Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807013190/ng2237sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807013190/ng2237Isup2.hkl |
CCDC reference: 643072
Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: APEX2; program(s) used to solve structure: SHELXTL (Sheldrick, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Cu(C14H14N2)(C18H15P)2]ClO4 | Z = 2 |
Mr = 897.80 | F(000) = 932 |
Triclinic, P1 | Dx = 1.338 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 11.672 (5) Å | Cell parameters from 8381 reflections |
b = 14.273 (5) Å | θ = 2.2–33.5° |
c = 14.575 (5) Å | µ = 0.67 mm−1 |
α = 85.63 (3)° | T = 100 K |
β = 71.90 (3)° | Prism, colourless |
γ = 74.90 (3)° | 0.60 × 0.55 × 0.40 mm |
V = 2228.2 (14) Å3 |
Bruker APEXII CCD area-detector diffractometer | 10734 independent reflections |
Radiation source: fine-focus sealed tube | 9629 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.017 |
Detector resolution: 0 pixels mm-1 | θmax = 28.0°, θmin = 1.5° |
φ and ω scans | h = −15→15 |
Absorption correction: multi-scan (APEX2; Bruker, 2005) | k = −18→18 |
Tmin = 0.645, Tmax = 0.685 | l = −19→19 |
25140 measured reflections |
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)] = 0.027 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.074 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0368P)2 + 1.0931P] where P = (Fo2 + 2Fc2)/3 |
10734 reflections | (Δ/σ)max = 0.001 |
543 parameters | Δρmax = 0.41 e Å−3 |
0 restraints | Δρmin = −0.32 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 | ||
Cu1 | 0.711822 (14) | 0.760756 (11) | 0.274089 (11) | 0.01508 (5) | |
P1 | 0.60620 (3) | 0.66761 (2) | 0.22888 (2) | 0.01529 (7) | |
P2 | 0.83622 (3) | 0.84792 (2) | 0.17742 (2) | 0.01603 (7) | |
N1 | 0.57361 (10) | 0.84432 (8) | 0.39001 (8) | 0.0160 (2) | |
N2 | 0.77111 (10) | 0.69582 (8) | 0.39073 (8) | 0.0158 (2) | |
C1 | 0.46867 (12) | 0.91287 (9) | 0.38977 (9) | 0.0177 (2) | |
H1A | 0.4577 | 0.9352 | 0.3307 | 0.021* | |
C2 | 0.37580 (12) | 0.95165 (9) | 0.47463 (10) | 0.0195 (3) | |
H2A | 0.3045 | 0.9982 | 0.4716 | 0.023* | |
C3 | 0.39220 (12) | 0.91915 (10) | 0.56394 (10) | 0.0203 (3) | |
H3A | 0.3319 | 0.9437 | 0.6212 | 0.024* | |
C4 | 0.50110 (12) | 0.84884 (9) | 0.56579 (9) | 0.0187 (2) | |
H4A | 0.5149 | 0.8268 | 0.6241 | 0.022* | |
C5 | 0.58865 (12) | 0.81254 (9) | 0.47773 (9) | 0.0162 (2) | |
C6 | 0.70111 (12) | 0.73299 (9) | 0.47403 (9) | 0.0165 (2) | |
H6A | 0.7209 | 0.7104 | 0.5302 | 0.020* | |
C7 | 0.87723 (12) | 0.61372 (9) | 0.38375 (9) | 0.0165 (2) | |
C8 | 0.99116 (12) | 0.62310 (10) | 0.32098 (9) | 0.0194 (2) | |
H8A | 0.9971 | 0.6822 | 0.2908 | 0.023* | |
C9 | 1.09756 (13) | 0.54454 (10) | 0.30255 (10) | 0.0231 (3) | |
C10 | 1.08561 (13) | 0.45506 (10) | 0.34590 (11) | 0.0254 (3) | |
H10A | 1.1540 | 0.4017 | 0.3327 | 0.030* | |
C11 | 0.97194 (14) | 0.44590 (10) | 0.40842 (11) | 0.0247 (3) | |
H11A | 0.9659 | 0.3861 | 0.4370 | 0.030* | |
C12 | 0.86511 (12) | 0.52479 (10) | 0.42990 (10) | 0.0199 (3) | |
