# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2001 # CCDC Number: 440/235 data_4 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H40 Cl Cu N2 O4 P2' _chemical_formula_weight 833.72 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 39.72(4) _cell_length_b 10.198(13) _cell_length_c 24.59(3) _cell_angle_alpha 90.00 _cell_angle_beta 123.777(10) _cell_angle_gamma 90.00 _cell_volume 8280(16) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used all _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.338 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3456 _exptl_absorpt_coefficient_mu 0.714 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Marresearch Image Plate' _diffrn_measurement_method '95 frames at 2^o intervals, counting time 2 min.' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12812 _diffrn_reflns_av_R_equivalents 0.0289 _diffrn_reflns_av_sigmaI/netI 0.0406 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 48 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.16 _diffrn_reflns_theta_max 26.08 _reflns_number_total 7360 _reflns_number_gt 5304 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'XDS (Kabsch, 1991)' _computing_cell_refinement XDS _computing_data_reduction XDS _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'PLATON(Spek,1994)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0979P)^2^+12.1347P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7360 _refine_ls_number_parameters 498 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0907 _refine_ls_R_factor_gt 0.0599 _refine_ls_wR_factor_ref 0.1775 _refine_ls_wR_factor_gt 0.1591 _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_restrained_S_all 1.084 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.143347(13) 0.76977(4) 0.51800(2) 0.03834(17) Uani 1 d . . . P2 P 0.07805(3) 0.72591(9) 0.43523(5) 0.0364(2) Uani 1 d . . . P1 P 0.16686(3) 0.98071(9) 0.53722(5) 0.0375(2) Uani 1 d . . . Cl1 Cl 0.11503(3) 0.69780(12) 0.67125(6) 0.0609(3) Uani 1 d . . . O11 O 0.14962(12) 0.7758(4) 0.7132(2) 0.0820(11) Uani 1 d . . . O12 O 0.12411(15) 0.5630(4) 0.6753(3) 0.1086(15) Uani 1 d . . . O13 O 0.09128(18) 0.6979(7) 0.7011(3) 0.139(2) Uani 1 d . . . O14 O 0.0924(3) 0.7425(6) 0.6116(3) 0.229(5) Uani 1 d . . . C21 C 0.14431(13) 1.0663(4) 0.4592(2) 0.0473(10) Uani 1 d . . . C22 C 0.10801(14) 1.1352(5) 0.4335(2) 0.0607(12) Uani 1 d . . . H22 H 0.0970 1.1448 0.4582 0.073 Uiso 1 calc R . . C23 C 0.0883(2) 1.1896(6) 0.3709(3) 