# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Pradyot Banerjee' _publ_contact_author_email ICPB@IACS.RES.IN _publ_section_title ; Four ?4-oxo Bridged Copper(II) Complexes: Magnetic Properties and Catalytic Applications in Liquid Phase Partial Oxidation Reactions ; loop_ _publ_author_name 'Pradyot Banerjee' 'Asim Bhaumik' 'Mario Manassero' 'Marcello Mazzani' 'Mahasweta Nandi' 'Mauro Ricco' ; P.Roy ; data_compound_1 _database_code_depnum_ccdc_archive 'CCDC 724021' _audit_creation_date 07-09-19 _audit_creation_method 'from The Personal SDP version 2.1.1' _chemical_formula_sum 'C54 H78 Cu4 N4 O11' _chemical_formula_weight 1213.40 _computing_data_collection 'SMART (Bruker)' _computing_cell_refinement 'SMART (Bruker)' _computing_data_reduction 'SAINT (Bruker)' _computing_structure_solution ; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP ; _computing_structure_refinement ; Full-matrix least-squares (The Personal SDP, 1991) ; _cell_length_a 13.2184(7) _cell_length_b 13.2184 _cell_length_c 34.169(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5970.2(6) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _cell_measurement_reflns_used 186 _cell_measurement_theta_min 3 _cell_measurement_theta_max 23 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 41/a' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2-y,+z 3/4-y,1/4+x,1/4+z 1/4+y,1/4-x,1/4+z -x,-y,-z +x,1/2+y,-z 1/4+y,3/4-x,3/4-z 3/4-y,3/4+x,3/4-z 1/2+x,1/2+y,1/2+z 1/2-x,-y,1/2+z 1/4-y,3/4+x,3/4+z 3/4+y,3/4-x,3/4+z 1/2-x,1/2-y,1/2-z 1/2+x,+y,1/2-z 3/4+y,1/4-x,1/4-z 1/4-y,1/4+x,1/4-z _exptl_crystal_description prism _exptl_crystal_colour green _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 1.350 _exptl_crystal_F_000 2536 _exptl_absorpt_coefficient_mu 1.465 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; SADABS ; _exptl_absorpt_correction_T_min 0.857 _exptl_absorpt_correction_T_max 1.000 _diffrn_ambient_temperature 296 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'SMART CCD area detector' _diffrn_measurement_device 'SMART (Bruker)' _diffrn_measurement_method omega _diffrn_standards_number 327 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number_total 47777 _diffrn_reflns_number_independent 4866 _R_int 0.0410 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -49 _diffrn_reflns_limit_l_max 49 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 30.00 _total_number_of_frames 2460 _time_per_frame_seconds 25 _frame_width_degrees 0.30 _detector_sample_distance_cm 5.00 _diffrn_reflns_reduction_process SAINT loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu 0 16 0.2630 1.2660 'International Tables Vol IV Table 2.2A' O 0 44 0.0080 0.0060 'International Tables Vol IV Table 2.2A' N 0 16 0.0040 0.0030 'International Tables Vol IV Table 2.2A' C 0 216 0.0020 0.0020 'International Tables Vol IV Table 2.2A' H 0 312 0.0000 0.0000 'International Tables Vol IV Table 2.2A' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol Cu 0.54003(2) 0.64314(2) 0.090272(6) 1.00 0.04334(9) Uani Cu O1 0.5000 0.7500 0.1250 0.25 0.0409(5) Uani O O2 0.5000 0.7500 0.05294(5) 0.50 0.0512(7) Uani O O3 0.5655(1) 0.5459(1) 0.13173(4) 1.00 0.0594(6) Uani O O4 0.6754(1) 0.6294(1) 0.16924(5) 1.00 0.0724(7) Uani O N1 0.6029(1) 0.5638(1) 0.04758(5) 1.00 0.0479(7) Uani N C1 0.5000 0.7500 0.01402(7) 0.50 0.0441(9) Uani C C2 0.4552(1) 0.8306(1) -0.00696(6) 1.00 0.0465(8) Uani C C3 0.4563(2) 0.8272(2) -0.04834(6) 1.00 0.0567(9) Uani C C4 0.5000 0.7500 -0.06891(8) 0.50 0.057(1) Uani C C5 0.5000 0.7500 -0.11363(9) 0.50 0.090(2) Uani C C6 0.5930(2) 0.5840(2) 0.01057(6) 1.00 0.0502(8) Uani C C7 0.6613(2) 0.4736(2) 0.05762(6) 1.00 0.0562(9) Uani C C8 0.7681(2) 0.5011(2) 0.07093(7) 1.00 0.069(1) Uani C C9 0.8342(2) 0.5409(2) 0.03831(8) 1.00 0.084(1) Uani C C10 0.9412(2) 0.5569(3) 0.05061(9) 1.00 0.113(2) Uani C C11 0.9861(3) 0.4627(4) 0.0675(1) 1.00 0.143(2) Uani C C12 0.9241(3) 0.4242(4) 0.1004(1) 1.00 0.185(2) Uani C C13 0.8162(2) 0.4079(3) 0.0883(1) 1.00 0.134(2) Uani C C14 0.6197(2) 0.5582(2) 0.16221(6) 1.00 0.0556(9) Uani C C15 0.6066(3) 0.4769(2) 0.19248(7) 1.00 0.097(1) Uani C H1 0.4246 0.8819 -0.0627 1.00 0.0624 Uiso H H2 0.6656 0.4302 0.0348 1.00 0.0619 Uiso H H3 0.6271 0.4379 0.0786 1.00 0.0619 Uiso H H4 0.7622 0.5552 0.0900 1.00 0.0765 Uiso H H5 0.8068 0.6050 0.0294 1.00 0.0925 Uiso H H6 0.8332 0.4926 0.0169 1.00 0.0925 Uiso H H7 0.9433 0.6100 0.0702 1.00 0.1245 Uiso H H8 0.9806 0.5772 0.0280 1.00 0.1245 Uiso H H9 1.0537 0.4774 0.0769 1.00 0.1577 Uiso H H10 0.9896 0.4113 0.0473 1.00 0.1577 Uiso H H11 0.9259 0.4730 0.1216 1.00 0.2035 Uiso H H12 0.9521 0.3604 0.1093 1.00 0.2035 Uiso H H13 0.8142 0.3543 0.0689 1.00 0.1474 Uiso H H14 0.7775 0.3878 0.1111 1.00 0.1474 Uiso H H15 0.6250 0.5430 -0.0078 1.00 0.0557 Uiso H H16 0.6610 0.4759 0.2117 1.00 0.1067 Uiso H H17 0.5422 0.4846 0.2068 1.00 0.1067 Uiso H H18 0.6055 0.4160 0.1777 1.00 0.1067 Uiso H 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 _atom_site_aniso_type_symbol Cu 0.0515(1) 0.0456(1) 0.0330(1) 0.0038(1) -0.0014(1) 0.0007(1) Cu O1 0.0473(8) 0.0473 0.028(1) 0.0000 0.0000 0.0000 O O2 0.075(1) 0.050(1) 0.0285(8) 0.014(1) 0.0000 0.0000 O O3 0.084(1) 0.0513(8) 0.0433(7) 0.0020(8) -0.0098(7) 0.0057(7) O O4 0.0673(9) 0.0626(9) 0.088(1) -0.0010(8) -0.0250(8) 0.0082(9) O N1 0.0509(9) 0.0464(9) 0.0462(8) 0.0031(8) -0.0005(8) -0.0023(8) N C1 0.050(1) 0.051(2) 0.031(1) -0.001(1) 0.0000 0.0000 C C2 0.053(1) 0.052(1) 0.0344(9) -0.002(1) -0.0009(9) 0.0051(8) C C3 0.066(1) 0.067(1) 0.038(1) -0.007(1) -0.006(1) 0.010(1) C C4 0.071(2) 0.070(2) 0.031(1) -0.007(2) 0.0000 0.0000 C C5 0.125(3) 0.115(3) 0.030(2) 0.001(3) 0.0000 0.0000 C C6 0.052(1) 0.055(1) 0.044(1) 0.002(1) 0.0040(9) -0.009(1) C C7 0.060(1) 0.052(1) 0.057(1) 0.011(1) 0.001(1) 0.000(1) C C8 0.064(1) 0.080(2) 0.065(1) 0.008(1) 0.001(1) 0.016(1) C C9 0.072(2) 0.105(2) 0.076(2) -0.009(2) -0.004(1) 0.004(2) C C10 0.080(2) 0.164(3) 0.096(2) -0.029(2) -0.014(2) 0.012(2) C C11 0.066(2) 0.221(4) 0.144(3) 0.006(2) -0.007(2) 0.055(3) C C12 0.086(2) 0.275(4) 0.195(3) -0.014(3) -0.044(2) 0.133(3) C C13 0.066(2) 0.152(2) 0.184(3) 0.007(2) -0.016(2) 0.096(2) C C14 0.067(1) 0.053(1) 0.047(1) 0.012(1) -0.007(1) 0.004(1) C C15 0.152(2) 0.076(2) 0.063(1) -0.013(2) -0.040(2) 0.020(1) C _refine_special_details ;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^) \s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^ P = 0.0400 ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4866 _refine_ls_number_parameters 190 _refine_ls_number_constraints 23 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.064 _refine_ls_R_factor_obs 0.064 _refine_ls_wR_factor_obs 0.093 _conventional_R1_(I>2\s(I)) 0.035 _reflections_with_I>2\s(I) 2575 _refine_ls_shift/esd_max 0.029 _refine_ls_shift/esd_mean 0.005 _refine_ls_goodness_of_fit_all 0.979 _refine_ls_goodness_of_fit_obs 0.979 _refine_diff_density_max 0.579 _refine_diff_density_min -.423 _refine_diff_density_esd 0.229 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu O1 1.919(1) 1_555 1_555 yes Cu O1 1.919(1) 1_555 2_665 yes Cu O1 1.919(1) 1_555 7_465 yes Cu O1 1.919(1) 1_555 8_655 yes Cu O2 1.975(1) 1_555 1_555 yes Cu O2 1.975(1) 1_555 2_665 yes Cu O3 1.942(1) 1_555 1_555 yes Cu N1 1.979(2) 1_555 1_555 yes O2 C1 1.330(3) 1_555 1_555 yes O2 C1 1.330(3) 1_555 2_665 yes O3 C14 1.275(3) 1_555 1_555 yes O4 C14 1.218(3) 1_555 1_555 yes N1 C6 1.299(3) 1_555 1_555 yes N1 C7 1.461(3) 1_555 1_555 yes C1 C2 1.413(2) 1_555 1_555 yes C1 C2 1.413(2) 1_555 2_665 yes C2 C3 1.414(3) 1_555 1_555 yes C2 C6 1.429(3) 1_555 2_665 yes C3 C4 1.367(3) 1_555 1_555 yes C3 C4 1.367(3) 1_555 2_665 yes C3 H1 0.970 1_555 1_555 yes C4 C5 1.528(4) 1_555 1_555 yes C4 C5 1.528(4) 1_555 2_665 yes C6 H15 0.931 1_555 1_555 yes C7 C8 1.527(3) 1_555 1_555 yes C7 H2 0.970 1_555 1_555 yes C7 H3 0.970 1_555 1_555 yes C8 C9 1.511(4) 1_555 1_555 yes C8 C13 1.507(4) 1_555 1_555 yes C8 H4 0.970 1_555 1_555 yes C9 C10 1.490(4) 1_555 1_555 yes C9 H5 0.970 1_555 1_555 yes C9 H6 0.970 1_555 1_555 yes C10 C11 1.495(6) 1_555 1_555 yes C10 H7 0.970 1_555 1_555 yes C10 H8 0.970 1_555 1_555 yes C11 C12 1.480(6) 1_555 1_555 yes C11 H9 0.970 1_555 1_555 yes C11 H10 0.970 1_555 1_555 yes C12 C13 1.500(5) 1_555 1_555 yes C12 H11 0.970 1_555 1_555 yes C12 H12 0.970 1_555 1_555 yes C13 H13 0.970 1_555 1_555 yes C13 H14 0.970 1_555 1_555 yes C14 C15 1.502(3) 1_555 1_555 yes C15 H16 0.973 1_555 1_555 yes C15 H17 0.988 1_555 1_555 yes C15 H18 0.950 1_555 1_555 yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu O2 78.4(1) 1_555 1_555 1_555 yes O1 Cu O3 94.8(1) 1_555 1_555 1_555 yes O1 Cu N1 164.0(1) 1_555 1_555 1_555 yes O2 Cu O3 172.1(1) 1_555 1_555 1_555 yes O2 Cu N1 90.9(1) 1_555 1_555 1_555 yes O3 Cu N1 96.6(1) 1_555 1_555 1_555 yes Cu O1 Cu 103.6(1) 1_555 1_555 2_665 yes Cu O1 Cu 112.5(1) 1_555 1_555 7_465 yes Cu O1 Cu 112.5(1) 1_555 1_555 8_655 yes Cu O1 Cu 112.5(1) 2_665 1_555 7_465 yes Cu O1 Cu 112.5(1) 2_665 1_555 8_655 yes Cu O1 Cu 103.6(1) 7_465 1_555 8_655 yes Cu O2 Cu 99.6(1) 1_555 1_555 2_665 yes Cu O2 C1 130.2(1) 1_555 1_555 1_555 yes Cu O2 C1 130.2(1) 2_665 1_555 1_555 yes Cu O3 C14 127.5(1) 1_555 1_555 1_555 yes Cu N1 C6 124.5(1) 1_555 1_555 1_555 yes Cu N1 C7 118.7(1) 1_555 1_555 1_555 yes C6 N1 C7 116.7(2) 1_555 1_555 1_555 yes O2 C1 C2 120.5(1) 1_555 1_555 1_555 yes O2 C1 C2 120.5(1) 1_555 1_555 2_665 yes C2 C1 C2 119.0(2) 1_555 1_555 2_665 yes C1 C2 C3 118.6(2) 1_555 1_555 1_555 yes C1 C2 C6 124.7(2) 1_555 1_555 2_665 yes C3 C2 C6 116.6(2) 1_555 1_555 2_665 yes C2 C3 C4 122.8(2) 1_555 1_555 1_555 yes C2 C3 H1 118.6 1_555 1_555 1_555 yes C4 C3 H1 118.6 1_555 1_555 1_555 yes C3 C4 C3 118.1(2) 1_555 1_555 2_665 yes C3 C4 C5 120.9(1) 1_555 1_555 1_555 yes C3 C4 C5 120.9(1) 2_665 1_555 1_555 yes N1 C6 C2 127.9(2) 1_555 1_555 2_665 yes N1 C6 H15 119.5 1_555 1_555 1_555 yes C2 C6 H15 112.3 2_665 1_555 1_555 yes N1 C7 C8 111.4(2) 1_555 1_555 1_555 yes N1 C7 H2 109.0 1_555 1_555 1_555 yes N1 C7 H3 109.0 1_555 1_555 1_555 yes C8 C7 H2 109.0 1_555 1_555 1_555 yes C8 C7 H3 109.0 1_555 1_555 1_555 yes H2 C7 H3 109.5 1_555 1_555 1_555 yes C7 C8 C9 113.4(2) 1_555 1_555 1_555 yes C7 C8 C13 108.2(2) 1_555 1_555 1_555 yes C7 C8 H4 107.6 1_555 1_555 1_555 yes C9 C8 C13 109.3(2) 1_555 1_555 1_555 yes C9 C8 H4 106.5 1_555 1_555 1_555 yes C13 C8 H4 111.9 1_555 1_555 1_555 yes C8 C9 C10 113.0(2) 1_555 1_555 1_555 yes C8 C9 H5 108.6 1_555 1_555 1_555 yes C8 C9 H6 108.6 1_555 1_555 1_555 yes C10 C9 H5 108.6 1_555 1_555 1_555 yes C10 C9 H6 108.6 1_555 1_555 1_555 yes H5 C9 H6 109.5 1_555 1_555 1_555 yes C9 C10 C11 111.6(3) 1_555 1_555 1_555 yes C9 C10 H7 108.9 1_555 1_555 1_555 yes C9 C10 H8 108.9 1_555 1_555 1_555 yes C11 C10 H7 108.9 1_555 1_555 1_555 yes C11 C10 H8 108.9 1_555 1_555 1_555 yes H7 C10 H8 109.5 1_555 1_555 1_555 yes C10 C11 C12 111.0(3) 1_555 1_555 1_555 yes C10 C11 H9 109.1 1_555 1_555 1_555 yes C10 C11 H10 109.1 1_555 1_555 1_555 yes C12 C11 H9 109.1 1_555 1_555 1_555 yes C12 C11 H10 109.1 1_555 1_555 1_555 yes H9 C11 H10 109.5 1_555 1_555 1_555 yes C11 C12 C13 111.5(3) 1_555 1_555 1_555 yes C11 C12 H11 109.0 1_555 1_555 1_555 yes C11 C12 H12 109.0 1_555 1_555 1_555 yes C13 C12 H11 109.0 1_555 1_555 1_555 yes C13 C12 H12 109.0 1_555 1_555 1_555 yes H11 C12 H12 109.5 1_555 1_555 1_555 yes C8 C13 C12 113.1(3) 1_555 1_555 1_555 yes C8 C13 H13 108.6 1_555 1_555 1_555 yes C8 C13 H14 108.6 1_555 1_555 1_555 yes C12 C13 H13 108.6 1_555 1_555 1_555 yes C12 C13 H14 108.6 1_555 1_555 1_555 yes H13 C13 H14 109.5 1_555 1_555 1_555 yes O3 C14 O4 126.9(2) 1_555 1_555 1_555 yes O3 C14 C15 114.0(2) 1_555 1_555 1_555 yes O4 C14 C15 119.1(2) 1_555 1_555 1_555 yes C14 C15 H16 112.8 1_555 1_555 1_555 yes C14 C15 H17 111.5 1_555 1_555 1_555 yes C14 C15 H18 104.1 1_555 1_555 1_555 yes H16 C15 H17 107.8 1_555 1_555 1_555 yes H16 C15 H18 111.0 1_555 1_555 1_555 yes H17 C15 H18 109.7 1_555 1_555 1_555 yes data_compound_2.CH3CN _database_code_depnum_ccdc_archive 'CCDC 724022' _audit_creation_date 07-10-27 _audit_creation_method 'from The Personal SDP version 2.1.1' _chemical_formula_sum 'C56 H57 Cu4 N5 O11' _chemical_formula_weight 1230.27 _computing_data_collection 'SMART (Bruker)' _computing_cell_refinement 'SMART (Bruker)' _computing_data_reduction 'SAINT (Bruker)' _computing_structure_solution ; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP ; _computing_structure_refinement ; Full-matrix least-squares (The Personal SDP, 1991) ; _cell_length_a 12.6557(7) _cell_length_b 14.5524(8) _cell_length_c 15.7123(9) _cell_angle_alpha 109.029(1) _cell_angle_beta 91.840(1) _cell_angle_gamma 92.010(1) _cell_volume 2731.0(16) _cell_formula_units_Z 2 _cell_measurement_temperature 150 _cell_measurement_reflns_used 7479 _cell_measurement_theta_min 3 _cell_measurement_theta_max 28 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _exptl_crystal_description plate _exptl_crystal_colour green _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.496 _exptl_crystal_F_000 1264 _exptl_absorpt_coefficient_mu 1.603 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; SADABS ; _exptl_absorpt_correction_T_min 0.748 _exptl_absorpt_correction_T_max 1.000 _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'SMART CCD area detector' _diffrn_measurement_device 'SMART (Bruker)' _diffrn_measurement_method omega _diffrn_standards_number 347 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number_total 50607 _diffrn_reflns_number_independent 13996 _R_int 0.0226 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 28.00 _total_number_of_frames 3660 _time_per_frame_seconds 10 _frame_width_degrees 0.30 _detector_sample_distance_cm 6.00 _diffrn_reflns_reduction_process SAINT loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu 0 8 0.2630 1.2660 'International Tables Vol IV Table 2.2A' O 0 22 0.0080 0.0060 'International Tables Vol IV Table 2.2A' N 0 10 0.0040 0.0030 'International Tables Vol IV Table 2.2A' C 0 112 0.0020 0.0020 'International Tables Vol IV Table 2.2A' H 0 114 0.0000 0.0000 'International Tables Vol IV Table 2.2A' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol Cu1 0.37916(2) 0.52660(1) 0.31775(1) 1.00 0.02553(8) Uani Cu Cu2 0.17518(2) 0.62175(1) 0.36717(1) 1.00 0.02376(8) Uani Cu Cu3 0.33137(2) 0.69437(1) 0.23364(1) 1.00 0.02476(8) Uani Cu Cu4 0.19657(2) 0.51078(1) 0.16365(1) 1.00 0.02319(8) Uani Cu O1 0.27144(8) 0.59172(8) 0.27180(7) 1.00 0.0236(4) Uani O O2 0.27651(9) 0.54798(8) 0.41424(7) 1.00 0.0265(4) Uani O O3 0.24952(9) 0.61661(8) 0.12175(7) 1.00 0.0274(4) Uani O O4 0.4601(1) 0.49005(9) 0.21178(9) 1.00 0.0399(5) Uani O O5 0.4797(1) 0.62718(9) 0.17737(9) 1.00 0.0408(5) Uani O O6 0.4602(1) 0.67034(9) 0.40375(9) 1.00 0.0412(5) Uani O O7 0.3775(1) 0.77741(9) 0.35278(8) 1.00 0.0393(5) Uani O O8 0.0799(1) 0.46055(9) 0.31330(8) 1.00 0.0342(5) Uani O O9 0.1916(1) 0.39891(8) 0.20367(8) 1.00 0.0322(5) Uani O O10 0.09969(9) 0.71304(8) 0.32522(7) 1.00 0.0299(5) Uani O O11 0.04160(9) 0.60666(8) 0.19290(8) 1.00 0.0304(5) Uani O N1 0.4546(1) 0.4345(1) 0.36629(9) 1.00 0.0267(5) Uani N N2 0.1010(1) 0.6534(1) 0.48121(9) 1.00 0.0274(5) Uani N N3 0.3526(1) 0.8021(1) 0.1822(1) 1.00 0.0276(5) Uani N N4 0.1354(1) 0.43762(9) 0.04307(9) 1.00 0.0241(5) Uani N N5 0.0413(2) 0.9143(2) 0.8976(1) 1.00 0.0681(8) Uani N C1 0.5399(1) 0.2917(1) 0.2597(1) 1.00 0.0301(7) Uani C C2 0.4631(2) 0.2687(1) 0.1902(1) 1.00 0.0502(8) Uani C C3 0.4581(2) 0.1764(2) 0.1252(2) 1.00 0.0685(8) Uani C C4 0.5302(2) 0.1083(2) 0.1304(2) 1.00 0.0650(8) Uani C C5 0.6035(2) 0.1303(1) 0.1990(2) 1.00 0.0570(7) Uani C C6 0.6088(2) 0.2218(1) 0.2645(1) 1.00 0.0390(8) Uani C C7 0.5549(1) 0.3931(1) 0.3278(1) 1.00 0.0319(7) Uani C C8 0.4244(1) 0.4066(1) 0.4314(1) 1.00 0.0279(6) Uani C C9 0.3295(1) 0.4322(1) 0.4822(1) 1.00 0.0262(6) Uani C C10 0.3111(1) 0.3856(1) 0.5457(1) 1.00 0.0299(7) Uani C C11 0.2247(1) 0.4035(1) 0.5991(1) 1.00 0.0327(7) Uani C C12 0.1560(1) 0.4723(1) 0.5897(1) 1.00 0.0304(7) Uani C C13 0.1722(1) 0.5219(1) 0.5283(1) 1.00 0.0258(6) Uani C C14 0.2593(1) 0.5016(1) 0.4720(1) 1.00 0.0246(6) Uani C C15 0.1019(1) 0.5999(1) 0.5319(1) 1.00 0.0286(6) Uani C C16 0.0315(1) 0.7375(1) 0.5085(1) 1.00 0.0338(7) Uani C C17 0.0938(2) 0.8298(1) 0.5611(1) 1.00 0.0367(7) Uani C C18 0.0887(2) 0.8699(2) 0.6524(1) 1.00 0.0616(9) Uani C C19 0.1425(2) 0.9559(2) 0.7009(2) 1.00 0.0705(9) Uani C C20 0.2033(2) 1.0036(2) 0.6599(2) 1.00 0.0679(9) Uani C C21 0.2164(3) 0.9642(2) 0.5690(2) 1.00 0.103(2) Uani C C22 0.1610(3) 0.8782(2) 0.5204(2) 1.00 0.0883(9) Uani C C23 0.2397(2) 0.9434(1) 0.3200(1) 1.00 0.0367(7) Uani C C24 0.1748(2) 1.0154(2) 0.3681(1) 1.00 0.0474(7) Uani C C25 0.2046(2) 1.1122(2) 0.3872(2) 1.00 0.0507(8) Uani C C26 0.2984(2) 1.1377(1) 0.3570(2) 1.00 0.0524(8) Uani C C27 0.3627(2) 1.0664(1) 0.3073(1) 1.00 0.0391(7) Uani C C28 0.3347(1) 0.9688(1) 0.2896(1) 1.00 0.0272(5) Uani C C29 0.4088(1) 0.8940(1) 0.2376(1) 1.00 0.0327(7) Uani C C30 0.3256(1) 0.7980(1) 0.1017(1) 1.00 0.0294(6) Uani C C31 0.2635(1) 0.7215(1) 0.0339(1) 1.00 0.0265(5) Uani C C32 0.2391(1) 0.7373(1) -0.0479(1) 1.00 0.0305(6) Uani C C33 0.1770(1) 0.6715(1) -0.1167(1) 1.00 0.0295(6) Uani C C34 0.1379(1) 0.5885(1) -0.1020(1) 1.00 0.0271(6) Uani C C35 0.1607(1) 0.5680(1) -0.0226(1) 1.00 0.0243(5) Uani C C36 0.2250(1) 0.6349(1) 0.0475(1) 1.00 0.0237(5) Uani C C37 0.1218(1) 0.4740(1) -0.0206(1) 1.00 0.0241(5) Uani C C38 0.0989(1) 0.3347(1) 0.0201(1) 1.00 0.0263(6) Uani C C39 0.1854(1) 0.2663(1) -0.0202(1) 1.00 0.0251(5) Uani C C40 0.2763(2) 0.2960(1) -0.0518(1) 1.00 0.0439(8) Uani C C41 0.3504(2) 0.2297(1) -0.0942(1) 1.00 0.0489(8) Uani C C42 0.3329(2) 0.1325(1) -0.1047(1) 1.00 0.0412(8) Uani C C43 0.2430(2) 0.1023(1) -0.0727(1) 1.00 0.0386(7) Uani C C44 0.1692(1) 0.1685(1) -0.0312(1) 1.00 0.0312(7) Uani C C45 0.2081(2) 0.3519(1) 0.6677(1) 1.00 0.0470(8) Uani C C46 0.1531(2) 0.6895(1) -0.2046(1) 1.00 0.0404(8) Uani C C47 0.4996(1) 0.5420(1) 0.1681(1) 1.00 0.0370(6) Uani C C48 0.5780(2) 0.4897(2) 0.1003(2) 1.00 0.0613(9) Uani C C49 0.4342(2) 0.7532(1) 0.4096(1) 1.00 0.0471(8) Uani C C50 0.4699(3) 0.8364(2) 0.4932(2) 1.00 0.115(1) Uani C C51 0.1356(1) 0.3955(1) 0.2686(1) 1.00 0.0295(5) Uani C C52 0.1406(2) 0.3008(1) 0.2888(1) 1.00 0.0428(8) Uani C C53 0.0487(1) 0.6892(1) 0.2492(1) 1.00 0.0270(6) Uani C C54 -0.0053(2) 0.7712(1) 0.2291(1) 1.00 0.0418(8) Uani C C55 -0.0348(2) 0.9483(2) 0.8865(1) 1.00 0.0594(9) Uani C C56 -0.1316(3) 0.9923(2) 0.8748(2) 1.00 0.103(1) Uani C H1 0.4131 0.3165 0.1867 1.00 0.0552 Uiso H H2 0.4043 0.1597 0.0765 1.00 0.0754 Uiso H H3 0.5278 0.0447 0.0843 1.00 0.0715 Uiso H H4 0.6527 0.0820 0.2028 1.00 0.0627 Uiso H H5 0.6614 0.2366 0.3140 1.00 0.0429 Uiso H H6 0.6022 0.3904 0.3767 1.00 0.0351 Uiso H H7 0.5867 0.4357 0.2984 1.00 0.0351 Uiso H H8 0.4703 0.3631 0.4489 1.00 0.0306 Uiso H H9 0.3609 0.3390 0.5525 1.00 0.0329 Uiso H H10 0.0950 0.4864 0.6269 1.00 0.0335 Uiso H H11 0.0499 0.6129 0.5779 1.00 0.0314 Uiso H H12 -0.0230 0.7246 0.5457 1.00 0.0372 Uiso H H13 -0.0012 0.7456 0.4549 1.00 0.0372 Uiso H H14 0.0455 0.8366 0.6842 1.00 0.0677 Uiso H H15 0.1361 0.9820 0.7656 1.00 0.0776 Uiso H H16 0.2381 1.0658 0.6941 1.00 0.0746 Uiso H H17 0.2638 0.9962 0.5390 1.00 0.1134 Uiso H H18 0.1697 0.8511 0.4560 1.00 0.0972 Uiso H H19 0.2188 0.8754 0.3077 1.00 0.0404 Uiso H H20 0.1080 0.9974 0.3884 1.00 0.0522 Uiso H H21 0.1597 1.1622 0.4219 1.00 0.0558 Uiso H H22 0.3196 1.2058 0.3705 1.00 0.0577 Uiso H H23 0.4277 1.0849 0.2847 1.00 0.0431 Uiso H H24 0.4479 0.9207 0.1983 1.00 0.0359 Uiso H H25 0.4577 0.8800 0.2801 1.00 0.0359 Uiso H H26 0.3496 0.8528 0.0839 1.00 0.0323 Uiso H H27 0.2667 0.7965 -0.0566 1.00 0.0336 Uiso H H28 0.0927 0.5424 -0.1487 1.00 0.0297 Uiso H H29 0.0805 0.4337 -0.0736 1.00 0.0264 Uiso H H30 0.0393 0.3216 -0.0232 1.00 0.0290 Uiso H H31 0.0769 0.3231 0.0745 1.00 0.0290 Uiso H H32 0.2889 0.3644 -0.0443 1.00 0.0483 Uiso H H33 0.4139 0.2518 -0.1163 1.00 0.0538 Uiso H H34 0.3839 0.0857 -0.1344 1.00 0.0453 Uiso H H35 0.2311 0.0341 -0.0792 1.00 0.0425 Uiso H H36 0.1056 0.1461 -0.0096 1.00 0.0342 Uiso H H37 0.1850 0.2837 0.6385 1.00 0.0519 Uiso H H38 0.2741 0.3552 0.7021 1.00 0.0519 Uiso H H39 0.1545 0.3843 0.7084 1.00 0.0519 Uiso H H40 0.0820 0.6654 -0.2287 1.00 0.0445 Uiso H H41 0.1597 0.7594 -0.1950 1.00 0.0445 Uiso H H42 0.2041 0.6571 -0.2485 1.00 0.0445 Uiso H H43 0.6280 0.4571 0.1276 1.00 0.0681 Uiso H H44 0.5400 0.4407 0.0493 1.00 0.0681 Uiso H H45 0.6162 0.5355 0.0782 1.00 0.0681 Uiso H H46 0.4807 0.8128 0.5437 1.00 0.1180 Uiso H H47 0.5374 0.8667 0.4837 1.00 0.1180 Uiso H H48 0.4180 0.8862 0.5081 1.00 0.1180 Uiso H H49 0.1445 0.3133 0.3538 1.00 0.0475 Uiso H H50 0.0772 0.2596 0.2633 1.00 0.0475 Uiso H H51 0.2024 0.2666 0.2628 1.00 0.0475 Uiso H H52 -0.0643 0.7470 0.1858 1.00 0.0465 Uiso H H53 -0.0304 0.8158 0.2848 1.00 0.0465 Uiso H H54 0.0459 0.8071 0.2049 1.00 0.0465 Uiso H H55 -0.1945 0.9481 0.8749 1.00 0.1107 Uiso H H56 -0.1416 1.0531 0.9243 1.00 0.1107 Uiso H H57 -0.1375 1.0059 0.8183 1.00 0.1107 Uiso H 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 _atom_site_aniso_type_symbol Cu1 0.02048(9) 0.02165(9) 0.0328(1) 0.00739(8) 0.00462(8) 0.00566(7) Cu Cu2 0.02181(9) 0.02362(9) 0.02384(9) 0.00896(7) 0.00191(7) 0.00416(7) Cu Cu3 0.02264(9) 0.01848(8) 0.02955(9) 0.00298(8) -0.00040(8) 0.00288(7) Cu Cu4 0.02400(9) 0.01887(8) 0.02429(9) 0.00192(8) 0.00311(8) 0.00350(7) Cu O1 0.0211(5) 0.0224(5) 0.0248(5) 0.0041(4) 0.0019(4) 0.0040(4) O O2 0.0237(5) 0.0273(5) 0.0288(5) 0.0115(4) 0.0038(4) 0.0085(4) O O3 0.0307(6) 0.0230(5) 0.0263(5) -0.0034(5) -0.0005(5) 0.0058(4) O O4 0.0413(6) 0.0288(6) 0.0546(7) 0.0143(5) 0.0251(6) 0.0168(5) O O5 0.0300(6) 0.0302(6) 0.0666(7) 0.0088(5) 0.0187(6) 0.0198(5) O O6 0.0366(7) 0.0267(6) 0.0576(7) 0.0028(5) -0.0190(6) 0.0123(5) O O7 0.0504(7) 0.0215(5) 0.0399(6) 0.0070(5) -0.0178(6) 0.0032(5) O O8 0.0301(6) 0.0331(6) 0.0381(6) 0.0044(5) 0.0079(5) 0.0093(5) O O9 0.0425(7) 0.0224(5) 0.0307(6) 0.0042(5) 0.0070(5) 0.0068(4) O O10 0.0340(6) 0.0266(5) 0.0255(5) 0.0114(5) -0.0022(5) 0.0027(4) O O11 0.0288(6) 0.0271(6) 0.0320(6) 0.0064(5) -0.0033(5) 0.0006(5) O N1 0.0194(6) 0.0202(6) 0.0350(7) 0.0055(5) 0.0005(6) 0.0006(5) N N2 0.0264(7) 0.0266(6) 0.0266(6) 0.0121(6) 0.0023(6) 0.0041(5) N N3 0.0219(6) 0.0199(6) 0.0354(7) 0.0013(5) 0.0031(6) 0.0010(5) N N4 0.0215(6) 0.0184(6) 0.0283(6) 0.0026(5) 0.0057(5) 0.0018(5) N N5 0.074(1) 0.059(1) 0.065(1) 0.000(1) 0.019(1) 0.011(1) N C1 0.0308(8) 0.0226(7) 0.0345(8) 0.0043(7) 0.0056(7) 0.0052(6) C C2 0.072(1) 0.0266(9) 0.048(1) -0.001(1) -0.016(1) 0.0095(8) C C3 0.116(2) 0.042(1) 0.041(1) -0.019(1) -0.023(1) 0.0089(9) C C4 0.107(2) 0.026(1) 0.053(1) 0.001(1) 0.026(1) -0.0020(9) C C5 0.058(1) 0.029(1) 0.081(1) 0.0133(9) 0.026(1) 0.009(1) C C6 0.0328(9) 0.0268(8) 0.057(1) 0.0076(7) 0.0120(8) 0.0118(7) C C7 0.0203(7) 0.0268(8) 0.0411(9) 0.0079(7) 0.0008(7) 0.0000(7) C C8 0.0228(8) 0.0195(7) 0.0360(8) 0.0053(6) -0.0046(7) 0.0022(6) C C9 0.0217(7) 0.0206(7) 0.0318(8) 0.0020(6) -0.0029(7) 0.0024(6) C C10 0.0274(8) 0.0232(7) 0.0368(8) 0.0040(7) -0.0057(7) 0.0071(6) C C11 0.0311(9) 0.0325(8) 0.0359(8) 0.0025(7) -0.0025(7) 0.0137(6) C C12 0.0279(8) 0.0283(8) 0.0317(8) 0.0025(7) -0.0003(7) 0.0053(6) C C13 0.0245(8) 0.0256(7) 0.0248(7) 0.0046(6) -0.0022(6) 0.0045(6) C C14 0.0223(7) 0.0222(7) 0.0248(7) 0.0040(6) -0.0035(6) 0.0019(6) C C15 0.0254(8) 0.0299(8) 0.0261(8) 0.0086(7) 0.0023(7) 0.0024(6) C C16 0.0342(8) 0.0356(8) 0.0324(8) 0.0204(7) 0.0095(7) 0.0094(6) C C17 0.050(1) 0.0306(8) 0.0301(8) 0.0215(7) 0.0083(8) 0.0078(6) C C18 0.052(1) 0.089(2) 0.034(1) -0.013(1) 0.003(1) 0.009(1) C C19 0.062(1) 0.096(2) 0.035(1) -0.009(1) 0.004(1) -0.003(1) C C20 0.108(2) 0.040(1) 0.045(1) 0.006(1) -0.012(1) 0.000(1) C C21 0.199(3) 0.056(1) 0.047(1) -0.049(2) 0.000(2) 0.013(1) C C22 0.181(3) 0.041(1) 0.035(1) -0.033(2) 0.010(2) 0.0054(9) C C23 0.041(1) 0.0269(8) 0.0446(9) 0.0106(7) 0.0090(8) 0.0139(6) C C24 0.046(1) 0.047(1) 0.053(1) 0.0196(9) 0.0135(9) 0.0187(8) C C25 0.052(1) 0.036(1) 0.054(1) 0.0213(9) -0.003(1) -0.0013(9) C C26 0.054(1) 0.0219(9) 0.069(1) 0.0080(9) -0.018(1) -0.0006(9) C C27 0.0341(9) 0.0266(8) 0.051(1) -0.0021(8) -0.0090(9) 0.0068(7) C C28 0.0317(8) 0.0220(7) 0.0255(7) 0.0033(7) -0.0042(7) 0.0049(6) C C29 0.0282(8) 0.0209(8) 0.0418(9) -0.0032(7) 0.0015(8) 0.0010(7) C C30 0.0261(8) 0.0226(7) 0.0377(8) 0.0013(7) 0.0069(7) 0.0070(6) C C31 0.0246(8) 0.0217(7) 0.0316(8) 0.0028(6) 0.0045(7) 0.0060(6) C C32 0.0309(8) 0.0277(8) 0.0346(8) 0.0023(7) 0.0065(7) 0.0118(6) C C33 0.0258(8) 0.0323(8) 0.0310(8) 0.0057(7) 0.0055(7) 0.0103(6) C C34 0.0233(8) 0.0281(8) 0.0270(7) 0.0054(7) 0.0052(6) 0.0044(6) C C35 0.0207(7) 0.0221(7) 0.0270(7) 0.0051(6) 0.0058(6) 0.0031(6) C C36 0.0203(7) 0.0228(7) 0.0256(7) 0.0041(6) 0.0066(6) 0.0037(6) C C37 0.0195(7) 0.0219(7) 0.0260(7) 0.0025(6) 0.0040(6) 0.0009(6) C C38 0.0256(8) 0.0195(7) 0.0305(8) 0.0000(6) 0.0065(7) 0.0032(6) C C39 0.0255(8) 0.0222(7) 0.0248(7) 0.0013(6) 0.0037(6) 0.0037(6) C C40 0.0369(9) 0.0221(8) 0.073(1) 0.0046(8) 0.0223(9) 0.0140(8) C C41 0.0385(9) 0.0338(9) 0.078(1) 0.0093(8) 0.0298(9) 0.0191(8) C C42 0.039(1) 0.0279(9) 0.053(1) 0.0109(8) 0.0138(9) 0.0055(8) C C43 0.043(1) 0.0195(8) 0.051(1) 0.0015(8) 0.0052(9) 0.0072(7) C C44 0.0312(9) 0.0237(7) 0.0377(8) -0.0010(7) 0.0063(7) 0.0088(6) C C45 0.047(1) 0.052(1) 0.053(1) 0.0110(9) 0.0065(9) 0.0301(7) C C46 0.043(1) 0.0456(9) 0.0363(9) -0.0023(9) -0.0019(8) 0.0199(7) C C47 0.0283(8) 0.0353(8) 0.052(1) 0.0086(7) 0.0141(8) 0.0185(7) C C48 0.064(1) 0.050(1) 0.082(1) 0.028(1) 0.0479(9) 0.0315(9) C C49 0.053(1) 0.0284(9) 0.053(1) 0.0022(9) -0.0250(9) 0.0063(8) C C50 0.192(2) 0.036(1) 0.092(1) 0.016(1) -0.099(1) -0.004(1) C C51 0.0299(8) 0.0260(8) 0.0313(8) -0.0048(7) -0.0026(7) 0.0086(6) C C52 0.053(1) 0.0322(8) 0.048(1) 0.0035(9) 0.0072(9) 0.0183(7) C C53 0.0231(7) 0.0284(7) 0.0297(8) 0.0071(6) 0.0051(6) 0.0088(6) C C54 0.056(1) 0.0327(8) 0.0370(9) 0.0151(8) -0.0072(9) 0.0110(7) C C55 0.086(2) 0.052(1) 0.037(1) -0.005(1) 0.010(1) 0.0115(9) C C56 0.116(2) 0.119(2) 0.076(2) 0.038(2) -0.026(2) 0.034(1) C _refine_special_details ;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^) \s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^ P = 0.0400 ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 13996 _refine_ls_number_parameters 685 _refine_ls_number_constraints 0 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.047 _refine_ls_R_factor_obs 0.047 _refine_ls_wR_factor_obs 0.080 _conventional_R1_(I>2\s(I)) 0.028 _reflections_with_I>2\s(I) 11002 _refine_ls_shift/esd_max 0.002 _refine_ls_shift/esd_mean 0.000 _refine_ls_goodness_of_fit_all 1.069 _refine_ls_goodness_of_fit_obs 1.069 _refine_diff_density_max 0.494 _refine_diff_density_min -.449 _refine_diff_density_esd 0.124 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O1 1.937(1) 1_555 1_555 yes Cu1 O2 1.983(1) 1_555 1_555 yes Cu1 O4 1.917(1) 1_555 1_555 yes Cu1 O6 2.274(1) 1_555 1_555 yes Cu1 N1 2.000(2) 1_555 1_555 yes Cu2 O1 1.910(1) 1_555 1_555 yes Cu2 O2 1.974(1) 1_555 1_555 yes Cu2 O10 1.932(1) 1_555 1_555 yes Cu2 N2 1.976(1) 1_555 1_555 yes Cu3 O1 1.924(1) 1_555 1_555 yes Cu3 O3 1.987(1) 1_555 1_555 yes Cu3 O5 2.221(1) 1_555 1_555 yes Cu3 O7 1.926(1) 1_555 1_555 yes Cu3 N3 1.998(2) 1_555 1_555 yes Cu4 O1 1.920(1) 1_555 1_555 yes Cu4 O3 1.968(1) 1_555 1_555 yes Cu4 O9 1.927(1) 1_555 1_555 yes Cu4 N4 1.963(1) 1_555 1_555 yes O2 C14 1.314(2) 1_555 1_555 yes O3 C36 1.310(2) 1_555 1_555 yes O4 C47 1.276(3) 1_555 1_555 yes O5 C47 1.236(2) 1_555 1_555 yes O6 C49 1.236(2) 1_555 1_555 yes O7 C49 1.272(3) 1_555 1_555 yes O8 C51 1.238(2) 1_555 1_555 yes O9 C51 1.274(2) 1_555 1_555 yes O10 C53 1.276(2) 1_555 1_555 yes O11 C53 1.237(2) 1_555 1_555 yes N1 C7 1.485(2) 1_555 1_555 yes N1 C8 1.281(3) 1_555 1_555 yes N2 C15 1.283(3) 1_555 1_555 yes N2 C16 1.487(2) 1_555 1_555 yes N3 C29 1.479(2) 1_555 1_555 yes N3 C30 1.281(2) 1_555 1_555 yes N4 C37 1.285(2) 1_555 1_555 yes N4 C38 1.475(2) 1_555 1_555 yes N5 C55 1.132(4) 1_555 1_555 yes C1 C2 1.387(3) 1_555 1_555 yes C1 C6 1.382(3) 1_555 1_555 yes C1 C7 1.515(2) 1_555 1_555 yes C2 C3 1.395(3) 1_555 1_555 yes C2 H1 0.970 1_555 1_555 yes C3 C4 1.390(4) 1_555 1_555 yes C3 H2 0.970 1_555 1_555 yes C4 C5 1.347(4) 1_555 1_555 yes C4 H3 0.970 1_555 1_555 yes C5 C6 1.389(3) 1_555 1_555 yes C5 H4 0.970 1_555 1_555 yes C6 H5 0.970 1_555 1_555 yes C7 H6 0.970 1_555 1_555 yes C7 H7 0.970 1_555 1_555 yes C8 C9 1.455(2) 1_555 1_555 yes C8 H8 0.970 1_555 1_555 yes C9 C10 1.399(3) 1_555 1_555 yes C9 C14 1.413(3) 1_555 1_555 yes C10 C11 1.380(3) 1_555 1_555 yes C10 H9 0.970 1_555 1_555 yes C11 C12 1.390(3) 1_555 1_555 yes C11 C45 1.517(3) 1_555 1_555 yes C12 C13 1.397(3) 1_555 1_555 yes C12 H10 0.970 1_555 1_555 yes C13 C14 1.415(2) 1_555 1_555 yes C13 C15 1.454(3) 1_555 1_555 yes C15 H11 0.970 1_555 1_555 yes C16 C17 1.506(2) 1_555 1_555 yes C16 H12 0.970 1_555 1_555 yes C16 H13 0.970 1_555 1_555 yes C17 C18 1.366(3) 1_555 1_555 yes C17 C22 1.383(4) 1_555 1_555 yes C18 C19 1.377(4) 1_555 1_555 yes C18 H14 0.970 1_555 1_555 yes C19 C20 1.332(4) 1_555 1_555 yes C19 H15 0.970 1_555 1_555 yes C20 C21 1.374(4) 1_555 1_555 yes C20 H16 0.970 1_555 1_555 yes C21 C22 1.386(4) 1_555 1_555 yes C21 H17 0.970 1_555 1_555 yes C22 H18 0.970 1_555 1_555 yes C23 C24 1.388(3) 1_555 1_555 yes C23 C28 1.390(3) 1_555 1_555 yes C23 H19 0.970 1_555 1_555 yes C24 C25 1.377(3) 1_555 1_555 yes C24 H20 0.970 1_555 1_555 yes C25 C26 1.375(3) 1_555 1_555 yes C25 H21 0.970 1_555 1_555 yes C26 C27 1.386(3) 1_555 1_555 yes C26 H22 0.970 1_555 1_555 yes C27 C28 1.386(3) 1_555 1_555 yes C27 H23 0.970 1_555 1_555 yes C28 C29 1.507(2) 1_555 1_555 yes C29 H24 0.970 1_555 1_555 yes C29 H25 0.970 1_555 1_555 yes C30 C31 1.449(2) 1_555 1_555 yes C30 H26 0.970 1_555 1_555 yes C31 C32 1.405(3) 1_555 1_555 yes C31 C36 1.417(3) 1_555 1_555 yes C32 C33 1.386(2) 1_555 1_555 yes C32 H27 0.970 1_555 1_555 yes C33 C34 1.381(3) 1_555 1_555 yes C33 C46 1.510(3) 1_555 1_555 yes C34 C35 1.399(3) 1_555 1_555 yes C34 H28 0.970 1_555 1_555 yes C35 C36 1.417(2) 1_555 1_555 yes C35 C37 1.448(2) 1_555 1_555 yes C37 H29 0.970 1_555 1_555 yes C38 C39 1.517(2) 1_555 1_555 yes C38 H30 0.970 1_555 1_555 yes C38 H31 0.970 1_555 1_555 yes C39 C40 1.377(3) 1_555 1_555 yes C39 C44 1.384(2) 1_555 1_555 yes C40 C41 1.393(3) 1_555 1_555 yes C40 H32 0.970 1_555 1_555 yes C41 C42 1.379(3) 1_555 1_555 yes C41 H33 0.970 1_555 1_555 yes C42 C43 1.374(3) 1_555 1_555 yes C42 H34 0.970 1_555 1_555 yes C43 C44 1.385(3) 1_555 1_555 yes C43 H35 0.970 1_555 1_555 yes C44 H36 0.970 1_555 1_555 yes C45 H37 0.978 1_555 1_555 yes C45 H38 0.971 1_555 1_555 yes C45 H39 0.973 1_555 1_555 yes C46 H40 0.972 1_555 1_555 yes C46 H41 0.978 1_555 1_555 yes C46 H42 0.976 1_555 1_555 yes C47 C48 1.513(3) 1_555 1_555 yes C48 H43 0.974 1_555 1_555 yes C48 H44 0.980 1_555 1_555 yes C48 H45 0.969 1_555 1_555 yes C49 C50 1.510(3) 1_555 1_555 yes C50 H46 0.970 1_555 1_555 yes C50 H47 0.986 1_555 1_555 yes C50 H48 0.972 1_555 1_555 yes C51 C52 1.515(3) 1_555 1_555 yes C52 H49 0.977 1_555 1_555 yes C52 H50 0.976 1_555 1_555 yes C52 H51 0.970 1_555 1_555 yes C53 C54 1.510(3) 1_555 1_555 yes C54 H52 0.968 1_555 1_555 yes C54 H53 0.974 1_555 1_555 yes C54 H54 0.979 1_555 1_555 yes C55 C56 1.436(5) 1_555 1_555 yes C56 H55 1.006 1_555 1_555 yes C56 H56 0.985 1_555 1_555 yes C56 H57 0.971 1_555 1_555 yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu1 O2 79.9(1) 1_555 1_555 1_555 yes O1 Cu1 O4 96.5(1) 1_555 1_555 1_555 yes O1 Cu1 O6 92.2(1) 1_555 1_555 1_555 yes O1 Cu1 N1 163.5(1) 1_555 1_555 1_555 yes O2 Cu1 O4 170.1(1) 1_555 1_555 1_555 yes O2 Cu1 O6 86.3(1) 1_555 1_555 1_555 yes O2 Cu1 N1 90.0(1) 1_555 1_555 1_555 yes O4 Cu1 O6 103.1(1) 1_555 1_555 1_555 yes O4 Cu1 N1 91.2(1) 1_555 1_555 1_555 yes O6 Cu1 N1 100.3(1) 1_555 1_555 1_555 yes O1 Cu2 O2 80.8(1) 1_555 1_555 1_555 yes O1 Cu2 O10 94.6(1) 1_555 1_555 1_555 yes O1 Cu2 N2 168.5(1) 1_555 1_555 1_555 yes O2 Cu2 O10 168.4(1) 1_555 1_555 1_555 yes O2 Cu2 N2 89.5(1) 1_555 1_555 1_555 yes O10 Cu2 N2 93.8(1) 1_555 1_555 1_555 yes O1 Cu3 O3 79.8(1) 1_555 1_555 1_555 yes O1 Cu3 O5 99.7(1) 1_555 1_555 1_555 yes O1 Cu3 O7 95.5(1) 1_555 1_555 1_555 yes O1 Cu3 N3 164.2(1) 1_555 1_555 1_555 yes O3 Cu3 O5 90.7(1) 1_555 1_555 1_555 yes O3 Cu3 O7 166.2(1) 1_555 1_555 1_555 yes O3 Cu3 N3 89.6(1) 1_555 1_555 1_555 yes O5 Cu3 O7 102.8(1) 1_555 1_555 1_555 yes O5 Cu3 N3 92.0(1) 1_555 1_555 1_555 yes O7 Cu3 N3 92.2(1) 1_555 1_555 1_555 yes O1 Cu4 O3 80.3(1) 1_555 1_555 1_555 yes O1 Cu4 O9 93.2(1) 1_555 1_555 1_555 yes O1 Cu4 N4 170.9(1) 1_555 1_555 1_555 yes O3 Cu4 O9 161.8(1) 1_555 1_555 1_555 yes O3 Cu4 N4 91.4(1) 1_555 1_555 1_555 yes O9 Cu4 N4 93.5(1) 1_555 1_555 1_555 yes Cu1 O1 Cu2 101.4(1) 1_555 1_555 1_555 yes Cu1 O1 Cu3 111.9(1) 1_555 1_555 1_555 yes Cu1 O1 Cu4 114.3(1) 1_555 1_555 1_555 yes Cu2 O1 Cu3 119.7(1) 1_555 1_555 1_555 yes Cu2 O1 Cu4 108.2(1) 1_555 1_555 1_555 yes Cu3 O1 Cu4 101.8(1) 1_555 1_555 1_555 yes Cu1 O2 Cu2 97.6(1) 1_555 1_555 1_555 yes Cu1 O2 C14 131.0(1) 1_555 1_555 1_555 yes Cu2 O2 C14 127.7(1) 1_555 1_555 1_555 yes Cu3 O3 Cu4 98.0(1) 1_555 1_555 1_555 yes Cu3 O3 C36 131.8(1) 1_555 1_555 1_555 yes Cu4 O3 C36 129.6(1) 1_555 1_555 1_555 yes Cu1 O4 C47 130.1(1) 1_555 1_555 1_555 yes Cu3 O5 C47 123.5(1) 1_555 1_555 1_555 yes Cu1 O6 C49 127.4(1) 1_555 1_555 1_555 yes Cu3 O7 C49 126.1(1) 1_555 1_555 1_555 yes Cu4 O9 C51 121.8(1) 1_555 1_555 1_555 yes Cu2 O10 C53 123.3(1) 1_555 1_555 1_555 yes Cu1 N1 C7 120.6(1) 1_555 1_555 1_555 yes Cu1 N1 C8 125.3(1) 1_555 1_555 1_555 yes C7 N1 C8 114.1(2) 1_555 1_555 1_555 yes Cu2 N2 C15 123.3(1) 1_555 1_555 1_555 yes Cu2 N2 C16 120.6(1) 1_555 1_555 1_555 yes C15 N2 C16 115.9(1) 1_555 1_555 1_555 yes Cu3 N3 C29 119.4(1) 1_555 1_555 1_555 yes Cu3 N3 C30 125.6(1) 1_555 1_555 1_555 yes C29 N3 C30 115.0(2) 1_555 1_555 1_555 yes Cu4 N4 C37 124.2(1) 1_555 1_555 1_555 yes Cu4 N4 C38 121.0(1) 1_555 1_555 1_555 yes C37 N4 C38 114.8(1) 1_555 1_555 1_555 yes C2 C1 C6 119.2(2) 1_555 1_555 1_555 yes C2 C1 C7 122.0(2) 1_555 1_555 1_555 yes C6 C1 C7 118.7(2) 1_555 1_555 1_555 yes C1 C2 C3 119.6(2) 1_555 1_555 1_555 yes C1 C2 H1 120.2 1_555 1_555 1_555 yes C3 C2 H1 120.2 1_555 1_555 1_555 yes C2 C3 C4 119.9(2) 1_555 1_555 1_555 yes C2 C3 H2 120.0 1_555 1_555 1_555 yes C4 C3 H2 120.0 1_555 1_555 1_555 yes C3 C4 C5 120.3(2) 1_555 1_555 1_555 yes C3 C4 H3 119.9 1_555 1_555 1_555 yes C5 C4 H3 119.9 1_555 1_555 1_555 yes C4 C5 C6 120.4(2) 1_555 1_555 1_555 yes C4 C5 H4 119.8 1_555 1_555 1_555 yes C6 C5 H4 119.8 1_555 1_555 1_555 yes C1 C6 C5 120.6(2) 1_555 1_555 1_555 yes C1 C6 H5 119.7 1_555 1_555 1_555 yes C5 C6 H5 119.7 1_555 1_555 1_555 yes N1 C7 C1 113.4(1) 1_555 1_555 1_555 yes N1 C7 H6 108.5 1_555 1_555 1_555 yes N1 C7 H7 108.5 1_555 1_555 1_555 yes C1 C7 H6 108.5 1_555 1_555 1_555 yes C1 C7 H7 108.5 1_555 1_555 1_555 yes H6 C7 H7 109.5 1_555 1_555 1_555 yes N1 C8 C9 127.8(2) 1_555 1_555 1_555 yes N1 C8 H8 116.1 1_555 1_555 1_555 yes C9 C8 H8 116.1 1_555 1_555 1_555 yes C8 C9 C10 116.2(2) 1_555 1_555 1_555 yes C8 C9 C14 123.8(2) 1_555 1_555 1_555 yes C10 C9 C14 120.1(2) 1_555 1_555 1_555 yes C9 C10 C11 122.4(2) 1_555 1_555 1_555 yes C9 C10 H9 118.8 1_555 1_555 1_555 yes C11 C10 H9 118.8 1_555 1_555 1_555 yes C10 C11 C12 117.7(2) 1_555 1_555 1_555 yes C10 C11 C45 120.7(2) 1_555 1_555 1_555 yes C12 C11 C45 121.5(2) 1_555 1_555 1_555 yes C11 C12 C13 121.9(2) 1_555 1_555 1_555 yes C11 C12 H10 119.1 1_555 1_555 1_555 yes C13 C12 H10 119.1 1_555 1_555 1_555 yes C12 C13 C14 120.4(2) 1_555 1_555 1_555 yes C12 C13 C15 116.6(2) 1_555 1_555 1_555 yes C14 C13 C15 122.7(2) 1_555 1_555 1_555 yes O2 C14 C9 121.0(1) 1_555 1_555 1_555 yes O2 C14 C13 121.3(2) 1_555 1_555 1_555 yes C9 C14 C13 117.6(2) 1_555 1_555 1_555 yes N2 C15 C13 127.3(2) 1_555 1_555 1_555 yes N2 C15 H11 116.3 1_555 1_555 1_555 yes C13 C15 H11 116.3 1_555 1_555 1_555 yes N2 C16 C17 111.2(1) 1_555 1_555 1_555 yes N2 C16 H12 109.0 1_555 1_555 1_555 yes N2 C16 H13 109.0 1_555 1_555 1_555 yes C17 C16 H12 109.0 1_555 1_555 1_555 yes C17 C16 H13 109.0 1_555 1_555 1_555 yes H12 C16 H13 109.5 1_555 1_555 1_555 yes C16 C17 C18 121.8(2) 1_555 1_555 1_555 yes C16 C17 C22 122.3(2) 1_555 1_555 1_555 yes C18 C17 C22 115.9(2) 1_555 1_555 1_555 yes C17 C18 C19 122.4(3) 1_555 1_555 1_555 yes C17 C18 H14 118.8 1_555 1_555 1_555 yes C19 C18 H14 118.8 1_555 1_555 1_555 yes C18 C19 C20 120.7(2) 1_555 1_555 1_555 yes C18 C19 H15 119.6 1_555 1_555 1_555 yes C20 C19 H15 119.6 1_555 1_555 1_555 yes C19 C20 C21 119.6(2) 1_555 1_555 1_555 yes C19 C20 H16 120.2 1_555 1_555 1_555 yes C21 C20 H16 120.2 1_555 1_555 1_555 yes C20 C21 C22 119.3(3) 1_555 1_555 1_555 yes C20 C21 H17 120.4 1_555 1_555 1_555 yes C22 C21 H17 120.4 1_555 1_555 1_555 yes C17 C22 C21 122.0(2) 1_555 1_555 1_555 yes C17 C22 H18 119.0 1_555 1_555 1_555 yes C21 C22 H18 119.0 1_555 1_555 1_555 yes C24 C23 C28 120.0(2) 1_555 1_555 1_555 yes C24 C23 H19 120.0 1_555 1_555 1_555 yes C28 C23 H19 120.0 1_555 1_555 1_555 yes C23 C24 C25 120.4(2) 1_555 1_555 1_555 yes C23 C24 H20 119.8 1_555 1_555 1_555 yes C25 C24 H20 119.8 1_555 1_555 1_555 yes C24 C25 C26 119.8(2) 1_555 1_555 1_555 yes C24 C25 H21 120.1 1_555 1_555 1_555 yes C26 C25 H21 120.1 1_555 1_555 1_555 yes C25 C26 C27 120.3(2) 1_555 1_555 1_555 yes C25 C26 H22 119.9 1_555 1_555 1_555 yes C27 C26 H22 119.9 1_555 1_555 1_555 yes C26 C27 C28 120.4(2) 1_555 1_555 1_555 yes C26 C27 H23 119.8 1_555 1_555 1_555 yes C28 C27 H23 119.8 1_555 1_555 1_555 yes C23 C28 C27 119.1(2) 1_555 1_555 1_555 yes C23 C28 C29 122.4(2) 1_555 1_555 1_555 yes C27 C28 C29 118.5(2) 1_555 1_555 1_555 yes N3 C29 C28 112.7(1) 1_555 1_555 1_555 yes N3 C29 H24 108.7 1_555 1_555 1_555 yes N3 C29 H25 108.7 1_555 1_555 1_555 yes C28 C29 H24 108.7 1_555 1_555 1_555 yes C28 C29 H25 108.7 1_555 1_555 1_555 yes H24 C29 H25 109.5 1_555 1_555 1_555 yes N3 C30 C31 128.0(2) 1_555 1_555 1_555 yes N3 C30 H26 116.0 1_555 1_555 1_555 yes C31 C30 H26 116.0 1_555 1_555 1_555 yes C30 C31 C32 116.9(2) 1_555 1_555 1_555 yes C30 C31 C36 123.5(2) 1_555 1_555 1_555 yes C32 C31 C36 119.6(1) 1_555 1_555 1_555 yes C31 C32 C33 122.5(2) 1_555 1_555 1_555 yes C31 C32 H27 118.7 1_555 1_555 1_555 yes C33 C32 H27 118.7 1_555 1_555 1_555 yes C32 C33 C34 117.4(2) 1_555 1_555 1_555 yes C32 C33 C46 121.5(2) 1_555 1_555 1_555 yes C34 C33 C46 121.1(1) 1_555 1_555 1_555 yes C33 C34 C35 122.7(1) 1_555 1_555 1_555 yes C33 C34 H28 118.6 1_555 1_555 1_555 yes C35 C34 H28 118.6 1_555 1_555 1_555 yes C34 C35 C36 119.8(2) 1_555 1_555 1_555 yes C34 C35 C37 116.1(1) 1_555 1_555 1_555 yes C36 C35 C37 123.9(2) 1_555 1_555 1_555 yes O3 C36 C31 121.0(1) 1_555 1_555 1_555 yes O3 C36 C35 121.1(2) 1_555 1_555 1_555 yes C31 C36 C35 117.9(2) 1_555 1_555 1_555 yes N4 C37 C35 127.6(1) 1_555 1_555 1_555 yes N4 C37 H29 116.2 1_555 1_555 1_555 yes C35 C37 H29 116.2 1_555 1_555 1_555 yes N4 C38 C39 111.9(1) 1_555 1_555 1_555 yes N4 C38 H30 108.9 1_555 1_555 1_555 yes N4 C38 H31 108.9 1_555 1_555 1_555 yes C39 C38 H30 108.9 1_555 1_555 1_555 yes C39 C38 H31 108.9 1_555 1_555 1_555 yes H30 C38 H31 109.5 1_555 1_555 1_555 yes C38 C39 C40 122.9(2) 1_555 1_555 1_555 yes C38 C39 C44 118.5(2) 1_555 1_555 1_555 yes C40 C39 C44 118.4(2) 1_555 1_555 1_555 yes C39 C40 C41 121.2(2) 1_555 1_555 1_555 yes C39 C40 H32 119.4 1_555 1_555 1_555 yes C41 C40 H32 119.4 1_555 1_555 1_555 yes C40 C41 C42 119.5(2) 1_555 1_555 1_555 yes C40 C41 H33 120.2 1_555 1_555 1_555 yes C42 C41 H33 120.2 1_555 1_555 1_555 yes C41 C42 C43 119.7(2) 1_555 1_555 1_555 yes C41 C42 H34 120.2 1_555 1_555 1_555 yes C43 C42 H34 120.2 1_555 1_555 1_555 yes C42 C43 C44 120.5(2) 1_555 1_555 1_555 yes C42 C43 H35 119.8 1_555 1_555 1_555 yes C44 C43 H35 119.8 1_555 1_555 1_555 yes C39 C44 C43 120.6(2) 1_555 1_555 1_555 yes C39 C44 H36 119.7 1_555 1_555 1_555 yes C43 C44 H36 119.7 1_555 1_555 1_555 yes C11 C45 H37 111.4 1_555 1_555 1_555 yes C11 C45 H38 109.2 1_555 1_555 1_555 yes C11 C45 H39 109.1 1_555 1_555 1_555 yes H37 C45 H38 109.1 1_555 1_555 1_555 yes H37 C45 H39 109.0 1_555 