94.94 (16) | C4—C14—C15—C20 | 76.49 (19) |
N2—Cu1—N1—C1 | 178.11 (11) | C20—C15—C16—C17 | −0.9 (2) |
O6—Cu1—N1—C1 | 17.23 (11) | C14—C15—C16—C17 | 178.34 (15) |
O3—Cu1—N1—C1 | −83.68 (15) | C15—C16—C17—C18 | −1.0 (3) |
N1—Cu1—N2—C5 | 6.91 (14) | C16—C17—C18—C19 | 1.7 (3) |
O6—Cu1—N2—C5 | 127.21 (15) | C17—C18—C19—C20 | −0.5 (3) |
O3—Cu1—N2—C5 | −149.20 (14) | C18—C19—C20—C15 | −1.4 (3) |
N1—Cu1—N2—C7 | −173.13 (12) | C16—C15—C20—C19 | 2.1 (2) |
O6—Cu1—N2—C7 | −52.8 (2) | C14—C15—C20—C19 | −177.15 (15) |
O3—Cu1—N2—C7 | 30.77 (12) | C5—C4—C21—C22 | −78.31 (16) |
C3—N1—C1—C8 | −122.31 (13) | C3—C4—C21—C22 | 46.50 (18) |
Cu1—N1—C1—C8 | 56.52 (15) | C14—C4—C21—C22 | 163.59 (13) |
C3—N1—C1—C2 | 1.43 (15) | C4—C21—C22—C27 | −113.08 (16) |
Cu1—N1—C1—C2 | −179.73 (10) | C4—C21—C22—C23 | 67.2 (2) |
C3—O1—C2—C1 | 1.83 (15) | C27—C22—C23—C24 | 1.0 (2) |
N1—C1—C2—O1 | −1.92 (14) | C21—C22—C23—C24 | −179.23 (15) |
C8—C1—C2—O1 | 121.02 (13) | C22—C23—C24—C25 | −1.1 (3) |
C1—N1—C3—O1 | −0.33 (18) | C23—C24—C25—C26 | 0.2 (3) |
Cu1—N1—C3—O1 | −179.13 (9) | C24—C25—C26—C27 | 0.7 (3) |
C1—N1—C3—C4 | −177.82 (14) | C25—C26—C27—C22 | −0.8 (2) |
Cu1—N1—C3—C4 | 3.4 (2) | C23—C22—C27—C26 | −0.1 (2) |
C2—O1—C3—N1 | −1.02 (18) | C21—C22—C27—C26 | −179.83 (15) |
C2—O1—C3—C4 | 176.92 (12) | O5—S1—C28—F2 | 51.17 (15) |
N1—C3—C4—C5 | −4.6 (2) | O4—S1—C28—F2 | 176.17 (13) |
O1—C3—C4—C5 | 177.85 (13) | O3—S1—C28—F2 | −68.25 (14) |
N1—C3—C4—C21 | −128.56 (17) | O5—S1—C28—F3 | −69.12 (16) |
O1—C3—C4—C21 | 53.85 (16) | O4—S1—C28—F3 | 55.89 (16) |
N1—C3—C4—C14 | 114.57 (17) | O3—S1—C28—F3 | 171.47 (14) |
O1—C3—C4—C14 | −63.02 (16) | O5—S1—C28—F1 | 171.12 (13) |
C7—N2—C5—O2 | −6.04 (19) | O4—S1—C28—F1 | −63.87 (14) |
Cu1—N2—C5—O2 | 173.93 (11) | O3—S1—C28—F1 | 51.71 (14) |
C7—N2—C5—C4 | 168.98 (15) | O8—S2—C29—F4 | 50.29 (13) |
Cu1—N2—C5—C4 | −11.1 (2) | O7—S2—C29—F4 | 174.68 (11) |
C6—O2—C5—N2 | −7.8 (2) | O6—S2—C29—F4 | −68.74 (12) |
C6—O2—C5—C4 | 176.44 (14) | O8—S2—C29—F5 | 171.15 (11) |
C3—C4—C5—N2 | 8.6 (2) | O7—S2—C29—F5 | −64.46 (12) |
C21—C4—C5—N2 | 131.13 (17) | O6—S2—C29—F5 | 52.12 (12) |
C14—C4—C5—N2 | −110.76 (18) | O8—S2—C29—F6 | −69.57 (12) |
C3—C4—C5—O2 | −176.30 (13) | O7—S2—C29—F6 | 54.83 (12) |
C21—C4—C5—O2 | −53.75 (17) | O6—S2—C29—F6 | 171.40 (10) |
C14—C4—C5—O2 | 64.36 (17) | C33—O10—C30—C31 | 2.2 (2) |
C5—O2—C6—C7 | 17.44 (18) | O10—C30—C31—C32 | −25.1 (2) |
C5—N2—C7—C6 | 16.30 (17) | C30—C31—C32—C33 | 37.1 (2) |
Cu1—N2—C7—C6 | −163.67 (11) | C30—O10—C33—C32 | 22.2 (2) |
C5—N2—C7—C11 | −104.09 (15) | C31—C32—C33—O10 | −37.1 (2) |
Cu1—N2—C7—C11 | 75.94 (15) |