0.095(2) Uani 1 d . . . H23 H 0.0641 1.2352 0.3538 0.115 Uiso 1 calc R . . C24 C 0.1050(3) 1.1752(8) 0.3344(3) 0.106(3) Uani 1 d . . . H24 H 0.0918 1.2109 0.2926 0.127 Uiso 1 calc R . . C25 C 0.1405(2) 1.1094(6) 0.3592(3) 0.087(2) Uani 1 d . . . H25 H 0.1517 1.1018 0.3346 0.105 Uiso 1 calc R . . C26 C 0.16025(17) 1.0533(5) 0.4215(2) 0.0663(13) Uani 1 d . . . H26 H 0.1842 1.0071 0.4378 0.080 Uiso 1 calc R . . C11 C 0.22140(11) 1.0098(4) 0.57913(19) 0.0400(9) Uani 1 d . . . C12 C 0.23741(13) 1.1222(4) 0.5690(2) 0.0509(11) Uani 1 d . . . H12 H 0.2202 1.1821 0.5369 0.061 Uiso 1 calc R . . C13 C 0.27870(14) 1.1450(5) 0.6065(3) 0.0595(13) Uani 1 d . . . H13 H 0.2890 1.2200 0.5994 0.071 Uiso 1 calc R . . C14 C 0.30459(14) 1.0574(6) 0.6542(3) 0.0665(14) Uani 1 d . . . H14 H 0.3323 1.0739 0.6795 0.080 Uiso 1 calc R . . C15 C 0.28948(14) 0.9445(5) 0.6648(2) 0.0639(13) Uani 1 d . . . H15 H 0.3069 0.8853 0.6971 0.077 Uiso 1 calc R . . C16 C 0.24806(13) 0.9209(4) 0.6266(2) 0.0500(10) Uani 1 d . . . H16 H 0.2380 0.8442 0.6330 0.060 Uiso 1 calc R . . C31 C 0.15358(11) 1.0808(4) 0.58463(18) 0.0384(8) Uani 1 d . . . C32 C 0.16845(14) 1.2081(4) 0.6054(2) 0.0511(11) Uani 1 d . . . H32 H 0.1856 1.2445 0.5950 0.061 Uiso 1 calc R . . C33 C 0.15808(17) 1.2793(5) 0.6408(3) 0.0654(13) Uani 1 d . . . H33 H 0.1676 1.3646 0.6532 0.079 Uiso 1 calc R . . C34 C 0.13375(19) 1.2262(6) 0.6582(3) 0.0740(15) Uani 1 d . . . H34 H 0.1269 1.2755 0.6825 0.089 Uiso 1 calc R . . C35 C 0.11923(17) 1.1000(6) 0.6398(3) 0.0730(15) Uani 1 d . . . H35 H 0.1028 1.0641 0.6520 0.088 Uiso 1 calc R . . C36 C 0.12914(13) 1.0274(4) 0.6033(2) 0.0535(11) Uani 1 d . . . H36 H 0.1194 0.9422 0.5910 0.064 Uiso 1 calc R . . C51 C 0.05274(12) 0.5906(4) 0.44602(19) 0.0426(9) Uani 1 d . . . C52 C 0.01055(15) 0.5780(5) 0.4055(3) 0.0713(15) Uani 1 d . . . H52 H -0.0047 0.6411 0.3738 0.086 Uiso 1 calc R . . C53 C -0.00848(17) 0.4724(6) 0.4125(3) 0.0851(18) Uani 1 d . . . H53 H -0.0365 0.4639 0.3849 0.102 Uiso 1 calc R . . C54 C 0.0137(2) 0.3801(6) 0.4598(3) 0.0850(18) Uani 1 d . . . H54 H 0.0007 0.3094 0.4644 0.102 Uiso 1 calc R . . C55 C 0.05503(18) 0.3916(6) 0.5004(3) 0.0809(17) Uani 1 d . . . H55 H 0.0700 0.3288 0.5325 0.097 Uiso 1 calc R . . C56 C 0.07471(14) 0.4986(5) 0.4934(2) 0.0591(12) Uani 1 d . . . H56 H 0.1027 0.5067 0.5211 0.071 Uiso 1 calc R . . C61 C 0.04082(11) 0.8575(4) 0.40559(19) 0.0427(9) Uani 1 d . . . C62 C 0.03506(16) 0.9195(5) 0.4493(3) 0.0644(13) Uani 1 d . . . H62 H 0.0502 