1_555 1_555 yes H38 C45 H39 109.1 1_555 1_555 1_555 yes C33 C46 H40 111.6 1_555 1_555 1_555 yes C33 C46 H41 109.5 1_555 1_555 1_555 yes C33 C46 H42 109.5 1_555 1_555 1_555 yes H40 C46 H41 108.9 1_555 1_555 1_555 yes H40 C46 H42 109.1 1_555 1_555 1_555 yes H41 C46 H42 108.3 1_555 1_555 1_555 yes O4 C47 O5 126.2(2) 1_555 1_555 1_555 yes O4 C47 C48 113.5(2) 1_555 1_555 1_555 yes O5 C47 C48 120.4(2) 1_555 1_555 1_555 yes C47 C48 H43 110.5 1_555 1_555 1_555 yes C47 C48 H44 109.5 1_555 1_555 1_555 yes C47 C48 H45 110.2 1_555 1_555 1_555 yes H43 C48 H44 108.5 1_555 1_555 1_555 yes H43 C48 H45 109.3 1_555 1_555 1_555 yes H44 C48 H45 108.8 1_555 1_555 1_555 yes O6 C49 O7 127.0(2) 1_555 1_555 1_555 yes O6 C49 C50 118.4(2) 1_555 1_555 1_555 yes O7 C49 C50 114.6(2) 1_555 1_555 1_555 yes C49 C50 H46 110.2 1_555 1_555 1_555 yes C49 C50 H47 110.3 1_555 1_555 1_555 yes C49 C50 H48 111.0 1_555 1_555 1_555 yes H46 C50 H47 108.1 1_555 1_555 1_555 yes H46 C50 H48 109.2 1_555 1_555 1_555 yes H47 C50 H48 108.0 1_555 1_555 1_555 yes O8 C51 O9 126.0(2) 1_555 1_555 1_555 yes O8 C51 C52 120.0(2) 1_555 1_555 1_555 yes O9 C51 C52 113.9(1) 1_555 1_555 1_555 yes C51 C52 H49 110.4 1_555 1_555 1_555 yes C51 C52 H50 109.8 1_555 1_555 1_555 yes C51 C52 H51 110.2 1_555 1_555 1_555 yes H49 C52 H50 108.5 1_555 1_555 1_555 yes H49 C52 H51 109.0 1_555 1_555 1_555 yes H50 C52 H51 109.0 1_555 1_555 1_555 yes O10 C53 O11 125.4(2) 1_555 1_555 1_555 yes O10 C53 C54 115.2 1_555 1_555 1_555 yes O11 C53 C54 119.4(2) 1_555 1_555 1_555 yes C53 C54 H52 111.4 1_555 1_555 1_555 yes C53 C54 H53 109.3 1_555 1_555 1_555 yes C53 C54 H54 109.2 1_555 1_555 1_555 yes H52 C54 H53 109.5 1_555 1_555 1_555 yes H52 C54 H54 109.1 1_555 1_555 1_555 yes H53 C54 H54 108.3 1_555 1_555 1_555 yes N5 C55 C56 178.5(3) 1_555 1_555 1_555 yes C55 C56 H55 110.7 1_555 1_555 1_555 yes C55 C56 H56 112.5 1_555 1_555 1_555 yes C55 C56 H57 113.4 1_555 1_555 1_555 yes H55 C56 H56 105.3 1_555 1_555 1_555 yes H55 C56 H57 106.4 1_555 1_555 1_555 yes H56 C56 H57 108.2 1_555 1_555 1_555 yes data_compound_3 _database_code_depnum_ccdc_archive 'CCDC 724023' _audit_creation_date 07-11-13 _audit_creation_method 'from The Personal SDP version 2.1.1' _chemical_formula_sum 'C58 H50 Cu4 F12 N4 O11' _chemical_formula_weight 1461.21 _computing_data_collection 'SMART (Bruker)' _computing_cell_refinement 'SMART (Bruker)' _computing_data_reduction 'SAINT (Bruker)' _computing_structure_solution ; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP ; _computing_structure_refinement ; Full-matrix least-squares (The Personal SDP, 1991) ; _cell_length_a 12.5687(7) _cell_length_b 15.4115(9) _cell_length_c 17.0077(10) _cell_angle_alpha 111.009(1) _cell_angle_beta 96.640(1) _cell_angle_gamma 95.800(1) _cell_volume 3018.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 296 _cell_measurement_reflns_used 8087 _cell_measurement_theta_min 3 _cell_measurement_theta_max 28 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _exptl_crystal_description prism _exptl_crystal_colour green _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 1.608 _exptl_crystal_F_000 1476 _exptl_absorpt_coefficient_mu 1.490 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; SADABS ; _exptl_absorpt_correction_T_min 0.833 _exptl_absorpt_correction_T_max 1.000 _diffrn_ambient_temperature 296 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'SMART CCD area detector' _diffrn_measurement_device 'SMART (Bruker)' _diffrn_measurement_method omega _diffrn_standards_number 247 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number_total 36534 _diffrn_reflns_number_independent 14676 _R_int 0.0314 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 28.00 _total_number_of_frames 2460 _time_per_frame_seconds 25 _frame_width_degrees 0.30 _detector_sample_distance_cm 6.00 _diffrn_reflns_reduction_process SAINT loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu 0 8 0.2630 1.2660 'International Tables Vol IV Table 2.2A' F 0 24 0.0140 0.0100 'International Tables Vol IV Table 2.2A' O 0 22 0.0080 0.0060 'International Tables Vol IV Table 2.2A' N 0 8 0.0040 0.0030 'International Tables Vol IV Table 2.2A' C 0 116 0.0020 0.0020 'International Tables Vol IV Table 2.2A' H 0 100 0.0000 0.0000 'International Tables Vol IV Table 2.2A' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol Cu1 -0.32599(3) 0.49125(3) 0.17123(2) 1.00 0.0416(2) Uani Cu Cu2 -0.24546(3) 0.30872(3) 0.15305(2) 1.00 0.0438(2) Uani Cu Cu3 -0.38944(3) 0.40478(3) 0.30503(2) 1.00 0.0419(2) Uani Cu Cu4 -0.15656(3) 0.48346(3) 0.32023(2) 1.00 0.0448(2) Uani Cu F1 0.0132(2) 0.7193(2) 0.0827(2) 1.00 0.129(2) Uani F F2 0.0455(2) 0.7376(2) 0.2111(2) 1.00 0.130(2) Uani F F3 0.0697(2) 0.8547(2) 0.1750(3) 1.00 0.168(2) Uani F F4 -0.5726(4) 0.0203(3) 0.0815(2) 1.00 0.208(3) Uani F F5 -0.5232(3) -0.0831(2) 0.1075(2) 1.00 0.165(2) Uani F F6 -0.4117(3) 0.0256(3) 0.1154(2) 1.00 0.293(2) Uani F F7 0.0437(3) 0.1023(3) 0.3170(2) 1.00 0.227(3) Uani F F8 0.1728(4) 0.0550(2) 0.2703(3) 1.00 0.244(3) Uani F F9 0.1823(3) 0.1944(2) 0.3264(2) 1.00 0.195(2) Uani F F10 0.3131(3) 0.9127(2) 0.4532(3) 1.00 0.213(3) Uani F F11 0.2439(4) 0.9857(3) 0.5499(3) 1.00 0.217(3) Uani F F12 0.2211(4) 1.0141(2) 0.4480(3) 1.00 0.256(3) Uani F O1 -0.2830(2) 0.4188(1) 0.2365(1) 1.00 0.0394(9) Uani O O2 -0.2896(2) 0.3796(1) 0.0808(1) 1.00 0.048(1) Uani O O3 -0.2629(2) 0.4720(2) 0.3940(1) 1.00 0.048(1) Uani O O4 -0.5063(2) 0.4193(2) 0.1312(1) 1.00 0.061(1) Uani O O5 -0.5010(2) 0.3298(2) 0.2088(1) 1.00 0.055(1) Uani O O6 -0.3248(2) 0.6053(2) 0.2698(1) 1.00 0.056(1) Uani O O7 -0.4419(2) 0.5536(2) 0.3381(2) 1.00 0.065(1) Uani O O8 -0.2493(2) 0.2376(2) 0.2256(1) 1.00 0.056(1) Uani O O9 -0.1227(2) 0.3361(2) 0.3322(2) 1.00 0.064(1) Uani O O10 -0.0702(2) 0.3721(2) 0.1605(2) 1.00 0.095(2) Uani O O11 -0.0791(2) 0.5167(2) 0.2389(2) 1.00 0.093(2) Uani O N1 -0.3548(2) 0.5523(2) 0.0885(2) 1.00 0.044(1) Uani N N2 -0.2294(2) 0.2001(2) 0.0507(2) 1.00 0.050(1) Uani N N3 -0.4637(2) 0.3694(2) 0.3895(2) 1.00 0.040(1) Uani N N4 -0.0537(2) 0.5707(2) 0.4206(2) 1.00 0.042(1) Uani N C1 -0.2979(3) 0.3578(2) -0.0019(2) 1.00 0.045(1) Uani C C2 -0.3291(3) 0.4228(2) -0.0382(2) 1.00 0.047(2) Uani C C3 -0.3361(3) 0.3978(3) -0.1274(2) 1.00 0.061(2) Uani C C4 -0.3159(3) 0.3124(3) -0.1798(2) 1.00 0.072(2) Uani C C5 -0.2881(3) 0.2494(3) -0.1437(2) 1.00 0.066(2) Uani C C6 -0.2778(3) 0.2697(2) -0.0557(2) 1.00 0.049(2) Uani C C7 -0.3565(3) 0.5130(2) 0.0079(2) 1.00 0.049(2) Uani C C8 -0.3891(3) 0.6462(2) 0.1172(2) 1.00 0.056(2) Uani C C9 -0.2954(3) 0.7254(2) 0.1494(2) 1.00 0.056(2) Uani C C10 -0.1909(3) 0.7146(2) 0.1418(2) 1.00 0.058(2) Uani C C11 -0.1094(3) 0.7915(3) 0.1676(3) 1.00 0.071(2) Uani C C12 -0.1342(4) 0.8805(3) 0.2022(3) 1.00 0.104(3) Uani C C13 -0.2406(5) 0.8915(3) 0.2114(4) 1.00 0.132(4) Uani C C14 -0.3203(4) 0.8149(3) 0.1856(3) 1.00 0.099(3) Uani C C15 -0.2471(3) 0.1973(2) -0.0266(2) 1.00 0.053(2) Uani C C16 -0.1971(3) 0.1148(2) 0.0613(2) 1.00 0.058(2) Uani C C17 -0.0766(3) 0.1257(2) 0.0908(3) 1.00 0.065(2) Uani C C18 -0.0384(3) 0.1216(3) 0.1683(3) 1.00 0.073(2) Uani C C19 0.0731(3) 0.1252(3) 0.1939(3) 1.00 0.090(2) Uani C C20 0.1429(4) 0.1331(3) 0.1405(4) 1.00 0.116(3) Uani C C21 0.1067(4) 0.1357(4) 0.0642(4) 1.00 0.125(3) Uani C C22 -0.0044(4) 0.1332(3) 0.0385(3) 1.00 0.096(3) Uani C C23 -0.5294(3) 0.1516(2) 0.2489(2) 1.00 0.050(2) Uani C C24 -0.5135(3) 0.0581(3) 0.2228(2) 1.00 0.059(2) Uani C C25 -0.5097(4) 0.0127(3) 0.2781(3) 1.00 0.080(2) Uani C C26 -0.5217(5) 0.0613(3) 0.3616(3) 1.00 0.103(3) Uani C C27 -0.5394(4) 0.1533(3) 0.3876(2) 1.00 0.078(2) Uani C C28 -0.5431(3) 0.2001(2) 0.3321(2) 1.00 0.045(1) Uani C C29 -0.5654(3) 0.3001(2) 0.3606(2) 1.00 0.047(2) Uani C C30 -0.4323(3) 0.4064(2) 0.4706(2) 1.00 0.040(1) Uani C C31 -0.3340(2) 0.4694(2) 0.5167(2) 1.00 0.040(1) Uani C C32 -0.3200(3) 0.4991(2) 0.6053(2) 1.00 0.044(1) Uani C C33 -0.2271(3) 0.5572(2) 0.6585(2) 1.00 0.047(2) Uani C C34 -0.1469(3) 0.5843(2) 0.6194(2) 1.00 0.046(2) Uani C C35 -0.1557(2) 0.5558(2) 0.5300(2) 1.00 0.039(1) Uani C C36 -0.2516(3) 0.4984(2) 0.4775(2) 1.00 0.040(1) Uani C C37 -0.0652(3) 0.5892(2) 0.4984(2) 1.00 0.044(1) Uani C C38 0.0481(3) 0.6195(2) 0.4083(2) 1.00 0.048(2) Uani C C39 0.0383(3) 0.7171(2) 0.4108(2) 1.00 0.046(2) Uani C C40 0.1301(3) 0.7835(2) 0.4356(2) 1.00 0.057(2) Uani C C41 0.1251(4) 0.8735(3) 0.4381(2) 1.00 0.072(2) Uani C C42 0.0286(4) 0.8992(3) 0.4158(3) 1.00 0.085(2) Uani C C43 -0.0641(4) 0.8316(3) 0.3885(3) 1.00 0.087(2) Uani C C44 -0.0595(3) 0.7424(3) 0.3868(3) 1.00 0.068(2) Uani C C45 -0.3210(5) 0.2882(4) -0.2755(3) 1.00 0.118(3) Uani C C46 0.0030(4) 0.7754(3) 0.1582(3) 1.00 0.090(2) Uani C C47 0.1183(5) 0.1231(4) 0.2777(4) 1.00 0.130(4) Uani C C48 -0.4939(5) 0.0087(3) 0.1343(3) 1.00 0.100(3) Uani C C49 -0.2157(3) 0.5895(3) 0.7543(2) 1.00 0.068(2) Uani C C50 0.2295(5) 0.9411(3) 0.4688(3) 1.00 0.142(3) Uani C C51 -0.5333(3) 0.3472(2) 0.1429(2) 1.00 0.049(2) Uani C C52 -0.6102(4) 0.2680(3) 0.0751(2) 1.00 0.091(2) Uani C C53 -0.3833(3) 0.6152(2) 0.3281(2) 1.00 0.054(2) Uani C C54 -0.3729(4) 0.7158(3) 0.3910(3) 1.00 0.097(3) Uani C C55 -0.1913(3) 0.2662(2) 0.3001(2) 1.00 0.054(2) Uani C C56 -0.2152(4) 0.2036(3) 0.3490(2) 1.00 0.089(2) Uani C C57 -0.0534(3) 0.4608(3) 0.1793(3) 1.00 0.071(2) Uani C C58 0.0050(4) 0.4869(3) 0.1172(3) 1.00 0.090(2) Uani C H1 -0.3559 0.4427 -0.1522 1.00 0.0675 Uiso H H2 -0.2751 0.1882 -0.1807 1.00 0.0720 Uiso H H3 -0.3791 0.5489 -0.0260 1.00 0.0540 Uiso H H4 -0.4307 0.6516 0.1629 1.00 0.0618 Uiso H H5 -0.4343 0.6518 0.0696 1.00 0.0618 Uiso H H6 -0.1727 0.6518 0.1177 1.00 0.0639 Uiso H H7 -0.0781 0.9349 0.2198 1.00 0.1145 Uiso H H8 -0.2590 0.9542 0.2365 1.00 0.1445 Uiso H H9 -0.3944 0.8235 0.1929 1.00 0.1087 Uiso H H10 -0.2386 0.1388 -0.0708 1.00 0.0587 Uiso H H11 -0.2170 0.0623 0.0070 1.00 0.0645 Uiso H H12 -0.2355 0.1020 0.1033 1.00 0.0645 Uiso H H13 -0.0890 0.1162 0.2058 1.00 0.0805 Uiso H H14 0.2201 0.1370 0.1579 1.00 0.1287 Uiso H H15 0.1576 0.1394 0.0264 1.00 0.1378 Uiso H H16 -0.0297 0.1367 -0.0162 1.00 0.1065 Uiso H H17 -0.5309 0.1830 0.2086 1.00 0.0556 Uiso H H18 -0.4987 -0.0526 0.2593 1.00 0.0877 Uiso H H19 -0.5175 0.0303 0.4022 1.00 0.1130 Uiso H H20 -0.5495 0.1858 0.4461 1.00 0.0866 Uiso H H21 -0.6080 0.3084 0.3132 1.00 0.0520 Uiso H H22 -0.6061 0.3116 0.4075 1.00 0.0520 Uiso H H23 -0.4808 0.3898 0.5052 1.00 0.0446 Uiso H H24 -0.3774 0.4786 0.6311 1.00 0.0488 Uiso H H25 -0.0816 0.6249 0.6550 1.00 0.0508 Uiso H H26 -0.0057 0.6307 0.5412 1.00 0.0482 Uiso H H27 0.0658 0.5826 0.3533 1.00 0.0527 Uiso H H28 0.1060 0.6241 0.4532 1.00 0.0527 Uiso H H29 0.1995 0.7668 0.4516 1.00 0.0627 Uiso H H30 0.0248 0.9629 0.4189 1.00 0.0934 Uiso H H31 -0.1328 0.8479 0.3705 1.00 0.0958 Uiso H H32 -0.1252 0.6967 0.3686 1.00 0.0753 Uiso H H33 -0.3576 0.3329 -0.2945 1.00 0.1248 Uiso H H34 -0.2464 0.2933 -0.2885 1.00 0.1248 Uiso H H35 -0.3577 0.2255 -0.3080 1.00 0.1248 Uiso H H36 -0.2838 0.6082 0.7718 1.00 0.0758 Uiso H H37 -0.2011 0.5379 0.7737 1.00 0.0758 Uiso H H38 -0.1580 0.6418 0.7828 1.00 0.0758 Uiso H H39 -0.5712 0.2354 0.0298 1.00 0.0978 Uiso H H40 -0.6412 0.2222 0.0972 1.00 0.0978 Uiso H H41 -0.6710 0.2898 0.0492 1.00 0.0978 Uiso H H42 -0.3560 0.7601 0.3619 1.00 0.1060 Uiso H H43 -0.4381 0.7300 0.4148 1.00 0.1060 Uiso H H44 -0.3123 0.7306 0.4383 1.00 0.1060 Uiso H H45 -0.1508 0.1846 0.3708 1.00 0.0966 Uiso H H46 -0.2500 0.2380 0.3984 1.00 0.0966 Uiso H H47 -0.2669 0.1478 0.3130 1.00 0.0966 Uiso H H48 -0.0236 0.4431 0.0580 1.00 0.0977 Uiso H H49 -0.0058 0.5502 0.1202 1.00 0.0977 Uiso H H50 0.0818 0.4855 0.1282 1.00 0.0977 Uiso H 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 _atom_site_aniso_type_symbol Cu1 0.0427(2) 0.0455(2) 0.0414(2) 0.0087(2) 0.0079(2) 0.0210(1) Cu Cu2 0.0441(2) 0.0443(2) 0.0441(2) 0.0076(2) 0.0037(2) 0.0188(2) Cu Cu3 0.0373(2) 0.0474(2) 0.0414(2) 0.0000(2) 0.0031(2) 0.0200(1) Cu Cu4 0.0388(2) 0.0545(2) 0.0407(2) -0.0006(2) 0.0058(2) 0.0195(2) Cu F1 0.100(2) 0.143(3) 0.116(2) 0.001(2) 0.044(2) 0.011(2) F F2 0.082(2) 0.192(3) 0.137(2) 0.041(2) 0.038(2) 0.074(2) F F3 0.100(2) 0.103(2) 0.265(4) -0.038(2) 0.058(2) 0.030(2) F F4 0.330(5) 0.216(3) 0.067(2) 0.141(3) 0.013(3) 0.021(2) F F5 0.192(3) 0.101(2) 0.135(3) -0.001(2) 0.022(3) -0.027(2) F F6 0.208(2) 0.339(4) 0.136(2) -0.187(2) 0.129(1) -0.110(3) F F7 0.122(3) 0.401(4) 0.203(2) -0.031(3) -0.053(2) 0.208(2) F F8 0.256(4) 0.143(2) 0.312(4) 0.052(2) -0.117(3) 0.104(2) F F9 0.187(3) 0.115(2) 0.222(3) -0.054(2) -0.107(3) 0.054(2) F F10 0.121(2) 0.102(2) 0.336(5) -0.049(2) 0.102(2) -0.014(3) F F11 0.185(4) 0.162(3) 0.206(4) -0.064(3) -0.005(3) -0.008(3) F F12 0.201(4) 0.206(2) 0.398(3) -0.105(2) -0.068(3) 0.231(2) F O1 0.039(1) 0.045(1) 0.038(1) 0.008(1) 0.0062(9) 0.0192(8) O O2 0.062(1) 0.050(1) 0.035(1) 0.019(1) 0.009(1) 0.0150(9) O O3 0.041(1) 0.063(1) 0.035(1) -0.007(1) 0.0036(9) 0.0187(9) O O4 0.049(1) 0.067(1) 0.076(1) -0.004(1) -0.009(1) 0.0461(9) O O5 0.059(1) 0.056(1) 0.048(1) -0.014(1) -0.008(1) 0.0276(9) O O6 0.067(1) 0.050(1) 0.051(1) 0.004(1) 0.021(1) 0.017(1) O O7 0.058(1) 0.062(1) 0.083(1) 0.008(1) 0.033(1) 0.030(1) O O8 0.064(2) 0.051(1) 0.053(1) 0.000(1) -0.004(1) 0.0256(9) O O9 0.054(1) 0.062(1) 0.070(1) -0.004(1) -0.016(1) 0.029(1) O O10 0.063(2) 0.104(2) 0.131(2) 0.014(2) 0.029(2) 0.054(2) O O11 0.083(2) 0.101(2) 0.071(2) -0.022(2) 0.035(1) 