data_cxl _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C45.50 H38 B Cl Cu F4 N3 O P2' _chemical_formula_sum 'C45.50 H38 B Cl Cu F4 N3 O P2' _chemical_formula_weight 890.53 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' 'B' 'B' 0.0013 0.0007 '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' 'F' 'F' 0.0171 0.0103 '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' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.8109(14) _cell_length_b 13.494(2) _cell_length_c 18.885(2) _cell_angle_alpha 100.677(4) _cell_angle_beta 94.954(6) _cell_angle_gamma 107.203(5) _cell_volume 2320.3(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4605 _cell_measurement_theta_min 3.0251 _cell_measurement_theta_max 27.4817 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.275 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 914 _exptl_absorpt_coefficient_mu 0.649 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.8866 _exptl_absorpt_correction_T_max 0.9320 _exptl_absorpt_process_details ? _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_type Mercury70 _diffrn_measurement_method 'CCD_Profile_fitting' _diffrn_detector_area_resol_mean 14.6306 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24280 _diffrn_reflns_av_R_equivalents 0.0293 _diffrn_reflns_av_sigmaI/netI 0.0455 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.88 _diffrn_reflns_theta_max 27.49 _reflns_number_total 10534 _reflns_number_gt 7565 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1313P)^2^+1.0981P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10534 _refine_ls_number_parameters 541 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0957 _refine_ls_R_factor_gt 0.0709 _refine_ls_wR_factor_ref 0.2315 _refine_ls_wR_factor_gt 0.2025 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_restrained_S_all 1.066 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu Cu 0.64283(4) 0.64469(3) 0.30625(2) 0.04637(17) Uani 1 1 d . . . P1 P 0.88436(10) 0.68163(8) 0.34082(5) 0.0476(2) Uani 1 1 d . . . P2 P 0.56979(10) 0.58718(8) 0.18534(5) 0.0476(2) Uani 1 1 d . . . N1 N 0.5094(3) 0.5767(2) 0.37677(17) 0.0492(7) Uani 1 1 d . . . N2 N 0.5184(4) 0.7516(3) 0.41539(19) 0.0611(8) Uani 1 1 d . . . N3 N 0.5911(3) 0.7750(2) 0.35953(18) 0.0526(7) Uani 1 1 d . . . C1 C 0.7077(6) 0.9347(4) 0.3146(3) 0.0866(16) Uani 1 1 d . . . H1A H 0.7264 0.8834 0.2775 0.130 Uiso 1 1 calc R . . H1B H 0.7975 0.9847 0.3404 0.130 Uiso 1 1 calc R . . H1C H 0.6519 0.9716 0.2924 0.130 Uiso 1 1 calc R . . C2 C 0.6259(5) 0.8794(3) 0.3664(3) 0.0679(11) Uani 1 1 d . . . C3 C 0.5767(9) 0.9231(5) 0.4283(4) 