# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1788 data_cutp9 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H43 Cu F18 N6 O6 P3' _chemical_formula_weight 1058.13 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.654(2) _cell_length_b 11.277(2) _cell_length_c 21.593(4) _cell_angle_alpha 74.93(3) _cell_angle_beta 79.94(3) _cell_angle_gamma 86.42(3) _cell_volume 2003.2(7) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 250 _cell_measurement_theta_min 1.98 _cell_measurement_theta_max 25.10 _exptl_crystal_description block _exptl_crystal_colour blue _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.754 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1074 _exptl_absorpt_coefficient_mu 0.799 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ; Delft Instruments FAST TV area-detector diffractometer' ; _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 9155 _diffrn_reflns_av_R_equivalents 0.0967 _diffrn_reflns_av_sigmaI/netI 0.4276 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 25.10 _reflns_number_total 5832 _reflns_number_gt 1706 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'MADNES (Plugrath, 1992)' _computing_cell_refinement 'MADNES' _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5832 _refine_ls_number_parameters 554 _refine_ls_number_restraints 42 _refine_ls_R_factor_all 0.1749 _refine_ls_R_factor_gt 0.0569 _refine_ls_wR_factor_ref 0.1160 _refine_ls_wR_factor_gt 0.0927 _refine_ls_goodness_of_fit_ref 0.545 _refine_ls_restrained_S_all 0.544 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.51594(11) 0.76012(11) 0.69331(6) 0.0300(3) Uani 1 1 d . . . P1 P 1.6208(3) 1.1384(2) 0.07052(12) 0.0336(7) Uani 1 1 d D . . F11 F 1.6817(5) 1.1674(4) 0.1343(2) 0.0396(14) Uani 1 1 d . . . F12 F 1.4984(5) 1.0306(5) 0.1188(2) 0.0640(18) Uani 1 1 d D . . F13 F 1.7607(5) 1.0329(5) 0.0685(2) 0.0518(16) Uani 1 1 d D . . F14 F 1.7420(5) 1.2434(5) 0.0218(2) 0.0594(17) Uani 1 1 d D . . F15 F 1.4751(5) 1.2411(5) 0.0743(3) 0.0654(18) Uani 1 1 d D . . F16 F 1.5596(4) 1.1129(4) 0.0054(2) 0.0337(13) Uani 1 1 d . . . P2 P 0.7593(3) 1.3881(3) 0.44052(13) 0.0370(7) Uani 1 1 d . . . F21 F 0.6208(5) 1.4072(5) 0.4954(2) 0.0473(15) Uani 1 1 d . . . F22 F 0.6749(6) 1.4758(5) 0.3871(3) 0.0615(17) Uani 1 1 d . . . F23 F 0.8544(5) 1.4980(5) 0.4473(3) 0.0628(17) Uani 1 1 d . . . F24 F 0.8429(5) 1.2976(5) 0.4941(2) 0.0590(17) Uani 1 1 d . . . F25 F 0.6662(5) 1.2731(5) 0.4321(2) 0.0477(15) Uani 1 1 d . . . F26 F 0.8978(5) 1.3616(5) 0.3856(2) 0.0581(17) Uani 1 1 d . . . P3 P 1.0650(4) 0.3828(3) 0.80310(18) 0.0626(10) Uani 1 1 d U . . F31 F 0.9926(6) 0.5114(5) 0.7699(3) 0.077(2) Uani 1 1 d U . . F32 F 1.1255(12) 0.3599(8) 0.7377(4) 0.185(5) Uani 1 1 d U . . F33 F 0.9090(7) 0.3199(6) 0.8047(4) 0.118(3) Uani 1 1 d U . . F34 