0.006(2) O N1 0.037(1) 0.048(1) 0.056(1) 0.008(1) 0.009(1) 0.029(1) N N2 0.045(2) 0.047(1) 0.056(2) 0.007(1) 0.007(1) 0.019(1) N N3 0.032(1) 0.039(1) 0.050(1) 0.002(1) 0.006(1) 0.019(1) N N4 0.038(1) 0.044(1) 0.047(1) 0.002(1) 0.009(1) 0.019(1) N C1 0.037(2) 0.057(2) 0.039(2) 0.002(2) 0.006(1) 0.019(1) C C2 0.040(2) 0.057(2) 0.045(2) 0.002(2) 0.002(1) 0.023(1) C C3 0.058(2) 0.085(2) 0.045(2) 0.006(2) 0.005(2) 0.031(2) C C4 0.078(3) 0.098(3) 0.041(2) 0.015(2) 0.012(2) 0.028(2) C C5 0.063(2) 0.073(2) 0.048(2) 0.006(2) 0.017(2) 0.007(2) C C6 0.044(2) 0.057(2) 0.044(2) 0.006(2) 0.007(2) 0.016(1) C C7 0.036(2) 0.060(2) 0.057(2) 0.002(2) 0.002(2) 0.031(1) C C8 0.053(2) 0.060(2) 0.071(2) 0.018(2) 0.014(2) 0.038(1) C C9 0.059(2) 0.056(2) 0.062(2) 0.011(2) 0.008(2) 0.032(1) C C10 0.064(2) 0.049(2) 0.063(2) 0.006(2) 0.016(2) 0.022(2) C C11 0.065(2) 0.066(2) 0.079(2) 0.001(2) 0.009(2) 0.029(2) C C12 0.100(4) 0.056(2) 0.138(4) -0.010(3) -0.012(3) 0.029(2) C C13 0.107(4) 0.054(3) 0.199(6) 0.024(3) -0.014(4) 0.015(3) C C14 0.080(3) 0.055(2) 0.147(4) 0.023(2) 0.005(3) 0.022(3) C C15 0.047(2) 0.051(2) 0.053(2) 0.007(2) 0.011(2) 0.008(2) C C16 0.054(2) 0.044(2) 0.074(2) 0.006(2) 0.004(2) 0.019(2) C C17 0.055(2) 0.044(2) 0.098(3) 0.011(2) 0.009(2) 0.030(2) C C18 0.053(2) 0.048(2) 0.116(3) 0.004(2) 0.004(2) 0.032(2) C C19 0.054(2) 0.062(2) 0.155(4) 0.000(2) -0.009(3) 0.052(2) C C20 0.058(3) 0.097(3) 0.203(5) 0.009(2) 0.000(3) 0.070(3) C C21 0.062(3) 0.130(4) 0.194(5) 0.013(3) 0.040(3) 0.067(3) C C22 0.069(3) 0.109(3) 0.129(3) 0.025(3) 0.032(3) 0.057(2) C C23 0.048(2) 0.049(2) 0.051(2) 0.000(2) 0.000(2) 0.019(1) C C24 0.052(2) 0.052(2) 0.065(2) 0.003(2) 0.007(2) 0.014(2) C C25 0.099(3) 0.057(2) 0.096(3) 0.024(2) 0.028(2) 0.036(2) C C26 0.157(4) 0.079(2) 0.109(3) 0.035(3) 0.049(3) 0.067(2) C C27 0.116(3) 0.067(2) 0.072(2) 0.029(2) 0.036(2) 0.038(2) C C28 0.038(2) 0.046(2) 0.050(2) -0.001(2) 0.008(1) 0.018(1) C C29 0.036(2) 0.044(2) 0.060(2) -0.002(2) 0.006(2) 0.020(1) C C30 0.038(2) 0.040(2) 0.045(2) 0.005(1) 0.009(1) 0.017(1) C C31 0.036(2) 0.049(2) 0.038(1) 0.009(1) 0.007(1) 0.018(1) C C32 0.042(2) 0.048(2) 0.048(2) 0.011(1) 0.010(1) 0.022(1) C C33 0.045(2) 0.058(2) 0.040(2) 0.016(2) 0.009(1) 0.018(1) C C34 0.041(2) 0.048(2) 0.046(2) 0.008(2) 0.003(2) 0.013(1) C C35 0.036(2) 0.042(2) 0.039(2) 0.005(1) 0.005(1) 0.014(1) C C36 0.038(2) 0.041(2) 0.039(2) 0.007(1) 0.004(1) 0.016(1) C C37 0.037(2) 0.041(2) 0.052(2) 0.003(1) 0.006(1) 0.018(1) C C38 0.035(2) 0.046(2) 0.061(2) -0.001(2) 0.010(2) 0.020(1) C C39 0.049(2) 0.046(2) 0.044(2) 0.008(2) 0.013(1) 0.017(1) C C40 0.062(2) 0.057(2) 0.051(2) -0.002(2) 0.014(2) 0.021(1) C C41 0.101(3) 0.050(2) 0.064(2) -0.012(2) 0.018(2) 0.024(2) C C42 0.116(4) 0.053(2) 0.093(3) 0.013(2) 0.029(3) 0.032(2) C C43 0.091(3) 0.082(2) 0.115(3) 0.037(2) 0.030(2) 0.058(2) C C44 0.065(2) 0.059(2) 0.087(2) 0.008(2) 0.013(2) 0.035(2) C C45 0.161(5) 0.149(4) 0.042(2) 0.036(4) 0.020(3) 0.032(2) C C46 0.083(3) 0.085(3) 0.092(3) -0.010(3) 0.022(2) 0.025(2) C C47 0.143(5) 0.106(3) 0.145(4) 0.002(3) -0.021(4) 0.068(3) C C48 0.160(5) 0.055(3) 0.057(3) -0.006(3) -0.010(3) 0.002(2) C C49 0.060(2) 0.098(3) 0.039(2) 0.013(2) 0.008(2) 0.015(2) C C50 0.201(5) 0.074(3) 0.113(4) -0.065(3) 0.047(3) 0.009(3) C C51 0.035(2) 0.068(2) 0.050(2) 0.003(2) 0.003(1) 0.030(1) C C52 0.101(3) 0.096(3) 0.062(2) -0.037(3) -0.027(2) 0.041(2) C C53 0.052(2) 0.054(2) 0.058(2) 0.015(2) 0.015(2) 0.021(1) C C54 0.128(4) 0.064(3) 0.085(3) 0.001(3) 0.054(2) 0.000(2) C C55 0.056(2) 0.059(2) 0.052(2) 0.013(2) 0.002(2) 0.029(1) C C56 0.108(4) 0.095(2) 0.078(2) 0.001(3) -0.004(2) 0.060(2) C C57 0.043(2) 0.068(2) 0.087(3) -0.009(2) 0.003(2) 0.018(2) C C58 0.099(3) 0.114(3) 0.080(2) 0.023(3) 0.046(2) 0.055(2) C _refine_special_details ;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^) \s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^ P = 0.0400 ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 14676 _refine_ls_number_parameters 802 _refine_ls_number_constraints 0 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.078 _refine_ls_R_factor_obs 0.078 _refine_ls_wR_factor_obs 0.117 _conventional_R1_(I>2\s(I)) 0.048 _reflections_with_I>2\s(I) 7998 _refine_ls_shift/esd_max 0.093 _refine_ls_shift/esd_mean 0.004 _refine_ls_goodness_of_fit_all 1.070 _refine_ls_goodness_of_fit_obs 1.070 _refine_diff_density_max 1.330 _refine_diff_density_min -1.036 _refine_diff_density_esd 0.271 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O1 1.910(2) 1_555 1_555 yes Cu1 O2 1.990(2) 1_555 1_555 yes Cu1 O4 2.328(2) 1_555 1_555 yes Cu1 O6 1.943(2) 1_555 1_555 yes Cu1 N1 1.974(3) 1_555 1_555 yes Cu2 O1 1.924(2) 1_555 1_555 yes Cu2 O2 1.984(3) 1_555 1_555 yes Cu2 O8 1.924(3) 1_555 1_555 yes Cu2 O10 2.288(3) 1_555 1_555 yes Cu2 N2 1.983(2) 1_555 1_555 yes Cu3 O1 1.918(2) 1_555 1_555 yes Cu3 O3 1.969(2) 1_555 1_555 yes Cu3 O5 1.941(2) 1_555 1_555 yes Cu3 O7 2.340(3) 1_555 1_555 yes Cu3 N3 2.000(3) 1_555 1_555 yes Cu4 O1 1.919(2) 1_555 1_555 yes Cu4 O3 1.973(2) 1_555 1_555 yes Cu4 O9 2.427(3) 1_555 1_555 yes Cu4 O11 1.960(3) 1_555 1_555 yes Cu4 N4 1.971(2) 1_555 1_555 yes F1 C46 1.295(5) 1_555 1_555 yes F2 C46 1.327(7) 1_555 1_555 yes F3 C46 1.328(6) 1_555 1_555 yes F4 C48 1.328(7) 1_555 1_555 yes F5 C48 1.320(6) 1_555 1_555 yes F6 C48 1.149(7) 1_555 1_555 yes F7 C47 1.290(8) 1_555 1_555 yes F8 C47 1.288(8) 1_555 1_555 yes F9 C47 1.248(6) 1_555 1_555 yes F10 C50 1.200(7) 1_555 1_555 yes F11 C50 1.283(7) 1_555 1_555 yes F12 C50 1.304(7) 1_555 1_555 yes O2 C1 1.313(4) 1_555 1_555 yes O3 C36 1.314(4) 1_555 1_555 yes O4 C51 1.219(5) 1_555 1_555 yes O5 C51 1.274(5) 1_555 1_555 yes O6 C53 1.276(5) 1_555 1_555 yes O7 C53 1.216(5) 1_555 1_555 yes O8 C55 1.285(4) 1_555 1_555 yes O9 C55 1.218(4) 1_555 1_555 yes O10 C57 1.276(5) 1_555 1_555 yes O11 C57 1.175(5) 1_555 1_555 yes N1 C7 1.282(4) 1_555 1_555 yes N1 C8 1.478(4) 1_555 1_555 yes N2 C15 1.292(5) 1_555 1_555 yes N2 C16 1.479(5) 1_555 1_555 yes N3 C29 1.490(4) 1_555 1_555 yes N3 C30 1.285(4) 1_555 1_555 yes N4 C37 1.278(4) 1_555 1_555 yes N4 C38 1.492(4) 1_555 1_555 yes C1 C2 1.417(6) 1_555 1_555 yes C1 C6 1.405(4) 1_555 1_555 yes C2 C3 1.415(5) 1_555 1_555 yes C2 C7 1.429(5) 1_555 1_555 yes C3 C4 1.367(5) 1_555 1_555 yes C3 H1 0.970 1_555 1_555 yes C4 C5 1.375(7) 1_555 1_555 yes C4 C45 1.525(6) 1_555 1_555 yes C5 C6 1.402(5) 1_555 1_555 yes C5 H2 0.970 1_555 1_555 yes C6 C15 1.442(6) 1_555 1_555 yes C7 H3 0.970 1_555 1_555 yes C8 C9 1.503(5) 1_555 1_555 yes C8 H4 0.970 1_555 1_555 yes C8 H5 0.970 1_555 1_555 yes C9 C10 1.356(5) 1_555 1_555 yes C9 C14 1.378(6) 1_555 1_555 yes C10 C11 1.386(5) 1_555 1_555 yes C10 H6 0.970 1_555 1_555 yes C11 C12 1.369(6) 1_555 1_555 yes C11 C46 1.476(6) 1_555 1_555 yes C12 C13 1.386(8) 1_555 1_555 yes C12 H7 0.970 1_555 1_555 yes C13 C14 1.371(6) 1_555 1_555 yes C13 H8 0.970 1_555 1_555 yes C14 H9 0.970 1_555 1_555 yes C15 H10 0.970 1_555 1_555 yes C16 C17 1.512(5) 1_555 1_555 yes C16 H11 0.970 1_555 1_555 yes C16 H12 0.970 1_555 1_555 yes C17 C18 1.376(7) 1_555 1_555 yes C17 C22 1.365(7) 1_555 1_555 yes C18 C19 1.408(6) 1_555 1_555 yes C18 H13 0.970 1_555 1_555 yes C19 C20 1.362(8) 1_555 1_555 yes C19 C47 1.485(8) 1_555 1_555 yes C20 C21 1.340(9) 1_555 1_555 yes C20 H14 0.970 1_555 1_555 yes C21 C22 1.407(7) 1_555 1_555 yes C21 H15 0.970 1_555 1_555 yes C22 H16 0.970 1_555 1_555 yes C23 C24 1.390(5) 1_555 1_555 yes C23 C28 1.383(4) 1_555 1_555 yes C23 H17 0.970 1_555 1_555 yes C24 C25 1.358(7) 1_555 1_555 yes C24 C48 1.487(6) 1_555 1_555 yes C25 C26 1.383(6) 1_555 1_555 yes C25 H18 0.970 1_555 1_555 yes C26 C27 1.375(6) 1_555 1_555 yes C26 H19 0.970 1_555 1_555 yes C27 C28 1.379(6) 1_555 1_555 yes C27 H20 0.970 1_555 1_555 yes C28 C29 1.507(5) 1_555 1_555 yes C29 H21 0.970 1_555 1_555 yes C29 H22 0.970 1_555 1_555 yes C30 C31 1.439(4) 1_555 1_555 yes C30 H23 0.970 1_555 1_555 yes C31 C32 1.392(4) 1_555 1_555 yes C31 C36 1.413(5) 1_555 1_555 yes C32 C33 1.396(4) 1_555 1_555 yes C32 H24 0.970 1_555 1_555 yes C33 C34 1.378(5) 1_555 1_555 yes C33 C49 1.507(5) 1_555 1_555 yes C34 C35 1.411(5) 1_555 1_555 yes C34 H25 0.970 1_555 1_555 yes C35 C36 1.415(4) 1_555 1_555 yes C35 C37 1.440(5) 1_555 1_555 yes C37 H26 0.970 1_555 1_555 yes C38 C39 1.506(5) 1_555 1_555 yes C38 H27 0.970 1_555 1_555 yes C38 H28 0.970 1_555 1_555 yes C39 C40 1.377(5) 1_555 1_555 yes C39 C44 1.389(6) 1_555 1_555 yes C40 C41 1.380(6) 1_555 1_555 yes C40 H29 0.970 1_555 1_555 yes C41 C42 1.367(7) 1_555 1_555 yes C41 C50 1.503(7) 1_555 1_555 yes C42 C43 1.393(6) 1_555 1_555 yes C42 H30 0.970 1_555 1_555 yes C43 C44 1.371(6) 1_555 1_555 yes C43 H31 0.970 1_555 1_555 yes C44 H32 0.970 1_555 1_555 yes C45 H33 0.989 1_555 1_555 yes C45 H34 0.990 1_555 1_555 yes C45 H35 0.960 1_555 1_555 yes C49 H36 0.975 1_555 1_555 yes C49 H37 0.989 1_555 1_555 yes C49 H38 0.966 1_555 1_555 yes C51 C52 1.500(5) 1_555 1_555 yes C52 H39 0.972 1_555 1_555 yes C52 H40 0.980 1_555 1_555 yes C52 H41 0.984 1_555 1_555 yes C53 C54 1.517(5) 1_555 1_555 yes C54 H42 0.997 1_555 1_555 yes C54 H43 0.966 1_555 1_555 yes C54 H44 0.985 1_555 1_555 yes C55 C56 1.513(7) 1_555 1_555 yes C56 H45 0.967 1_555 1_555 yes C56 H46 0.995 1_555 1_555 yes C56 H47 0.977 1_555 1_555 yes C57 C58 1.498(7) 1_555 1_555 yes C58 H48 0.988 1_555 1_555 yes C58 H49 0.982 1_555 1_555 yes C58 H50 0.965 1_555 1_555 yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu1 O2 79.2(1) 1_555 1_555 1_555 yes O1 Cu1 O4 95.6(1) 1_555 1_555 1_555 yes O1 Cu1 O6 95.0(1) 1_555 1_555 1_555 yes O1 Cu1 N1 169.4(1) 1_555 1_555 1_555 yes O2 Cu1 O4 87.8(1) 1_555 1_555 1_555 yes O2 Cu1 O6 166.3(1) 1_555 1_555 1_555 yes O2 Cu1 N1 91.0(1) 1_555 1_555 1_555 yes O4 Cu1 O6 105.2(1) 1_555 1_555 1_555 yes O4 Cu1 N1 87.7(1) 1_555 1_555 1_555 yes O6 Cu1 N1 93.8(1) 1_555 1_555 1_555 yes O1 Cu2 O2 79.0(1) 1_555 1_555 1_555 yes O1 Cu2 O8 93.8(1) 1_555 1_555 1_555 yes O1 Cu2 O10 96.0(1) 1_555 1_555 1_555 yes O1 Cu2 N2 168.3(1) 1_555 1_555 1_555 yes O2 Cu2 O8 162.3(1) 1_555 1_555 1_555 yes O2 Cu2 O10 87.5(1) 1_555 1_555 1_555 yes O2 Cu2 N2 90.8(1) 1_555 1_555 1_555 yes O8 Cu2 O10 109.5(1) 1_555 1_555 1_555 yes O8 Cu2 N2 94.4(1) 1_555 1_555 1_555 yes O10 Cu2 N2 89.1(1) 1_555 1_555 1_555 yes O1 Cu3 O3 79.2(1) 1_555 1_555 1_555 yes O1 Cu3 O5 95.0(1) 1_555 1_555 1_555 yes O1 Cu3 O7 97.7(1) 1_555 1_555 1_555 yes O1 Cu3 N3 161.3(1) 1_555 1_555 1_555 yes O3 Cu3 O5 172.6(1) 1_555 1_555 1_555 yes O3 Cu3 O7 84.6(1) 1_555 1_555 1_555 yes O3 Cu3 N3 90.4(1) 1_555 1_555 1_555 yes O5 Cu3 O7 100.8(1) 1_555 1_555 1_555 yes O5 Cu3 N3 94.0(1) 1_555 1_555 1_555 yes O7 Cu3 N3 96.7(1) 1_555 1_555 1_555 yes O1 Cu4 O3 79.0(1) 1_555 1_555 1_555 yes O1 Cu4 O9 90.0(1) 1_555 1_555 1_555 yes O1 Cu4 O11 93.6(1) 1_555 1_555 1_555 yes O1 Cu4 N4 165.1(1) 1_555 1_555 1_555 yes O3 Cu4 O9 80.5(1) 1_555 1_555 1_555 yes O3 Cu4 O11 163.8(1) 1_555 1_555 1_555 yes O3 Cu4 N4 90.6(1) 1_555 1_555 1_555 yes O9 Cu4 O11 114.2(1) 1_555 1_555 1_555 yes O9 Cu4 N4 98.9(1) 1_555 1_555 1_555 yes O11 Cu4 N4 93.6(1) 1_555 1_555 1_555 yes Cu1 O1 Cu2 103.4(1) 1_555 1_555 1_555 yes Cu1 O1 Cu3 111.2(1) 1_555 1_555 1_555 yes Cu1 O1 Cu4 111.3(1) 1_555 1_555 1_555 yes Cu2 O1 Cu3 119.6(1) 1_555 1_555 1_555 yes Cu2 O1 Cu4 108.7(1) 1_555 1_555 1_555 yes Cu3 O1 Cu4 102.8(1) 1_555 1_555 1_555 yes Cu1 O2 Cu2 98.5(1) 1_555 1_555 1_555 yes Cu1 O2 C1 130.4(2) 1_555 1_555 1_555 yes Cu2 O2 C1 131.0(2) 1_555 1_555 1_555 yes Cu3 O3 Cu4 99.0(1) 1_555 1_555 1_555 yes Cu3 O3 C36 130.5(2) 1_555 1_555 1_555 yes Cu4 O3 C36 130.4(2) 1_555 1_555 1_555 yes Cu1 O4 C51 119.7(2) 1_555 1_555 1_555 yes Cu3 O5 C51 127.9(2) 1_555 1_555 1_555 yes Cu1 O6 C53 126.5(2) 1_555 1_555 1_555 yes Cu3 O7 C53 119.0(2) 1_555 1_555 1_555 yes Cu2 O8 C55 122.6(2) 1_555 1_555 1_555 yes Cu4 O9 C55 120.4(3) 1_555 1_555 1_555 yes Cu2 O10 C57 115.5(3) 1_555 1_555 1_555 yes Cu4 O11 C57 123.4(3) 1_555 1_555 1_555 yes Cu1 N1 C7 124.8(2) 1_555 1_555 1_555 yes Cu1 N1 C8 119.6(2) 1_555 1_555 1_555 yes C7 N1 C8 115.3(3) 1_555 1_555 1_555 yes Cu2 N2 C15 124.5(3) 1_555 1_555 1_555 yes Cu2 N2 C16 119.2(2) 1_555 1_555 1_555 yes C15 N2 C16 116.4(3) 1_555 1_555 1_555 yes Cu3 N3 C29 120.5(2) 1_555 1_555 1_555 yes Cu3 N3 C30 124.1(2) 1_555 1_555 1_555 yes C29 N3 C30 115.4(3) 1_555 1_555 1_555 yes Cu4 N4 C37 125.3(2) 1_555 1_555 1_555 yes Cu4 N4 C38 119.7(2) 1_555 1_555 1_555 yes C37 N4 C38 115.1(2) 1_555 1_555 1_555 yes O2 C1 C2 120.0(3) 1_555 1_555 1_555 yes O2 C1 C6 120.9(3) 1_555 1_555 1_555 yes C2 C1 C6 119.1(3) 1_555 1_555 1_555 yes C1 C2 C3 118.7(3) 1_555 1_555 1_555 yes C1 C2 C7 125.4(3) 1_555 1_555 1_555 yes C3 C2 C7 115.9(4) 1_555 1_555 1_555 yes C2 C3 C4 122.3(4) 1_555 1_555 1_555 yes C2 C3 H1 118.9 1_555 1_555 1_555 yes C4 C3 H1 118.9 1_555 1_555 1_555 yes C3 C4 C5 118.2(4) 1_555 1_555 1_555 yes C3 C4 C45 121.2(5) 1_555 1_555 1_555 yes C5 C4 C45 120.6(4) 1_555 1_555 1_555 yes C4 C5 C6 122.8(3) 1_555 1_555 1_555 yes C4 C5 H2 118.6 1_555 1_555 1_555 yes C6 C5 H2 118.6 1_555 1_555 1_555 yes C1 C6 C5 118.9(4) 1_555 1_555 1_555 yes C1 C6 C15 124.3(3) 1_555 1_555 1_555 yes C5 C6 C15 116.8(3) 1_555 1_555 1_555 yes N1 C7 C2 127.9(4) 1_555 1_555 1_555 yes N1 C7 H3 116.0 1_555 1_555 1_555 yes C2 C7 H3 116.0 1_555 1_555 1_555 yes N1 C8 C9 113.1(3) 1_555 1_555 1_555 yes N1 C8 H4 108.6 1_555 1_555 1_555 yes N1 C8 H5 108.6 1_555 1_555 1_555 yes C9 C8 H4 