C13 | 1.22064 (14) | 0.55764 (13) | 0.23693 (13) | 0.0344 (4) | |
H13A | 1.2802 | 0.4958 | 0.2248 | 0.052* | |
H13B | 1.2498 | 0.6002 | 0.2672 | 0.052* | |
H13C | 1.2103 | 0.5853 | 0.1770 | 0.052* | |
C14 | 0.74269 (14) | 0.51083 (11) | 0.49584 (11) | 0.0263 (3) | |
H14A | 0.6777 | 0.5400 | 0.4676 | 0.039* | |
H14B | 0.7248 | 0.5408 | 0.5572 | 0.039* | |
H14C | 0.7476 | 0.4427 | 0.5048 | 0.039* | |
C15 | 0.44076 (12) | 0.71383 (9) | 0.29564 (9) | 0.0169 (2) | |
C16 | 0.35647 (13) | 0.77442 (10) | 0.25156 (10) | 0.0230 (3) | |
H16A | 0.3828 | 0.7867 | 0.1857 | 0.028* | |
C17 | 0.23359 (14) | 0.81621 (11) | 0.30601 (11) | 0.0289 (3) | |
H17A | 0.1787 | 0.8560 | 0.2764 | 0.035* | |
C18 | 0.19356 (14) | 0.79806 (11) | 0.40512 (11) | 0.0272 (3) | |
H18A | 0.1116 | 0.8247 | 0.4412 | 0.033* | |
C19 | 0.27733 (13) | 0.73950 (10) | 0.45007 (10) | 0.0227 (3) | |
H19A | 0.2509 | 0.7285 | 0.5161 | 0.027* | |
C20 | 0.40023 (13) | 0.69762 (10) | 0.39614 (9) | 0.0196 (3) | |
H20A | 0.4553 | 0.6591 | 0.4264 | 0.024* | |
C21 | 0.64239 (12) | 0.53642 (9) | 0.25768 (9) | 0.0180 (2) | |
C22 | 0.55106 (14) | 0.48405 (10) | 0.28701 (11) | 0.0246 (3) | |
H22A | 0.4680 | 0.5158 | 0.2955 | 0.030* | |
C23 | 0.58445 (15) | 0.38358 (11) | 0.30373 (12) | 0.0302 (3) | |
H23A | 0.5231 | 0.3494 | 0.3228 | 0.036* | |
C24 | 0.70881 (15) | 0.33439 (10) | 0.29207 (11) | 0.0289 (3) | |
H24A | 0.7300 | 0.2680 | 0.3033 | 0.035* | |
C25 | 0.79995 (14) | 0.38543 (11) | 0.26365 (11) | 0.0267 (3) | |
H25A | 0.8827 | 0.3534 | 0.2557 | 0.032* | |
C26 | 0.76714 (13) | 0.48619 (10) | 0.24669 (10) | 0.0212 (3) | |
H26A | 0.8288 | 0.5200 | 0.2279 | 0.025* | |
C27 | 0.60543 (12) | 0.66652 (9) | 0.10240 (9) | 0.0175 (2) | |
C28 | 0.53326 (14) | 0.61696 (11) | 0.07256 (10) | 0.0245 (3) | |
H28A | 0.4856 | 0.5813 | 0.1173 | 0.029* | |
C29 | 0.53217 (15) | 0.62067 (11) | −0.02382 (11) | 0.0272 (3) | |
H29A | 0.4834 | 0.5880 | −0.0422 | 0.033* | |
C30 | 0.60365 (15) | 0.67295 (11) | −0.09173 (10) | 0.0259 (3) | |
H30A | 0.6029 | 0.6756 | −0.1555 | 0.031* | |
C31 | 0.67642 (16) | 0.72138 (12) | −0.06320 (11) | 0.0301 (3) | |
H31A | 0.7253 | 0.7559 | −0.1084 | 0.036* | |
C32 | 0.67659 (14) | 0.71850 (11) | 0.03368 (10) | 0.0250 (3) | |
H32A | 0.7249 | 0.7518 | 0.0519 | 0.030* | |
C33 | 0.75988 (13) | 0.93055 (10) | 0.09792 (10) | 0.0201 (3) | |
C34 | 0.64665 (13) | 0.99803 (11) | 0.14366 (11) | 0.0257 (3) | |
H34A | 0.6173 | 1.0013 | 0.2107 | 0.031* | |
C35 | 0.57809 (15) | 1.06009 (12) | 0.08938 (13) | 0.0334 (3) | |
H35A | 0.5042 | 1.1045 | 0.1201 | 0.040* | |
C36 | 0.62221 (16) | 1.05450 (13) | −0.01220 (13) | 0.0369 (4) | |
H36A | 0.5769 | 1.0950 | −0.0486 | 0.044* | |
C37 | 0.73338 (17) | 0.98857 (13) | −0.05825 (12) | 0.0337 (4) | |
H37A | 0.7618 | 0.9853 | −0.1253 | 0.040* | |
C38 | 0.80337 (15) | 0.92652 (11) | −0.00383 (10) | 0.0262 (3) | |
H38A | 0.8780 | 0.8831 | −0.0351 | 0.031* | |
C39 | 0.98284 (12) | 0.77587 (10) | 0.09585 (9) | 0.0195 (3) | |