0.110(2) Uani 1 1 d . . . H3A H 0.5866 0.9945 0.4452 0.132 Uiso 1 1 calc R . . C4 C 0.5125(8) 0.8423(5) 0.4590(3) 0.102(2) Uani 1 1 d . . . H4A H 0.4718 0.8474 0.5017 0.122 Uiso 1 1 calc R . . C5 C 0.4650(4) 0.6454(3) 0.4219(2) 0.0530(9) Uani 1 1 d . . . C6 C 0.3694(5) 0.6171(4) 0.4699(3) 0.0697(12) Uani 1 1 d . . . H6A H 0.3423 0.6677 0.5008 0.084 Uiso 1 1 calc R . . C7 C 0.3167(5) 0.5110(5) 0.4697(3) 0.0832(15) Uani 1 1 d . . . H7A H 0.2523 0.4886 0.5013 0.100 Uiso 1 1 calc R . . C8 C 0.3575(5) 0.4373(5) 0.4235(3) 0.0807(14) Uani 1 1 d . . . H8A H 0.3203 0.3651 0.4228 0.097 Uiso 1 1 calc R . . C9 C 0.4552(5) 0.4729(3) 0.3782(3) 0.0630(10) Uani 1 1 d . . . H9A H 0.4848 0.4235 0.3474 0.076 Uiso 1 1 calc R . . C10 C 0.9396(4) 0.7152(3) 0.4397(2) 0.0570(9) Uani 1 1 d . . . C11 C 1.0187(5) 0.6635(4) 0.4746(2) 0.0700(12) Uani 1 1 d . . . H11A H 1.0469 0.6097 0.4480 0.084 Uiso 1 1 calc R . . C12 C 1.0548(6) 0.6935(5) 0.5497(3) 0.0894(16) Uani 1 1 d . . . H12A H 1.1098 0.6603 0.5733 0.107 Uiso 1 1 calc R . . C13 C 1.0120(7) 0.7700(5) 0.5898(3) 0.0933(18) Uani 1 1 d . . . H13A H 1.0382 0.7890 0.6402 0.112 Uiso 1 1 calc R . . C14 C 0.9309(7) 0.8189(5) 0.5564(3) 0.0945(17) Uani 1 1 d . . . H14A H 0.9003 0.8706 0.5840 0.113 Uiso 1 1 calc R . . C15 C 0.8941(6) 0.7918(4) 0.4820(3) 0.0790(13) Uani 1 1 d . . . H15A H 0.8380 0.8252 0.4595 0.095 Uiso 1 1 calc R . . C16 C 0.9637(4) 0.5787(3) 0.30796(19) 0.0479(8) Uani 1 1 d . . . C17 C 1.1065(4) 0.5997(4) 0.2980(2) 0.0606(10) Uani 1 1 d . . . H17A H 1.1673 0.6697 0.3083 0.073 Uiso 1 1 calc R . . C18 C 1.1598(5) 0.5185(4) 0.2732(3) 0.0703(12) Uani 1 1 d . . . H18A H 1.2556 0.5341 0.2657 0.084 Uiso 1 1 calc R . . C19 C 1.0741(6) 0.4164(5) 0.2596(3) 0.0809(14) Uani 1 1 d . . . H19A H 1.1117 0.3617 0.2442 0.097 Uiso 1 1 calc R . . C20 C 0.9301(6) 0.3929(4) 0.2686(3) 0.0836(15) Uani 1 1 d . . . H20A H 0.8704 0.3226 0.2581 0.100 Uiso 1 1 calc R . . C21 C 0.8755(5) 0.4745(3) 0.2933(3) 0.0631(10) Uani 1 1 d . . . H21A H 0.7792 0.4589 0.3001 0.076 Uiso 1 1 calc R . . C22 C 0.9994(4) 0.7978(3) 0.3132(2) 0.0569(9) Uani 1 1 d . . . C23 C 1.1224(5) 0.8720(4) 0.3583(3) 0.0724(12) Uani 1 1 d . . . H23A H 1.1485 0.8616 0.4043 0.087 Uiso 1 1 calc R . . C24 C 1.2049(6) 0.9589(4) 0.3367(4) 0.0862(16) Uani 1 1 d . . . H24A H 1.2851 1.0070 0.3679 0.103 Uiso 1 1 calc R . . C25 C 1.1693(6) 0.9749(4) 0.2693(4) 0.0909(17) Uani 1 1 d . . . H25A H 1.2264 1.0334 0.2543 0.109 Uiso 1 1 calc R . . C26 C 1.0475(6) 0.9038(4) 0.2225(3) 0.0794(14) Uani 1 1 d . . . H26A H 1.0211 0.9154 0.1770 0.095 Uiso 1 1 calc R . . C27 C 0.9671(4) 0.8159(3) 0.2454(2) 0.0582(10) Uani 