0.8937 0.4929 0.077 Uiso 1 calc R . . C63 C 0.0069(2) 1.0201(6) 0.4294(3) 0.093(2) Uani 1 d . . . H63 H 0.0036 1.0621 0.4597 0.112 Uiso 1 calc R . . C64 C -0.0162(2) 1.0577(6) 0.3642(4) 0.094(2) Uani 1 d . . . H64 H -0.0352 1.1247 0.3505 0.113 Uiso 1 calc R . . C66 C 0.01754(15) 0.8977(5) 0.3406(2) 0.0683(14) Uani 1 d . . . H66 H 0.0212 0.8582 0.3101 0.082 Uiso 1 calc R . . C65 C -0.01109(18) 0.9966(6) 0.3209(3) 0.0883(19) Uani 1 d . . . H65 H -0.0269 1.0208 0.2771 0.106 Uiso 1 calc R . . C41 C 0.07843(11) 0.6824(4) 0.36315(19) 0.0413(9) Uani 1 d . . . C42 C 0.09864(16) 0.7646(5) 0.3457(3) 0.0646(13) Uani 1 d . . . H42 H 0.1101 0.8416 0.3692 0.077 Uiso 1 calc R . . C43 C 0.10230(18) 0.7353(6) 0.2939(3) 0.0763(16) Uani 1 d . . . H43 H 0.1154 0.7929 0.2822 0.092 Uiso 1 calc R . . C44 C 0.08635(17) 0.6207(6) 0.2604(3) 0.0754(16) Uani 1 d . . . H44 H 0.0892 0.5991 0.2265 0.090 Uiso 1 calc R . . C45 C 0.06624(17) 0.5378(5) 0.2765(2) 0.0701(15) Uani 1 d . . . H45 H 0.0554 0.4603 0.2532 0.084 Uiso 1 calc R . . C46 C 0.06182(15) 0.5677(5) 0.3272(2) 0.0586(12) Uani 1 d . . . H46 H 0.0477 0.5109 0.3372 0.070 Uiso 1 calc R . . N1 N 0.18386(9) 0.6246(3) 0.55737(16) 0.0358(7) Uani 1 d . . . C2 C 0.19745(11) 0.5476(4) 0.52093(19) 0.0389(9) Uani 1 d . . . N3 N 0.23241(10) 0.4687(3) 0.56950(17) 0.0466(8) Uani 1 d . . . C4 C 0.23803(11) 0.4949(4) 0.62514(19) 0.0394(9) Uani 1 d . . . C5 C 0.26894(14) 0.4453(5) 0.6896(2) 0.0639(13) Uani 1 d . . . H5 H 0.2874 0.3820 0.6950 0.077 Uiso 1 calc R . . C6 C 0.26975(16) 0.4939(5) 0.7403(2) 0.0694(14) Uani 1 d . . . H6 H 0.2898 0.4647 0.7820 0.083 Uiso 1 calc R . . C7 C 0.24125(16) 0.5895(5) 0.7341(2) 0.0636(13) Uani 1 d . . . H7 H 0.2437 0.6192 0.7719 0.076 Uiso 1 calc R . . C8 C 0.21078(14) 0.6386(4) 0.6752(2) 0.0501(10) Uani 1 d . . . H8 H 0.1923 0.6995 0.6721 0.060 Uiso 1 calc R . . C9 C 0.20870(11) 0.5918(3) 0.61885(19) 0.0373(8) Uani 1 d . . . C200 C 0.16377(13) 0.4564(4) 0.4721(2) 0.0527(11) Uani 1 d . . . H20A H 0.1412 0.5074 0.4392 0.063 Uiso 1 calc R . . H20B H 0.1554 0.4022 0.4944 0.063 Uiso 1 calc R . . H20C H 0.1735 0.4019 0.4518 0.063 Uiso 1 calc R . . C201 C 0.21045(15) 0.6434(5) 0.4886(2) 0.0599(12) Uani 1 d . . . H20D H 0.1873 0.6923 0.4556 0.072 Uiso 1 calc R . . H20E H 0.2219 0.5959 0.4689 0.072 Uiso 1 calc R . . H20F H 0.2303 0.7026 0.5210 0.072 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0339(3) 0.0284(3) 0.0421(3) -0.00141(19) 0.0145(2) -0.00046(17) P2 0.0337(5) 0.0328(5) 