F 1.0000(8) 0.4004(7) 0.8716(3) 0.114(3) Uani 1 1 d U . . F35 F 1.2187(7) 0.4474(7) 0.8026(5) 0.155(4) Uani 1 1 d U . . F36 F 1.1374(6) 0.2557(5) 0.8374(3) 0.095(2) Uani 1 1 d U . . O2 O 0.5037(6) 0.7126(5) 0.7899(3) 0.0353(16) Uani 1 1 d . . . O1 O 0.2690(5) 0.7065(5) 0.7099(3) 0.0349(16) Uani 1 1 d . . . N1 N 0.4739(7) 0.9470(7) 0.6752(4) 0.030(2) Uani 1 1 d . . . N2 N 0.6274(7) 0.8123(6) 0.6064(3) 0.0178(17) Uani 1 1 d . . . N3 N 0.6086(6) 0.6009(6) 0.6800(3) 0.0210(18) Uani 1 1 d . . . N4 N 1.1204(7) 1.0964(7) 0.1756(3) 0.0277(19) Uani 1 1 d . . . H4 H 1.2018 1.1206 0.1409 0.033 Uiso 1 1 d R . . N5 N 1.1640(7) 1.3102(7) 0.0676(4) 0.039(2) Uani 1 1 d D . . H5 H 1.2486 1.2746 0.0951 0.047 Uiso 1 1 d RD . . N6 N 1.2350(7) 1.0414(7) 0.0562(3) 0.032(2) Uani 1 1 d D . . H6 H 1.3337 1.0257 0.0252 0.038 Uiso 1 1 d RD . . C1 C 0.3903(9) 1.0080(9) 0.7168(5) 0.035(3) Uani 1 1 d . . . H1 H 0.3495 0.9625 0.7596 0.042 Uiso 1 1 calc R . . C2 C 0.3620(9) 1.1315(8) 0.7001(4) 0.032(2) Uani 1 1 d . . . H2 H 0.3005 1.1718 0.7298 0.039 Uiso 1 1 calc R . . C3 C 0.4268(9) 1.1959(8) 0.6380(5) 0.036(3) Uani 1 1 d . . . H3 H 0.4118 1.2825 0.6249 0.043 Uiso 1 1 calc R . . C4 C 0.5150(8) 1.1342(8) 0.5939(4) 0.024(2) Uani 1 1 d . . . H4 H 0.5576 1.1776 0.5509 0.029 Uiso 1 1 calc R . . C5 C 0.5364(8) 1.0123(8) 0.6146(4) 0.019(2) Uani 1 1 d . . . C6 C 0.6279(8) 0.9319(9) 0.5772(4) 0.025(2) Uani 1 1 d . . . C7 C 0.7169(8) 0.9739(8) 0.5127(4) 0.023(2) Uani 1 1 d . . . H7 H 0.7137 1.0582 0.4902 0.027 Uiso 1 1 calc R . . C8 C 0.8065(8) 0.8911(8) 0.4839(4) 0.018(2) Uani 1 1 d . . . C9 C 0.7988(8) 0.7680(8) 0.5172(4) 0.025(2) Uani 1 1 d . . . H9 H 0.8556 0.7085 0.4977 0.030 Uiso 1 1 calc R . . C10 C 0.7098(8) 0.7306(8) 0.5783(4) 0.017(2) Uani 1 1 d . . . C11 C 0.6912(8) 0.6044(8) 0.6213(4) 0.022(2) Uani 1 1 d . . . C12 C 0.7532(9) 0.5038(8) 0.6013(4) 0.029(2) Uani 1 1 d . . . H1A H 0.8138 0.5117 0.5593 0.035 Uiso 1 1 calc R . . C13 C 0.7248(9) 0.3889(9) 0.6445(5) 0.041(3) Uani 1 1 d . . . H13 H 0.7629 0.3163 0.6321 0.049 Uiso 1 1 calc R . . C14 C 0.6409(9) 0.3825(9) 0.7053(5) 0.038(3) Uani 1 1 d . . . H14 H 0.6226 0.3055 0.7361 0.046 Uiso 1 1 calc R . . C15 C 0.5836(8) 0.4896(8) 0.7208(4) 0.028(2) Uani 1 1 d . . . H15 H 0.5232 0.4842 0.7627 0.034 Uiso 1 1 calc R . . C16 C 0.9056(8) 0.9310(8) 0.4188(4) 0.023(2) Uani 1 1 d D . . C17 C 0.9620(8) 1.0501(8) 0.3964(4) 0.026(2) Uani 1 1 d D . . H17 H 0.9348 1.1068 0.4225 0.031 Uiso 1 1 calc R . . C18 C 1.0609(8) 1.0877(8) 0.3344(4) 0.032(2) Uani 1 1 d D . . H18 H 1.0977 1.1695 0.3197 0.038 Uiso 1 1 calc R . . C19 C 1.1029(8) 1.0081(8) 0.2963(4) 0.021(2) Uiso 1 1 d D . . C20 C 1.0486(8) 0.8885(8) 0.3192(4) 0.028(2) Uani 1 1 d D . . H20 H 1.0785 0.8318 0.2933 0.033 Uiso 1 1 calc R . . C21 C 0.9520(8) 0.8498(8) 0.3787(4) 