1 1 d . . . C28 C 0.7204(4) 0.5705(3) 0.13975(19) 0.0513(8) Uani 1 1 d . . . C29 C 0.8507(4) 0.6538(3) 0.1573(2) 0.0535(9) Uani 1 1 d . . . C30 C 0.9745(5) 0.6418(5) 0.1337(2) 0.0710(12) Uani 1 1 d . . . H30A H 1.0603 0.6983 0.1458 0.085 Uiso 1 1 calc R . . C31 C 0.9709(6) 0.5466(5) 0.0927(3) 0.0822(16) Uani 1 1 d . . . H31A H 1.0554 0.5382 0.0776 0.099 Uiso 1 1 calc R . . C32 C 0.8456(6) 0.4629(5) 0.0731(3) 0.0836(15) Uani 1 1 d . . . H32A H 0.8449 0.3989 0.0442 0.100 Uiso 1 1 calc R . . C33 C 0.7191(5) 0.4740(4) 0.0965(2) 0.0653(11) Uani 1 1 d . . . H33A H 0.6337 0.4172 0.0833 0.078 Uiso 1 1 calc R . . C34 C 0.5089(4) 0.6806(3) 0.1431(2) 0.0539(9) Uani 1 1 d . . . C35 C 0.5430(6) 0.7007(4) 0.0765(3) 0.0727(12) Uani 1 1 d . . . H35A H 0.5980 0.6649 0.0513 0.087 Uiso 1 1 calc R . . C36 C 0.4961(7) 0.7733(5) 0.0474(3) 0.0967(18) Uani 1 1 d . . . H36A H 0.5194 0.7863 0.0025 0.116 Uiso 1 1 calc R . . C37 C 0.4149(7) 0.8269(5) 0.0846(4) 0.105(2) Uani 1 1 d . . . H37A H 0.3842 0.8764 0.0651 0.126 Uiso 1 1 calc R . . C38 C 0.3790(6) 0.8067(5) 0.1513(4) 0.0947(18) Uani 1 1 d . . . H38A H 0.3236 0.8424 0.1763 0.114 Uiso 1 1 calc R . . C39 C 0.4256(5) 0.7336(4) 0.1807(3) 0.0740(12) Uani 1 1 d . . . H39A H 0.4014 0.7199 0.2253 0.089 Uiso 1 1 calc R . . C40 C 0.4279(4) 0.4604(3) 0.1487(2) 0.0562(9) Uani 1 1 d . . . C41 C 0.4324(6) 0.3748(4) 0.1798(3) 0.0761(13) Uani 1 1 d . . . H41A H 0.5052 0.3833 0.2176 0.091 Uiso 1 1 calc R . . C42 C 0.3258(8) 0.2762(4) 0.1533(4) 0.1011(19) Uani 1 1 d . . . H42A H 0.3278 0.2195 0.1743 0.121 Uiso 1 1 calc R . . C43 C 0.2195(7) 0.2614(5) 0.0977(4) 0.104(2) Uani 1 1 d . . . H43A H 0.1501 0.1950 0.0804 0.125 Uiso 1 1 calc R . . C44 C 0.2155(6) 0.3457(5) 0.0674(3) 0.0948(18) Uani 1 1 d . . . H44A H 0.1425 0.3360 0.0295 0.114 Uiso 1 1 calc R . . C45 C 0.3193(5) 0.4455(4) 0.0926(2) 0.0670(11) Uani 1 1 d . . . H45A H 0.3152 0.5019 0.0715 0.080 Uiso 1 1 calc R . . O1 O 0.8432(3) 0.7480(2) 0.19869(16) 0.0595(7) Uani 1 1 d . . . B1 B 0.5376(8) 0.1987(5) 0.3297(4) 0.0847(17) Uani 1 1 d . . . F1 F 0.5122(8) 0.1278(6) 0.2670(3) 0.213(3) Uani 1 1 d . . . F2 F 0.4090(5) 0.2108(4) 0.3399(5) 0.215(4) Uani 1 1 d . . . F3 F 0.6309(5) 0.2981(3) 0.3378(4) 0.164(2) Uani 1 1 d . . . F4 F 0.5726(7) 0.1537(4) 0.3815(3) 0.1542(19) Uani 1 1 d . . . Cl1 Cl 0.3067(18) 0.8692(12) -0.0890(6) 0.413(10) Uani 0.50 1 d P . . Cl2 Cl 0.0983(6) 0.8946(4) -0.1883(3) 0.1453(16) Uani 0.50 1 d P . . C46 C 0.248(3) 0.9279(19) -0.1451(11) 0.223(14) Uani 0.50 1 d P . . H46A H 0.2645 0.9998 -0.1178 0.267 Uiso 0.50 1 calc PR . . H46B H 0.3131 0.9336 -0.1810 0.267 Uiso 0.50 1 calc PR . . 