C40 | 0.99025 (14) | 0.67924 (11) | 0.07395 (11) | 0.0268 (3) | |
H40A | 0.9219 | 0.6535 | 0.1019 | 0.032* | |
C41 | 1.09815 (15) | 0.62132 (12) | 0.01102 (12) | 0.0334 (3) | |
H41A | 1.1010 | 0.5581 | −0.0029 | 0.040* | |
C42 | 1.20047 (14) | 0.65905 (13) | −0.03019 (11) | 0.0322 (3) | |
H42A | 1.2722 | 0.6216 | −0.0726 | 0.039* | |
C43 | 1.19524 (14) | 0.75403 (13) | −0.00756 (12) | 0.0339 (4) | |
H43A | 1.2646 | 0.7788 | −0.0345 | 0.041* | |
C44 | 1.08736 (14) | 0.81258 (11) | 0.05495 (11) | 0.0282 (3) | |
H44A | 1.0854 | 0.8755 | 0.0691 | 0.034* | |
C45 | 0.88294 (11) | 0.93317 (9) | 0.24006 (9) | 0.0173 (2) | |
C46 | 0.89135 (11) | 0.91171 (9) | 0.33453 (9) | 0.0175 (2) | |
H46A | 0.8744 | 0.8547 | 0.3640 | 0.021* | |
C47 | 0.92527 (12) | 0.97591 (10) | 0.38455 (10) | 0.0199 (3) | |
H47A | 0.9300 | 0.9612 | 0.4467 | 0.024* | |
C48 | 0.95159 (12) | 1.06130 (10) | 0.34070 (10) | 0.0220 (3) | |
H48A | 0.9745 | 1.1034 | 0.3733 | 0.026* | |
C49 | 0.94335 (13) | 1.08349 (10) | 0.24675 (10) | 0.0234 (3) | |
H49A | 0.9611 | 1.1404 | 0.2174 | 0.028* | |
C50 | 0.90844 (13) | 1.02018 (10) | 0.19684 (10) | 0.0210 (3) | |
H50A | 0.9022 | 1.0359 | 0.1352 | 0.025* | |
Cl1 | 0.21664 (3) | 0.16777 (2) | 0.32148 (2) | 0.02112 (7) | |
O1 | 0.12648 (10) | 0.21078 (8) | 0.27040 (8) | 0.0298 (2) | |
O2 | 0.30876 (10) | 0.22421 (8) | 0.30229 (8) | 0.0286 (2) | |
O3 | 0.27742 (14) | 0.06806 (9) | 0.28901 (10) | 0.0442 (3) | |
O4 | 0.15509 (11) | 0.16974 (9) | 0.42511 (8) | 0.0337 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.01480 (8) | 0.01638 (8) | 0.01383 (8) | −0.00490 (6) | −0.00348 (6) | 0.00132 (5) |
P1 | 0.01557 (15) | 0.01600 (15) | 0.01454 (14) | −0.00543 (12) | −0.00402 (12) | 0.00153 (11) |
P2 | 0.01617 (15) | 0.01744 (15) | 0.01443 (15) | −0.00613 (12) | −0.00317 (12) | 0.00098 (11) |
N1 | 0.0159 (5) | 0.0149 (5) | 0.0172 (5) | −0.0050 (4) | −0.0043 (4) | 0.0005 (4) |
N2 | 0.0148 (5) | 0.0152 (5) | 0.0177 (5) | −0.0048 (4) | −0.0049 (4) | 0.0013 (4) |
C1 | 0.0181 (6) | 0.0168 (6) | 0.0186 (6) | −0.0053 (5) | −0.0055 (5) | 0.0018 (5) |
C2 | 0.0159 (6) | 0.0172 (6) | 0.0236 (6) | −0.0031 (5) | −0.0044 (5) | 0.0003 (5) |
C3 | 0.0184 (6) | 0.0204 (6) | 0.0190 (6) | −0.0044 (5) | −0.0012 (5) | −0.0031 (5) |
C4 | 0.0198 (6) | 0.0199 (6) | 0.0160 (6) | −0.0056 (5) | −0.0045 (5) | −0.0001 (5) |
C5 | 0.0169 (6) | 0.0148 (6) | 0.0177 (6) | −0.0055 (5) | −0.0049 (5) | 0.0003 (4) |
C6 | 0.0173 (6) | 0.0165 (6) | 0.0170 (6) | −0.0055 (5) | −0.0065 (5) | 0.0016 (4) |
C7 | 0.0169 (6) | 0.0168 (6) | 0.0162 (6) | −0.0025 (5) | −0.0069 (5) | −0.0010 (4) |
C8 | 0.0190 (6) | 0.0193 (6) | 0.0194 (6) | −0.0050 (5) | −0.0050 (5) | 0.0000 (5) |
C9 | 0.0179 (6) | 0.0261 (7) | 0.0240 (7) | −0.0026 (5) | −0.0057 (5) | −0.0051 (5) |
C10 | 0.0217 (7) | 0.0211 (7) | 0.0323 (8) | 0.0028 (5) | −0.0120 (6) | −0.0053 (6) |
C11 | 0.0281 (7) | 0.0178 (6) | 0.0301 (7) | −0.0034 (5) | −0.0139 (6) | 0.0021 (5) |
C12 | 0.0211 (6) | 0.0197 (6) | 0.0208 (6) | −0.0059 (5) | −0.0087 (5) | 0.0017 (5) |
