# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_Cu(POP)(MeCN)2 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C39 H33 Cl2 Cu F6 N O P3' _chemical_formula_moiety 'C38 H31 Cu N O P2 +, F6 P -, C H2 Cl2' _chemical_formula_weight 873.06 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 12.3040(3) _cell_length_b 13.1496(3) _cell_length_c 14.3713(3) _cell_angle_alpha 98.9065(7) _cell_angle_beta 104.7787(7) _cell_angle_gamma 115.6281(7) _cell_volume 1931.04(7) _cell_formula_units_Z 2 _cell_measurement_reflns_used 15304 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.170 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.090 _exptl_crystal_density_diffrn 1.501 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 888.00 _exptl_absorpt_coefficient_mu 0.890 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.820 _exptl_absorpt_correction_T_max 0.923 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 19395 _diffrn_reflns_av_R_equivalents 0.0175 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8814 _reflns_number_gt 8110 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0455 _refine_ls_wR_factor_ref 0.1287 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 8814 _refine_ls_number_parameters 479 _refine_ls_goodness_of_fit_ref 1.100 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0761P)^2^+2.0389P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 2.000 _refine_diff_density_min -1.010 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.3201 1.2651 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Cu1 Cu 0.04970(2) 0.27403(2) 0.169974(18) 0.01485(9) Uani 1.0 2 d . . . Cl1 Cl 0.26042(8) 0.00828(7) 0.63345(7) 0.0498(2) Uani 1.0 2 d . . . Cl2 Cl 0.51005(9) 0.12138(8) 0.79775(8) 0.0590(3) Uani 1.0 2 d . . . P1 P 0.20638(5) 0.39339(5) 0.12248(4) 0.01408(12) Uani 1.0 2 d . . . P2 P 0.02809(5) 0.35216(5) 0.31038(4) 0.01321(12) Uani 1.0 2 d . . . P3 P 0.27506(6) 0.03869(6) 0.30908(6) 0.02836(16) Uani 1.0 2 d . . . F1 F 0.32681(18) 0.14649(16) 0.40679(14) 0.0447(5) Uani 1.0 2 d . . . F2 F 0.39827(16) 0.11425(16) 0.28157(14) 0.0415(4) Uani 1.0 2 d . . . F3 F 0.2230(2) -0.06750(16) 0.20963(16) 0.0503(5) Uani 1.0 2 d . . . F4 F 0.15138(19) -0.03602(18) 0.33544(17) 0.0531(6) Uani 1.0 2 d . . . F5 F 0.19743(18) 0.09208(17) 0.24422(15) 0.0439(5) Uani 1.0 2 d . . . F6 F 0.3530(2) -0.01334(19) 0.37326(18) 0.0540(6) Uani 1.0 2 d . . . O1 O 0.09046(14) 0.52530(13) 0.20728(11) 0.0153(3) Uani 1.0 2 d . . . N1 N -0.0785(2) 0.11233(17) 0.08805(15) 0.0234(4) Uani 1.0 2 d . . . C1 C 0.3579(2) 0.46651(19) 0.23026(16) 0.0165(4) Uani 1.0 2 d . . . C2 C 0.4488(3) 0.5857(2) 0.25728(18) 0.0221(5) Uani 1.0 2 d . . . C3 C 0.5604(3) 0.6356(3) 0.3434(2) 0.0284(6) Uani 1.0 2 d . . . C4 C 0.5807(3) 0.5658(3) 0.40109(19) 0.0300(6) Uani 1.0 2 d . . . C5 C 0.4906(3) 0.4471(3) 0.37449(19) 0.0276(5) Uani 1.0 2 d . . . C6 C 0.3785(3) 0.3969(2) 0.28975(17) 0.0214(5) Uani 1.0 2 d . . . C7 C 0.2396(3) 0.32878(19) 0.01876(16) 0.0186(4) Uani 1.0 2 d . . . C8 C 0.3645(3) 0.3684(2) 0.01770(19) 0.0232(5) Uani 1.0 2 d . . . C9 C 0.3819(3) 0.3183(3) -0.0664(3) 0.0317(6) Uani 1.0 2 d . . . C10 C 0.2767(3) 0.2295(3) -0.1483(2) 0.0353(6) Uani 1.0 2 d . . . C11 C 0.1523(3) 0.1886(3) -0.14755(19) 0.0316(6) Uani 1.0 2 d . . . C12 C 0.1340(3) 0.2377(2) -0.06370(17) 0.0229(5) Uani 1.0 2 d . . . C13 C 0.1901(2) 0.51425(18) 0.08558(15) 0.0153(4) Uani 1.0 2 d . . . C14 C 0.13591(19) 0.56898(18) 0.13440(15) 0.0149(4) Uani 1.0 2 d . . . C15 C 0.1198(3) 0.6604(2) 0.10914(17) 0.0201(5) Uani 1.0 2 d . . . C16 C 0.1611(3) 0.7004(2) 0.03379(17) 0.0229(5) Uani 1.0 2 d . . . C17 C 0.2141(3) 0.6473(2) -0.01693(17) 0.0225(5) Uani 1.0 2 d . . . C18 C 0.2278(3) 0.5544(2) 0.00814(16) 0.0197(5) Uani 1.0 2 d . . . C19 C 0.14527(19) 0.50860(18) 0.37071(15) 0.0141(4) Uani 1.0 2 d . . . C20 C 0.1696(2) 0.58173(19) 0.30872(15) 0.0147(4) Uani 1.0 2 d . . . C21 C 0.2619(3) 0.70075(19) 0.34647(16) 0.0186(4) Uani 1.0 2 d . . . C22 C 0.3341(3) 0.7484(2) 0.44976(17) 0.0218(5) Uani 1.0 2 d . . . C23 C 0.3130(3) 0.6780(2) 0.51331(16) 0.0212(5) Uani 1.0 2 d . . . C24 C 0.2193(2) 0.5592(2) 0.47439(16) 0.0179(4) Uani 1.0 2 d . . . C25 C 0.0357(2) 0.28322(18) 0.41005(15) 0.0150(4) Uani 1.0 2 d . . . C26 C 0.0905(2) 0.20976(19) 0.40915(16) 0.0181(4) Uani 1.0 2 d . . . C27 C 0.0990(3) 0.1550(2) 0.48420(18) 0.0219(5) Uani 1.0 2 d . . . C28 C 0.0513(3) 0.1722(2) 0.55900(17) 0.0220(5) Uani 1.0 2 d . . . C29 C -0.0049(3) 0.2437(2) 0.56020(17) 0.0227(5) Uani 1.0 2 d . . . C30 C -0.0126(3) 0.2995(2) 0.48582(16) 0.0190(4) Uani 1.0 2 d . . . C31 C -0.1299(2) 0.34320(19) 0.27825(15) 0.0161(4) Uani 1.0 2 d . . . C32 C -0.2389(3) 0.2300(2) 0.23900(17) 0.0214(5) Uani 1.0 2 d . . . C33 C -0.3624(3) 0.2163(3) 0.20879(19) 0.0265(5) Uani 1.0 2 d . . . C34 C -0.3781(3) 0.3151(3) 0.21681(18) 0.0268(5) Uani 1.0 2 d . . . C35 C -0.2714(3) 0.4276(3) 0.25516(18) 0.0252(5) Uani 1.0 2 d . . . C36 C -0.1464(3) 0.4420(2) 0.28592(16) 0.0198(5) Uani 1.0 2 d . . . C37 C -0.1665(3) 0.0279(3) 0.03180(19) 0.0294(6) Uani 1.0 2 d . . . C38 C -0.2802(4) -0.0767(3) -0.0419(3) 0.0565(11) Uani 1.0 2 d . . . C39 C 0.4202(4) 0.0435(4) 0.6694(3) 0.0492(8) Uani 1.0 2 d . . . H2 H 0.4350 0.6331 0.2172 0.0265 Uiso 1.0 2 calc R . . H3 H 0.6222 0.7172 0.3624 0.0340 Uiso 1.0 2 calc R . . H4 H 0.6570 0.5997 0.4593 0.0359 Uiso 1.0 2 calc R . . H5 H 0.5055 0.3998 0.4143 0.0331 Uiso 1.0 2 calc R . . H6 H 0.3160 0.3156 0.2721 0.0257 Uiso 1.0 2 calc R . . H8 H 0.4371 0.4291 0.0739 0.0278 Uiso 1.0 2 calc R . . H9 H 0.4667 0.3453 -0.0674 0.0380 Uiso 1.0 2 calc R . . H10 H 0.2896 0.1964 -0.2053 0.0424 Uiso 1.0 2 calc R . . H11 H 0.0802 0.1276 -0.2038 0.0379 Uiso 1.0 2 calc R . . H12 H 0.0492 0.2091 -0.0625 0.0274 Uiso 1.0 2 calc R . . H15 H 0.0812 0.6951 0.1427 0.0241 Uiso 1.0 2 calc R . . H16 H 0.1530 0.7645 0.0170 0.0275 Uiso 1.0 2 calc R . . H17 H 0.2411 0.6744 -0.0689 0.0269 Uiso 1.0 2 calc R . . H18 H 0.2630 0.5178 -0.0276 0.0237 Uiso 1.0 2 calc R . . H21 H 0.2756 0.7488 0.3030 0.0223 Uiso 1.0 2 calc R . . H22 H 0.3984 0.8297 0.4770 0.0261 Uiso 1.0 2 calc R . . H23 H 0.3628 0.7113 0.5836 0.0254 Uiso 1.0 2 calc R . . H24 H 0.2052 0.5117 0.5183 0.0215 Uiso 1.0 2 calc R . . H26 H 0.1220 0.1971 0.3571 0.0217 Uiso 1.0 2 calc R . . H27 H 0.1376 0.1061 0.4840 0.0262 Uiso 1.0 2 calc R . . H28 H 0.0570 0.1346 0.6100 0.0265 Uiso 1.0 2 calc R . . H29 H -0.0380 0.2545 0.6116 0.0273 Uiso 1.0 2 calc R . . H30 H -0.0508 0.3487 0.4866 0.0228 Uiso 1.0 2 calc R . . H32 H -0.2285 0.1621 0.2330 0.0257 Uiso 1.0 2 calc R . . H33 H -0.4360 0.1393 0.1826 0.0318 Uiso 1.0 2 calc R . . H34 H -0.4626 0.3056 0.1959 0.0322 Uiso 1.0 2 calc R . . H35 H -0.2826 0.4950 0.2607 0.0302 Uiso 1.0 2 calc R . . H36 H -0.0731 0.5192 0.3120 0.0238 Uiso 1.0 2 calc R . . H38A H -0.3248 -0.0534 -0.0939 0.0678 Uiso 1.0 2 calc R . . H38B H -0.3385 -0.1177 -0.0083 0.0678 Uiso 1.0 2 calc R . . H38C H -0.2543 -0.1297 -0.0733 0.0678 Uiso 1.0 2 calc R . . H39A H 0.4606 0.0918 0.6289 0.0591 Uiso 1.0 2 calc R . . H39B H 0.4242 -0.0305 0.6539 0.0591 Uiso 1.0 2 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.01556(14) 0.01347(14) 0.01435(14) 0.00571(11) 0.00661(10) 0.00372(10) Cl1 0.0422(4) 0.0364(4) 0.0503(5) 0.0126(4) -0.0004(4) 0.0107(4) Cl2 0.0410(5) 0.0438(5) 0.0684(6) 0.0186(4) -0.0018(4) 0.0005(4) P1 0.0152(3) 0.0140(3) 0.0141(3) 0.0070(2) 0.00700(19) 0.00471(19) P2 0.0136(3) 0.0143(3) 0.0125(3) 0.0067(2) 0.00575(19) 0.00498(19) P3 0.0249(3) 0.0192(3) 0.0442(4) 0.0095(3) 0.0207(3) 0.0078(3) F1 0.0419(10) 0.0393(10) 0.0476(11) 0.0176(9) 0.0205(9) -0.0004(8) F2 0.0282(9) 0.0401(10) 0.0506(11) 0.0077(8) 0.0234(8) 0.0123(8) F3 0.0539(12) 0.0250(9) 0.0632(13) 0.0136(9) 0.0279(10) -0.0026(8) F4 0.0362(10) 0.0488(12) 0.0675(13) 0.0069(9) 0.0328(10) 0.0198(10) F5 0.0411(10) 0.0410(10) 0.0547(11) 0.0259(9) 0.0159(9) 0.0129(9) F6 0.0588(13) 0.0541(12) 0.0738(14) 0.0390(11) 0.0326(12) 0.0336(11) O1 0.0163(7) 0.0159(7) 0.0115(7) 0.0061(6) 0.0052(6) 0.0045(6) N1 0.0270(10) 0.0171(9) 0.0219(10) 0.0081(9) 0.0074(8) 0.0058(8) C1 0.0166(10) 0.0189(10) 0.0158(10) 0.0097(9) 0.0075(8) 0.0046(8) C2 0.0193(11) 0.0210(11) 0.0236(11) 0.0085(9) 0.0064(9) 0.0073(9) C3 0.0201(11) 0.0232(12) 0.0296(13) 0.0061(10) 0.0022(10) 0.0026(10) C4 0.0219(12) 0.0382(15) 0.0234(12) 0.0157(11) 0.0001(10) 0.0038(11) C5 0.0290(13) 0.0365(14) 0.0245(12) 0.0216(12) 0.0083(10) 0.0139(11) C6 0.0228(11) 0.0236(11) 0.0229(11) 0.0141(10) 0.0094(9) 0.0101(9) C7 0.0230(11) 0.0180(10) 0.0190(10) 0.0113(9) 0.0114(9) 0.0065(8) C8 0.0237(11) 0.0188(11) 0.0283(12) 0.0084(9) 0.0158(10) 0.0063(9) C9 0.0344(14) 0.0284(13) 0.0406(15) 0.0149(11) 0.0276(12) 0.0103(11) C10 0.0485(17) 0.0373(15) 0.0284(13) 0.0229(14) 0.0246(13) 0.0078(11) C11 0.0397(15) 0.0347(14) 0.0198(11) 0.0184(12) 0.0125(11) 0.0037(10) C12 0.0238(11) 0.0256(12) 0.0189(11) 0.0121(10) 0.0086(9) 0.0048(9) C13 0.0146(9) 0.0146(9) 0.0142(9) 0.0053(8) 0.0045(8) 0.0050(8) C14 0.0138(9) 0.0152(10) 0.0115(9) 0.0046(8) 0.0029(8) 0.0040(8) C15 0.0219(11) 0.0202(11) 0.0188(10) 0.0113(9) 0.0060(9) 0.0073(9) C16 0.0260(12) 0.0213(11) 0.0203(11) 0.0111(10) 0.0049(9) 0.0112(9) C17 0.0266(12) 0.0237(11) 0.0157(10) 0.0096(10) 0.0074(9) 0.0113(9) C18 0.0207(11) 0.0211(11) 0.0159(10) 0.0084(9) 0.0076(8) 0.0060(8) C19 0.0140(9) 0.0153(9) 0.0148(9) 0.0084(8) 0.0061(8) 0.0040(8) C20 0.0149(9) 0.0174(10) 0.0132(9) 0.0090(8) 0.0058(8) 0.0043(8) C21 0.0214(11) 0.0171(10) 0.0173(10) 0.0090(9) 0.0079(9) 0.0053(8) C22 0.0215(11) 0.0155(10) 0.0203(11) 0.0049(9) 0.0055(9) 0.0014(9) C23 0.0214(11) 0.0233(11) 0.0141(10) 0.0104(9) 0.0030(8) 0.0018(9) C24 0.0199(10) 0.0209(11) 0.0145(10) 0.0112(9) 0.0066(8) 0.0059(8) C25 0.0150(9) 0.0158(10) 0.0149(9) 0.0075(8) 0.0059(8) 0.0059(8) C26 0.0193(10) 0.0199(10) 0.0190(10) 0.0111(9) 0.0092(8) 0.0079(8) C27 0.0220(11) 0.0216(11) 0.0264(12) 0.0131(9) 0.0089(9) 0.0113(9) C28 0.0245(11) 0.0209(11) 0.0188(10) 0.0090(9) 0.0067(9) 0.0101(9) C29 0.0295(12) 0.0239(11) 0.0179(10) 0.0130(10) 0.0126(9) 0.0083(9) C30 0.0240(11) 0.0198(10) 0.0186(10) 0.0129(9) 0.0110(9) 0.0075(8) C31 0.0158(10) 0.0224(11) 0.0123(9) 0.0101(9) 0.0060(8) 0.0075(8) C32 0.0183(11) 0.0238(11) 0.0220(11) 0.0089(9) 0.0076(9) 0.0107(9) C33 0.0165(11) 0.0327(13) 0.0260(12) 0.0076(10) 0.0074(9) 0.0126(10) C34 0.0183(11) 0.0445(15) 0.0221(11) 0.0177(11) 0.0082(9) 0.0132(11) C35 0.0266(12) 0.0362(14) 0.0231(11) 0.0226(11) 0.0112(10) 0.0100(10) C36 0.0208(11) 0.0240(11) 0.0174(10) 0.0132(9) 0.0078(9) 0.0056(9) C37 0.0344(14) 0.0187(12) 0.0265(12) 0.0099(11) 0.0028(11) 0.0090(10) C38 0.055(2) 0.0221(14) 0.0439(18) -0.0010(14) -0.0160(16) 0.0057(13) C39 0.0424(18) 0.055(2) 0.0457(18) 0.0228(16) 0.0175(15) 0.0065(16) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'DIRDIF99-PATTY (Gould, et al., 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu1 P1 2.2431(7) yes . . Cu1 P2 2.2508(7) yes . . Cu1 N1 1.9421(17) yes . . Cl1 C39 1.722(5) yes . . Cl2 C39 1.751(4) yes . . P1 C1 1.8205(19) yes . . P1 C7 1.825(3) yes . . P1 C13 1.824(3) yes . . P2 C19 1.8184(19) yes . . P2 C25 1.814(3) yes . . P2 C31 1.826(3) yes . . P3 F1 1.592(2) yes . . P3 F2 1.602(2) yes . . P3 F3 1.595(3) yes . . P3 F4 1.594(3) yes . . P3 F5 1.613(3) yes . . P3 F6 1.597(3) yes . . O1 C14 1.395(3) yes . . O1 C20 1.393(3) yes . . N1 C37 1.137(3) yes . . C1 C2 1.390(3) yes . . C1 C6 1.402(4) yes . . C2 C3 1.396(4) yes . . C3 C4 1.387(5) yes . . C4 C5 1.383(4) yes . . C5 C6 1.389(4) yes . . C7 C8 1.398(4) yes . . C7 C12 1.398(3) yes . . C8 C9 1.396(5) yes . . C9 C10 1.383(4) yes . . C10 C11 1.389(5) yes . . C11 C12 1.394(5) yes . . C13 C14 1.398(4) yes . . C13 C18 1.402(4) yes . . C14 C15 1.386(4) yes . . C15 C16 1.391(4) yes . . C16 C17 1.386(5) yes . . C17 C18 1.390(5) yes . . C19 C20 1.400(4) yes . . C19 C24 1.403(3) yes . . C20 C21 1.385(3) yes . . C21 C22 1.394(3) yes . . C22 C23 1.391(4) yes . . C23 C24 1.386(3) yes . . C25 C26 1.397(5) yes . . C25 C30 1.397(4) yes . . C26 C27 1.393(4) yes . . C27 C28 1.383(5) yes . . C28 C29 1.388(5) yes . . C29 C30 1.393(4) yes . . C31 C32 1.400(3) yes . . C31 C36 1.391(5) yes . . C32 C33 1.389(4) yes . . C33 C34 1.386(5) yes . . C34 C35 1.383(4) yes . . C35 C36 1.403(5) yes . . C37 C38 1.449(4) yes . . C2 H2 0.950 no . . C3 H3 0.950 no . . C4 H4 0.950 no . . C5 H5 0.950 no . . C6 H6 0.950 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C23 H23 0.950 no . . C24 H24 0.950 no . . C26 H26 0.950 no . . C27 H27 0.950 no . . C28 H28 0.950 no . . C29 H29 0.950 no . . C30 H30 0.950 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C35 H35 0.950 no . . C36 H36 0.950 no . . C38 H38A 0.980 no . . C38 H38B 0.980 no . . C38 H38C 0.980 no . . C39 H39A 0.990 no . . C39 H39B 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 P1 Cu1 P2 118.05(3) yes . . . P1 Cu1 N1 122.89(8) yes . . . P2 Cu1 N1 118.72(8) yes . . . Cu1 P1 C1 108.07(9) yes . . . Cu1 P1 C7 118.92(7) yes . . . Cu1 P1 C13 116.16(9) yes . . . C1 P1 C7 105.28(12) yes . . . C1 P1 C13 104.57(10) yes . . . C7 P1 C13 102.49(12) yes . . . Cu1 P2 C19 113.19(9) yes . . . Cu1 P2 C25 117.62(10) yes . . . Cu1 P2 C31 109.83(7) yes . . . C19 P2 C25 105.62(9) yes . . . C19 P2 C31 105.37(12) yes . . . C25 P2 C31 104.18(12) yes . . . F1 P3 F2 89.83(11) yes . . . F1 P3 F3 178.73(14) yes . . . F1 P3 F4 90.27(12) yes . . . F1 P3 F5 89.65(12) yes . . . F1 P3 F6 90.24(13) yes . . . F2 P3 F3 89.54(12) yes . . . F2 P3 F4 179.26(14) yes . . . F2 P3 F5 89.59(12) yes . . . F2 P3 F6 89.96(13) yes . . . F3 P3 F4 90.34(12) yes . . . F3 P3 F5 89.24(12) yes . . . F3 P3 F6 90.87(13) yes . . . F4 P3 F5 89.68(13) yes . . . F4 P3 F6 90.78(14) yes . . . F5 P3 F6 179.53(12) yes . . . C14 O1 C20 118.76(15) yes . . . Cu1 N1 C37 166.5(3) yes . . . P1 C1 C2 123.7(2) yes . . . P1 C1 C6 116.40(14) yes . . . C2 C1 C6 119.84(19) yes . . . C1 C2 C3 119.9(3) yes . . . C2 C3 C4 119.8(3) yes . . . C3 C4 C5 120.5(3) yes . . . C4 C5 C6 120.1(3) yes . . . C1 C6 C5 119.7(2) yes . . . P1 C7 C8 122.87(15) yes . . . P1 C7 C12 117.7(3) yes . . . C8 C7 C12 119.5(3) yes . . . C7 C8 C9 119.61(19) yes . . . C8 C9 C10 120.5(4) yes . . . C9 C10 C11 120.4(4) yes . . . C10 C11 C12 119.6(2) yes . . . C7 C12 C11 120.5(3) yes . . . P1 C13 C14 119.56(18) yes . . . P1 C13 C18 122.9(3) yes . . . C14 C13 C18 117.6(3) yes . . . O1 C14 C13 118.4(3) yes . . . O1 C14 C15 119.2(3) yes . . . C13 C14 C15 122.3(3) yes . . . C14 C15 C16 118.8(3) yes . . . C15 C16 C17 120.4(3) yes . . . C16 C17 C18 120.1(3) yes . . . C13 C18 C17 120.8(3) yes . . . P2 C19 C20 117.80(14) yes . . . P2 C19 C24 124.24(19) yes . . . C20 C19 C24 117.81(17) yes . . . O1 C20 C19 114.21(16) yes . . . O1 C20 C21 123.4(3) yes . . . C19 C20 C21 122.37(18) yes . . . C20 C21 C22 118.5(3) yes . . . C21 C22 C23 120.56(19) yes . . . C22 C23 C24 120.19(19) yes . . . C19 C24 C23 120.6(3) yes . . . P2 C25 C26 118.02(19) yes . . . P2 C25 C30 122.6(3) yes . . . C26 C25 C30 119.4(3) yes . . . C25 C26 C27 120.3(3) yes . . . C26 C27 C28 119.8(3) yes . . . C27 C28 C29 120.6(3) yes . . . C28 C29 C30 119.8(3) yes . . . C25 C30 C29 120.1(3) yes . . . P2 C31 C32 117.2(3) yes . . . P2 C31 C36 123.39(15) yes . . . C32 C31 C36 119.3(3) yes . . . C31 C32 C33 120.4(3) yes . . . C32 C33 C34 120.0(2) yes . . . C33 C34 C35 120.3(3) yes . . . C34 C35 C36 120.0(3) yes . . . C31 C36 C35 120.0(2) yes . . . N1 C37 C38 177.7(4) yes . . . Cl1 C39 Cl2 114.0(3) yes . . . C1 C2 H2 120.034 no . . . C3 C2 H2 120.037 no . . . C2 C3 H3 120.076 no . . . C4 C3 H3 120.090 no . . . C3 C4 H4 119.753 no . . . C5 C4 H4 119.749 no . . . C4 C5 H5 119.928 no . . . C6 C5 H5 119.929 no . . . C1 C6 H6 120.126 no . . . C5 C6 H6 120.127 no . . . C7 C8 H8 120.198 no . . . C9 C8 H8 120.193 no . . . C8 C9 H9 119.761 no . . . C10 C9 H9 119.755 no . . . C9 C10 H10 119.807 no . . . C11 C10 H10 119.821 no . . . C10 C11 H11 120.220 no . . . C12 C11 H11 120.227 no . . . C7 C12 H12 119.745 no . . . C11 C12 H12 119.750 no . . . C14 C15 H15 120.597 no . . . C16 C15 H15 120.619 no . . . C15 C16 H16 119.781 no . . . C17 C16 H16 119.781 no . . . C16 C17 H17 119.950 no . . . C18 C17 H17 119.945 no . . . C13 C18 H18 119.614 no . . . C17 C18 H18 119.616 no . . . C20 C21 H21 120.754 no . . . C22 C21 H21 120.761 no . . . C21 C22 H22 119.723 no . . . C23 C22 H22 119.718 no . . . C22 C23 H23 119.911 no . . . C24 C23 H23 119.894 no . . . C19 C24 H24 119.707 no . . . C23 C24 H24 119.716 no . . . C25 C26 H26 119.849 no . . . C27 C26 H26 119.858 no . . . C26 C27 H27 120.124 no . . . C28 C27 H27 120.115 no . . . C27 C28 H28 119.692 no . . . C29 C28 H28 119.669 no . . . C28 C29 H29 120.101 no . . . C30 C29 H29 120.101 no . . . C25 C30 H30 119.941 no . . . C29 C30 H30 119.938 no . . . C31 C32 H32 119.798 no . . . C33 C32 H32 119.788 no . . . C32 C33 H33 120.021 no . . . C34 C33 H33 120.001 no . . . C33 C34 H34 119.848 no . . . C35 C34 H34 119.844 no . . . C34 C35 H35 120.001 no . . . C36 C35 H35 120.008 no . . . C31 C36 H36 119.998 no . . . C35 C36 H36 119.999 no . . . C37 C38 H38A 109.475 no . . . C37 C38 H38B 109.472 no . . . C37 C38 H38C 109.477 no . . . H38A C38 H38B 109.474 no . . . H38A C38 H38C 109.471 no . . . H38B C38 H38C 109.458 no . . . Cl1 C39 H39A 108.756 no . . . Cl1 C39 H39B 108.762 no . . . Cl2 C39 H39A 108.760 no . . . Cl2 C39 H39B 108.758 no . . . H39A C39 H39B 107.664 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 P1 Cu1 P2 C19 -0.18(5) no . . . . P1 Cu1 P2 C25 -123.87(3) no . . . . P1 Cu1 P2 C31 117.27(3) no . . . . P2 Cu1 P1 C1 52.43(5) no . . . . P2 Cu1 P1 C7 172.23(4) no . . . . P2 Cu1 P1 C13 -64.63(4) no . . . . N1 Cu1 P1 C1 -134.40(10) no . . . . N1 Cu1 P1 C7 -14.60(11) no . . . . N1 Cu1 P1 C13 108.54(10) no . . . . N1 Cu1 P2 C19 -173.64(9) no . . . . N1 Cu1 P2 C25 62.67(10) no . . . . N1 Cu1 P2 C31 -56.19(10) no . . . . Cu1 P1 C1 C2 -137.70(18) no . . . . Cu1 P1 C1 C6 39.9(2) no . . . . Cu1 P1 C7 C8 -142.29(15) no . . . . Cu1 P1 C7 C12 39.3(3) no . . . . Cu1 P1 C13 C14 34.37(13) no . . . . Cu1 P1 C13 C18 -144.43(11) no . . . . C1 P1 C7 C8 -21.1(3) no . . . . C1 P1 C7 C12 160.56(17) no . . . . C7 P1 C1 C2 94.2(3) no . . . . C7 P1 C1 C6 -88.2(2) no . . . . C1 P1 C13 C14 -84.62(15) no . . . . C1 P1 C13 C18 96.57(15) no . . . . C13 P1 C1 C2 -13.4(3) no . . . . C13 P1 C1 C6 164.23(18) no . . . . C7 P1 C13 C14 165.72(12) no . . . . C7 P1 C13 C18 -13.08(15) no . . . . C13 P1 C7 C8 88.0(2) no . . . . C13 P1 C7 C12 -90.32(18) no . . . . Cu1 P2 C19 C20 43.4(2) no . . . . Cu1 P2 C19 C24 -132.03(17) no . . . . Cu1 P2 C25 C26 18.14(14) no . . . . Cu1 P2 C25 C30 -160.84(9) no . . . . Cu1 P2 C31 C32 63.69(16) no . . . . Cu1 P2 C31 C36 -112.83(15) no . . . . C19 P2 C25 C26 -109.29(14) no . . . . C19 P2 C25 C30 71.73(16) no . . . . C25 P2 C19 C20 173.41(18) no . . . . C25 P2 C19 C24 -2.0(3) no . . . . C19 P2 C31 C32 -174.08(15) no . . . . C19 P2 C31 C36 9.4(2) no . . . . C31 P2 C19 C20 -76.7(2) no . . . . C31 P2 C19 C24 107.9(2) no . . . . C25 P2 C31 C32 -63.14(17) no . . . . C25 P2 C31 C36 120.34(17) no . . . . C31 P2 C25 C26 139.95(12) no . . . . C31 P2 C25 C30 -39.03(14) no . . . . C14 O1 C20 C19 -153.9(2) no . . . . C14 O1 C20 C21 28.1(4) no . . . . C20 O1 C14 C13 97.8(3) no . . . . C20 O1 C14 C15 -85.5(3) no . . . . P1 C1 C2 C3 177.64(18) no . . . . P1 C1 C6 C5 -178.65(19) no . . . . C2 C1 C6 C5 -1.0(5) no . . . . C6 C1 C2 C3 0.1(5) no . . . . C1 C2 C3 C4 0.6(5) no . . . . C2 C3 C4 C5 -0.5(5) no . . . . C3 C4 C5 C6 -0.3(5) no . . . . C4 C5 C6 C1 1.1(5) no . . . . P1 C7 C8 C9 -177.07(18) no . . . . P1 C7 C12 C11 176.81(18) no . . . . C8 C7 C12 C11 -1.6(4) no . . . . C12 C7 C8 C9 1.3(4) no . . . . C7 C8 C9 C10 -0.3(5) no . . . . C8 C9 C10 C11 -0.4(6) no . . . . C9 C10 C11 C12 0.1(6) no . . . . C10 C11 C12 C7 0.9(5) no . . . . P1 C13 C14 O1 -2.8(2) no . . . . P1 C13 C14 C15 -179.34(10) no . . . . P1 C13 C18 C17 -179.66(11) no . . . . C14 C13 C18 C17 1.5(3) no . . . . C18 C13 C14 O1 176.05(14) no . . . . C18 C13 C14 C15 -0.5(3) no . . . . O1 C14 C15 C16 -177.67(13) no . . . . C13 C14 C15 C16 -1.2(3) no . . . . C14 C15 C16 C17 1.8(3) no . . . . C15 C16 C17 C18 -0.8(3) no . . . . C16 C17 C18 C13 -0.9(3) no . . . . P2 C19 C20 O1 5.4(4) no . . . . P2 C19 C20 C21 -176.51(18) no . . . . P2 C19 C24 C23 175.58(18) no . . . . C20 C19 C24 C23 0.2(4) no . . . . C24 C19 C20 O1 -178.9(3) no . . . . C24 C19 C20 C21 -0.8(4) no . . . . O1 C20 C21 C22 178.9(3) no . . . . C19 C20 C21 C22 1.0(5) no . . . . C20 C21 C22 C23 -0.5(5) no . . . . C21 C22 C23 C24 -0.1(5) no . . . . C22 C23 C24 C19 0.2(5) no . . . . P2 C25 C26 C27 179.76(10) no . . . . P2 C25 C30 C29 179.59(11) no . . . . C26 C25 C30 C29 0.6(3) no . . . . C30 C25 C26 C27 -1.2(3) no . . . . C25 C26 C27 C28 1.0(3) no . . . . C26 C27 C28 C29 -0.1(3) no . . . . C27 C28 C29 C30 -0.4(3) no . . . . C28 C29 C30 C25 0.2(3) no . . . . P2 C31 C32 C33 -177.22(16) no . . . . P2 C31 C36 C35 176.92(15) no . . . . C32 C31 C36 C35 0.5(4) no . . . . C36 C31 C32 C33 -0.5(4) no . . . . C31 C32 C33 C34 0.4(4) no . . . . C32 C33 C34 C35 -0.2(4) no . . . . C33 C34 C35 C36 0.2(4) no . . . . C34 C35 C36 C31 -0.3(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cu1 O1 3.0556(18) no . . Cu1 C6 3.446(3) no . . P1 O1 2.983(3) no . . P2 O1 2.8427(19) no . . O1 C31 3.268(3) no . . O1 C36 3.205(4) no . . C1 C4 2.779(3) no . . C1 C8 3.162(4) no . . C1 C20 3.574(5) no . . C2 C5 2.783(5) no . . C2 C13 3.129(4) no . . C3 C6 2.784(4) no . . C7 C10 2.789(5) no . . C7 C18 3.058(4) no . . C8 C11 2.794(3) no . . C8 C18 3.518(5) no . . C9 C12 2.776(5) no . . C12 C13 3.600(4) no . . C13 C16 2.803(4) no . . C13 C20 3.296(4) no . . C14 C17 2.760(4) no . . C14 C19 3.590(4) no . . C14 C21 2.885(3) no . . C15 C18 2.788(5) no . . C15 C20 3.200(4) no . . C15 C21 3.250(4) no . . C19 C22 2.800(3) no . . C19 C30 3.536(4) no . . C19 C36 3.139(4) no . . C20 C23 2.762(3) no . . C20 C31 3.516(3) no . . C20 C36 3.404(4) no . . C21 C24 2.797(4) no . . C24 C25 3.152(3) no . . C24 C30 3.438(4) no . . C25 C28 2.784(4) no . . C25 C32 3.337(4) no . . C26 C29 2.782(4) no . . C27 C30 2.785(5) no . . C30 C31 3.220(4) no . . C30 C32 3.596(3) no . . C31 C34 2.790(4) no . . C32 C35 2.778(5) no . . C33 C36 2.784(3) no . . Cu1 C16 3.550(3) no . 2_565 Cl1 C28 3.560(2) no . 2_556 Cl1 C29 3.5038(19) no . 2_556 Cl2 C16 3.573(3) no . 2_666 F1 C26 3.359(4) no . . F1 C27 3.306(4) no . . F2 C23 3.542(3) no . 2_666 F2 C33 3.187(4) no . 1_655 F2 C34 3.346(4) no . 1_655 F2 C38 3.243(5) no . 2_555 F3 C15 3.168(4) no . 1_545 F3 C16 3.302(4) no . 1_545 F3 C37 3.526(4) no . 2_555 F3 C38 3.321(5) no . 2_555 F4 C11 3.460(3) no . 2_555 F4 C27 3.426(4) no . . F4 C28 3.261(4) no . 2_556 F4 C29 3.368(4) no . 2_556 F5 C6 3.489(3) no . . F5 C26 3.459(4) no . . F5 C38 3.323(5) no . 2_555 F6 C21 3.350(4) no . 1_545 F6 C22 3.412(4) no . 1_545 F6 C39 3.175(6) no . 2_656 O1 C17 3.488(3) no . 2_565 N1 C16 3.572(4) no . 2_565 C4 C5 3.561(5) no . 2_666 C5 C4 3.561(5) no . 2_666 C5 C5 3.570(4) no . 2_666 C6 F5 3.489(3) no . . C11 F4 3.460(3) no . 2_555 C11 C37 3.557(5) no . 2_555 C12 C38 3.594(6) no . 2_555 C13 C15 3.555(3) no . 2_565 C15 F3 3.168(4) no . 1_565 C15 C13 3.555(3) no . 2_565 C16 Cu1 3.550(3) no . 2_565 C16 Cl2 3.573(3) no . 2_666 C16 F3 3.302(4) no . 1_565 C16 N1 3.572(4) no . 2_565 C17 O1 3.488(3) no . 2_565 C21 F6 3.350(4) no . 1_565 C22 F6 3.412(4) no . 1_565 C23 F2 3.542(3) no . 2_666 C26 F1 3.359(4) no . . C26 F5 3.459(4) no . . C27 F1 3.306(4) no . . C27 F4 3.426(4) no . . C28 Cl1 3.560(2) no . 2_556 C28 F4 3.261(4) no . 2_556 C29 Cl1 3.5038(19) no . 2_556 C29 F4 3.368(4) no . 2_556 C33 F2 3.187(4) no . 1_455 C34 F2 3.346(4) no . 1_455 C37 F3 3.526(4) no . 2_555 C37 C11 3.557(5) no . 2_555 C38 F2 3.243(5) no . 2_555 C38 F3 3.321(5) no . 2_555 C38 F5 3.323(5) no . 2_555 C38 C12 3.594(6) no . 2_555 C39 F6 3.175(6) no . 2_656 Cu1 H6 2.9895 no . . Cu1 H12 3.3162 no . . Cu1 H26 3.0741 no . . Cu1 H32 3.5122 no . . P1 H2 2.9582 no . . P1 H6 2.8078 no . . P1 H8 2.9538 no . . P1 H12 2.8304 no . . P1 H18 2.9474 no . . P2 H24 2.9767 no . . P2 H26 2.8303 no . . P2 H30 2.9345 no . . P2 H32 2.8232 no . . P2 H36 2.9564 no . . O1 H15 2.5821 no . . O1 H21 2.6601 no . . O1 H36 2.7862 no . . N1 H12 3.1033 no . . N1 H32 3.2792 no . . N1 H38A 3.0415 no . . N1 H38B 3.0609 no . . N1 H38C 3.0636 no . . C1 H3 3.2693 no . . C1 H5 3.2727 no . . C1 H8 2.7260 no . . C2 H4 3.2649 no . . C2 H6 3.2739 no . . C2 H8 3.0124 no . . C3 H5 3.2604 no . . C4 H2 3.2652 no . . C4 H6 3.2595 no . . C5 H3 3.2609 no . . C6 H2 3.2752 no . . C6 H4 3.2581 no . . C6 H8 3.4070 no . . C7 H6 3.5724 no . . C7 H9 3.2723 no . . C7 H11 3.2817 no . . C7 H18 2.5875 no . . C8 H10 3.2686 no . . C8 H12 3.2723 no . . C8 H18 2.8180 no . . C9 H11 3.2623 no . . C9 H18 3.5517 no . . C10 H8 3.2691 no . . C10 H12 3.2613 no . . C11 H9 3.2602 no . . C12 H8 3.2753 no . . C12 H10 3.2626 no . . C12 H18 3.2067 no . . C13 H2 2.6838 no . . C13 H15 3.2924 no . . C13 H17 3.2827 no . . C13 H21 3.5935 no . . C14 H2 3.2313 no . . C14 H16 3.2493 no . . C14 H18 3.2564 no . . C14 H21 2.6457 no . . C15 H17 3.2661 no . . C15 H21 2.6702 no . . C16 H18 3.2599 no . . C17 H15 3.2694 no . . C18 H2 3.0736 no . . C18 H16 3.2616 no . . C19 H21 3.2959 no . . C19 H23 3.2791 no . . C19 H30 3.4300 no . . C19 H36 2.6749 no . . C20 H15 3.2059 no . . C20 H22 3.2481 no . . C20 H24 3.2627 no . . C20 H36 2.7483 no . . C21 H2 3.4537 no . . C21 H15 3.1610 no . . C21 H23 3.2742 no . . C22 H24 3.2633 no . . C23 H21 3.2789 no . . C24 H22 3.2626 no . . C24 H30 3.3517 no . . C24 H36 3.5172 no . . C25 H24 2.6971 no . . C25 H27 3.2771 no . . C25 H29 3.2762 no . . C25 H32 3.1021 no . . C26 H24 3.5086 no . . C26 H28 3.2585 no . . C26 H30 3.2710 no . . C27 H29 3.2630 no . . C28 H26 3.2579 no . . C28 H30 3.2633 no . . C29 H27 3.2639 no . . C30 H24 2.7712 no . . C30 H26 3.2704 no . . C30 H28 3.2625 no . . C30 H32 3.5233 no . . C31 H30 2.8820 no . . C31 H33 3.2773 no . . C31 H35 3.2768 no . . C32 H30 3.3779 no . . C32 H34 3.2600 no . . C32 H36 3.2688 no . . C33 H35 3.2586 no . . C34 H32 3.2592 no . . C34 H36 3.2690 no . . C35 H33 3.2582 no . . C36 H30 3.4385 no . . C36 H32 3.2663 no . . C36 H34 3.2709 no . . C37 H12 3.4532 no . . C37 H32 3.5724 no . . H2 H3 2.3476 no . . H2 H8 3.1326 no . . H2 H18 3.3062 no . . H2 H21 3.3039 no . . H3 H4 2.3344 no . . H4 H5 2.3285 no . . H5 H6 2.3394 no . . H6 H26 2.9122 no . . H8 H9 2.3457 no . . H8 H18 3.0273 no . . H9 H10 2.3268 no . . H10 H11 2.3395 no . . H11 H12 2.3435 no . . H15 H16 2.3467 no . . H15 H21 2.5979 no . . H16 H17 2.3322 no . . H17 H18 2.3338 no . . H21 H22 2.3510 no . . H22 H23 2.3358 no . . H23 H24 2.3309 no . . H24 H30 2.8024 no . . H26 H27 2.3429 no . . H27 H28 2.3304 no . . H28 H29 2.3343 no . . H29 H30 2.3439 no . . H30 H32 3.5510 no . . H32 H33 2.3364 no . . H33 H34 2.3340 no . . H34 H35 2.3306 no . . H35 H36 2.3536 no . . Cu1 H16 2.9604 no . 2_565 Cl1 H3 3.2397 no . 2_666 Cl1 H10 2.9411 no . 1_556 Cl1 H27 3.0711 no . . Cl1 H28 3.5323 no . . Cl1 H32 3.1329 no . 2_556 Cl2 H2 3.0537 no . 2_666 Cl2 H9 3.5821 no . 1_556 Cl2 H10 3.2560 no . 1_556 Cl2 H21 3.2839 no . 2_666 Cl2 H33 3.2228 no . 2_556 P3 H6 3.5982 no . . P3 H26 3.4605 no . . P3 H27 3.5698 no . . P3 H38A 3.3201 no . 2_555 F1 H3 3.2767 no . 2_666 F1 H4 3.4815 no . 2_666 F1 H5 3.0614 no . . F1 H6 3.1887 no . . F1 H22 3.2190 no . 2_666 F1 H23 3.4023 no . 2_666 F1 H26 2.8256 no . . F1 H27 2.7140 no . . F1 H39A 3.5309 no . . F2 H5 3.4189 no . . F2 H6 3.2274 no . . F2 H22 3.4680 no . 2_666 F2 H23 2.7467 no . 2_666 F2 H33 2.7081 no . 1_655 F2 H34 3.0147 no . 1_655 F2 H38A 2.4886 no . 2_555 F2 H38C 3.1521 no . 2_555 F2 H39B 2.8646 no . 2_656 F3 H11 3.4385 no . 2_555 F3 H12 2.9880 no . 2_555 F3 H15 2.6867 no . 1_545 F3 H16 2.9210 no . 1_545 F3 H21 3.1565 no . 1_545 F3 H38A 2.6498 no . 2_555 F3 H38C 3.4365 no . 2_555 F4 H11 2.5930 no . 2_555 F4 H26 3.2162 no . . F4 H27 2.7025 no . . F4 H28 2.7082 no . 2_556 F4 H29 2.9212 no . 2_556 F5 H6 2.5609 no . . F5 H11 3.2066 no . 2_555 F5 H26 2.5662 no . . F5 H38A 3.0752 no . 2_555 F5 H38C 2.7793 no . 2_555 F6 H21 2.7685 no . 1_545 F6 H22 2.8842 no . 1_545 F6 H22 2.9091 no . 2_666 F6 H39A 3.3940 no . . F6 H39A 2.8980 no . 2_656 F6 H39B 2.6923 no . 2_656 O1 H17 3.5315 no . 2_565 N1 H16 2.6605 no . 2_565 C2 H9 3.2784 no . 2_665 C3 H10 3.4528 no . 2_665 C3 H35 3.4844 no . 1_655 C4 H5 3.1381 no . 2_666 C4 H24 3.2325 no . 2_666 C4 H35 3.2046 no . 1_655 C5 H4 3.3287 no . 2_666 C5 H5 3.3502 no . 2_666 C5 H23 3.3216 no . 2_666 C5 H24 3.4227 no . 2_666 C5 H34 3.2534 no . 1_655 C5 H35 3.4612 no . 1_655 C6 H34 3.1560 no . 1_655 C7 H38B 3.4777 no . 2_555 C7 H38C 2.9101 no . 2_555 C8 H8 3.4469 no . 2_665 C8 H9 3.2620 no . 2_665 C8 H34 3.3413 no . 1_655 C8 H38B 3.1498 no . 2_555 C8 H38C 3.1584 no . 2_555 C9 H2 3.4427 no . 2_665 C9 H8 3.1363 no . 2_665 C9 H38B 2.8892 no . 2_555 C9 H38C 3.5248 no . 2_555 C10 H28 3.4461 no . 1_554 C10 H38B 2.9872 no . 2_555 C11 H28 3.2318 no . 1_554 C11 H38B 3.3181 no . 2_555 C11 H38C 3.4372 no . 2_555 C12 H15 3.1436 no . 2_565 C12 H38B 3.5360 no . 2_555 C12 H38C 3.0459 no . 2_555 C15 H12 3.2326 no . 2_565 C16 H12 3.3683 no . 2_565 C18 H9 3.2141 no . 2_665 C18 H15 3.5663 no . 2_565 C19 H30 3.3150 no . 2_566 C20 H29 3.4304 no . 2_566 C21 H29 3.2304 no . 2_566 C21 H39A 3.2024 no . 2_666 C22 H29 3.5049 no . 2_566 C22 H30 3.5715 no . 2_566 C22 H39A 3.1100 no . 2_666 C22 H39B 3.3462 no . 1_565 C23 H5 2.8695 no . 2_666 C23 H30 3.0906 no . 2_566 C23 H39B 3.5073 no . 1_565 C24 H4 3.1963 no . 2_666 C24 H5 3.1146 no . 2_666 C24 H30 2.9390 no . 2_566 C25 H4 3.2619 no . 2_666 C26 H4 2.8825 no . 2_666 C27 H3 3.0751 no . 2_666 C27 H4 3.1055 no . 2_666 C27 H28 3.2831 no . 2_556 C28 H3 3.4129 no . 2_666 C28 H11 3.5027 no . 1_556 C28 H27 3.2220 no . 2_556 C29 H36 2.9593 no . 2_566 C30 H36 3.0591 no . 2_566 C31 H17 2.8958 no . 2_565 C32 H17 2.9156 no . 2_565 C32 H23 3.4364 no . 2_566 C32 H39B 3.5090 no . 2_556 C33 H17 2.9832 no . 2_565 C33 H23 2.9903 no . 2_566 C33 H38A 3.2651 no . 2_455 C33 H38B 3.5829 no . 2_455 C33 H39B 3.3306 no . 2_556 C34 H17 3.0157 no . 2_565 C34 H23 2.9110 no . 2_566 C34 H38A 3.5024 no . 2_455 C34 H38B 3.5089 no . 2_455 C35 H17 2.9884 no . 2_565 C35 H18 3.4722 no . 2_565 C35 H23 3.2911 no . 2_566 C35 H24 3.0301 no . 2_566 C36 H17 2.9245 no . 2_565 C36 H24 3.1147 no . 2_566 C36 H29 3.4477 no . 2_566 C36 H30 3.3972 no . 2_566 C37 H16 2.8689 no . 2_565 C38 H33 3.2186 no . 2_455 C38 H34 3.1778 no . 2_455 C39 H3 3.4820 no . 2_666 C39 H21 3.4196 no . 2_666 C39 H22 3.4910 no . 1_545 C39 H22 3.5291 no . 2_666 C39 H32 3.4907 no . 2_556 C39 H33 3.4797 no . 2_556 H2 Cl2 3.0537 no . 2_666 H2 C9 3.4427 no . 2_665 H2 H9 2.7200 no . 2_665 H2 H10 3.2217 no . 2_665 H2 H39A 3.4181 no . 2_666 H3 Cl1 3.2397 no . 2_666 H3 F1 3.2767 no . 2_666 H3 C27 3.0751 no . 2_666 H3 C28 3.4129 no . 2_666 H3 C39 3.4820 no . 2_666 H3 H10 2.9218 no . 2_665 H3 H27 2.8547 no . 2_666 H3 H28 3.4404 no . 2_666 H3 H39A 3.0893 no . 2_666 H4 F1 3.4815 no . 2_666 H4 C5 3.3287 no . 2_666 H4 C24 3.1963 no . 2_666 H4 C25 3.2619 no . 2_666 H4 C26 2.8825 no . 2_666 H4 C27 3.1055 no . 2_666 H4 H5 3.0259 no . 2_666 H4 H24 2.6718 no . 2_666 H4 H26 3.0604 no . 2_666 H4 H27 3.3965 no . 2_666 H4 H35 3.3686 no . 1_655 H5 F1 3.0614 no . . H5 F2 3.4189 no . . H5 C4 3.1381 no . 2_666 H5 C5 3.3502 no . 2_666 H5 C23 2.8695 no . 2_666 H5 C24 3.1146 no . 2_666 H5 H4 3.0259 no . 2_666 H5 H5 3.3918 no . 2_666 H5 H23 2.6067 no . 