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 Cu 0.0408(3) 0.0499(3) 0.0504(3) 0.01024(19) 0.01227(19) 0.01635(19) P1 0.0363(5) 0.0513(5) 0.0539(5) 0.0105(4) 0.0073(4) 0.0127(4) P2 0.0397(5) 0.0583(5) 0.0471(5) 0.0099(4) 0.0087(4) 0.0191(4) N1 0.0442(16) 0.0519(16) 0.0556(17) 0.0190(13) 0.0125(13) 0.0155(13) N2 0.074(2) 0.063(2) 0.0586(19) 0.0150(15) 0.0249(17) 0.0358(18) N3 0.0557(18) 0.0499(17) 0.0596(18) 0.0137(14) 0.0176(15) 0.0247(14) C1 0.098(4) 0.055(3) 0.114(4) 0.030(3) 0.038(3) 0.024(3) C2 0.080(3) 0.049(2) 0.082(3) 0.013(2) 0.020(2) 0.029(2) C3 0.186(7) 0.067(3) 0.107(4) 0.020(3) 0.068(5) 0.070(4) C4 0.163(6) 0.080(3) 0.096(4) 0.024(3) 0.073(4) 0.071(4) C5 0.047(2) 0.066(2) 0.053(2) 0.0199(17) 0.0127(16) 0.0227(18) C6 0.059(3) 0.101(4) 0.065(3) 0.034(2) 0.025(2) 0.034(2) C7 0.056(3) 0.123(5) 0.084(3) 0.055(3) 0.025(2) 0.024(3) C8 0.065(3) 0.082(3) 0.093(4) 0.043(3) 0.012(3) 0.006(3) C9 0.059(2) 0.057(2) 0.073(3) 0.025(2) 0.008(2) 0.0118(19) C10 0.044(2) 0.064(2) 0.057(2) 0.0115(18) 0.0068(17) 0.0107(17) C11 0.056(2) 0.093(3) 0.063(3) 0.019(2) 0.008(2) 0.026(2) C12 0.085(4) 0.123(5) 0.064(3) 0.030(3) 0.011(3) 0.034(3) C13 0.088(4) 0.122(5) 0.055(3) 0.006(3) 0.007(3) 0.019(4) C14 0.103(4) 0.103(4) 0.067(3) -0.013(3) 0.008(3) 0.038(4) C15 0.078(3) 0.080(3) 0.072(3) 0.000(2) 0.002(2) 0.029(3) C16 0.0442(19) 0.056(2) 0.0463(18) 0.0131(15) 0.0087(15) 0.0187(16) C17 0.041(2) 0.073(3) 0.071(3) 0.017(2) 0.0131(18) 0.0216(19) C18 0.060(3) 0.096(4) 0.071(3) 0.022(2) 0.019(2) 0.044(3) C19 0.089(4) 0.091(4) 0.080(3) 0.013(3) 0.019(3) 0.057(3) C20 0.085(3) 0.058(3) 0.113(4) 0.020(3) 0.015(3) 0.029(2) C21 0.056(2) 0.058(2) 0.080(3) 0.020(2) 0.013(2) 0.0211(19) C22 0.0411(19) 0.054(2) 0.072(3) 0.0101(18) 0.0096(18) 0.0121(16) C23 0.053(2) 0.058(2) 0.092(3) 0.013(2) 0.004(2) 0.001(2) C24 0.059(3) 0.063(3) 0.114(4) 0.013(3) 0.008(3) -0.007(2) C25 0.075(3) 0.062(3) 0.127(5) 0.027(3) 0.031(3) -0.001(2) C26 0.070(3) 0.076(3) 0.096(4) 0.036(3) 0.030(3) 0.013(2) C27 0.043(2) 0.054(2) 0.078(3) 0.0156(19) 0.0183(19) 0.0128(17) C28 0.049(2) 0.070(2) 0.0419(18) 0.0124(16) 0.0090(15) 0.0289(18) C29 0.050(2) 0.071(2) 0.0462(19) 0.0158(17) 0.0124(16) 0.0264(19) C30 0.050(2) 0.112(4) 0.053(2) 0.017(2) 0.0145(18) 0.029(2) C31 0.063(3) 0.132(5) 0.060(3) 0.006(3) 0.019(2) 0.051(3) C32 0.089(4) 0.110(4) 0.061(3) 0.000(3) 0.019(3) 0.055(3) C33 0.066(3) 0.079(3) 0.054(2) 0.007(2) 0.0132(19) 0.031(2) C34 0.0398(19) 0.062(2) 0.059(2) 0.0128(17) 0.0019(16) 0.0172(17) C35 0.078(3) 0.078(3) 0.068(3) 0.022(2) 0.007(2) 0.032(3) C36 0.115(5) 0.102(4) 0.091(4) 0.046(3) 0.011(3) 0.046(4) C37 