C13 | 0.0182 (7) | 0.0372 (9) | 0.0399 (9) | −0.0017 (6) | −0.0008 (6) | −0.0043 (7) |
C14 | 0.0259 (7) | 0.0224 (7) | 0.0293 (7) | −0.0087 (6) | −0.0058 (6) | 0.0066 (6) |
C15 | 0.0162 (6) | 0.0156 (6) | 0.0184 (6) | −0.0054 (5) | −0.0035 (5) | −0.0003 (5) |
C16 | 0.0225 (7) | 0.0246 (7) | 0.0195 (6) | −0.0035 (5) | −0.0054 (5) | 0.0034 (5) |
C17 | 0.0222 (7) | 0.0309 (8) | 0.0285 (8) | 0.0021 (6) | −0.0084 (6) | 0.0028 (6) |
C18 | 0.0202 (7) | 0.0278 (7) | 0.0271 (7) | −0.0014 (6) | −0.0010 (6) | −0.0022 (6) |
C19 | 0.0243 (7) | 0.0209 (6) | 0.0196 (6) | −0.0067 (5) | −0.0012 (5) | 0.0000 (5) |
C20 | 0.0215 (6) | 0.0190 (6) | 0.0192 (6) | −0.0064 (5) | −0.0067 (5) | 0.0022 (5) |
C21 | 0.0212 (6) | 0.0172 (6) | 0.0153 (6) | −0.0044 (5) | −0.0056 (5) | 0.0004 (5) |
C22 | 0.0228 (7) | 0.0206 (7) | 0.0282 (7) | −0.0061 (5) | −0.0045 (6) | 0.0035 (5) |
C23 | 0.0339 (8) | 0.0209 (7) | 0.0331 (8) | −0.0107 (6) | −0.0044 (6) | 0.0059 (6) |
C24 | 0.0403 (9) | 0.0172 (6) | 0.0251 (7) | −0.0016 (6) | −0.0096 (6) | 0.0026 (5) |
C25 | 0.0293 (7) | 0.0239 (7) | 0.0253 (7) | 0.0018 (6) | −0.0121 (6) | −0.0036 (5) |
C26 | 0.0219 (6) | 0.0228 (7) | 0.0198 (6) | −0.0044 (5) | −0.0077 (5) | −0.0025 (5) |
C27 | 0.0181 (6) | 0.0172 (6) | 0.0164 (6) | −0.0038 (5) | −0.0047 (5) | 0.0002 (5) |
C28 | 0.0289 (7) | 0.0281 (7) | 0.0203 (7) | −0.0148 (6) | −0.0065 (6) | 0.0013 (5) |
C29 | 0.0346 (8) | 0.0293 (7) | 0.0239 (7) | −0.0137 (6) | −0.0126 (6) | −0.0015 (6) |
C30 | 0.0365 (8) | 0.0247 (7) | 0.0177 (6) | −0.0064 (6) | −0.0111 (6) | 0.0012 (5) |
C31 | 0.0396 (9) | 0.0350 (8) | 0.0198 (7) | −0.0190 (7) | −0.0088 (6) | 0.0086 (6) |
C32 | 0.0295 (7) | 0.0301 (7) | 0.0210 (7) | −0.0162 (6) | −0.0093 (6) | 0.0049 (5) |
C33 | 0.0222 (6) | 0.0218 (6) | 0.0202 (6) | −0.0115 (5) | −0.0083 (5) | 0.0062 (5) |
C34 | 0.0243 (7) | 0.0273 (7) | 0.0257 (7) | −0.0088 (6) | −0.0074 (6) | 0.0073 (6) |
C35 | 0.0262 (7) | 0.0325 (8) | 0.0423 (9) | −0.0091 (6) | −0.0137 (7) | 0.0153 (7) |
C36 | 0.0383 (9) | 0.0414 (9) | 0.0430 (9) | −0.0211 (7) | −0.0259 (8) | 0.0244 (8) |
C37 | 0.0450 (9) | 0.0431 (9) | 0.0242 (7) | −0.0258 (8) | −0.0173 (7) | 0.0145 (7) |
C38 | 0.0311 (7) | 0.0303 (7) | 0.0208 (7) | −0.0155 (6) | −0.0079 (6) | 0.0052 (6) |
C39 | 0.0190 (6) | 0.0234 (6) | 0.0151 (6) | −0.0059 (5) | −0.0030 (5) | −0.0004 (5) |
C40 | 0.0239 (7) | 0.0289 (7) | 0.0259 (7) | −0.0093 (6) | −0.0015 (6) | −0.0064 (6) |
C41 | 0.0307 (8) | 0.0325 (8) | 0.0336 (8) | −0.0060 (6) | −0.0032 (7) | −0.0136 (7) |
C42 | 0.0226 (7) | 0.0432 (9) | 0.0246 (7) | −0.0017 (6) | −0.0013 (6) | −0.0107 (6) |
C43 | 0.0210 (7) | 0.0453 (9) | 0.0312 (8) | −0.0123 (7) | 0.0024 (6) | −0.0042 (7) |
C44 | 0.0242 (7) | 0.0289 (7) | 0.0289 (7) | −0.0108 (6) | −0.0006 (6) | −0.0021 (6) |
C45 | 0.0150 (6) | 0.0176 (6) | 0.0184 (6) | −0.0048 (5) | −0.0031 (5) | −0.0008 (5) |
C46 | 0.0143 (5) | 0.0177 (6) | 0.0185 (6) | −0.0033 (5) | −0.0030 (5) | 0.0008 (5) |
C47 | 0.0142 (6) | 0.0249 (7) | 0.0190 (6) | −0.0027 (5) | −0.0041 (5) | −0.0016 (5) |