2_666 H5 H24 3.0441 no . 2_666 H5 H34 3.3746 no . 1_655 H6 P3 3.5982 no . . H6 F1 3.1887 no . . H6 F2 3.2274 no . . H6 F5 2.5609 no . . H6 H34 3.2300 no . 1_655 H6 H38C 3.1377 no . 2_555 H8 C8 3.4469 no . 2_665 H8 C9 3.1363 no . 2_665 H8 H8 3.2842 no . 2_665 H8 H9 2.7038 no . 2_665 H8 H34 2.9582 no . 1_655 H8 H35 3.4385 no . 1_655 H8 H38C 3.5887 no . 2_555 H9 Cl2 3.5821 no . 1_554 H9 C2 3.2784 no . 2_665 H9 C8 3.2620 no . 2_665 H9 C18 3.2141 no . 2_665 H9 H2 2.7200 no . 2_665 H9 H8 2.7038 no . 2_665 H9 H18 2.8126 no . 2_665 H9 H38B 3.2298 no . 2_555 H10 Cl1 2.9411 no . 1_554 H10 Cl2 3.2560 no . 1_554 H10 C3 3.4528 no . 2_665 H10 H2 3.2217 no . 2_665 H10 H3 2.9218 no . 2_665 H10 H28 3.0553 no . 1_554 H10 H38B 3.3819 no . 2_555 H11 F3 3.4385 no . 2_555 H11 F4 2.5930 no . 2_555 H11 F5 3.2066 no . 2_555 H11 C28 3.5027 no . 1_554 H11 H28 2.6374 no . 1_554 H12 F3 2.9880 no . 2_555 H12 C15 3.2326 no . 2_565 H12 C16 3.3683 no . 2_565 H12 H15 2.5967 no . 2_565 H12 H16 2.8725 no . 2_565 H12 H38C 3.4151 no . 2_555 H15 F3 2.6867 no . 1_565 H15 C12 3.1436 no . 2_565 H15 C18 3.5663 no . 2_565 H15 H12 2.5967 no . 2_565 H16 Cu1 2.9604 no . 2_565 H16 F3 2.9210 no . 1_565 H16 N1 2.6605 no . 2_565 H16 C37 2.8689 no . 2_565 H16 H12 2.8725 no . 2_565 H16 H38A 3.2690 no . 2_565 H17 O1 3.5315 no . 2_565 H17 C31 2.8958 no . 2_565 H17 C32 2.9156 no . 2_565 H17 C33 2.9832 no . 2_565 H17 C34 3.0157 no . 2_565 H17 C35 2.9884 no . 2_565 H17 C36 2.9245 no . 2_565 H17 H32 3.4458 no . 2_565 H17 H33 3.5463 no . 2_565 H17 H34 3.5898 no . 2_565 H17 H35 3.5530 no . 2_565 H17 H36 3.4594 no . 2_565 H18 C35 3.4722 no . 2_565 H18 H9 2.8126 no . 2_665 H18 H35 3.4028 no . 2_565 H21 Cl2 3.2839 no . 2_666 H21 F3 3.1565 no . 1_565 H21 F6 2.7685 no . 1_565 H21 C39 3.4196 no . 2_666 H21 H29 3.4342 no . 2_566 H21 H39A 2.7835 no . 2_666 H22 F1 3.2190 no . 2_666 H22 F2 3.4680 no . 2_666 H22 F6 2.8842 no . 1_565 H22 F6 2.9091 no . 2_666 H22 C39 3.4910 no . 1_565 H22 C39 3.5291 no . 2_666 H22 H39A 3.4295 no . 1_565 H22 H39A 2.5833 no . 2_666 H22 H39B 2.7529 no . 1_565 H23 F1 3.4023 no . 2_666 H23 F2 2.7467 no . 2_666 H23 C5 3.3216 no . 2_666 H23 C32 3.4364 no . 2_566 H23 C33 2.9903 no . 2_566 H23 C34 2.9110 no . 2_566 H23 C35 3.2911 no . 2_566 H23 H5 2.6067 no . 2_666 H23 H30 3.3962 no . 2_566 H23 H33 3.2926 no . 2_566 H23 H34 3.1732 no . 2_566 H23 H39B 3.0737 no . 1_565 H24 C4 3.2325 no . 2_666 H24 C5 3.4227 no . 2_666 H24 C35 3.0301 no . 2_566 H24 C36 3.1147 no . 2_566 H24 H4 2.6718 no . 2_666 H24 H5 3.0441 no . 2_666 H24 H30 3.1587 no . 2_566 H24 H35 3.1017 no . 2_566 H24 H36 3.2431 no . 2_566 H26 P3 3.4605 no . . H26 F1 2.8256 no . . H26 F4 3.2162 no . . H26 F5 2.5662 no . . H26 H4 3.0604 no . 2_666 H27 Cl1 3.0711 no . . H27 P3 3.5698 no . . H27 F1 2.7140 no . . H27 F4 2.7025 no . . H27 C28 3.2220 no . 2_556 H27 H3 2.8547 no . 2_666 H27 H4 3.3965 no . 2_666 H27 H27 3.5321 no . 2_556 H27 H28 2.8369 no . 2_556 H28 Cl1 3.5323 no . . H28 F4 2.7082 no . 2_556 H28 C10 3.4461 no . 1_556 H28 C11 3.2318 no . 1_556 H28 C27 3.2831 no . 2_556 H28 H3 3.4404 no . 2_666 H28 H10 3.0553 no . 1_556 H28 H11 2.6374 no . 1_556 H28 H27 2.8369 no . 2_556 H29 F4 2.9212 no . 2_556 H29 C20 3.4304 no . 2_566 H29 C21 3.2304 no . 2_566 H29 C22 3.5049 no . 2_566 H29 C36 3.4477 no . 2_566 H29 H21 3.4342 no . 2_566 H29 H36 2.5753 no . 2_566 H30 C19 3.3150 no . 2_566 H30 C22 3.5715 no . 2_566 H30 C23 3.0906 no . 2_566 H30 C24 2.9390 no . 2_566 H30 C36 3.3972 no . 2_566 H30 H23 3.3962 no . 2_566 H30 H24 3.1587 no . 2_566 H30 H30 3.5398 no . 2_566 H30 H36 2.7607 no . 2_566 H32 Cl1 3.1329 no . 2_556 H32 C39 3.4907 no . 2_556 H32 H17 3.4458 no . 2_565 H32 H39B 3.2713 no . 2_556 H33 Cl2 3.2228 no . 2_556 H33 F2 2.7081 no . 1_455 H33 C38 3.2186 no . 2_455 H33 C39 3.4797 no . 2_556 H33 H17 3.5463 no . 2_565 H33 H23 3.2926 no . 2_566 H33 H38A 2.5159 no . 2_455 H33 H38B 3.1004 no . 2_455 H33 H39B 2.9378 no . 2_556 H34 F2 3.0147 no . 1_455 H34 C5 3.2534 no . 1_455 H34 C6 3.1560 no . 1_455 H34 C8 3.3413 no . 1_455 H34 C38 3.1778 no . 2_455 H34 H5 3.3746 no . 1_455 H34 H6 3.2300 no . 1_455 H34 H8 2.9582 no . 1_455 H34 H17 3.5898 no . 2_565 H34 H23 3.1732 no . 2_566 H34 H38A 3.0036 no . 2_455 H34 H38B 2.9506 no . 2_455 H34 H38C 3.0376 no . 2_455 H35 C3 3.4844 no . 1_455 H35 C4 3.2046 no . 1_455 H35 C5 3.4612 no . 1_455 H35 H4 3.3686 no . 1_455 H35 H8 3.4385 no . 1_455 H35 H17 3.5530 no . 2_565 H35 H18 3.4028 no . 2_565 H35 H24 3.1017 no . 2_566 H36 C29 2.9593 no . 2_566 H36 C30 3.0591 no . 2_566 H36 H17 3.4594 no . 2_565 H36 H24 3.2431 no . 2_566 H36 H29 2.5753 no . 2_566 H36 H30 2.7607 no . 2_566 H38A P3 3.3201 no . 2_555 H38A F2 2.4886 no . 2_555 H38A F3 2.6498 no . 2_555 H38A F5 3.0752 no . 2_555 H38A C33 3.2651 no . 2_455 H38A C34 3.5024 no . 2_455 H38A H16 3.2690 no . 2_565 H38A H33 2.5159 no . 2_455 H38A H34 3.0036 no . 2_455 H38B C7 3.4777 no . 2_555 H38B C8 3.1498 no . 2_555 H38B C9 2.8892 no . 2_555 H38B C10 2.9872 no . 2_555 H38B C11 3.3181 no . 2_555 H38B C12 3.5360 no . 2_555 H38B C33 3.5829 no . 2_455 H38B C34 3.5089 no . 2_455 H38B H9 3.2298 no . 2_555 H38B H10 3.3819 no . 2_555 H38B H33 3.1004 no . 2_455 H38B H34 2.9506 no . 2_455 H38C F2 3.1521 no . 2_555 H38C F3 3.4365 no . 2_555 H38C F5 2.7793 no . 2_555 H38C C7 2.9101 no . 2_555 H38C C8 3.1584 no . 2_555 H38C C9 3.5248 no . 2_555 H38C C11 3.4372 no . 2_555 H38C C12 3.0459 no . 2_555 H38C H6 3.1377 no . 2_555 H38C H8 3.5887 no . 2_555 H38C H12 3.4151 no . 2_555 H38C H34 3.0376 no . 2_455 H39A F1 3.5309 no . . H39A F6 3.3940 no . . H39A F6 2.8980 no . 2_656 H39A C21 3.2024 no . 2_666 H39A C22 3.1100 no . 2_666 H39A H2 3.4181 no . 2_666 H39A H3 3.0893 no . 2_666 H39A H21 2.7835 no . 2_666 H39A H22 3.4295 no . 1_545 H39A H22 2.5833 no . 2_666 H39B F2 2.8646 no . 2_656 H39B F6 2.6923 no . 2_656 H39B C22 3.3462 no . 1_545 H39B C23 3.5073 no . 1_545 H39B C32 3.5090 no . 2_556 H39B C33 3.3306 no . 2_556 H39B H22 2.7529 no . 1_545 H39B H23 3.0737 no . 1_545 H39B H32 3.2713 no . 2_556 H39B H33 2.9378 no . 2_556 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 939002' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_Cu(POP)2 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C73 H58 Cl2 Cu F6 O2 P5' _chemical_formula_moiety 'C72 H56 Cu O2 P4, F6 P, C H2 Cl2' _chemical_formula_weight 1370.57 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 13.2668(3) _cell_length_b 14.2781(3) _cell_length_c 18.6164(4) _cell_angle_alpha 105.9004(7) _cell_angle_beta 97.1490(7) _cell_angle_gamma 91.2961(7) _cell_volume 3359.19(11) _cell_formula_units_Z 2 _cell_measurement_reflns_used 49155 _cell_measurement_theta_min 3.06 _cell_measurement_theta_max 27.49 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.070 _exptl_crystal_density_diffrn 1.355 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1408.00 _exptl_absorpt_coefficient_mu 0.585 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.808 _exptl_absorpt_correction_T_max 0.960 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 58352 _diffrn_reflns_av_R_equivalents 0.0258 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 15400 _reflns_number_gt 13734 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0479 _refine_ls_wR_factor_ref 0.1330 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 15400 _refine_ls_number_parameters 802 _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0768P)^2^+2.2629P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 1.460 _refine_diff_density_min -0.820 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.3201 1.2651 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Cu1 Cu 0.224425(17) 0.265595(16) 0.755337(13) 0.02062(7) Uani 1.0 2 d . . . Cl1 Cl 0.09704(11) 0.31910(10) 0.29684(8) 0.0996(4) Uani 1.0 2 d . . . Cl2 Cl 0.22899(11) 0.49438(13) 0.36560(8) 0.1141(5) Uani 1.0 2 d . . . P1 P 0.13365(4) 0.15102(3) 0.65718(3) 0.01944(10) Uani 1.0 2 d . . . P2 P 0.38944(4) 0.23460(3) 0.78176(3) 0.01967(11) Uani 1.0 2 d . . . P3 P 0.15890(4) 0.41350(3) 0.79141(3) 0.02061(11) Uani 1.0 2 d . . . P4 P 0.07267(4) 0.10332(4) 0.86018(3) 0.02507(12) Uani 1.0 2 d . . . P5 P 0.52580(5) -0.22769(5) 0.74316(4) 0.03866(15) Uani 1.0 2 d . . . F1 F 0.45840(15) -0.27771(14) 0.78936(12) 0.0651(6) Uani 1.0 2 d . . . F2 F 0.54384(13) -0.33317(12) 0.68939(10) 0.0497(4) Uani 1.0 2 d . . . F3 F 0.62496(14) -0.23531(15) 0.79833(11) 0.0609(5) Uani 1.0 2 d . . . F4 F 0.50869(16) -0.12231(13) 0.79649(14) 0.0720(6) Uani 1.0 2 d . . . F5 F 0.42585(14) -0.22220(16) 0.68722(15) 0.0742(7) Uani 1.0 2 d . . . F6 F 0.59281(13) -0.17849(13) 0.69614(11) 0.0564(5) Uani 1.0 2 d . . . O1 O 0.29576(10) 0.04434(10) 0.72218(8) 0.0220(3) Uani 1.0 2 d . . . O2 O 0.11324(11) 0.32181(12) 0.89870(10) 0.0329(4) Uani 1.0 2 d . . . C1 C 0.18995(15) 0.14867(15) 0.57220(11) 0.0232(4) Uani 1.0 2 d . . . C2 C 0.19244(16) 0.06416(17) 0.51323(12) 0.0299(5) Uani 1.0 2 d . . . C3 C 0.23273(18) 0.0690(2) 0.44856(13) 0.0386(6) Uani 1.0 2 d . . . C4 C 0.2706(2) 0.1564(3) 0.44252(15) 0.0451(7) Uani 1.0 2 d . . . C5 C 0.2683(3) 0.2408(3) 0.50041(16) 0.0459(6) Uani 1.0 2 d . . . C6 C 0.22887(18) 0.23673(17) 0.56526(13) 0.0331(5) Uani 1.0 2 d . . . C7 C 0.00058(14) 0.17434(14) 0.63275(11) 0.0223(4) Uani 1.0 2 d . . . C8 C -0.03761(16) 0.18732(16) 0.56331(12) 0.0281(5) Uani 1.0 2 d . . . C9 C -0.13883(18) 0.20874(18) 0.54907(14) 0.0359(5) Uani 1.0 2 d . . . C10 C -0.20224(17) 0.21618(18) 0.60386(15) 0.0378(6) Uani 1.0 2 d . . . C11 C -0.16541(17) 0.20235(17) 0.67313(14) 0.0348(5) Uani 1.0 2 d . . . C12 C -0.06438(16) 0.18272(16) 0.68810(12) 0.0282(5) Uani 1.0 2 d . . . C13 C 0.12585(15) 0.02287(14) 0.65742(11) 0.0219(4) Uani 1.0 2 d . . . C14 C 0.21041(15) -0.01775(14) 0.68727(11) 0.0222(4) Uani 1.0 2 d . . . C15 C 0.20842(17) -0.11407(15) 0.68909(12) 0.0270(4) Uani 1.0 2 d . . . C16 C 0.11815(18) -0.17180(15) 0.66133(12) 0.0300(5) Uani 1.0 2 d . . . C17 C 0.03316(17) -0.13345(15) 0.63203(12) 0.0286(5) Uani 1.0 2 d . . . C18 C 0.03698(16) -0.03681(15) 0.62945(11) 0.0253(4) Uani 1.0 2 d . . . C19 C 0.43648(15) 0.13733(14) 0.71061(11) 0.0226(4) Uani 1.0 2 d . . . C20 C 0.37733(15) 0.04920(14) 0.68365(11) 0.0224(4) Uani 1.0 2 d . . . C21 C 0.40203(17) -0.02600(15) 0.62508(12) 0.0296(5) Uani 1.0 2 d . . . C22 C 0.4887(2) -0.01354(18) 0.59336(15) 0.0387(6) Uani 1.0 2 d . . . C23 C 0.54931(19) 0.07250(18) 0.61945(16) 0.0404(6) Uani 1.0 2 d . . . C24 C 0.52342(17) 0.14770(16) 0.67772(14) 0.0317(5) Uani 1.0 2 d . . . C25 C 0.41924(14) 0.20426(14) 0.87046(11) 0.0217(4) Uani 1.0 2 d . . . C26 C 0.48189(15) 0.12963(15) 0.87877(12) 0.0259(4) Uani 1.0 2 d . . . C27 C 0.50013(16) 0.10894(17) 0.94798(13) 0.0302(5) Uani 1.0 2 d . . . C28 C 0.45631(17) 0.16264(17) 1.00934(13) 0.0315(5) Uani 1.0 2 d . . . C29 C 0.39339(17) 0.23662(16) 1.00158(12) 0.0300(5) Uani 1.0 2 d . . . C30 C 0.37439(15) 0.25748(15) 0.93245(12) 0.0251(4) Uani 1.0 2 d . . . C31 C 0.47413(14) 0.34013(14) 0.78939(11) 0.0223(4) Uani 1.0 2 d . . . C32 C 0.54576(15) 0.38085(15) 0.85213(12) 0.0263(4) Uani 1.0 2 d . . . C33 C 0.59751(16) 0.46980(16) 0.85976(14) 0.0311(5) Uani 1.0 2 d . . . C34 C 0.57910(18) 0.51784(16) 0.80488(15) 0.0355(5) Uani 1.0 2 d . . . C35 C 0.5098(2) 0.47634(18) 0.74079(15) 0.0398(6) Uani 1.0 2 d . . . C36 C 0.45680(18) 0.38873(17) 0.73365(13) 0.0323(5) Uani 1.0 2 d . . . C37 C 0.22010(15) 0.51169(14) 0.87100(11) 0.0216(4) Uani 1.0 2 d . . . C38 C 0.16477(17) 0.58813(15) 0.90758(12) 0.0272(4) Uani 1.0 2 d . . . C39 C 0.21522(19) 0.66685(15) 0.96310(12) 0.0305(5) Uani 1.0 2 d . . . C40 C 0.31940(19) 0.66948(16) 0.98287(12) 0.0325(5) Uani 1.0 2 d . . . C41 C 0.37381(19) 0.59268(18) 0.94801(14) 0.0372(6) Uani 1.0 2 d . . . C42 C 0.32393(16) 0.51398(16) 0.89235(13) 0.0308(5) Uani 1.0 2 d . . . C43 C 0.14878(16) 0.47012(14) 0.71389(11) 0.0248(4) Uani 1.0 2 d . . . C44 C 0.21951(17) 0.54465(17) 0.71491(13) 0.0310(5) Uani 1.0 2 d . . . C45 C 0.2214(2) 0.5786(2) 0.65179(15) 0.0413(6) Uani 1.0 2 d . . . C46 C 0.1531(3) 0.5388(2) 0.58723(15) 0.0447(6) Uani 1.0 2 d . . . C47 C 0.0822(2) 0.46520(19) 0.58599(14) 0.0411(6) Uani 1.0 2 d . . . C48 C 0.08043(18) 0.43007(16) 0.64844(13) 0.0319(5) Uani 1.0 2 d . . . C49 C 0.03158(15) 0.40242(14) 0.81603(12) 0.0247(4) Uani 1.0 2 d . . . C50 C 0.02301(15) 0.35344(14) 0.87066(13) 0.0274(5) Uani 1.0 2 d . . . C51 C -0.06950(17) 0.33704(16) 0.89358(15) 0.0336(5) Uani 1.0 2 d . . . C52 C -0.15642(17) 0.37059(16) 0.86091(15) 0.0352(5) Uani 1.0 2 d . . . C53 C -0.15025(16) 0.42013(16) 0.80736(14) 0.0330(5) Uani 1.0 2 d . . . C54 C -0.05632(16) 0.43666(15) 0.78525(13) 0.0295(5) Uani 1.0 2 d . . . C55 C 0.10900(15) 0.18757(15) 0.95433(12) 0.0247(4) Uani 1.0 2 d . . . C56 C 0.11773(15) 0.28779(15) 0.96277(13) 0.0280(5) Uani 1.0 2 d . . . C57 C 0.13849(18) 0.35537(16) 1.03326(15) 0.0370(6) Uani 1.0 2 d . . . C58 C 0.15432(19) 0.32308(18) 1.09698(14) 0.0377(6) Uani 1.0 2 d . . . C59 C 0.15022(18) 0.22362(17) 1.09083(13) 0.0328(5) Uani 1.0 2 d . . . C60 C 0.12755(16) 0.15723(15) 1.02020(12) 0.0279(5) Uani 1.0 2 d . . . C61 C 0.13565(16) -0.00615(15) 0.86873(11) 0.0247(4) Uani 1.0 2 d . . . C62 C 0.24207(16) -0.00135(16) 0.87873(12) 0.0272(4) Uani 1.0 2 d . . . C63 C 0.29538(17) -0.08468(16) 0.87578(12) 0.0296(5) Uani 1.0 2 d . . . C64 C 0.24305(18) -0.17447(17) 0.86242(13) 0.0323(5) Uani 1.0 2 d . . . C65 C 0.13754(19) -0.18009(17) 0.85369(13) 0.0335(5) Uani 1.0 2 d . . . C66 C 0.08380(17) -0.09690(16) 0.85690(13) 0.0299(5) Uani 1.0 2 d . . . C67 C -0.06074(16) 0.07062(15) 0.86323(11) 0.0252(4) Uani 1.0 2 d . . . C68 C -0.11845(19) 0.01889(18) 0.79461(13) 0.0353(5) Uani 1.0 2 d . . . C69 C -0.21903(19) -0.0118(2) 0.79161(14) 0.0402(6) Uani 1.0 2 d . . . C70 C -0.26510(18) 0.00946(17) 0.85670(14) 0.0349(5) Uani 1.0 2 d . . . C71 C -0.20991(17) 0.06181(16) 0.92459(13) 0.0309(5) Uani 1.0 2 d . . . C72 C -0.10844(16) 0.09167(15) 0.92810(12) 0.0256(4) Uani 1.0 2 d . . . C73 C 0.2214(4) 0.3652(5) 0.3312(4) 0.110(2) Uani 1.0 2 d . . . H2 H 0.1667 0.0034 0.5171 0.0359 Uiso 1.0 2 calc R . . H3 H 0.2340 0.0114 0.4084 0.0463 Uiso 1.0 2 calc R . . H4 H 0.2985 0.1589 0.3985 0.0541 Uiso 1.0 2 calc R . . H5 H 0.2935 0.3014 0.4958 0.0551 Uiso 1.0 2 calc R . . H6 H 0.2284 0.2946 0.6053 0.0397 Uiso 1.0 2 calc R . . H8 H 0.0055 0.1816 0.5254 0.0337 Uiso 1.0 2 calc R . . H9 H -0.1644 0.2182 0.5018 0.0431 Uiso 1.0 2 calc R . . H10 H -0.2712 0.2308 0.5940 0.0454 Uiso 1.0 2 calc R . . H11 H -0.2095 0.2063 0.7103 0.0418 Uiso 1.0 2 calc R . . H12 H -0.0389 0.1749 0.7360 0.0339 Uiso 1.0 2 calc R . . H15 H 0.2673 -0.1403 0.7088 0.0323 Uiso 1.0 2 calc R . . H16 H 0.1152 -0.2379 0.6626 0.0360 Uiso 1.0 2 calc R . . H17 H -0.0281 -0.1731 0.6136 0.0343 Uiso 1.0 2 calc R . . H18 H -0.0215 -0.0113 0.6084 0.0303 Uiso 1.0 2 calc R . . H21 H 0.3605 -0.0849 0.6070 0.0355 Uiso 1.0 2 calc R . . H22 H 0.5069 -0.0646 0.5532 0.0464 Uiso 1.0 2 calc R . . H23 H 0.6087 0.0799 0.5973 0.0485 Uiso 1.0 2 calc R . . H24 H 0.5651 0.2066 0.6954 0.0381 Uiso 1.0 2 calc R . . H26 H 0.5122 0.0929 0.8371 0.0310 Uiso 1.0 2 calc R . . H27 H 0.5427 0.0580 0.9533 0.0363 Uiso 1.0 2 calc R . . H28 H 0.4695 0.1487 1.0566 0.0378 Uiso 1.0 2 calc R . . H29 H 0.3633 0.2731 1.0434 0.0360 Uiso 1.0 2 calc R . . H30 H 0.3310 0.3079 0.9272 0.0302 Uiso 1.0 2 calc R . . H32 H 0.5595 0.3479 0.8899 0.0315 Uiso 1.0 2 calc R . . H33 H 0.6458 0.4975 0.9031 0.0373 Uiso 1.0 2 calc R . . H34 H 0.6136 0.5791 0.8108 0.0426 Uiso 1.0 2 calc R . . H35 H 0.4987 0.5080 0.7020 0.0477 Uiso 1.0 2 calc R . . H36 H 0.4082 0.3614 0.6904 0.0388 Uiso 1.0 2 calc R . . H38 H 0.0930 0.5865 0.8947 0.0326 Uiso 1.0 2 calc R . . H39 H 0.1777 0.7193 0.9877 0.0366 Uiso 1.0 2 calc R . . H40 H 0.3534 0.7239 1.0203 0.0390 Uiso 1.0 2 calc R . . H41 H 0.4452 0.5936 0.9620 0.0446 Uiso 1.0 2 calc R . . H42 H 0.3616 0.4612 0.8687 0.0369 Uiso 1.0 2 calc R . . H44 H 0.2666 0.5723 0.7590 0.0372 Uiso 1.0 2 calc R . . H45 H 0.2698 0.6293 0.6530 0.0495 Uiso 1.0 2 calc R . . H46 H 0.1548 0.5618 0.5441 0.0537 Uiso 1.0 2 calc R . . H47 H 0.0346 0.4386 0.5421 0.0493 Uiso 1.0 2 calc R . . H48 H 0.0326 0.3787 0.6467 0.0383 Uiso 1.0 2 calc R . . H51 H -0.0736 0.3036 0.9308 0.0403 Uiso 1.0 2 calc R . . H52 H -0.2206 0.3593 0.8756 0.0423 Uiso 1.0 2 calc R . . H53 H -0.2100 0.4430 0.7856 0.0396 Uiso 1.0 2 calc R . . H54 H -0.0523 0.4716 0.7489 0.0354 Uiso 1.0 2 calc R . . H57 H 0.1417 0.4233 1.0375 0.0444 Uiso 1.0 2 calc R . . H58 H 0.1681 0.3690 1.1453 0.0452 Uiso 1.0 2 calc R . . H59 H 0.1628 0.2014 1.1346 0.0394 Uiso 1.0 2 calc R . . H60 H 0.1245 0.0894 1.0163 0.0335 Uiso 1.0 2 calc R . . H62 H 0.2784 0.0597 0.8877 0.0327 Uiso 1.0 2 calc R . . H63 H 0.3677 -0.0802 0.8829 0.0355 Uiso 1.0 2 calc R . . H64 H 0.2793 -0.2317 0.8593 0.0387 Uiso 1.0 2 calc R . . H65 H 0.1017 -0.2413 0.8454 0.0402 Uiso 1.0 2 calc R . . H66 H 0.0115 -0.1016 0.8510 0.0359 Uiso 1.0 2 calc R . . H68 H -0.0879 0.0048 0.7496 0.0424 Uiso 1.0 2 calc R . . H69 H -0.2566 -0.0476 0.7449 0.0483 Uiso 1.0 2 calc R . . H70 H -0.3341 -0.0117 0.8547 0.0419 Uiso 1.0 2 calc R . . H71 H -0.2416 0.0774 0.9691 0.0371 Uiso 1.0 2 calc R . . H72 H -0.0712 0.1268 0.9751 0.0307 Uiso 1.0 2 calc R . . H73A H 0.2644 0.3453 0.2904 0.1318 Uiso 1.0 2 calc R . . H73B H 0.2482 0.3372 0.3723 0.1318 Uiso 1.0 2 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.01765(12) 0.01981(12) 0.02084(12) 0.00408(9) -0.00129(9) 0.00120(9) Cl1 0.0990(9) 0.1017(9) 0.1136(10) -0.0050(7) 0.0476(8) 0.0420(8) Cl2 0.0911(9) 0.1507(14) 0.0977(9) -0.0137(9) -0.0152(7) 0.0436(9) P1 0.0178(3) 0.0194(3) 0.0188(3) 0.00081(17) 0.00047(17) 0.00243(17) P2 0.0164(3) 0.0197(3) 0.0209(3) 0.00276(17) 0.00053(17) 0.00304(18) P3 0.0170(3) 0.0174(3) 0.0250(3) 0.00209(17) -0.00025(18) 0.00320(18) P4 0.0261(3) 0.0256(3) 0.0272(3) 0.0042(2) 0.0092(2) 0.0109(2) P5 0.0311(3) 0.0353(4) 0.0574(4) 0.0057(3) 0.0144(3) 0.0220(3) F1 0.0659(12) 0.0551(11) 0.0899(14) 0.0036(9) 0.0422(11) 0.0325(10) F2 0.0523(10) 0.0403(9) 0.0590(10) 0.0065(7) 0.0122(8) 0.0156(8) F3 0.0542(11) 0.0695(12) 0.0579(11) 0.0080(9) -0.0029(9) 0.0203(9) F4 0.0673(13) 0.0406(10) 0.1116(17) 0.0083(9) 0.0464(12) 0.0114(10) F5 0.0391(10) 0.0748(13) 0.1212(19) 0.0080(9) -0.0030(11) 0.0539(13) F6 0.0515(10) 0.0594(11) 0.0716(12) -0.0035(8) 0.0225(9) 0.0349(9) O1 0.0196(7) 0.0225(7) 0.0220(7) 0.0010(5) 0.0037(5) 0.0024(6) O2 0.0216(7) 0.0350(8) 0.0521(10) 0.0074(6) 0.0087(7) 0.0268(8) C1 0.0192(9) 0.0285(10) 0.0207(9) 0.0032(8) 0.0004(7) 0.0057(8) C2 0.0244(10) 0.0348(11) 0.0259(10) 0.0034(9) 0.0029(8) 0.0008(9) C3 0.0310(12) 0.0539(15) 0.0263(11) 0.0121(11) 0.0065(9) 0.0017(10) C4 0.0405(14) 0.0690(18) 0.0335(13) 0.0126(13) 0.0172(11) 0.0211(13) C5 0.0501(16) 0.0500(15) 0.0469(15) 0.0042(12) 0.0189(13) 0.0236(13) C6 0.0357(12) 0.0335(12) 0.0322(11) 0.0021(9) 0.0092(9) 0.0106(9) C7 0.0189(9) 0.0199(9) 0.0242(9) -0.0008(7) -0.0011(7) 0.0015(7) C8 0.0236(10) 0.0289(10) 0.0283(10) -0.0001(8) -0.0015(8) 0.0047(9) C9 0.0266(11) 0.0387(12) 0.0391(12) 0.0020(9) -0.0076(9) 0.0107(10) C10 0.0212(10) 0.0384(13) 0.0494(14) 0.0033(9) -0.0015(10) 0.0074(11) C11 0.0240(11) 0.0366(12) 0.0411(13) 0.0007(9) 0.0081(9) 0.0046(10) C12 0.0244(10) 0.0291(10) 0.0281(10) 0.0002(8) 0.0030(8) 0.0031(9) C13 0.0231(9) 0.0200(9) 0.0212(9) 0.0006(7) 0.0045(7) 0.0026(7) C14 0.0228(9) 0.0218(9) 0.0202(9) 0.0005(7) 0.0051(7) 0.0022(7) C15 0.0319(11) 0.0231(10) 0.0256(10) 0.0033(8) 0.0053(8) 0.0055(8) C16 0.0393(12) 0.0215(10) 0.0286(11) -0.0020(9) 0.0069(9) 0.0054(8) C17 0.0321(11) 0.0240(10) 0.0268(10) -0.0061(8) 0.0045(9) 0.0027(8) C18 0.0250(10) 0.0232(10) 0.0243(10) -0.0011(8) 0.0015(8) 0.0021(8) C19 0.0191(9) 0.0227(9) 0.0244(9) 0.0045(7) 0.0032(7) 0.0037(8) C20 0.0201(9) 0.0230(9) 0.0236(9) 0.0046(7) 0.0032(7) 0.0053(8) C21 0.0321(11) 0.0235(10) 0.0319(11) 0.0052(8) 0.0095(9) 0.0029(9) C22 0.0400(13) 0.0314(12) 0.0426(13) 0.0069(10) 0.0204(11) 0.0001(10) C23 0.0343(13) 0.0359(13) 0.0512(15) 0.0042(10) 0.0241(11) 0.0043(11) C24 0.0241(10) 0.0287(11) 0.0403(12) 0.0023(8) 0.0101(9) 0.0037(9) C25 0.0175(9) 0.0223(9) 0.0236(9) -0.0009(7) 0.0000(7) 0.0048(8) C26 0.0200(9) 0.0282(10) 0.0294(10) 0.0040(8) 0.0020(8) 0.0084(8) C27 0.0233(10) 0.0338(11) 0.0357(12) 0.0037(9) 0.0009(9) 0.0147(9) C28 0.0283(11) 0.0404(12) 0.0276(11) -0.0016(9) 0.0001(9) 0.0142(9) C29 0.0295(11) 0.0326(11) 0.0268(10) -0.0013(9) 0.0056(9) 0.0059(9) C30 0.0209(9) 0.0251(10) 0.0282(10) 0.0011(8) 0.0026(8) 0.0059(8) C31 0.0193(9) 0.0215(9) 0.0253(9) 0.0034(7) 0.0037(7) 0.0050(8) C32 0.0183(9) 0.0285(10) 0.0309(10) 0.0032(8) 0.0009(8) 0.0073(9) C33 0.0187(10) 0.0285(11) 0.0407(12) 0.0003(8) -0.0010(9) 0.0030(9) C34 0.0312(12) 0.0250(11) 0.0496(14) -0.0029(9) 0.0061(10) 0.0094(10) C35 0.0479(15) 0.0321(12) 0.0421(13) -0.0030(11) 0.0024(11) 0.0171(11) C36 0.0352(12) 0.0309(11) 0.0295(11) -0.0028(9) -0.0020(9) 0.0093(9) C37 0.0238(9) 0.0184(9) 0.0223(9) 0.0004(7) 0.0027(7) 0.0052(7) C38 0.0289(11) 0.0219(10) 0.0305(11) 0.0019(8) 0.0070(9) 0.0057(8) C39 0.0432(13) 0.0204(10) 0.0272(10) 0.0040(9) 0.0091(9) 0.0034(8) C40 0.0450(13) 0.0239(10) 0.0239(10) -0.0038(9) -0.0040(9) 0.0030(8) C41 0.0303(12) 0.0367(12) 0.0350(12) -0.0012(10) -0.0078(10) -0.0004(10) C42 0.0247(10) 0.0294(11) 0.0315(11) 0.0041(9) -0.0004(9) -0.0012(9) C43 0.0246(10) 0.0218(9) 0.0270(10) 0.0061(8) 0.0010(8) 0.0058(8) C44 0.0277(11) 0.0322(11) 0.0326(11) 0.0009(9) -0.0005(9) 0.0104(9) C45 0.0405(14) 0.0418(14) 0.0447(14) -0.0034(11) 0.0019(11) 0.0195(12) C46 0.0500(16) 0.0508(15) 0.0389(13) 0.0068(12) 0.0007(12) 0.0237(12) C47 0.0433(14) 0.0428(14) 0.0333(12) 0.0060(11) -0.0106(11) 0.0107(11) C48 0.0317(11) 0.0261(10) 0.0342(11) 0.0027(9) -0.0054(9) 0.0064(9) C49 0.0194(9) 0.0172(9) 0.0360(11) 0.0025(7) 0.0032(8) 0.0049(8) C50 0.0197(9) 0.0188(9) 0.0449(12) 0.0041(7) 0.0044(9) 0.0104(9) C51 0.0244(11) 0.0272(11) 0.0528(14) 0.0033(9) 0.0101(10) 0.0151(10) C52 0.0197(10) 0.0291(11) 0.0564(15) 0.0034(8) 0.0102(10) 0.0088(10) C53 0.0198(10) 0.0289(11) 0.0470(13) 0.0075(8) 0.0004(9) 0.0061(10) C54 0.0226(10) 0.0238(10) 0.0396(12) 0.0047(8) 0.0006(9) 0.0061(9) C55 0.0216(9) 0.0243(10) 0.0297(10) 0.0018(8) 0.0062(8) 0.0086(8) C56 0.0205(10) 0.0275(10) 0.0409(12) 0.0039(8) 0.0078(9) 0.0158(9) C57 0.0322(12) 0.0226(10) 0.0539(15) 0.0011(9) 0.0071(11) 0.0063(10) C58 0.0345(12) 0.0321(12) 0.0391(13) -0.0012(10) 0.0046(10) -0.0018(10) C59 0.0311(11) 0.0338(12) 0.0331(11) 0.0014(9) 0.0051(9) 0.0082(9) C60 0.0296(11) 0.0255(10) 0.0308(11) 0.0025(8) 0.0070(9) 0.0099(9) C61 0.0283(10) 0.0239(10) 0.0240(9) 0.0039(8) 0.0085(8) 0.0080(8) C62 0.0279(10) 0.0274(10) 0.0275(10) 0.0018(8) 0.0068(8) 0.0080(8) C63 0.0262(10) 0.0349(11) 0.0299(11) 0.0064(9) 0.0071(9) 0.0108(9) C64 0.0386(12) 0.0307(11) 0.0315(11) 0.0123(9) 0.0097(9) 0.0121(9) C65 0.0396(13) 0.0271(11) 0.0362(12) 0.0008(9) 0.0066(10) 0.0122(9) C66 0.0290(11) 0.0293(11) 0.0347(11) 0.0008(9) 0.0084(9) 0.0125(9) C67 0.0261(10) 0.0248(10) 0.0261(10) 0.0054(8) 0.0059(8) 0.0082(8) C68 0.0368(12) 0.0417(13) 0.0256(11) 0.0042(10) 0.0059(9) 0.0054(10) C69 0.0340(12) 0.0445(14) 0.0344(12) 0.0002(11) -0.0027(10) 0.0014(11) C70 0.0265(11) 0.0328(12) 0.0432(13) 0.0013(9) 0.0035(10) 0.0073(10) C71 0.0292(11) 0.0303(11) 0.0344(11) 0.0063(9) 0.0107(9) 0.0079(9) C72 0.0285(10) 0.0242(10) 0.0246(10) 0.0039(8) 0.0054(8) 0.0068(8) C73 0.069(3) 0.151(5) 0.157(5) 0.042(3) 0.026(3) 0.113(5) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu1 P1 2.2783(5) yes . . Cu1 P2 2.2640(6) yes . . Cu1 P3 2.2622(5) yes . . Cl1 C73 1.738(5) yes . . Cl2 C73 1.774(7) yes . . P1 C1 1.824(3) yes . . P1 C7 1.829(2) yes . . P1 C13 1.832(3) yes . . P2 C19 1.819(2) yes . . P2 C25 1.819(3) yes . . P2 C31 1.822(2) yes . . P3 C37 1.8251(18) yes . . P3 C43 1.830(3) yes . . P3 C49 1.819(3) yes . . P4 C55 1.833(2) yes . . P4 C61 1.825(3) yes . . P4 C67 1.832(3) yes . . P5 F1 1.596(3) yes . . P5 F2 1.6054(17) yes . . P5 F3 1.590(2) yes . . P5 F4 1.598(2) yes . . P5 F5 1.598(3) yes . . P5 F6 1.598(3) yes . . O1 C14 1.395(3) yes . . O1 C20 1.381(3) yes . . O2 C50 1.381(3) yes . . O2 C56 1.401(4) yes . . C1 C2 1.395(3) yes . . C1 C6 1.393(4) yes . . C2 C3 1.394(4) yes . . C3 C4 1.373(5) yes . . C4 C5 1.383(4) yes . . C5 C6 1.389(5) yes . . C7 C8 1.391(4) yes . . C7 C12 1.406(4) yes . . C8 C9 1.393(4) yes . . C9 C10 1.385(4) yes . . C10 C11 1.388(4) yes . . C11 C12 1.385(4) yes . . C13 C14 1.398(3) yes . . C13 C18 1.395(3) yes . . C14 C15 1.385(3) yes . . C15 C16 1.396(3) yes . . C16 C17 1.381(4) yes . . C17 C18 1.394(4) yes . . C19 C20 1.401(3) yes . . C19 C24 1.395(4) yes . . C20 C21 1.383(3) yes . . C21 C22 1.386(4) yes . . C22 C23 1.386(4) yes . . C23 C24 1.385(4) yes . . C25 C26 1.396(3) yes . . C25 C30 1.405(3) yes . . C26 C27 1.393(4) yes . . C27 C28 1.391(4) yes . . C28 C29 1.388(4) yes . . C29 C30 1.393(4) yes . . C31 C32 1.390(3) yes . . C31 C36 1.398(4) yes . . C32 C33 1.394(4) yes . . C33 C34 1.380(4) yes . . C34 C35 1.391(4) yes . . C35 C36 1.386(4) yes . . C37 C38 1.395(3) yes . . C37 C42 1.382(3) yes . . C38 C39 1.392(3) yes . . C39 C40 1.382(4) yes . . C40 C41 1.381(4) yes . . C41 C42 1.390(3) yes . . C43 C44 1.397(4) yes . . C43 C48 1.398(3) yes . . C44 C45 1.391(5) yes . . C45 C46 1.386(4) yes . . C46 C47 1.388(5) yes . . C47 C48 1.389(4) yes . . C49 C50 1.397(4) yes . . C49 C54 1.393(3) yes . . C50 C51 1.384(4) yes . . C51 C52 1.393(4) yes . . C52 C53 1.380(4) yes . . C53 C54 1.395(4) yes . . C55 C56 1.397(3) yes . . C55 C60 1.405(4) yes . . C56 C57 1.390(3) yes . . C57 C58 1.381(4) yes . . C58 C59 1.392(4) yes . . C59 C60 1.387(3) yes . . C61 C62 1.399(3) yes . . C61 C66 1.402(3) yes . . C62 C63 1.390(4) yes . . C63 C64 1.389(4) yes . . C64 C65 1.387(4) yes . . C65 C66 1.390(4) yes . . C67 C68 1.406(3) yes . . C67 C72 1.396(4) yes . . C68 C69 1.385(4) yes . . C69 C70 1.388(4) yes . . C70 C71 1.385(3) yes . . C71 C72 1.391(4) yes . . C2 H2 0.950 no . . C3 H3 0.950 no . . C4 H4 0.950 no . . C5 H5 0.950 no . . C6 H6 0.950 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C23 H23 0.950 no . . C24 H24 0.950 no . . C26 H26 0.950 no . . C27 H27 0.950 no . . C28 H28 0.950 no . . C29 H29 0.950 no . . C30 H30 0.950 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C35 H35 0.950 no . . C36 H36 0.950 no . . C38 H38 0.950 no . . C39 H39 0.950 no . . C40 H40 0.950 no . . C41 H41 0.950 no . . C42 H42 0.950 no . . C44 H44 0.950 no . . C45 H45 0.950 no . . C46 H46 0.950 no . . C47 H47 0.950 no . . C48 H48 0.950 no . . C51 H51 0.950 no . . C52 H52 0.950 no . . C53 H53 0.950 no . . C54 H54 0.950 no . . C57 H57 0.950 no . . C58 H58 0.950 no . . C59 H59 0.950 no . . C60 H60 0.950 no . . C62 H62 0.950 no . . C63 H63 0.950 no . . C64 H64 0.950 no . . C65 H65 0.950 no . . C66 H66 0.950 no . . C68 H68 0.950 no . . C69 H69 0.950 no . . C70 H70 0.950 no . . C71 H71 0.950 no . . C72 H72 0.950 no . . C73 H73A 0.990 no . . C73 H73B 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 P1 Cu1 P2 114.902(19) yes . . . P1 Cu1 P3 117.11(2) yes . . . P2 Cu1 P3 125.217(19) yes . . . Cu1 P1 C1 107.94(7) yes . . . Cu1 P1 C7 116.35(6) yes . . . Cu1 P1 C13 120.52(7) yes . . . C1 P1 C7 103.56(10) yes . . . C1 P1 C13 103.96(10) yes . . . C7 P1 C13 102.66(10) yes . . . Cu1 P2 C19 115.20(7) yes . . . Cu1 P2 C25 114.07(7) yes . . . Cu1 P2 C31 111.42(7) yes . . . C19 P2 C25 106.00(10) yes . . . C19 P2 C31 103.80(10) yes . . . C25 P2 C31 105.39(9) yes . . . Cu1 P3 C37 122.46(7) yes . . . Cu1 P3 C43 110.03(7) yes . . . Cu1 P3 C49 111.00(7) yes . . . C37 P3 C43 102.58(10) yes . . . C37 P3 C49 102.25(9) yes . . . C43 P3 C49 107.33(11) yes . . . C55 P4 C61 102.05(10) yes . . . C55 P4 C67 101.58(10) yes . . . C61 P4 C67 102.44(11) yes . . . F1 P5 F2 90.09(11) yes . . . F1 P5 F3 89.91(12) yes . . . F1 P5 F4 90.37(12) yes . . . F1 P5 F5 89.60(13) yes . . . F1 P5 F6 179.41(10) yes . . . F2 P5 F3 89.48(10) yes . . . F2 P5 F4 179.51(12) yes . . . F2 P5 F5 89.57(11) yes . . . F2 P5 F6 89.42(10) yes . . . F3 P5 F4 90.34(11) yes . . . F3 P5 F5 178.93(12) yes . . . F3 P5 F6 90.42(11) yes . . . F4 P5 F5 90.61(12) yes . . . F4 P5 F6 90.12(12) yes . . . F5 P5 F6 90.06(13) yes . . . C14 O1 C20 120.32(15) yes . . . C50 O2 C56 119.83(18) yes . . . P1 C1 C2 123.30(18) yes . . . P1 C1 C6 117.78(15) yes . . . C2 C1 C6 118.9(2) yes . . . C1 C2 C3 119.9(3) yes . . . C2 C3 C4 120.5(3) yes . . . C3 C4 C5 120.2(3) yes . . . C4 C5 C6 119.8(3) yes . . . C1 C6 C5 120.7(2) yes . . . P1 C7 C8 122.95(17) yes . . . P1 C7 C12 117.88(16) yes . . . C8 C7 C12 119.12(19) yes . . . C7 C8 C9 120.3(3) yes . . . C8 C9 C10 120.0(3) yes . . . C9 C10 C11 120.3(3) yes . . . C10 C11 C12 120.0(3) yes . . . C7 C12 C11 120.3(3) yes . . . P1 C13 C14 119.95(15) yes . . . P1 C13 C18 122.21(16) yes . . . C14 C13 C18 117.8(2) yes . . . O1 C14 C13 117.78(18) yes . . . O1 C14 C15 119.71(18) yes . . . C13 C14 C15 122.26(18) yes . . . C14 C15 C16 118.6(2) yes . . . C15 C16 C17 120.4(2) yes . . . C16 C17 C18 120.2(2) yes . . . C13 C18 C17 120.6(2) yes . . . P2 C19 C20 117.53(16) yes . . . P2 C19 C24 123.97(15) yes . . . C20 C19 C24 118.33(18) yes . . . O1 C20 C19 113.93(16) yes . . . O1 C20 C21 124.21(18) yes . . . C19 C20 C21 121.8(2) yes . . . C20 C21 C22 118.5(2) yes . . . C21 C22 C23 120.9(3) yes . . . C22 C23 C24 120.1(3) yes . . . C19 C24 C23 120.3(2) yes . . . P2 C25 C26 123.07(16) yes . . . P2 C25 C30 117.68(16) yes . . . C26 C25 C30 119.2(2) yes . . . C25 C26 C27 120.2(2) yes . . . C26 C27 C28 120.3(3) yes . . . C27 C28 C29 120.0(3) yes . . . C28 C29 C30 120.1(2) yes . . . C25 C30 C29 120.2(2) yes . . . P2 C31 C32 122.96(18) yes . . . P2 C31 C36 117.62(14) yes . . . C32 C31 C36 118.9(2) yes . . . C31 C32 C33 120.2(3) yes . . . C32 C33 C34 120.5(2) yes . . . C33 C34 C35 119.8(3) yes . . . C34 C35 C36 119.9(3) yes . . . C31 C36 C35 120.7(2) yes . . . P3 C37 C38 120.91(15) yes . . . P3 C37 C42 119.67(15) yes . . . C38 C37 C42 119.29(17) yes . . . C37 C38 C39 119.6(2) yes . . . C38 C39 C40 120.6(2) yes . . . C39 C40 C41 119.75(19) yes . . . C40 C41 C42 119.9(3) yes . . . C37 C42 C41 120.8(2) yes . . . P3 C43 C44 119.99(16) yes . . . P3 C43 C48 120.36(17) yes . . . C44 C43 C48 119.0(3) yes . . . C43 C44 C45 120.4(2) yes . . . C44 C45 C46 120.3(3) yes . . . C45 C46 C47 119.6(3) yes . . . C46 C47 C48 120.5(3) yes . . . C43 C48 C47 120.2(3) yes . . . P3 C49 C50 115.50(16) yes . . . P3 C49 C54 126.42(19) yes . . . C50 C49 C54 118.1(2) yes . . . O2 C50 C49 114.8(2) yes . . . O2 C50 C51 123.1(3) yes . . . C49 C50 C51 122.0(2) yes . . . C50 C51 C52 118.7(3) yes . . . C51 C52 C53 120.7(3) yes . . . C52 C53 C54 120.0(3) yes . . . C49 C54 C53 120.6(3) yes . . . P4 C55 C56 119.49(18) yes . . . P4 C55 C60 123.52(16) yes . . . C56 C55 C60 116.99(18) yes . . . O2 C56 C55 119.60(18) yes . . . O2 C56 C57 118.3(2) yes . . . C55 C56 C57 121.9(3) yes . . . C56 C57 C58 119.5(3) yes . . . C57 C58 C59 120.4(2) yes . . . C58 C59 C60 119.4(3) yes . . . C55 C60 C59 121.7(2) yes . . . P4 C61 C62 117.55(17) yes . . . P4 C61 C66 123.56(17) yes . . . C62 C61 C66 118.4(2) yes . . . C61 C62 C63 120.9(2) yes . . . C62 C63 C64 120.1(2) yes . . . C63 C64 C65 119.7(3) yes . . . C64 C65 C66 120.5(3) yes . . . C61 C66 C65 120.4(2) yes . . . P4 C67 C68 116.81(17) yes . . . P4 C67 C72 125.19(14) yes . . . C68 C67 C72 118.0(2) yes . . . C67 C68 C69 121.1(3) yes . . . C68 C69 C70 120.1(2) yes . . . C69 C70 C71 119.6(3) yes . . . C70 C71 C72 120.5(3) yes . . . C67 C72 C71 120.70(18) yes . . . Cl1 C73 Cl2 