108.6 1_555 1_555 1_555 yes C9 C8 H5 108.6 1_555 1_555 1_555 yes H4 C8 H5 109.5 1_555 1_555 1_555 yes C8 C9 C10 124.5(3) 1_555 1_555 1_555 yes C8 C9 C14 116.4(3) 1_555 1_555 1_555 yes C10 C9 C14 119.0(3) 1_555 1_555 1_555 yes C9 C10 C11 121.4(3) 1_555 1_555 1_555 yes C9 C10 H6 119.3 1_555 1_555 1_555 yes C11 C10 H6 119.3 1_555 1_555 1_555 yes C10 C11 C12 119.7(4) 1_555 1_555 1_555 yes C10 C11 C46 119.0(4) 1_555 1_555 1_555 yes C12 C11 C46 121.2(4) 1_555 1_555 1_555 yes C11 C12 C13 118.9(4) 1_555 1_555 1_555 yes C11 C12 H7 120.6 1_555 1_555 1_555 yes C13 C12 H7 120.6 1_555 1_555 1_555 yes C12 C13 C14 120.7(4) 1_555 1_555 1_555 yes C12 C13 H8 119.6 1_555 1_555 1_555 yes C14 C13 H8 119.6 1_555 1_555 1_555 yes C9 C14 C13 120.2(4) 1_555 1_555 1_555 yes C9 C14 H9 119.9 1_555 1_555 1_555 yes C13 C14 H9 119.9 1_555 1_555 1_555 yes N2 C15 C6 128.5(3) 1_555 1_555 1_555 yes N2 C15 H10 115.8 1_555 1_555 1_555 yes C6 C15 H10 115.8 1_555 1_555 1_555 yes N2 C16 C17 112.3(3) 1_555 1_555 1_555 yes N2 C16 H11 108.8 1_555 1_555 1_555 yes N2 C16 H12 108.8 1_555 1_555 1_555 yes C17 C16 H11 108.8 1_555 1_555 1_555 yes C17 C16 H12 108.8 1_555 1_555 1_555 yes H11 C16 H12 109.5 1_555 1_555 1_555 yes C16 C17 C18 120.4(4) 1_555 1_555 1_555 yes C16 C17 C22 120.6(4) 1_555 1_555 1_555 yes C18 C17 C22 118.9(4) 1_555 1_555 1_555 yes C17 C18 C19 120.9(4) 1_555 1_555 1_555 yes C17 C18 H13 119.5 1_555 1_555 1_555 yes C19 C18 H13 119.5 1_555 1_555 1_555 yes C18 C19 C20 118.7(5) 1_555 1_555 1_555 yes C18 C19 C47 122.9(5) 1_555 1_555 1_555 yes C20 C19 C47 118.4(5) 1_555 1_555 1_555 yes C19 C20 C21 121.0(5) 1_555 1_555 1_555 yes C19 C20 H14 119.5 1_555 1_555 1_555 yes C21 C20 H14 119.5 1_555 1_555 1_555 yes C20 C21 C22 120.6(6) 1_555 1_555 1_555 yes C20 C21 H15 119.7 1_555 1_555 1_555 yes C22 C21 H15 119.7 1_555 1_555 1_555 yes C17 C22 C21 119.9(5) 1_555 1_555 1_555 yes C17 C22 H16 120.1 1_555 1_555 1_555 yes C21 C22 H16 120.1 1_555 1_555 1_555 yes C24 C23 C28 120.4(4) 1_555 1_555 1_555 yes C24 C23 H17 119.8 1_555 1_555 1_555 yes C28 C23 H17 119.8 1_555 1_555 1_555 yes C23 C24 C25 121.2(3) 1_555 1_555 1_555 yes C23 C24 C48 119.4(4) 1_555 1_555 1_555 yes C25 C24 C48 119.3(4) 1_555 1_555 1_555 yes C24 C25 C26 118.7(4) 1_555 1_555 1_555 yes C24 C25 H18 120.7 1_555 1_555 1_555 yes C26 C25 H18 120.7 1_555 1_555 1_555 yes C25 C26 C27 120.6(5) 1_555 1_555 1_555 yes C25 C26 H19 119.7 1_555 1_555 1_555 yes C27 C26 H19 119.7 1_555 1_555 1_555 yes C26 C27 C28 121.2(4) 1_555 1_555 1_555 yes C26 C27 H20 119.4 1_555 1_555 1_555 yes C28 C27 H20 119.4 1_555 1_555 1_555 yes C23 C28 C27 118.0(3) 1_555 1_555 1_555 yes C23 C28 C29 121.1(4) 1_555 1_555 1_555 yes C27 C28 C29 120.8(3) 1_555 1_555 1_555 yes N3 C29 C28 112.1(3) 1_555 1_555 1_555 yes N3 C29 H21 108.8 1_555 1_555 1_555 yes N3 C29 H22 108.8 1_555 1_555 1_555 yes C28 C29 H21 108.8 1_555 1_555 1_555 yes C28 C29 H22 108.8 1_555 1_555 1_555 yes H21 C29 H22 109.5 1_555 1_555 1_555 yes N3 C30 C31 128.0(3) 1_555 1_555 1_555 yes N3 C30 H23 116.0 1_555 1_555 1_555 yes C31 C30 H23 116.0 1_555 1_555 1_555 yes C30 C31 C32 116.2(3) 1_555 1_555 1_555 yes C30 C31 C36 124.1(3) 1_555 1_555 1_555 yes C32 C31 C36 119.7(3) 1_555 1_555 1_555 yes C31 C32 C33 122.9(3) 1_555 1_555 1_555 yes C31 C32 H24 118.6 1_555 1_555 1_555 yes C33 C32 H24 118.6 1_555 1_555 1_555 yes C32 C33 C34 116.9(3) 1_555 1_555 1_555 yes C32 C33 C49 121.4(3) 1_555 1_555 1_555 yes C34 C33 C49 121.7(3) 1_555 1_555 1_555 yes C33 C34 C35 122.9(3) 1_555 1_555 1_555 yes C33 C34 H25 118.6 1_555 1_555 1_555 yes C35 C34 H25 118.6 1_555 1_555 1_555 yes C34 C35 C36 119.2(3) 1_555 1_555 1_555 yes C34 C35 C37 116.7(2) 1_555 1_555 1_555 yes C36 C35 C37 124.2(3) 1_555 1_555 1_555 yes O3 C36 C31 121.0(2) 1_555 1_555 1_555 yes O3 C36 C35 120.5(3) 1_555 1_555 1_555 yes C31 C36 C35 118.5(3) 1_555 1_555 1_555 yes N4 C37 C35 127.8(3) 1_555 1_555 1_555 yes N4 C37 H26 116.1 1_555 1_555 1_555 yes C35 C37 H26 116.1 1_555 1_555 1_555 yes N4 C38 C39 112.8(3) 1_555 1_555 1_555 yes N4 C38 H27 108.6 1_555 1_555 1_555 yes N4 C38 H28 108.6 1_555 1_555 1_555 yes C39 C38 H27 108.6 1_555 1_555 1_555 yes C39 C38 H28 108.6 1_555 1_555 1_555 yes H27 C38 H28 109.5 1_555 1_555 1_555 yes C38 C39 C40 119.1(3) 1_555 1_555 1_555 yes C38 C39 C44 122.6(3) 1_555 1_555 1_555 yes C40 C39 C44 118.2(3) 1_555 1_555 1_555 yes C39 C40 C41 121.1(4) 1_555 1_555 1_555 yes C39 C40 H29 119.5 1_555 1_555 1_555 yes C41 C40 H29 119.5 1_555 1_555 1_555 yes C40 C41 C42 120.9(4) 1_555 1_555 1_555 yes C40 C41 C50 116.6(4) 1_555 1_555 1_555 yes C42 C41 C50 122.5(4) 1_555 1_555 1_555 yes C41 C42 C43 118.3(4) 1_555 1_555 1_555 yes C41 C42 H30 120.9 1_555 1_555 1_555 yes C43 C42 H30 120.9 1_555 1_555 1_555 yes C42 C43 C44 120.9(4) 1_555 1_555 1_555 yes C42 C43 H31 119.5 1_555 1_555 1_555 yes C44 C43 H31 119.5 1_555 1_555 1_555 yes C39 C44 C43 120.5(4) 1_555 1_555 1_555 yes C39 C44 H32 119.7 1_555 1_555 1_555 yes C43 C44 H32 119.7 1_555 1_555 1_555 yes C4 C45 H33 111.6 1_555 1_555 1_555 yes C4 C45 H34 109.3 1_555 1_555 1_555 yes C4 C45 H35 111.6 1_555 1_555 1_555 yes H33 C45 H34 106.6 1_555 1_555 1_555 yes H33 C45 H35 109.0 1_555 1_555 1_555 yes H34 C45 H35 108.6 1_555 1_555 1_555 yes F1 C46 F2 105.2(4) 1_555 1_555 1_555 yes F1 C46 F3 106.5(4) 1_555 1_555 1_555 yes F1 C46 C11 114.0(3) 1_555 1_555 1_555 yes F2 C46 F3 105.2(4) 1_555 1_555 1_555 yes F2 C46 C11 112.9(4) 1_555 1_555 1_555 yes F3 C46 C11 112.4(4) 1_555 1_555 1_555 yes F7 C47 F8 100.3(5) 1_555 1_555 1_555 yes F7 C47 F9 110.5(5) 1_555 1_555 1_555 yes F7 C47 C19 112.3(5) 1_555 1_555 1_555 yes F8 C47 F9 104.0(5) 1_555 1_555 1_555 yes F8 C47 C19 112.6(4) 1_555 1_555 1_555 yes F9 C47 C19 115.7(5) 1_555 1_555 1_555 yes F4 C48 F5 94.3(4) 1_555 1_555 1_555 yes F4 C48 F6 109.3(5) 1_555 1_555 1_555 yes F4 C48 C24 107.6(4) 1_555 1_555 1_555 yes F5 C48 F6 110.3(5) 1_555 1_555 1_555 yes F5 C48 C24 112.1(4) 1_555 1_555 1_555 yes F6 C48 C24 120.1(4) 1_555 1_555 1_555 yes C33 C49 H36 109.1 1_555 1_555 1_555 yes C33 C49 H37 111.1 1_555 1_555 1_555 yes C33 C49 H38 112.0 1_555 1_555 1_555 yes H36 C49 H37 107.2 1_555 1_555 1_555 yes H36 C49 H38 109.1 1_555 1_555 1_555 yes H37 C49 H38 108.3 1_555 1_555 1_555 yes F10 C50 F11 105.9(5) 1_555 1_555 1_555 yes F10 C50 F12 110.3(6) 1_555 1_555 1_555 yes F10 C50 C41 119.6(4) 1_555 1_555 1_555 yes F11 C50 F12 96.6(4) 1_555 1_555 1_555 yes F11 C50 C41 111.2(5) 1_555 1_555 1_555 yes F12 C50 C41 110.7(5) 1_555 1_555 1_555 yes O4 C51 O5 126.3(3) 1_555 1_555 1_555 yes O4 C51 C52 119.8(3) 1_555 1_555 1_555 yes O5 C51 C52 113.9(3) 1_555 1_555 1_555 yes C51 C52 H39 108.9 1_555 1_555 1_555 yes C51 C52 H40 111.9 1_555 1_555 1_555 yes C51 C52 H41 112.7 1_555 1_555 1_555 yes H39 C52 H40 108.0 1_555 1_555 1_555 yes H39 C52 H41 107.6 1_555 1_555 1_555 yes H40 C52 H41 107.5 1_555 1_555 1_555 yes O6 C53 O7 126.9(3) 1_555 1_555 1_555 yes O6 C53 C54 113.8(3) 1_555 1_555 1_555 yes O7 C53 C54 119.2(4) 1_555 1_555 1_555 yes C53 C54 H42 109.6 1_555 1_555 1_555 yes C53 C54 H43 113.2 1_555 1_555 1_555 yes C53 C54 H44 111.7 1_555 1_555 1_555 yes H42 C54 H43 107.4 1_555 1_555 1_555 yes H42 C54 H44 106.0 1_555 1_555 1_555 yes H43 C54 H44 108.6 1_555 1_555 1_555 yes O8 C55 O9 126.5(4) 1_555 1_555 1_555 yes O8 C55 C56 113.5(3) 1_555 1_555 1_555 yes O9 C55 C56 120.0(3) 1_555 1_555 1_555 yes C55 C56 H45 112.8 1_555 1_555 1_555 yes C55 C56 H46 109.3 1_555 1_555 1_555 yes C55 C56 H47 110.3 1_555 1_555 1_555 yes H45 C56 H46 108.0 1_555 1_555 1_555 yes H45 C56 H47 109.4 1_555 1_555 1_555 yes H46 C56 H47 106.9 1_555 1_555 1_555 yes O10 C57 O11 124.6(5) 1_555 1_555 1_555 yes O10 C57 C58 112.3(4) 1_555 1_555 1_555 yes O11 C57 C58 123.0(4) 1_555 1_555 1_555 yes C57 C58 H48 110.7 1_555 1_555 1_555 yes C57 C58 H49 110.3 1_555 1_555 1_555 yes C57 C58 H50 111.5 1_555 1_555 1_555 yes H48 C58 H49 107.0 1_555 1_555 1_555 yes H48 C58 H50 108.3 1_555 1_555 1_555 yes H49 C58 H50 108.8 1_555 1_555 1_555 yes data_compound_4 _database_code_depnum_ccdc_archive 'CCDC 724024' _audit_creation_date 08-03-27 _audit_creation_method 'from The Personal SDP version 2.1.1' _chemical_formula_sum 'C58 H50 Cu4 F12 N4 O11' _chemical_formula_weight 1561.21 _computing_data_collection 'SMART (Bruker)' _computing_cell_refinement 'SMART (Bruker)' _computing_data_reduction 'SAINT (Bruker)' _computing_structure_solution ; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP ; _computing_structure_refinement ; Full-matrix least-squares (The Personal SDP, 1991) ; _cell_length_a 12.4065(7) _cell_length_b 15.4152(8) _cell_length_c 16.9396(9) _cell_angle_alpha 99.450(2) _cell_angle_beta 91.150(2) _cell_angle_gamma 93.010(2) _cell_volume 3190.0(3) _cell_formula_units_Z 2 _cell_measurement_temperature 296 _cell_measurement_reflns_used 230 _cell_measurement_theta_min 3 _cell_measurement_theta_max 25 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _exptl_crystal_description prism _exptl_crystal_colour green _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.240 _exptl_crystal_density_diffrn 1.521 _exptl_crystal_F_000 1476 _exptl_absorpt_coefficient_mu 1.410 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; SADABS ; _exptl_absorpt_correction_T_min 0.876 _exptl_absorpt_correction_T_max 1.000 _diffrn_ambient_temperature 296 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'SMART CCD area detector' _diffrn_measurement_device 'SMART (Bruker)' _diffrn_measurement_method omega _diffrn_standards_number 311 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number_total 61577 _diffrn_reflns_number_independent 22297 _R_int 0.0402 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 29.00 _total_number_of_frames 2460 _time_per_frame_seconds 25 _frame_width_degrees 0.30 _detector_sample_distance_cm 5.00 _diffrn_reflns_reduction_process SAINT loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu 0 8 0.2630 1.2660 'International Tables Vol IV Table 2.2A' F 0 24 0.0140 0.0100 'International Tables Vol IV Table 2.2A' O 0 22 0.0080 0.0060 'International Tables Vol IV Table 2.2A' N 0 8 0.0040 0.0030 'International Tables Vol IV Table 2.2A' C 0 116 0.0020 0.0020 'International Tables Vol IV Table 2.2A' H 0 100 0.0000 0.0000 'International Tables Vol IV Table 2.2A' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol Cu1 0.31242(3) -0.00497(2) 0.32795(2) 1.00 0.0462(2) Uani Cu Cu2 0.20602(3) 0.16449(2) 0.32834(2) 1.00 0.0443(2) Uani Cu Cu3 0.35919(3) 0.09057(2) 0.18166(2) 1.00 0.0427(1) Uani Cu Cu4 0.13560(3) 0.00938(2) 0.18683(2) 1.00 0.0451(2) Uani Cu F1 -0.0040(3) -0.4363(2) 0.4348(2) 1.00 0.191(2) Uani F F2 -0.0768(3) -0.3823(2) 0.3456(3) 1.00 0.180(2) Uani F F3 0.0284(3) -0.4842(2) 0.3143(2) 1.00 0.161(2) Uani F F4 0.3695(4) 0.5800(2) 0.1775(2) 1.00 0.263(2) Uani F F5 0.4958(5) 0.6003(2) 0.1150(4) 1.00 0.268(5) Uani F F6 0.3630(5) 0.5625(2) 0.0571(2) 1.00 0.236(3) Uani F F7 0.5638(3) 0.6368(2) 0.4466(3) 1.00 0.214(3) Uani F F8 0.5366(3) 0.6251(2) 0.3238(2) 1.00 0.239(2) Uani F F9 0.6304(3) 0.5420(3) 0.3711(3) 1.00 0.187(3) Uani F F10 -0.1373(6) -0.5244(2) 0.0415(4) 1.00 0.300(5) Uani F F11 -0.1569(5) -0.5028(3) 0.1626(4) 1.00 0.293(4) Uani F F12 -0.0052(5) -0.5190(2) 0.1167(5) 1.00 0.325(5) Uani F O1 0.2530(2) 0.0648(1) 0.2563(1) 1.00 0.0418(8) Uani O O2 0.2654(2) 0.0950(1) 0.4061(1) 1.00 0.0507(9) Uani O O3 0.2447(2) 0.0286(1) 0.1070(1) 1.00 0.0484(9) Uani O O4 0.4834(2) 0.0772(1) 0.3436(1) 1.00 0.064(1) Uani O O5 0.4469(2) 0.1701(1) 0.2601(1) 1.00 0.058(1) Uani O O6 0.3173(2) -0.1075(1) 0.2463(1) 1.00 0.063(1) Uani O O7 0.4292(2) -0.0514(1) 0.1641(1) 1.00 0.066(1) Uani O O8 0.1733(2) 0.2331(1) 0.2454(1) 1.00 0.059(1) Uani O O9 0.0689(2) 0.1366(1) 0.1610(2) 1.00 0.067(1) Uani O O10 0.0387(2) 0.1074(2) 0.3474(2) 1.00 0.083(1) Uani O O11 0.0511(2) -0.0245(2) 0.2723(1) 1.00 0.068(1) Uani O N1 0.3525(2) -0.0679(2) 0.4162(2) 1.00 0.050(1) Uani N N2 0.1971(2) 0.2666(2) 0.4154(2) 1.00 0.050(1) Uani N N3 0.4405(2) 0.1243(2) 0.0903(1) 1.00 0.044(1) Uani N N4 0.0452(2) -0.0685(2) 0.1023(2) 1.00 0.050(1) Uani N C1 0.2853(3) 0.1138(2) 0.4835(2) 1.00 0.046(1) Uani C C2 0.3339(3) 0.0542(2) 0.5258(2) 1.00 0.048(1) Uani C C3 0.3523(3) 0.0769(2) 0.6096(2) 1.00 0.055(1) Uani C C4 0.3227(3) 0.1543(2) 0.6520(2) 1.00 0.058(2) Uani C C5 0.2746(3) 0.2119(2) 0.6103(2) 1.00 0.055(1) Uani C C6 0.2561(3) 0.1955(2) 0.5272(2) 1.00 0.048(1) Uani C C7 0.3643(3) -0.0326(2) 0.4900(2) 1.00 0.052(1) Uani C C8 0.3795(3) -0.1608(2) 0.3977(2) 1.00 0.061(2) Uani C C9 0.2802(3) -0.2210(2) 0.3858(2) 1.00 0.063(2) Uani C C10 0.2786(3) -0.2973(3) 0.3316(2) 1.00 0.080(2) Uani C C11 0.1933(4) -0.3588(3) 0.3250(3) 1.00 0.089(2) Uani C C12 0.1061(4) -0.3441(3) 0.3698(3) 1.00 0.091(2) Uani C C13 0.1035(4) -0.2680(3) 0.4236(4) 1.00 0.144(3) Uani C C14 0.1917(4) -0.2077(3) 0.4324(3) 1.00 0.130(3) Uani C C15 0.2149(3) 0.2646(2) 0.4898(2) 1.00 0.053(1) Uani C C16 0.1653(3) 0.3530(2) 0.3971(2) 1.00 0.061(2) Uani C C17 0.2623(3) 0.4116(2) 0.3919(2) 1.00 0.058(2) Uani C C18 0.2807(4) 0.4885(3) 0.4474(3) 1.00 0.085(2) Uani C C19 0.3714(5) 0.5421(3) 0.4439(3) 1.00 0.109(3) Uani C C20 0.4441(4) 0.5224(3) 0.3862(3) 1.00 0.085(2) Uani C C21 0.4294(4) 0.4466(3) 0.3312(3) 1.00 0.087(2) Uani C C22 0.3372(4) 0.3919(2) 0.3336(2) 1.00 0.077(2) Uani C C23 0.5757(4) 0.3505(3) 0.1179(3) 1.00 0.090(2) Uani C C24 0.5473(4) 0.4382(3) 0.1202(3) 1.00 0.105(3) Uani C C25 0.4416(4) 0.4565(3) 0.1141(2) 1.00 