0.108(5) 0.094(4) 0.128(5) 0.043(4) -0.003(4) 0.050(4) C38 0.078(4) 0.096(4) 0.127(5) 0.022(4) 0.006(3) 0.056(3) C39 0.061(3) 0.088(3) 0.087(3) 0.025(3) 0.015(2) 0.039(2) C40 0.048(2) 0.062(2) 0.057(2) 0.0079(17) 0.0128(17) 0.0172(18) C41 0.085(3) 0.064(3) 0.072(3) 0.013(2) 0.007(2) 0.017(2) C42 0.128(5) 0.059(3) 0.102(4) 0.017(3) 0.015(4) 0.009(3) C43 0.090(4) 0.081(4) 0.109(5) 0.000(3) 0.008(4) -0.006(3) C44 0.066(3) 0.103(4) 0.085(4) -0.008(3) -0.006(3) 0.005(3) C45 0.049(2) 0.081(3) 0.065(2) 0.009(2) 0.0041(19) 0.016(2) O1 0.0439(14) 0.0683(17) 0.0700(17) 0.0210(14) 0.0151(13) 0.0182(13) B1 0.085(4) 0.060(3) 0.105(5) 0.025(3) 0.020(4) 0.013(3) F1 0.231(7) 0.243(7) 0.129(4) -0.023(5) 0.026(5) 0.060(6) F2 0.094(3) 0.094(3) 0.427(11) 0.004(5) 0.045(5) 0.016(2) F3 0.102(3) 0.096(3) 0.310(7) 0.101(4) 0.061(4) 0.015(2) F4 0.243(6) 0.122(3) 0.122(3) 0.062(3) 0.039(3) 0.070(4) Cl1 0.499(19) 0.462(17) 0.270(10) 0.255(12) -0.110(12) 0.083(15) Cl2 0.167(4) 0.127(3) 0.163(4) 0.041(3) 0.036(3) 0.071(3) C46 0.25(3) 0.19(2) 0.128(15) 0.045(14) -0.071(17) -0.07(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 Cu N3 2.079(3) . ? Cu N1 2.091(3) . ? Cu P2 2.2498(11) . ? Cu P1 2.2810(10) . ? P1 C16 1.823(4) . ? P1 C10 1.831(4) . ? P1 C22 1.833(4) . ? P2 C34 1.821(4) . ? P2 C28 1.822(4) . ? P2 C40 1.824(4) . ? N1 C5 1.336(5) . ? N1 C9 1.350(5) . ? N2 N3 1.357(5) . ? N2 C4 1.362(6) . ? N2 C5 1.405(5) . ? N3 C2 1.326(5) . ? C1 C2 1.486(7) . ? C2 C3 1.400(7) . ? C3 C4 1.346(8) . ? C5 C6 1.383(6) . ? C6 C7 1.370(8) . ? C7 C8 1.374(8) . ? C8 C9 1.380(7) . ? C10 C11 1.388(6) . ? C10 C15 1.391(6) . ? C11 C12 1.385(7) . ? C12 C13 1.355(9) . ? C13 C14 1.357(9) . ? C14 C15 1.373(8) . ? C16 C21 1.378(6) . ? C16 C17 1.382(5) . ? C17 C18 1.372(6) . ? C18 C19 1.348(7) . ? C19 C20 1.386(8) . ? C20 C21 1.386(6) . ? C22 C27 1.376(6) . ? C22 C23 1.406(6) . ? C23 C24 1.368(7) . ? C24 C25 1.364(8) . ? C25 C26 1.398(8) . ? C26 C27 1.382(6) . ? C27 O1 1.397(5) . ? C28 C29 1.395(6) . ? C28 C33 1.399(6) . ? C29 C30 1.372(6) . ? C29 O1 1.389(5) . ? C30 C31 1.361(7) . ? C31 C32 1.367(8) . ? C32 C33 1.392(6) . ? C34 C35 1.382(6) . ? C34 C39 1.394(6) . ? C35 C36 1.378(7) . ? C36 C37 1.378(9) . ? C37 C38 1.390(9) . ? C38 C39 1.384(7) . ? C40 C45 1.378(6) . ? C40 C41 1.400(6) . ? C41 C42 1.397(7) . ? C42 C43 1.356(9) . ? C43 C44 1.373(10) . ? C44 C45 1.395(7) . ? B1 F4 1.315(8) . ? B1 F1 1.330(9) . ? B1 F2 1.345(8) . ? B1 F3 1.355(7) . ? Cl1 C46 1.60(2) . ? Cl2 C46 1.51(2) . ? 