0.026(2) Uani 1 1 d D . . H2A H 0.9165 0.7676 0.3928 0.031 Uiso 1 1 calc R . . C22 C 1.2041(8) 1.0486(8) 0.2331(4) 0.027(2) Uani 1 1 d . . . H22A H 1.2729 0.9786 0.2253 0.033 Uiso 1 1 calc R . . H22B H 1.2725 1.1140 0.2353 0.033 Uiso 1 1 calc R . . C23 C 1.0287(10) 1.2095(9) 0.1772(5) 0.044(3) Uani 1 1 d . . . H23A H 0.9231 1.1872 0.2026 0.053 Uiso 1 1 calc R . . H23B H 1.0798 1.2568 0.2005 0.053 Uiso 1 1 calc R . . C24 C 1.0105(9) 1.2884(8) 0.1136(4) 0.039(3) Uani 1 1 d . . . H24A H 0.9640 1.3683 0.1190 0.047 Uiso 1 1 calc R . . H24B H 0.9371 1.2500 0.0945 0.047 Uiso 1 1 calc R . . C25 C 1.1758(11) 1.2653(9) 0.0057(5) 0.046(3) Uani 1 1 d . . . H25A H 1.1067 1.3179 -0.0227 0.055 Uiso 1 1 calc R . . H25B H 1.2849 1.2760 -0.0179 0.055 Uiso 1 1 calc R . . C26 C 1.1341(10) 1.1396(9) 0.0164(4) 0.048(3) Uani 1 1 d . . . H26A H 1.1383 1.1222 -0.0265 0.058 Uiso 1 1 calc R . . H26B H 1.0238 1.1301 0.0388 0.058 Uiso 1 1 calc R . . C27 C 1.1427(9) 0.9452(9) 0.1096(5) 0.042(3) Uani 1 1 d . . . H27A H 1.2158 0.8845 0.1318 0.050 Uiso 1 1 calc R . . H27B H 1.0754 0.9012 0.0905 0.050 Uiso 1 1 calc R . . C28 C 1.0408(9) 1.0045(9) 0.1587(4) 0.045(3) Uani 1 1 d . . . H28A H 0.9468 1.0424 0.1405 0.054 Uiso 1 1 calc R . . H28B H 1.0048 0.9399 0.1987 0.054 Uiso 1 1 calc R . . O1S O 0.7073(6) 0.5685(6) 0.8471(3) 0.0524(19) Uani 1 1 d . . . O2S O 0.5464(7) 0.7809(7) 0.1475(3) 0.077(2) Uani 1 1 d . . . O3S O 0.5388(7) 0.3715(7) 0.9194(3) 0.073(2) Uani 1 1 d . . . O4S O 0.7267(9) 0.4841(7) 0.0199(4) 0.115(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0356(7) 0.0282(8) 0.0244(8) -0.0087(6) 0.0024(5) 0.0019(5) P1 0.0283(16) 0.0427(19) 0.0306(18) -0.0139(15) -0.0008(12) 0.0034(13) F11 0.040(3) 0.050(4) 0.038(4) -0.024(3) -0.016(2) 0.011(3) F12 0.066(4) 0.088(5) 0.036(4) -0.002(4) -0.006(3) -0.041(3) F13 0.053(3) 0.055(4) 0.058(4) -0.032(3) -0.021(3) 0.027(3) F14 0.066(4) 0.066(4) 0.043(4) -0.005(3) 0.000(3) -0.034(3) F15 0.063(3) 0.086(5) 0.068(5) -0.052(4) -0.033(3) 0.042(3) F16 0.028(3) 0.051(4) 0.028(3) -0.021(3) -0.005(2) -0.001(2) P2 0.0394(17) 0.0383(19) 0.0350(19) -0.0120(15) -0.0071(14) 0.0010(13) F21 0.048(3) 0.040(4) 0.049(4) -0.016(3) 0.012(3) 0.003(3) F22 0.074(4) 0.041(4) 0.065(5) 0.000(3) -0.024(3) 0.010(3) F23 0.075(4) 0.070(5) 0.051(4) -0.032(4) 0.004(3) -0.033(3) F24 0.040(3) 0.093(5) 0.036(4) 0.003(3) -0.016(3) 0.002(3) F25 0.060(3) 0.040(4) 0.044(4) -0.011(3) -0.006(3) -0.011(3) F26 0.041(3) 0.074(5) 0.059(5) -0.029(4) 0.011(3) -0.004(3) P3 0.064(2) 0.040(2) 0.070(3) -0.005(2) 0.0129(18) -0.0027(17) F31 0.095(4) 0.045(5) 0.065(5) 0.008(4) 0.016(3) 0.027(3) F32 0.274(10) 0.111(8) 0.119(8) -0.026(7) 0.074(7) 0.074(8) F33 0.093(5) 0.087(6) 0.168(8) 0.015(5) -0.064(5) -0.033(4) F34 0.147(6) 0.126(7) 0.061(6) -0.021(5) -0.006(5) 0.010(5) F35 