C48 | 0.0181 (6) | 0.0244 (7) | 0.0237 (7) | −0.0074 (5) | −0.0035 (5) | −0.0057 (5) |
C49 | 0.0244 (7) | 0.0208 (6) | 0.0248 (7) | −0.0105 (5) | −0.0031 (5) | 0.0003 (5) |
C50 | 0.0228 (6) | 0.0224 (6) | 0.0177 (6) | −0.0088 (5) | −0.0035 (5) | 0.0019 (5) |
Cl1 | 0.02678 (16) | 0.02053 (15) | 0.01807 (14) | −0.00661 (12) | −0.00972 (12) | 0.00308 (11) |
O1 | 0.0301 (5) | 0.0337 (6) | 0.0337 (6) | −0.0140 (5) | −0.0189 (5) | 0.0126 (5) |
O2 | 0.0246 (5) | 0.0407 (6) | 0.0249 (5) | −0.0148 (5) | −0.0100 (4) | 0.0075 (4) |
O3 | 0.0644 (9) | 0.0241 (6) | 0.0446 (7) | 0.0039 (6) | −0.0281 (7) | −0.0063 (5) |
O4 | 0.0410 (6) | 0.0454 (7) | 0.0189 (5) | −0.0232 (5) | −0.0059 (5) | 0.0058 (5) |
Cu1—N1 | 2.1191 (15) | C23—C24 | 1.401 (2) |
Cu1—N2 | 2.0939 (13) | C23—H23A | 0.9300 |
Cu1—P1 | 2.2834 (8) | C24—C25 | 1.385 (2) |
Cu1—P2 | 2.2459 (10) | C24—H24A | 0.9300 |
P1—C15 | 1.8377 (16) | C25—C26 | 1.412 (2) |
P1—C27 | 1.8475 (14) | C25—H25A | 0.9300 |
P1—C21 | 1.8545 (15) | C26—H26A | 0.9300 |
P2—C39 | 1.8453 (16) | C27—C32 | 1.3907 (19) |
P2—C33 | 1.8475 (15) | C27—C28 | 1.4085 (19) |
P2—C45 | 1.8536 (14) | C28—C29 | 1.406 (2) |
N1—C1 | 1.3548 (17) | C28—H28A | 0.9300 |
N1—C5 | 1.3714 (17) | C29—C30 | 1.390 (2) |
N2—C6 | 1.2958 (18) | C29—H29A | 0.9300 |
N2—C7 | 1.4496 (17) | C30—C31 | 1.393 (2) |
C1—C2 | 1.4035 (19) | C30—H30A | 0.9300 |
C1—H1A | 0.9300 | C31—C32 | 1.410 (2) |
C2—C3 | 1.401 (2) | C31—H31A | 0.9300 |
C2—H2A | 0.9300 | C32—H32A | 0.9300 |
C3—C4 | 1.406 (2) | C33—C38 | 1.411 (2) |
C3—H3A | 0.9300 | C33—C34 | 1.416 (2) |
C4—C5 | 1.4038 (19) | C34—C35 | 1.403 (2) |
C4—H4A | 0.9300 | C34—H34A | 0.9300 |
C5—C6 | 1.4846 (18) | C35—C36 | 1.409 (3) |
C6—H6A | 0.9300 | C35—H35A | 0.9300 |
C7—C8 | 1.3933 (19) | C36—C37 | 1.392 (3) |
C7—C12 | 1.4099 (19) | C36—H36A | 0.9300 |
C8—C9 | 1.409 (2) | C37—C38 | 1.414 (2) |
C8—H8A | 0.9300 | C37—H37A | 0.9300 |
C9—C10 | 1.402 (2) | C38—H38A | 0.9300 |
C9—C13 | 1.508 (2) | C39—C44 | 1.397 (2) |
C10—C11 | 1.389 (2) | C39—C40 | 1.414 (2) |
C10—H10A | 0.9300 | C40—C41 | 1.402 (2) |
C11—C12 | 1.414 (2) | C40—H40A | 0.9300 |
C11—H11A | 0.9300 | C41—C42 | 1.385 (2) |
C12—C14 | 1.507 (2) | C41—H41A | 0.9300 |
C13—H13A | 0.9600 | C42—C43 | 1.401 (2) |
C13—H13B | 0.9600 | C42—H42A | 0.9300 |
C13—H13C | 0.9600 | C43—C44 | 1.403 (2) |
C14—H14A | 0.9600 | C43—H43A | 0.9300 |
C14—H14B | 0.9600 | C44—H44A | 0.9300 |
C14—H14C | 0.9600 | C45—C50 | 1.4088 (19) |
C15—C16 | 1.4120 (19) | C45—C46 | 1.4154 (18) |
C15—C20 | 1.4134 (19) | C46—C47 | 1.4135 (19) |
C16—C17 | 1.401 (2) | C46—H46A | 0.9300 |
C16—H16A | 0.9300 | C47—C48 | 1.394 (2) |
C17—C18 | 1.399 (2) | C47—H47A | 0.9300 |
C17—H17A | 0.9300 | C48—C49 | 1.409 (2) |
C18—C19 | 1.405 (2) | C48—H48A | 0.9300 |
C18—H18A | 0.9300 | C49—C50 | 1.410 (2) |
C19—C20 | 1.399 (2) | C49—H49A | 0.9300 |
C19—H19A | 0.9300 | C50—H50A | 0.9300 |
C20—H20A | 0.9300 | Cl1—O2 | 1.4537 (12) |
C21—C22 | 1.4004 (19) | Cl1—O1 | 1.4557 (12) |