0.0344(5) -0.0019(4) 0.0138(4) -0.0024(4) P1 0.0380(5) 0.0253(5) 0.0424(6) -0.0014(4) 0.0180(5) -0.0029(4) Cl1 0.0442(6) 0.0504(7) 0.0707(8) -0.0088(5) 0.0210(6) -0.0066(5) O11 0.068(2) 0.077(3) 0.087(3) -0.027(2) 0.034(2) -0.0305(19) O12 0.117(4) 0.054(3) 0.136(4) -0.020(2) 0.059(3) -0.007(2) O13 0.114(4) 0.163(5) 0.180(6) -0.040(5) 0.107(4) -0.017(4) O14 0.340(11) 0.119(5) 0.060(3) 0.017(3) 0.007(5) -0.131(6) C21 0.053(2) 0.030(2) 0.046(2) -0.0026(17) 0.020(2) -0.0150(17) C22 0.054(3) 0.047(3) 0.054(3) 0.010(2) 0.014(2) -0.003(2) C23 0.083(4) 0.070(4) 0.072(4) 0.031(3) 0.005(4) -0.005(3) C24 0.114(6) 0.097(5) 0.054(4) 0.013(4) 0.015(4) -0.048(5) C25 0.117(5) 0.085(4) 0.063(4) -0.019(3) 0.051(4) -0.055(4) C26 0.077(3) 0.063(3) 0.057(3) -0.005(2) 0.036(3) -0.025(3) C11 0.038(2) 0.036(2) 0.041(2) -0.0069(16) 0.0183(18) -0.0031(15) C12 0.047(2) 0.037(2) 0.067(3) -0.0106(19) 0.031(2) -0.0083(17) C13 0.050(3) 0.053(3) 0.082(4) -0.026(3) 0.041(3) -0.020(2) C14 0.038(2) 0.086(4) 0.072(3) -0.034(3) 0.029(3) -0.019(2) C15 0.047(3) 0.079(4) 0.047(3) -0.003(2) 0.015(2) 0.007(2) C16 0.048(2) 0.048(2) 0.045(3) -0.0040(19) 0.020(2) -0.0013(19) C31 0.040(2) 0.029(2) 0.039(2) 0.0029(15) 0.0179(18) 0.0000(15) C32 0.053(3) 0.037(2) 0.067(3) -0.006(2) 0.036(2) -0.0046(18) C33 0.078(3) 0.045(3) 0.082(4) -0.016(2) 0.049(3) -0.004(2) C34 0.084(4) 0.077(4) 0.070(4) -0.012(3) 0.048(3) 0.004(3) C35 0.078(4) 0.087(4) 0.083(4) -0.004(3) 0.062(3) -0.007(3) C36 0.056(3) 0.047(3) 0.061(3) 0.002(2) 0.036(2) -0.009(2) C51 0.044(2) 0.039(2) 0.039(2) -0.0007(17) 0.0190(19) -0.0066(16) C52 0.050(3) 0.076(4) 0.059(3) 0.014(3) 0.013(2) -0.016(2) C53 0.060(3) 0.084(4) 0.081(4) 0.001(3) 0.020(3) -0.036(3) C54 0.096(5) 0.067(4) 0.092(4) 0.002(3) 0.052(4) -0.032(3) C55 0.080(4) 0.068(4) 0.092(4) 0.032(3) 0.047(4) 0.001(3) C56 0.045(2) 0.059(3) 0.066(3) 0.014(2) 0.026(2) 0.000(2) C61 0.037(2) 0.041(2) 0.042(2) -0.0031(17) 0.0166(18) -0.0009(16) C62 0.076(3) 0.061(3) 0.058(3) 0.003(2) 0.038(3) 0.017(2) C63 0.115(5) 0.091(5) 0.096(5) 0.009(4) 0.073(4) 0.045(4) C64 0.094(4) 0.079(4) 0.110(5) 0.019(4) 0.056(4) 0.048(4) C66 0.066(3) 0.073(4) 0.050(3) 0.007(2) 0.023(3) 0.029(3) C65 0.082(4) 0.092(5) 0.065(4) 0.020(3) 0.025(3) 0.044(3) C41 0.035(2) 0.040(2) 0.037(2) -0.0035(16) 0.0123(17) 0.0027(16) C42 0.070(3) 0.065(3) 0.067(3) -0.017(2) 0.044(3) -0.020(2) C43 0.081(4) 0.098(4) 0.063(3) -0.020(3) 0.048(3) -0.024(3) C44 0.077(4) 0.099(5) 0.056(3) -0.011(3) 0.041(3) 0.008(3) C45 