0.091(2) Uani C C26 0.3641(4) 0.3912(3) 0.1065(3) 1.00 0.095(2) Uani C C27 0.3908(3) 0.3047(3) 0.1038(3) 1.00 0.080(2) Uani C C28 0.4965(3) 0.2828(2) 0.1089(2) 1.00 0.060(2) Uani C C29 0.5324(3) 0.1901(2) 0.1049(2) 1.00 0.054(1) Uani C C30 0.4215(2) 0.0883(2) 0.0164(2) 1.00 0.047(1) Uani C C31 0.3347(2) 0.0273(2) -0.0153(2) 1.00 0.044(1) Uani C C32 0.3337(3) -0.0021(2) -0.0986(2) 1.00 0.055(1) Uani C C33 0.2522(3) -0.0582(2) -0.1380(2) 1.00 0.060(2) Uani C C34 0.1698(3) -0.0837(2) -0.0936(2) 1.00 0.054(1) Uani C C35 0.1647(2) -0.0550(2) -0.0105(2) 1.00 0.046(1) Uani C C36 0.2478(2) 0.0008(2) 0.0295(2) 1.00 0.042(1) Uani C C37 0.0692(3) -0.0853(2) 0.0272(2) 1.00 0.055(1) Uani C C38 -0.0610(3) -0.1075(2) 0.1215(2) 1.00 0.063(2) Uani C C39 -0.0651(3) -0.2057(2) 0.1164(2) 1.00 0.058(2) Uani C C40 -0.1540(4) -0.2544(3) 0.0846(3) 1.00 0.081(2) Uani C C41 -0.1641(5) -0.3433(3) 0.0817(3) 1.00 0.111(3) Uani C C42 -0.0840(5) -0.3831(3) 0.1100(3) 1.00 0.124(3) Uani C C43 0.0046(6) -0.3395(4) 0.1406(4) 1.00 0.166(4) Uani C C44 0.0157(5) -0.2465(3) 0.1456(4) 1.00 0.127(3) Uani C C45 0.3422(4) 0.1769(3) 0.7419(2) 1.00 0.089(2) Uani C C46 0.0163(4) -0.4104(3) 0.3658(4) 1.00 0.129(3) Uani C C47 0.5439(5) 0.5790(3) 0.3787(4) 1.00 0.125(3) Uani C C48 0.4106(7) 0.5472(3) 0.1186(3) 1.00 0.144(4) Uani C C49 0.2526(4) -0.0869(3) -0.2279(2) 1.00 0.092(2) Uani C C50 -0.0856(7) -0.4844(4) 0.1076(6) 1.00 0.203(6) Uani C C51 0.4887(3) 0.1499(2) 0.3239(2) 1.00 0.053(1) Uani C C52 0.5494(4) 0.2247(3) 0.3770(2) 1.00 0.090(2) Uani C C53 0.3713(3) -0.1121(2) 0.1827(2) 1.00 0.055(1) Uani C C54 0.3589(4) -0.1980(2) 0.1272(2) 1.00 0.090(2) Uani C C55 0.1046(3) 0.2117(2) 0.1871(2) 1.00 0.057(2) Uani C C56 0.0718(4) 0.2855(3) 0.1463(3) 1.00 0.095(2) Uani C C57 0.0175(3) 0.0277(3) 0.3322(2) 1.00 0.066(2) Uani C C58 -0.0550(4) -0.0156(3) 0.3860(3) 1.00 0.101(2) Uani C H1 0.3874 0.0357 0.6378 1.00 0.0610 Uiso H H2 0.2522 0.2669 0.6401 1.00 0.0609 Uiso H H3 0.3971 -0.0676 0.5255 1.00 0.0574 Uiso H H4 0.4228 -0.1749 0.4417 1.00 0.0673 Uiso H H5 0.4206 -0.1693 0.3492 1.00 0.0673 Uiso H H6 0.3394 -0.3083 0.2969 1.00 0.0880 Uiso H H7 0.1961 -0.4134 0.2876 1.00 0.0970 Uiso H H8 0.0403 -0.2562 0.4555 1.00 0.1585 Uiso H H9 0.1907 -0.1550 0.4724 1.00 0.1439 Uiso H H10 0.1982 0.3173 0.5262 1.00 0.0578 Uiso H H11 0.1202 0.3804 0.4392 1.00 0.0674 Uiso H H12 0.1252 0.3438 0.3464 1.00 0.0674 Uiso H H13 0.2289 0.5042 0.4888 1.00 0.0938 Uiso H H14 0.3837 0.5949 0.4835 1.00 0.1195 Uiso H H15 0.4828 0.4312 0.2910 1.00 0.0955 Uiso H H16 0.3254 0.3392 0.2937 1.00 0.0849 Uiso H H17 0.6510 0.3376 0.1226 1.00 0.0987 Uiso H H18 0.6030 0.4855 0.1261 1.00 0.1150 Uiso H H19 0.2888 0.4047 0.1028 1.00 0.1051 Uiso H H20 0.3337 0.2584 0.0982 1.00 0.0883 Uiso H H21 0.5826 0.1782 0.0618 1.00 0.0594 Uiso H H22 0.5683 0.1853 0.1553 1.00 0.0594 Uiso H H23 0.4723 0.1048 -0.0220 1.00 0.0515 Uiso H H24 0.3924 0.0179 -0.1294 1.00 0.0606 Uiso H H25 0.1121 -0.1233 -0.1202 1.00 0.0599 Uiso H H26 0.0168 -0.1227 -0.0078 1.00 0.0607 Uiso H H27 -0.1150 -0.0931 0.0844 1.00 0.0688 Uiso H H28 -0.0779 -0.0816 0.1757 1.00 0.0688 Uiso H H29 -0.2125 -0.2251 0.0632 1.00 0.0897 Uiso H H30 -0.2291 -0.3767 0.0592 1.00 0.1219 Uiso H H31 0.0629 -0.3708 0.1599 1.00 0.1823 Uiso H H32 0.0801 -0.2134 0.1696 1.00 0.1392 Uiso H H33 0.2983 0.1389 0.7694 1.00 0.0999 Uiso H H34 0.3243 0.2385 0.7607 1.00 0.0999 Uiso H H35 0.4183 0.1723 0.7556 1.00 0.0999 Uiso H H36 0.2569 -0.1505 -0.2407 1.00 0.1013 Uiso H H37 0.1848 -0.0716 -0.2526 1.00 0.1013 Uiso H H38 0.3125 -0.0585 -0.2519 1.00 0.1013 Uiso H H39 0.5098 0.2433 0.4254 1.00 0.1030 Uiso H H40 0.5571 0.2760 0.3485 1.00 0.1030 Uiso H H41 0.6204 0.2089 0.3910 1.00 0.1030 Uiso H H42 0.4233 -0.2098 0.0966 1.00 0.0991 Uiso H H43 0.2977 -0.1974 0.0891 1.00 0.0991 Uiso H H44 0.3435 -0.2458 0.1572 1.00 0.0991 Uiso H H45 0.1361 0.3106 0.1217 1.00 0.1059 Uiso H H46 0.0200 0.2631 0.1022 1.00 0.1059 Uiso H H47 0.0417 0.3312 0.1825 1.00 0.1059 Uiso H H48 -0.1014 0.0279 0.4138 1.00 0.1114 Uiso H H49 -0.1027 -0.0638 0.3562 1.00 0.1114 Uiso H H50 -0.0151 -0.0405 0.4269 1.00 0.1114 Uiso H 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 _atom_site_aniso_type_symbol Cu1 0.0535(2) 0.0386(2) 0.0481(2) 0.0047(2) 0.0064(2) 0.0104(2) Cu Cu2 0.0458(2) 0.0375(2) 0.0496(2) 0.0024(2) -0.0025(2) 0.0069(2) Cu Cu3 0.0420(2) 0.0392(2) 0.0469(2) -0.0035(2) -0.0001(2) 0.0089(2) Cu Cu4 0.0418(2) 0.0419(2) 0.0509(2) -0.0046(2) 0.0029(2) 0.0073(2) Cu F1 0.225(3) 0.150(2) 0.192(3) -0.079(2) 0.082(2) 0.025(2) F F2 0.089(2) 0.121(2) 0.315(5) -0.007(2) 0.036(3) -0.003(3) F F3 0.133(2) 0.091(2) 0.238(3) -0.029(2) 0.067(2) -0.035(2) F F4 0.553(5) 0.099(2) 0.165(2) 0.147(2) 0.185(3) 0.036(2) F F5 0.307(6) 0.069(2) 0.433(7) 0.013(3) 0.005(6) 0.056(3) F F6 0.456(6) 0.117(2) 0.154(3) 0.132(3) 0.019(4) 0.049(2) F F7 0.192(3) 0.164(3) 0.256(5) -0.117(2) -0.004(3) -0.009(3) F F8 0.175(3) 0.289(2) 0.292(3) -0.146(2) -0.100(2) 0.224(2) F F9 0.079(2) 0.195(3) 0.296(5) -0.028(2) 0.018(3) 0.069(3) F F10 0.462(8) 0.071(2) 0.354(6) -0.055(4) -0.116(6) 0.029(3) F F11 0.342(6) 0.150(2) 0.408(6) -0.084(3) 0.003(5) 0.148(3) F F12 0.330(7) 0.091(2) 0.586(9) 0.042(3) -0.023(7) 0.145(3) F O1 0.044(1) 0.038(1) 0.044(1) 0.0005(9) -0.0002(9) 0.0100(9) O O2 0.071(1) 0.044(1) 0.039(1) 0.010(1) -0.001(1) 0.0083(9) O O3 0.041(1) 0.059(1) 0.043(1) -0.010(1) 0.000(1) 0.005(1) O O4 0.060(1) 0.057(1) 0.080(1) 0.000(1) -0.010(1) 0.025(1) O O5 0.065(1) 0.054(1) 0.054(1) -0.015(1) -0.012(1) 0.012(1) O O6 0.095(2) 0.038(1) 0.056(1) 0.002(1) 0.018(1) 0.010(1) O O7 0.062(1) 0.050(1) 0.088(2) 0.008(1) 0.026(1) 0.017(1) O O8 0.074(2) 0.042(1) 0.060(1) -0.005(1) -0.018(1) 0.011(1) O O9 0.062(1) 0.044(1) 0.091(2) 0.000(1) -0.029(1) 0.008(1) O O10 0.060(1) 0.083(2) 0.100(2) -0.007(1) 0.021(1) 0.003(2) O O11 0.071(2) 0.070(1) 0.062(1) -0.021(1) 0.012(1) 0.013(1) O N1 0.056(2) 0.044(1) 0.055(1) 0.011(1) 0.012(1) 0.015(1) N N2 0.062(2) 0.033(1) 0.054(1) -0.002(1) 0.001(1) 0.009(1) N N3 0.035(1) 0.042(1) 0.056(1) -0.002(1) 0.003(1) 0.013(1) N N4 0.041(1) 0.044(1) 0.062(2) -0.009(1) 0.008(1) 0.003(1) N C1 0.044(2) 0.048(2) 0.049(2) -0.005(1) 0.006(1) 0.012(1) C C2 0.045(2) 0.050(2) 0.051(2) -0.002(1) 0.005(1) 0.018(1) C C3 0.057(2) 0.062(2) 0.049(2) -0.007(2) -0.002(2) 0.019(2) C C4 0.065(2) 0.064(2) 0.045(2) -0.010(2) 0.004(2) 0.008(2) C C5 0.060(2) 0.051(2) 0.054(2) -0.002(2) 0.008(2) 0.007(2) C C6 0.051(2) 0.042(2) 0.049(2) -0.005(1) 0.004(2) 0.006(1) C C7 0.053(2) 0.052(2) 0.054(2) 0.006(2) 0.005(2) 0.018(1) C C8 0.072(2) 0.047(2) 0.069(2) 0.016(2) 0.018(2) 0.017(2) C C9 0.082(2) 0.047(2) 0.067(2) 0.013(2) 0.025(2) 0.020(2) C C10 0.084(3) 0.073(2) 0.081(2) 0.008(2) 0.028(2) 0.003(2) C C11 0.097(3) 0.066(2) 0.096(3) -0.008(2) 0.032(2) -0.003(2) C C12 0.096(3) 0.059(2) 0.118(3) -0.001(2) 0.039(2) 0.010(2) C C13 0.128(3) 0.089(3) 0.198(5) -0.017(3) 0.094(3) -0.029(3) C C14 0.126(3) 0.073(3) 0.176(4) -0.015(3) 0.089(3) -0.035(3) C C15 0.057(2) 0.038(2) 0.059(2) -0.001(2) 0.003(2) -0.001(1) C C16 0.070(2) 0.044(2) 0.071(2) 0.008(2) 0.006(2) 0.010(2) C C17 0.079(2) 0.039(2) 0.059(2) 0.004(2) -0.006(2) 0.014(2) C C18 0.111(3) 0.052(2) 0.087(3) -0.012(2) -0.003(3) 0.001(2) C C19 0.153(4) 0.071(3) 0.093(3) -0.030(3) -0.014(3) 0.002(3) C C20 0.096(3) 0.062(2) 0.098(3) -0.029(2) -0.035(2) 0.032(2) C C21 0.087(3) 0.085(3) 0.092(3) -0.014(2) 0.001(2) 0.031(2) C C22 0.100(3) 0.056(2) 0.073(2) -0.016(2) 0.003(2) 0.010(2) C C23 0.083(3) 0.067(2) 0.118(3) -0.011(2) 0.022(3) 0.014(2) C C24 0.131(4) 0.049(2) 0.131(4) -0.017(3) 0.036(3) 0.011(2) C C25 0.153(4) 0.058(2) 0.064(2) 0.012(3) 0.024(3) 0.013(2) C C26 0.116(4) 0.061(2) 0.111(3) 0.017(2) 0.002(3) 0.012(2) C C27 0.078(3) 0.058(2) 0.106(3) 0.008(2) -0.006(2) 0.016(2) C C28 0.079(2) 0.046(2) 0.053(2) -0.011(2) 0.015(2) 0.005(2) C C29 0.046(2) 0.052(2) 0.064(2) -0.007(2) 0.002(2) 0.016(2) C C30 0.040(2) 0.048(2) 0.055(2) 0.010(1) 0.007(1) 0.016(1) C C31 0.040(2) 0.046(2) 0.048(2) 0.009(1) 0.000(1) 0.010(1) C C32 0.048(2) 0.070(2) 0.050(2) 0.017(2) 0.007(2) 0.011(2) C C33 0.055(2) 0.074(2) 0.047(2) 0.015(2) -0.002(2) 0.001(2) C C34 0.044(2) 0.062(2) 0.054(2) 0.008(2) -0.002(2) -0.003(2) C C35 0.042(2) 0.045(2) 0.051(2) 0.002(1) -0.002(1) 0.007(1) C C36 0.041(2) 0.037(1) 0.049(2) 0.006(1) -0.004(1) 0.010(1) C C37 0.046(2) 0.047(2) 0.068(2) -0.005(2) -0.003(2) -0.003(2) C C38 0.046(2) 0.060(2) 0.077(2) -0.008(2) 0.008(2) -0.001(2) C C39 0.053(2) 0.060(2) 0.061(2) -0.010(2) 0.000(2) 0.015(2) C C40 0.082(3) 0.067(2) 0.091(3) -0.015(2) -0.009(2) 0.008(2) C C41 0.138(4) 0.075(3) 0.115(4) -0.030(3) -0.018(3) 0.019(3) C C42 0.159(5) 0.072(3) 0.144(4) -0.035(3) -0.021(4) 0.041(3) C C43 0.160(5) 0.107(3) 0.251(6) -0.007(4) -0.061(5) 0.104(3) C C44 0.109(4) 0.086(3) 0.193(5) -0.018(3) -0.050(4) 0.063(3) C C45 0.121(4) 0.099(3) 0.046(2) 0.005(3) 0.000(2) 0.011(2) C C46 0.110(3) 0.093(3) 0.176(5) -0.014(3) 0.068(3) -0.003(3) C C47 0.123(4) 0.101(3) 0.155(4) -0.054(3) -0.027(4) 0.049(3) C C48 0.299(8) 0.043(2) 0.092(3) -0.012(4) 0.026(4) 0.018(2) C C49 0.081(3) 0.139(4) 0.047(2) 0.010(3) -0.003(2) -0.013(2) C C50 0.239(8) 0.073(3) 0.303(9) -0.042(4) 0.010(7) 0.070(4) C C51 0.047(2) 0.058(2) 0.050(2) -0.003(2) 0.001(2) 0.004(2) C C52 0.122(4) 0.071(2) 0.074(2) -0.014(3) -0.036(2) 0.007(2) C C53 0.064(2) 0.043(2) 0.059(2) 0.015(2) 0.005(2) 0.013(1) C C54 0.143(4) 0.050(2) 0.076(2) 0.003(2) 0.032(3) 0.000(2) C C55 0.058(2) 0.051(2) 0.064(2) 0.007(2) -0.008(2) 0.014(2) C C56 0.120(3) 0.060(2) 0.106(3) 0.010(2) -0.043(3) 0.027(2) C C57 0.050(2) 0.088(3) 0.058(2) -0.013(2) -0.002(2) 0.012(2) C C58 0.103(3) 0.124(3) 0.073(2) -0.036(3) 0.028(2) 0.015(2) C _refine_special_details ;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^) \s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^ P = 0.0400 ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 22297 _refine_ls_number_parameters 802 _refine_ls_number_constraints 0 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.106 _refine_ls_R_factor_obs 0.106 _refine_ls_wR_factor_obs 0.145 _conventional_R1_(I>2\s(I)) 0.051 _reflections_with_I>2\s(I) 8481 _refine_ls_shift/esd_max 0.015 _refine_ls_shift/esd_mean 0.001 _refine_ls_goodness_of_fit_all 0.961 _refine_ls_goodness_of_fit_obs 0.961 _refine_diff_density_max 1.439 _refine_diff_density_min -.832 _refine_diff_density_esd 0.542 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O1 1.910(2) 1_555 1_555 yes Cu1 O2 1.980(2) 1_555 1_555 yes Cu1 O6 1.927(2) 1_555 1_555 yes Cu1 N1 1.979(3) 1_555 1_555 yes Cu2 O1 1.923(2) 1_555 1_555 yes Cu2 O2 1.983(2) 1_555 1_555 yes Cu2 O8 1.942(2) 1_555 1_555 yes Cu2 O10 2.261(3) 1_555 1_555 yes Cu2 N2 1.982(2) 1_555 1_555 yes Cu3 O1 1.915(2) 1_555 1_555 yes Cu3 O3 1.979(2) 1_555 1_555 yes Cu3 O5 1.929(2) 1_555 1_555 yes Cu3 N3 1.989(3) 1_555 1_555 yes Cu4 O1 1.925(2) 1_555 1_555 yes Cu4 O3 1.977(2) 1_555 1_555 yes Cu4 O9 2.271(2) 1_555 1_555 yes Cu4 O11 1.929(3) 1_555 1_555 yes Cu4 N4 1.995(2) 1_555 1_555 yes F1 C46 1.321(8) 1_555 1_555 yes F2 C46 1.312(7) 1_555 1_555 yes F3 C46 1.333(6) 1_555 1_555 yes F4 C48 1.180(7) 1_555 1_555 yes F5 C48 1.311(9) 1_555 1_555 yes F6 C48 1.250(8) 1_555 1_555 yes F7 C47 1.343(7) 1_555 1_555 yes F8 C47 1.264(7) 1_555 1_555 yes F9 C47 1.241(7) 1_555 1_555 yes F10 C50 1.322(10) 1_555 1_555 yes F11 C50 1.351(11) 1_555 1_555 yes F12 C50 1.175(11) 1_555 1_555 yes O2 C1 1.311(4) 1_555 1_555 yes O3 C36 1.314(3) 1_555 1_555 yes O4 C51 1.220(4) 1_555 1_555 yes O5 C51 1.281(4) 1_555 1_555 yes O6 C53 1.273(4) 1_555 1_555 yes O7 C53 1.236(4) 1_555 1_555 yes O8 C55 1.280(4) 1_555 1_555 yes O9 C55 1.225(4) 1_555 1_555 yes O10 C57 1.228(5) 1_555 1_555 yes O11 C57 1.278(4) 1_555 1_555 yes N1 C7 1.281(4) 1_555 1_555 yes N1 C8 1.474(4) 1_555 1_555 yes N2 C15 1.281(4) 1_555 1_555 yes N2 C16 1.487(4) 1_555 1_555 yes N3 C29 1.475(4) 1_555 1_555 yes N3 C30 1.294(4) 1_555 1_555 yes N4 C37 1.299(4) 1_555 1_555 yes N4 C38 1.485(4) 1_555 1_555 yes C1 C2 1.407(5) 1_555 1_555 yes C1 C6 1.420(4) 1_555 1_555 yes C2 C3 1.416(4) 1_555 1_555 yes C2 C7 1.448(4) 1_555 1_555 yes C3 C4 1.360(5) 1_555 1_555 yes C3 H1 0.970 1_555 1_555 yes C4 C5 1.374(5) 1_555 1_555 yes C4 C45 1.517(5) 1_555 1_555 yes C5 C6 1.402(5) 1_555 1_555 yes C5 H2 0.970 1_555 1_555 yes C6 C15 1.434(5) 1_555 1_555 yes C7 H3 0.970 1_555 1_555 yes C8 C9 1.494(5) 1_555 1_555 yes C8 H4 0.970 1_555 1_555 yes C8 H5 0.970 1_555 1_555 yes C9 C10 1.366(5) 1_555 1_555 yes C9 C14 1.370(7) 1_555 1_555 yes C10 C11 1.374(6) 1_555 1_555 yes C10 H6 0.970 1_555 1_555 yes C11 C12 1.341(7) 1_555 1_555 yes C11 H7 0.970 1_555 1_555 yes C12 C13 1.364(7) 1_555 1_555 yes C12 C46 1.464(7) 1_555 1_555 yes C13 C14 1.388(7) 1_555 1_555 yes C13 H8 0.970 1_555 1_555 yes C14 H9 0.970 1_555 1_555 yes C15 H10 0.970 1_555 1_555 yes C16 C17 1.479(5) 1_555 1_555 yes C16 H11 0.970 1_555 1_555 yes C16 H12 0.970 1_555 1_555 yes C17 C18 1.393(5) 1_555 1_555 yes C17 C22 1.377(6) 1_555 1_555 yes C18 C19 1.368(7) 1_555 1_555 yes C18 H13 0.970 1_555 1_555 yes C19 C20 1.353(7) 1_555 1_555 yes C19 H14 0.970 1_555 1_555 yes C20 C21 1.371(6) 1_555 1_555 yes C20 C47 1.496(7) 1_555 1_555 yes C21 C22 1.390(6) 1_555 1_555 yes C21 H15 0.970 1_555 1_555 yes C22 H16 0.970 1_555 1_555 yes C23 C24 1.409(6) 1_555 1_555 yes C23 C28 1.383(5) 1_555 1_555 yes C23 H17 0.970 1_555 1_555 yes C24 C25 1.361(8) 