C21—C26 | 1.410 (2) | Cl1—O4 | 1.4560 (12) |
C22—C23 | 1.408 (2) | Cl1—O3 | 1.4563 (13) |
C22—H22A | 0.9300 | ||
N2—Cu1—N1 | 79.60 (5) | C21—C22—C23 | 120.25 (14) |
N2—Cu1—P2 | 114.43 (4) | C21—C22—H22A | 119.9 |
N1—Cu1—P2 | 112.36 (4) | C23—C22—H22A | 119.9 |
N2—Cu1—P1 | 109.57 (4) | C24—C23—C22 | 120.88 (14) |
N1—Cu1—P1 | 102.93 (4) | C24—C23—H23A | 119.6 |
P2—Cu1—P1 | 127.13 (3) | C22—C23—H23A | 119.6 |
C15—P1—C27 | 103.13 (7) | C25—C24—C23 | 119.45 (14) |
C15—P1—C21 | 104.79 (7) | C25—C24—H24A | 120.3 |
C27—P1—C21 | 102.24 (7) | C23—C24—H24A | 120.3 |
C15—P1—Cu1 | 106.76 (5) | C24—C25—C26 | 119.97 (14) |
C27—P1—Cu1 | 120.64 (5) | C24—C25—H25A | 120.0 |
C21—P1—Cu1 | 117.44 (5) | C26—C25—H25A | 120.0 |
C39—P2—C33 | 105.29 (7) | C21—C26—C25 | 121.11 (13) |
C39—P2—C45 | 105.34 (7) | C21—C26—H26A | 119.4 |
C33—P2—C45 | 101.76 (6) | C25—C26—H26A | 119.4 |
C39—P2—Cu1 | 115.11 (5) | C32—C27—C28 | 118.19 (12) |
C33—P2—Cu1 | 112.59 (5) | C32—C27—P1 | 119.02 (10) |
C45—P2—Cu1 | 115.39 (5) | C28—C27—P1 | 122.78 (10) |
C1—N1—C5 | 117.75 (11) | C29—C28—C27 | 120.95 (13) |
C1—N1—Cu1 | 129.59 (9) | C29—C28—H28A | 119.5 |
C5—N1—Cu1 | 112.03 (9) | C27—C28—H28A | 119.5 |
C6—N2—C7 | 120.59 (11) | C30—C29—C28 | 120.25 (13) |
C6—N2—Cu1 | 114.20 (9) | C30—C29—H29A | 119.9 |
C7—N2—Cu1 | 125.15 (9) | C28—C29—H29A | 119.9 |
N1—C1—C2 | 122.97 (12) | C29—C30—C31 | 119.26 (13) |
N1—C1—H1A | 118.5 | C29—C30—H30A | 120.4 |
C2—C1—H1A | 118.5 | C31—C30—H30A | 120.4 |
C3—C2—C1 | 118.92 (12) | C30—C31—C32 | 120.51 (14) |
C3—C2—H2A | 120.5 | C30—C31—H31A | 119.7 |
C1—C2—H2A | 120.5 | C32—C31—H31A | 119.7 |
C2—C3—C4 | 119.02 (12) | C27—C32—C31 | 120.83 (13) |
C2—C3—H3A | 120.5 | C27—C32—H32A | 119.6 |
C4—C3—H3A | 120.5 | C31—C32—H32A | 119.6 |
C5—C4—C3 | 118.59 (12) | C38—C33—C34 | 118.89 (13) |
C5—C4—H4A | 120.7 | C38—C33—P2 | 124.25 (12) |
C3—C4—H4A | 120.7 | C34—C33—P2 | 116.75 (11) |
N1—C5—C4 | 122.74 (12) | C35—C34—C33 | 121.01 (15) |
N1—C5—C6 | 115.58 (11) | C35—C34—H34A | 119.5 |
C4—C5—C6 | 121.60 (12) | C33—C34—H34A | 119.5 |
N2—C6—C5 | 118.42 (12) | C34—C35—C36 | 119.39 (16) |
N2—C6—H6A | 120.8 | C34—C35—H35A | 120.3 |
C5—C6—H6A | 120.8 | C36—C35—H35A | 120.3 |
C8—C7—C12 | 120.75 (12) | C37—C36—C35 | 120.30 (15) |
C8—C7—N2 | 116.69 (12) | C37—C36—H36A | 119.9 |
C12—C7—N2 | 122.25 (12) | C35—C36—H36A | 119.9 |
C7—C8—C9 | 121.08 (13) | C36—C37—C38 | 120.50 (15) |
C7—C8—H8A | 119.5 | C36—C37—H37A | 119.8 |
C9—C8—H8A | 119.5 | C38—C37—H37A | 119.8 |
C10—C9—C8 | 118.56 (13) | C33—C38—C37 | 119.91 (15) |
C10—C9—C13 | 121.46 (13) | C33—C38—H38A | 120.0 |
C8—C9—C13 | 119.98 (14) | C37—C38—H38A | 120.0 |
C11—C10—C9 | 120.19 (13) | C44—C39—C40 | 118.43 (13) |
C11—C10—H10A | 119.9 | C44—C39—P2 | 122.79 (11) |
C9—C10—H10A | 119.9 | C40—C39—P2 | 118.78 (11) |
C10—C11—C12 | 121.93 (13) | C41—C40—C39 | 121.56 (14) |
C10—C11—H11A | 119.0 | C41—C40—H40A | 119.2 |
C12—C11—H11A | 119.0 | C39—C40—H40A | 119.2 |
C7—C12—C11 | 117.42 (13) | C42—C41—C40 | 119.43 (15) |
C7—C12—C14 | 122.36 (12) | C42—C41—H41A | 120.3 |