0.090(4) 0.056(3) 0.049(3) -0.020(2) 0.029(3) 0.006(3) C46 0.071(3) 0.047(3) 0.054(3) -0.008(2) 0.032(3) -0.009(2) N1 0.0355(16) 0.0263(16) 0.047(2) 0.0019(13) 0.0242(15) 0.0002(12) C2 0.042(2) 0.034(2) 0.040(2) -0.0020(16) 0.0225(18) 0.0056(15) N3 0.0422(18) 0.041(2) 0.054(2) -0.0057(16) 0.0255(17) 0.0056(14) C4 0.0355(19) 0.034(2) 0.043(2) 0.0006(16) 0.0177(18) 0.0032(15) C5 0.052(3) 0.058(3) 0.059(3) 0.006(2) 0.017(2) 0.015(2) C6 0.074(3) 0.062(3) 0.040(3) 0.008(2) 0.011(3) 0.006(3) C7 0.086(4) 0.059(3) 0.049(3) -0.001(2) 0.039(3) -0.009(3) C8 0.063(3) 0.043(2) 0.056(3) -0.001(2) 0.040(2) -0.006(2) C9 0.040(2) 0.0266(19) 0.045(2) 0.0020(16) 0.0227(19) -0.0044(14) C200 0.053(2) 0.040(2) 0.054(3) -0.0058(19) 0.022(2) 0.0008(19) C201 0.073(3) 0.055(3) 0.063(3) -0.007(2) 0.045(3) -0.010(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 N1 1.997(3) . ? Cu1 P2 2.280(2) . ? Cu1 P1 2.287(3) . ? P2 C51 1.811(4) . ? P2 C61 1.823(4) . ? P2 C41 1.835(4) . ? P1 C21 1.827(5) . ? P1 C11 1.833(4) . ? P1 C31 1.834(4) . ? Cl1 O14 1.305(5) . ? Cl1 O12 1.411(5) . ? Cl1 O11 1.417(4) . ? Cl1 O13 1.483(5) . ? C21 C26 1.389(7) . ? C21 C22 1.400(7) . ? C22 C23 1.396(8) . ? C23 C24 1.391(11) . ? C24 C25 1.362(11) . ? C25 C26 1.398(8) . ? C11 C16 1.391(6) . ? C11 C12 1.398(6) . ? C12 C13 1.383(6) . ? C13 C14 1.375(7) . ? C14 C15 1.388(7) . ? C15 C16 1.389(6) . ? C31 C36 1.394(5) . ? C31 C32 1.400(6) . ? C32 C33 1.360(6) . ? C33 C34 1.367(8) . ? C34 C35 1.380(8) . ? C35 C36 1.380(7) . ? C51 C56 1.368(6) . ? C51 C52 1.400(6) . ? C52 C53 1.380(7) . ? C53 C54 1.370(8) . ? C54 C55 1.373(8) . ? C55 C56 1.407(7) . ? C61 C62 1.370(6) . ? C61 C66 1.390(6) . ? C62 C63 1.391(7) . ? C63 C64 1.387(9) . ? C64 C65 1.343(8) . ? C66 C65 1.390(7) . ? C41 C42 1.384(6) . ? C41 C46 1.391(6) . ? C42 C43 1.393(7) . ? C43 C44 1.365(8) . ? C44 C45 1.364(8) . ? C45 C46 1.386(7) . ? N1 C9 1.308(5) . ? N1 C2 1.499(5) . ? C2 N3 1.469(5) . ? C2 C201 1.519(6) . ? C2 C200 1.520(6) . ? N3 C4 1.286(5) . ? C4 C5 1.453(6) . ? C4 C9 1.469(5) . ? C5 C6 1.326(7) . ? C6 C7 1.436(7) . ? C7 C8 1.364(7) . ? C8 C9 1.425(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Cu1 P2 119.83(11) . . ? N1 Cu1 P1 118.09(12) . . ? P2 Cu1 P1 120.00(4) . . ? C51 P2 C61 103.1(2) . . ? C51 P2 C41 105.10(19) . . ? C61 P2 C41 103.45(18) . . ? C51 P2 Cu1 117.85(15) . . ? C61 P2 Cu1 118.67(15) . . ? C41 P2 Cu1 107.07(15) . . ? C21 P1 C11 104.44(19) . . ? C21 P1 C31 104.8(2) . . ? C11 P1 C31 102.71(18) . . ? C21 