111.7(3) yes . . . C1 C2 H2 120.034 no . . . C3 C2 H2 120.030 no . . . C2 C3 H3 119.756 no . . . C4 C3 H3 119.755 no . . . C3 C4 H4 119.899 no . . . C5 C4 H4 119.899 no . . . C4 C5 H5 120.109 no . . . C6 C5 H5 120.103 no . . . C1 C6 H6 119.642 no . . . C5 C6 H6 119.656 no . . . C7 C8 H8 119.855 no . . . C9 C8 H8 119.842 no . . . C8 C9 H9 119.987 no . . . C10 C9 H9 119.978 no . . . C9 C10 H10 119.863 no . . . C11 C10 H10 119.873 no . . . C10 C11 H11 120.026 no . . . C12 C11 H11 120.010 no . . . C7 C12 H12 119.842 no . . . C11 C12 H12 119.866 no . . . C14 C15 H15 120.685 no . . . C16 C15 H15 120.682 no . . . C15 C16 H16 119.808 no . . . C17 C16 H16 119.802 no . . . C16 C17 H17 119.882 no . . . C18 C17 H17 119.881 no . . . C13 C18 H18 119.678 no . . . C17 C18 H18 119.682 no . . . C20 C21 H21 120.725 no . . . C22 C21 H21 120.726 no . . . C21 C22 H22 119.577 no . . . C23 C22 H22 119.564 no . . . C22 C23 H23 119.935 no . . . C24 C23 H23 119.930 no . . . C19 C24 H24 119.860 no . . . C23 C24 H24 119.862 no . . . C25 C26 H26 119.909 no . . . C27 C26 H26 119.915 no . . . C26 C27 H27 119.858 no . . . C28 C27 H27 119.867 no . . . C27 C28 H28 119.978 no . . . C29 C28 H28 119.997 no . . . C28 C29 H29 119.969 no . . . C30 C29 H29 119.977 no . . . C25 C30 H30 119.880 no . . . C29 C30 H30 119.880 no . . . C31 C32 H32 119.891 no . . . C33 C32 H32 119.893 no . . . C32 C33 H33 119.758 no . . . C34 C33 H33 119.765 no . . . C33 C34 H34 120.109 no . . . C35 C34 H34 120.110 no . . . C34 C35 H35 120.068 no . . . C36 C35 H35 120.059 no . . . C31 C36 H36 119.655 no . . . C35 C36 H36 119.660 no . . . C37 C38 H38 120.188 no . . . C39 C38 H38 120.174 no . . . C38 C39 H39 119.700 no . . . C40 C39 H39 119.688 no . . . C39 C40 H40 120.126 no . . . C41 C40 H40 120.127 no . . . C40 C41 H41 120.041 no . . . C42 C41 H41 120.039 no . . . C37 C42 H42 119.622 no . . . C41 C42 H42 119.622 no . . . C43 C44 H44 119.806 no . . . C45 C44 H44 119.796 no . . . C44 C45 H45 119.856 no . . . C46 C45 H45 119.840 no . . . C45 C46 H46 120.206 no . . . C47 C46 H46 120.193 no . . . C46 C47 H47 119.744 no . . . C48 C47 H47 119.729 no . . . C43 C48 H48 119.905 no . . . C47 C48 H48 119.905 no . . . C50 C51 H51 120.672 no . . . C52 C51 H51 120.675 no . . . C51 C52 H52 119.658 no . . . C53 C52 H52 119.681 no . . . C52 C53 H53 120.019 no . . . C54 C53 H53 120.003 no . . . C49 C54 H54 119.713 no . . . C53 C54 H54 119.715 no . . . C56 C57 H57 120.248 no . . . C58 C57 H57 120.254 no . . . C57 C58 H58 119.812 no . . . C59 C58 H58 119.821 no . . . C58 C59 H59 120.302 no . . . C60 C59 H59 120.307 no . . . C55 C60 H60 119.129 no . . . C59 C60 H60 119.129 no . . . C61 C62 H62 119.537 no . . . C63 C62 H62 119.539 no . . . C62 C63 H63 119.974 no . . . C64 C63 H63 119.973 no . . . C63 C64 H64 120.168 no . . . C65 C64 H64 120.171 no . . . C64 C65 H65 119.735 no . . . C66 C65 H65 119.735 no . . . C61 C66 H66 119.811 no . . . C65 C66 H66 119.813 no . . . C67 C68 H68 119.464 no . . . C69 C68 H68 119.473 no . . . C68 C69 H69 119.923 no . . . C70 C69 H69 119.938 no . . . C69 C70 H70 120.205 no . . . C71 C70 H70 120.216 no . . . C70 C71 H71 119.740 no . . . C72 C71 H71 119.752 no . . . C67 C72 H72 119.654 no . . . C71 C72 H72 119.647 no . . . Cl1 C73 H73A 109.273 no . . . Cl1 C73 H73B 109.270 no . . . Cl2 C73 H73A 109.273 no . . . Cl2 C73 H73B 109.272 no . . . H73A C73 H73B 107.947 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 P1 Cu1 P2 C19 12.31(4) no . . . . P1 Cu1 P2 C25 -110.64(3) no . . . . P1 Cu1 P2 C31 130.19(3) no . . . . P2 Cu1 P1 C1 -63.06(4) no . . . . P2 Cu1 P1 C7 -178.88(3) no . . . . P2 Cu1 P1 C13 55.95(4) no . . . . P1 Cu1 P3 C37 177.89(3) no . . . . P1 Cu1 P3 C43 -61.66(4) no . . . . P1 Cu1 P3 C49 57.00(4) no . . . . P3 Cu1 P1 C1 99.09(3) no . . . . P3 Cu1 P1 C7 -16.73(5) no . . . . P3 Cu1 P1 C13 -141.89(3) no . . . . P2 Cu1 P3 C37 -22.01(5) no . . . . P2 Cu1 P3 C43 98.44(3) no . . . . P2 Cu1 P3 C49 -142.90(3) no . . . . P3 Cu1 P2 C19 -148.18(3) no . . . . P3 Cu1 P2 C25 88.87(4) no . . . . P3 Cu1 P2 C31 -30.30(4) no . . . . Cu1 P1 C1 C2 146.91(13) no . . . . Cu1 P1 C1 C6 -35.49(15) no . . . . Cu1 P1 C7 C8 117.35(12) no . . . . Cu1 P1 C7 C12 -60.38(15) no . . . . Cu1 P1 C13 C14 -36.85(18) no . . . . Cu1 P1 C13 C18 142.27(12) no . . . . C1 P1 C7 C8 -0.88(16) no . . . . C1 P1 C7 C12 -178.61(13) no . . . . C7 P1 C1 C2 -89.17(16) no . . . . C7 P1 C1 C6 88.43(14) no . . . . C1 P1 C13 C14 84.14(15) no . . . . C1 P1 C13 C18 -96.74(16) no . . . . C13 P1 C1 C2 17.82(17) no . . . . C13 P1 C1 C6 -164.57(13) no . . . . C7 P1 C13 C14 -168.19(14) no . . . . C7 P1 C13 C18 10.92(17) no . . . . C13 P1 C7 C8 -108.85(15) no . . . . C13 P1 C7 C12 73.42(14) no . . . . Cu1 P2 C19 C20 -48.57(17) no . . . . Cu1 P2 C19 C24 126.63(13) no . . . . Cu1 P2 C25 C26 137.91(12) no . . . . Cu1 P2 C25 C30 -40.42(14) no . . . . Cu1 P2 C31 C32 125.87(13) no . . . . Cu1 P2 C31 C36 -45.92(14) no . . . . C19 P2 C25 C26 10.08(16) no . . . . C19 P2 C25 C30 -168.24(12) no . . . . C25 P2 C19 C20 78.58(15) no . . . . C25 P2 C19 C24 -106.23(17) no . . . . C19 P2 C31 C32 -109.58(15) no . . . . C19 P2 C31 C36 78.64(15) no . . . . C31 P2 C19 C20 -170.65(14) no . . . . C31 P2 C19 C24 4.55(18) no . . . . C25 P2 C31 C32 1.65(17) no . . . . C25 P2 C31 C36 -170.14(12) no . . . . C31 P2 C25 C26 -99.57(14) no . . . . C31 P2 C25 C30 82.11(14) no . . . . Cu1 P3 C37 C38 -158.53(12) no . . . . Cu1 P3 C37 C42 25.7(2) no . . . . Cu1 P3 C43 C44 -103.40(13) no . . . . Cu1 P3 C43 C48 67.06(16) no . . . . Cu1 P3 C49 C50 54.90(13) no . . . . Cu1 P3 C49 C54 -124.28(13) no . . . . C37 P3 C43 C44 28.42(16) no . . . . C37 P3 C43 C48 -161.12(14) no . . . . C43 P3 C37 C38 77.55(18) no . . . . C43 P3 C37 C42 -98.18(17) no . . . . C37 P3 C49 C50 -77.29(14) no . . . . C37 P3 C49 C54 103.53(15) no . . . . C49 P3 C37 C38 -33.60(19) no . . . . C49 P3 C37 C42 150.67(16) no . . . . C43 P3 C49 C50 175.18(11) no . . . . C43 P3 C49 C54 -4.01(16) no . . . . C49 P3 C43 C44 135.72(14) no . . . . C49 P3 C43 C48 -53.82(16) no . . . . C55 P4 C61 C62 -66.56(16) no . . . . C55 P4 C61 C66 121.32(16) no . . . . C61 P4 C55 C56 150.60(15) no . . . . C61 P4 C55 C60 -30.43(18) no . . . . C55 P4 C67 C68 169.37(15) no . . . . C55 P4 C67 C72 -11.7(2) no . . . . C67 P4 C55 C56 -103.82(16) no . . . . C67 P4 C55 C60 75.15(17) no . . . . C61 P4 C67 C68 -85.36(16) no . . . . C61 P4 C67 C72 93.59(18) no . . . . C67 P4 C61 C62 -171.46(13) no . . . . C67 P4 C61 C66 16.42(17) no . . . . C14 O1 C20 C19 155.40(16) no . . . . C14 O1 C20 C21 -26.5(3) no . . . . C20 O1 C14 C13 -99.1(2) no . . . . C20 O1 C14 C15 86.6(3) no . . . . C50 O2 C56 C55 98.1(2) no . . . . C50 O2 C56 C57 -86.6(2) no . . . . C56 O2 C50 C49 168.51(15) no . . . . C56 O2 C50 C51 -12.4(3) no . . . . P1 C1 C2 C3 177.10(13) no . . . . P1 C1 C6 C5 -176.85(14) no . . . . C2 C1 C6 C5 0.9(3) no . . . . C6 C1 C2 C3 -0.5(3) no . . . . C1 C2 C3 C4 0.4(4) no . . . . C2 C3 C4 C5 -0.6(4) no . . . . C3 C4 C5 C6 1.0(4) no . . . . C4 C5 C6 C1 -1.1(4) no . . . . P1 C7 C8 C9 -177.43(13) no . . . . P1 C7 C12 C11 178.68(13) no . . . . C8 C7 C12 C11 0.9(3) no . . . . C12 C7 C8 C9 0.3(3) no . . . . C7 C8 C9 C10 -0.7(4) no . . . . C8 C9 C10 C11 -0.0(4) no . . . . C9 C10 C11 C12 1.1(4) no . . . . C10 C11 C12 C7 -1.6(4) no . . . . P1 C13 C14 O1 5.6(3) no . . . . P1 C13 C14 C15 179.74(13) no . . . . P1 C13 C18 C17 -178.61(13) no . . . . C14 C13 C18 C17 0.5(3) no . . . . C18 C13 C14 O1 -173.56(17) no . . . . C18 C13 C14 C15 0.6(3) no . . . . O1 C14 C15 C16 172.87(16) no . . . . C13 C14 C15 C16 -1.2(3) no . . . . C14 C15 C16 C17 0.6(4) no . . . . C15 C16 C17 C18 0.4(4) no . . . . C16 C17 C18 C13 -1.0(4) no . . . . P2 C19 C20 O1 -7.5(3) no . . . . P2 C19 C20 C21 174.35(14) no . . . . P2 C19 C24 C23 -174.61(15) no . . . . C20 C19 C24 C23 0.6(4) no . . . . C24 C19 C20 O1 177.06(19) no . . . . C24 C19 C20 C21 -1.1(3) no . . . . O1 C20 C21 C22 -177.01(17) no . . . . C19 C20 C21 C22 1.0(4) no . . . . C20 C21 C22 C23 -0.3(4) no . . . . C21 C22 C23 C24 -0.3(4) no . . . . C22 C23 C24 C19 0.1(4) no . . . . P2 C25 C26 C27 -178.79(12) no . . . . P2 C25 C30 C29 179.18(12) no . . . . C26 C25 C30 C29 0.8(3) no . . . . C30 C25 C26 C27 -0.5(3) no . . . . C25 C26 C27 C28 -0.2(3) no . . . . C26 C27 C28 C29 0.6(3) no . . . . C27 C28 C29 C30 -0.3(4) no . . . . C28 C29 C30 C25 -0.4(3) no . . . . P2 C31 C32 C33 -170.26(13) no . . . . P2 C31 C36 C35 171.87(14) no . . . . C32 C31 C36 C35 -0.3(3) no . . . . C36 C31 C32 C33 1.4(3) no . . . . C31 C32 C33 C34 -0.7(3) no . . . . C32 C33 C34 C35 -1.2(4) no . . . . C33 C34 C35 C36 2.4(4) no . . . . C34 C35 C36 C31 -1.6(4) no . . . . P3 C37 C38 C39 -173.63(15) no . . . . P3 C37 C42 C41 173.86(16) no . . . . C38 C37 C42 C41 -1.9(4) no . . . . C42 C37 C38 C39 2.1(4) no . . . . C37 C38 C39 C40 -0.7(4) no . . . . C38 C39 C40 C41 -0.9(4) no . . . . C39 C40 C41 C42 1.1(4) no . . . . C40 C41 C42 C37 0.3(4) no . . . . P3 C43 C44 C45 170.85(14) no . . . . P3 C43 C48 C47 -171.52(14) no . . . . C44 C43 C48 C47 -1.0(3) no . . . . C48 C43 C44 C45 0.3(3) no . . . . C43 C44 C45 C46 0.0(4) no . . . . C44 C45 C46 C47 0.4(4) no . . . . C45 C46 C47 C48 -1.1(4) no . . . . C46 C47 C48 C43 1.4(4) no . . . . P3 C49 C50 O2 0.9(2) no . . . . P3 C49 C50 C51 -178.18(12) no . . . . P3 C49 C54 C53 177.66(12) no . . . . C50 C49 C54 C53 -1.5(3) no . . . . C54 C49 C50 O2 -179.87(15) no . . . . C54 C49 C50 C51 1.1(3) no . . . . O2 C50 C51 C52 -178.96(16) no . . . . C49 C50 C51 C52 0.0(3) no . . . . C50 C51 C52 C53 -0.7(3) no . . . . C51 C52 C53 C54 0.3(3) no . . . . C52 C53 C54 C49 0.9(3) no . . . . P4 C55 C56 O2 -9.2(3) no . . . . P4 C55 C56 C57 175.71(13) no . . . . P4 C55 C60 C59 -176.91(13) no . . . . C56 C55 C60 C59 2.1(3) no . . . . C60 C55 C56 O2 171.74(17) no . . . . C60 C55 C56 C57 -3.3(3) no . . . . O2 C56 C57 C58 -172.99(17) no . . . . C55 C56 C57 C58 2.1(4) no . . . . C56 C57 C58 C59 0.4(4) no . . . . C57 C58 C59 C60 -1.6(4) no . . . . C58 C59 C60 C55 0.3(4) no . . . . P4 C61 C62 C63 -171.46(14) no . . . . P4 C61 C66 C65 170.72(14) no . . . . C62 C61 C66 C65 -1.3(4) no . . . . C66 C61 C62 C63 1.1(3) no . . . . C61 C62 C63 C64 0.3(4) no . . . . C62 C63 C64 C65 -1.4(4) no . . . . C63 C64 C65 C66 1.1(4) no . . . . C64 C65 C66 C61 0.3(4) no . . . . P4 C67 C68 C69 177.87(16) no . . . . P4 C67 C72 C71 -178.69(14) no . . . . C68 C67 C72 C71 0.2(4) no . . . . C72 C67 C68 C69 -1.2(4) no . . . . C67 C68 C69 C70 1.0(4) no . . . . C68 C69 C70 C71 0.1(4) no . . . . C69 C70 C71 C72 -1.0(4) no . . . . C70 C71 C72 C67 0.9(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cu1 O1 3.2356(15) no . . Cu1 O2 3.1309(18) no . . Cu1 C6 3.457(3) no . . P1 O1 2.9867(16) no . . P2 O1 2.8298(14) no . . P3 O2 2.787(3) no . . P4 O2 3.0229(18) no . . O1 C25 3.282(2) no . . O1 C26 3.494(3) no . . O1 C62 3.311(3) no . . O2 C37 3.225(3) no . . C1 C4 2.787(4) no . . C1 C8 3.074(3) no . . C2 C5 2.776(5) no . . C2 C13 3.125(4) no . . C3 C6 2.764(4) no . . C6 C8 3.583(4) no . . C6 C48 3.544(4) no . . C7 C10 2.788(3) no . . C7 C18 3.049(3) no . . C8 C11 2.782(4) no . . C9 C12 2.778(4) no . . C11 C53 3.397(3) no . . C11 C54 3.584(3) no . . C12 C13 3.437(3) no . . C12 C18 3.392(3) no . . C12 C49 3.479(3) no . . C12 C54 3.574(3) no . . C12 C68 3.569(4) no . . C13 C16 2.800(3) no . . C13 C20 3.309(3) no . . C14 C17 2.758(3) no . . C14 C19 3.597(3) no . . C14 C21 2.913(4) no . . C14 C61 3.600(3) no . . C14 C62 3.479(3) no . . C15 C18 2.789(4) no . . C15 C20 3.227(3) no . . C15 C21 3.322(4) no . . C15 C61 3.541(3) no . . C15 C62 3.423(3) no . . C15 C63 3.430(3) no . . C15 C64 3.541(4) no . . C16 C65 3.593(4) no . . C16 C66 3.593(4) no . . C19 C22 2.784(3) no . . C19 C26 3.146(4) no . . C19 C36 3.496(4) no . . C20 C23 2.758(4) no . . C20 C25 3.543(3) no . . C20 C26 3.581(3) no . . C21 C24 2.793(3) no . . C24 C31 3.097(3) no . . C24 C36 3.480(4) no . . C25 C28 2.796(4) no . . C25 C32 3.117(3) no . . C26 C29 2.788(3) no . . C27 C30 2.782(4) no . . C30 C31 3.573(4) no . . C30 C32 3.552(4) no . . C30 C56 3.537(3) no . . C31 C34 2.793(3) no . . C31 C42 3.518(3) no . . C32 C35 2.778(4) no . . C32 C42 3.586(3) no . . C33 C36 2.767(3) no . . C37 C40 2.786(3) no . . C37 C44 3.067(4) no . . C37 C50 3.415(3) no . . C38 C41 2.776(4) no . . C38 C43 3.514(3) no . . C38 C49 3.102(3) no . . C39 C42 2.760(3) no . . C42 C44 3.564(4) no . . C43 C46 2.797(4) no . . C43 C54 3.254(4) no . . C44 C47 2.773(4) no . . C45 C48 2.778(4) no . . C48 C49 3.388(4) no . . C48 C54 3.288(4) no . . C49 C52 2.793(4) no . . C50 C53 2.760(3) no . . C50 C55 3.322(4) no . . C50 C57 3.211(4) no . . C51 C54 2.787(4) no . . C51 C55 3.511(4) no . . C51 C56 2.846(4) no . . C51 C57 3.500(4) no . . C55 C58 2.809(3) no . . C55 C62 3.336(3) no . . C55 C72 3.089(3) no . . C56 C59 2.769(4) no . . C57 C60 2.771(4) no . . C60 C61 3.144(3) no . . C60 C62 3.501(3) no . . C60 C67 3.517(3) no . . C60 C72 3.357(3) no . . C61 C64 2.804(4) no . . C61 C68 3.544(4) no . . C62 C65 2.771(4) no . . C63 C66 2.781(4) no . . C66 C67 3.086(4) no . . C66 C68 3.428(4) no . . C67 C70 2.807(4) no . . C68 C71 2.767(4) no . . C69 C72 2.777(3) no . . F1 C34 3.425(4) no . 1_545 F1 C35 3.484(4) no . 1_545 F1 C64 3.499(4) no . . F2 C34 3.416(4) no . 1_545 F2 C35 3.162(4) no . 1_545 F2 C73 3.213(6) no . 2_656 F3 C59 3.382(3) no . 2_657 F3 C70 3.580(3) no . 1_655 F3 C73 3.515(6) no . 2_656 F4 C26 3.548(3) no . . F4 C63 3.339(4) no . . F4 C70 3.399(3) no . 1_655 F5 C15 3.302(3) no . . F5 C21 3.318(4) no . . F6 C4 3.410(4) no . 2_656 F6 C69 3.371(3) no . 1_655 C4 F6 3.410(4) no . 2_656 C8 C17 3.513(4) no . 2_556 C15 F5 3.302(3) no . . C17 C8 3.513(4) no . 2_556 C21 F5 3.318(4) no . . C26 F4 3.548(3) no . . C33 C52 3.588(4) no . 1_655 C34 F1 3.425(4) no . 1_565 C34 F2 3.416(4) no . 1_565 C35 F1 3.484(4) no . 1_565 C35 F2 3.162(4) no . 1_565 C39 C51 3.496(4) no . 2_567 C39 C64 3.353(4) no . 1_565 C39 C65 3.465(4) no . 1_565 C51 C39 3.496(4) no . 2_567 C52 C33 3.588(4) no . 1_455 C59 F3 3.382(3) no . 2_657 C63 F4 3.339(4) no . . C64 F1 3.499(4) no . . C64 C39 3.353(4) no . 1_545 C65 C39 3.465(4) no . 1_545 C69 F6 3.371(3) no . 1_455 C70 F3 3.580(3) no . 1_455 C70 F4 3.399(3) no . 1_455 C73 F2 3.213(6) no . 2_656 C73 F3 3.515(6) no . 2_656 Cu1 H6 2.9400 no . . Cu1 H30 3.2214 no . . Cu1 H36 3.2815 no . . Cu1 H42 3.3390 no . . P1 H2 2.9578 no . . P1 H6 2.8261 no . . P1 H8 2.9460 no . . P1 H12 2.8466 no . . P1 H18 2.9327 no . . P1 H48 3.5892 no . . P2 H24 2.9663 no . . P2 H26 2.9466 no . . P2 H30 2.8347 no . . P2 H32 2.9465 no . . P2 H36 2.8295 no . . P2 H42 3.2487 no . . P3 H38 2.9104 no . . P3 H42 2.8608 no . . P3 H44 2.8923 no . . P3 H48 2.9019 no . . P3 H54 3.0125 no . . P4 H12 3.0154 no . . P4 H51 3.5353 no . . P4 H60 2.9632 no . . P4 H62 2.8291 no . . P4 H66 2.9715 no . . P4 H68 2.8184 no . . P4 H72 2.9982 no . . O1 H15 2.5941 no . . O1 H21 2.6652 no . . O1 H26 3.2969 no . . O1 H62 3.0660 no . . O2 H12 3.5292 no . . O2 H30 2.8925 no . . O2 H51 2.6451 no . . O2 H57 2.5695 no . . C1 H3 3.2713 no . . C1 H5 3.2735 no . . C1 H8 2.5908 no . . C2 H4 3.2591 no . . C2 H6 3.2600 no . . C2 H8 3.0219 no . . C3 H5 3.2460 no . . C4 H2 3.2568 no . . C4 H6 3.2538 no . . C5 H3 3.2454 no . . C6 H2 3.2620 no . . C6 H4 3.2561 no . . C6 H8 2.9964 no . . C6 H36 3.2275 no . . C6 H48 3.5668 no . . C7 H9 3.2711 no . . C7 H11 3.2791 no . . C7 H18 2.5677 no . . C7 H48 2.8744 no . . C8 H10 3.2635 no . . C8 H12 3.2695 no . . C8 H18 3.1757 no . . C8 H48 2.8183 no . . C9 H11 3.2615 no . . C9 H48 3.2661 no . . C10 H8 3.2621 no . . C10 H12 3.2587 no . . C11 H9 3.2617 no . . C12 H8 3.2717 no . . C12 H10 3.2584 no . . C12 H18 2.8687 no . . C12 H48 3.3684 no . . C12 H68 3.0835 no . . C13 H2 2.6744 no . . C13 H12 3.3009 no . . C13 H15 3.2922 no . . C13 H17 3.2775 no . . C13 H68 3.5322 no . . C14 H2 3.2454 no . . C14 H16 3.2511 no . . C14 H18 3.2545 no . . C14 H21 2.6756 no . . C14 H62 3.5794 no . . C15 H17 3.2662 no . . C15 H21 2.7672 no . . C16 H18 3.2598 no . . C17 H15 3.2690 no . . C17 H68 3.1494 no . . C18 H2 3.0284 no . . C18 H12 3.3811 no . . C18 H16 3.2624 no . . C18 H68 2.8881 no . . C19 H21 3.2901 no . . C19 H23 3.2675 no . . C19 H26 2.6864 no . . C19 H36 3.3465 no . . C20 H15 3.2188 no . . C20 H22 3.2396 no . . C20 H24 3.2625 no . . C20 H26 3.0744 no . . C21 H2 3.5944 no . . C21 H15 3.2011 no . . C21 H23 3.2655 no . . C22 H24 3.2583 no . . C23 H21 3.2705 no . . C24 H22 3.2563 no . . C24 H26 3.2891 no . . C24 H36 3.4074 no . . C25 H27 3.2734 no . . C25 H29 3.2835 no . . C25 H32 2.6558 no . . C25 H62 2.8614 no . . C26 H28 3.2712 no . . C26 H30 3.2744 no . . C26 H32 3.2039 no . . C26 H62 2.8966 no . . C26 H63 3.3514 no . . C27 H29 3.2650 no . . C27 H62 3.0097 no . . C27 H63 3.0519 no . . C28 H26 3.2706 no . . C28 H30 3.2655 no . . C28 H62 3.0900 no . . C29 H27 3.2637 no . . C29 H62 3.0476 no . . C30 H26 3.2760 no . . C30 H28 3.2671 no . . C30 H32 3.0373 no . . C30 H42 3.4289 no . . C30 H62 2.9276 no . . C31 H24 2.6376 no . . C31 H30 3.4962 no . . C31 H33 3.2681 no . . C31 H35 3.2757 no . . C31 H42 2.5811 no . . C32 H24 3.3182 no . . C32 H30 3.5799 no . . C32 H34 3.2650 no . . C32 H36 3.2591 no . . C32 H41 3.5570 no . . C32 H42 2.7384 no . . C33 H35 3.2546 no . . C33 H41 3.1792 no . . C33 H42 3.1560 no . . C34 H32 3.2617 no . . C34 H36 3.2600 no . . C34 H41 3.5399 no . . C34 H42 3.4156 no . . C35 H33 3.2546 no . . C35 H42 3.3181 no . . C35 H44 3.5525 no . . C36 H6 3.5981 no . . C36 H24 2.9569 no . . C36 H32 3.2616 no . . C36 H34 3.2619 no . . C36 H42 2.9001 no . . C37 H39 3.2664 no . . C37 H41 3.2649 no . . C37 H44 2.6008 no . . C38 H40 3.2666 no . . C38 H42 3.2552 no . . C38 H44 3.1828 no . . C39 H41 3.2487 no . . C40 H38 3.2657 no . . C40 H42 3.2536 no . . C41 H39 3.2465 no . . C41 H44 3.5592 no . . C42 H30 3.1834 no . . C42 H38 3.2568 no . . C42 H40 3.2579 no . . C42 H44 2.8513 no . . C43 H6 3.0593 no . . C43 H38 3.4990 no . . C43 H45 3.2754 no . . C43 H47 3.2714 no . . C43 H54 2.8224 no . . C44 H46 3.2667 no . . C44 H48 3.2679 no . . C45 H47 3.2543 no . . C46 H44 3.2632 no . . C46 H48 3.2667 no . . C47 H6 3.2166 no . . C47 H45 3.2553 no . . C48 H6 2.8205 no . . C48 H44 3.2674 no . . C48 H46 3.2687 no . . C48 H54 2.6843 no . . C49 H12 3.2422 no . . C49 H38 2.6852 no . . C49 H48 3.0793 no . . C49 H51 3.2885 no . . C49 H53 3.2766 no . . C50 H12 3.0579 no . . C50 H38 3.3278 no . . C50 H52 3.2472 no . . C50 H54 3.2542 no . . C50 H57 3.1845 no . . C51 H12 3.2790 no . . C51 H53 3.2656 no . . C51 H57 3.5664 no . . C52 H11 3.1131 no . . C52 H54 3.2578 no . . C53 H11 3.1173 no . . C53 H51 3.2677 no . . C54 H38 3.0111 no . . C54 H48 2.8922 no . . C54 H52 3.2598 no . . C55 H29 3.5961 no . . C55 H30 3.5345 no . . C55 H51 3.0199 no . . C55 H57 3.2897 no . . C55 H59 3.2933 no . . C55 H62 3.0923 no . . C55 H72 2.6346 no . . C56 H29 3.4492 no . . C56 H30 3.0094 no . . C56 H51 2.5637 no . . C56 H58 3.2523 no . . C56 H60 3.2489 no . . C56 H72 3.4345 no . . C57 H29 3.2326 no . . C57 H30 3.3878 no . . C57 H51 3.1462 no . . C57 H59 3.2630 no . . C58 H29 3.0943 no . . C58 H60 3.2540 no . . C59 H29 3.1838 no . . C59 H57 3.2646 no . . C59 H72 3.4337 no . . C60 H29 3.4261 no . . C60 H58 3.2573 no . . C60 H62 3.3918 no . . C60 H72 2.6540 no . . C61 H60 2.7359 no . . C61 H63 3.2805 no . . C61 H65 3.2783 no . . C61 H68 3.5095 no . . C62 H15 3.3029 no . . C62 H60 3.1522 no . . C62 H64 3.2652 no . . C62 H66 3.2669 no . . C63 H15 2.9625 no . . C63 H65 3.2570 no . . C64 H15 3.0827 no . . C64 H62 3.2614 no . . C64 H66 3.2658 no . . C65 H15 3.5368 no . . C65 H16 3.3973 no . . C65 H63 3.2580 no . . C66 H60 3.3740 no . . C66 H62 3.2658 no . . C66 H64 3.2684 no . . C66 H68 3.4492 no . . C67 H12 3.1619 no . . C67 H51 3.2346 no . . C67 H60 3.4694 no . . C67 H66 2.6211 no . . C67 H69 3.2851 no . . C67 H71 3.2763 no . . C68 H12 2.9632 no . . C68 H66 2.7765 no . . C68 H70 3.2608 no . . C68 H72 3.2643 no . . C69 H66 3.5119 no . . C69 H71 3.2538 no . . C70 H68 3.2566 no . . C70 H72 3.2640 no . . C71 H69 3.2548 no . . C72 H51 3.0360 no . . C72 H60 3.3191 no . . C72 H66 3.2866 no . . C72 H68 3.2616 no . . C72 H70 3.2682 no . . H2 H3 2.3412 no . . H2 H8 3.3443 no . . H2 H18 3.2244 no . . H2 H21 3.3505 no . . H3 H4 2.3176 no . . H4 H5 2.3335 no . . H5 H6 2.3353 no . . H6 H8 3.3074 no . . H6 H36 2.6903 no . . H6 H48 2.9862 no . . H8 H9 2.3409 no . . H8 H18 3.5396 no . . H8 H48 3.0685 no . . H9 H10 2.3324 no . . H10 H11 2.3371 no . . H11 H12 2.3339 no . . H11 H52 3.2732 no . . H11 H53 3.2845 no . . H11 H68 3.5337 no . . H12 H18 3.0764 no . . H12 H68 2.5871 no . . H15 H16 2.3530 no . . H15 H21 2.6665 no . . H15 H63 3.2193 no . . H15 H64 3.3877 no . . H16 H17 2.3265 no . . H16 H65 3.4442 no . . H17 H18 2.3376 no . . H17 H68 3.2496 no . . H18 H68 2.8264 no . . H21 H22 2.3403 no . . H22 H23 2.3292 no . . H23 H24 2.3322 no . . H24 H26 3.5847 no . . H24 H36 3.0820 no . . H26 H27 2.3395 no . . H26 H32 3.5221 no . . H26 H62 3.4104 no . . H26 H63 3.4435 no . . H27 H28 2.3392 no . . H27 H62 3.5690 no . . H27 H63 2.9359 no . . H28 H29 2.3377 no . . H29 H30 2.3412 no . . H29 H58 3.4835 no . . H29 H59 3.5983 no . . H30 H32 3.2656 no . . H30 H42 2.7419 no . . H30 H57 3.5847 no . . H30 H62 3.4512 no . . H32 H33 2.3385 no . . H32 H42 3.1535 no . . H33 H34 2.3279 no . . H33 H41 3.1993 no . . H34 H35 2.3440 no . . H35 H36 2.3325 no . . H35 H44 3.4444 no . . H36 H42 3.3745 no . . H38 H39 2.3400 no . . H38 H44 3.5931 no . . H38 H54 3.1445 no . . H39 H40 2.3297 no . . H40 H41 2.3334 no . . H41 H42 2.3351 no . . H42 H44 3.0836 no . . H44 H45 2.3361 no . . H45 H46 2.3363 no . . H46 H47 2.3374 no . . H47 H48 2.3340 no . . H48 H54 2.4219 no . . H51 H52 2.3473 no . . H51 H57 3.3965 no . . H51 H72 2.8623 no . . H52 H53 2.3259 no . . H53 H54 2.3408 no . . H57 H58 2.3315 no . . H58 H59 2.3442 no . . H59 H60 2.3288 no . . H60 H62 3.2834 no . . H60 H72 2.7209 no . . H62 H63 2.3325 no . . H63 H64 2.3411 no . . H64 H65 2.3355 no . . H65 H66 2.3337 no . . H66 H68 2.9424 no . . H68 H69 2.3262 no . . H69 H70 2.3396 no . . H70 H71 2.3349 no . . H71 H72 2.3325 no . . Cl1 H16 3.2714 no . 2_556 Cl1 H17 3.1879 no . 2_556 Cl1 H54 3.3703 no . 2_566 Cl1 H58 3.3299 no . 1_554 Cl1 H59 3.2631 no . 1_554 Cl1 H65 3.4233 no . 2_556 Cl2 H46 3.4696 no . . Cl2 H53 3.1616 no . 2_566 Cl2 H54 3.1067 no . 2_566 P5 H28 3.5794 no . 2_657 P5 H34 3.4991 no . 1_545 P5 H70 3.5427 no . 1_655 P5 H73A 3.3203 no . 2_656 F1 H28 2.9799 no . 2_657 F1 H34 3.0029 no . 1_545 F1 H35 3.1400 no . 1_545 F1 H44 3.1802 no . 1_545 F1 H45 3.3007 no . 1_545 F1 H63 3.2274 no . . F1 H64 2.8531 no . . F2 H34 2.9366 no . 1_545 F2 H35 2.4131 no . 1_545 F2 H73A 2.5416 no . 2_656 F2 H73B 3.1142 no . 2_656 F3 H28 3.0788 no . 2_657 F3 H29 3.1226 no . 2_657 F3 H34 2.7259 no . 1_545 F3 H58 3.5916 no . 2_657 F3 H59 2.9071 no . 2_657 F3 H69 3.5077 no . 1_655 F3 H70 3.0876 no . 1_655 F3 H73A 2.5757 no . 2_656 F4 H15 3.3792 no . . F4 H26 2.9537 no . . F4 H27 3.2945 no . . F4 H28 2.8427 no . 2_657 F4 H63 2.5923 no . . F4 H69 3.5939 no . 1_655 F4 H70 2.5242 no . 1_655 F5 H15 2.4532 no . . F5 H21 2.8610 no . . F5 H45 2.8148 no . 1_545 F6 H4 2.4782 no . 2_656 F6 H22 3.5666 no . . F6 H69 2.6000 no . 1_655 F6 H70 3.2647 no . 1_655 F6 H73A 3.1202 no . 2_656 F6 H73B 3.2426 no . 2_656 C2 H18 2.9240 no . 2_556 C3 H17 3.3550 no . 2_556 C3 H18 2.8868 no . 2_556 C3 H22 3.4604 no . 2_656 C3 H23 3.0547 no . 2_656 C3 H69 3.5841 no . 2_556 C4 H17 3.2910 no . 2_556 C4 H22 3.2572 no . 2_656 C4 H69 3.3874 no . 2_556 C4 H73B 3.2011 no . . C5 H17 3.5555 no . 2_556 C5 H73B 3.0506 no . . C8 H2 3.0832 no . 2_556 C8 H17 3.4642 no . 2_556 C9 H2 2.9357 no . 2_556 C10 H2 3.4037 no . 2_556 C10 H3 3.2093 no . 2_556 C10 H23 3.1091 no . 1_455 C11 H3 3.0726 no . 2_556 C11 H23 3.3747 no . 1_455 C12 H3 3.4580 no . 2_556 C15 H9 3.4241 no . 2_556 C16 H9 3.0678 no . 2_556 C16 H45 3.4977 no . 1_545 C17 H8 2.7988 no . 2_556 C17 H9 3.1969 no . 2_556 C18 H8 3.0298 no . 2_556 C22 H4 3.5536 no . 2_656 C22 H22 3.2249 no . 2_656 C22 H23 3.4827 no . 2_656 C23 H3 3.1871 no . 2_656 C23 H10 3.4099 no . 1_655 C23 H22 3.1785 no . 2_656 C24 H11 3.5609 no . 1_655 C25 H40 3.3873 no . 2_667 C26 H40 3.0488 no . 2_667 C26 H70 3.1994 no . 1_655 C27 H27 3.4606 no . 2_657 C27 H40 2.9242 no . 2_667 C27 H63 3.5384 no . 2_657 C27 H70 3.2101 no . 1_655 C27 H71 3.4537 no . 1_655 C28 H27 3.4065 no . 2_657 C28 H40 3.1544 no . 2_667 C28 H41 3.5643 no . 2_667 C28 H63 3.3336 no . 2_657 C29 H40 3.4850 no . 2_667 C29 H41 3.0692 no . 2_667 C30 H40 3.5945 no . 2_667 C30 H41 3.2271 no . 2_667 C32 H40 3.3035 no . 2_667 C32 H41 3.3643 no . 2_667 C32 H52 3.1102 no . 1_655 C33 H52 2.9413 no . 1_655 C33 H53 3.0352 no . 1_655 C34 H29 3.4946 no . 2_667 C34 H53 3.0463 no . 1_655 C34 H58 3.5889 no . 2_667 C38 H51 3.3679 no . 2_567 C38 H64 3.3414 no . 1_565 C38 H65 3.0604 no . 1_565 C39 H51 2.8475 no . 2_567 C39 H52 3.1173 no . 2_567 C39 H64 2.9056 no . 1_565 C39 H65 3.1031 no . 1_565 C39 H71 3.5150 no . 2_567 C39 H72 3.5498 no . 2_567 C40 H32 2.7649 no . 2_667 C40 H52 3.2018 no . 2_567 C40 H64 3.0121 no . 1_565 C41 H32 2.9162 no . 2_667 C41 H33 3.3965 no . 2_667 C41 H64 3.5327 no . 1_565 C44 H64 3.5639 no . 1_565 C45 H16 2.9741 no . 1_565 C46 H16 3.1914 no . 1_565 C46 H47 3.3269 no . 2_566 C47 H47 3.3080 no . 2_566 C51 H39 3.0509 no . 2_567 C51 H57 3.5110 no . 2_567 C52 H33 3.2762 no . 1_455 C52 H39 3.4406 no . 2_567 C52 H57 3.0183 no . 2_567 C53 H33 3.4600 no . 1_455 C53 H57 3.1177 no . 2_567 C53 H58 2.9206 no . 2_567 C54 H58 3.2046 no . 2_567 C57 H33 3.3946 no . 2_667 C57 H38 3.5295 no . 2_567 C58 H34 3.3986 no . 2_667 C58 H38 3.5598 no . 2_567 C58 H53 3.4597 no . 2_567 C59 H66 3.2024 no . 2_557 C60 H66 3.4439 no . 2_557 C61 H71 3.5804 no . 2_557 C62 H71 3.3009 no . 2_557 C63 H27 3.5330 no . 2_657 C63 H28 3.4547 no . 2_657 C63 H71 3.0351 no . 2_557 C64 H39 3.2970 no . 1_545 C64 H71 3.0649 no . 2_557 C65 H39 3.1993 no . 1_545 C65 H71 3.3264 no . 2_557 C65 H72 3.3026 no . 2_557 C66 H71 3.5702 no . 2_557 C66 H72 3.2930 no . 2_557 C69 H4 3.5972 no . 2_556 C69 H59 3.4123 no . 2_557 C70 H26 3.2267 no . 1_455 C70 H27 3.2799 no . 1_455 C70 H59 3.3663 no . 2_557 C70 H60 3.4521 no . 2_557 C71 H27 3.3925 no . 1_455 C71 H39 3.0967 no . 2_567 C71 H60 2.8745 no . 2_557 C72 H39 2.9568 no . 2_567 C72 H60 3.0500 no . 2_557 C73 H5 3.4614 no . . C73 H58 3.4602 no . 1_554 H2 C8 3.0832 no . 2_556 H2 C9 2.9357 no . 2_556 H2 C10 3.4037 no . 2_556 H2 H8 3.3092 no . 2_556 H2 H9 3.0854 no . 2_556 H2 H18 2.8677 no . 2_556 H3 C10 3.2093 no . 2_556 H3 C11 3.0726 no . 2_556 H3 C12 3.4580 no . 2_556 H3 C23 3.1871 no . 2_656 H3 H10 3.4940 no . 2_556 H3 H11 3.2658 no . 2_556 H3 H18 2.7971 no . 2_556 H3 H22 3.4465 no . 2_656 H3 H23 2.4842 no . 2_656 H3 H68 3.2627 no . 2_556 H3 H69 3.0840 no . 2_556 H4 F6 2.4782 no . 2_656 H4 C22 3.5536 no . 2_656 H4 C69 3.5972 no . 2_556 H4 H17 3.5801 no . 2_556 H4 H22 3.0867 no . 2_656 H4 H69 2.6873 no . 2_556 H4 H73B 2.7999 no . . H5 C73 3.4614 no . . H5 H73B 2.4943 no . . H8 C17 2.7988 no . 2_556 H8 C18 3.0298 no . 2_556 H8 H2 3.3092 no . 2_556 H8 H17 2.6121 no . 2_556 H8 H18 2.9999 no . 2_556 H9 C15 3.4241 no . 2_556 H9 C16 3.0678 no . 2_556 H9 C17 3.1969 no . 2_556 H9 H2 3.0854 no . 2_556 H9 H16 3.2900 no . 2_556 H9 H17 3.4967 no . 2_556 H9 H21 3.2931 no . 2_556 H9 H46 3.4757 no . 2_566 H10 C23 3.4099 no . 1_455 H10 H3 3.4940 no . 2_556 H10 H23 2.6697 no . 1_455 H10 H24 3.1211 no . 1_455 H11 C24 3.5609 no . 1_455 H11 H3 3.2658 no . 2_556 H11 H23 3.1560 no . 1_455 H11 H24 2.9697 no . 1_455 H15 F4 3.3792 no . . H15 F5 2.4532 no . . H15 H45 3.1693 no . 1_545 H16 Cl1 3.2714 no . 2_556 H16 C45 2.9741 no . 1_545 H16 C46 3.1914 no . 1_545 H16 H9 3.2900 no . 2_556 H16 H45 2.8145 no . 1_545 H16 H46 3.1976 no . 1_545 H17 Cl1 3.1879 no . 2_556 H17 C3 3.3550 no . 2_556 H17 C4 3.2910 no . 2_556 H17 C5 3.5555 no . 2_556 H17 C8 3.4642 no . 2_556 H17 H4 3.5801 no . 2_556 H17 H8 2.6121 no . 2_556 H17 H9 3.4967 no . 2_556 H18 C2 2.9240 no . 2_556 H18 C3 2.8868 no . 2_556 H18 H2 2.8677 no . 2_556 H18 H3 2.7971 no . 2_556 H18 H8 2.9999 no . 2_556 H21 F5 2.8610 no . . H21 H9 3.2931 no . 2_556 H22 F6 3.5666 no . . H22 C3 3.4604 no . 2_656 H22 C4 3.2572 no . 2_656 H22 C22 3.2249 no . 2_656 H22 C23 3.1785 no . 2_656 H22 H3 3.4465 no . 2_656 H22 H4 3.0867 no . 2_656 H22 H22 3.0486 no . 2_656 H22 H23 2.9721 no . 2_656 H23 C3 3.0547 no . 2_656 H23 C10 3.1091 no . 1_655 H23 C11 3.3747 no . 1_655 H23 C22 3.4827 no . 2_656 H23 H3 2.4842 no . 2_656 H23 H10 2.6697 no . 1_655 H23 H11 3.1560 no . 1_655 H23 H22 2.9721 no . 2_656 H24 H10 3.1211 no . 1_655 H24 H11 2.9697 no . 1_655 H26 F4 2.9537 no . . H26 C70 3.2267 no . 1_655 H26 H40 3.4462 no . 2_667 H26 H70 2.5959 no . 1_655 H27 F4 3.2945 no . . H27 C27 3.4606 no . 2_657 H27 C28 3.4065 no . 2_657 H27 C63 3.5330 no . 2_657 H27 C70 3.2799 no . 1_655 H27 C71 3.3925 no . 1_655 H27 H27 3.0040 no . 2_657 H27 H28 2.9047 no . 2_657 H27 H40 3.2619 no . 2_667 H27 H63 3.0596 no . 2_657 H27 H70 2.6180 no . 1_655 H27 H71 2.8399 no . 1_655 H28 P5 3.5794 no . 2_657 H28 F1 2.9799 no . 2_657 H28 F3 3.0788 no . 2_657 H28 F4 2.8427 no . 2_657 H28 C63 3.4547 no . 2_657 H28 H27 2.9047 no . 2_657 H28 H40 3.5981 no . 2_667 H28 H63 2.6429 no . 2_657 H28 H64 3.5312 no . 2_657 H28 H70 3.4826 no . 2_557 H29 F3 3.1226 no . 2_657 H29 C34 3.4946 no . 2_667 H29 H33 3.1615 no . 2_667 H29 H34 2.9218 no . 2_667 H29 H41 3.1686 no . 2_667 H30 H33 3.5646 no . 2_667 H30 H41 3.4266 no . 2_667 H32 C40 2.7649 no . 2_667 H32 C41 2.9162 no . 2_667 H32 H40 2.3859 no . 2_667 H32 H41 2.6607 no . 2_667 H32 H52 2.9671 no . 1_655 H33 C41 3.3965 no . 2_667 H33 C52 3.2762 no . 1_655 H33 C53 3.4600 no . 1_655 H33 C57 3.3946 no . 2_667 H33 H29 3.1615 no . 2_667 H33 H30 3.5646 no . 2_667 H33 H41 3.4549 no . 2_667 H33 H52 2.6703 no . 1_655 H33 H53 3.0379 no . 1_655 H33 H57 2.9731 no . 2_667 H33 H58 3.4376 no . 2_667 H34 P5 3.4991 no . 1_565 H34 F1 3.0029 no . 1_565 H34 F2 2.9366 no . 1_565 H34 F3 2.7259 no . 1_565 H34 C58 3.3986 no . 2_667 H34 H29 2.9218 no . 2_667 H34 H53 3.0747 no . 1_655 H34 H58 2.9300 no . 2_667 H34 H73A 3.0217 no . 2_666 H35 F1 3.1400 no . 1_565 H35 F2 2.4131 no . 1_565 H38 C57 3.5295 no . 2_567 H38 C58 3.5598 no . 2_567 H38 H51 3.2430 no . 2_567 H38 H57 3.5172 no . 2_567 H38 H58 3.5607 no . 2_567 H38 H65 2.8550 no . 1_565 H39 C51 3.0509 no . 2_567 H39 C52 3.4406 no . 2_567 H39 C64 3.2970 no . 1_565 H39 C65 3.1993 no . 1_565 H39 C71 3.0967 no . 2_567 H39 C72 2.9568 no . 2_567 H39 H51 2.2558 no . 2_567 H39 H52 3.0480 no . 2_567 H39 H64 3.1134 no . 1_565 H39 H65 2.9191 no . 1_565 H39 H71 2.8691 no . 2_567 H39 H72 2.6189 no . 2_567 H40 C25 3.3873 no . 2_667 H40 C26 3.0488 no . 2_667 H40 C27 2.9242 no . 2_667 H40 C28 3.1544 no . 2_667 H40 C29 3.4850 no . 2_667 H40 C30 3.5945 no . 2_667 H40 C32 3.3035 no . 2_667 H40 H26 3.4462 no . 2_667 H40 H27 3.2619 no . 2_667 H40 H28 3.5981 no . 2_667 H40 H32 2.3859 no . 2_667 H40 H52 3.2070 no . 2_567 H40 H64 3.2689 no . 1_565 H40 H71 3.2004 no . 2_567 H41 C28 3.5643 no . 2_667 H41 C29 3.0692 no . 2_667 H41 C30 3.2271 no . 2_667 H41 C32 3.3643 no . 2_667 H41 H29 3.1686 no . 2_667 H41 H30 3.4266 no . 2_667 H41 H32 2.6607 no . 2_667 H41 H33 3.4549 no . 2_667 H44 F1 3.1802 no . 1_565 H44 H64 2.8951 no . 1_565 H45 F1 3.3007 no . 1_565 H45 F5 2.8148 no . 1_565 H45 C16 3.4977 no . 1_565 H45 H15 3.1693 no . 1_565 H45 H16 2.8145 no . 1_565 H46 Cl2 3.4696 no . . H46 H9 3.4757 no . 