C11—C12—C14 | 120.14 (13) | C40—C41—H41A | 120.3 |
C9—C13—H13A | 109.5 | C41—C42—C43 | 119.58 (14) |
C9—C13—H13B | 109.5 | C41—C42—H42A | 120.2 |
H13A—C13—H13B | 109.5 | C43—C42—H42A | 120.2 |
C9—C13—H13C | 109.5 | C42—C43—C44 | 121.29 (14) |
H13A—C13—H13C | 109.5 | C42—C43—H43A | 119.4 |
H13B—C13—H13C | 109.5 | C44—C43—H43A | 119.4 |
C12—C14—H14A | 109.5 | C39—C44—C43 | 119.68 (14) |
C12—C14—H14B | 109.5 | C39—C44—H44A | 120.2 |
H14A—C14—H14B | 109.5 | C43—C44—H44A | 120.2 |
C12—C14—H14C | 109.5 | C50—C45—C46 | 118.70 (12) |
H14A—C14—H14C | 109.5 | C50—C45—P2 | 121.76 (10) |
H14B—C14—H14C | 109.5 | C46—C45—P2 | 119.53 (10) |
C16—C15—C20 | 119.03 (12) | C47—C46—C45 | 120.80 (12) |
C16—C15—P1 | 121.63 (10) | C47—C46—H46A | 119.6 |
C20—C15—P1 | 118.92 (10) | C45—C46—H46A | 119.6 |
C17—C16—C15 | 120.64 (13) | C48—C47—C46 | 120.01 (13) |
C17—C16—H16A | 119.7 | C48—C47—H47A | 120.0 |
C15—C16—H16A | 119.7 | C46—C47—H47A | 120.0 |
C18—C17—C16 | 119.91 (14) | C47—C48—C49 | 119.69 (13) |
C18—C17—H17A | 120.0 | C47—C48—H48A | 120.2 |
C16—C17—H17A | 120.0 | C49—C48—H48A | 120.2 |
C17—C18—C19 | 119.92 (13) | C48—C49—C50 | 120.56 (13) |
C17—C18—H18A | 120.0 | C48—C49—H49A | 119.7 |
C19—C18—H18A | 120.0 | C50—C49—H49A | 119.7 |
C20—C19—C18 | 120.46 (13) | C45—C50—C49 | 120.23 (13) |
C20—C19—H19A | 119.8 | C45—C50—H50A | 119.9 |
C18—C19—H19A | 119.8 | C49—C50—H50A | 119.9 |
C19—C20—C15 | 120.01 (13) | O2—Cl1—O1 | 109.14 (7) |
C19—C20—H20A | 120.0 | O2—Cl1—O4 | 108.05 (7) |
C15—C20—H20A | 120.0 | O1—Cl1—O4 | 110.22 (8) |
C22—C21—C26 | 118.33 (13) | O2—Cl1—O3 | 109.87 (8) |
C22—C21—P1 | 122.58 (11) | O1—Cl1—O3 | 109.71 (8) |
C26—C21—P1 | 119.05 (10) | O4—Cl1—O3 | 109.83 (8) |
N2—Cu1—P1—C15 | 92.16 (6) | C18—C19—C20—C15 | −0.2 (2) |
N1—Cu1—P1—C15 | 8.76 (5) | C16—C15—C20—C19 | 1.51 (19) |
P2—Cu1—P1—C15 | −122.79 (5) | P1—C15—C20—C19 | 174.22 (10) |
N2—Cu1—P1—C27 | −150.84 (6) | C15—P1—C21—C22 | 24.01 (13) |
N1—Cu1—P1—C27 | 125.77 (6) | C27—P1—C21—C22 | −83.31 (13) |
P2—Cu1—P1—C27 | −5.78 (5) | Cu1—P1—C21—C22 | 142.25 (10) |
N2—Cu1—P1—C21 | −25.03 (6) | C15—P1—C21—C26 | −158.17 (10) |
N1—Cu1—P1—C21 | −108.42 (7) | C27—P1—C21—C26 | 94.51 (11) |
P2—Cu1—P1—C21 | 120.03 (6) | Cu1—P1—C21—C26 | −39.93 (12) |
N2—Cu1—P2—C39 | 75.55 (6) | C26—C21—C22—C23 | −0.7 (2) |
N1—Cu1—P2—C39 | 163.96 (6) | P1—C21—C22—C23 | 177.09 (11) |
P1—Cu1—P2—C39 | −68.10 (6) | C21—C22—C23—C24 | 0.4 (2) |
N2—Cu1—P2—C33 | −163.76 (6) | C22—C23—C24—C25 | 0.0 (2) |
N1—Cu1—P2—C33 | −75.35 (7) | C23—C24—C25—C26 | 0.0 (2) |
P1—Cu1—P2—C33 | 52.59 (6) | C22—C21—C26—C25 | 0.7 (2) |
N2—Cu1—P2—C45 | −47.53 (6) | P1—C21—C26—C25 | −177.21 (10) |
N1—Cu1—P2—C45 | 40.88 (6) | C24—C25—C26—C21 | −0.3 (2) |
P1—Cu1—P2—C45 | 168.82 (5) | C15—P1—C27—C32 | 122.87 (12) |
N2—Cu1—N1—C1 | −173.33 (11) | C21—P1—C27—C32 | −128.54 (12) |
P2—Cu1—N1—C1 | 74.39 (11) | Cu1—P1—C27—C32 | 4.03 (13) |
P1—Cu1—N1—C1 | −65.43 (11) | C15—P1—C27—C28 | −55.58 (13) |
N2—Cu1—N1—C5 | −2.72 (8) | C21—P1—C27—C28 | 53.01 (13) |