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 N3 Cu N1 78.82(12) . . ? N3 Cu P2 117.95(10) . . ? N1 Cu P2 118.68(9) . . ? N3 Cu P1 106.02(10) . . ? N1 Cu P1 115.64(9) . . ? P2 Cu P1 114.33(4) . . ? C16 P1 C10 104.08(18) . . ? C16 P1 C22 102.62(18) . . ? C10 P1 C22 102.20(19) . . ? C16 P1 Cu 117.40(12) . . ? C10 P1 Cu 113.90(13) . . ? C22 P1 Cu 114.79(13) . . ? C34 P2 C28 104.76(18) . . ? C34 P2 C40 103.54(18) . . ? C28 P2 C40 102.83(19) . . ? C34 P2 Cu 113.79(14) . . ? C28 P2 Cu 109.85(12) . . ? C40 P2 Cu 120.49(14) . . ? C5 N1 C9 117.2(3) . . ? C5 N1 Cu 114.4(2) . . ? C9 N1 Cu 128.2(3) . . ? N3 N2 C4 110.3(4) . . ? N3 N2 C5 119.8(3) . . ? C4 N2 C5 129.9(4) . . ? C2 N3 N2 106.6(3) . . ? C2 N3 Cu 140.9(3) . . ? N2 N3 Cu 111.1(2) . . ? N3 C2 C3 109.2(4) . . ? N3 C2 C1 122.1(4) . . ? C3 C2 C1 128.7(4) . . ? C4 C3 C2 107.1(4) . . ? C3 C4 N2 106.8(5) . . ? N1 C5 C6 124.3(4) . . ? N1 C5 N2 114.9(3) . . ? C6 C5 N2 120.8(4) . . ? C7 C6 C5 116.8(5) . . ? C6 C7 C8 120.9(4) . . ? C7 C8 C9 118.4(5) . . ? N1 C9 C8 122.4(5) . . ? C11 C10 C15 118.5(4) . . ? C11 C10 P1 122.7(3) . . ? C15 C10 P1 118.7(3) . . ? C12 C11 C10 118.8(5) . . ? C13 C12 C11 121.7(6) . . ? C12 C13 C14 120.0(5) . . ? C13 C14 C15 119.9(5) . . ? C14 C15 C10 121.0(5) . . ? C21 C16 C17 118.8(4) . . ? C21 C16 P1 117.5(3) . . ? C17 C16 P1 123.7(3) . . ? C18 C17 C16 120.9(4) . . ? C19 C18 C17 120.4(4) . . ? C18 C19 C20 120.0(4) . . ? C21 C20 C19 119.8(5) . . ? C16 C21 C20 120.0(4) . . ? C27 C22 C23 116.6(4) . . ? C27 C22 P1 120.1(3) . . ? C23 C22 P1 123.3(4) . . ? C24 C23 C22 122.0(5) . . ? C25 C24 C23 119.9(5) . . ? C24 C25 C26 120.3(5) . . ? C27 C26 C25 118.6(5) . . ? C22 C27 C26 122.6(4) . . ? C22 C27 O1 119.9(4) . . ? C26 C27 O1 117.4(4) . . ? C29 C28 C33 117.9(4) . . ? C29 C28 P2 117.9(3) . . ? C33 C28 P2 123.5(3) . . ? C30 C29 O1 123.8(4) . . ? C30 C29 C28 121.4(4) . . ? O1 C29 C28 114.8(3) . . ? C31 C30 C29 119.5(5) . . ? C30 C31 C32 121.4(4) . . ? C31 C32 C33 119.7(5) . . ? C32 C33 C28 120.0(5) . . ? C35 C34 C39 119.7(4) . . ? C35 C34 P2 122.7(3) . . ? C39 C34 P2 117.6(3) . . ? C36 C35 C34 120.5(5) . . ? C37 C36 C35 120.1(6) . . ? C36 C37 C38 119.9(5) . . ? C39 C38 C37 120.1(5) . . ? C38 C39 C34 119.7(5) . . ? C45 C40 C41 119.3(4) . . ? C45 C40 P2 123.5(4) . . ? C41 C40 P2 117.2(3) . . ? C42 C41 C40 119.0(5) . . ? C43 C42 C41 121.6(6) . . ? C42 C43 C44 119.1(6) . . ? C43 C44 C45 121.1(6) . . ? C40 C45 C44 119.8(5) . . ? C29 O1 C27 118.0(3) . . ? F4 B1 F1 107.1(6) . . ? F4 B1 F2 106.3(7) . . ? F1 B1 F2 105.2(7) . . ? F4 B1 F3 110.7(6) . . ? F1 B1 F3 120.5(7) . . ? F2 B1 F3 106.0(5) . . ? Cl2 C46 Cl1 127.8(15) . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.224 _refine_diff_density_min -0.411 _refine_diff_density_rms 0.086