2_566 H46 H16 3.1976 no . 1_565 H46 H47 2.8060 no . 2_566 H47 C46 3.3269 no . 2_566 H47 C47 3.3080 no . 2_566 H47 H46 2.8060 no . 2_566 H47 H47 2.7548 no . 2_566 H51 C38 3.3679 no . 2_567 H51 C39 2.8475 no . 2_567 H51 H38 3.2430 no . 2_567 H51 H39 2.2558 no . 2_567 H52 C32 3.1102 no . 1_455 H52 C33 2.9413 no . 1_455 H52 C39 3.1173 no . 2_567 H52 C40 3.2018 no . 2_567 H52 H32 2.9671 no . 1_455 H52 H33 2.6703 no . 1_455 H52 H39 3.0480 no . 2_567 H52 H40 3.2070 no . 2_567 H52 H57 3.1674 no . 2_567 H53 Cl2 3.1616 no . 2_566 H53 C33 3.0352 no . 1_455 H53 C34 3.0463 no . 1_455 H53 C58 3.4597 no . 2_567 H53 H33 3.0379 no . 1_455 H53 H34 3.0747 no . 1_455 H53 H57 3.3236 no . 2_567 H53 H58 2.6526 no . 2_567 H54 Cl1 3.3703 no . 2_566 H54 Cl2 3.1067 no . 2_566 H54 H58 3.1433 no . 2_567 H57 C51 3.5110 no . 2_567 H57 C52 3.0183 no . 2_567 H57 C53 3.1177 no . 2_567 H57 H33 2.9731 no . 2_667 H57 H38 3.5172 no . 2_567 H57 H52 3.1674 no . 2_567 H57 H53 3.3236 no . 2_567 H58 Cl1 3.3299 no . 1_556 H58 F3 3.5916 no . 2_657 H58 C34 3.5889 no . 2_667 H58 C53 2.9206 no . 2_567 H58 C54 3.2046 no . 2_567 H58 C73 3.4602 no . 1_556 H58 H33 3.4376 no . 2_667 H58 H34 2.9300 no . 2_667 H58 H38 3.5607 no . 2_567 H58 H53 2.6526 no . 2_567 H58 H54 3.1433 no . 2_567 H58 H73A 2.9505 no . 1_556 H59 Cl1 3.2631 no . 1_556 H59 F3 2.9071 no . 2_657 H59 C69 3.4123 no . 2_557 H59 C70 3.3663 no . 2_557 H59 H66 2.7694 no . 2_557 H59 H73A 3.1755 no . 1_556 H60 C70 3.4521 no . 2_557 H60 C71 2.8745 no . 2_557 H60 C72 3.0500 no . 2_557 H60 H66 3.2059 no . 2_557 H60 H71 2.9295 no . 2_557 H60 H72 3.2023 no . 2_557 H63 F1 3.2274 no . . H63 F4 2.5923 no . . H63 C27 3.5384 no . 2_657 H63 C28 3.3336 no . 2_657 H63 H27 3.0596 no . 2_657 H63 H28 2.6429 no . 2_657 H63 H71 3.3881 no . 2_557 H64 F1 2.8531 no . . H64 C38 3.3414 no . 1_545 H64 C39 2.9056 no . 1_545 H64 C40 3.0121 no . 1_545 H64 C41 3.5327 no . 1_545 H64 C44 3.5639 no . 1_545 H64 H28 3.5312 no . 2_657 H64 H39 3.1134 no . 1_545 H64 H40 3.2689 no . 1_545 H64 H44 2.8951 no . 1_545 H64 H71 3.4502 no . 2_557 H65 Cl1 3.4233 no . 2_556 H65 C38 3.0604 no . 1_545 H65 C39 3.1031 no . 1_545 H65 H38 2.8550 no . 1_545 H65 H39 2.9191 no . 1_545 H65 H72 3.3716 no . 2_557 H66 C59 3.2024 no . 2_557 H66 C60 3.4439 no . 2_557 H66 H59 2.7694 no . 2_557 H66 H60 3.2059 no . 2_557 H66 H72 3.3525 no . 2_557 H68 H3 3.2627 no . 2_556 H69 F3 3.5077 no . 1_455 H69 F4 3.5939 no . 1_455 H69 F6 2.6000 no . 1_455 H69 C3 3.5841 no . 2_556 H69 C4 3.3874 no . 2_556 H69 H3 3.0840 no . 2_556 H69 H4 2.6873 no . 2_556 H70 P5 3.5427 no . 1_455 H70 F3 3.0876 no . 1_455 H70 F4 2.5242 no . 1_455 H70 F6 3.2647 no . 1_455 H70 C26 3.1994 no . 1_455 H70 C27 3.2101 no . 1_455 H70 H26 2.5959 no . 1_455 H70 H27 2.6180 no . 1_455 H70 H28 3.4826 no . 2_557 H71 C27 3.4537 no . 1_455 H71 C39 3.5150 no . 2_567 H71 C61 3.5804 no . 2_557 H71 C62 3.3009 no . 2_557 H71 C63 3.0351 no . 2_557 H71 C64 3.0649 no . 2_557 H71 C65 3.3264 no . 2_557 H71 C66 3.5702 no . 2_557 H71 H27 2.8399 no . 1_455 H71 H39 2.8691 no . 2_567 H71 H40 3.2004 no . 2_567 H71 H60 2.9295 no . 2_557 H71 H63 3.3881 no . 2_557 H71 H64 3.4502 no . 2_557 H72 C39 3.5498 no . 2_567 H72 C65 3.3026 no . 2_557 H72 C66 3.2930 no . 2_557 H72 H39 2.6189 no . 2_567 H72 H60 3.2023 no . 2_557 H72 H65 3.3716 no . 2_557 H72 H66 3.3525 no . 2_557 H73A P5 3.3203 no . 2_656 H73A F2 2.5416 no . 2_656 H73A F3 2.5757 no . 2_656 H73A F6 3.1202 no . 2_656 H73A H34 3.0217 no . 2_666 H73A H58 2.9505 no . 1_554 H73A H59 3.1755 no . 1_554 H73B F2 3.1142 no . 2_656 H73B F6 3.2426 no . 2_656 H73B C4 3.2011 no . . H73B C5 3.0506 no . . H73B H4 2.7999 no . . H73B H5 2.4943 no . . #============================================================================== #============================================================================== # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.500 0.500 207 48 ' ' 2 0.322 0.800 0.178 11 0 ' ' 3 0.678 0.200 0.822 11 0 ' ' _platon_squeeze_details ; ; #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 939003' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_Cu(xantphos)(MeCN)Et2O-CHC #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C44 H36 Cl3 Cu F6 N2 O P3' _chemical_formula_moiety 'C43 H35 Cu N2 O P2, F6 P, C H Cl3' _chemical_formula_weight 985.60 _chemical_melting_point ? _chemical_absolute_configuration . #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,-Z #------------------------------------------------------------------------------ _cell_length_a 9.34779(17) _cell_length_b 26.3269(5) _cell_length_c 19.0803(4) _cell_angle_alpha 90.0000 _cell_angle_beta 105.3489(7) _cell_angle_gamma 90.0000 _cell_volume 4528.15(15) _cell_formula_units_Z 4 _cell_measurement_reflns_used 56662 _cell_measurement_theta_min 3.10 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.140 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.070 _exptl_crystal_density_diffrn 1.446 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2004.00 _exptl_absorpt_coefficient_mu 0.826 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.794 _exptl_absorpt_correction_T_max 0.944 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 78726 _diffrn_reflns_av_R_equivalents 0.0330 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 20695 _reflns_number_gt 16807 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0634 _refine_ls_wR_factor_ref 0.1852 _refine_ls_number_restraints 5 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 20695 _refine_ls_number_parameters 1102 _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1045P)^2^+4.5413P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 2.990 _refine_diff_density_min -2.060 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 10108 Friedel Pairs' _refine_ls_abs_structure_Flack 0.416(19) _iucr_refine_instructions_details ; DFIX 1.4600 0.0200 C42A C43A DFIX 1.4600 0.0200 C42B C43B DFIX 1.4600 0.0200 C85A C86A DFIX 1.4600 0.0200 C85B C86B ; 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.3201 1.2651 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Cu1 Cu 0.17475(8) 0.32868(2) 0.26773(4) 0.03246(19) Uani 1.0 2 d . . . Cu2 Cu 0.17461(8) 0.61956(2) 0.26796(5) 0.03216(19) Uani 1.0 2 d . . . Cl1 Cl -0.4610(3) 0.4789(4) -0.09539(13) 0.1574(16) Uani 1.0 2 d . . . Cl2 Cl -0.1986(5) 0.52810(9) -0.03337(18) 0.1178(14) Uani 1.0 2 d . . . Cl3 Cl -0.1799(4) 0.42182(11) -0.03314(15) 0.0863(8) Uani 1.0 2 d . . . Cl4 Cl 0.04618(17) 0.47396(12) 0.83718(7) 0.0701(4) Uani 1.0 2 d . . . Cl5 Cl 0.2296(4) 0.52370(18) 0.7600(2) 0.165(3) Uani 1.0 2 d . . . Cl6 Cl 0.2209(3) 0.4103(2) 0.76568(15) 0.1459(19) Uani 1.0 2 d . . . P1 P 0.11128(17) 0.28937(6) 0.15785(10) 0.0284(4) Uani 1.0 2 d . . . P2 P 0.10155(19) 0.28802(7) 0.35767(10) 0.0346(4) Uani 1.0 2 d . . . P3 P 0.10214(18) 0.66074(7) 0.35827(10) 0.0333(4) Uani 1.0 2 d . . . P4 P 0.11268(17) 0.65911(6) 0.15812(9) 0.0266(4) Uani 1.0 2 d . . . P5 P 0.70491(13) 0.47396(10) 0.54432(5) 0.0425(3) Uani 1.0 2 d . . . P6 P 0.64455(11) 0.47436(12) 0.18438(6) 0.0460(3) Uani 1.0 2 d . . . F1 F 0.8536(5) 0.4756(3) 0.60916(14) 0.0774(10) Uani 1.0 2 d . . . F2 F 0.6064(5) 0.4728(3) 0.60137(17) 0.0778(10) Uani 1.0 2 d . . . F3 F 0.5568(3) 0.4744(3) 0.47895(16) 0.0618(7) Uani 1.0 2 d . . . F4 F 0.7995(3) 0.4747(2) 0.48597(11) 0.0404(5) Uani 1.0 2 d . . . F5 F 0.7057(6) 0.41315(16) 0.5443(3) 0.0561(13) Uani 1.0 2 d . . . F6 F 0.7065(7) 0.53376(18) 0.5457(3) 0.0626(15) Uani 1.0 2 d . . . F7 F 0.7487(4) 0.4738(4) 0.26403(17) 0.0896(12) Uani 1.0 2 d . . . F8 F 0.5117(5) 0.4818(5) 0.2128(4) 0.158(4) Uani 1.0 2 d . . . F9 F 0.5457(4) 0.4725(3) 0.10185(16) 0.0737(9) Uani 1.0 2 d . . . F10 F 0.7717(7) 0.4552(5) 0.1537(4) 0.187(7) Uani 1.0 2 d . . . F11 F 0.6075(12) 0.4160(3) 0.1895(4) 0.151(4) Uani 1.0 2 d . . . F12 F 0.6710(15) 0.5289(3) 0.1818(5) 0.238(8) Uani 1.0 2 d . . . O1 O 0.1452(5) 0.20802(18) 0.2658(3) 0.0292(10) Uani 1.0 2 d . . . O2 O 0.1454(5) 0.73895(18) 0.2651(3) 0.0280(10) Uani 1.0 2 d . . . N1 N 0.3882(7) 0.3510(3) 0.3056(3) 0.0361(13) Uani 1.0 2 d . . . N2 N 0.3858(7) 0.5979(3) 0.3073(4) 0.0378(14) Uani 1.0 2 d . . . N3A N 0.0768(15) 0.5500(5) 0.2891(7) 0.046(4) Uani 0.502(11) 2 d P A 1 N3B N 0.1138(12) 0.5463(5) 0.2250(6) 0.032(3) Uani 0.498(11) 2 d P A 2 N4A N 0.1105(15) 0.4029(5) 0.2317(8) 0.043(4) Uani 0.502(11) 2 d P A 1 N4B N 0.0735(11) 0.3989(5) 0.2878(6) 0.035(3) Uani 0.498(11) 2 d P A 2 C1 C 0.1513(7) 0.3237(3) 0.0805(4) 0.0298(14) Uani 1.0 2 d . . . C2 C 0.2742(7) 0.3563(3) 0.0973(4) 0.0291(13) Uani 1.0 2 d . . . C3 C 0.3061(8) 0.3830(3) 0.0395(5) 0.0393(17) Uani 1.0 2 d . . . C4 C 0.2197(9) 0.3754(3) -0.0306(5) 0.0433(18) Uani 1.0 2 d . . . C5 C 0.1016(9) 0.3440(3) -0.0453(5) 0.0425(17) Uani 1.0 2 d . . . C6 C 0.0635(8) 0.3180(3) 0.0101(5) 0.0380(16) Uani 1.0 2 d . . . C7 C -0.0861(8) 0.2780(3) 0.1270(4) 0.0321(15) Uani 1.0 2 d . . . C8 C -0.1772(7) 0.3211(3) 0.1134(4) 0.0347(15) Uani 1.0 2 d . . . C9 C -0.3336(8) 0.3162(4) 0.0894(5) 0.0432(18) Uani 1.0 2 d . . . C10 C -0.3963(8) 0.2672(3) 0.0819(4) 0.0394(17) Uani 1.0 2 d . . . C11 C -0.3057(8) 0.2253(4) 0.0936(5) 0.0440(18) Uani 1.0 2 d . . . C12 C -0.1500(7) 0.2305(3) 0.1176(4) 0.0370(16) Uani 1.0 2 d . . . C13 C 0.2124(7) 0.1942(3) 0.2123(3) 0.0263(13) Uani 1.0 2 d . . . C14 C 0.1937(7) 0.2269(3) 0.1527(4) 0.0258(13) Uani 1.0 2 d . . . C15 C 0.2572(7) 0.2102(3) 0.0970(4) 0.0333(15) Uani 1.0 2 d . . . C16 C 0.3264(8) 0.1652(3) 0.1013(5) 0.0398(17) Uani 1.0 2 d . . . C17 C 0.3483(7) 0.1344(3) 0.1619(4) 0.0343(15) Uani 1.0 2 d . . . C18 C 0.2892(8) 0.1480(3) 0.2168(4) 0.0358(16) Uani 1.0 2 d . . . C19 C 0.2979(8) 0.1150(3) 0.2866(4) 0.0300(14) Uani 1.0 2 d . . . C20 C 0.3066(7) 0.1502(3) 0.3487(4) 0.0275(13) Uani 1.0 2 d . . . C21 C 0.3775(9) 0.1420(3) 0.4228(4) 0.0365(16) Uani 1.0 2 d . . . C22 C 0.3682(8) 0.1747(3) 0.4773(4) 0.0367(16) Uani 1.0 2 d . . . C23 C 0.2809(8) 0.2191(3) 0.4610(4) 0.0350(15) Uani 1.0 2 d . . . C24 C 0.2075(7) 0.2309(3) 0.3897(4) 0.0291(14) Uani 1.0 2 d . . . C25 C 0.2233(7) 0.1968(3) 0.3346(4) 0.0264(13) Uani 1.0 2 d . . . C26 C 0.1498(9) 0.0832(3) 0.2719(4) 0.0426(18) Uani 1.0 2 d . . . C27 C 0.4296(10) 0.0794(3) 0.3011(5) 0.0447(19) Uani 1.0 2 d . . . C28 C 0.1160(8) 0.3237(3) 0.4417(4) 0.0402(17) Uani 1.0 2 d . . . C29 C 0.2397(9) 0.3577(3) 0.4630(4) 0.0402(17) Uani 1.0 2 d . . . C30 C 0.2531(10) 0.3892(3) 0.5242(5) 0.049(2) Uani 1.0 2 d . . . C31 C 0.1418(13) 0.3861(4) 0.5604(5) 0.073(3) Uani 1.0 2 d . . . C32 C 0.0162(10) 0.3549(4) 0.5383(5) 0.054(2) Uani 1.0 2 d . . . C33 C 0.0110(9) 0.3247(4) 0.4795(5) 0.0487(19) Uani 1.0 2 d . . . C34 C -0.0873(8) 0.2638(3) 0.3349(4) 0.0392(17) Uani 1.0 2 d . . . C35 C -0.1279(10) 0.2171(4) 0.3658(6) 0.060(3) Uani 1.0 2 d . . . C36 C -0.2712(10) 0.2028(5) 0.3451(7) 0.069(3) Uani 1.0 2 d . . . C37 C -0.3762(10) 0.2294(5) 0.2972(6) 0.077(4) Uani 1.0 2 d . . . C38 C -0.3467(9) 0.2741(6) 0.2649(6) 0.073(4) Uani 1.0 2 d . . . C39 C -0.1936(8) 0.2910(4) 0.2853(5) 0.054(3) Uani 1.0 2 d . . . C40 C 0.5000(8) 0.3662(3) 0.3323(4) 0.0336(15) Uani 1.0 2 d . . . C41 C 0.6464(9) 0.3876(4) 0.3680(5) 0.050(2) Uani 1.0 2 d . . . C42A C 0.1183(17) 0.4374(5) 0.1901(8) 0.043(4) Uiso 0.502(11) 2 d PD A 1 C42B C 0.0581(17) 0.4324(6) 0.3267(8) 0.043(4) Uiso 0.498(11) 2 d PD A 2 C43A C 0.1319(15) 0.4787(6) 0.1452(7) 0.047(4) Uiso 0.502(11) 2 d PD A 1 C43B C 0.0228(18) 0.4718(10) 0.3791(9) 0.068(5) Uiso 0.498(11) 2 d PD A 2 C44 C -0.0870(9) 0.6852(4) 0.3343(5) 0.049(2) Uani 1.0 2 d . . . C45 C -0.1995(8) 0.6576(4) 0.2845(4) 0.052(2) Uani 1.0 2 d . . . C46 C -0.3380(10) 0.6747(5) 0.2671(5) 0.068(4) Uani 1.0 2 d . . . C47 C -0.3834(10) 0.7185(6) 0.2964(6) 0.089(5) Uani 1.0 2 d . . . C48 C -0.2724(12) 0.7472(5) 0.3461(6) 0.076(4) Uani 1.0 2 d . . . C49 C -0.1238(8) 0.7279(4) 0.3627(5) 0.051(2) Uani 1.0 2 d . . . C50 C 0.1174(8) 0.6223(3) 0.4396(4) 0.0365(15) Uani 1.0 2 d . . . C51 C 0.0048(9) 0.6256(4) 0.4786(4) 0.050(2) Uani 1.0 2 d . . . C52 C 0.0294(12) 0.5906(5) 0.5386(6) 0.073(3) Uani 1.0 2 d . . . C53 C 0.1413(10) 0.5587(3) 0.5598(4) 0.053(3) Uani 1.0 2 d . . . C54 C 0.2481(11) 0.5591(3) 0.5222(5) 0.053(3) Uani 1.0 2 d . . . C55 C 0.2334(9) 0.5907(4) 0.4637(5) 0.050(2) Uani 1.0 2 d . . . C56 C 0.2223(7) 0.7529(3) 0.3374(4) 0.0317(14) Uani 1.0 2 d . . . C57 C 0.2134(8) 0.7178(3) 0.3893(4) 0.0362(16) Uani 1.0 2 d . . . C58 C 0.2877(8) 0.7292(4) 0.4604(4) 0.0408(17) Uani 1.0 2 d . . . C59 C 0.3676(9) 0.7716(4) 0.4763(5) 0.0437(18) Uani 1.0 2 d . . . C60 C 0.3818(8) 0.8063(3) 0.4224(4) 0.0381(16) Uani 1.0 2 d . . . C61 C 0.3009(8) 0.7955(3) 0.3507(4) 0.0333(15) Uani 1.0 2 d . . . C62 C 0.2973(8) 0.8324(3) 0.2859(4) 0.0381(16) Uani 1.0 2 d . . . C63 C 0.2883(7) 0.80067(19) 0.2207(4) 0.0234(12) Uani 1.0 2 d . . . C64 C 0.3468(8) 0.8138(3) 0.1614(4) 0.0361(16) Uani 1.0 2 d . . . C65 C 0.3310(8) 0.7831(3) 0.1007(4) 0.0314(14) Uani 1.0 2 d . . . C66 C 0.2517(7) 0.7361(3) 0.0967(4) 0.0283(13) Uani 1.0 2 d . . . C67 C 0.1960(7) 0.7216(3) 0.1540(4) 0.0292(13) Uani 1.0 2 d . . . C68 C 0.2099(7) 0.7548(2) 0.2119(4) 0.0263(13) Uani 1.0 2 d . . . C69 C 0.1545(10) 0.8622(3) 0.2743(5) 0.0459(19) Uani 1.0 2 d . . . C70 C 0.4299(10) 0.8696(3) 0.3014(5) 0.048(2) Uani 1.0 2 d . . . C71 C 0.1511(7) 0.6262(3) 0.0823(4) 0.0308(14) Uani 1.0 2 d . . . C72 C 0.2711(8) 0.5933(3) 0.0925(5) 0.0373(16) Uani 1.0 2 d . . . C73 C 0.3077(9) 0.5675(3) 0.0381(5) 0.0443(18) Uani 1.0 2 d . . . C74 C 0.2199(10) 0.5715(3) -0.0334(5) 0.0453(19) Uani 1.0 2 d . . . C75 C 0.0941(9) 0.6046(4) -0.0471(5) 0.0464(19) Uani 1.0 2 d . . . C76 C 0.0647(8) 0.6313(3) 0.0101(4) 0.0393(17) Uani 1.0 2 d . . . C77 C -0.0887(7) 0.6695(3) 0.1255(4) 0.0281(13) Uani 1.0 2 d . . . C78 C -0.1808(9) 0.6274(4) 0.1126(5) 0.0461(18) Uani 1.0 2 d . . . C79 C -0.3299(8) 0.6337(4) 0.0897(5) 0.0456(18) Uani 1.0 2 d . . . C80 C -0.3917(8) 0.6801(4) 0.0795(5) 0.049(2) Uani 1.0 2 d . . . C81 C -0.3039(8) 0.7231(3) 0.0954(4) 0.0380(16) Uani 1.0 2 d . . . C82 C -0.1517(8) 0.7179(3) 0.1173(4) 0.0312(14) Uani 1.0 2 d . . . C83 C 0.5038(9) 0.5806(3) 0.3329(5) 0.0379(16) Uani 1.0 2 d . . . C84 C 0.6483(9) 0.5608(4) 0.3664(5) 0.054(3) Uani 1.0 2 d . . . C85A C 0.0579(14) 0.5189(5) 0.3244(7) 0.030(3) Uiso 0.502(11) 2 d PD A 1 C85B C 0.1084(15) 0.5119(5) 0.1941(7) 0.035(4) Uiso 0.498(11) 2 d PD A 2 C86A C 0.0515(11) 0.4767(6) 0.3718(5) 0.029(2) Uiso 0.502(11) 2 d PD A 1 C86B C 0.0961(17) 0.4723(8) 0.1412(8) 0.059(4) Uiso 0.498(11) 2 d PD A 2 C87 C -0.2954(5) 0.4743(5) -0.0271(3) 0.0559(13) Uani 1.0 2 d . . . C88 C 0.1162(7) 0.4773(6) 0.7707(7) 0.124(5) Uani 1.0 2 d . . . H2 H 0.3335 0.3601 0.1458 0.0349 Uiso 1.0 2 calc R . . H3 H 0.3868 0.4062 0.0485 0.0471 Uiso 1.0 2 calc R . . H4 H 0.2441 0.3928 -0.0695 0.0519 Uiso 1.0 2 calc R . . H5 H 0.0442 0.3396 -0.0940 0.0510 Uiso 1.0 2 calc R . . H6 H -0.0215 0.2967 0.0001 0.0456 Uiso 1.0 2 calc R . . H8 H -0.1337 0.3540 0.1202 0.0416 Uiso 1.0 2 calc R . . H9 H -0.3950 0.3455 0.0786 0.0519 Uiso 1.0 2 calc R . . H10 H -0.5010 0.2631 0.0688 0.0473 Uiso 1.0 2 calc R . . H11 H -0.3483 0.1923 0.0855 0.0528 Uiso 1.0 2 calc R . . H12 H -0.0891 0.2011 0.1274 0.0444 Uiso 1.0 2 calc R . . H15 H 0.2507 0.2313 0.0559 0.0399 Uiso 1.0 2 calc R . . H16 H 0.3614 0.1542 0.0614 0.0478 Uiso 1.0 2 calc R . . H17 H 0.4043 0.1040 0.1651 0.0412 Uiso 1.0 2 calc R . . H21 H 0.4350 0.1120 0.4357 0.0437 Uiso 1.0 2 calc R . . H22 H 0.4206 0.1676 0.5262 0.0441 Uiso 1.0 2 calc R . . H23 H 0.2725 0.2411 0.4992 0.0420 Uiso 1.0 2 calc R . . H26A H 0.1583 0.0579 0.3104 0.0511 Uiso 1.0 2 calc R . . H26B H 0.1323 0.0660 0.2248 0.0511 Uiso 1.0 2 calc R . . H26C H 0.0666 0.1060 0.2713 0.0511 Uiso 1.0 2 calc R . . H27A H 0.5206 0.0991 0.3061 0.0536 Uiso 1.0 2 calc R . . H27B H 0.4174 0.0556 0.2605 0.0536 Uiso 1.0 2 calc R . . H27C H 0.4360 0.0604 0.3460 0.0536 Uiso 1.0 2 calc R . . H29 H 0.3119 0.3591 0.4361 0.0483 Uiso 1.0 2 calc R . . H30 H 0.3348 0.4116 0.5402 0.0582 Uiso 1.0 2 calc R . . H31 H 0.1516 0.4063 0.6026 0.0880 Uiso 1.0 2 calc R . . H32 H -0.0602 0.3548 0.5627 0.0642 Uiso 1.0 2 calc R . . H33 H -0.0721 0.3029 0.4637 0.0584 Uiso 1.0 2 calc R . . H35 H -0.0559 0.1975 0.3994 0.0720 Uiso 1.0 2 calc R . . H36 H -0.2996 0.1726 0.3651 0.0824 Uiso 1.0 2 calc R . . H37 H -0.4752 0.2170 0.2850 0.0922 Uiso 1.0 2 calc R . . H38 H -0.4224 0.2925 0.2315 0.0878 Uiso 1.0 2 calc R . . H39 H -0.1665 0.3211 0.2643 0.0650 Uiso 1.0 2 calc R . . H41A H 0.6491 0.4234 0.3547 0.0598 Uiso 1.0 2 calc R . . H41B H 0.7231 0.3689 0.3522 0.0598 Uiso 1.0 2 calc R . . H41C H 0.6646 0.3846 0.4208 0.0598 Uiso 1.0 2 calc R . . H45 H -0.1760 0.6270 0.2635 0.0620 Uiso 1.0 2 calc R . . H46 H -0.4108 0.6560 0.2326 0.0820 Uiso 1.0 2 calc R . . H47 H -0.4844 0.7288 0.2836 0.1069 Uiso 1.0 2 calc R . . H48 H -0.2958 0.7777 0.3673 0.0909 Uiso 1.0 2 calc R . . H49 H -0.0478 0.7465 0.3956 0.0613 Uiso 1.0 2 calc R . . H51 H -0.0767 0.6484 0.4660 0.0596 Uiso 1.0 2 calc R . . H52 H -0.0425 0.5904 0.5656 0.0879 Uiso 1.0 2 calc R . . H53 H 0.1479 0.5363 0.5996 0.0640 Uiso 1.0 2 calc R . . H54 H 0.3320 0.5374 0.5367 0.0634 Uiso 1.0 2 calc R . . H55 H 0.3090 0.5903 0.4389 0.0598 Uiso 1.0 2 calc R . . H58 H 0.2818 0.7065 0.4983 0.0490 Uiso 1.0 2 calc R . . H59 H 0.4165 0.7787 0.5256 0.0525 Uiso 1.0 2 calc R . . H60 H 0.4432 0.8355 0.4339 0.0457 Uiso 1.0 2 calc R . . H64 H 0.3991 0.8449 0.1634 0.0434 Uiso 1.0 2 calc R . . H65 H 0.3722 0.7931 0.0623 0.0377 Uiso 1.0 2 calc R . . H66 H 0.2375 0.7152 0.0549 0.0339 Uiso 1.0 2 calc R . . H69A H 0.1502 0.8882 0.2369 0.0551 Uiso 1.0 2 calc R . . H69B H 0.1512 0.8787 0.3199 0.0551 Uiso 1.0 2 calc R . . H69C H 0.0698 0.8392 0.2585 0.0551 Uiso 1.0 2 calc R . . H70A H 0.5228 0.8504 0.3166 0.0576 Uiso 1.0 2 calc R . . H70B H 0.4228 0.8930 0.3402 0.0576 Uiso 1.0 2 calc R . . H70C H 0.4281 0.8889 0.2573 0.0576 Uiso 1.0 2 calc R . . H72 H 0.3315 0.5887 0.1406 0.0448 Uiso 1.0 2 calc R . . H73 H 0.3935 0.5465 0.0487 0.0532 Uiso 1.0 2 calc R . . H74 H 0.2430 0.5529 -0.0717 0.0543 Uiso 1.0 2 calc R . . H75 H 0.0313 0.6081 -0.0949 0.0556 Uiso 1.0 2 calc R . . H76 H -0.0172 0.6540 0.0002 0.0472 Uiso 1.0 2 calc R . . H78 H -0.1397 0.5942 0.1196 0.0553 Uiso 1.0 2 calc R . . H79 H -0.3921 0.6046 0.0808 0.0547 Uiso 1.0 2 calc R . . H80 H -0.4962 0.6834 0.0614 0.0584 Uiso 1.0 2 calc R . . H81 H -0.3480 0.7559 0.0912 0.0456 Uiso 1.0 2 calc R . . H82 H -0.0901 0.7472 0.1268 0.0375 Uiso 1.0 2 calc R . . H84A H 0.7013 0.5843 0.4043 0.0647 Uiso 1.0 2 calc R . . H84B H 0.7036 0.5569 0.3297 0.0647 Uiso 1.0 2 calc R . . H84C H 0.6389 0.5276 0.3881 0.0647 Uiso 1.0 2 calc R . . H87 H -0.3182 0.4737 0.0212 0.0670 Uiso 1.0 2 calc R . . H88 H 0.0304 0.4783 0.7264 0.1493 Uiso 1.0 2 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.0282(4) 0.0286(5) 0.0357(5) -0.0002(3) -0.0002(4) -0.0033(4) Cu2 0.0276(4) 0.0283(5) 0.0360(5) 0.0015(3) 0.0004(4) 0.0046(4) Cl1 0.0615(10) 0.296(5) 0.0916(14) -0.010(4) -0.0196(10) 0.049(4) Cl2 0.222(4) 0.0283(10) 0.084(2) -0.0160(15) 0.007(3) 0.0074(11) Cl3 0.118(2) 0.0659(15) 0.0624(15) 0.0339(14) 0.0029(14) -0.0056(12) Cl4 0.0861(9) 0.0530(7) 0.0574(7) 0.0046(16) -0.0052(7) 0.0111(14) Cl5 0.099(2) 0.245(4) 0.117(3) -0.094(3) -0.0309(17) 0.123(3) Cl6 0.0602(13) 0.328(6) 0.0565(13) -0.050(3) 0.0278(11) -0.042(2) P1 0.0204(8) 0.0283(8) 0.0325(9) -0.0032(7) 0.0000(7) 0.0042(7) P2 0.0255(9) 0.0412(10) 0.0366(10) 0.0015(8) 0.0072(7) -0.0122(8) P3 0.0213(8) 0.0437(10) 0.0350(9) 0.0043(7) 0.0077(7) 0.0125(8) P4 0.0229(8) 0.0233(8) 0.0300(9) 0.0023(6) 0.0004(7) -0.0004(7) P5 0.0671(7) 0.0294(5) 0.0362(5) -0.0027(12) 0.0231(5) -0.0005(11) P6 0.0382(5) 0.0516(6) 0.0433(6) -0.0003(12) 0.0020(4) 0.0010(13) F1 0.110(3) 0.074(2) 0.0346(13) -0.018(4) -0.0053(15) 0.005(4) F2 0.137(3) 0.0476(15) 0.0774(19) 0.003(5) 0.078(2) 0.006(4) F3 0.0495(14) 0.0659(17) 0.0728(18) -0.009(3) 0.0212(13) 0.007(4) F4 0.0508(12) 0.0380(11) 0.0354(11) -0.002(3) 0.0164(9) -0.010(3) F5 0.081(4) 0.025(2) 0.068(4) 0.007(2) 0.030(3) 0.004(2) F6 0.110(5) 0.038(3) 0.052(3) 0.008(3) 0.043(3) -0.004(3) F7 0.078(3) 0.120(3) 0.0543(18) -0.007(5) -0.0121(16) -0.023(5) F8 0.068(3) 0.282(11) 0.129(5) 0.030(6) 0.034(3) -0.095(7) F9 0.078(2) 0.076(2) 0.0537(16) -0.014(4) -0.0064(14) 0.007(4) F10 0.089(4) 0.389(19) 0.087(4) 0.114(7) 0.033(3) 0.025(6) F11 0.277(10) 0.064(4) 0.064(4) -0.044(5) -0.042(5) 0.016(3) F12 0.370(16) 0.105(6) 0.155(8) -0.169(9) -0.078(9) 0.068(6) O1 0.028(2) 0.032(3) 0.024(3) 0.0005(19) 0.0010(17) 0.0016(18) O2 0.025(2) 0.030(3) 0.030(3) 0.0025(18) 0.0089(18) 0.0037(18) N1 0.037(4) 0.042(4) 0.028(3) -0.004(3) 0.004(3) -0.000(3) N2 0.035(4) 0.037(4) 0.038(4) 0.008(3) 0.005(3) 0.004(3) N3A 0.060(8) 0.028(6) 0.045(8) 0.020(5) 0.009(6) 0.010(5) N3B 0.031(6) 0.038(6) 0.023(5) -0.007(5) 0.000(4) -0.006(4) N4A 0.055(8) 0.026(6) 0.051(8) 0.000(5) 0.019(6) -0.004(5) N4B 0.029(5) 0.048(7) 0.027(6) 0.021(5) 0.009(5) 0.003(5) C1 0.020(3) 0.021(3) 0.048(4) 0.004(3) 0.008(3) 0.008(3) C2 0.020(3) 0.027(3) 0.040(4) -0.007(3) 0.007(3) 0.004(3) C3 0.031(4) 0.042(4) 0.049(5) 0.003(3) 0.019(4) 0.011(4) C4 0.040(4) 0.040(4) 0.049(5) 0.005(4) 0.012(4) 0.021(4) C5 0.051(5) 0.035(4) 0.037(4) 0.011(3) 0.003(3) 0.017(3) C6 0.032(4) 0.030(4) 0.048(4) -0.002(3) 0.001(3) -0.004(3) C7 0.026(4) 0.040(4) 0.031(4) -0.005(3) 0.007(3) -0.003(3) C8 0.016(3) 0.032(4) 0.049(4) -0.007(3) -0.003(3) -0.004(3) C9 0.027(4) 0.059(5) 0.043(4) 0.010(4) 0.008(3) 0.003(4) C10 0.024(4) 0.067(5) 0.030(4) -0.016(4) 0.012(3) -0.012(4) C11 0.028(4) 0.058(5) 0.043(5) -0.011(4) 0.005(3) -0.010(4) C12 0.021(3) 0.046(5) 0.041(4) -0.006(3) 0.004(3) 0.003(4) C13 0.021(3) 0.037(4) 0.019(3) -0.001(3) 0.002(3) -0.004(3) C14 0.017(3) 0.027(3) 0.032(4) -0.004(3) 0.002(3) 0.005(3) C15 0.028(4) 0.047(4) 0.025(4) -0.005(3) 0.007(3) -0.001(3) C16 0.027(4) 0.044(5) 0.050(5) -0.006(3) 0.013(3) -0.011(4) C17 0.028(3) 0.036(4) 0.044(4) -0.003(3) 0.017(3) -0.006(3) C18 0.035(4) 0.039(4) 0.031(4) -0.012(3) 0.004(3) 0.004(3) C19 0.040(4) 0.025(3) 0.022(3) -0.008(3) 0.003(3) -0.006(3) C20 0.030(3) 0.023(3) 0.028(3) -0.002(3) 0.005(3) 0.008(3) C21 0.048(4) 0.024(3) 0.037(4) -0.012(3) 0.012(3) -0.001(3) C22 0.037(4) 0.039(4) 0.028(4) -0.009(3) -0.002(3) 0.007(3) C23 0.040(4) 0.036(4) 0.034(4) -0.010(3) 0.019(3) -0.011(3) C24 0.018(3) 0.030(3) 0.037(4) -0.006(3) 0.001(3) -0.018(3) C25 0.028(3) 0.029(4) 0.024(3) -0.012(3) 0.010(3) -0.004(3) C26 0.056(5) 0.028(4) 0.036(4) -0.016(3) -0.003(4) -0.000(3) C27 0.058(5) 0.030(4) 0.041(5) 0.009(4) 0.004(4) -0.006(3) C28 0.032(4) 0.048(5) 0.039(4) 0.007(4) 0.007(3) -0.009(4) C29 0.048(4) 0.039(4) 0.030(4) -0.001(3) 0.005(3) -0.022(3) C30 0.058(5) 0.045(5) 0.039(4) 0.009(4) 0.007(4) -0.017(4) C31 0.103(8) 0.085(7) 0.036(5) 0.022(6) 0.025(5) -0.015(5) C32 0.040(4) 0.077(6) 0.041(5) 0.011(4) 0.005(3) -0.012(4) C33 0.036(4) 0.059(5) 0.047(5) 0.001(4) 0.004(4) -0.009(4) C34 0.022(4) 0.063(5) 0.034(4) -0.004(3) 0.009(3) -0.017(4) C35 0.050(5) 0.072(6) 0.062(6) -0.021(5) 0.021(5) -0.026(5) C36 0.037(5) 0.101(8) 0.077(7) -0.037(5) 0.030(5) -0.036(6) C37 0.032(5) 0.127(10) 0.075(7) -0.045(6) 0.019(5) -0.056(7) C38 0.012(3) 0.138(11) 0.066(6) -0.000(4) 0.004(4) -0.049(6) C39 0.029(4) 0.095(7) 0.047(5) -0.003(4) 0.025(4) -0.035(5) C40 0.035(4) 0.040(4) 0.025(4) -0.005(3) 0.007(3) -0.002(3) C41 0.038(4) 0.056(5) 0.051(5) -0.024(4) 0.004(4) -0.021(4) C44 0.034(4) 0.070(6) 0.045(5) 0.011(4) 0.015(4) 0.029(5) C45 0.025(4) 0.080(6) 0.040(4) -0.012(4) -0.010(3) 0.021(4) C46 0.044(5) 0.119(10) 0.042(5) -0.006(5) 0.012(4) 0.041(5) C47 0.030(5) 0.180(14) 0.060(6) 0.017(6) 0.017(5) 0.066(8) C48 0.059(7) 0.111(10) 0.064(7) 0.034(6) 0.027(6) 0.038(7) C49 0.028(4) 0.078(6) 0.051(5) 0.019(4) 0.018(4) 0.018(4) C50 0.032(4) 0.043(4) 0.033(4) -0.008(3) 0.006(3) 0.012(3) C51 0.040(4) 0.076(6) 0.035(4) -0.016(4) 0.014(3) 0.017(4) C52 0.072(7) 0.100(8) 0.054(6) -0.032(6) 0.027(5) 0.027(6) C53 0.065(5) 0.044(4) 0.035(4) -0.031(4) -0.015(4) 0.017(3) C54 0.063(5) 0.040(5) 0.038(5) -0.005(4) -0.016(4) 0.007(4) C55 0.034(4) 0.058(5) 0.053(5) -0.006(4) 0.005(4) 0.001(4) C56 0.024(3) 0.037(4) 0.029(4) 0.004(3) -0.001(3) -0.006(3) C57 0.033(4) 0.047(4) 0.034(4) 0.006(3) 0.018(3) -0.008(3) C58 0.031(4) 0.056(5) 0.031(4) 0.016(4) 0.001(3) 0.008(4) C59 0.046(5) 0.054(5) 0.030(4) 0.013(4) 0.009(4) 0.003(4) C60 0.030(4) 0.048(5) 0.031(4) 0.002(3) -0.002(3) -0.008(3) C61 0.034(4) 0.034(4) 0.030(4) 0.010(3) 0.006(3) 0.007(3) C62 0.043(4) 0.024(4) 0.042(4) -0.005(3) 0.003(3) -0.009(3) C63 0.025(3) 0.013(3) 0.028(3) -0.005(2) -0.000(3) 0.006(2) C64 0.047(4) 0.022(3) 0.029(4) -0.008(3) -0.006(3) 0.002(3) C65 0.039(4) 0.039(4) 0.018(3) 0.001(3) 0.009(3) 0.002(3) C66 0.022(3) 0.026(3) 0.033(4) 0.007(3) 0.001(3) -0.004(3) C67 0.023(3) 0.029(4) 0.032(4) 0.004(3) 0.000(3) 0.004(3) C68 0.025(3) 0.015(3) 0.037(4) 0.006(3) 0.005(3) 0.003(3) C69 0.066(5) 0.031(4) 0.039(4) 0.020(4) 0.009(4) -0.002(3) C70 0.067(6) 0.029(4) 0.042(5) -0.014(4) 0.002(4) -0.009(4) C71 0.029(3) 0.031(4) 0.026(3) 0.002(3) -0.003(3) -0.002(3) C72 0.029(4) 0.036(4) 0.041(4) -0.006(3) -0.003(3) 0.000(3) C73 0.037(4) 0.030(4) 0.063(5) 0.008(3) 0.006(4) -0.008(4) C74 0.052(5) 0.038(4) 0.049(5) -0.007(4) 0.019(4) -0.012(4) C75 0.041(4) 0.055(5) 0.037(4) 0.004(4) -0.000(4) -0.003(4) C76 0.040(4) 0.042(4) 0.029(4) 0.012(3) -0.003(3) -0.016(3) C77 0.020(3) 0.035(4) 0.025(3) 0.002(3) -0.001(3) -0.000(3) C78 0.042(4) 0.046(5) 0.045(5) -0.010(4) 0.003(4) -0.004(4) C79 0.029(4) 0.051(5) 0.049(5) -0.005(4) -0.005(3) 0.004(4) C80 0.016(3) 0.085(6) 0.039(4) -0.001(4) -0.004(3) -0.001(4) C81 0.033(4) 0.047(4) 0.034(4) 0.019(3) 0.010(3) 0.000(3) C82 0.035(4) 0.035(4) 0.025(3) 0.007(3) 0.009(3) 0.006(3) C83 0.039(4) 0.038(4) 0.036(4) 0.004(3) 0.008(4) 0.009(3) C84 0.041(5) 0.058(6) 0.057(6) 0.000(4) 0.001(4) 0.011(5) C87 0.052(3) 0.064(3) 0.044(3) -0.020(5) 0.0011(19) 0.018(5) C88 0.028(3) 0.109(7) 0.219(11) 0.023(6) 0.002(4) -0.064(10) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu1 P1 2.272(2) yes . . Cu1 P2 2.276(3) yes . . Cu1 N1 2.021(6) yes . . Cu1 N4A 2.105(12) yes . . Cu1 N4B 2.156(12) yes . . Cu2 P3 2.285(3) yes . . Cu2 P4 2.2736(19) yes . . Cu2 N2 2.000(6) yes . . Cu2 N3A 2.133(13) yes . . Cu2 N3B 2.114(12) yes . . Cl1 C87 1.743(5) yes . . Cl2 C87 1.701(11) yes . . Cl3 C87 1.776(10) yes . . Cl4 C88 1.577(12) yes . . Cl5 C88 1.664(13) yes . . Cl6 C88 2.031(15) yes . . P1 C1 1.850(8) yes . . P1 C7 1.807(7) yes . . P1 C14 1.830(7) yes . . P2 C24 1.816(6) yes . . P2 C28 1.832(9) yes . . P2 C34 1.819(8) yes . . P3 C44 1.822(9) yes . . P3 C50 1.826(8) yes . . P3 C57 1.834(8) yes . . P4 C67 1.830(7) yes . . P4 C71 1.803(8) yes . . P4 C77 1.840(6) yes . . P5 F1 1.598(4) yes . . P5 F2 1.601(5) yes . . P5 F3 1.599(3) yes . . P5 F4 1.595(3) yes . . P5 F5 1.601(5) yes . . P5 F6 1.575(6) yes . . P6 F7 1.573(3) yes . . P6 F8 1.494(6) yes . . P6 F9 1.602(3) yes . . P6 F10 1.542(8) yes . . P6 F11 1.583(8) yes . . P6 F12 1.460(9) yes . . O1 C13 1.381(9) yes . . O1 C25 1.356(7) yes . . O2 C56 1.425(8) yes . . O2 C68 1.376(9) yes . . N1 C40 1.109(9) yes . . N2 C83 1.174(10) yes . . N3A C85A 1.103(18) yes . . N3B C85B 1.076(18) yes . . N4A C42A 1.22(2) yes . . N4B C42B 1.19(2) yes . . C1 C2 1.401(9) yes . . C1 C6 1.384(10) yes . . C2 C3 1.406(12) yes . . C3 C4 1.381(11) yes . . C4 C5 1.349(11) yes . . C5 C6 1.382(12) yes . . C7 C8 1.402(10) yes . . C7 C12 1.378(11) yes . . C8 C9 1.417(9) yes . . C9 C10 1.409(12) yes . . C10 C11 1.372(12) yes . . C11 C12 1.412(10) yes . . C13 C14 1.400(9) yes . . C13 C18 1.402(10) yes . . C14 C15 1.417(11) yes . . C15 C16 1.342(11) yes . . C16 C17 1.383(11) yes . . C17 C18 1.356(12) yes . . C18 C19 1.575(10) yes . . C19 C20 1.489(9) yes . . C19 C26 1.577(11) yes . . C19 C27 1.514(11) yes . . C20 C21 1.411(10) yes . . C20 C25 1.438(9) yes . . C21 C22 1.371(11) yes . . C22 C23 1.412(10) yes . . C23 C24 1.387(9) yes . . C24 C25 1.419(10) yes . . C28 C29 1.434(11) yes . . C28 C33 1.363(13) yes . . C29 C30 1.410(11) yes . . C30 C31 1.395(16) yes . . C31 C32 1.403(14) yes . . C32 C33 1.364(13) yes . . C34 C35 1.456(14) yes . . C34 C39 1.378(11) yes . . C35 C36 1.346(13) yes . . C36 C37 1.346(14) yes . . C37 C38 1.390(18) yes . . C38 C39 1.450(11) yes . . C40 C41 1.470(10) yes . . C42A C43A 1.41(2) yes . . C42B C43B 1.54(3) yes . . C44 C45 1.417(11) yes . . C44 C49 1.333(14) yes . . C45 C46 1.327(12) yes . . C46 C47 1.394(19) yes . . C47 C48 1.423(16) yes . . C48 C49 1.433(14) yes . . C50 C51 1.443(12) yes . . C50 C55 1.348(11) yes . . C51 C52 1.440(14) yes . . C52 C53 1.319(14) yes . . C53 C54 1.376(14) yes . . C54 C55 1.369(13) yes . . C56 C57 1.371(11) yes . . C56 C61 1.329(10) yes . . C57 C58 1.383(10) yes . . C58 C59 1.334(12) yes . . C59 C60 1.406(12) yes . . C60 C61 1.406(10) yes . . C61 C62 1.565(11) yes . . C62 C63 1.482(10) yes . . C62 C69 1.514(12) yes . . C62 C70 1.545(12) yes . . C63 C64 1.424(11) yes . . C63 C68 1.400(8) yes . . C64 C65 1.387(10) yes . . C65 C66 1.432(10) yes . . C66 C67 1.384(11) yes . . C67 C68 1.388(10) yes . . C71 C72 1.389(10) yes . . C71 C76 1.406(9) yes . . C72 C73 1.359(13) yes . . C73 C74 1.397(12) yes . . C74 C75 1.430(12) yes . . C75 C76 1.387(12) yes . . C77 C78 1.383(11) yes . . C77 C82 1.397(10) yes . . C78 C79 1.355(11) yes . . C79 C80 1.343(13) yes . . C80 C81 1.384(12) yes . . C81 C82 1.379(10) yes . . C83 C84 1.431(11) yes . . C85A C86A 1.443(18) yes . . C85B C86B 1.43(3) yes . . C2 H2 0.950 no . . C3 H3 0.950 no . . C4 H4 0.950 no . . C5 H5 0.950 no . . C6 H6 0.950 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C23 H23 0.950 no . . C26 H26A 0.980 no . . C26 H26B 0.980 no . . C26 H26C 0.980 no . . C27 H27A 0.980 no . . C27 H27B 0.980 no . . C27 H27C 0.980 no . . C29 H29 0.950 no . . C30 H30 0.950 no . . C31 H31 0.950 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C35 H35 0.950 no . . C36 H36 0.950 no . . C37 H37 0.950 no . . C38 H38 0.950 no . . C39 H39 0.950 no . . C41 H41A 0.980 no . . C41 H41B 0.980 no . . C41 H41C 0.980 no . . C45 H45 0.950 no . . C46 H46 0.950 no . . C47 H47 0.950 no . . C48 H48 0.950 no . . C49 H49 0.950 no . . C51 H51 0.950 no . . C52 H52 0.950 no . . C53 H53 0.950 no . . C54 H54 0.950 no . . C55 H55 0.950 no . . C58 H58 0.950 no . . C59 H59 0.950 no . . C60 H60 0.950 no . . C64 H64 0.950 no . . C65 H65 0.950 no . . C66 H66 0.950 no . . C69 H69A 0.980 no . . C69 H69B 0.980 no . . C69 H69C 0.980 no . . C70 H70A 0.980 no . . C70 H70B 0.980 no . . C70 H70C 0.980 no . . C72 H72 0.950 no . . C73 H73 0.950 no . . C74 H74 0.950 no . . C75 H75 0.950 no . . C76 H76 0.950 no . . C78 H78 0.950 no . . C79 H79 0.950 no . . C80 H80 0.950 no . . C81 H81 0.950 no . . C82 H82 0.950 no . . C84 H84A 0.980 no . . C84 H84B 0.980 no . . C84 H84C 0.980 no . . C87 H87 1.000 no . . C88 H88 1.000 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 P1 Cu1 P2 115.11(7) yes . . . P1 Cu1 N1 117.0(2) yes . . . P1 Cu1 N4A 98.0(4) yes . . . P1 Cu1 N4B 122.3(3) yes . . . P2 Cu1 N1 109.43(18) yes . . . P2 Cu1 N4A 124.4(5) yes . . . P2 Cu1 N4B 92.0(4) yes . . . N1 Cu1 N4A 90.9(4) yes . . . N1 Cu1 N4B 97.2(4) yes . . . P3 Cu2 P4 115.08(7) yes . . . P3 Cu2 N2 108.2(2) yes . . . P3 Cu2 N3A 92.2(4) yes . . . P3 Cu2 N3B 128.5(4) yes . . . P4 Cu2 N2 117.5(2) yes . . . P4 Cu2 N3A 123.4(4) yes . . . P4 Cu2 N3B 94.8(3) yes . . . N2 Cu2 N3A 96.5(4) yes . . . N2 Cu2 N3B 91.3(4) yes . . . Cu1 P1 C1 117.1(2) yes . . . Cu1 P1 C7 111.8(3) yes . . . Cu1 P1 C14 