P2—Cu1—N1—C5 | −115.01 (8) | Cu1—P1—C27—C28 | −174.42 (10) |
P1—Cu1—N1—C5 | 105.17 (8) | C32—C27—C28—C29 | −0.6 (2) |
N1—Cu1—N2—C6 | 0.49 (9) | P1—C27—C28—C29 | 177.85 (12) |
P2—Cu1—N2—C6 | 110.45 (9) | C27—C28—C29—C30 | 0.6 (2) |
P1—Cu1—N2—C6 | −99.66 (9) | C28—C29—C30—C31 | 0.1 (2) |
N1—Cu1—N2—C7 | 177.96 (10) | C29—C30—C31—C32 | −0.8 (2) |
P2—Cu1—N2—C7 | −72.08 (10) | C28—C27—C32—C31 | 0.0 (2) |
P1—Cu1—N2—C7 | 77.82 (10) | P1—C27—C32—C31 | −178.55 (12) |
C5—N1—C1—C2 | −0.35 (18) | C30—C31—C32—C27 | 0.7 (2) |
Cu1—N1—C1—C2 | 169.81 (9) | C39—P2—C33—C38 | 6.77 (13) |
N1—C1—C2—C3 | 0.68 (19) | C45—P2—C33—C38 | 116.47 (12) |
C1—C2—C3—C4 | 0.05 (19) | Cu1—P2—C33—C38 | −119.40 (11) |
C2—C3—C4—C5 | −1.06 (19) | C39—P2—C33—C34 | −177.00 (10) |
C1—N1—C5—C4 | −0.74 (18) | C45—P2—C33—C34 | −67.30 (12) |
Cu1—N1—C5—C4 | −172.56 (10) | Cu1—P2—C33—C34 | 56.83 (12) |
C1—N1—C5—C6 | 176.22 (11) | C38—C33—C34—C35 | 0.1 (2) |
Cu1—N1—C5—C6 | 4.39 (13) | P2—C33—C34—C35 | −176.37 (12) |
C3—C4—C5—N1 | 1.44 (19) | C33—C34—C35—C36 | 0.5 (2) |
C3—C4—C5—C6 | −175.33 (11) | C34—C35—C36—C37 | −0.6 (2) |
C7—N2—C6—C5 | −175.83 (11) | C35—C36—C37—C38 | 0.0 (2) |
Cu1—N2—C6—C5 | 1.77 (14) | C34—C33—C38—C37 | −0.7 (2) |
N1—C5—C6—N2 | −4.28 (17) | P2—C33—C38—C37 | 175.49 (11) |
C4—C5—C6—N2 | 172.71 (12) | C36—C37—C38—C33 | 0.6 (2) |
C6—N2—C7—C8 | −127.69 (13) | C33—P2—C39—C44 | 77.04 (13) |
Cu1—N2—C7—C8 | 54.99 (14) | C45—P2—C39—C44 | −30.07 (14) |
C6—N2—C7—C12 | 58.68 (17) | Cu1—P2—C39—C44 | −158.36 (11) |
Cu1—N2—C7—C12 | −118.64 (12) | C33—P2—C39—C40 | −103.22 (12) |
C12—C7—C8—C9 | −0.6 (2) | C45—P2—C39—C40 | 149.68 (11) |
N2—C7—C8—C9 | −174.34 (12) | Cu1—P2—C39—C40 | 21.39 (13) |
C7—C8—C9—C10 | 2.4 (2) | C44—C39—C40—C41 | −1.5 (2) |
C7—C8—C9—C13 | −177.94 (13) | P2—C39—C40—C41 | 178.75 (13) |
C8—C9—C10—C11 | −2.4 (2) | C39—C40—C41—C42 | 0.5 (3) |
C13—C9—C10—C11 | 177.98 (14) | C40—C41—C42—C43 | 0.8 (3) |
C9—C10—C11—C12 | 0.6 (2) | C41—C42—C43—C44 | −1.1 (3) |
C8—C7—C12—C11 | −1.20 (19) | C40—C39—C44—C43 | 1.1 (2) |
N2—C7—C12—C11 | 172.17 (12) | P2—C39—C44—C43 | −179.12 (12) |
C8—C7—C12—C14 | −178.07 (13) | C42—C43—C44—C39 | 0.1 (3) |
N2—C7—C12—C14 | −4.7 (2) | C39—P2—C45—C50 | 81.66 (12) |
C10—C11—C12—C7 | 1.2 (2) | C33—P2—C45—C50 | −28.00 (12) |
C10—C11—C12—C14 | 178.16 (13) | Cu1—P2—C45—C50 | −150.22 (10) |
C27—P1—C15—C16 | −26.42 (12) | C39—P2—C45—C46 | −99.47 (11) |
C21—P1—C15—C16 | −133.08 (11) | C33—P2—C45—C46 | 150.88 (10) |
Cu1—P1—C15—C16 | 101.66 (11) | Cu1—P2—C45—C46 | 28.65 (12) |
C27—P1—C15—C20 | 161.07 (10) | C50—C45—C46—C47 | −0.32 (19) |
C21—P1—C15—C20 | 54.41 (11) | P2—C45—C46—C47 | −179.23 (10) |
Cu1—P1—C15—C20 | −70.85 (11) | C45—C46—C47—C48 | −0.36 (19) |
C20—C15—C16—C17 | −1.4 (2) | C46—C47—C48—C49 | 0.4 (2) |
P1—C15—C16—C17 | −173.93 (11) | C47—C48—C49—C50 | 0.2 (2) |
C15—C16—C17—C18 | 0.1 (2) | C46—C45—C50—C49 | 0.91 (19) |
C16—C17—C18—C19 | 1.2 (2) | P2—C45—C50—C49 | 179.79 (10) |
C17—C18—C19—C20 | −1.1 (2) | C48—C49—C50—C45 | −0.8 (2) |