P1 Cu1 109.08(14) . . ? C11 P1 Cu1 119.19(13) . . ? C31 P1 Cu1 115.21(14) . . ? O14 Cl1 O12 114.2(4) . . ? O14 Cl1 O11 113.9(3) . . ? O12 Cl1 O11 112.9(3) . . ? O14 Cl1 O13 109.1(6) . . ? O12 Cl1 O13 100.0(4) . . ? O11 Cl1 O13 105.4(3) . . ? C26 C21 C22 119.0(4) . . ? C26 C21 P1 121.1(4) . . ? C22 C21 P1 119.6(3) . . ? C23 C22 C21 120.1(6) . . ? C24 C23 C22 119.6(7) . . ? C25 C24 C23 120.7(6) . . ? C24 C25 C26 120.1(6) . . ? C21 C26 C25 120.5(6) . . ? C16 C11 C12 118.3(4) . . ? C16 C11 P1 118.5(3) . . ? C12 C11 P1 123.0(3) . . ? C13 C12 C11 120.5(4) . . ? C14 C13 C12 120.5(4) . . ? C13 C14 C15 120.1(4) . . ? C14 C15 C16 119.4(5) . . ? C15 C16 C11 121.2(4) . . ? C36 C31 C32 118.1(4) . . ? C36 C31 P1 119.4(3) . . ? C32 C31 P1 122.5(3) . . ? C33 C32 C31 120.8(4) . . ? C32 C33 C34 120.4(5) . . ? C33 C34 C35 120.4(5) . . ? C36 C35 C34 119.7(5) . . ? C35 C36 C31 120.5(4) . . ? C56 C51 C52 119.1(4) . . ? C56 C51 P2 120.3(3) . . ? C52 C51 P2 120.6(3) . . ? C53 C52 C51 120.3(5) . . ? C54 C53 C52 120.3(5) . . ? C53 C54 C55 120.2(5) . . ? C54 C55 C56 119.9(5) . . ? C51 C56 C55 120.1(4) . . ? C62 C61 C66 118.1(4) . . ? C62 C61 P2 118.5(3) . . ? C66 C61 P2 123.4(3) . . ? C61 C62 C63 121.1(5) . . ? C64 C63 C62 119.8(5) . . ? C65 C64 C63 119.5(5) . . ? C65 C66 C61 120.5(5) . . ? C64 C65 C66 121.0(5) . . ? C42 C41 C46 117.6(4) . . ? C42 C41 P2 118.1(3) . . ? C46 C41 P2 124.2(3) . . ? C41 C42 C43 121.8(5) . . ? C44 C43 C42 119.0(5) . . ? C45 C44 C43 120.5(5) . . ? C44 C45 C46 120.8(5) . . ? C45 C46 C41 120.3(5) . . ? C9 N1 C2 105.4(3) . . ? C9 N1 Cu1 129.5(3) . . ? C2 N1 Cu1 124.0(2) . . ? N3 C2 N1 107.0(3) . . ? N3 C2 C201 109.5(3) . . ? N1 C2 C201 108.4(3) . . ? N3 C2 C200 109.0(3) . . ? N1 C2 C200 110.0(3) . . ? C201 C2 C200 112.7(4) . . ? C4 N3 C2 106.1(3) . . ? N3 C4 C5 129.0(4) . . ? N3 C4 C9 111.7(3) . . ? C5 C4 C9 119.3(4) . . ? C6 C5 C4 117.4(4) . . ? C5 C6 C7 123.2(5) . . ? C8 C7 C6 123.0(5) . . ? C7 C8 C9 116.5(4) . . ? N1 C9 C8 129.6(4) . . ? N1 C9 C4 109.7(3) . . ? C8 C9 C4 120.6(4) . . ? _refine_diff_density_max 1.055 _refine_diff_density_min -0.760 _refine_diff_density_rms 0.072 _publ_section_references ; Kabsch, W. (1988), J.Appl.Cryst 21 916-932. Sheldrick, G.M. (1990) SHELX86, Acta Cryst. A46 467-480. Sheldrick, G.M. (1993) SHELXL program for crystallography refinement. University of Gottingen, Germany. Spek, A.L., (1994) PLATON-94 program, Utrecht University, The Netherlands Walker, N. and Stuart, D., Acta Crystl 1983 A39 158. ;