116.6(2) yes . . . C1 P1 C7 103.0(3) yes . . . C1 P1 C14 102.7(4) yes . . . C7 P1 C14 104.0(3) yes . . . Cu1 P2 C24 113.4(3) yes . . . Cu1 P2 C28 116.9(3) yes . . . Cu1 P2 C34 116.8(3) yes . . . C24 P2 C28 102.9(4) yes . . . C24 P2 C34 101.4(4) yes . . . C28 P2 C34 103.3(4) yes . . . Cu2 P3 C44 116.1(3) yes . . . Cu2 P3 C50 114.0(3) yes . . . Cu2 P3 C57 112.1(3) yes . . . C44 P3 C50 105.1(4) yes . . . C44 P3 C57 102.8(4) yes . . . C50 P3 C57 105.7(4) yes . . . Cu2 P4 C67 116.4(3) yes . . . Cu2 P4 C71 117.6(3) yes . . . Cu2 P4 C77 111.6(3) yes . . . C67 P4 C71 102.7(4) yes . . . C67 P4 C77 105.2(3) yes . . . C71 P4 C77 101.7(3) yes . . . F1 P5 F2 90.75(18) yes . . . F1 P5 F3 178.0(5) yes . . . F1 P5 F4 90.62(17) yes . . . F1 P5 F5 91.3(4) yes . . . F1 P5 F6 87.6(4) yes . . . F2 P5 F3 89.75(18) yes . . . F2 P5 F4 178.60(17) yes . . . F2 P5 F5 89.2(4) yes . . . F2 P5 F6 90.7(4) yes . . . F3 P5 F4 88.89(15) yes . . . F3 P5 F5 90.5(4) yes . . . F3 P5 F6 90.5(4) yes . . . F4 P5 F5 90.5(3) yes . . . F4 P5 F6 89.7(4) yes . . . F5 P5 F6 178.9(3) yes . . . F7 P6 F8 90.7(3) yes . . . F7 P6 F9 176.3(4) yes . . . F7 P6 F10 91.2(3) yes . . . F7 P6 F11 91.1(5) yes . . . F7 P6 F12 88.6(5) yes . . . F8 P6 F9 92.4(3) yes . . . F8 P6 F10 168.2(7) yes . . . F8 P6 F11 83.5(6) yes . . . F8 P6 F12 92.8(8) yes . . . F9 P6 F10 85.4(3) yes . . . F9 P6 F11 87.3(4) yes . . . F9 P6 F12 93.2(5) yes . . . F10 P6 F11 84.8(6) yes . . . F10 P6 F12 98.9(7) yes . . . F11 P6 F12 176.3(7) yes . . . C13 O1 C25 115.1(5) yes . . . C56 O2 C68 115.5(5) yes . . . Cu1 N1 C40 172.0(7) yes . . . Cu2 N2 C83 172.9(7) yes . . . Cu2 N3A C85A 153.8(11) yes . . . Cu2 N3B C85B 161.9(13) yes . . . Cu1 N4A C42A 147.3(13) yes . . . Cu1 N4B C42B 151.6(10) yes . . . P1 C1 C2 116.3(5) yes . . . P1 C1 C6 121.9(5) yes . . . C2 C1 C6 121.8(7) yes . . . C1 C2 C3 117.3(6) yes . . . C2 C3 C4 119.8(7) yes . . . C3 C4 C5 121.7(9) yes . . . C4 C5 C6 120.5(7) yes . . . C1 C6 C5 118.8(7) yes . . . P1 C7 C8 116.4(5) yes . . . P1 C7 C12 124.3(6) yes . . . C8 C7 C12 119.3(6) yes . . . C7 C8 C9 120.7(7) yes . . . C8 C9 C10 118.8(7) yes . . . C9 C10 C11 119.8(7) yes . . . C10 C11 C12 120.9(8) yes . . . C7 C12 C11 120.3(7) yes . . . O1 C13 C14 117.0(6) yes . . . O1 C13 C18 120.5(6) yes . . . C14 C13 C18 122.4(7) yes . . . P1 C14 C13 118.3(6) yes . . . P1 C14 C15 125.8(5) yes . . . C13 C14 C15 115.5(6) yes . . . C14 C15 C16 121.2(7) yes . . . C15 C16 C17 122.0(8) yes . . . C16 C17 C18 119.4(7) yes . . . C13 C18 C17 119.2(7) yes . . . C13 C18 C19 116.3(7) yes . . . C17 C18 C19 124.6(7) yes . . . C18 C19 C20 107.9(6) yes . . . C18 C19 C26 107.2(5) yes . . . C18 C19 C27 110.7(7) yes . . . C20 C19 C26 109.5(6) yes . . . C20 C19 C27 111.7(5) yes . . . C26 C19 C27 109.8(6) yes . . . C19 C20 C21 127.9(6) yes . . . C19 C20 C25 118.0(6) yes . . . C21 C20 C25 113.9(6) yes . . . C20 C21 C22 123.9(7) yes . . . C21 C22 C23 120.1(7) yes . . . C22 C23 C24 120.5(7) yes . . . P2 C24 C23 126.8(6) yes . . . P2 C24 C25 115.4(5) yes . . . C23 C24 C25 117.7(6) yes . . . O1 C25 C20 119.5(6) yes . . . O1 C25 C24 116.4(6) yes . . . C20 C25 C24 123.9(6) yes . . . P2 C28 C29 115.8(6) yes . . . P2 C28 C33 125.3(6) yes . . . C29 C28 C33 118.5(8) yes . . . C28 C29 C30 119.3(8) yes . . . C29 C30 C31 117.4(8) yes . . . C30 C31 C32 124.1(9) yes . . . C31 C32 C33 115.6(9) yes . . . C28 C33 C32 125.0(8) yes . . . P2 C34 C35 122.7(6) yes . . . P2 C34 C39 117.3(7) yes . . . C35 C34 C39 120.0(7) yes . . . C34 C35 C36 117.6(9) yes . . . C35 C36 C37 123.0(12) yes . . . C36 C37 C38 123.1(9) yes . . . C37 C38 C39 116.1(9) yes . . . C34 C39 C38 120.3(9) yes . . . N1 C40 C41 178.6(9) yes . . . N4A C42A C43A 177.0(14) yes . . . N4B C42B C43B 173.0(17) yes . . . P3 C44 C45 119.1(7) yes . . . P3 C44 C49 122.3(6) yes . . . C45 C44 C49 118.6(8) yes . . . C44 C45 C46 119.7(10) yes . . . C45 C46 C47 124.1(9) yes . . . C46 C47 C48 117.4(9) yes . . . C47 C48 C49 116.9(11) yes . . . C44 C49 C48 123.3(9) yes . . . P3 C50 C51 120.1(6) yes . . . P3 C50 C55 120.5(7) yes . . . C51 C50 C55 119.5(8) yes . . . C50 C51 C52 112.7(8) yes . . . C51 C52 C53 126.8(11) yes . . . C52 C53 C54 117.5(9) yes . . . C53 C54 C55 119.9(8) yes . . . C50 C55 C54 123.5(9) yes . . . O2 C56 C57 114.5(6) yes . . . O2 C56 C61 120.9(7) yes . . . C57 C56 C61 124.5(7) yes . . . P3 C57 C56 117.1(5) yes . . . P3 C57 C58 126.0(6) yes . . . C56 C57 C58 116.8(7) yes . . . C57 C58 C59 120.7(8) yes . . . C58 C59 C60 122.1(7) yes . . . C59 C60 C61 116.8(7) yes . . . C56 C61 C60 118.9(7) yes . . . C56 C61 C62 118.5(6) yes . . . C60 C61 C62 122.5(6) yes . . . C61 C62 C63 107.4(6) yes . . . C61 C62 C69 105.7(7) yes . . . C61 C62 C70 113.1(6) yes . . . C63 C62 C69 108.5(6) yes . . . C63 C62 C70 112.5(7) yes . . . C69 C62 C70 109.3(6) yes . . . C62 C63 C64 125.6(6) yes . . . C62 C63 C68 119.9(7) yes . . . C64 C63 C68 114.4(6) yes . . . C63 C64 C65 122.9(6) yes . . . C64 C65 C66 119.2(7) yes . . . C65 C66 C67 119.6(6) yes . . . P4 C67 C66 122.5(5) yes . . . P4 C67 C68 118.9(6) yes . . . C66 C67 C68 118.6(6) yes . . . O2 C68 C63 119.3(6) yes . . . O2 C68 C67 115.5(6) yes . . . C63 C68 C67 125.1(7) yes . . . P4 C71 C72 120.8(5) yes . . . P4 C71 C76 123.7(6) yes . . . C72 C71 C76 115.5(7) yes . . . C71 C72 C73 124.2(7) yes . . . C72 C73 C74 120.4(7) yes . . . C73 C74 C75 117.9(9) yes . . . C74 C75 C76 119.3(7) yes . . . C71 C76 C75 122.7(7) yes . . . P4 C77 C78 118.3(6) yes . . . P4 C77 C82 122.5(5) yes . . . C78 C77 C82 119.1(6) yes . . . C77 C78 C79 119.9(8) yes . . . C78 C79 C80 121.6(8) yes . . . C79 C80 C81 120.3(7) yes . . . C80 C81 C82 119.4(7) yes . . . C77 C82 C81 119.6(7) yes . . . N2 C83 C84 177.9(9) yes . . . N3A C85A C86A 173.2(15) yes . . . N3B C85B C86B 169.1(15) yes . . . Cl1 C87 Cl2 105.9(6) yes . . . Cl1 C87 Cl3 116.1(6) yes . . . Cl2 C87 Cl3 107.4(4) yes . . . Cl4 C88 Cl5 123.6(9) yes . . . Cl4 C88 Cl6 107.3(8) yes . . . Cl5 C88 Cl6 107.5(5) yes . . . C1 C2 H2 121.354 no . . . C3 C2 H2 121.360 no . . . C2 C3 H3 120.126 no . . . C4 C3 H3 120.102 no . . . C3 C4 H4 119.141 no . . . C5 C4 H4 119.134 no . . . C4 C5 H5 119.740 no . . . C6 C5 H5 119.747 no . . . C1 C6 H6 120.596 no . . . C5 C6 H6 120.593 no . . . C7 C8 H8 119.658 no . . . C9 C8 H8 119.665 no . . . C8 C9 H9 120.588 no . . . C10 C9 H9 120.581 no . . . C9 C10 H10 120.104 no . . . C11 C10 H10 120.082 no . . . C10 C11 H11 119.531 no . . . C12 C11 H11 119.528 no . . . C7 C12 H12 119.868 no . . . C11 C12 H12 119.857 no . . . C14 C15 H15 119.378 no . . . C16 C15 H15 119.375 no . . . C15 C16 H16 118.982 no . . . C17 C16 H16 118.969 no . . . C16 C17 H17 120.290 no . . . C18 C17 H17 120.273 no . . . C20 C21 H21 118.061 no . . . C22 C21 H21 118.067 no . . . C21 C22 H22 119.929 no . . . C23 C22 H22 119.936 no . . . C22 C23 H23 119.767 no . . . C24 C23 H23 119.755 no . . . C19 C26 H26A 109.473 no . . . C19 C26 H26B 109.473 no . . . C19 C26 H26C 109.481 no . . . H26A C26 H26B 109.452 no . . . H26A C26 H26C 109.468 no . . . H26B C26 H26C 109.479 no . . . C19 C27 H27A 109.481 no . . . C19 C27 H27B 109.468 no . . . C19 C27 H27C 109.474 no . . . H27A C27 H27B 109.470 no . . . H27A C27 H27C 109.474 no . . . H27B C27 H27C 109.460 no . . . C28 C29 H29 120.350 no . . . C30 C29 H29 120.341 no . . . C29 C30 H30 121.294 no . . . C31 C30 H30 121.267 no . . . C30 C31 H31 117.948 no . . . C32 C31 H31 117.938 no . . . C31 C32 H32 122.219 no . . . C33 C32 H32 122.206 no . . . C28 C33 H33 117.511 no . . . C32 C33 H33 117.516 no . . . C34 C35 H35 121.223 no . . . C36 C35 H35 121.215 no . . . C35 C36 H36 118.513 no . . . C37 C36 H36 118.507 no . . . C36 C37 H37 118.450 no . . . C38 C37 H37 118.446 no . . . C37 C38 H38 121.968 no . . . C39 C38 H38 121.974 no . . . C34 C39 H39 119.848 no . . . C38 C39 H39 119.842 no . . . C40 C41 H41A 109.472 no . . . C40 C41 H41B 109.461 no . . . C40 C41 H41C 109.466 no . . . H41A C41 H41B 109.479 no . . . H41A C41 H41C 109.483 no . . . H41B C41 H41C 109.467 no . . . C44 C45 H45 120.156 no . . . C46 C45 H45 120.149 no . . . C45 C46 H46 117.940 no . . . C47 C46 H46 117.934 no . . . C46 C47 H47 121.317 no . . . C48 C47 H47 121.320 no . . . C47 C48 H48 121.544 no . . . C49 C48 H48 121.528 no . . . C44 C49 H49 118.367 no . . . C48 C49 H49 118.381 no . . . C50 C51 H51 123.649 no . . . C52 C51 H51 123.638 no . . . C51 C52 H52 116.615 no . . . C53 C52 H52 116.609 no . . . C52 C53 H53 121.263 no . . . C54 C53 H53 121.253 no . . . C53 C54 H54 120.049 no . . . C55 C54 H54 120.022 no . . . C50 C55 H55 118.249 no . . . C54 C55 H55 118.249 no . . . C57 C58 H58 119.662 no . . . C59 C58 H58 119.668 no . . . C58 C59 H59 118.919 no . . . C60 C59 H59 118.931 no . . . C59 C60 H60 121.606 no . . . C61 C60 H60 121.598 no . . . C63 C64 H64 118.571 no . . . C65 C64 H64 118.548 no . . . C64 C65 H65 120.416 no . . . C66 C65 H65 120.401 no . . . C65 C66 H66 120.187 no . . . C67 C66 H66 120.192 no . . . C62 C69 H69A 109.471 no . . . C62 C69 H69B 109.471 no . . . C62 C69 H69C 109.460 no . . . H69A C69 H69B 109.480 no . . . H69A C69 H69C 109.476 no . . . H69B C69 H69C 109.470 no . . . C62 C70 H70A 109.475 no . . . C62 C70 H70B 109.485 no . . . C62 C70 H70C 109.470 no . . . H70A C70 H70B 109.481 no . . . H70A C70 H70C 109.461 no . . . H70B C70 H70C 109.455 no . . . C71 C72 H72 117.885 no . . . C73 C72 H72 117.900 no . . . C72 C73 H73 119.819 no . . . C74 C73 H73 119.826 no . . . C73 C74 H74 121.067 no . . . C75 C74 H74 121.064 no . . . C74 C75 H75 120.339 no . . . C76 C75 H75 120.360 no . . . C71 C76 H76 118.655 no . . . C75 C76 H76 118.654 no . . . C77 C78 H78 120.054 no . . . C79 C78 H78 120.055 no . . . C78 C79 H79 119.213 no . . . C80 C79 H79 119.207 no . . . C79 C80 H80 119.849 no . . . C81 C80 H80 119.845 no . . . C80 C81 H81 120.320 no . . . C82 C81 H81 120.323 no . . . C77 C82 H82 120.196 no . . . C81 C82 H82 120.179 no . . . C83 C84 H84A 109.475 no . . . C83 C84 H84B 109.471 no . . . C83 C84 H84C 109.468 no . . . H84A C84 H84B 109.465 no . . . H84A C84 H84C 109.475 no . . . H84B C84 H84C 109.473 no . . . Cl1 C87 H87 109.071 no . . . Cl2 C87 H87 109.063 no . . . Cl3 C87 H87 109.086 no . . . Cl4 C88 H88 105.743 no . . . Cl5 C88 H88 105.749 no . . . Cl6 C88 H88 105.733 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 P1 Cu1 P2 C24 72.52(10) no . . . . P1 Cu1 P2 C28 -168.05(8) no . . . . P1 Cu1 P2 C34 -44.94(12) no . . . . P2 Cu1 P1 C1 174.11(8) no . . . . P2 Cu1 P1 C7 55.64(10) no . . . . P2 Cu1 P1 C14 -63.77(12) no . . . . N1 Cu1 P1 C1 -55.2(3) no . . . . N1 Cu1 P1 C7 -173.7(2) no . . . . N1 Cu1 P1 C14 66.9(3) no . . . . P1 Cu1 N4A C42A -51.6(16) no . . . . N4A Cu1 P1 C1 39.9(4) no . . . . N4A Cu1 P1 C7 -78.5(4) no . . . . N4A Cu1 P1 C14 162.1(4) no . . . . P1 Cu1 N4B C42B 177.7(16) no . . . . N4B Cu1 P1 C1 64.0(4) no . . . . N4B Cu1 P1 C7 -54.4(4) no . . . . N4B Cu1 P1 C14 -173.8(4) no . . . . N1 Cu1 P2 C24 -61.7(3) no . . . . N1 Cu1 P2 C28 57.7(3) no . . . . N1 Cu1 P2 C34 -179.2(2) no . . . . P2 Cu1 N4A C42A -179.6(13) no . . . . N4A Cu1 P2 C24 -166.9(4) no . . . . N4A Cu1 P2 C28 -47.5(4) no . . . . N4A Cu1 P2 C34 75.6(4) no . . . . P2 Cu1 N4B C42B 56.1(18) no . . . . N4B Cu1 P2 C24 -160.1(3) no . . . . N4B Cu1 P2 C28 -40.6(3) no . . . . N4B Cu1 P2 C34 82.5(3) no . . . . N1 Cu1 N4A C42A 65.9(16) no . . . . N1 Cu1 N4B C42B -53.8(18) no . . . . N4A Cu1 N4B C42B -134(3) no . . . . N4B Cu1 N4A C42A 168(2) no . . . . P3 Cu2 P4 C67 63.10(11) no . . . . P3 Cu2 P4 C71 -174.49(8) no . . . . P3 Cu2 P4 C77 -57.52(10) no . . . . P4 Cu2 P3 C44 45.25(12) no . . . . P4 Cu2 P3 C50 167.63(8) no . . . . P4 Cu2 P3 C57 -72.45(10) no . . . . N2 Cu2 P3 C44 178.9(2) no . . . . N2 Cu2 P3 C50 -58.7(2) no . . . . N2 Cu2 P3 C57 61.2(2) no . . . . P3 Cu2 N3A C85A -52(3) no . . . . N3A Cu2 P3 C44 -83.5(4) no . . . . N3A Cu2 P3 C50 38.9(4) no . . . . N3A Cu2 P3 C57 158.8(4) no . . . . N3B Cu2 P3 C44 -74.1(4) no . . . . N3B Cu2 P3 C50 48.3(4) no . . . . N3B Cu2 P3 C57 168.2(4) no . . . . N2 Cu2 P4 C67 -66.2(3) no . . . . N2 Cu2 P4 C71 56.3(3) no . . . . N2 Cu2 P4 C77 173.2(2) no . . . . P4 Cu2 N3A C85A -174(3) no . . . . N3A Cu2 P4 C67 174.1(5) no . . . . N3A Cu2 P4 C71 -63.5(5) no . . . . N3A Cu2 P4 C77 53.5(5) no . . . . N3B Cu2 P4 C67 -160.1(4) no . . . . N3B Cu2 P4 C71 -37.7(4) no . . . . N3B Cu2 P4 C77 79.3(4) no . . . . N2 Cu2 N3A C85A 57(3) no . . . . N3B Cu2 N3A C85A 140(3) no . . . . Cu1 P1 C1 C2 30.3(5) no . . . . Cu1 P1 C1 C6 -148.9(4) no . . . . Cu1 P1 C7 C8 64.0(6) no . . . . Cu1 P1 C7 C12 -114.9(6) no . . . . Cu1 P1 C14 C13 37.2(5) no . . . . Cu1 P1 C14 C15 -134.9(4) no . . . . C1 P1 C7 C8 -62.5(6) no . . . . C1 P1 C7 C12 118.6(6) no . . . . C7 P1 C1 C2 153.4(5) no . . . . C7 P1 C1 C6 -25.8(6) no . . . . C1 P1 C14 C13 166.5(4) no . . . . C1 P1 C14 C15 -5.6(5) no . . . . C14 P1 C1 C2 -98.8(5) no . . . . C14 P1 C1 C6 82.0(5) no . . . . C7 P1 C14 C13 -86.4(5) no . . . . C7 P1 C14 C15 101.6(5) no . . . . C14 P1 C7 C8 -169.4(5) no . . . . C14 P1 C7 C12 11.8(7) no . . . . Cu1 P2 C24 C23 126.5(5) no . . . . Cu1 P2 C24 C25 -49.2(5) no . . . . Cu1 P2 C28 C29 -35.0(6) no . . . . Cu1 P2 C28 C33 136.7(5) no . . . . Cu1 P2 C34 C35 145.8(5) no . . . . Cu1 P2 C34 C39 -33.1(7) no . . . . C24 P2 C28 C29 89.9(5) no . . . . C24 P2 C28 C33 -98.4(6) no . . . . C28 P2 C24 C23 -0.7(6) no . . . . C28 P2 C24 C25 -176.3(5) no . . . . C24 P2 C34 C35 22.0(7) no . . . . C24 P2 C34 C39 -156.9(6) no . . . . C34 P2 C24 C23 -107.4(6) no . . . . C34 P2 C24 C25 77.0(5) no . . . . C28 P2 C34 C35 -84.4(7) no . . . . C28 P2 C34 C39 96.7(6) no . . . . C34 P2 C28 C29 -164.8(5) no . . . . C34 P2 C28 C33 6.9(7) no . . . . Cu2 P3 C44 C45 34.4(8) no . . . . Cu2 P3 C44 C49 -146.3(6) no . . . . Cu2 P3 C50 C51 -141.2(4) no . . . . Cu2 P3 C50 C55 38.8(6) no . . . . Cu2 P3 C57 C56 54.2(6) no . . . . Cu2 P3 C57 C58 -126.8(6) no . . . . C44 P3 C50 C51 -12.9(6) no . . . . C44 P3 C50 C55 167.0(5) no . . . . C50 P3 C44 C45 -92.5(7) no . . . . C50 P3 C44 C49 86.7(8) no . . . . C44 P3 C57 C56 -71.2(6) no . . . . C44 P3 C57 C58 107.8(7) no . . . . C57 P3 C44 C45 157.1(6) no . . . . C57 P3 C44 C49 -23.6(8) no . . . . C50 P3 C57 C56 178.8(5) no . . . . C50 P3 C57 C58 -2.1(7) no . . . . C57 P3 C50 C51 95.4(5) no . . . . C57 P3 C50 C55 -84.7(6) no . . . . Cu2 P4 C67 C66 137.8(4) no . . . . Cu2 P4 C67 C68 -39.3(5) no . . . . Cu2 P4 C71 C72 -31.2(6) no . . . . Cu2 P4 C71 C76 148.6(4) no . . . . Cu2 P4 C77 C78 -62.2(5) no . . . . Cu2 P4 C77 C82 114.2(5) no . . . . C67 P4 C71 C72 97.9(5) no . . . . C67 P4 C71 C76 -82.2(6) no . . . . C71 P4 C67 C66 7.8(5) no . . . . C71 P4 C67 C68 -169.3(4) no . . . . C67 P4 C77 C78 170.8(5) no . . . . C67 P4 C77 C82 -12.8(6) no . . . . C77 P4 C67 C66 -98.3(5) no . . . . C77 P4 C67 C68 84.7(5) no . . . . C71 P4 C77 C78 64.0(6) no . . . . C71 P4 C77 C82 -119.6(5) no . . . . C77 P4 C71 C72 -153.4(5) no . . . . C77 P4 C71 C76 26.5(6) no . . . . C13 O1 C25 C20 -37.3(8) no . . . . C13 O1 C25 C24 147.2(5) no . . . . C25 O1 C13 C14 -143.5(5) no . . . . C25 O1 C13 C18 39.6(8) no . . . . C56 O2 C68 C63 -32.6(7) no . . . . C56 O2 C68 C67 144.7(5) no . . . . C68 O2 C56 C57 -145.8(5) no . . . . C68 O2 C56 C61 31.0(8) no . . . . P1 C1 C2 C3 -179.6(4) no . . . . P1 C1 C6 C5 -178.6(5) no . . . . C2 C1 C6 C5 2.3(10) no . . . . C6 C1 C2 C3 -0.5(10) no . . . . C1 C2 C3 C4 -1.7(10) no . . . . C2 C3 C4 C5 2.1(12) no . . . . C3 C4 C5 C6 -0.2(12) no . . . . C4 C5 C6 C1 -2.0(11) no . . . . P1 C7 C8 C9 -179.6(5) no . . . . P1 C7 C12 C11 179.6(5) no . . . . C8 C7 C12 C11 0.8(11) no . . . . C12 C7 C8 C9 -0.7(11) no . . . . C7 C8 C9 C10 2.1(12) no . . . . C8 C9 C10 C11 -3.8(12) no . . . . C9 C10 C11 C12 4.0(12) no . . . . C10 C11 C12 C7 -2.5(12) no . . . . O1 C13 C14 P1 10.4(7) no . . . . O1 C13 C14 C15 -176.7(5) no . . . . O1 C13 C18 C17 177.0(5) no . . . . O1 C13 C18 C19 -2.0(8) no . . . . C14 C13 C18 C17 0.3(9) no . . . . C14 C13 C18 C19 -178.8(5) no . . . . C18 C13 C14 P1 -172.7(5) no . . . . C18 C13 C14 C15 0.2(8) no . . . . P1 C14 C15 C16 174.2(4) no . . . . C13 C14 C15 C16 1.9(8) no . . . . C14 C15 C16 C17 -4.5(10) no . . . . C15 C16 C17 C18 4.9(10) no . . . . C16 C17 C18 C13 -2.7(10) no . . . . C16 C17 C18 C19 176.3(6) no . . . . C13 C18 C19 C20 -34.1(8) no . . . . C13 C18 C19 C26 83.7(7) no . . . . C13 C18 C19 C27 -156.6(5) no . . . . C17 C18 C19 C20 146.9(6) no . . . . C17 C18 C19 C26 -95.3(8) no . . . . C17 C18 C19 C27 24.4(9) no . . . . C18 C19 C20 C21 -149.8(6) no . . . . C18 C19 C20 C25 36.4(8) no . . . . C26 C19 C20 C21 93.9(8) no . . . . C26 C19 C20 C25 -79.9(7) no . . . . C27 C19 C20 C21 -27.9(10) no . . . . C27 C19 C20 C25 158.3(6) no . . . . C19 C20 C21 C22 -173.6(7) no . . . . C19 C20 C25 O1 -2.7(10) no . . . . C19 C20 C25 C24 172.4(6) no . . . . C21 C20 C25 O1 -177.4(6) no . . . . C21 C20 C25 C24 -2.3(10) no . . . . C25 C20 C21 C22 0.4(11) no . . . . C20 C21 C22 C23 1.7(12) no . . . . C21 C22 C23 C24 -2.0(11) no . . . . C22 C23 C24 P2 -175.4(6) no . . . . C22 C23 C24 C25 0.2(10) no . . . . P2 C24 C25 O1 -6.7(8) no . . . . P2 C24 C25 C20 178.1(4) no . . . . C23 C24 C25 O1 177.3(6) no . . . . C23 C24 C25 C20 2.0(10) no . . . . P2 C28 C29 C30 175.6(5) no . . . . P2 C28 C33 C32 -173.7(6) no . . . . C29 C28 C33 C32 -2.2(12) no . . . . C33 C28 C29 C30 3.3(10) no . . . . C28 C29 C30 C31 -1.3(10) no . . . . C29 C30 C31 C32 -2.0(13) no . . . . C30 C31 C32 C33 3.1(14) no . . . . C31 C32 C33 C28 -0.9(13) no . . . . P2 C34 C35 C36 179.9(6) no . . . . P2 C34 C39 C38 -179.6(6) no . . . . C35 C34 C39 C38 1.5(13) no . . . . C39 C34 C35 C36 -1.2(14) no . . . . C34 C35 C36 C37 0.6(17) no . . . . C35 C36 C37 C38 -0.2(19) no . . . . C36 C37 C38 C39 0.4(18) no . . . . C37 C38 C39 C34 -1.0(15) no . . . . P3 C44 C45 C46 179.3(6) no . . . . P3 C44 C49 C48 -178.4(6) no . . . . C45 C44 C49 C48 0.9(14) no . . . . C49 C44 C45 C46 0.1(13) no . . . . C44 C45 C46 C47 -1.6(16) no . . . . C45 C46 C47 C48 2.1(18) no . . . . C46 C47 C48 C49 -1.1(17) no . . . . C47 C48 C49 C44 -0.3(16) no . . . . P3 C50 C51 C52 176.4(5) no . . . . P3 C50 C55 C54 -176.7(5) no . . . . C51 C50 C55 C54 3.2(12) no . . . . C55 C50 C51 C52 -3.6(10) no . . . . C50 C51 C52 C53 1.4(13) no . . . . C51 C52 C53 C54 1.3(14) no . . . . C52 C53 C54 C55 -1.9(12) no . . . . C53 C54 C55 C50 -0.4(12) no . . . . O2 C56 C57 P3 -1.6(9) no . . . . O2 C56 C57 C58 179.2(6) no . . . . O2 C56 C61 C60 -176.4(6) no . . . . O2 C56 C61 C62 4.8(10) no . . . . C57 C56 C61 C60 0.1(12) no . . . . C57 C56 C61 C62 -178.7(7) no . . . . C61 C56 C57 P3 -178.4(7) no . . . . C61 C56 C57 C58 2.5(11) no . . . . P3 C57 C58 C59 178.8(5) no . . . . C56 C57 C58 C59 -2.2(11) no . . . . C57 C58 C59 C60 -0.8(13) no . . . . C58 C59 C60 C61 3.4(12) no . . . . C59 C60 C61 C56 -3.0(11) no . . . . C59 C60 C61 C62 175.8(7) no . . . . C56 C61 C62 C63 -35.3(9) no . . . . C56 C61 C62 C69 80.4(8) no . . . . C56 C61 C62 C70 -160.0(6) no . . . . C60 C61 C62 C63 145.9(7) no . . . . C60 C61 C62 C69 -98.4(8) no . . . . C60 C61 C62 C70 21.2(10) no . . . . C61 C62 C63 C64 -150.0(5) no . . . . C61 C62 C63 C68 33.7(8) no . . . . C69 C62 C63 C64 96.2(7) no . . . . C69 C62 C63 C68 -80.2(7) no . . . . C70 C62 C63 C64 -24.9(8) no . . . . C70 C62 C63 C68 158.8(5) no . . . . C62 C63 C64 C65 -178.1(6) no . . . . C62 C63 C68 O2 -1.7(8) no . . . . C62 C63 C68 C67 -178.8(5) no . . . . C64 C63 C68 O2 -178.4(5) no . . . . C64 C63 C68 C67 4.5(8) no . . . . C68 C63 C64 C65 -1.6(9) no . . . . C63 C64 C65 C66 0.4(10) no . . . . C64 C65 C66 C67 -1.8(9) no . . . . C65 C66 C67 P4 -172.7(5) no . . . . C65 C66 C67 C68 4.4(8) no . . . . P4 C67 C68 O2 -6.0(7) no . . . . P4 C67 C68 C63 171.1(4) no . . . . C66 C67 C68 O2 176.8(5) no . . . . C66 C67 C68 C63 -6.1(9) no . . . . P4 C71 C72 C73 -179.5(5) no . . . . P4 C71 C76 C75 -178.3(5) no . . . . C72 C71 C76 C75 1.6(11) no . . . . C76 C71 C72 C73 0.6(11) no . . . . C71 C72 C73 C74 -2.2(12) no . . . . C72 C73 C74 C75 1.6(12) no . . . . C73 C74 C75 C76 0.4(12) no . . . . C74 C75 C76 C71 -2.1(12) no . . . . P4 C77 C78 C79 178.8(5) no . . . . P4 C77 C82 C81 -177.4(5) no . . . . C78 C77 C82 C81 -1.0(10) no . . . . C82 C77 C78 C79 2.3(11) no . . . . C77 C78 C79 C80 -0.3(13) no . . . . C78 C79 C80 C81 -2.9(14) no . . . . C79 C80 C81 C82 4.1(12) no . . . . C80 C81 C82 C77 -2.1(11) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cu1 O1 3.188(5) no . . Cu2 O2 3.154(5) no . . P1 O1 2.929(5) no . . P2 O1 2.838(6) no . . P3 O2 2.819(6) no . . P4 O2 2.889(5) no . . O1 C7 3.471(8) no . . O1 C12 3.438(8) no . . O1 C19 2.810(8) no . . O1 C26 3.287(9) no . . O1 C34 3.184(10) no . . O1 C35 3.578(13) no . . O2 C44 3.160(11) no . . O2 C49 3.517(11) no . . O2 C62 2.816(9) no . . O2 C69 3.251(10) no . . O2 C77 3.484(8) no . . O2 C82 3.438(7) no . . N3A C50 3.383(15) no . . N3A C55 3.438(15) no . . N3B C71 3.531(14) no . . N3B C72 3.473(15) no . . N4A C2 3.536(17) no . . N4B C28 3.477(14) no . . N4B C29 3.467(13) no . . C1 C4 2.735(12) no . . C1 C8 3.293(10) no . . C1 C15 3.136(10) no . . C2 C5 2.790(10) no . . C2 C42A 3.345(18) no . . C3 C6 2.777(10) no . . C6 C7 3.112(12) no . . C6 C8 3.360(12) no . . C6 C14 3.589(10) no . . C6 C15 3.534(10) no . . C7 C10 2.813(10) no . . C7 C13 3.592(9) no . . C7 C39 3.444(12) no . . C8 C11 2.777(11) no . . C8 C39 3.418(12) no . . C9 C12 2.800(11) no . . C9 C38 3.561(15) no . . C10 C38 3.404(13) no . . C12 C13 3.523(9) no . . C12 C14 3.105(9) no . . C13 C16 2.720(11) no . . C13 C20 2.770(9) no . . C13 C24 3.532(10) no . . C13 C26 3.243(10) no . . C14 C17 2.813(10) no . . C14 C25 3.499(10) no . . C15 C18 2.764(10) no . . C17 C26 3.424(12) no . . C17 C27 2.943(11) no . . C18 C25 2.794(11) no . . C20 C23 2.867(10) no . . C21 C24 2.804(9) no . . C21 C26 3.460(10) no . . C21 C27 2.992(12) no . . C22 C25 2.763(9) no . . C23 C28 3.128(11) no . . C24 C35 3.068(11) no . . C25 C26 3.225(10) no . . C25 C34 3.399(10) no . . C25 C35 3.529(13) no . . C28 C31 2.755(13) no . . C28 C42B 3.559(17) no . . C29 C32 2.833(13) no . . C29 C42B 3.342(16) no . . C30 C33 2.775(12) no . . C33 C34 3.114(12) no . . C33 C35 3.596(13) no . . C34 C37 2.757(12) no . . C35 C38 2.838(14) no . . C36 C39 2.767(16) no . . C44 C47 2.813(13) no . . C44 C51 3.086(12) no . . C44 C56 3.383(11) no . . C45 C48 2.798(16) no . . C45 C77 3.468(11) no . . C45 C78 3.424(12) no . . C46 C49 2.713(13) no . . C46 C79 3.572(14) no . . C46 C80 3.483(13) no . . C49 C51 3.490(13) no . . C49 C56 3.458(11) no . . C49 C57 3.069(11) no . . C50 C53 2.800(11) no . . C50 C58 3.206(11) no . . C50 C85A 3.450(14) no . . C51 C54 2.817(12) no . . C52 C55 2.668(16) no . . C55 C85A 3.319(14) no . . C56 C59 2.684(10) no . . C56 C63 2.766(10) no . . C56 C67 3.541(10) no . . C56 C69 3.121(11) no . . C57 C60 2.788(11) no . . C57 C68 3.514(10) no . . C58 C61 2.753(11) no . . C60 C69 3.391(10) no . . C60 C70 2.976(12) no . . C61 C68 2.775(10) no . . C63 C66 2.859(9) no . . C64 C67 2.793(10) no . . C64 C69 3.399(13) no . . C64 C70 2.967(11) no . . C65 C68 2.758(11) no . . C66 C71 3.034(9) no . . C66 C76 3.446(9) no . . C67 C76 3.592(10) no . . C67 C82 3.140(10) no . . C68 C69 3.166(11) no . . C68 C82 3.520(9) no . . C71 C74 2.847(12) no . . C71 C78 3.303(11) no . . C72 C75 2.754(11) no . . C72 C85B 3.498(17) no . . C73 C76 2.762(11) no . . C76 C77 3.096(11) no . . C76 C78 3.387(13) no . . C77 C80 2.748(9) no . . C78 C81 2.752(12) no . . C79 C82 2.739(11) no . . Cl2 C75 3.462(10) no . . Cl3 C5 3.392(9) no . . Cl3 C6 3.512(8) no . . F1 C88 3.394(10) no . 1_655 F2 C27 3.432(10) no . 2_656 F2 C70 3.358(11) no . 2_646 F3 C41 3.368(11) no . . F3 C84 3.390(12) no . . F4 C41 3.268(9) no . . F4 C43B 3.283(19) no . 1_655 F4 C84 3.261(10) no . . F5 C32 3.311(11) no . 1_655 F5 C41 3.330(11) no . . F5 C60 3.045(9) no . 2_646 F6 C21 3.057(9) no . 2_656 F6 C52 3.404(13) no . 1_655 F6 C84 3.395(11) no . . F7 N3A 3.589(14) no . 1_655 F7 N4B 3.547(13) no . 1_655 F7 C41 3.317(12) no . . F7 C42B 3.025(16) no . 1_655 F7 C43B 2.900(15) no . 1_655 F7 C84 3.304(12) no . . F7 C85A 3.055(13) no . 1_655 F7 C86A 3.027(9) no . 1_655 F8 C43A 3.442(14) no . . F8 C83 3.480(13) no . . F8 C84 3.544(13) no . . F9 C3 3.252(10) no . . F9 C73 3.353(10) no . . F9 C87 3.193(7) no . 1_655 F10 N4A 3.412(15) no . 1_655 F10 N4B 3.589(12) no . 1_655 F10 C42A 3.163(16) no . 1_655 F10 C43A 3.470(16) no . 1_655 F10 C85B 3.383(15) no . 1_655 F10 C86B 3.137(18) no . 1_655 F10 C87 3.378(8) no . 1_655 F11 C2 3.518(11) no . . F11 C3 3.553(10) no . . F11 C9 3.379(12) no . 1_655 F11 C40 3.405(12) no . . F11 C41 3.410(11) no . . F12 C78 3.372(14) no . 1_655 F12 C79 3.271(13) no . 1_655 N1 C38 3.444(13) no . 1_655 N2 C46 3.521(14) no . 1_655 N3A F7 3.589(14) no . 1_455 N3A C42A 3.589(19) no . . N3A C43A 3.48(2) no . . N4A F10 3.412(15) no . 1_455 N4A C86A 3.464(18) no . . N4B F7 3.547(13) no . 1_455 N4B F10 3.589(12) no . 1_455 N4B C85B 3.530(18) no . . N4B C86B 3.45(2) no . . C2 F11 3.518(11) no . . C3 F9 3.252(10) no . . C3 F11 3.553(10) no . . C5 Cl3 3.392(9) no . . C6 Cl3 3.512(8) no . . C9 F11 3.379(12) no . 1_455 C21 F6 3.057(9) no . 2_646 C22 C58 3.434(10) no . 2_646 C22 C59 3.497(11) no . 2_646 C23 C59 3.472(11) no . 2_646 C27 F2 3.432(10) no . 2_646 C32 F5 3.311(11) no . 1_455 C38 N1 3.444(13) no . 1_455 C38 C40 3.250(15) no . 1_455 C38 C41 3.587(16) no . 1_455 C39 C41 3.526(13) no . 1_455 C40 F11 3.405(12) no . . C40 C38 3.250(15) no . 1_655 C41 F3 3.368(11) no . . C41 F4 3.268(9) no . . C41 F5 3.330(11) no . . C41 F7 3.317(12) no . . C41 F11 3.410(11) no . . C41 C38 3.587(16) no . 1_655 C41 C39 3.526(13) no . 1_655 C42A F10 3.163(16) no . 1_455 C42A N3A 3.589(19) no . . C42A C85A 3.50(2) no . . C42B F7 3.025(16) no . 1_455 C42B C85B 3.41(2) no . . C43A F8 3.442(14) no . . C43A F10 3.470(16) no . 1_455 C43A N3A 3.48(2) no . . C43A C72 3.537(17) no . . C43B F4 3.283(19) no . 1_455 C43B F7 2.900(15) no . 1_455 C45 C84 3.484(14) no . 1_455 C46 N2 3.521(14) no . 1_455 C46 C83 3.300(15) no . 1_455 C46 C84 3.568(16) no . 1_455 C52 F6 3.404(13) no . 1_455 C58 C22 3.434(10) no . 2_656 C59 C22 3.497(11) no . 2_656 C59 C23 3.472(11) no . 2_656 C60 F5 3.045(9) no . 2_656 C70 F2 3.358(11) no . 2_656 C72 C43A 3.537(17) no . . C73 F9 3.353(10) no . . C75 Cl2 3.462(10) no . . C78 F12 3.372(14) no . 1_455 C79 F12 3.271(13) no . 1_455 C83 F8 3.480(13) no . . C83 C46 3.300(15) no . 1_655 C84 F3 3.390(12) no . . C84 F4 3.261(10) no . . C84 F6 3.395(11) no . . C84 F7 3.304(12) no . . C84 F8 3.544(13) no . . C84 C45 3.484(14) no . 1_655 C84 C46 3.568(16) no . 1_655 C85A F7 3.055(13) no . 1_455 C85A C42A 3.50(2) no . . C85B F10 3.383(15) no . 1_455 C85B N4B 3.530(18) no . . C85B C42B 3.41(2) no . . C86A F7 3.027(9) no . 1_455 C86A N4A 3.464(18) no . . C86B F10 3.137(18) no . 1_455 C86B N4B 3.45(2) no . . C87 F9 3.193(7) no . 1_455 C87 F10 3.378(8) no . 1_455 C88 F1 3.394(10) no . 1_455 Cu1 H2 3.1822 no . . Cu1 H8 3.5191 no . . Cu1 H29 3.2291 no . . Cu1 H39 3.1795 no . . Cu2 H45 3.2622 no . . Cu2 H55 3.2609 no . . Cu2 H72 3.2566 no . . Cu2 H78 3.5613 no . . P1 H2 2.8447 no . . P1 H6 2.9431 no . . P1 H8 2.7898 no . . P1 H12 2.9454 no . . P1 H15 3.0269 no . . P2 H23 3.0139 no . . P2 H29 2.8368 no . . P2 H33 2.9360 no . . P2 H35 3.0170 no . . P2 H39 2.8006 no . . P3 H45 2.8856 no . . P3 H49 2.8462 no . . P3 H51 2.9914 no . . P3 H55 2.8223 no . . P3 H58 3.0054 no . . P4 H66 2.9389 no . . P4 H72 2.8456 no . . P4 H76 2.9385 no . . P4 H78 2.8466 no . . P4 H82 2.9547 no . . O1 H12 2.9565 no . . O1 H26C 2.7930 no . . O1 H35 3.5564 no . . O2 H49 3.4475 no . . O2 H69C 2.7265 no . . O2 H82 2.9626 no . . N1 H2 2.9641 no . . N1 H29 2.7746 no . . N1 H41A 3.0415 no . . N1 H41B 3.0561 no . . N1 H41C 3.0470 no . . N2 H55 2.7950 no . . N2 H72 3.0944 no . . N2 H84A 3.0599 no . . N2 H84B 3.0820 no . . N2 H84C 3.0758 no . . N3A H45 3.0543 no . . N3A H55 3.2752 no . . N3A H78 3.5272 no . . N3B H72 3.1171 no . . N3B H78 2.9547 no . . N4A H2 3.1799 no . . N4A H8 2.9706 no . . N4A H39 3.5474 no . . N4B H8 3.4776 no . . N4B H29 3.2767 no . . N4B H39 2.9833 no . . C1 H3 3.2636 no . . C1 H5 3.2415 no . . C1 H8 3.0616 no . . C1 H15 2.6887 no . . C2 H4 3.2659 no . . C2 H6 3.2908 no . . C2 H15 3.3769 no . . C3 H5 3.2380 no . . C4 H2 3.2759 no . . C4 H6 3.2289 no . . C5 H3 3.2353 no . . C6 H2 3.2934 no . . C6 H4 3.2250 no . . C6 H8 3.2791 no . . C6 H15 2.8681 no . . C7 H6 2.6915 no . . C7 H9 3.3071 no . . C7 H11 3.2700 no . . C7 H39 3.1239 no . . C8 H6 2.9781 no . . C8 H10 3.2944 no . . C8 H12 3.2600 no . . C8 H39 2.8558 no . . C9 H11 3.2641 no . . C9 H38 3.1014 no . . C9 H39 3.2915 no . . C10 H8 3.2910 no . . C10 H12 3.2732 no . . C10 H38 3.0025 no . . C11 H9 3.2650 no . . C11 H38 3.5711 no . . C12 H6 3.3073 no . . C12 H8 3.2550 no . . C12 H10 3.2798 no . . C13 H12 2.8607 no . . C13 H15 3.2489 no . . C13 H17 3.2433 no . . C13 H26B 3.4771 no . . C13 H26C 3.0533 no . . C14 H6 3.5779 no . . C14 H12 2.6468 no . . C14 H16 3.2563 no . . C15 H6 3.5829 no . . C15 H12 3.4445 no . . C15 H17 3.2330 no . . C17 H15 3.2335 no . . C17 H26B 3.1687 no . . C17 H27A 2.9472 no . . C17 H27B 2.7608 no . . C18 H16 3.2157 no . . C18 H26A 3.3871 no . . C18 H26B 2.6364 no . . C18 H26C 2.7887 no . . C18 H27A 2.7001 no . . C18 H27B 2.7436 no . . C18 H27C 3.3895 no . . C19 H17 2.7707 no . . C19 H21 2.7944 no . . C20 H22 3.3018 no . . C20 H26A 2.7985 no . . C20 H26B 3.3334 no . . C20 H26C 2.6099 no . . C20 H27A 2.7076 no . . C20 H27B 3.3224 no . . C20 H27C 2.6627 no . . C21 H23 3.2643 no . . C21 H26A 3.3732 no . . C21 H27A 3.0985 no . . C21 H27C 2.7363 no . . C23 H21 3.2597 no . . C23 H35 3.1088 no . . C24 H22 3.2835 no . . C24 H29 3.5596 no . . C24 H35 2.6669 no . . C25 H21 3.2542 no . . C25 H23 3.2669 no . . C25 H26C 2.8931 no . . C25 H35 3.1692 no . . C26 H17 3.5612 no . . C26 H27A 3.3797 no . . C26 H27B 2.6694 no . . C26 H27C 2.7421 no . . C27 H17 2.6245 no . . C27 H21 2.6967 no . . C27 H26A 2.6494 no . . C27 H26B 2.7969 no . . C27 H26C 3.3627 no . . C28 H23 2.6858 no . . C28 H30 3.3229 no . . C28 H32 3.2740 no . . C29 H23 3.1430 no . . C29 H31 3.2503 no . . C29 H33 3.2561 no . . C30 H32 3.3281 no . . C31 H29 3.2628 no . . C31 H33 3.2003 no . . C32 H30 3.3235 no . . C33 H23 3.2364 no . . C33 H29 3.2627 no . . C33 H31 3.1962 no . . C34 H33 2.6334 no . . C34 H36 3.2611 no . . C34 H38 3.3168 no . . C35 H33 2.8882 no . . C35 H37 3.2041 no . . C35 H39 3.3159 no . . C36 H38 3.2622 no . . C37 H35 3.2218 no . . C37 H39 3.2732 no . . C38 H36 3.2466 no . . C39 H33 3.3063 no . . C39 H35 3.3133 no . . C39 H37 3.2738 no . . C40 H2 3.4887 no . . C40 H29 2.9830 no . . C42A H2 3.1307 no . . C42A H8 3.2384 no . . C42B H29 3.3297 no . . C44 H46 3.2260 no . . C44 H48 3.2844 no . . C44 H51 2.6707 no . . C45 H47 3.2525 no . . C45 H49 3.2238 no . . C45 H51 3.3577 no . . C46 H48 3.2790 no . . C47 H45 3.2547 no . . C47 H49 3.2898 no . . C48 H46 3.2614 no . . C49 H45 3.2221 no . . C49 H47 3.3085 no . . C49 H51 2.8282 no . . C50 H52 3.2593 no . . C50 H54 3.2385 no . . C50 H58 2.7603 no . . C51 H49 3.5311 no . . C51 H53 3.3186 no . . C51 H55 3.2659 no . . C51 H58 3.2965 no . . C52 H54 3.1657 no . . C53 H51 3.3176 no . . C53 H55 3.2240 no . . C54 H52 3.1539 no . . C55 H51 3.2842 no . . C55 H53 3.2412 no . . C55 H58 3.1277 no . . C56 H49 3.0197 no . . C56 H58 3.2112 no . . C56 H60 3.2203 no . . C56 H69B 3.3772 no . . C56 H69C 2.8856 no . . C57 H49 2.5891 no . . C57 H55 3.5372 no . . C57 H59 3.2141 no . . C58 H49 3.0856 no . . C58 H60 3.2534 no . . C60 H58 3.2522 no . . C60 H69B 3.1427 no . . C60 H70A 2.9275 no . . C60 H70B 2.8538 no . . C61 H59 3.2547 no . . C61 H69A 3.3211 no . . C61 H69B 2.5812 no . . C61 H69C 2.6596 no . . C61 H70A 2.7434 no . . C61 H70B 2.8373 no . . C61 H70C 3.4281 no . . C62 H60 2.7932 no . . C62 H64 2.7664 no . . C63 H65 3.3220 no . . C63 H69A 2.6984 no . . C63 H69B 3.2756 no . . C63 H69C 2.5500 no . . C63 H70A 2.7832 no . . C63 H70B 3.3437 no . . C63 H70C 2.6653 no . . C64 H66 3.2888 no . . C64 H69A 3.2706 no . . C64 H70A 3.1351 no . . C64 H70C 2.6639 no . . C66 H64 3.2856 no . . C66 H76 3.4551 no . . C66 H82 3.4060 no . . C67 H65 3.2915 no . . C67 H76 3.5563 no . . C67 H82 2.6729 no . . C68 H64 3.2382 no . . C68 H66 3.2455 no . . C68 H69C 2.8406 no . . C68 H82 2.8510 no . . C69 H60 3.5639 no . . C69 H64 3.5311 no . . C69 H70A 3.3360 no . . C69 H70B 2.6188 no . . C69 H70C 2.7521 no . . C70 H60 2.6540 no . . C70 H64 2.6526 no . . C70 H69A 2.6242 no . . C70 H69B 2.7299 no . . C70 H69C 3.3438 no . . C71 H66 2.5764 no . . C71 H73 3.2731 no . . C71 H75 3.3022 no . . C71 H78 3.1031 no . . C72 H66 3.2835 no . . C72 H74 3.2514 no . . C72 H76 3.2252 no . . C73 H75 3.2852 no . . C74 H72 3.2370 no . . C74 H76 3.2851 no . . C75 H66 3.5611 no . . C75 H73 3.2868 no . . C76 H66 2.7358 no . . C76 H72 3.2233 no . . C76 H74 3.2937 no . . C76 H78 3.3285 no . . C77 H45 3.1600 no . . C77 H76 2.6789 no . . C77 H79 3.2258 no . . C77 H81 3.2613 no . . C78 H45 2.8692 no . . C78 H76 3.0263 no . . C78 H80 3.2077 no . . C78 H82 3.2576 no . . C79 H45 3.2512 no . . C79 H46 3.0720 no . . C79 H81 3.2203 no . . C80 H46 3.0393 no . . C80 H78 3.2076 no . . C80 H82 3.2459 no . . C81 H46 3.5147 no . . C81 H79 3.2198 no . . C82 H76 3.3012 no . . C82 H78 3.2585 no . . C82 H80 3.2425 no . . C83 H55 3.0687 no . . C85A H45 3.5900 no . . C85A H55 3.3316 no . . C85B H72 3.2566 no . . C85B H78 3.2180 no . . H2 H3 2.3777 no . . H3 H4 2.3206 no . . H4 H5 2.2828 no . . H5 H6 2.3375 no . . H6 H8 3.1467 no . . H6 H15 3.0223 no . . H8 H9 2.3708 no . . H8 H39 2.9754 no . . H9 H10 2.3697 no . . H9 H38 3.3035 no . . H10 H11 2.3176 no . . H10 H38 3.0932 no . . H11 H12 2.3534 no . . H15 H16 2.2689 no . . H16 H17 2.3237 no . . H17 H26B 3.2088 no . . H17 H27A 2.6260 no . . H17 H27B 2.1994 no . . H17 H27C 3.5755 no . . H21 H22 2.2922 no . . H21 H26A 3.3414 no . . H21 H27A 2.8141 no . . H21 H27C 2.1877 no . . H22 H23 2.3578 no . . H23 H29 3.3849 no . . H23 H33 3.5095 no . . H23 H35 3.3582 no . . H26A H27A 3.5779 no . . H26A H27B 2.8276 no . . H26A H27C 2.5042 no . . H26B H27B 2.5847 no . . H26B H27C 3.1552 no . . H26C H27B 3.5944 no . . H26C H27C 3.5769 no . . H29 H30 2.3831 no . . H29 H41C 3.4526 no . . H30 H31 2.3333 no . . H31 H32 2.3549 no . . H32 H33 2.3094 no . . H33 H35 3.0539 no . . H35 H36 2.2923 no . . H36 H37 2.2519 no . . H37 H38 2.3452 no . . H38 H39 2.4264 no . . H45 H46 2.2496 no . . H45 H78 2.9821 no . . H45 H79 3.5864 no . . H46 H47 2.3336 no . . H46 H79 3.2440 no . . H46 H80 3.2329 no . . H47 H48 2.4136 no . . H48 H49 2.3818 no . . H49 H51 2.9562 no . . H49 H58 3.3529 no . . H51 H52 2.3926 no . . H51 H58 3.5854 no . . H52 H53 2.2379 no . . H53 H54 2.3447 no . . H54 H55 2.2939 no . . H55 H58 3.2956 no . . H58 H59 2.2636 no . . H59 H60 2.3638 no . . H60 H69B 3.2140 no . . H60 H70A 2.5690 no . . H60 H70B 2.3125 no . . H64 H65 2.3221 no . . H64 H69A 3.2254 no . . H64 H70A 2.8483 no . . H64 H70B 3.5551 no . . H64 H70C 2.0882 no . . H65 H66 2.3905 no . . H66 H76 2.8350 no . . H69A H70A 3.5539 no . . H69A H70B 2.7813 no . . H69A H70C 2.5229 no . . H69B H70A 3.5693 no . . H69B H70B 2.4933 no . . H69B H70C 3.1361 no . . H69C H70B 3.5506 no . . H69C H82 3.5249 no . . H72 H73 2.2763 no . . H73 H74 2.3598 no . . H74 H75 2.4006 no . . H75 H76 2.3225 no . . H76 H78 3.2184 no . . H78 H79 2.2946 no . . H79 H80 2.2796 no . . H80 H81 2.3371 no . . H81 H82 2.3364 no . . Cl1 H74 3.5106 no . 