1_555 1_555 yes C24 H18 0.970 1_555 1_555 yes C25 C26 1.344(7) 1_555 1_555 yes C25 C48 1.460(6) 1_555 1_555 yes C26 C27 1.385(6) 1_555 1_555 yes C26 H19 0.970 1_555 1_555 yes C27 C28 1.374(6) 1_555 1_555 yes C27 H20 0.970 1_555 1_555 yes C28 C29 1.511(5) 1_555 1_555 yes C29 H21 0.970 1_555 1_555 yes C29 H22 0.970 1_555 1_555 yes C30 C31 1.427(4) 1_555 1_555 yes C30 H23 0.970 1_555 1_555 yes C31 C32 1.410(4) 1_555 1_555 yes C31 C36 1.411(4) 1_555 1_555 yes C32 C33 1.382(5) 1_555 1_555 yes C32 H24 0.970 1_555 1_555 yes C33 C34 1.361(5) 1_555 1_555 yes C33 C49 1.514(5) 1_555 1_555 yes C34 C35 1.407(4) 1_555 1_555 yes C34 H25 0.970 1_555 1_555 yes C35 C36 1.397(4) 1_555 1_555 yes C35 C37 1.450(5) 1_555 1_555 yes C37 H26 0.970 1_555 1_555 yes C38 C39 1.499(5) 1_555 1_555 yes C38 H27 0.970 1_555 1_555 yes C38 H28 0.970 1_555 1_555 yes C39 C40 1.352(5) 1_555 1_555 yes C39 C44 1.339(7) 1_555 1_555 yes C40 C41 1.362(6) 1_555 1_555 yes C40 H29 0.970 1_555 1_555 yes C41 C42 1.318(8) 1_555 1_555 yes C41 H30 0.970 1_555 1_555 yes C42 C43 1.309(9) 1_555 1_555 yes C42 C50 1.554(7) 1_555 1_555 yes C43 C44 1.421(7) 1_555 1_555 yes C43 H31 0.970 1_555 1_555 yes C44 H32 0.970 1_555 1_555 yes C45 H33 0.961 1_555 1_555 yes C45 H34 0.989 1_555 1_555 yes C45 H35 0.976 1_555 1_555 yes C49 H36 0.973 1_555 1_555 yes C49 H37 0.989 1_555 1_555 yes C49 H38 0.972 1_555 1_555 yes C51 C52 1.499(5) 1_555 1_555 yes C52 H39 0.974 1_555 1_555 yes C52 H40 0.993 1_555 1_555 yes C52 H41 0.961 1_555 1_555 yes C53 C54 1.492(5) 1_555 1_555 yes C54 H42 0.970 1_555 1_555 yes C54 H43 0.988 1_555 1_555 yes C54 H44 0.973 1_555 1_555 yes C55 C56 1.495(6) 1_555 1_555 yes C56 H45 0.996 1_555 1_555 yes C56 H46 0.981 1_555 1_555 yes C56 H47 0.953 1_555 1_555 yes C57 C58 1.502(6) 1_555 1_555 yes C58 H48 0.975 1_555 1_555 yes C58 H49 0.987 1_555 1_555 yes C58 H50 0.983 1_555 1_555 yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu1 O2 80.1(1) 1_555 1_555 1_555 yes O1 Cu1 O6 93.4(1) 1_555 1_555 1_555 yes O1 Cu1 N1 169.0(1) 1_555 1_555 1_555 yes O2 Cu1 O6 164.7(1) 1_555 1_555 1_555 yes O2 Cu1 N1 90.6(1) 1_555 1_555 1_555 yes O6 Cu1 N1 94.2(1) 1_555 1_555 1_555 yes O1 Cu2 O2 79.7(1) 1_555 1_555 1_555 yes O1 Cu2 O8 95.4(1) 1_555 1_555 1_555 yes O1 Cu2 O10 97.2(1) 1_555 1_555 1_555 yes O1 Cu2 N2 164.5(1) 1_555 1_555 1_555 yes O2 Cu2 O8 170.0(1) 1_555 1_555 1_555 yes O2 Cu2 O10 89.3(1) 1_555 1_555 1_555 yes O2 Cu2 N2 89.9(1) 1_555 1_555 1_555 yes O8 Cu2 O10 99.9(1) 1_555 1_555 1_555 yes O8 Cu2 N2 93.1(1) 1_555 1_555 1_555 yes O10 Cu2 N2 94.1(1) 1_555 1_555 1_555 yes O1 Cu3 O3 79.7(1) 1_555 1_555 1_555 yes O1 Cu3 O5 94.6(1) 1_555 1_555 1_555 yes O1 Cu3 N3 166.9(1) 1_555 1_555 1_555 yes O3 Cu3 O5 167.2(1) 1_555 1_555 1_555 yes O3 Cu3 N3 90.5(1) 1_555 1_555 1_555 yes O5 Cu3 N3 93.1(1) 1_555 1_555 1_555 yes O1 Cu4 O3 79.5(1) 1_555 1_555 1_555 yes O1 Cu4 O9 95.8(1) 1_555 1_555 1_555 yes O1 Cu4 O11 94.7(1) 1_555 1_555 1_555 yes O1 Cu4 N4 164.5(1) 1_555 1_555 1_555 yes O3 Cu4 O9 85.3(1) 1_555 1_555 1_555 yes O3 Cu4 O11 168.1(1) 1_555 1_555 1_555 yes O3 Cu4 N4 90.3(1) 1_555 1_555 1_555 yes O9 Cu4 O11 105.8(1) 1_555 1_555 1_555 yes O9 Cu4 N4 95.0(1) 1_555 1_555 1_555 yes O11 Cu4 N4 93.0(1) 1_555 1_555 1_555 yes Cu1 O1 Cu2 102.4(1) 1_555 1_555 1_555 yes Cu1 O1 Cu3 109.9(1) 1_555 1_555 1_555 yes Cu1 O1 Cu4 116.1(1) 1_555 1_555 1_555 yes Cu2 O1 Cu3 115.8(1) 1_555 1_555 1_555 yes Cu2 O1 Cu4 110.8(1) 1_555 1_555 1_555 yes Cu3 O1 Cu4 102.4(1) 1_555 1_555 1_555 yes Cu1 O2 Cu2 97.8(1) 1_555 1_555 1_555 yes Cu1 O2 C1 129.3(2) 1_555 1_555 1_555 yes Cu2 O2 C1 132.0(2) 1_555 1_555 1_555 yes Cu3 O3 Cu4 98.2(1) 1_555 1_555 1_555 yes Cu3 O3 C36 129.4(2) 1_555 1_555 1_555 yes Cu4 O3 C36 131.9(2) 1_555 1_555 1_555 yes Cu3 O5 C51 125.0(2) 1_555 1_555 1_555 yes Cu1 O6 C53 125.5(2) 1_555 1_555 1_555 yes Cu2 O8 C55 126.8(2) 1_555 1_555 1_555 yes Cu4 O9 C55 126.8(2) 1_555 1_555 1_555 yes Cu2 O10 C57 120.7(2) 1_555 1_555 1_555 yes Cu4 O11 C57 125.9(2) 1_555 1_555 1_555 yes Cu1 N1 C7 125.0(2) 1_555 1_555 1_555 yes Cu1 N1 C8 119.6(2) 1_555 1_555 1_555 yes C7 N1 C8 115.3(3) 1_555 1_555 1_555 yes Cu2 N2 C15 124.7(2) 1_555 1_555 1_555 yes Cu2 N2 C16 120.4(2) 1_555 1_555 1_555 yes C15 N2 C16 114.9(3) 1_555 1_555 1_555 yes Cu3 N3 C29 120.2(2) 1_555 1_555 1_555 yes Cu3 N3 C30 123.7(2) 1_555 1_555 1_555 yes C29 N3 C30 116.0(3) 1_555 1_555 1_555 yes Cu4 N4 C37 124.6(2) 1_555 1_555 1_555 yes Cu4 N4 C38 120.6(2) 1_555 1_555 1_555 yes C37 N4 C38 114.7(3) 1_555 1_555 1_555 yes O2 C1 C2 121.6(3) 1_555 1_555 1_555 yes O2 C1 C6 120.2(3) 1_555 1_555 1_555 yes C2 C1 C6 118.2(3) 1_555 1_555 1_555 yes C1 C2 C3 119.7(3) 1_555 1_555 1_555 yes C1 C2 C7 124.4(3) 1_555 1_555 1_555 yes C3 C2 C7 115.9(3) 1_555 1_555 1_555 yes C2 C3 C4 122.4(3) 1_555 1_555 1_555 yes C2 C3 H1 118.8 1_555 1_555 1_555 yes C4 C3 H1 118.8 1_555 1_555 1_555 yes C3 C4 C5 117.5(3) 1_555 1_555 1_555 yes C3 C4 C45 121.6(4) 1_555 1_555 1_555 yes C5 C4 C45 120.9(3) 1_555 1_555 1_555 yes C4 C5 C6 123.7(3) 1_555 1_555 1_555 yes C4 C5 H2 118.2 1_555 1_555 1_555 yes C6 C5 H2 118.2 1_555 1_555 1_555 yes C1 C6 C5 118.5(3) 1_555 1_555 1_555 yes C1 C6 C15 123.2(3) 1_555 1_555 1_555 yes C5 C6 C15 118.2(3) 1_555 1_555 1_555 yes N1 C7 C2 126.8(3) 1_555 1_555 1_555 yes N1 C7 H3 116.6 1_555 1_555 1_555 yes C2 C7 H3 116.6 1_555 1_555 1_555 yes N1 C8 C9 111.4(3) 1_555 1_555 1_555 yes N1 C8 H4 109.0 1_555 1_555 1_555 yes N1 C8 H5 109.0 1_555 1_555 1_555 yes C9 C8 H4 109.0 1_555 1_555 1_555 yes C9 C8 H5 109.0 1_555 1_555 1_555 yes H4 C8 H5 109.5 1_555 1_555 1_555 yes C8 C9 C10 120.1(3) 1_555 1_555 1_555 yes C8 C9 C14 122.7(3) 1_555 1_555 1_555 yes C10 C9 C14 117.0(4) 1_555 1_555 1_555 yes C9 C10 C11 121.7(4) 1_555 1_555 1_555 yes C9 C10 H6 119.1 1_555 1_555 1_555 yes C11 C10 H6 119.1 1_555 1_555 1_555 yes C10 C11 C12 120.7(4) 1_555 1_555 1_555 yes C10 C11 H7 119.6 1_555 1_555 1_555 yes C12 C11 H7 119.6 1_555 1_555 1_555 yes C11 C12 C13 119.4(4) 1_555 1_555 1_555 yes C11 C12 C46 121.4(4) 1_555 1_555 1_555 yes C13 C12 C46 119.1(5) 1_555 1_555 1_555 yes C12 C13 C14 119.7(5) 1_555 1_555 1_555 yes C12 C13 H8 120.1 1_555 1_555 1_555 yes C14 C13 H8 120.1 1_555 1_555 1_555 yes C9 C14 C13 121.4(4) 1_555 1_555 1_555 yes C9 C14 H9 119.3 1_555 1_555 1_555 yes C13 C14 H9 119.3 1_555 1_555 1_555 yes N2 C15 C6 129.3(3) 1_555 1_555 1_555 yes N2 C15 H10 115.3 1_555 1_555 1_555 yes C6 C15 H10 115.3 1_555 1_555 1_555 yes N2 C16 C17 110.3(3) 1_555 1_555 1_555 yes N2 C16 H11 109.3 1_555 1_555 1_555 yes N2 C16 H12 109.3 1_555 1_555 1_555 yes C17 C16 H11 109.3 1_555 1_555 1_555 yes C17 C16 H12 109.3 1_555 1_555 1_555 yes H11 C16 H12 109.5 1_555 1_555 1_555 yes C16 C17 C18 120.0(3) 1_555 1_555 1_555 yes C16 C17 C22 121.8(3) 1_555 1_555 1_555 yes C18 C17 C22 118.2(4) 1_555 1_555 1_555 yes C17 C18 C19 120.3(4) 1_555 1_555 1_555 yes C17 C18 H13 119.8 1_555 1_555 1_555 yes C19 C18 H13 119.8 1_555 1_555 1_555 yes C18 C19 C20 121.1(4) 1_555 1_555 1_555 yes C18 C19 H14 119.5 1_555 1_555 1_555 yes C20 C19 H14 119.5 1_555 1_555 1_555 yes C19 C20 C21 120.1(4) 1_555 1_555 1_555 yes C19 C20 C47 123.4(4) 1_555 1_555 1_555 yes C21 C20 C47 116.4(4) 1_555 1_555 1_555 yes C20 C21 C22 119.4(4) 1_555 1_555 1_555 yes C20 C21 H15 120.3 1_555 1_555 1_555 yes C22 C21 H15 120.3 1_555 1_555 1_555 yes C17 C22 C21 120.9(3) 1_555 1_555 1_555 yes C17 C22 H16 119.6 1_555 1_555 1_555 yes C21 C22 H16 119.6 1_555 1_555 1_555 yes C24 C23 C28 120.1(4) 1_555 1_555 1_555 yes C24 C23 H17 119.9 1_555 1_555 1_555 yes C28 C23 H17 119.9 1_555 1_555 1_555 yes C23 C24 C25 120.0(4) 1_555 1_555 1_555 yes C23 C24 H18 120.0 1_555 1_555 1_555 yes C25 C24 H18 120.0 1_555 1_555 1_555 yes C24 C25 C26 120.1(4) 1_555 1_555 1_555 yes C24 C25 C48 120.7(5) 1_555 1_555 1_555 yes C26 C25 C48 119.1(5) 1_555 1_555 1_555 yes C25 C26 C27 120.5(5) 1_555 1_555 1_555 yes C25 C26 H19 119.8 1_555 1_555 1_555 yes C27 C26 H19 119.8 1_555 1_555 1_555 yes C26 C27 C28 121.5(4) 1_555 1_555 1_555 yes C26 C27 H20 119.2 1_555 1_555 1_555 yes C28 C27 H20 119.2 1_555 1_555 1_555 yes C23 C28 C27 117.7(3) 1_555 1_555 1_555 yes C23 C28 C29 117.5(3) 1_555 1_555 1_555 yes C27 C28 C29 124.8(3) 1_555 1_555 1_555 yes N3 C29 C28 111.8(3) 1_555 1_555 1_555 yes N3 C29 H21 108.9 1_555 1_555 1_555 yes N3 C29 H22 108.9 1_555 1_555 1_555 yes C28 C29 H21 108.9 1_555 1_555 1_555 yes C28 C29 H22 108.9 1_555 1_555 1_555 yes H21 C29 H22 109.5 1_555 1_555 1_555 yes N3 C30 C31 127.8(3) 1_555 1_555 1_555 yes N3 C30 H23 116.1 1_555 1_555 1_555 yes C31 C30 H23 116.1 1_555 1_555 1_555 yes C30 C31 C32 116.0(3) 1_555 1_555 1_555 yes C30 C31 C36 124.7(3) 1_555 1_555 1_555 yes C32 C31 C36 119.1(3) 1_555 1_555 1_555 yes C31 C32 C33 122.3(3) 1_555 1_555 1_555 yes C31 C32 H24 118.8 1_555 1_555 1_555 yes C33 C32 H24 118.8 1_555 1_555 1_555 yes C32 C33 C34 117.5(3) 1_555 1_555 1_555 yes C32 C33 C49 120.9(3) 1_555 1_555 1_555 yes C34 C33 C49 121.6(3) 1_555 1_555 1_555 yes C33 C34 C35 122.9(3) 1_555 1_555 1_555 yes C33 C34 H25 118.6 1_555 1_555 1_555 yes C35 C34 H25 118.6 1_555 1_555 1_555 yes C34 C35 C36 119.7(3) 1_555 1_555 1_555 yes C34 C35 C37 115.9(3) 1_555 1_555 1_555 yes C36 C35 C37 124.5(3) 1_555 1_555 1_555 yes O3 C36 C31 120.8(2) 1_555 1_555 1_555 yes O3 C36 C35 120.7(3) 1_555 1_555 1_555 yes C31 C36 C35 118.4(3) 1_555 1_555 1_555 yes N4 C37 C35 127.9(3) 1_555 1_555 1_555 yes N4 C37 H26 116.0 1_555 1_555 1_555 yes C35 C37 H26 116.0 1_555 1_555 1_555 yes N4 C38 C39 114.2(3) 1_555 1_555 1_555 yes N4 C38 H27 108.3 1_555 1_555 1_555 yes N4 C38 H28 108.3 1_555 1_555 1_555 yes C39 C38 H27 108.3 1_555 1_555 1_555 yes C39 C38 H28 108.3 1_555 1_555 1_555 yes H27 C38 H28 109.5 1_555 1_555 1_555 yes C38 C39 C40 119.6(3) 1_555 1_555 1_555 yes C38 C39 C44 121.6(3) 1_555 1_555 1_555 yes C40 C39 C44 118.7(4) 1_555 1_555 1_555 yes C39 C40 C41 122.1(4) 1_555 1_555 1_555 yes C39 C40 H29 118.9 1_555 1_555 1_555 yes C41 C40 H29 118.9 1_555 1_555 1_555 yes C40 C41 C42 118.8(5) 1_555 1_555 1_555 yes C40 C41 H30 120.6 1_555 1_555 1_555 yes C42 C41 H30 120.6 1_555 1_555 1_555 yes C41 C42 C43 121.7(5) 1_555 1_555 1_555 yes C41 C42 C50 123.1(6) 1_555 1_555 1_555 yes C43 C42 C50 115.1(6) 1_555 1_555 1_555 yes C42 C43 C44 120.2(6) 1_555 1_555 1_555 yes C42 C43 H31 119.9 1_555 1_555 1_555 yes C44 C43 H31 119.9 1_555 1_555 1_555 yes C39 C44 C43 118.4(5) 1_555 1_555 1_555 yes C39 C44 H32 120.8 1_555 1_555 1_555 yes C43 C44 H32 120.8 1_555 1_555 1_555 yes C4 C45 H33 111.1 1_555 1_555 1_555 yes C4 C45 H34 109.6 1_555 1_555 1_555 yes C4 C45 H35 110.3 1_555 1_555 1_555 yes H33 C45 H34 108.6 1_555 1_555 1_555 yes H33 C45 H35 109.7 1_555 1_555 1_555 yes H34 C45 H35 107.4 1_555 1_555 1_555 yes F1 C46 F2 102.7(5) 1_555 1_555 1_555 yes F1 C46 F3 105.2(5) 1_555 1_555 1_555 yes F1 C46 C12 114.1(5) 1_555 1_555 1_555 yes F2 C46 F3 105.3(4) 1_555 1_555 1_555 yes F2 C46 C12 113.6(5) 1_555 1_555 1_555 yes F3 C46 C12 114.8(5) 1_555 1_555 1_555 yes F7 C47 F8 105.5(4) 1_555 1_555 1_555 yes F7 C47 F9 101.5(5) 1_555 1_555 1_555 yes F7 C47 C20 110.2(5) 1_555 1_555 1_555 yes F8 C47 F9 107.7(5) 1_555 1_555 1_555 yes F8 C47 C20 113.5(5) 1_555 1_555 1_555 yes F9 C47 C20 117.2(5) 1_555 1_555 1_555 yes F4 C48 F5 102.8(5) 1_555 1_555 1_555 yes F4 C48 F6 111.8(6) 1_555 1_555 1_555 yes F4 C48 C25 117.6(5) 1_555 1_555 1_555 yes F5 C48 F6 96.7(5) 1_555 1_555 1_555 yes F5 C48 C25 110.6(6) 1_555 1_555 1_555 yes F6 C48 C25 114.5(4) 1_555 1_555 1_555 yes C33 C49 H36 110.1 1_555 1_555 1_555 yes C33 C49 H37 109.9 1_555 1_555 1_555 yes C33 C49 H38 111.9 1_555 1_555 1_555 yes H36 C49 H37 107.7 1_555 1_555 1_555 yes H36 C49 H38 109.2 1_555 1_555 1_555 yes H37 C49 H38 107.9 1_555 1_555 1_555 yes F10 C50 F11 99.9(7) 1_555 1_555 1_555 yes F10 C50 F12 109.8(7) 1_555 1_555 1_555 yes F10 C50 C42 109.2(6) 1_555 1_555 1_555 yes F11 C50 F12 109.3(8) 1_555 1_555 1_555 yes F11 C50 C42 106.2(6) 1_555 1_555 1_555 yes F12 C50 C42 120.4(7) 1_555 1_555 1_555 yes O4 C51 O5 126.0(3) 1_555 1_555 1_555 yes O4 C51 C52 119.4(3) 1_555 1_555 1_555 yes O5 C51 C52 114.6(3) 1_555 1_555 1_555 yes C51 C52 H39 110.7 1_555 1_555 1_555 yes C51 C52 H40 109.4 1_555 1_555 1_555 yes C51 C52 H41 111.3 1_555 1_555 1_555 yes H39 C52 H40 107.3 1_555 1_555 1_555 yes H39 C52 H41 109.8 1_555 1_555 1_555 yes H40 C52 H41 108.3 1_555 1_555 1_555 yes O6 C53 O7 125.1(3) 1_555 1_555 1_555 yes O6 C53 C54 115.3(3) 1_555 1_555 1_555 yes O7 C53 C54 119.5(3) 1_555 1_555 1_555 yes C53 C54 H42 111.5 1_555 1_555 1_555 yes C53 C54 H43 110.0 1_555 1_555 1_555 yes C53 C54 H44 110.2 1_555 1_555 1_555 yes H42 C54 H43 108.1 1_555 1_555 1_555 yes H42 C54 H44 109.2 1_555 1_555 1_555 yes H43 C54 H44 107.8 1_555 1_555 1_555 yes O8 C55 O9 125.4(3) 1_555 1_555 1_555 yes O8 C55 C56 115.5(3) 1_555 1_555 1_555 yes O9 C55 C56 119.0(3) 1_555 1_555 1_555 yes C55 C56 H45 109.3 1_555 1_555 1_555 yes C55 C56 H46 110.0 1_555 1_555 1_555 yes C55 C56 H47 111.9 1_555 1_555 1_555 yes H45 C56 H46 106.5 1_555 1_555 1_555 yes H45 C56 H47 108.9 1_555 1_555 1_555 yes H46 C56 H47 110.1 1_555 1_555 1_555 yes O10 C57 O11 125.7(4) 1_555 1_555 1_555 yes O10 C57 C58 119.6(3) 1_555 1_555 1_555 yes O11 C57 C58 114.7(3) 1_555 1_555 1_555 yes C57 C58 H48 109.3 1_555 1_555 1_555 yes C57 C58 H49 112.6 1_555 1_555 1_555 yes C57 C58 H50 113.0 1_555 1_555 1_555 yes H48 C58 H49 107.1 1_555 1_555 1_555 yes H48 C58 H50 107.5 1_555 1_555 1_555 yes H49 C58 H50 107.0 1_555 1_555 1_555 yes