1_455 Cl2 H17 3.3830 no . 2_555 Cl2 H75 3.4317 no . . Cl2 H78 3.3179 no . . Cl3 H5 3.4226 no . . Cl3 H6 3.5988 no . . Cl3 H8 3.3569 no . . Cl3 H64 3.4314 no . 2_545 Cl4 H4 3.0679 no . 1_556 Cl4 H26B 3.0026 no . 2_556 Cl4 H69A 3.0158 no . 2_546 Cl4 H74 3.0064 no . 1_556 Cl5 H26C 3.4420 no . 2_556 Cl5 H27A 3.5418 no . 2_656 Cl5 H27B 3.5255 no . 2_656 Cl5 H53 2.9708 no . . Cl5 H74 3.2726 no . 1_556 Cl6 H4 3.1283 no . 1_556 Cl6 H31 3.0084 no . . Cl6 H69A 3.5046 no . 2_546 Cl6 H69B 3.5287 no . 2_546 Cl6 H69C 3.2306 no . 2_546 Cl6 H70A 3.5622 no . 2_646 Cl6 H70C 3.4700 no . 2_646 P5 H26A 3.5104 no . 2_656 P5 H27C 3.5711 no . 2_656 P5 H41C 3.2801 no . . P5 H70B 3.4940 no . 2_646 P5 H84C 3.2079 no . . P6 H3 3.5267 no . . P6 H41A 3.5050 no . . P6 H73 3.5498 no . . P6 H84B 3.4505 no . . P6 H87 3.2230 no . 1_655 F1 H26A 2.6748 no . 2_656 F1 H31 3.3595 no . 1_655 F1 H32 3.4537 no . 1_655 F1 H52 3.3476 no . 1_655 F1 H53 3.2289 no . 1_655 F1 H69B 2.8931 no . 2_646 F1 H88 2.4044 no . 1_655 F2 H26A 3.2745 no . 2_656 F2 H27B 3.4718 no . 2_656 F2 H27C 2.5868 no . 2_656 F2 H30 2.9725 no . . F2 H54 3.0518 no . . F2 H69B 3.4249 no . 2_646 F2 H70B 2.4269 no . 2_646 F2 H70C 3.5673 no . 2_646 F3 H30 3.1127 no . . F3 H41A 3.0404 no . . F3 H41C 2.9020 no . . F3 H54 3.0993 no . . F3 H84C 2.5029 no . . F4 H32 3.5809 no . 1_655 F4 H41A 2.8653 no . . F4 H41C 2.8170 no . . F4 H52 3.5472 no . 1_655 F4 H84A 3.2904 no . . F4 H84C 2.4896 no . . F5 H30 3.4476 no . . F5 H32 2.6204 no . 1_655 F5 H41A 3.5250 no . . F5 H41C 2.4048 no . . F5 H60 2.5686 no . 2_646 F5 H69B 2.7371 no . 2_646 F5 H70B 2.8250 no . 2_646 F6 H21 2.5235 no . 2_656 F6 H26A 2.7749 no . 2_656 F6 H27C 2.8269 no . 2_656 F6 H52 2.7210 no . 1_655 F6 H54 3.4602 no . . F6 H84A 2.9973 no . . F6 H84C 2.9096 no . . F7 H41A 2.5431 no . . F7 H41B 3.2744 no . . F7 H84B 2.6120 no . . F7 H84C 3.1558 no . . F8 H41A 3.0813 no . . F8 H72 3.3802 no . . F8 H73 3.4785 no . . F8 H84B 3.1603 no . . F8 H84C 3.4569 no . . F9 H3 2.3433 no . . F9 H9 3.4387 no . 1_655 F9 H73 2.4661 no . . F9 H79 3.5658 no . 1_655 F9 H87 2.2410 no . 1_655 F10 H8 2.9304 no . 1_655 F10 H9 3.4120 no . 1_655 F10 H87 2.4919 no . 1_655 F11 H2 2.8792 no . . F11 H3 2.9366 no . . F11 H8 3.4593 no . 1_655 F11 H9 2.8120 no . 1_655 F11 H38 3.3796 no . 1_655 F11 H39 3.3406 no . 1_655 F11 H41A 3.0774 no . . F11 H41B 3.2508 no . . F12 H45 3.1582 no . 1_655 F12 H72 3.4419 no . . F12 H73 3.1480 no . . F12 H78 2.9347 no . 1_655 F12 H79 2.7274 no . 1_655 F12 H84B 2.8533 no . . F12 H87 3.4172 no . 1_655 O1 H37 3.4773 no . 1_655 O2 H47 3.3949 no . 1_655 N1 H38 2.9726 no . 1_655 N2 H46 3.0698 no . 1_655 C2 H9 3.2179 no . 1_655 C2 H10 3.3661 no . 1_655 C3 H9 2.8700 no . 1_655 C5 H81 3.5394 no . 2_545 C5 H82 2.9721 no . 2_545 C6 H82 3.2726 no . 2_545 C8 H65 3.4454 no . 2_545 C9 H3 3.4607 no . 1_455 C9 H65 2.8868 no . 2_545 C10 H15 3.3407 no . 1_455 C10 H65 2.9015 no . 2_545 C10 H66 3.5974 no . 2_545 C10 H80 3.4487 no . 2_445 C10 H81 3.5406 no . 2_445 C11 H16 3.5433 no . 1_455 C11 H65 3.3832 no . 2_545 C11 H66 3.0761 no . 2_545 C11 H80 3.2394 no . 2_445 C12 H66 3.2001 no . 2_545 C12 H75 3.4703 no . 2_545 C13 H37 2.9440 no . 1_655 C13 H75 3.5541 no . 2_545 C14 H37 3.4471 no . 1_655 C14 H76 3.5167 no . 2_545 C15 H10 2.8255 no . 1_655 C15 H76 2.9088 no . 2_545 C16 H10 3.1875 no . 1_655 C16 H11 3.2141 no . 1_655 C16 H76 3.0372 no . 2_545 C17 H37 3.3030 no . 1_655 C17 H75 3.5076 no . 2_545 C18 H37 2.8845 no . 1_655 C18 H75 3.4352 no . 2_545 C19 H37 3.4284 no . 1_655 C20 H37 3.1684 no . 1_655 C21 H36 3.5683 no . 1_655 C21 H52 3.4729 no . 2_546 C21 H58 3.5726 no . 2_646 C22 H51 3.2607 no . 2_546 C22 H58 3.2888 no . 2_646 C22 H59 3.4067 no . 2_646 C22 H84A 3.4612 no . 2_646 C23 H48 3.5897 no . 2_546 C23 H51 3.2330 no . 2_546 C23 H59 3.1847 no . 2_646 C25 H37 3.2465 no . 1_655 C26 H52 3.5065 no . 2_546 C26 H75 3.4160 no . 2_545 C26 H88 3.2400 no . 2_546 C27 H36 3.5061 no . 1_655 C27 H54 3.4814 no . 2_646 C29 H60 3.1484 no . 2_646 C30 H48 3.5528 no . 2_546 C30 H60 3.0815 no . 2_646 C30 H70A 3.3596 no . 2_646 C30 H70B 3.4249 no . 2_646 C31 H48 3.3266 no . 2_546 C31 H70A 3.5110 no . 2_646 C32 H41C 3.5408 no . 1_455 C32 H48 3.4226 no . 2_546 C32 H49 3.1016 no . 2_546 C32 H69B 3.5219 no . 2_546 C33 H41B 3.3217 no . 1_455 C33 H41C 3.5075 no . 1_455 C33 H49 3.0990 no . 2_546 C34 H41B 3.3493 no . 1_455 C35 H58 3.2937 no . 2_546 C36 H27A 3.3210 no . 1_455 C36 H58 3.0184 no . 2_546 C37 H27A 3.5792 no . 1_455 C38 H41B 2.9757 no . 1_455 C39 H41B 2.6392 no . 1_455 C40 H38 2.9553 no . 1_655 C40 H59 3.4850 no . 2_646 C41 H33 3.5630 no . 1_655 C41 H38 3.5467 no . 1_655 C41 H39 3.4452 no . 1_655 C43A H72 3.4585 no . . C45 H84A 3.3074 no . 1_455 C45 H84B 3.0004 no . 1_455 C46 H84A 3.4859 no . 1_455 C46 H84B 3.3090 no . 1_455 C48 H23 2.9566 no . 2_556 C48 H70A 3.2853 no . 1_455 C49 H23 3.3065 no . 2_556 C51 H35 2.9395 no . 2_556 C51 H84A 3.0194 no . 1_455 C52 H35 3.0375 no . 2_556 C52 H36 3.4587 no . 2_556 C52 H84A 3.4407 no . 1_455 C53 H36 3.4806 no . 2_556 C54 H21 3.1791 no . 2_656 C54 H27A 3.5734 no . 2_656 C54 H27C 3.3337 no . 2_656 C55 H21 3.2339 no . 2_656 C56 H47 3.2348 no . 1_655 C58 H22 3.1246 no . 2_656 C58 H33 3.3860 no . 2_556 C59 H22 3.3882 no . 2_656 C59 H23 3.3690 no . 2_656 C59 H32 3.5306 no . 2_556 C59 H33 3.3602 no . 2_556 C60 H32 3.3469 no . 2_556 C60 H48 3.5262 no . 1_655 C61 H32 3.4920 no . 2_556 C61 H47 3.1800 no . 1_655 C62 H47 3.4132 no . 1_655 C63 H5 3.5460 no . 2_555 C63 H47 2.8616 no . 1_655 C64 H47 3.3152 no . 1_655 C65 H6 3.0412 no . 2_555 C65 H80 3.2714 no . 1_655 C65 H81 3.1365 no . 1_655 C66 H6 2.9111 no . 2_555 C66 H80 2.9621 no . 1_655 C67 H6 3.5598 no . 2_555 C67 H47 3.3420 no . 1_655 C68 H5 3.5863 no . 2_555 C68 H47 2.9045 no . 1_655 C69 H5 3.5006 no . 2_555 C69 H32 3.4562 no . 2_556 C69 H88 3.5092 no . 2_556 C70 H30 3.4166 no . 2_656 C70 H48 3.5074 no . 1_655 C72 H79 3.2286 no . 1_655 C72 H80 3.3754 no . 1_655 C73 H79 2.8784 no . 1_655 C73 H80 3.5281 no . 1_655 C75 H11 3.5283 no . 2_555 C75 H12 2.9601 no . 2_555 C76 H12 3.2596 no . 2_555 C78 H16 3.3754 no . 2_555 C79 H16 2.8710 no . 2_555 C79 H73 3.3917 no . 1_455 C80 H10 3.5058 no . 2_455 C80 H11 3.4462 no . 2_455 C80 H15 3.4691 no . 2_555 C80 H16 2.8599 no . 2_555 C80 H66 3.4964 no . 1_455 C81 H10 3.3503 no . 2_455 C81 H15 3.0637 no . 2_555 C81 H16 3.4174 no . 2_555 C81 H65 3.4566 no . 1_455 C82 H5 3.4209 no . 2_555 C82 H15 3.2066 no . 2_555 C83 H22 3.4595 no . 2_656 C83 H46 3.0087 no . 1_655 C84 H45 3.3608 no . 1_655 C84 H46 3.5154 no . 1_655 C85A H84B 3.4864 no . 1_455 C88 H26A 3.3725 no . 2_556 C88 H26B 3.3115 no . 2_556 C88 H69A 3.3969 no . 2_546 C88 H74 3.5395 no . 1_556 H2 F11 2.8792 no . . H2 H9 3.1552 no . 1_655 H2 H10 3.5043 no . 1_655 H2 H38 3.0128 no . 1_655 H3 P6 3.5267 no . . H3 F9 2.3433 no . . H3 F11 2.9366 no . . H3 C9 3.4607 no . 1_655 H3 H9 2.5355 no . 1_655 H3 H87 3.4342 no . 1_655 H4 Cl4 3.0679 no . 1_554 H4 Cl6 3.1283 no . 1_554 H5 Cl3 3.4226 no . . H5 C63 3.5460 no . 2_545 H5 C68 3.5863 no . 2_545 H5 C69 3.5006 no . 2_545 H5 C82 3.4209 no . 2_545 H5 H69A 3.1224 no . 2_545 H5 H69C 3.0355 no . 2_545 H5 H81 3.5847 no . 2_545 H5 H82 2.5758 no . 2_545 H6 Cl3 3.5988 no . . H6 C65 3.0412 no . 2_545 H6 C66 2.9111 no . 2_545 H6 C67 3.5598 no . 2_545 H6 H65 3.1787 no . 2_545 H6 H66 2.9430 no . 2_545 H6 H82 3.1598 no . 2_545 H8 Cl3 3.3569 no . . H8 F10 2.9304 no . 1_455 H8 F11 3.4593 no . 1_455 H9 F9 3.4387 no . 1_455 H9 F10 3.4120 no . 1_455 H9 F11 2.8120 no . 1_455 H9 C2 3.2179 no . 1_455 H9 C3 2.8700 no . 1_455 H9 H2 3.1552 no . 1_455 H9 H3 2.5355 no . 1_455 H9 H65 3.0802 no . 2_545 H10 C2 3.3661 no . 1_455 H10 C15 2.8255 no . 1_455 H10 C16 3.1875 no . 1_455 H10 C80 3.5058 no . 2_445 H10 C81 3.3503 no . 2_445 H10 H2 3.5043 no . 1_455 H10 H15 2.4181 no . 1_455 H10 H16 3.1314 no . 1_455 H10 H65 3.1501 no . 2_545 H10 H80 3.2459 no . 2_445 H10 H81 3.0112 no . 2_445 H11 C16 3.2141 no . 1_455 H11 C75 3.5283 no . 2_545 H11 C80 3.4462 no . 2_445 H11 H16 2.8149 no . 1_455 H11 H66 3.1742 no . 2_545 H11 H80 2.8043 no . 2_445 H12 C75 2.9601 no . 2_545 H12 C76 3.2596 no . 2_545 H12 H66 3.4059 no . 2_545 H12 H75 2.6140 no . 2_545 H12 H76 3.1189 no . 2_545 H15 C10 3.3407 no . 1_655 H15 C80 3.4691 no . 2_545 H15 C81 3.0637 no . 2_545 H15 C82 3.2066 no . 2_545 H15 H10 2.4181 no . 1_655 H15 H76 2.9690 no . 2_545 H15 H81 3.2367 no . 2_545 H15 H82 3.4362 no . 2_545 H16 C11 3.5433 no . 1_655 H16 C78 3.3754 no . 2_545 H16 C79 2.8710 no . 2_545 H16 C80 2.8599 no . 2_545 H16 C81 3.4174 no . 2_545 H16 H10 3.1314 no . 1_655 H16 H11 2.8149 no . 1_655 H16 H76 3.1191 no . 2_545 H16 H79 3.0909 no . 2_545 H16 H80 3.0374 no . 2_545 H17 Cl2 3.3830 no . 2_545 H21 F6 2.5235 no . 2_646 H21 C54 3.1791 no . 2_646 H21 C55 3.2339 no . 2_646 H21 H36 3.5050 no . 1_655 H21 H54 2.8772 no . 2_646 H21 H55 2.9580 no . 2_646 H22 C58 3.1246 no . 2_646 H22 C59 3.3882 no . 2_646 H22 C83 3.4595 no . 2_646 H22 H51 3.2962 no . 2_546 H22 H55 3.1733 no . 2_646 H22 H58 3.1138 no . 2_646 H22 H59 3.5576 no . 2_646 H22 H84A 2.9447 no . 2_646 H23 C48 2.9566 no . 2_546 H23 C49 3.3065 no . 2_546 H23 C59 3.3690 no . 2_646 H23 H48 2.6778 no . 2_546 H23 H49 3.2698 no . 2_546 H23 H51 3.2230 no . 2_546 H23 H59 3.2225 no . 2_646 H26A P5 3.5104 no . 2_646 H26A F1 2.6748 no . 2_646 H26A F2 3.2745 no . 2_646 H26A F6 2.7749 no . 2_646 H26A C88 3.3725 no . 2_546 H26A H52 2.9765 no . 2_546 H26A H88 2.7086 no . 2_546 H26B Cl4 3.0026 no . 2_546 H26B C88 3.3115 no . 2_546 H26B H75 2.7752 no . 2_545 H26B H88 3.0443 no . 2_546 H26C Cl5 3.4420 no . 2_546 H26C H52 3.2042 no . 2_546 H26C H75 3.2459 no . 2_545 H26C H88 3.4863 no . 2_546 H27A Cl5 3.5418 no . 2_646 H27A C36 3.3210 no . 1_655 H27A C37 3.5792 no . 1_655 H27A C54 3.5734 no . 2_646 H27A H36 2.6147 no . 1_655 H27A H37 3.1317 no . 1_655 H27A H53 3.5521 no . 2_646 H27A H54 3.3686 no . 2_646 H27B Cl5 3.5255 no . 2_646 H27B F2 3.4718 no . 2_646 H27C P5 3.5711 no . 2_646 H27C F2 2.5868 no . 2_646 H27C F6 2.8269 no . 2_646 H27C C54 3.3337 no . 2_646 H27C H54 2.7404 no . 2_646 H29 H59 3.2359 no . 2_646 H29 H60 2.9617 no . 2_646 H30 F2 2.9725 no . . H30 F3 3.1127 no . . H30 F5 3.4476 no . . H30 C70 3.4166 no . 2_646 H30 H54 3.3115 no . . H30 H60 2.8330 no . 2_646 H30 H70A 3.1475 no . 2_646 H30 H70B 2.7998 no . 2_646 H31 Cl6 3.0084 no . . H31 F1 3.3595 no . 1_455 H31 H53 3.4230 no . . H31 H69B 3.5985 no . 2_546 H31 H70A 3.3650 no . 2_646 H31 H88 3.4457 no . . H32 F1 3.4537 no . 1_455 H32 F4 3.5809 no . 1_455 H32 F5 2.6204 no . 1_455 H32 C59 3.5306 no . 2_546 H32 C60 3.3469 no . 2_546 H32 C61 3.4920 no . 2_546 H32 C69 3.4562 no . 2_546 H32 H41C 3.2975 no . 1_455 H32 H49 3.0577 no . 2_546 H32 H69B 2.6737 no . 2_546 H32 H69C 3.4609 no . 2_546 H33 C41 3.5630 no . 1_455 H33 C58 3.3860 no . 2_546 H33 C59 3.3602 no . 2_546 H33 H41B 3.0100 no . 1_455 H33 H41C 3.2086 no . 1_455 H33 H49 3.0113 no . 2_546 H33 H58 3.3985 no . 2_546 H33 H59 3.3403 no . 2_546 H35 C51 2.9395 no . 2_546 H35 C52 3.0375 no . 2_546 H35 H51 2.8484 no . 2_546 H35 H52 2.9844 no . 2_546 H35 H58 3.2424 no . 2_546 H36 C21 3.5683 no . 1_455 H36 C27 3.5061 no . 1_455 H36 C52 3.4587 no . 2_546 H36 C53 3.4806 no . 2_546 H36 H21 3.5050 no . 1_455 H36 H27A 2.6147 no . 1_455 H36 H58 2.7184 no . 2_546 H37 O1 3.4773 no . 1_455 H37 C13 2.9440 no . 1_455 H37 C14 3.4471 no . 1_455 H37 C17 3.3030 no . 1_455 H37 C18 2.8845 no . 1_455 H37 C19 3.4284 no . 1_455 H37 C20 3.1684 no . 1_455 H37 C25 3.2465 no . 1_455 H37 H27A 3.1317 no . 1_455 H38 F11 3.3796 no . 1_455 H38 N1 2.9726 no . 1_455 H38 C40 2.9553 no . 1_455 H38 C41 3.5467 no . 1_455 H38 H2 3.0128 no . 1_455 H38 H41B 3.0898 no . 1_455 H39 F11 3.3406 no . 1_455 H39 C41 3.4452 no . 1_455 H39 H41B 2.5260 no . 1_455 H41A P6 3.5050 no . . H41A F3 3.0404 no . . H41A F4 2.8653 no . . H41A F5 3.5250 no . . H41A F7 2.5431 no . . H41A F8 3.0813 no . . H41A F11 3.0774 no . . H41A H84C 2.8236 no . . H41B F7 3.2744 no . . H41B F11 3.2508 no . . H41B C33 3.3217 no . 1_655 H41B C34 3.3493 no . 1_655 H41B C38 2.9757 no . 1_655 H41B C39 2.6392 no . 1_655 H41B H33 3.0100 no . 1_655 H41B H38 3.0898 no . 1_655 H41B H39 2.5260 no . 1_655 H41C P5 3.2801 no . . H41C F3 2.9020 no . . H41C F4 2.8170 no . . H41C F5 2.4048 no . . H41C C32 3.5408 no . 1_655 H41C C33 3.5075 no . 1_655 H41C H32 3.2975 no . 1_655 H41C H33 3.2086 no . 1_655 H41C H59 3.1305 no . 2_646 H41C H60 3.4424 no . 2_646 H45 F12 3.1582 no . 1_455 H45 C84 3.3608 no . 1_455 H45 H84A 3.3803 no . 1_455 H45 H84B 2.6487 no . 1_455 H46 N2 3.0698 no . 1_455 H46 C83 3.0087 no . 1_455 H46 C84 3.5154 no . 1_455 H46 H72 3.1293 no . 1_455 H46 H84B 3.2140 no . 1_455 H47 O2 3.3949 no . 1_455 H47 C56 3.2348 no . 1_455 H47 C61 3.1800 no . 1_455 H47 C62 3.4132 no . 1_455 H47 C63 2.8616 no . 1_455 H47 C64 3.3152 no . 1_455 H47 C67 3.3420 no . 1_455 H47 C68 2.9045 no . 1_455 H47 H70A 3.2599 no . 1_455 H48 C23 3.5897 no . 2_556 H48 C30 3.5528 no . 2_556 H48 C31 3.3266 no . 2_556 H48 C32 3.4226 no . 2_556 H48 C60 3.5262 no . 1_455 H48 C70 3.5074 no . 1_455 H48 H23 2.6778 no . 2_556 H48 H60 3.3957 no . 1_455 H48 H70A 2.5703 no . 1_455 H49 C32 3.1016 no . 2_556 H49 C33 3.0990 no . 2_556 H49 H23 3.2698 no . 2_556 H49 H32 3.0577 no . 2_556 H49 H33 3.0113 no . 2_556 H51 C22 3.2607 no . 2_556 H51 C23 3.2330 no . 2_556 H51 H22 3.2962 no . 2_556 H51 H23 3.2230 no . 2_556 H51 H35 2.8484 no . 2_556 H51 H84A 2.6938 no . 1_455 H52 F1 3.3476 no . 1_455 H52 F4 3.5472 no . 1_455 H52 F6 2.7210 no . 1_455 H52 C21 3.4729 no . 2_556 H52 C26 3.5065 no . 2_556 H52 H26A 2.9765 no . 2_556 H52 H26C 3.2042 no . 2_556 H52 H35 2.9844 no . 2_556 H52 H84A 3.3673 no . 1_455 H53 Cl5 2.9708 no . . H53 F1 3.2289 no . 1_455 H53 H27A 3.5521 no . 2_656 H53 H31 3.4230 no . . H53 H88 3.2855 no . . H54 F2 3.0518 no . . H54 F3 3.0993 no . . H54 F6 3.4602 no . . H54 C27 3.4814 no . 2_656 H54 H21 2.8772 no . 2_656 H54 H27A 3.3686 no . 2_656 H54 H27C 2.7404 no . 2_656 H54 H30 3.3115 no . . H55 H21 2.9580 no . 2_656 H55 H22 3.1733 no . 2_656 H58 C21 3.5726 no . 2_656 H58 C22 3.2888 no . 2_656 H58 C35 3.2937 no . 2_556 H58 C36 3.0184 no . 2_556 H58 H22 3.1138 no . 2_656 H58 H33 3.3985 no . 2_556 H58 H35 3.2424 no . 2_556 H58 H36 2.7184 no . 2_556 H59 C22 3.4067 no . 2_656 H59 C23 3.1847 no . 2_656 H59 C40 3.4850 no . 2_656 H59 H22 3.5576 no . 2_656 H59 H23 3.2225 no . 2_656 H59 H29 3.2359 no . 2_656 H59 H33 3.3403 no . 2_556 H59 H41C 3.1305 no . 2_656 H60 F5 2.5686 no . 2_656 H60 C29 3.1484 no . 2_656 H60 C30 3.0815 no . 2_656 H60 H29 2.9617 no . 2_656 H60 H30 2.8330 no . 2_656 H60 H41C 3.4424 no . 2_656 H60 H48 3.3957 no . 1_655 H64 Cl3 3.4314 no . 2_555 H65 C8 3.4454 no . 2_555 H65 C9 2.8868 no . 2_555 H65 C10 2.9015 no . 2_555 H65 C11 3.3832 no . 2_555 H65 C81 3.4566 no . 1_655 H65 H6 3.1787 no . 2_555 H65 H9 3.0802 no . 2_555 H65 H10 3.1501 no . 2_555 H65 H80 3.1399 no . 1_655 H65 H81 2.7094 no . 1_655 H66 C10 3.5974 no . 2_555 H66 C11 3.0761 no . 2_555 H66 C12 3.2001 no . 2_555 H66 C80 3.4964 no . 1_655 H66 H6 2.9430 no . 2_555 H66 H11 3.1742 no . 2_555 H66 H12 3.4059 no . 2_555 H66 H80 2.5978 no . 1_655 H69A Cl4 3.0158 no . 2_556 H69A Cl6 3.5046 no . 2_556 H69A C88 3.3969 no . 2_556 H69A H5 3.1224 no . 2_555 H69A H88 3.0981 no . 2_556 H69B Cl6 3.5287 no . 2_556 H69B F1 2.8931 no . 2_656 H69B F2 3.4249 no . 2_656 H69B F5 2.7371 no . 2_656 H69B C32 3.5219 no . 2_556 H69B H31 3.5985 no . 2_556 H69B H32 2.6737 no . 2_556 H69B H88 3.1222 no . 2_556 H69C Cl6 3.2306 no . 2_556 H69C H5 3.0355 no . 2_555 H69C H32 3.4609 no . 2_556 H70A Cl6 3.5622 no . 2_656 H70A C30 3.3596 no . 2_656 H70A C31 3.5110 no . 2_656 H70A C48 3.2853 no . 1_655 H70A H30 3.1475 no . 2_656 H70A H31 3.3650 no . 2_656 H70A H47 3.2599 no . 1_655 H70A H48 2.5703 no . 1_655 H70B P5 3.4940 no . 2_656 H70B F2 2.4269 no . 2_656 H70B F5 2.8250 no . 2_656 H70B C30 3.4249 no . 2_656 H70B H30 2.7998 no . 2_656 H70C Cl6 3.4700 no . 2_656 H70C F2 3.5673 no . 2_656 H72 F8 3.3802 no . . H72 F12 3.4419 no . . H72 C43A 3.4585 no . . H72 H46 3.1293 no . 1_655 H72 H79 3.1173 no . 1_655 H72 H80 3.5203 no . 1_655 H73 P6 3.5498 no . . H73 F8 3.4785 no . . H73 F9 2.4661 no . . H73 F12 3.1480 no . . H73 C79 3.3917 no . 1_655 H73 H79 2.4666 no . 1_655 H73 H87 3.4588 no . 1_655 H74 Cl1 3.5106 no . 1_655 H74 Cl4 3.0064 no . 1_554 H74 Cl5 3.2726 no . 1_554 H74 C88 3.5395 no . 1_554 H75 Cl2 3.4317 no . . H75 C12 3.4703 no . 2_555 H75 C13 3.5541 no . 2_555 H75 C17 3.5076 no . 2_555 H75 C18 3.4352 no . 2_555 H75 C26 3.4160 no . 2_555 H75 H12 2.6140 no . 2_555 H75 H26B 2.7752 no . 2_555 H75 H26C 3.2459 no . 2_555 H76 C14 3.5167 no . 2_555 H76 C15 2.9088 no . 2_555 H76 C16 3.0372 no . 2_555 H76 H12 3.1189 no . 2_555 H76 H15 2.9690 no . 2_555 H76 H16 3.1191 no . 2_555 H78 Cl2 3.3179 no . . H78 F12 2.9347 no . 1_455 H79 F9 3.5658 no . 1_455 H79 F12 2.7274 no . 1_455 H79 C72 3.2286 no . 1_455 H79 C73 2.8784 no . 1_455 H79 H16 3.0909 no . 2_555 H79 H72 3.1173 no . 1_455 H79 H73 2.4666 no . 1_455 H80 C10 3.4487 no . 2_455 H80 C11 3.2394 no . 2_455 H80 C65 3.2714 no . 1_455 H80 C66 2.9621 no . 1_455 H80 C72 3.3754 no . 1_455 H80 C73 3.5281 no . 1_455 H80 H10 3.2459 no . 2_455 H80 H11 2.8043 no . 2_455 H80 H16 3.0374 no . 2_555 H80 H65 3.1399 no . 1_455 H80 H66 2.5978 no . 1_455 H80 H72 3.5203 no . 1_455 H81 C5 3.5394 no . 2_555 H81 C10 3.5406 no . 2_455 H81 C65 3.1365 no . 1_455 H81 H5 3.5847 no . 2_555 H81 H10 3.0112 no . 2_455 H81 H15 3.2367 no . 2_555 H81 H65 2.7094 no . 1_455 H82 C5 2.9721 no . 2_555 H82 C6 3.2726 no . 2_555 H82 H5 2.5758 no . 2_555 H82 H6 3.1598 no . 2_555 H82 H15 3.4362 no . 2_555 H84A F4 3.2904 no . . H84A F6 2.9973 no . . H84A C22 3.4612 no . 2_656 H84A C45 3.3074 no . 1_655 H84A C46 3.4859 no . 1_655 H84A C51 3.0194 no . 1_655 H84A C52 3.4407 no . 1_655 H84A H22 2.9447 no . 2_656 H84A H45 3.3803 no . 1_655 H84A H51 2.6938 no . 1_655 H84A H52 3.3673 no . 1_655 H84B P6 3.4505 no . . H84B F7 2.6120 no . . H84B F8 3.1603 no . . H84B F12 2.8533 no . . H84B C45 3.0004 no . 1_655 H84B C46 3.3090 no . 1_655 H84B C85A 3.4864 no . 1_655 H84B H45 2.6487 no . 1_655 H84B H46 3.2140 no . 1_655 H84C P5 3.2079 no . . H84C F3 2.5029 no . . H84C F4 2.4896 no . . H84C F6 2.9096 no . . H84C F7 3.1558 no . . H84C F8 3.4569 no . . H84C H41A 2.8236 no . . H87 P6 3.2230 no . 1_455 H87 F9 2.2410 no . 1_455 H87 F10 2.4919 no . 1_455 H87 F12 3.4172 no . 1_455 H87 H3 3.4342 no . 1_455 H87 H73 3.4588 no . 1_455 H88 F1 2.4044 no . 1_455 H88 C26 3.2400 no . 2_556 H88 C69 3.5092 no . 2_546 H88 H26A 2.7086 no . 2_556 H88 H26B 3.0443 no . 2_556 H88 H26C 3.4863 no . 2_556 H88 H31 3.4457 no . . H88 H53 3.2855 no . . H88 H69A 3.0981 no . 2_546 H88 H69B 3.1222 no . 2_546 #============================================================================== #============================================================================== # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.187 0.295 0.776 9 0 ' ' 2 0.245 0.635 0.799 22 1 ' ' 3 0.287 0.973 0.230 13 0 ' ' 4 0.361 0.468 0.655 10 1 ' ' 5 0.367 0.475 0.331 11 0 ' ' 6 0.633 0.975 0.669 11 0 ' ' 7 0.639 0.968 0.345 10 1 ' ' 8 0.755 0.135 0.201 22 1 ' ' 9 0.712 0.473 0.769 13 0 ' ' 10 0.812 0.795 0.224 9 0 ' ' _platon_squeeze_details ; ; #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 939004' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_Cu(xantphos)2 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C81 H67 Cl9 Cu F6 O2 P5' _chemical_formula_moiety 'C78 H64 Cu O2 P4 +, F6 P -, 3(C H Cl3)' _chemical_formula_weight 1723.90 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 12.7325(3) _cell_length_b 15.0023(3) _cell_length_c 20.8003(4) _cell_angle_alpha 77.7720(7) _cell_angle_beta 85.6379(7) _cell_angle_gamma 86.0554(7) _cell_volume 3866.17(13) _cell_formula_units_Z 2 _cell_measurement_reflns_used 57439 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.090 _exptl_crystal_density_diffrn 1.481 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1760.00 _exptl_absorpt_coefficient_mu 0.759 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.872 _exptl_absorpt_correction_T_max 0.934 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 67364 _diffrn_reflns_av_R_equivalents 0.0222 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 26 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 17711 _reflns_number_gt 16104 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0360 _refine_ls_wR_factor_ref 0.0979 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 17711 _refine_ls_number_parameters 941 _refine_ls_goodness_of_fit_ref 1.129 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^+2.5688P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.002 _refine_diff_density_max 1.740 _refine_diff_density_min -0.820 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.3201 1.2651 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Cu1 Cu 0.162405(14) 0.667392(13) 0.241647(9) 0.01222(5) Uani 1.0 2 d . . . Cl1 Cl 0.21873(4) 0.12615(4) 0.58182(3) 0.03568(12) Uani 1.0 2 d . . . Cl2 Cl 0.35466(4) 0.04114(4) 0.49126(3) 0.04148(13) Uani 1.0 2 d . . . Cl3 Cl 0.13088(5) 0.01822(5) 0.50205(4) 0.04652(15) Uani 1.0 2 d . . . Cl4 Cl -0.34618(4) 0.96994(3) 0.25422(3) 0.03469(11) Uani 1.0 2 d . . . Cl5 Cl -0.46523(6) 1.05027(4) 0.35313(3) 0.04962(16) Uani 1.0 2 d . . . Cl6 Cl -0.51053(4) 1.10885(4) 0.21587(3) 0.04202(13) Uani 1.0 2 d . . . Cl7 Cl 0.41686(5) 0.29691(4) 0.07307(3) 0.04326(14) Uani 1.0 2 d . . . Cl8 Cl 0.28546(9) 0.14374(5) 0.11330(5) 0.0856(4) Uani 1.0 2 d . . . Cl9 Cl 0.21128(6) 0.30302(5) 0.02130(3) 0.05135(16) Uani 1.0 2 d . . . P1 P 0.09306(3) 0.59480(3) 0.349504(19) 0.01184(8) Uani 1.0 2 d . . . P2 P 0.34238(3) 0.69592(3) 0.24876(2) 0.01220(8) Uani 1.0 2 d . . . P3 P 0.15337(3) 0.56130(3) 0.17111(2) 0.01294(8) Uani 1.0 2 d . . . P4 P 0.07367(3) 0.81205(3) 0.19596(2) 0.01277(8) Uani 1.0 2 d . . . P6 P -0.18132(4) 0.23904(3) 0.29266(2) 0.02034(10) Uani 1.0 2 d . . . F1 F -0.21944(11) 0.14107(9) 0.33114(7) 0.0420(4) Uani 1.0 2 d . . . F2 F -0.24416(10) 0.28564(10) 0.34753(6) 0.0356(3) Uani 1.0 2 d . . . F3 F -0.28640(10) 0.25383(8) 0.25191(6) 0.0301(3) Uani 1.0 2 d . . . F4 F -0.11981(12) 0.19374(11) 0.23762(6) 0.0483(4) Uani 1.0 2 d . . . F5 F -0.07894(9) 0.22224(10) 0.33427(6) 0.0387(3) Uani 1.0 2 d . . . F6 F -0.14531(12) 0.33731(10) 0.25452(8) 0.0494(4) Uani 1.0 2 d . . . O1 O 0.31759(9) 0.54175(7) 0.35057(6) 0.0141(3) Uani 1.0 2 d . . . O2 O 0.12441(9) 0.72805(8) 0.08133(6) 0.0161(3) Uani 1.0 2 d . . . C1 C -0.04861(12) 0.57550(11) 0.36340(8) 0.0142(3) Uani 1.0 2 d . . . C2 C -0.09310(13) 0.52295(12) 0.32561(9) 0.0182(4) Uani 1.0 2 d . . . C3 C -0.20106(14) 0.51002(12) 0.33179(10) 0.0231(4) Uani 1.0 2 d . . . C4 C -0.26569(14) 0.54952(13) 0.37615(10) 0.0238(4) Uani 1.0 2 d . . . C5 C -0.22245(14) 0.59990(13) 0.41515(9) 0.0221(4) Uani 1.0 2 d . . . C6 C -0.11436(13) 0.61291(12) 0.40917(8) 0.0175(4) Uani 1.0 2 d . . . C7 C 0.11334(12) 0.65880(11) 0.41264(8) 0.0137(3) Uani 1.0 2 d . . . C8 C 0.16513(13) 0.62161(11) 0.46979(8) 0.0174(4) Uani 1.0 2 d . . . C9 C 0.17496(15) 0.67418(13) 0.51659(9) 0.0216(4) Uani 1.0 2 d . . . C10 C 0.13239(15) 0.76330(13) 0.50729(9) 0.0222(4) Uani 1.0 2 d . . . C11 C 0.08098(14) 0.80095(12) 0.45044(9) 0.0201(4) Uani 1.0 2 d . . . C12 C 0.07226(13) 0.74929(11) 0.40321(8) 0.0163(3) Uani 1.0 2 d . . . C13 C 0.26033(12) 0.46574(11) 0.37759(8) 0.0134(3) Uani 1.0 2 d . . . C14 C 0.15109(12) 0.48027(11) 0.38247(8) 0.0135(3) Uani 1.0 2 d . . . C15 C 0.09205(13) 0.40465(11) 0.41086(8) 0.0164(3) Uani 1.0 2 d . . . C16 C 0.14245(14) 0.31907(12) 0.43129(9) 0.0190(4) Uani 1.0 2 d . . . C17 C 0.25178(14) 0.30737(11) 0.42488(8) 0.0181(4) Uani 1.0 2 d . . . C18 C 0.31345(13) 0.38122(11) 0.39852(8) 0.0151(3) Uani 1.0 2 d . . . C19 C 0.43396(13) 0.37695(11) 0.39230(8) 0.0170(4) Uani 1.0 2 d . . . C20 C 0.46574(12) 0.44188(11) 0.32781(8) 0.0151(3) Uani 1.0 2 d . . . C21 C 0.55098(13) 0.42708(12) 0.28441(9) 0.0180(4) Uani 1.0 2 d . . . C22 C 0.57546(13) 0.49286(12) 0.22821(9) 0.0195(4) Uani 1.0 2 d . . . C23 C 0.51666(13) 0.57587(12) 0.21433(9) 0.0173(4) Uani 1.0 2 d . . . C24 C 0.42947(12) 0.59235(11) 0.25602(8) 0.0140(3) Uani 1.0 2 d . . . C25 C 0.40629(12) 0.52393(11) 0.31118(8) 0.0132(3) Uani 1.0 2 d . . . C26 C 0.47395(15) 0.41365(14) 0.44983(9) 0.0240(4) Uani 1.0 2 d . . . C27 C 0.48090(14) 0.27973(12) 0.39472(10) 0.0236(4) Uani 1.0 2 d . . . C28 C 0.38846(13) 0.74067(11) 0.31644(8) 0.0143(3) Uani 1.0 2 d . . . C29 C 0.49455(13) 0.72793(12) 0.33169(9) 0.0196(4) Uani 1.0 2 d . . . C30 C 0.52993(15) 0.76707(13) 0.38018(9) 0.0244(4) Uani 1.0 2 d . . . C31 C 0.46092(16) 0.81891(13) 0.41412(9) 0.0252(4) Uani 1.0 2 d . . . C32 C 0.35562(16) 0.83105(13) 0.39996(9) 0.0247(4) Uani 1.0 2 d . . . C33 C 0.31962(14) 0.79177(11) 0.35140(9) 0.0183(4) Uani 1.0 2 d . . . C34 C 0.40062(12) 0.77232(11) 0.17622(8) 0.0147(3) Uani 1.0 2 d . . . C35 C 0.40031(14) 0.74798(13) 0.11490(9) 0.0214(4) Uani 1.0 2 d . . . C36 C 0.44224(16) 0.80389(14) 0.05830(9) 0.0271(4) Uani 1.0 2 d . . . C37 C 0.48385(16) 0.88549(13) 0.06170(10) 0.0279(4) Uani 1.0 2 d . . . C38 C 0.48225(15) 0.91179(12) 0.12166(10) 0.0251(4) Uani 1.0 2 d . . . C39 C 0.44131(13) 0.85577(11) 0.17884(9) 0.0178(4) Uani 1.0 2 d . . . C40 C 0.19645(13) 0.44243(11) 0.20409(8) 0.0158(3) Uani 1.0 2 d . . . C41 C 0.12167(14) 0.37650(12) 0.22716(9) 0.0210(4) Uani 1.0 2 d . . . C42 C 0.15375(16) 0.28709(13) 0.25502(10) 0.0261(4) Uani 1.0 2 d . . . C43 C 0.26017(16) 0.26162(12) 0.25963(9) 0.0248(4) Uani 1.0 2 d . . . C44 C 0.33496(15) 0.32601(12) 0.23733(9) 0.0212(4) Uani 1.0 2 d . . . C45 C 0.30323(14) 0.41615(12) 0.21069(8) 0.0185(4) Uani 1.0 2 d . . . C46 C 0.02337(13) 0.54708(11) 0.14359(8) 0.0150(3) Uani 1.0 2 d . . . C47 C -0.06598(14) 0.58861(11) 0.16905(9) 0.0183(4) Uani 1.0 2 d . . . C48 C -0.16549(14) 0.57532(13) 0.15025(10) 0.0230(4) Uani 1.0 2 d . . . C49 C -0.17524(15) 0.52077(13) 0.10542(9) 0.0243(4) Uani 1.0 2 d . . . C50 C -0.08609(15) 0.47974(14) 0.07858(9) 0.0250(4) Uani 1.0 2 d . . . C51 C 0.01310(14) 0.49280(13) 0.09754(9) 0.0212(4) Uani 1.0 2 d . . . C52 C 0.19644(13) 0.67398(11) 0.05123(8) 0.0159(3) Uani 1.0 2 d . . . C53 C 0.22397(13) 0.58860(11) 0.08956(8) 0.0152(3) Uani 1.0 2 d . . . C54 C 0.29860(13) 0.53320(12) 0.06154(9) 0.0185(4) Uani 1.0 2 d . . . C55 C 0.34361(14) 0.56443(13) -0.00195(9) 0.0222(4) Uani 1.0 2 d . . . C56 C 0.31235(14) 0.64899(13) -0.03902(9) 0.0217(4) Uani 1.0 2 d . . . C57 C 0.23625(14) 0.70577(12) -0.01336(8) 0.0185(4) Uani 1.0 2 d . . . C58 C 0.19063(15) 0.79714(13) -0.05090(8) 0.0222(4) Uani 1.0 2 d . . . C59 C 0.17087(14) 0.85966(12) -0.00173(8) 0.0196(4) Uani 1.0 2 d . . . C60 C 0.17870(16) 0.95408(13) -0.01744(9) 0.0251(4) Uani 1.0 2 d . . . C61 C 0.15265(17) 1.00672(13) 0.02936(9) 0.0262(4) Uani 1.0 2 d . . . C62 C 0.12032(15) 0.96638(12) 0.09373(9) 0.0212(4) Uani 1.0 2 d . . . C63 C 0.11385(13) 0.87129(11) 0.11212(8) 0.0157(3) Uani 1.0 2 d . . . C64 C 0.13757(13) 0.82132(11) 0.06303(8) 0.0160(3) Uani 1.0 2 d . . . C65 C -0.06849(13) 0.80648(11) 0.19136(8) 0.0154(3) Uani 1.0 2 d . . . C66 C -0.11883(14) 0.83211(12) 0.13237(9) 0.0203(4) Uani 1.0 2 d . . . C67 C -0.22647(15) 0.82123(13) 0.13158(10) 0.0247(4) Uani 1.0 2 d . . . C68 C -0.28462(14) 0.78537(12) 0.18919(10) 0.0243(4) Uani 1.0 2 d . . . C69 C -0.23532(14) 0.76008(12) 0.24826(9) 0.0219(4) Uani 1.0 2 d . . . C70 C -0.12798(13) 0.77022(11) 0.24913(9) 0.0179(4) Uani 1.0 2 d . . . C71 C 0.08313(13) 0.90343(11) 0.24124(8) 0.0155(3) Uani 1.0 2 d . . . C72 C -0.00320(15) 0.94381(12) 0.27209(9) 0.0215(4) Uani 1.0 2 d . . . C73 C 0.01203(17) 1.00975(13) 0.30823(10) 0.0269(4) Uani 1.0 2 d . . . C74 C 0.11238(17) 1.03675(12) 0.31317(10) 0.0271(4) Uani 1.0 2 d . . . C75 C 0.19822(16) 0.99854(13) 0.28144(10) 0.0269(4) Uani 1.0 2 d . . . C76 C 0.18369(14) 0.93247(12) 0.24574(9) 0.0214(4) Uani 1.0 2 d . . . C77 C 0.08285(17) 0.78094(15) -0.07529(10) 0.0300(5) Uani 1.0 2 d . . . C78 C 0.26356(19) 0.83848(15) -0.11008(10) 0.0323(5) Uani 1.0 2 d . . . C79 C 0.24048(15) 0.03028(14) 0.54529(10) 0.0270(4) Uani 1.0 2 d . . . C80 C -0.41152(16) 1.06997(13) 0.27150(10) 0.0263(4) Uani 1.0 2 d . . . C81 C 0.28657(19) 0.26233(15) 0.08962(11) 0.0351(5) Uani 1.0 2 d . . . H2 H -0.0492 0.4957 0.2953 0.0218 Uiso 1.0 2 calc R . . H3 H -0.2304 0.4743 0.3057 0.0277 Uiso 1.0 2 calc R . . H4 H -0.3395 0.5420 0.3797 0.0285 Uiso 1.0 2 calc R . . H5 H -0.2666 0.6258 0.4461 0.0265 Uiso 1.0 2 calc R . . H6 H -0.0852 0.6473 0.4363 0.0210 Uiso 1.0 2 calc R . . H8 H 0.1937 0.5604 0.4768 0.0209 Uiso 1.0 2 calc R . . H9 H 0.2111 0.6488 0.5552 0.0259 Uiso 1.0 2 calc R . . H10 H 0.1384 0.7985 0.5397 0.0267 Uiso 1.0 2 calc R . . H11 H 0.0518 0.8620 0.4439 0.0241 Uiso 1.0 2 calc R . . H12 H 0.0381 0.7756 0.3641 0.0196 Uiso 1.0 2 calc R . . H15 H 0.0174 0.4118 0.4162 0.0197 Uiso 1.0 2 calc R . . H16 H 0.1017 0.2681 0.4498 0.0228 Uiso 1.0 2 calc R . . H17 H 0.2848 0.2483 0.4386 0.0217 Uiso 1.0 2 calc R . . H21 H 0.5928 0.3715 0.2933 0.0216 Uiso 1.0 2 calc R . . H22 H 0.6331 0.4811 0.1988 0.0234 Uiso 1.0 2 calc R . . H23 H 0.5359 0.6211 0.1766 0.0207 Uiso 1.0 2 calc R . . H26A H 0.5511 0.4140 0.4454 0.0288 Uiso 1.0 2 calc R . . H26B H 0.4518 0.3742 0.4919 0.0288 Uiso 1.0 2 calc R . . H26C H 0.4442 0.4760 0.4486 0.0288 Uiso 1.0 2 calc R . . H27A H 0.4591 0.2406 0.4369 0.0284 Uiso 1.0 2 calc R . . H27B H 0.5580 0.2803 0.3902 0.0284 Uiso 1.0 2 calc R . . H27C H 0.4557 0.2560 0.3586 0.0284 Uiso 1.0 2 calc R . . H29 H 0.5423 0.6924 0.3087 0.0235 Uiso 1.0 2 calc R . . H30 H 0.6019 0.7583 0.3902 0.0293 Uiso 1.0 2 calc R . . H31 H 0.4857 0.8461 0.4470 0.0303 Uiso 1.0 2 calc R . . H32 H 0.3080 0.8662 0.4234 0.0296 Uiso 1.0 2 calc R . . H33 H 0.2473 0.8000 0.3421 0.0220 Uiso 1.0 2 calc R . . H35 H 0.3710 0.6925 0.1120 0.0257 Uiso 1.0 2 calc R . . H36 H 0.4424 0.7862 0.0171 0.0325 Uiso 1.0 2 calc R . . H37 H 0.5134 0.9233 0.0230 0.0335 Uiso 1.0 2 calc R . . H38 H 0.5093 0.9685 0.1238 0.0301 Uiso 1.0 2 calc R . . H39 H 0.4410 0.8742 0.2198 0.0214 Uiso 1.0 2 calc R . . H41 H 0.0486 0.3931 0.2237 0.0252 Uiso 1.0 2 calc R . . H42 H 0.1025 0.2432 0.2710 0.0313 Uiso 1.0 2 calc R . . H43 H 0.2818 0.2002 0.2780 0.0297 Uiso 1.0 2 calc R . . H44 H 0.4079 0.3086 0.2402 0.0254 Uiso 1.0 2 calc R . . H45 H 0.3548 0.4603 0.1969 0.0222 Uiso 1.0 2 calc R . . H47 H -0.0594 0.6265 0.1996 0.0219 Uiso 1.0 2 calc R . . H48 H -0.2265 0.6037 0.1682 0.0276 Uiso 1.0 2 calc R . . H49 H -0.2431 0.5113 0.0929 0.0291 Uiso 1.0 2 calc R . . H50 H -0.0929 0.4429 0.0474 0.0300 Uiso 1.0 2 calc R . . H51 H 0.0741 0.4648 0.0792 0.0254 Uiso 1.0 2 calc R . . H54 H 0.3189 0.4742 0.0857 0.0222 Uiso 1.0 2 calc R . . H55 H 0.3964 0.5272 -0.0200 0.0266 Uiso 1.0 2 calc R . . H56 H 0.3431 0.6685 -0.0824 0.0260 Uiso 1.0 2 calc R . . H60 H 0.2022 0.9828 -0.0609 0.0301 Uiso 1.0 2 calc R . . H61 H 0.1569 1.0711 0.0173 0.0314 Uiso 1.0 2 calc R . . H62 H 0.1026 1.0033 0.1253 0.0255 Uiso 1.0 2 calc R . . H66 H -0.0796 0.8570 0.0927 0.0243 Uiso 1.0 2 calc R . . H67 H -0.2602 0.8385 0.0913 0.0297 Uiso 1.0 2 calc R . . H68 H -0.3580 0.7781 0.1883 0.0292 Uiso 1.0 2 calc R . . H69 H -0.2750 0.7359 0.2879 0.0262 Uiso 1.0 2 calc R . . H70 H -0.0945 0.7523 0.2895 0.0214 Uiso 1.0 2 calc R . . H72 H -0.0724 0.9263 0.2684 0.0258 Uiso 1.0 2 calc R . . H73 H -0.0469 1.0363 0.3296 0.0323 Uiso 1.0 2 calc R . . H74 H 0.1224 1.0813 0.3382 0.0325 Uiso 1.0 2 calc R . . H75 H 0.2671 1.0176 0.2841 0.0322 Uiso 1.0 2 calc R . . H76 H 0.2429 0.9067 0.2241 0.0257 Uiso 1.0 2 calc R . . H77A H 0.0508 0.8393 -0.0980 0.0360 Uiso 1.0 2 calc R . . H77B H 0.0361 0.7543 -0.0375 0.0360 Uiso 1.0 2 calc R . . H77C H 0.0935 0.7390 -0.1058 0.0360 Uiso 1.0 2 calc R . . H78A H 0.2774 0.7949 -0.1392 0.0387 Uiso 1.0 2 calc R . . H78B H 0.3303 0.8520 -0.0946 0.0387 Uiso 1.0 2 calc R . . H78C H 0.2297 0.8950 -0.1344 0.0387 Uiso 1.0 2 calc R . . H79 H 0.2504 -0.0255 0.5808 0.0325 Uiso 1.0 2 calc R . . H80 H -0.3591 1.1181 0.2659 0.0316 Uiso 1.0 2 calc R . . H81 H 0.2542 0.2891 0.1271 0.0421 Uiso 1.0 2 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.01117(9) 0.01279(9) 0.01294(10) -0.00086(7) -0.00083(7) -0.00310(7) Cl1 0.0386(3) 0.0409(3) 0.0318(3) -0.0091(3) -0.0011(2) -0.0153(3) Cl2 0.0342(3) 0.0460(3) 0.0428(3) -0.0049(3) 0.0109(3) -0.0098(3) Cl3 0.0343(3) 0.0517(4) 0.0644(4) -0.0022(3) -0.0144(3) -0.0323(3) Cl4 0.0361(3) 0.0259(3) 0.0411(3) 0.00621(19) -0.0021(3) -0.0074(2) Cl5 0.0736(5) 0.0385(3) 0.0338(3) -0.0011(3) 0.0152(3) -0.0080(3) Cl6 0.0326(3) 0.0473(4) 0.0463(4) 0.0135(3) -0.0109(3) -0.0119(3) Cl7 0.0357(3) 0.0413(3) 0.0556(4) 0.0033(3) 0.0048(3) -0.0207(3) Cl8 0.1264(8) 0.0333(4) 0.0996(7) -0.0297(4) -0.0765(7) 0.0132(4) Cl9 0.0605(4) 0.0533(4) 0.0398(4) 0.0049(3) -0.0213(3) -0.0046(3) P1 0.01101(18) 0.01261(18) 0.01175(18) -0.00016(14) -0.00038(14) -0.00249(14) P2 0.01049(17) 0.01224(18) 0.01372(18) -0.00195(14) -0.00069(14) -0.00198(14) P3 0.01424(18) 0.01210(18) 0.01296(18) -0.00164(14) -0.00052(14) -0.00350(14) P4 0.01256(18) 0.01226(18) 0.01273(18) 0.00056(14) -0.00066(14) -0.00136(14) P6 0.0204(2) 0.0236(3) 0.0173(2) 0.00152(17) -0.00086(17) -0.00583(17) F1 0.0414(8) 0.0285(7) 0.0499(8) -0.0054(6) -0.0092(7) 0.0092(6) F2 0.0291(6) 0.0530(8) 0.0305(7) 0.0088(6) -0.0048(5) -0.0241(6) F3 0.0339(7) 0.0295(6) 0.0300(6) 0.0060(5) -0.0148(5) -0.0107(5) F4 0.0557(9) 0.0626(10) 0.0260(7) 0.0283(8) -0.0023(6) -0.0179(7) F5 0.0193(6) 0.0646(9) 0.0339(7) 0.0040(6) -0.0054(5) -0.0148(7) F6 0.0456(9) 0.0372(8) 0.0592(10) -0.0129(7) 0.0042(7) 0.0049(7) O1 0.0122(5) 0.0124(5) 0.0167(6) -0.0004(4) 0.0017(5) -0.0019(5) O2 0.0193(6) 0.0141(6) 0.0142(6) -0.0020(5) 0.0024(5) -0.0020(5) C1 0.0124(7) 0.0147(7) 0.0141(7) -0.0004(6) -0.0010(6) 0.0001(6) C2 0.0175(8) 0.0179(8) 0.0188(8) 0.0002(6) -0.0029(7) -0.0030(7) C3 0.0209(9) 0.0190(9) 0.0291(10) -0.0041(7) -0.0099(7) -0.0006(7) C4 0.0127(8) 0.0233(9) 0.0312(10) -0.0031(7) -0.0030(7) 0.0047(8) C5 0.0152(8) 0.0241(9) 0.0234(9) 0.0016(7) 0.0046(7) 0.0003(7) C6 0.0167(8) 0.0182(8) 0.0166(8) -0.0013(6) 0.0004(6) -0.0017(7) C7 0.0129(7) 0.0153(8) 0.0129(7) -0.0026(6) 0.0009(6) -0.0034(6) C8 0.0205(8) 0.0157(8) 0.0155(8) -0.0018(6) -0.0025(7) -0.0014(6) C9 0.0276(9) 0.0234(9) 0.0147(8) -0.0042(7) -0.0049(7) -0.0035(7) C10 0.0271(9) 0.0231(9) 0.0190(9) -0.0056(7) 0.0009(7) -0.0092(7) C11 0.0204(8) 0.0169(8) 0.0235(9) -0.0013(7) 0.0020(7) -0.0064(7) C12 0.0156(8) 0.0164(8) 0.0167(8) -0.0001(6) -0.0016(6) -0.0027(6) C13 0.0146(7) 0.0128(7) 0.0126(7) -0.0020(6) 0.0009(6) -0.0026(6) C14 0.0156(8) 0.0131(7) 0.0115(7) 0.0004(6) -0.0004(6) -0.0022(6) C15 0.0141(7) 0.0178(8) 0.0162(8) -0.0013(6) 0.0018(6) -0.0018(6) C16 0.0207(8) 0.0153(8) 0.0193(8) -0.0039(7) 0.0023(7) 0.0003(7) C17 0.0208(8) 0.0134(8) 0.0178(8) 0.0009(6) 0.0009(7) 0.0002(6) C18 0.0147(8) 0.0163(8) 0.0139(7) 0.0003(6) -0.0002(6) -0.0027(6) C19 0.0136(8) 0.0164(8) 0.0194(8) 0.0014(6) -0.0015(6) -0.0006(7) C20 0.0126(7) 0.0145(8) 0.0183(8) -0.0016(6) -0.0021(6) -0.0031(6) C21 0.0116(7) 0.0173(8) 0.0254(9) 0.0013(6) -0.0015(7) -0.0056(7) C22 0.0120(7) 0.0216(9) 0.0245(9) -0.0009(6) 0.0042(7) -0.0061(7) C23 0.0136(8) 0.0180(8) 0.0200(8) -0.0036(6) 0.0015(6) -0.0034(7) C24 0.0103(7) 0.0136(7) 0.0185(8) -0.0012(6) -0.0017(6) -0.0040(6) C25 0.0095(7) 0.0149(8) 0.0162(8) -0.0019(6) 0.0003(6) -0.0053(6) C26 0.0216(9) 0.0296(10) 0.0200(9) -0.0012(7) -0.0060(7) -0.0015(8) C27 0.0195(9) 0.0179(9) 0.0291(10) 0.0052(7) 0.0013(7) 0.0019(7) C28 0.0155(8) 0.0133(7) 0.0135(7) -0.0036(6) -0.0012(6) -0.0006(6) C29 0.0160(8) 0.0199(8) 0.0234(9) -0.0010(7) -0.0036(7) -0.0047(7) C30 0.0231(9) 0.0247(9) 0.0263(10) -0.0043(7) -0.0100(8) -0.0032(8) C31 0.0362(11) 0.0224(9) 0.0186(9) -0.0089(8) -0.0063(8) -0.0039(7) C32 0.0302(10) 0.0229(9) 0.0223(9) -0.0054(8) 0.0040(8) -0.0085(8) C33 0.0176(8) 0.0165(8) 0.0202(8) -0.0031(6) 0.0008(7) -0.0026(7) C34 0.0105(7) 0.0155(8) 0.0170(8) -0.0015(6) -0.0012(6) -0.0006(6) C35 0.0225(9) 0.0224(9) 0.0194(9) -0.0062(7) -0.0019(7) -0.0030(7) C36 0.0330(10) 0.0306(10) 0.0167(9) -0.0042(8) 0.0008(8) -0.0029(8) C37 0.0327(10) 0.0246(10) 0.0211(9) -0.0042(8) 0.0040(8) 0.0060(8) C38 0.0279(10) 0.0159(8) 0.0286(10) -0.0055(7) 0.0004(8) 0.0023(7) C39 0.0175(8) 0.0150(8) 0.0201(8) -0.0008(6) -0.0008(7) -0.0018(7) C40 0.0208(8) 0.0137(8) 0.0138(8) -0.0004(6) 0.0002(6) -0.0052(6) C41 0.0200(8) 0.0177(8) 0.0236(9) -0.0003(7) 0.0032(7) -0.0025(7) C42 0.0280(10) 0.0170(9) 0.0300(10) -0.0031(7) 0.0060(8) 0.0002(8) C43 0.0318(10) 0.0157(8) 0.0252(9) 0.0024(7) -0.0018(8) -0.0019(7) C44 0.0234(9) 0.0199(9) 0.0217(9) 0.0032(7) -0.0061(7) -0.0074(7) C45 0.0216(8) 0.0167(8) 0.0190(8) -0.0019(7) -0.0037(7) -0.0069(7) C46 0.0169(8) 0.0141(7) 0.0137(7) -0.0041(6) -0.0008(6) -0.0016(6) C47 0.0204(8) 0.0150(8) 0.0203(8) -0.0027(6) -0.0008(7) -0.0050(7) C48 0.0173(8) 0.0223(9) 0.0295(10) -0.0017(7) -0.0002(7) -0.0059(8) C49 0.0196(9) 0.0288(10) 0.0251(9) -0.0074(7) -0.0057(7) -0.0038(8) C50 0.0265(10) 0.0323(10) 0.0203(9) -0.0112(8) -0.0019(7) -0.0116(8) C51 0.0209(9) 0.0254(9) 0.0199(9) -0.0049(7) 0.0017(7) -0.0105(7) C52 0.0163(8) 0.0178(8) 0.0150(8) -0.0033(6) 0.0006(6) -0.0064(7) C53 0.0156(8) 0.0176(8) 0.0141(8) -0.0046(6) 0.0004(6) -0.0062(6) C54 0.0185(8) 0.0187(8) 0.0201(8) -0.0016(7) -0.0007(7) -0.0078(7) C55 0.0194(8) 0.0275(9) 0.0225(9) -0.0031(7) 0.0033(7) -0.0122(8) C56 0.0211(9) 0.0283(10) 0.0172(8) -0.0079(7) 0.0044(7) -0.0083(7) C57 0.0210(8) 0.0209(8) 0.0145(8) -0.0056(7) 0.0001(7) -0.0045(7) C58 0.0305(10) 0.0225(9) 0.0127(8) -0.0038(7) 0.0004(7) -0.0018(7) C59 0.0221(9) 0.0203(9) 0.0153(8) -0.0030(7) -0.0017(7) -0.0005(7) C60 0.0356(11) 0.0218(9) 0.0152(8) -0.0057(8) 0.0008(8) 0.0024(7) C61 0.0388(11) 0.0169(9) 0.0210(9) -0.0056(8) -0.0021(8) 0.0015(7) C62 0.0286(9) 0.0165(8) 0.0176(8) -0.0017(7) -0.0020(7) -0.0012(7) C63 0.0165(8) 0.0159(8) 0.0132(8) -0.0006(6) -0.0008(6) 0.0001(6) C64 0.0161(8) 0.0142(8) 0.0165(8) -0.0016(6) -0.0013(6) -0.0001(6) C65 0.0143(8) 0.0121(7) 0.0190(8) 0.0014(6) -0.0016(6) -0.0014(6) C66 0.0191(8) 0.0198(8) 0.0200(9) 0.0002(7) -0.0027(7) 0.0003(7) C67 0.0203(9) 0.0246(9) 0.0280(10) -0.0001(7) -0.0098(8) 0.0001(8) C68 0.0141(8) 0.0204(9) 0.0374(11) 0.0004(7) -0.0036(8) -0.0036(8) C69 0.0177(8) 0.0181(8) 0.0273(9) -0.0002(7) 0.0038(7) -0.0010(7) C70 0.0177(8) 0.0154(8) 0.0192(8) 0.0007(6) -0.0005(7) -0.0013(7) C71 0.0192(8) 0.0120(7) 0.0145(8) 0.0014(6) -0.0019(6) -0.0010(6) C72 0.0234(9) 0.0166(8) 0.0237(9) 0.0010(7) 0.0015(7) -0.0041(7) C73 0.0363(11) 0.0180(9) 0.0256(10) 0.0037(8) 0.0046(8) -0.0065(8) C74 0.0448(12) 0.0143(8) 0.0234(9) -0.0008(8) -0.0058(9) -0.0059(7) C75 0.0305(10) 0.0198(9) 0.0320(10) -0.0040(8) -0.0095(8) -0.0058(8) C76 0.0192(8) 0.0193(8) 0.0261(9) 0.0008(7) -0.0030(7) -0.0057(7) C77 0.0384(11) 0.0308(11) 0.0213(9) -0.0027(9) -0.0103(8) -0.0036(8) C78 0.0480(13) 0.0304(11) 0.0161(9) -0.0078(9) 0.0087(9) -0.0017(8) C79 0.0245(9) 0.0259(10) 0.0294(10) -0.0031(8) -0.0018(8) -0.0022(8) C80 0.0295(10) 0.0202(9) 0.0292(10) -0.0019(8) -0.0017(8) -0.0048(8) C81 0.0449(13) 0.0330(11) 0.0289(11) -0.0095(10) -0.0094(10) -0.0053(9) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu1 P1 2.4072(4) yes . . Cu1 P2 2.3811(5) yes . . Cu1 P3 2.3957(6) yes . . Cu1 P4 2.4170(5) yes . . Cl1 C79 1.760(3) yes . . Cl2 C79 1.763(2) yes . . Cl3 C79 1.756(3) yes . . Cl4 C80 1.756(2) yes . . Cl5 C80 1.754(2) yes . . Cl6 C80 1.762(3) yes . . Cl7 C81 1.759(3) yes . . Cl8 C81 1.743(3) yes . . Cl9 C81 1.752(3) yes . . P1 C1 1.8380(16) yes . . P1 C7 1.8257(19) yes . . P1 C14 1.8362(16) yes . . P2 C24 1.8319(16) yes . . P2 C28 1.8322(19) yes . . P2 C34 1.8315(16) yes . . P3 C40 1.8320(16) yes . . P3 C46 1.8323(18) yes . . P3 C53 1.8378(17) yes . . P4 C63 1.8339(16) yes . . P4 C65 1.8284(18) yes . . P4 C71 1.8352(19) yes . . P6 F1 1.6054(14) yes . . P6 F2 1.5980(15) yes . . P6 F3 1.6155(14) yes . . P6 F4 1.5830(16) yes . . P6 F5 1.5956(13) yes . . P6 F6 1.5985(15) yes . . O1 C13 1.3886(19) yes . . O1 C25 1.389(2) yes . . O2 C52 1.384(2) yes . . O2 C64 1.388(2) yes . . C1 C2 1.397(3) yes . . C1 C6 1.401(3) yes . . C2 C3 1.394(3) yes . . C3 C4 1.389(3) yes . . C4 C5 1.385(3) yes . . C5 C6 1.396(3) yes . . C7 C8 1.395(3) yes . . C7 C12 1.400(3) yes . . C8 C9 1.394(3) yes . . C9 C10 1.388(3) yes . . C10 C11 1.389(3) yes . . C11 C12 1.389(3) yes . . C13 C14 1.392(3) yes . . C13 C18 1.396(3) yes . . C14 C15 1.402(3) yes . . C15 C16 1.392(3) yes . . C16 C17 1.391(3) yes . . C17 C18 1.393(3) yes . . C18 C19 1.528(3) yes . . C19 C20 1.526(2) yes . . C19 C26 1.551(3) yes . . C19 C27 1.530(3) yes . . C20 C21 1.395(3) yes . . C20 C25 1.393(3) yes . . C21 C22 1.391(3) yes . . C22 C23 1.395(3) yes . . C23 C24 1.397(3) yes . . C24 C25 1.396(2) yes . . C28 C29 1.402(3) yes . . C28 C33 1.390(3) yes . . C29 C30 1.386(3) yes . . C30 C31 1.385(3) yes . . C31 C32 1.386(3) yes . . C32 C33 1.392(3) yes . . C34 C35 1.399(3) yes . . C34 C39 1.400(3) yes . . C35 C36 1.386(3) yes . . C36 C37 1.384(3) yes . . C37 C38 1.384(3) yes . . C38 C39 1.391(3) yes . . C40 C41 1.405(3) yes . . C40 C45 1.398(3) yes . . C41 C42 1.390(3) yes . . C42 C43 1.387(3) yes . . C43 C44 1.387(3) yes . . C44 C45 1.393(3) yes . . C46 C47 1.383(3) yes . . C46 C51 1.401(3) yes . . C47 C48 1.393(3) yes . . C48 C49 1.382(3) yes . . C49 C50 1.390(3) yes . . C50 C51 1.390(3) yes . . C52 C53 1.395(3) yes . . C52 C57 1.396(3) yes . . C53 C54 1.395(3) yes . . C54 C55 1.397(3) yes . . C55 C56 1.388(3) yes . . C56 C57 1.396(3) yes . . C57 C58 1.527(3) yes . . C58 C59 1.524(3) yes . . C58 C77 1.550(3) yes . . C58 C78 1.531(3) yes . . C59 C60 1.393(3) yes . . C59 C64 1.394(3) yes . . C60 C61 1.386(3) yes . . C61 C62 1.391(3) yes . . C62 C63 1.403(3) yes . . C63 C64 1.394(3) yes . . C65 C66 1.396(3) yes . . C65 C70 1.398(3) yes . . C66 C67 1.393(3) yes . . C67 C68 1.386(3) yes . . C68 C69 1.391(3) yes . . C69 C70 1.387(3) yes . . C71 C72 1.397(3) yes . . C71 C76 1.396(3) yes . . C72 C73 1.395(3) yes . . C73 C74 1.384(4) yes . . C74 C75 1.387(3) yes . . C75 C76 1.388(3) yes . . C2 H2 0.950 no . . C3 H3 0.950 no . . C4 H4 0.950 no . . C5 H5 0.950 no . . C6 H6 0.950 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C23 H23 0.950 no . . C26 H26A 0.980 no . . C26 H26B 0.980 no . . C26 H26C 0.980 no . . C27 H27A 0.980 no . . C27 H27B 0.980 no . . C27 H27C 0.980 no . . C29 H29 0.950 no . . C30 H30 0.950 no . . C31 H31 0.950 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C35 H35 0.950 no . . C36 H36 0.950 no . . C37 H37 0.950 no . . C38 H38 0.950 no . . C39 H39 0.950 no . . C41 H41 0.950 no . . C42 H42 0.950 no . . C43 H43 0.950 no . . C44 H44 0.950 no . . C45 H45 0.950 no . . C47 H47 0.950 no . . C48 H48 0.950 no . . C49 H49 0.950 no . . C50 H50 0.950 no . . C51 H51 0.950 no . . C54 H54 0.950 no . . C55 H55 0.950 no . . C56 H56 0.950 no . . C60 H60 0.950 no . . C61 H61 0.950 no . . C62 H62 0.950 no . . C66 H66 0.950 no . . C67 H67 0.950 no . . C68 H68 0.950 no . . C69 H69 0.950 no . . C70 H70 0.950 no . . C72 H72 0.950 no . . C73 H73 0.950 no . . C74 H74 0.950 no . . C75 H75 0.950 no . . C76 H76 0.950 no . . C77 H77A 0.980 no . . C77 H77B 0.980 no . . C77 H77C 0.980 no . . C78 H78A 0.980 no . . C78 H78B 0.980 no . . C78 H78C 0.980 no . . C79 H79 1.000 no . . C80 H80 1.000 no . . C81 H81 1.000 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 P1 Cu1 P2 108.353(16) yes . . . P1 Cu1 P3 107.044(17) yes . . . P1 Cu1 P4 114.617(16) yes . . . P2 Cu1 P3 108.989(16) yes . . . P2 Cu1 P4 107.061(16) yes . . . P3 Cu1 P4 110.661(17) yes . . . Cu1 P1 C1 119.48(6) yes . . . Cu1 P1 C7 112.82(5) yes . . . Cu1 P1 C14 115.62(6) yes . . . C1 P1 C7 101.77(8) yes . . . C1 P1 C14 101.34(7) yes . . . C7 P1 C14 103.65(8) yes . . . Cu1 P2 C24 112.79(6) yes . . . Cu1 P2 C28 122.81(6) yes . . . Cu1 P2 C34 114.57(6) yes . . . C24 P2 C28 98.70(8) yes . . . C24 P2 C34 103.16(7) yes . . . C28 P2 C34 102.04(8) yes . . . Cu1 P3 C40 116.80(6) yes . . . Cu1 P3 C46 117.13(6) yes . . . Cu1 P3 C53 116.88(6) yes . . . C40 P3 C46 101.17(8) yes . . . C40 P3 C53 104.09(8) yes . . . C46 P3 C53 97.90(8) yes . . . Cu1 P4 C63 118.98(6) yes . . . Cu1 P4 C65 114.08(6) yes . . . Cu1 P4 C71 115.69(6) yes . . . C63 P4 C65 102.01(8) yes . . . C63 P4 C71 100.53(8) yes . . . C65 P4 C71 103.25(8) yes . . . F1 P6 F2 89.91(8) yes . . . F1 P6 F3 89.47(7) yes . . . F1 P6 F4 90.52(8) yes . . . F1 P6 F5 89.05(8) yes . . . F1 P6 F6 179.04(8) yes . . . F2 P6 F3 89.00(7) yes . . . F2 P6 F4 179.29(8) yes . . . F2 P6 F5 90.61(8) yes . . . F2 P6 F6 89.41(8) yes . . . F3 P6 F4 90.44(8) yes . . . F3 P6 F5 178.47(7) yes . . . F3 P6 F6 89.85(8) yes . . . F4 P6 F5 89.97(8) yes . . . F4 P6 F6 90.16(9) yes . . . F5 P6 F6 91.62(8) yes . . . C13 O1 C25 114.33(13) yes . . . C52 O2 C64 115.21(13) yes . . . P1 C1 C2 118.55(13) yes . . . P1 C1 C6 122.85(14) yes . . . C2 C1 C6 118.58(15) yes . . . C1 C2 C3 120.90(17) yes . . . C2 C3 C4 119.8(2) yes . . . C3 C4 C5 119.96(17) yes . . . C4 C5 C6 120.35(18) yes . . . C1 C6 C5 120.31(18) yes . . . P1 C7 C8 123.48(13) yes . . . P1 C7 C12 117.54(13) yes . . . C8 C7 C12 118.96(17) yes . . . C7 C8 C9 120.07(16) yes . . . C8 C9 C10 120.51(17) yes . . . C9 C10 C11 119.80(19) yes . . . C10 C11 C12 119.93(17) yes . . . C7 C12 C11 120.72(16) yes . . . O1 C13 C14 116.31(14) yes . . . O1 C13 C18 119.58(14) yes . . . C14 C13 C18 124.10(15) yes . . . P1 C14 C13 118.74(12) yes . . . P1 C14 C15 124.11(12) yes . . . C13 C14 C15 117.12(14) yes . . . C14 C15 C16 120.24(15) yes . . . C15 C16 C17 120.76(16) yes . . . C16 C17 C18 120.77(15) yes . . . C13 C18 C17 116.98(15) yes . . . C13 C18 C19 117.93(14) yes . . . C17 C18 C19 125.08(14) yes . . . C18 C19 C20 106.54(13) yes . . . C18 C19 C26 108.46(14) yes . . . C18 C19 C27 112.29(14) yes . . . C20 C19 C26 108.17(14) yes . . . C20 C19 C27 112.18(14) yes . . . C26 C19 C27 109.05(15) yes . . . C19 C20 C21 125.58(14) yes . . . C19 C20 C25 117.63(14) yes . . . C21 C20 C25 116.77(14) yes . . . C20 C21 C22 120.74(16) yes . . . C21 C22 C23 121.00(16) yes . . . C22 C23 C24 119.82(15) yes . . . P2 C24 C23 127.66(12) yes . . . P2 C24 C25 114.91(12) yes . . . C23 C24 C25 117.40(15) yes . . . O1 C25 C20 120.02(13) yes . . . O1 C25 C24 115.78(13) yes . . . C20 C25 C24 124.20(15) yes . . . P2 C28 C29 120.72(14) yes . . . P2 C28 C33 120.31(14) yes . . . C29 C28 C33 118.89(18) yes . . . C28 C29 C30 120.21(17) yes . . . C29 C30 C31 120.41(18) yes . . . C30 C31 C32 119.8(2) yes . . . C31 C32 C33 119.99(18) yes . . . C28 C33 C32 120.64(17) yes . . . P2 C34 C35 118.42(13) yes . . . P2 C34 C39 123.04(14) yes . . . C35 C34 C39 118.49(15) yes . . . C34 C35 C36 120.77(19) yes . . . C35 C36 C37 120.2(2) yes . . . C36 C37 C38 119.82(17) yes . . . C37 C38 C39 120.45(18) yes . . . C34 C39 C38 120.27(18) yes . . . P3 C40 C41 120.22(13) yes . . . P3 C40 C45 121.26(13) yes . . . C41 C40 C45 118.41(15) yes . . . C40 C41 C42 120.49(17) yes . . . C41 C42 C43 120.34(18) yes . . . C42 C43 C44 119.86(16) yes . . . C43 C44 C45 120.07(17) yes . . . C40 C45 C44 120.79(17) yes . . . P3 C46 C47 120.23(15) yes . . . P3 C46 C51 120.47(13) yes . . . C47 C46 C51 119.29(17) yes . . . C46 C47 C48 120.57(19) yes . . . C47 C48 C49 119.87(18) yes . . . C48 C49 C50 120.26(19) yes . . . C49 C50 C51 119.8(2) yes . . . C46 C51 C50 120.18(17) yes . . . O2 C52 C53 115.54(14) yes . . . O2 C52 C57 120.16(14) yes . . . C53 C52 C57 124.30(16) yes . . . P3 C53 C52 115.22(13) yes . . . P3 C53 C54 127.58(12) yes . . . C52 C53 C54 117.18(15) yes . . . C53 C54 C55 120.07(16) yes . . . C54 C55 C56 120.95(17) yes . . . C55 C56 C57 120.79(16) yes . . . C52 C57 C56 116.61(15) yes . . . C52 C57 C58 117.91(15) yes . . . C56 C57 C58 125.44(15) yes . . . C57 C58 C59 107.08(14) yes . . . C57 C58 C77 108.14(16) yes . . . C57 C58 C78 111.95(16) yes . . . C59 C58 C77 108.15(16) yes . . . C59 C58 C78 112.05(17) yes . . . C77 C58 C78 109.32(16) yes . . . C58 C59 C60 124.63(15) yes . . . C58 C59 C64 118.43(16) yes . . . C60 C59 C64 116.86(17) yes . . . C59 C60 C61 120.96(16) yes . . . C60 C61 C62 120.83(18) yes . . . C61 C62 C63 120.11(18) yes . . . P4 C63 C62 123.17(14) yes . . . P4 C63 C64 119.69(12) yes . . . C62 C63 C64 117.13(15) yes . . . O2 C64 C59 119.77(16) yes . . . O2 C64 C63 116.16(14) yes . . . C59 C64 C63 124.06(16) yes . . . P4 C65 C66 122.95(13) yes . . . P4 C65 C70 118.08(13) yes . . . C66 C65 C70 118.87(16) yes . . . C65 C66 C67 120.13(16) yes . . . C66 C67 C68 120.45(18) yes . . . C67 C68 C69 119.85(17) yes . . . C68 C69 C70 119.83(16) yes . . . C65 C70 C69 120.85(17) yes . . . P4 C71 C72 124.11(14) yes . . . P4 C71 C76 117.18(13) yes . . . C72 C71 C76 118.70(18) yes . . . C71 C72 C73 120.17(19) yes . . . C72 C73 C74 120.46(19) yes . . . C73 C74 C75 119.7(2) yes . . . C74 C75 C76 120.10(19) yes . . . C71 C76 C75 120.82(17) yes . . . Cl1 C79 Cl2 110.56(12) yes . . . Cl1 C79 Cl3 109.99(11) yes . . . Cl2 C79 Cl3 109.81(12) yes . . . Cl4 C80 Cl5 110.39(10) yes . . . Cl4 C80 Cl6 110.04(13) yes . . . Cl5 C80 Cl6 110.80(12) yes . . . Cl7 C81 Cl8 110.48(13) yes . . . Cl7 C81 Cl9 110.98(12) yes . . . Cl8 C81 Cl9 110.92(15) yes . . . C1 C2 H2 119.546 no . . . C3 C2 H2 119.552 no . . . C2 C3 H3 120.074 no . . . C4 C3 H3 120.078 no . . . C3 C4 H4 120.024 no . . . C5 C4 H4 120.014 no . . . C4 C5 H5 119.821 no . . . C6 C5 H5 119.828 no . . . C1 C6 H6 119.844 no . . . C5 C6 H6 119.843 no . . . C7 C8 H8 119.963 no . . . C9 C8 H8 119.970 no . . . C8 C9 H9 119.743 no . . . C10 C9 H9 119.750 no . . . C9 C10 H10 120.106 no . . . C11 C10 H10 120.099 no . . . C10 C11 H11 120.027 no . . . C12 C11 H11 120.043 no . . . C7 C12 H12 119.638 no . . . C11 C12 H12 119.641 no . . . C14 C15 H15 119.885 no . . . C16 C15 H15 119.874 no . . . C15 C16 H16 119.620 no . . . C17 C16 H16 119.619 no . . . C16 C17 H17 119.611 no . . . C18 C17 H17 119.621 no . . . C20 C21 H21 119.631 no . . . C22 C21 H21 119.629 no . . . C21 C22 H22 119.497 no . . . C23 C22 H22 119.498 no . . . C22 C23 H23 120.095 no . . . C24 C23 H23 120.087 no . . . C19 C26 H26A 109.479 no . . . C19 C26 H26B 109.472 no . . . C19 C26 H26C 109.474 no . . . H26A C26 H26B 109.467 no . . . H26A C26 H26C 109.474 no . . . H26B C26 H26C 109.461 no . . . C19 C27 H27A 109.477 no . . . C19 C27 H27B 109.477 no . . . C19 C27 H27C 109.468 no . . . H27A C27 H27B 109.469 no . . . H27A C27 H27C 109.461 no . . . H27B C27 H27C 109.474 no . . . C28 C29 H29 119.897 no . . . C30 C29 H29 119.890 no . . . C29 C30 H30 119.794 no . . . C31 C30 H30 119.792 no . . . C30 C31 H31 120.084 no . . . C32 C31 H31 120.079 no . . . C31 C32 H32 119.998 no . . . C33 C32 H32 120.010 no . . . C28 C33 H33 119.676 no . . . C32 C33 H33 119.682 no . . . C34 C35 H35 119.605 no . . . C36 C35 H35 119.626 no . . . C35 C36 H36 119.918 no . . . C37 C36 H36 119.906 no . . . C36 C37 H37 120.096 no . . . C38 C37 H37 120.084 no . . . C37 C38 H38 119.770 no . . . C39 C38 H38 119.784 no . . . C34 C39 H39 119.862 no . . . C38 C39 H39 119.872 no . . . C40 C41 H41 119.755 no . . . C42 C41 H41 119.756 no . . . C41 C42 H42 119.828 no . . . C43 C42 H42 119.828 no . . . C42 C43 H43 120.071 no . . . C44 C43 H43 120.073 no . . . C43 C44 H44 119.968 no . . . C45 C44 H44 119.964 no . . . C40 C45 H45 119.603 no . . . C44 C45 H45 119.604 no . . . C46 C47 H47 119.711 no . . . C48 C47 H47 119.717 no . . . C47 C48 H48 120.064 no . . . C49 C48 H48 120.066 no . . . C48 C49 H49 119.862 no . . . C50 C49 H49 119.880 no . . . C49 C50 H50 120.095 no . . . C51 C50 H50 120.091 no . . . C46 C51 H51 119.905 no . . . C50 C51 H51 119.912 no . . . C53 C54 H54 119.956 no . . . C55 C54 H54 119.971 no . . . C54 C55 H55 119.517 no . . . C56 C55 H55 119.538 no . . . C55 C56 H56 119.600 no . . . C57 C56 H56 119.607 no . . . C59 C60 H60 119.518 no . . . C61 C60 H60 119.526 no . . . C60 C61 H61 119.589 no . . . C62 C61 H61 119.584 no . . . C61 C62 H62 119.943 no . . . C63 C62 H62 119.944 no . . . C65 C66 H66 119.930 no . . . C67 C66 H66 119.936 no . . . C66 C67 H67 119.773 no . . . C68 C67 H67 119.776 no . . . C67 C68 H68 120.083 no . . . C69 C68 H68 120.063 no . . . C68 C69 H69 120.088 no . . . C70 C69 H69 120.078 no . . . C65 C70 H70 119.574 no . . . C69 C70 H70 119.574 no . . . C71 C72 H72 119.920 no . . . C73 C72 H72 119.913 no . . . C72 C73 H73 119.768 no . . . C74 C73 H73 119.770 no . . . C73 C74 H74 120.133 no . . . C75 C74 H74 120.140 no . . . C74 C75 H75 119.947 no . . . C76 C75 H75 119.955 no . . . C71 C76 H76 119.598 no . . . C75 C76 H76 119.586 no . . . C58 C77 H77A 109.468 no . . . C58 C77 H77B 109.471 no . . . C58 C77 H77C 109.477 no . . . H77A C77 H77B 109.465 no . . . H77A C77 H77C 109.467 no . . . H77B C77 H77C 109.479 no . . . C58 C78 H78A 109.474 no . . . C58 C78 H78B 109.466 no . . . C58 C78 H78C 109.465 no . . . H78A C78 H78B 109.472 no . . . H78A C78 H78C 109.474 no . . . H78B C78 H78C 109.476 no . . . Cl1 C79 H79 108.817 no . . . Cl2 C79 H79 108.817 no . . . Cl3 C79 H79 108.819 no . . . Cl4 C80 H80 108.523 no . . . Cl5 C80 H80 108.513 no . . . Cl6 C80 H80 108.517 no . . . Cl7 C81 H81 108.113 no . . . Cl8 C81 H81 108.115 no . . . Cl9 C81 H81 108.112 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 P1 Cu1 P2 C24 74.87(3) no . . . . P1 Cu1 P2 C28 -42.92(3) no . . . . P1 Cu1 P2 C34 -167.50(3) no . . . . P2 Cu1 P1 C1 172.88(3) no . . . . P2 Cu1 P1 C7 53.40(3) no . . . . P2 Cu1 P1 C14 -65.67(3) no . . . . P1 Cu1 P3 C40 -44.41(3) no . . . . P1 Cu1 P3 C46 75.77(3) no . . . . P1 Cu1 P3 C53 -168.583(19) no . . . . P3 Cu1 P1 C1 -69.71(3) no . . . . P3 Cu1 P1 C7 170.803(18) no . . . . P3 Cu1 P1 C14 51.74(3) no . . . . P1 Cu1 P4 C63 -176.53(3) no . . . . P1 Cu1 P4 C65 -56.00(3) no . . . . P1 Cu1 P4 C71 63.58(3) no . . . . P4 Cu1 P1 C1 53.41(3) no . . . . P4 Cu1 P1 C7 -66.08(3) no . . . . P4 Cu1 P1 C14 174.86(2) no . . . . P2 Cu1 P3 C40 72.58(3) no . . . . P2 Cu1 P3 C46 -167.246(19) no . . . . P2 Cu1 P3 C53 -51.60(3) no . . . . P3 Cu1 P2 C24 -41.28(3) no . . . . P3 Cu1 P2 C28 -159.07(3) no . . . . P3 Cu1 P2 C34 76.35(3) no . . . . P2 Cu1 P4 C63 63.28(3) no . . . . P2 Cu1 P4 C65 -176.19(2) no . . . . P2 Cu1 P4 C71 -56.62(3) no . . . . P4 Cu1 P2 C24 -161.011(19) no . . . . P4 Cu1 P2 C28 81.20(3) no . . . . P4 Cu1 P2 C34 -43.38(3) no . . . . P3 Cu1 P4 C63 -55.38(3) no . . . . P3 Cu1 P4 C65 65.16(3) no . . . . P3 Cu1 P4 C71 -175.268(18) no . . . . P4 Cu1 P3 C40 -169.944(18) no . . . . P4 Cu1 P3 C46 -49.77(3) no . . . . P4 Cu1 P3 C53 65.88(3) no . . . . Cu1 P1 C1 C2 58.52(12) no . . . . Cu1 P1 C1 C6 -119.98(10) no . . . . Cu1 P1 C7 C8 -124.21(10) no . . . . Cu1 P1 C7 C12 57.25(11) no . . . . Cu1 P1 C14 C13 45.95(14) no . . . . Cu1 P1 C14 C15 -132.03(11) no . . . . C1 P1 C7 C8 106.51(12) no . . . . C1 P1 C7 C12 -72.03(11) no . . . . C7 P1 C1 C2 -176.52(10) no . . . . C7 P1 C1 C6 4.97(13) no . . . . C1 P1 C14 C13 176.72(12) no . . . . C1 P1 C14 C15 -1.26(15) no . . . . C14 P1 C1 C2 -69.80(12) no . . . . C14 P1 C1 C6 111.70(12) no . . . . C7 P1 C14 C13 -78.04(13) no . . . . C7 P1 C14 C15 103.98(14) no . . . . C14 P1 C7 C8 1.60(13) no . . . . C14 P1 C7 C12 -176.94(10) no . . . . Cu1 P2 C24 C23 122.12(13) no . . . . Cu1 P2 C24 C25 -59.98(13) no . . . . Cu1 P2 C28 C29 158.18(8) no . . . . Cu1 P2 C28 C33 -25.01(13) no . . . . Cu1 P2 C34 C35 -57.79(12) no . . . . Cu1 P2 C34 C39 119.38(10) no . . . . C24 P2 C28 C29 33.78(12) no . . . . C24 P2 C28 C33 -149.41(11) no . . . . C28 P2 C24 C23 -106.66(15) no . . . . C28 P2 C24 C25 71.24(12) no . . . . C24 P2 C34 C35 65.19(12) no . . . . C24 P2 C34 C39 -117.64(12) no . . . . C34 P2 C24 C23 -2.04(17) no . . . . C34 P2 C24 C25 175.86(11) no . . . . C28 P2 C34 C35 167.24(10) no . . . . C28 P2 C34 C39 -15.59(13) no . . . . C34 P2 C28 C29 -71.77(12) no . . . . C34 P2 C28 C33 105.03(11) no . . . . Cu1 P3 C40 C41 102.81(12) no . . . . Cu1 P3 C40 C45 -73.26(13) no . . . . Cu1 P3 C46 C47 -7.07(13) no . . . . Cu1 P3 C46 C51 174.11(8) no . . . . Cu1 P3 C53 C52 -55.51(13) no . . . . Cu1 P3 C53 C54 126.45(13) no . . . . C40 P3 C46 C47 121.06(11) no . . . . C40 P3 C46 C51 -57.76(12) no . . . . C46 P3 C40 C41 -25.54(14) no . . . . C46 P3 C40 C45 158.39(12) no . . . . C40 P3 C53 C52 174.07(12) no . . . . C40 P3 C53 C54 -3.96(17) no . . . . C53 P3 C40 C41 -126.72(13) no . . . . C53 P3 C40 C45 57.21(15) no . . . . C46 P3 C53 C52 70.40(13) no . . . . C46 P3 C53 C54 -107.64(15) no . . . . C53 P3 C46 C47 -132.80(11) no . . . . C53 P3 C46 C51 48.37(12) no . . . . Cu1 P4 C63 C62 -141.12(10) no . . . . Cu1 P4 C63 C64 40.18(14) no . . . . Cu1 P4 C65 C66 -121.75(11) no . . . . Cu1 P4 C65 C70 54.70(13) no . . . . Cu1 P4 C71 C72 -116.18(10) no . . . . Cu1 P4 C71 C76 62.57(11) no . . . . C63 P4 C65 C66 7.87(15) no . . . . C63 P4 C65 C70 -175.69(12) no . . . . C65 P4 C63 C62 92.40(14) no . . . . C65 P4 C63 C64 -86.30(13) no . . . . C63 P4 C71 C72 114.30(12) no . . . . C63 P4 C71 C76 -66.95(11) no . . . . C71 P4 C63 C62 -13.74(14) no . . . . C71 P4 C63 C64 167.56(12) no . . . . C65 P4 C71 C72 9.15(13) no . . . . C65 P4 C71 C76 -172.09(10) no . . . . C71 P4 C65 C66 111.88(13) no . . . . C71 P4 C65 C70 -71.67(13) no . . . . C13 O1 C25 C20 -36.3(2) no . . . . C13 O1 C25 C24 143.73(14) no . . . . C25 O1 C13 C14 -143.21(14) no . . . . C25 O1 C13 C18 37.4(2) no . . . . C52 O2 C64 C59 35.9(2) no . . . . C52 O2 C64 C63 -145.24(14) no . . . . C64 O2 C52 C53 146.75(14) no . . . . C64 O2 C52 C57 -33.5(2) no . . . . P1 C1 C2 C3 -176.74(10) no . . . . P1 C1 C6 C5 176.61(10) no . . . . C2 C1 C6 C5 -1.9(3) no . . . . C6 C1 C2 C3 1.8(3) no . . . . C1 C2 C3 C4 -0.2(3) no . . . . C2 C3 C4 C5 -1.4(3) no . . . . C3 C4 C5 C6 1.4(3) no . . . . C4 C5 C6 C1 0.3(3) no . . . . P1 C7 C8 C9 -178.24(10) no . . . . P1 C7 C12 C11 177.41(10) no . . . . C8 C7 C12 C11 -1.2(3) no . . . . C12 C7 C8 C9 0.3(3) no . . . . C7 C8 C9 C10 0.8(3) no . . . . C8 C9 C10 C11 -1.0(3) no . . . . C9 C10 C11 C12 0.1(3) no . . . . C10 C11 C12 C7 1.0(3) no . . . . O1 C13 C14 P1 3.1(3) no . . . . O1 C13 C14 C15 -178.75(13) no . . . . O1 C13 C18 C17 -179.66(14) no . . . . O1 C13 C18 C19 1.7(3) no . . . . C14 C13 C18 C17 1.0(3) no . . . . C14 C13 C18 C19 -177.67(15) no . . . . C18 C13 C14 P1 -177.52(15) no . . . . C18 C13 C14 C15 0.6(3) no . . . . P1 C14 C15 C16 176.41(11) no . . . . C13 C14 C15 C16 -1.6(3) no . . . . C14 C15 C16 C17 1.0(3) no . . . . C15 C16 C17 C18 0.7(3) no . . . . C16 C17 C18 C13 -1.7(3) no . . . . C16 C17 C18 C19 176.93(16) no . . . . C13 C18 C19 C20 -37.8(2) no . . . . C13 C18 C19 C26 78.40(17) no . . . . C13 C18 C19 C27 -161.02(14) no . . . . C17 C18 C19 C20 143.60(16) no . . . . C17 C18 C19 C26 -100.17(19) no . . . . C17 C18 C19 C27 20.4(3) no . . . . C18 C19 C20 C21 -142.46(16) no . . . . C18 C19 C20 C25 39.0(2) no . . . . C26 C19 C20 C21 101.11(18) no . . . . C26 C19 C20 C25 -77.47(18) no . . . . C27 C19 C20 C21 -19.2(3) no . . . . C27 C19 C20 C25 162.22(14) no . . . . C19 C20 C21 C22 -177.24(15) no . . . . C19 C20 C25 O1 -4.0(3) no . . . . C19 C20 C25 C24 175.99(15) no . . . . C21 C20 C25 O1 177.28(15) no . . . . C21 C20 C25 C24 -2.7(3) no . . . . C25 C20 C21 C22 1.3(3) no . . . . C20 C21 C22 C23 1.1(3) no . . . . C21 C22 C23 C24 -2.3(3) no . . . . C22 C23 C24 P2 178.88(15) no . . . . C22 C23 C24 C25 1.0(3) no . . . . P2 C24 C25 O1 3.4(2) no . . . . P2 C24 C25 C20 -176.59(12) no . . . . C23 C24 C25 O1 -178.45(15) no . . . . C23 C24 C25 C20 1.5(3) no . . . . P2 C28 C29 C30 175.85(10) no . . . . P2 C28 C33 C32 -175.74(10) no . . . . C29 C28 C33 C32 1.1(3) no . . . . C33 C28 C29 C30 -1.0(3) no . . . . C28 C29 C30 C31 0.1(3) no . . . . C29 C30 C31 C32 0.6(3) no . . . . C30 C31 C32 C33 -0.5(3) no . . . . C31 C32 C33 C28 -0.4(3) no . . . . P2 C34 C35 C36 179.23(11) no . . . . P2 C34 C39 C38 -178.45(10) no . . . . C35 C34 C39 C38 -1.3(3) no . . . . C39 C34 C35 C36 1.9(3) no . . . . C34 C35 C36 C37 -0.9(3) no . . . . C35 C36 C37 C38 -0.9(3) no . . . . C36 C37 C38 C39 1.5(3) no . . . . C37 C38 C39 C34 -0.4(3) no . . . . P3 C40 C41 C42 -177.04(12) no . . . . P3 C40 C45 C44 178.41(11) no . . . . C41 C40 C45 C44 2.3(3) no . . . . C45 C40 C41 C42 -0.9(3) no . . . . C40 C41 C42 C43 -0.8(3) no . . . . C41 C42 C43 C44 1.1(3) no . . . . C42 C43 C44 C45 0.3(3) no . . . . C43 C44 C45 C40 -2.0(3) no . . . . P3 C46 C47 C48 -177.56(10) no . . . . P3 C46 C51 C50 177.77(10) no . . . . C47 C46 C51 C50 -1.1(3) no . . . . C51 C46 C47 C48 1.3(3) no . . . . C46 C47 C48 C49 -0.5(3) no . . . . C47 C48 C49 C50 -0.6(3) no . . . . C48 C49 C50 C51 0.8(3) no . . . . C49 C50 C51 C46 0.0(3) no . . . . O2 C52 C53 P3 3.5(2) no . . . . O2 C52 C53 C54 -178.26(14) no . . . . O2 C52 C57 C56 176.97(14) no . . . . O2 C52 C57 C58 -5.3(3) no . . . . C53 C52 C57 C56 -3.3(3) no . . . . C53 C52 C57 C58 174.43(16) no . . . . C57 C52 C53 P3 -176.27(15) no . . . . C57 C52 C53 C54 2.0(3) no . . . . P3 C53 C54 C55 178.95(12) no . . . . C52 C53 C54 C55 0.9(3) no . . . . C53 C54 C55 C56 -2.4(3) no . . . . C54 C55 C56 C57 1.1(3) no . . . . C55 C56 C57 C52 1.7(3) no . . . . C55 C56 C57 C58 -175.84(17) no . . . . C52 C57 C58 C59 37.8(3) no . . . . C52 C57 C58 C77 -78.6(2) no . . . . C52 C57 C58 C78 160.94(15) no . . . . C56 C57 C58 C59 -144.76(18) no . . . . C56 C57 C58 C77 98.9(2) no . . . . C56 C57 C58 C78 -21.6(3) no . . . . C57 C58 C59 C60 147.78(15) no . . . . C57 C58 C59 C64 -35.5(2) no . . . . C77 C58 C59 C60 -95.89(19) no . . . . C77 C58 C59 C64 80.81(18) no . . . . C78 C58 C59 C60 24.7(3) no . . . . C78 C58 C59 C64 -158.63(15) no . . . . C58 C59 C60 C61 175.71(16) no . . . . C58 C59 C64 O2 0.7(3) no . . . . C58 C59 C64 C63 -178.02(14) no . . . . C60 C59 C64 O2 177.67(15) no . . . . C60 C59 C64 C63 -1.1(3) no . . . . C64 C59 C60 C61 -1.0(3) no . . . . C59 C60 C61 C62 1.5(3) no . . . . C60 C61 C62 C63 0.1(3) no . . . . C61 C62 C63 P4 179.22(15) no . . . . C61 C62 C63 C64 -2.1(3) no . . . . P4 C63 C64 O2 2.6(2) no . . . . P4 C63 C64 C59 -178.62(11) no . . . . C62 C63 C64 O2 -176.18(14) no . . . . C62 C63 C64 C59 2.6(3) no . . . . P4 C65 C66 C67 176.24(11) no . . . . P4 C65 C70 C69 -176.88(11) no . . . . C66 C65 C70 C69 -0.3(3) no . . . . C70 C65 C66 C67 -0.2(3) no . . . . C65 C66 C67 C68 0.3(3) no . . . . C66 C67 C68 C69 0.0(3) no . . . . C67 C68 C69 C70 -0.5(3) no . . . . C68 C69 C70 C65 0.6(3) no . . . . P4 C71 C72 C73 176.80(10) no . . . . P4 C71 C76 C75 -177.28(10) no . . . . C72 C71 C76 C75 1.5(3) no . . . . C76 C71 C72 C73 -1.9(3) no . . . . C71 C72 C73 C74 0.9(3) no . . . . C72 C73 C74 C75 0.6(3) no . . . . C73 C74 C75 C76 -1.0(3) no . . . . C74 C75 C76 C71 -0.1(3) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cu1 O1 3.3090(12) no . . Cu1 O2 3.3289(13) no . . P1 O1 2.9148(12) no . . P2 O1 2.8032(11) no . . P3 O2 2.8072(12) no . . P4 O2 2.9355(14) no . . O1 C7 3.367(2) no . . O1 C8 3.400(2) no . . O1 C19 2.8007(19) no . . O1 C26 3.215(3) no . . O1 C28 3.098(2) no . . O2 C46 3.073(2) no . . O2 C47 3.463(2) no . . O2 C58 2.812(2) no . . O2 C65 3.542(2) no . . O2 C66 3.563(2) no . . O2 C77 3.261(3) no . . C1 C4 2.803(3) no . . C1 C12 3.393(3) no . . C1 C15 3.052(3) no . . C1 C70 3.496(3) no . . C2 C5 2.774(3) no . . C2 C14 3.382(3) no . . C2 C15 3.253(3) no . . C2 C47 3.195(3) no . . C3 C6 2.784(3) no . . C6 C7 3.035(3) no . . C6 C12 3.219(3) no . . C7 C10 2.797(3) no . . C7 C13 3.516(3) no . . C7 C33 3.411(3) no . . C8 C11 2.786(3) no . . C8 C13 3.431(3) no . . C8 C14 3.092(3) no . . C9 C12 2.772(3) no . . C10 C32 3.545(3) no . . C11 C33 3.550(3) no . . C12 C33 3.310(3) no . . C13 C16 2.739(3) no . . C13 C20 2.767(3) no . . C13 C24 3.513(2) no . . C13 C26 3.178(3) no . . C14 C17 2.810(3) no . . C14 C25 3.512(3) no . . C15 C18 2.816(3) no . . C17 C26 3.465(3) no . . C17 C27 2.957(3) no . . C18 C25 2.767(3) no . . C20 C23 2.823(3) no . . C20 C44 3.405(3) no . . C20 C45 3.412(3) no . . C21 C24 2.807(3) no . . C21 C26 3.473(3) no . . C21 C27 2.960(3) no . . C21 C44 3.526(3) no . . C22 C25 2.734(3) no . . C23 C34 3.176(3) no . . C23 C35 3.289(3) no . . C24 C29 3.015(3) no . . C24 C35 3.369(3) no . . C24 C45 3.512(3) no . . C25 C26 3.156(3) no . . C25 C28 3.268(3) no . . C25 C29 3.451(3) no . . C25 C45 3.293(3) no . . C28 C31 2.793(3) no . . C28 C39 3.066(3) no . . C29 C32 2.777(3) no . . C29 C34 3.449(3) no . . C29 C39 3.437(3) no . . C30 C33 2.771(3) no . . C33 C75 3.450(3) no . . C33 C76 3.224(3) no . . C34 C37 2.798(3) no . . C35 C38 2.769(3) no . . C35 C52 3.357(3) no . . C35 C53 3.534(3) no . . C36 C39 2.777(3) no . . C40 C43 2.804(3) no . . C40 C51 3.281(3) no . . C40 C54 3.207(3) no . . C41 C44 2.780(3) no . . C41 C46 3.024(3) no . . C41 C51 3.235(3) no . . C42 C45 2.776(3) no . . C45 C53 3.365(3) no . . C45 C54 3.228(3) no . . C46 C49 2.785(3) no . . C46 C52 3.249(3) no . . C47 C50 2.776(3) no . . C47 C65 3.395(3) no . . C47 C66 3.597(3) no . . C47 C70 3.500(3) no . . C48 C51 2.777(3) no . . C51 C53 3.109(3) no . . C52 C55 2.733(3) no . . C52 C59 2.777(3) no . . C52 C63 3.526(3) no . . C52 C77 3.172(3) no . . C53 C56 2.810(3) no . . C53 C64 3.529(3) no . . C54 C57 2.821(3) no . . C56 C77 3.454(3) no . . C56 C78 2.961(3) no . . C57 C64 2.770(3) no . . C59 C62 2.816(3) no . . C60 C63 2.806(3) no . . C60 C77 3.416(4) no . . C60 C78 2.955(3) no . . C61 C64 2.737(3) no . . C62 C71 3.024(3) no . . C62 C76 3.249(3) no . . C63 C66 3.041(3) no . . C63 C76 3.306(3) no . . C64 C65 3.581(3) no . . C64 C66 3.475(3) no . . C64 C77 3.199(3) no . . C65 C68 2.796(3) no . . C65 C72 3.110(3) no . . C66 C69 2.784(3) no . . C67 C70 2.771(3) no . . C70 C71 3.432(3) no . . C70 C72 3.278(3) no . . C71 C74 2.799(3) no . . C72 C75 2.779(3) no . . C73 C76 2.769(3) no . . Cl2 Cl5 3.5224(9) no . 1_645 Cl2 Cl5 3.5898(9) no . 2_566 Cl3 Cl3 3.4246(10) no . 2_556 Cl4 C68 3.352(2) no . . Cl4 C69 3.3834(19) no . . Cl5 Cl2 3.5224(9) no . 1_465 Cl5 Cl2 3.5898(9) no . 2_566 Cl5 F1 3.4589(16) no . 1_565 Cl5 C31 3.598(2) no . 1_455 Cl6 Cl8 3.4287(13) no . 1_465 Cl7 C56 3.5802(19) no . 2_665 Cl8 Cl6 3.4287(13) no . 1_645 Cl8 C61 3.547(3) no . 1_545 Cl9 C49 3.3484(19) no . 2_565 F1 Cl5 3.4589(16) no . 1_545 F1 C73 3.490(3) no . 1_545 F1 C79 3.237(3) no . 2_556 F1 C80 3.168(3) no . 1_545 F2 C3 3.391(3) no . . F2 C9 3.210(3) no . 2_566 F2 C10 3.355(3) no . 2_566 F2 C21 3.407(2) no . 1_455 F2 C27 3.565(3) no . 1_455 F3 C21 3.360(3) no . 1_455 F3 C78 3.500(3) no . 2_565 F3 C80 3.216(3) no . 1_545 F4 C73 3.258(3) no . 1_545 F4 C77 3.318(3) no . 2_565 F4 C78 3.468(3) no . 2_565 F5 C10 3.363(3) no . 2_566 F5 C42 3.379(3) no . . F5 C73 3.453(3) no . 1_545 F6 C2 3.540(3) no . . F6 C3 3.337(3) no . . F6 C41 3.473(3) no . . C2 F6 3.540(3) no . . C3 F2 3.391(3) no . . C3 F6 3.337(3) no . . C9 F2 3.210(3) no . 2_566 C10 F2 3.355(3) no . 2_566 C10 F5 3.363(3) no . 2_566 C21 F2 3.407(2) no . 1_655 C21 F3 3.360(3) no . 1_655 C27 F2 3.565(3) no . 1_655 C31 Cl5 3.598(2) no . 1_655 C39 C68 3.585(3) no . 1_655 C41 F6 3.473(3) no . . C42 F5 3.379(3) no . . C43 C81 3.524(3) no . . C44 C81 3.513(4) no . . C49 Cl9 3.3484(19) no . 2_565 C56 Cl7 3.5802(19) no . 2_665 C61 Cl8 3.547(3) no . 1_565 C68 Cl4 3.352(2) no . . C68 C39 3.585(3) no . 1_455 C69 Cl4 3.3834(19) no . . C73 F1 3.490(3) no . 1_565 C73 F4 3.258(3) no . 1_565 C73 F5 3.453(3) no . 1_565 C77 F4 3.318(3) no . 2_565 C78 F3 3.500(3) no . 2_565 C78 F4 3.468(3) no . 2_565 C79 F1 3.237(3) no . 2_556 C80 F1 3.168(3) no . 1_565 C80 F3 3.216(3) no . 1_565 C81 C43 3.524(3) no . . C81 C44 3.513(4) no . . Cu1 H12 3.5233 no . . Cu1 H33 3.4475 no . . Cu1 H47 3.1558 no . . Cu1 H70 3.5748 no . . P1 H2 2.8557 no . . P1 H6 2.9604 no . . P1 H8 2.9609 no . . P1 H12 2.8281 no . . P1 H15 2.9888 no . . P1 H70 3.3571 no . . P2 H23 3.0580 no . . P2 H29 2.9114 no . . P2 H33 2.8870 no . . P2 H35 2.8505 no . . P2 H39 2.9590 no . . P2 H76 3.2751 no . . P3 H2 3.5425 no . . P3 H35 3.5032 no . . P3 H41 2.9002 no . . P3 H45 2.9136 no . . P3 H47 2.8787 no . . P3 H51 2.9039 no . . P3 H54 3.0565 no . . P4 H12 3.4227 no . . P4 H47 3.3413 no . . P4 H62 2.9672 no . . P4 H66 2.9528 no . . P4 H70 2.8397 no . . P4 H72 2.9834 no . . P4 H76 2.8222 no . . O1 H8 3.0135 no . . O1 H26C 2.6748 no . . O2 H35 3.2376 no . . O2 H47 3.4466 no . . O2 H66 3.1553 no . . O2 H77B 2.7347 no . . C1 H3 3.2832 no . . C1 H5 3.2815 no . . C1 H12 3.2727 no . . C1 H15 2.5795 no . . C1 H47 3.3412 no . . C1 H70 2.8170 no . . C2 H4 3.2663 no . . C2 H6 3.2661 no . . C2 H15 2.6563 no . . C2 H41 3.4965 no . . C2 H47 2.7682 no . . C2 H70 3.3619 no . . C3 H5 3.2582 no . . C3 H15 3.4742 no . . C3 H47 3.3926 no . . C3 H48 3.4257 no . . C3 H69 3.4040 no . . C4 H2 3.2629 no . . C4 H6 3.2668 no . . C4 H69 3.0027 no . . C5 H3 3.2592 no . . C5 H69 3.0677 no . . C5 H70 3.4709 no . . C6 H2 3.2649 no . . C6 H4 3.2693 no . . C6 H12 3.1642 no . . C6 H15 3.3300 no . . C6 H69 3.4995 no . . C6 H70 2.8992 no . . C7 H6 2.5494 no . . C7 H9 3.2719 no . . C7 H11 3.2801 no . . C7 H33 2.8894 no . . C8 H6 3.2943 no . . C8 H10 3.2718 no . . C8 H12 3.2662 no . . C8 H33 3.5020 no . . C9 H11 3.2605 no . . C9 H32 3.5679 no . . C10 H8 3.2701 no . . C10 H12 3.2606 no . . C10 H32 3.0277 no . . C10 H33 3.5777 no . . C11 H6 3.3067 no . . C11 H9 3.2589 no . . C11 H32 3.0885 no . . C11 H33 2.9749 no . . C12 H6 2.5696 no . . C12 H8 3.2689 no . . C12 H10 3.2633 no . . C12 H33 2.5602 no . . C12 H70 3.2876 no . . C13 H8 2.7937 no . . C13 H15 3.2492 no . . C13 H17 3.2424 no . . C13 H26B 3.5384 no . . C13 H26C 2.8901 no . . C14 H2 3.2076 no . . C14 H8 2.6155 no . . C14 H16 3.2779 no . . C15 H2 3.1315 no . . C15 H8 3.3257 no . . C15 H17 3.2719 no . . C17 H15 3.2733 no . . C17 H26B 3.3045 no . . C17 H27A 2.7682 no . . C17 H27C 2.9773 no . . C18 H16 3.2732 no . . C18 H26A 3.3476 no . . C18 H26B 2.7010 no . . C18 H26C 2.6626 no . . C18 H27A 2.7388 no . . C18 H27B 3.3765 no . . C18 H27C 2.7315 no . . C19 H17 2.7744 no . . C19 H21 2.7841 no . . C19 H44 3.5705 no . . C20 H22 3.2736 no . . C20 H26A 2.6924 no . . C20 H26B 3.3427 no . . C20 H26C 2.6580 no . . C20 H27A 3.3739 no . . C20 H27B 2.7289 no . . C20 H27C 2.7354 no . . C20 H44 3.1319 no . . C20 H45 3.1154 no . . C21 H23 3.2798 no . . C21 H26A 3.3131 no . . C21 H27B 2.7653 no . . C21 H27C 2.9844 no . . C21 H44 2.9522 no . . C21 H45 3.1533 no . . C22 H44 3.5627 no . . C22 H45 3.0270 no . . C23 H21 3.2775 no . . C23 H29 2.9403 no . . C23 H35 3.0992 no . . C23 H45 2.8740 no . . C24 H22 3.2709 no . . C24 H29 2.5983 no . . C24 H35 3.1719 no . . C24 H45 2.7954 no . . C25 H21 3.2384 no . . C25 H23 3.2524 no . . C25 H26A 3.5117 no . . C25 H26C 2.8648 no . . C25 H29 3.1500 no . . C25 H45 2.8778 no . . C26 H27A 2.6871 no . . C26 H27B 2.6910 no . . C26 H27C 3.3605 no . . C27 H17 2.6313 no . . C27 H21 2.6374 no . . C27 H26A 2.6939 no . . C27 H26B 2.6942 no . . C27 H26C 3.3566 no . . C27 H44 3.3449 no . . C28 H30 3.2738 no . . C28 H32 3.2722 no . . C28 H39 2.6022 no . . C28 H76 3.3477 no . . C29 H31 3.2620 no . . C29 H33 3.2639 no . . C29 H39 2.9268 no . . C30 H32 3.2564 no . . C31 H29 3.2607 no . . C31 H33 3.2608 no . . C32 H30 3.2551 no . . C32 H75 3.4688 no . . C33 H12 3.5956 no . . C33 H29 3.2634 no . . C33 H31 3.2641 no . . C33 H39 3.0969 no . . C33 H75 3.4218 no . . C33 H76 3.0275 no . . C34 H23 2.7515 no . . C34 H29 3.3688 no . . C34 H36 3.2774 no . . C34 H38 3.2766 no . . C34 H76 3.0129 no . . C35 H23 2.6649 no . . C35 H37 3.2593 no . . C35 H39 3.2673 no . . C36 H23 3.4841 no . . C36 H38 3.2516 no . . C36 H78B 3.4987 no . . C37 H35 3.2560 no . . C37 H39 3.2635 no . . C38 H36 3.2526 no . . C38 H76 3.5790 no . . C39 H29 3.5003 no . . C39 H35 3.2655 no . . C39 H37 3.2656 no . . C39 H76 2.7440 no . . C40 H42 3.2826 no . . C40 H44 3.2815 no . . C40 H51 3.0756 no . . C40 H54 2.7829 no . . C41 H2 3.1630 no . . C41 H43 3.2666 no . . C41 H45 3.2680 no . . C41 H51 3.1682 no . . C42 H44 3.2588 no . . C43 H27C 3.3342 no . . C43 H41 3.2642 no . . C43 H45 3.2629 no . . C44 H27C 3.0120 no . . C44 H42 3.2579 no . . C44 H54 3.4641 no . . C45 H41 3.2681 no . . C45 H43 3.2668 no . . C45 H54 2.5585 no . . C46 H2 3.1666 no . . C46 H41 2.5619 no . . C46 H48 3.2668 no . . C46 H50 3.2769 no . . C47 H2 2.7161 no . . C47 H3 3.5955 no . . C47 H41 3.2053 no . . C47 H49 3.2596 no . . C47 H51 3.2601 no . . C48 H2 3.4104 no . . C48 H3 3.3358 no . . C48 H50 3.2603 no . . C49 H47 3.2570 no . . C49 H51 3.2627 no . . C50 H41 3.5445 no . . C50 H48 3.2613 no . . C51 H41 2.7844 no . . C51 H47 3.2614 no . . C51 H49 3.2623 no . . C52 H35 2.6980 no . . C52 H51 3.5172 no . . C52 H54 3.2473 no . . C52 H56 3.2409 no . . C52 H77B 2.8845 no . . C52 H77C 3.5298 no . . C53 H35 2.6453 no . . C53 H45 3.1247 no . . C53 H51 2.8025 no . . C53 H55 3.2725 no . . C54 H35 3.0297 no . . C54 H45 2.9195 no . . C54 H51 3.0726 no . . C54 H56 3.2754 no . . C55 H35 3.4033 no . . C56 H35 3.4855 no . . C56 H36 3.1809 no . . C56 H54 3.2761 no . . C56 H77C 3.2851 no . . C56 H78A 2.7212 no . . C56 H78B 3.0385 no . . C57 H35 3.1938 no . . C57 H36 3.1237 no . . C57 H55 3.2730 no . . C57 H77A 3.3428 no . . C57 H77B 2.6576 no . . C57 H77C 2.6921 no . . C57 H78A 2.7048 no . . C57 H78B 2.7544 no . . C57 H78C 3.3720 no . . C58 H36 3.5808 no . . C58 H56 2.7837 no . . C58 H60 2.7622 no . . C59 H36 3.5808 no . . C59 H61 3.2710 no . . C59 H77A 2.6891 no . . C59 H77B 2.6573 no . . C59 H77C 3.3405 no . . C59 H78A 3.3706 no . . C59 H78B 2.7070 no . . C59 H78C 2.7520 no . . C60 H62 3.2696 no . . C60 H77A 3.2328 no . . C60 H78B 2.9674 no . . C60 H78C 2.7780 no . . C62 H60 3.2674 no . . C62 H66 3.1254 no . . C62 H76 3.1645 no . . C63 H61 3.2765 no . . C63 H66 2.5565 no . . C63 H76 3.1036 no . . C64 H35 3.5277 no . . C64 H60 3.2393 no . . C64 H62 3.2513 no . . C64 H66 2.8266 no . . C64 H77A 3.5573 no . . C64 H77B 2.9210 no . . C65 H47 2.6636 no . . C65 H67 3.2732 no . . C65 H69 3.2786 no . . C65 H72 2.6458 no . . C66 H47 3.1707 no . . C66 H68 3.2691 no . . C66 H70 3.2646 no . . C66 H72 3.5240 no . . C67 H47 3.5930 no . . C67 H48 3.1902 no . . C67 H69 3.2610 no . . C68 H47 3.5892 no . . C68 H48 2.8884 no . . C68 H66 3.2671 no . . C68 H70 3.2597 no . . C69 H47 3.1544 no . . C69 H48 3.1430 no . . C69 H67 3.2599 no . . C69 H72 3.4617 no . . C70 H12 3.3267 no . . C70 H47 2.6485 no . . C70 H66 3.2670 no . . C70 H68 3.2623 no . . C70 H72 2.6104 no . . C71 H12 2.8957 no . . C71 H33 3.1650 no . . C71 H62 2.5597 no . . C71 H70 3.2646 no . . C71 H73 3.2755 no . . C71 H75 3.2763 no . . C72 H12 2.8682 no . . C72 H62 3.2125 no . . C72 H70 3.1130 no . . C72 H74 3.2695 no . . C72 H76 3.2625 no . . C73 H11 3.2475 no . . C73 H12 3.4589 no . . C73 H75 3.2543 no . . C74 H11 3.4353 no . . C74 H72 3.2667 no . . C74 H76 3.2586 no . . C75 H32 3.5186 no . . C75 H33 3.0212 no . . C75 H62 3.5396 no . . C75 H73 3.2536 no . . C76 H12 3.5333 no . . C76 H33 2.6381 no . . C76 H39 3.3648 no . . C76 H62 2.7545 no . . C76 H72 3.2643 no . . C76 H74 3.2620 no . . C77 H60 3.5579 no . . C77 H78A 2.7196 no . . C77 H78B 3.3635 no . . C77 H78C 2.6706 no . . C78 H36 3.5480 no . . C78 H56 2.6405 no . . C78 H60 2.6326 no . . C78 H77A 2.7007 no . . C78 H77B 3.3604 no . . C78 H77C 2.6985 no . . H2 H3 2.3385 no . . H2 H15 2.7314 no . . H2 H41 2.5608 no . . H2 H47 2.4861 no . . H3 H4 2.3403 no . . H3 H47 3.5558 no . . H3 H48 3.0971 no . . H4 H5 2.3324 no . . H4 H69 3.2441 no . . H5 H6 2.3411 no . . H5 H69 3.3614 no . . H6 H12 2.6945 no . . H6 H70 3.1317 no . . H8 H9 2.3397 no . . H8 H26C 3.4050 no . . H9 H10 2.3356 no . . H10 H11 2.3410 no . . H10 H32 3.1646 no . . H11 H12 2.3345 no . . H11 H32 3.2607 no . . H11 H33 3.3554 no . . H11 H73 3.3822 no . . H12 H33 2.7050 no . . H12 H70 2.4669 no . . H12 H72 3.0215 no . . H15 H16 2.3348 no . . H16 H17 2.3298 no . . H17 H26B 3.3337 no . . H17 H27A 2.2119 no . . H17 H27B 3.5836 no . . H17 H27C 2.6308 no . . H17 H43 3.5676 no . . H21 H22 2.3287 no . . H21 H26A 3.3540 no . . H21 H27A 3.5891 no . . H21 H27B 2.2148 no . . H21 H27C 2.6367 no . . H21 H44 2.9656 no . . H22 H23 2.3398 no . . H22 H45 3.5827 no . . H23 H29 3.1609 no . . H23 H35 2.6208 no . . H23 H45 3.3908 no . . H26A H27A 2.9693 no . . H26A H27B 2.5067 no . . H26A H27C 3.5913 no . . H26B H27A 2.5029 no . . H26B H27B 2.9755 no . . H26B H27C 3.5896 no . . H26C H27A 3.5816 no . . H26C H27B 3.5844 no . . H27C H43 3.1341 no . . H27C H44 2.5285 no . . H29 H30 2.3316 no . . H29 H39 3.2043 no . . H30 H31 2.3337 no . . H31 H32 2.3373 no . . H32 H33 2.3375 no . . H32 H75 3.3324 no . . H33 H39 3.4653 no . . H33 H75 3.2524 no . . H33 H76 2.6326 no . . H35 H36 2.3299 no . . H35 H45 3.5681 no . . H35 H54 3.5476 no . . H36 H37 2.3343 no . . H36 H56 3.3535 no . . H36 H78B 2.7834 no . . H37 H38 2.3318 no . . H38 H39 2.3362 no . . H39 H75 3.3816 no . . H39 H76 2.5339 no . . H41 H42 2.3345 no . . H41 H51 2.9707 no . . H42 H43 2.3358 no . . H43 H44 2.3379 no . . H44 H45 2.3370 no . . H45 H54 2.3546 no . . H47 H48 2.3401 no . . H47 H70 2.9167 no . . H48 H49 2.3308 no . . H48 H67 3.5586 no . . H48 H68 3.0945 no . . H48 H69 3.4934 no . . H49 H50 2.3396 no . . H50 H51 2.3398 no . . H51 H54 3.1433 no . . H54 H55 2.3399 no . . H55 H56 2.3252 no . . H56 H77C 3.3181 no . . H56 H78A 2.1623 no . . H56 H78B 2.7061 no . . H56 H78C 3.5782 no . . H60 H61 2.3236 no . . H60 H77A 3.2331 no . . H60 H78A 3.5850 no . . H60 H78B 2.6395 no . . H60 H78C 2.2148 no . . H61 H62 2.3345 no . . H62 H66 3.4963 no . . H62 H76 2.9080 no . . H66 H67 2.3389 no . . H66 H77B 3.5673 no . . H67 H68 2.3338 no . . H68 H69 2.3431 no . . H69 H70 2.3324 no . . H70 H72 2.5852 no . . H72 H73 2.3400 no . . H73 H74 2.3327 no . . H74 H75 2.3380 no . . H75 H76 2.3312 no . . H77A H78A 3.0163 no . . H77A H78B 3.5835 no . . H77A H78C 2.4878 no . . H77B H78C 3.5703 no . . H77C H78A 2.5381 no . . H77C H78C 2.9406 no . . Cl1 H11 3.5127 no . 2_566 Cl1 H16 3.4643 no . . Cl1 H17 3.2336 no . . Cl1 H30 3.1194 no . 2_666 Cl1 H72 3.4744 no . 2_566 Cl1 H73 3.5130 no . 2_566 Cl2 H17 3.1589 no . . Cl2 H27A 3.2988 no . . Cl2 H31 3.5257 no . 1_545 Cl2 H31 3.2300 no . 2_666 Cl2 H32 3.3386 no . 1_545 Cl3 H10 3.2197 no . 1_545 Cl3 H11 3.1118 no . 1_545 Cl3 H11 3.1289 no . 2_566 Cl3 H73 3.5229 no . 2_566 Cl3 H74 3.3465 no . 1_545 Cl4 H38 3.3969 no . 1_455 Cl4 H39 3.3445 no . 1_455 Cl4 H68 3.4565 no . . Cl4 H69 3.5006 no . . Cl4 H72 3.5249 no . . Cl4 H78C 3.1990 no . 2_575 Cl5 H27C 3.2028 no . 1_465 Cl5 H31 3.3363 no . 1_455 Cl5 H79 3.1182 no . 2_566 Cl6 H38 3.1191 no . 1_455 Cl6 H39 3.5986 no . 1_455 Cl6 H43 3.2055 no . 1_465 Cl6 H44 3.2329 no . 1_465 Cl6 H75 3.3176 no . 1_455 Cl6 H78A 3.5124 no . 2_575 Cl6 H78B 3.2640 no . 2_575 Cl7 H36 2.9069 no . 2_665 Cl7 H44 3.5110 no . . Cl7 H54 2.9133 no . . Cl7 H55 3.5880 no . . Cl7 H56 3.1621 no . 2_665 Cl8 H61 3.0842 no . 1_545 Cl8 H62 3.2074 no . 1_545 Cl9 H49 3.2824 no . 2_565 Cl9 H51 3.2757 no . . Cl9 H54 3.5330 no . . Cl9 H67 3.4758 no . 2_565 Cl9 H77B 3.2957 no . 2_565 P6 H10 3.4916 no . 2_566 P6 H21 3.3821 no . 1_455 P6 H73 3.3562 no . 1_545 P6 H80 3.1478 no . 1_545 F1 H10 3.2694 no . 2_566 F1 H73 2.6141 no . 1_545 F1 H79 2.2705 no . 2_556 F1 H80 2.4026 no . 1_545 F2 H3 2.7924 no . . F2 H9 2.5045 no . 2_566 F2 H10 2.8109 no . 2_566 F2 H21 2.5714 no . 1_455 F2 H27B 2.6065 no . 1_455 F3 H21 2.5083 no . 1_455 F3 H22 3.4626 no . 1_455 F3 H27B 3.4441 no . 1_455 F3 H56 3.5839 no . 2_565 F3 H78A 2.5924 no . 2_565 F3 H80 2.2478 no . 1_545 F4 H42 3.1387 no . . F4 H73 2.8557 no . 1_545 F4 H77A 3.1000 no . 2_565 F4 H77C 2.7178 no . 2_565 F4 H78A 2.9457 no . 2_565 F4 H78C 3.2040 no . 2_565 F4 H80 3.2916 no . 1_545 F5 H9 3.5655 no . 2_566 F5 H10 2.6319 no . 2_566 F5 H41 3.4653 no . . F5 H42 2.5754 no . . F5 H73 2.8121 no . 1_545 F5 H74 3.2038 no . 1_545 F6 H2 3.0451 no . . F6 H3 2.6407 no . . F6 H21 3.4006 no . 1_455 F6 H22 3.5436 no . 1_455 F6 H41 2.6510 no . . F6 H42 3.3785 no . . F6 H77C 3.5221 no . 2_565 C2 H9 3.5080 no . 2_566 C3 H9 2.9743 no . 2_566 C4 H8 3.3159 no . 2_566 C4 H9 3.0730 no . 2_566 C4 H26A 3.2486 no . 1_455 C4 H29 3.3259 no . 1_455 C4 H30 3.5104 no . 1_455 C5 H8 2.9465 no . 2_566 C5 H26B 3.4239 no . 2_566 C5 H30 3.1366 no . 1_455 C6 H8 3.2848 no . 2_566 C8 H15 3.1776 no . 2_566 C9 H15 2.9613 no . 2_566 C10 H15 3.3958 no . 2_566 C10 H16 3.0841 no . 2_566 C11 H16 3.0779 no . 2_566 C15 H6 3.1054 no . 2_566 C16 H5 3.3721 no . 2_566 C16 H6 2.9338 no . 2_566 C17 H5 3.0796 no . 2_566 C18 H5 3.2219 no . 2_566 C20 H4 3.3432 no . 1_655 C21 H3 3.0067 no . 1_655 C21 H4 3.3236 no . 1_655 C22 H3 3.0184 no . 1_655 C22 H48 3.1462 no . 1_655 C22 H49 3.4788 no . 1_655 C23 H48 3.3657 no . 1_655 C23 H68 3.4469 no . 1_655 C26 H4 3.2227 no . 1_655 C26 H5 3.2874 no . 2_566 C26 H26C 3.2174 no . 2_666 C27 H31 3.4715 no . 2_666 C29 H4 3.4021 no . 1_655 C29 H68 3.3723 no . 1_655 C29 H69 3.0077 no . 1_655 C30 H5 3.4120 no . 1_655 C30 H26B 3.0440 no . 2_666 C30 H69 3.0925 no . 1_655 C31 H26B 3.3076 no . 2_666 C31 H27A 3.2582 no . 2_666 C34 H68 3.1113 no . 1_655 C37 H37 3.0321 no . 2_675 C37 H67 3.3612 no . 1_655 C37 H68 3.4862 no . 1_655 C38 H37 3.4661 no . 2_675 C38 H67 3.4412 no . 1_655 C38 H68 2.9623 no . 1_655 C39 H68 2.7380 no . 1_655 C40 H81 3.0897 no . . C41 H81 3.0358 no . . C42 H74 3.2386 no . 1_545 C42 H81 2.8581 no . . C43 H74 3.3782 no . 1_545 C43 H75 3.5831 no . 1_545 C43 H81 2.7053 no . . C44 H81 2.7557 no . . C45 H81 2.9628 no . . C48 H22 3.0162 no . 1_455 C49 H22 3.0125 no . 1_455 C50 H50 3.4020 no . 2_565 C50 H51 3.2052 no . 2_565 C50 H77C 3.2165 no . 2_565 C51 H50 3.0798 no . 2_565 C52 H50 3.3567 no . 2_565 C53 H50 3.5381 no . 2_565 C54 H49 3.5470 no . 2_565 C54 H50 3.5419 no . 2_565 C55 H49 2.8255 no . 2_565 C55 H50 3.4120 no . 2_565 C55 H55 3.5211 no . 2_665 C56 H49 3.0655 no . 2_565 C56 H50 3.2309 no . 2_565 C57 H50 3.1980 no . 2_565 C60 H66 3.1627 no . 2_575 C60 H67 3.3610 no . 2_575 C61 H66 3.0641 no . 2_575 C61 H67 3.3182 no . 2_575 C62 H77A 3.5304 no . 2_575 C66 H60 3.0227 no . 2_575 C66 H61 3.2025 no . 2_575 C67 H60 3.0212 no . 2_575 C67 H61 3.2628 no . 2_575 C68 H23 3.5368 no . 1_455 C68 H29 3.3321 no . 1_455 C69 H29 3.1529 no . 1_455 C69 H30 3.4719 no . 1_455 C74 H42 3.0318 no . 1_565 C74 H43 3.3061 no . 1_565 C75 H43 3.2608 no . 1_565 C77 H50 3.2794 no . 2_565 C78 H80 3.3196 no . 2_575 C79 H17 3.5960 no . . C79 H73 3.4796 no . 2_566 C80 H78A 3.4643 no . 2_575 C80 H78C 3.5072 no . 2_575 C81 H54 3.2158 no . . H2 F6 3.0451 no . . H3 F2 2.7924 no . . H3 F6 2.6407 no . . H3 C21 3.0067 no . 1_455 H3 C22 3.0184 no . 1_455 H3 H9 3.1026 no . 2_566 H3 H21 2.8721 no . 1_455 H3 H22 2.9057 no . 1_455 H4 C20 3.3432 no . 1_455 H4 C21 3.3236 no . 1_455 H4 C26 3.2227 no . 1_455 H4 C29 3.4021 no . 1_455 H4 H9 3.2789 no . 2_566 H4 H26A 2.5419 no . 1_455 H4 H26B 3.3689 no . 2_566 H4 H26C 3.1290 no . 1_455 H4 H29 2.8274 no . 1_455 H4 H30 3.3281 no . 1_455 H5 C16 3.3721 no . 2_566 H5 C17 3.0796 no . 2_566 H5 C18 3.2219 no . 2_566 H5 C26 3.2874 no . 2_566 H5 C30 3.4120 no . 1_455 H5 H8 3.0336 no . 2_566 H5 H17 3.3375 no . 2_566 H5 H26B 2.6006 no . 2_566 H5 H26C 3.2472 no . 2_566 H5 H30 2.6396 no . 1_455 H6 C15 3.1054 no . 2_566 H6 C16 2.9338 no . 2_566 H6 H8 3.5651 no . 2_566 H6 H15 3.1778 no . 2_566 H6 H16 2.9039 no . 2_566 H8 C4 3.3159 no . 2_566 H8 C5 2.9465 no . 2_566 H8 C6 3.2848 no . 2_566 H8 H5 3.0336 no . 2_566 H8 H6 3.5651 no . 2_566 H8 H15 3.4179 no . 2_566 H9 F2 2.5045 no . 2_566 H9 F5 3.5655 no . 2_566 H9 C2 3.5080 no . 2_566 H9 C3 2.9743 no . 2_566 H9 C4 3.0730 no . 2_566 H9 H3 3.1026 no . 2_566 H9 H4 3.2789 no . 2_566 H9 H15 3.0849 no . 2_566 H9 H26A 3.1084 no . 2_666 H9 H27B 3.5379 no . 2_666 H10 Cl3 3.2197 no . 1_565 H10 P6 3.4916 no . 2_566 H10 F1 3.2694 no . 2_566 H10 F2 2.8109 no . 2_566 H10 F5 2.6319 no . 2_566 H10 H16 3.2579 no . 2_566 H10 H79 3.3761 no . 1_565 H11 Cl1 3.5127 no . 2_566 H11 Cl3 3.1118 no . 1_565 H11 Cl3 3.1289 no . 2_566 H11 H16 3.2489 no . 2_566 H15 C8 3.1776 no . 2_566 H15 C9 2.9613 no . 2_566 H15 C10 3.3958 no . 2_566 H15 H6 3.1778 no . 2_566 H15 H8 3.4179 no . 2_566 H15 H9 3.0849 no . 2_566 H16 Cl1 3.4643 no . . H16 C10 3.0841 no . 2_566 H16 C11 3.0779 no . 2_566 H16 H6 2.9039 no . 2_566 H16 H10 3.2579 no . 2_566 H16 H11 3.2489 no . 2_566 H17 Cl1 3.2336 no . . H17 Cl2 3.1589 no . . H17 C79 3.5960 no . . H17 H5 3.3375 no . 2_566 H21 P6 3.3821 no . 1_655 H21 F2 2.5714 no . 1_655 H21 F3 2.5083 no . 1_655 H21 F6 3.4006 no . 1_655 H21 H3 2.8721 no . 1_655 H22 F3 3.4626 no . 1_655 H22 F6 3.5436 no . 1_655 H22 C48 3.0162 no . 1_655 H22 C49 3.0125 no . 1_655 H22 H3 2.9057 no . 1_655 H22 H48 2.6016 no . 1_655 H22 H49 2.5869 no . 1_655 H23 C68 3.5368 no . 1_655 H23 H48 3.0138 no . 1_655 H23 H68 2.8576 no . 1_655 H26A C4 3.2486 no . 1_655 H26A H4 2.5419 no . 1_655 H26A H9 3.1084 no . 2_666 H26A H26C 3.0283 no . 2_666 H26B C5 3.4239 no . 2_566 H26B C30 3.0440 no . 2_666 H26B C31 3.3076 no . 2_666 H26B H4 3.3689 no . 2_566 H26B H5 2.6006 no . 2_566 H26B H26C 3.1903 no . 2_666 H26B H30 2.8817 no . 2_666 H26B H31 3.3444 no . 2_666 H26C C26 3.2174 no . 2_666 H26C H4 3.1290 no . 1_655 H26C H5 3.2472 no . 2_566 H26C H26A 3.0283 no . 2_666 H26C H26B 3.1903 no . 2_666 H26C H26C 2.8946 no . 2_666 H27A Cl2 3.2988 no . . H27A C31 3.2582 no . 2_666 H27A H31 2.6104 no . 2_666 H27B F2 2.6065 no . 1_655 H27B F3 3.4441 no . 1_655 H27B H9 3.5379 no . 2_666 H27B H31 3.5373 no . 2_666 H27C Cl5 3.2028 no . 1_645 H29 C4 3.3259 no . 1_655 H29 C68 3.3321 no . 1_655 H29 C69 3.1529 no . 1_655 H29 H4 2.8274 no . 1_655 H29 H68 2.8124 no . 1_655 H29 H69 2.4407 no . 1_655 H30 Cl1 3.1194 no . 2_666 H30 C4 3.5104 no . 1_655 H30 C5 3.1366 no . 1_655 H30 C69 3.4719 no . 1_655 H30 H4 3.3281 no . 1_655 H30 H5 2.6396 no . 1_655 H30 H26B 2.8817 no . 2_666 H30 H69 2.6108 no . 1_655 H31 Cl2 3.5257 no . 1_565 H31 Cl2 3.2300 no . 2_666 H31 Cl5 3.3363 no . 1_655 H31 C27 3.4715 no . 2_666 H31 H26B 3.3444 no . 2_666 H31 H27A 2.6104 no . 2_666 H31 H27B 3.5373 no . 2_666 H32 Cl2 3.3386 no . 1_565 H36 Cl7 2.9069 no . 2_665 H37 C37 3.0321 no . 2_675 H37 C38 3.4661 no . 2_675 H37 H37 2.3090 no . 2_675 H37 H38 3.1634 no . 2_675 H37 H67 3.3607 no . 1_655 H38 Cl4 3.3969 no . 1_655 H38 Cl6 3.1191 no . 1_655 H38 H37 3.1634 no . 2_675 H38 H67 3.5130 no . 1_655 H38 H68 3.2979 no . 1_655 H38 H78B 3.4155 no . 2_675 H39 Cl4 3.3445 no . 1_655 H39 Cl6 3.5986 no . 1_655 H39 H68 2.9492 no . 1_655 H41 F5 3.4653 no . . H41 F6 2.6510 no . . H42 F4 3.1387 no . . H42 F5 2.5754 no . . H42 F6 3.3785 no . . H42 C74 3.0318 no . 1_545 H42 H74 2.5400 no . 1_545 H42 H81 3.4042 no . . H43 Cl6 3.2055 no . 1_645 H43 C74 3.3061 no . 1_545 H43 C75 3.2608 no . 1_545 H43 H74 2.8346 no . 1_545 H43 H75 2.7339 no . 1_545 H43 H81 3.1755 no . . H44 Cl6 3.2329 no . 1_645 H44 Cl7 3.5110 no . . H44 H81 3.2434 no . . H45 H81 3.5574 no . . H48 C22 3.1462 no . 1_455 H48 C23 3.3657 no . 1_455 H48 H22 2.6016 no . 1_455 H48 H23 3.0138 no . 1_455 H49 Cl9 3.2824 no . 2_565 H49 C22 3.4788 no . 1_455 H49 C54 3.5470 no . 2_565 H49 C55 2.8255 no . 2_565 H49 C56 3.0655 no . 2_565 H49 H22 2.5869 no . 1_455 H49 H55 2.7230 no . 2_565 H49 H56 3.1155 no . 2_565 H50 C50 3.4020 no . 2_565 H50 C51 3.0798 no . 2_565 H50 C52 3.3567 no . 2_565 H50 C53 3.5381 no . 2_565 H50 C54 3.5419 no . 2_565 H50 C55 3.4120 no . 2_565 H50 C56 3.2309 no . 2_565 H50 C57 3.1980 no . 2_565 H50 C77 3.2794 no . 2_565 H50 H50 3.2922 no . 2_565 H50 H51 2.7041 no . 2_565 H50 H77B 3.0429 no . 2_565 H50 H77C 2.7420 no . 2_565 H51 Cl9 3.2757 no . . H51 C50 3.2052 no . 2_565 H51 H50 2.7041 no . 2_565 H51 H81 3.4069 no . . H54 Cl7 2.9133 no . . H54 Cl9 3.5330 no . . H54 C81 3.2158 no . . H54 H81 2.8853 no . . H55 Cl7 3.5880 no . . H55 C55 3.5211 no . 2_665 H55 H49 2.7230 no . 2_565 H55 H55 2.8415 no . 2_665 H56 Cl7 3.1621 no . 2_665 H56 F3 3.5839 no . 2_565 H56 H49 3.1155 no . 2_565 H60 C66 3.0227 no . 2_575 H60 C67 3.0212 no . 2_575 H60 H66 2.7601 no . 2_575 H60 H67 2.7598 no . 2_575 H61 Cl8 3.0842 no . 1_565 H61 C66 3.2025 no . 2_575 H61 C67 3.2628 no . 2_575 H61 H66 2.5536 no . 2_575 H61 H67 2.6770 no . 2_575 H61 H77A 3.3781 no . 2_575 H61 H77B 3.5347 no . 2_575 H62 Cl8 3.2074 no . 1_565 H62 H77A 2.9466 no . 2_575 H66 C60 3.1627 no . 2_575 H66 C61 3.0641 no . 2_575 H66 H60 2.7601 no . 2_575 H66 H61 2.5536 no . 2_575 H67 Cl9 3.4758 no . 2_565 H67 C37 3.3612 no . 1_455 H67 C38 3.4412 no . 1_455 H67 C60 3.3610 no . 2_575 H67 C61 3.3182 no . 2_575 H67 H37 3.3607 no . 1_455 H67 H38 3.5130 no . 1_455 H67 H60 2.7598 no . 2_575 H67 H61 2.6770 no . 2_575 H68 Cl4 3.4565 no . . H68 C23 3.4469 no . 1_455 H68 C29 3.3723 no . 1_455 H68 C34 3.1113 no . 1_455 H68 C37 3.4862 no . 1_455 H68 C38 2.9623 no . 1_455 H68 C39 2.7380 no . 1_455 H68 H23 2.8576 no . 1_455 H68 H29 2.8124 no . 1_455 H68 H38 3.2979 no . 1_455 H68 H39 2.9492 no . 1_455 H69 Cl4 3.5006 no . . H69 C29 3.0077 no . 1_455 H69 C30 3.0925 no . 1_455 H69 H29 2.4407 no . 1_455 H69 H30 2.6108 no . 1_455 H72 Cl1 3.4744 no . 2_566 H72 Cl4 3.5249 no . . H73 Cl1 3.5130 no . 2_566 H73 Cl3 3.5229 no . 2_566 H73 P6 3.3562 no . 1_565 H73 F1 2.6141 no . 1_565 H73 F4 2.8557 no . 1_565 H73 F5 2.8121 no . 1_565 H73 C79 3.4796 no . 2_566 H73 H79 3.0679 no . 2_566 H74 Cl3 3.3465 no . 1_565 H74 F5 3.2038 no . 1_565 H74 C42 3.2386 no . 1_565 H74 C43 3.3782 no . 1_565 H74 H42 2.5400 no . 1_565 H74 H43 2.8346 no . 1_565 H75 Cl6 3.3176 no . 1_655 H75 C43 3.5831 no . 1_565 H75 H43 2.7339 no . 1_565 H77A F4 3.1000 no . 2_565 H77A C62 3.5304 no . 2_575 H77A H61 3.3781 no . 2_575 H77A H62 2.9466 no . 2_575 H77B Cl9 3.2957 no . 2_565 H77B H50 3.0429 no . 2_565 H77B H61 3.5347 no . 2_575 H77C F4 2.7178 no . 2_565 H77C F6 3.5221 no . 2_565 H77C C50 3.2165 no . 2_565 H77C H50 2.7420 no . 2_565 H78A Cl6 3.5124 no . 2_575 H78A F3 2.5924 no . 2_565 H78A F4 2.9457 no . 2_565 H78A C80 3.4643 no . 2_575 H78A H80 2.8360 no . 2_575 H78B Cl6 3.2640 no . 2_575 H78B H38 3.4155 no . 2_675 H78B H80 3.4896 no . 2_575 H78C Cl4 3.1990 no . 2_575 H78C F4 3.2040 no . 2_565 H78C C80 3.5072 no . 2_575 H78C H80 3.1198 no . 2_575 H79 Cl5 3.1182 no . 2_566 H79 F1 2.2705 no . 2_556 H79 H10 3.3761 no . 1_545 H79 H73 3.0679 no . 2_566 H79 H80 3.5422 no . 2_566 H80 P6 3.1478 no . 1_565 H80 F1 2.4026 no . 1_565 H80 F3 2.2478 no . 1_565 H80 F4 3.2916 no . 1_565 H80 C78 3.3196 no . 2_575 H80 H78A 2.8360 no . 2_575 H80 H78B 3.4896 no . 2_575 H80 H78C 3.1198 no . 2_575 H80 H79 3.5422 no . 2_566 H81 C40 3.0897 no . . H81 C41 3.0358 no . . H81 C42 2.8581 no . . H81 C43 2.7053 no . . H81 C44 2.7557 no . . H81 C45 2.9628 no . . H81 H42 3.4042 no . . H81 H43 3.1755 no . . H81 H44 3.2434 no . . H81 H45 3.5574 no . . H81 H51 3.4069 no . . H81 H54 2.8853 no . . #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 939005'