0.057(4) 0.112(7) 0.282(12) -0.015(7) -0.029(5) -0.042(5) F36 0.087(5) 0.043(5) 0.143(7) 0.004(5) -0.029(4) 0.005(4) O2 0.052(4) 0.035(4) 0.025(4) -0.016(3) -0.011(3) 0.004(3) O1 0.029(3) 0.034(4) 0.046(4) -0.024(4) 0.001(3) 0.002(3) N1 0.028(4) 0.033(5) 0.030(6) -0.007(5) -0.005(4) 0.004(4) N2 0.022(4) 0.008(4) 0.018(5) 0.001(4) 0.004(3) -0.001(3) N3 0.019(4) 0.021(5) 0.017(5) 0.001(4) 0.003(3) -0.001(3) N4 0.019(4) 0.042(6) 0.020(5) -0.012(4) 0.011(3) -0.012(4) N5 0.032(5) 0.050(6) 0.037(6) -0.010(5) -0.011(4) 0.005(4) N6 0.024(4) 0.049(6) 0.017(5) -0.006(4) 0.009(3) 0.000(4) C1 0.031(6) 0.035(7) 0.038(7) -0.014(6) 0.003(5) 0.001(5) C2 0.040(6) 0.020(6) 0.028(7) 0.002(5) 0.002(5) 0.006(5) C3 0.036(6) 0.025(6) 0.051(8) -0.007(6) -0.020(5) 0.001(5) C4 0.026(5) 0.023(6) 0.022(6) -0.005(5) -0.001(4) 0.004(4) C5 0.024(5) 0.018(6) 0.017(6) -0.003(5) -0.010(4) 0.003(4) C6 0.003(5) 0.052(7) 0.021(6) -0.015(6) 0.002(4) -0.002(4) C7 0.025(5) 0.019(6) 0.019(6) 0.005(5) -0.005(4) -0.002(4) C8 0.018(5) 0.020(6) 0.014(6) -0.002(5) 0.002(4) -0.001(4) C9 0.020(5) 0.037(7) 0.024(6) -0.023(5) -0.001(4) 0.004(4) C10 0.016(5) 0.026(6) 0.013(6) -0.009(5) -0.006(4) -0.002(4) C11 0.016(5) 0.027(6) 0.018(6) 0.000(5) 0.002(4) 0.000(4) C12 0.041(6) 0.014(6) 0.023(6) 0.003(5) 0.006(4) 0.005(4) C13 0.043(6) 0.039(8) 0.044(8) -0.022(6) -0.008(5) 0.018(5) C14 0.050(6) 0.029(7) 0.035(7) -0.005(6) -0.011(5) 0.007(5) C15 0.028(5) 0.031(7) 0.025(6) -0.008(5) 0.000(4) 0.000(5) C16 0.018(5) 0.023(6) 0.027(6) -0.004(5) -0.007(4) 0.000(4) C17 0.032(6) 0.033(6) 0.015(6) -0.012(5) -0.004(4) 0.002(5) C18 0.019(5) 0.036(7) 0.035(7) -0.001(5) -0.001(4) -0.004(4) C20 0.022(5) 0.031(6) 0.031(7) -0.016(5) -0.003(4) 0.016(4) C21 0.030(5) 0.023(6) 0.023(6) -0.002(5) -0.004(4) 0.000(4) C22 0.026(5) 0.030(6) 0.024(6) -0.007(5) 0.001(4) 0.001(4) C23 0.039(6) 0.056(8) 0.044(8) -0.029(7) -0.002(5) 0.009(5) C24 0.042(6) 0.034(7) 0.040(7) -0.009(6) -0.007(5) 0.000(5) C25 0.074(7) 0.031(7) 0.036(8) -0.007(6) -0.016(5) 0.000(6) C26 0.058(7) 0.073(9) 0.017(7) -0.013(6) -0.019(5) 0.019(6) C27 0.033(6) 0.044(7) 0.058(8) -0.033(7) -0.008(5) 0.011(5) C28 0.049(6) 0.072(9) 0.015(6) -0.007(6) -0.002(5) -0.027(6) O1S 0.063(4) 0.048(5) 0.049(5) -0.011(4) -0.018(3) 0.003(3) O2S 0.074(5) 0.081(6) 0.061(6) 0.007(5) -0.010(4) -0.006(4) O3S 0.077(5) 0.090(7) 0.052(6) -0.013(5) -0.012(4) -0.013(4) O4S 0.153(7) 0.075(7) 0.104(8) -0.001(6) -0.005(6) -0.033(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 N2 1.914(6) . ? Cu1 N3 1.989(7) . ? Cu1 O2 1.999(5) . ? Cu1 N1 2.062(7) . ? Cu1 O1 2.201(5) . ? P1 F13 1.647(5) . ? P1 F14 1.652(5) . ? P1 F15 1.664(5) . ? P1 F11 1.670(5) . ? P1 F12 1.675(5) . ? P1 F16 1.683(4) . ? P2 F22 1.566(5) . ? P2 F24 1.578(5) . ? P2 F21 1.578(5) . ? P2 F23 1.581(5) . ? P2 F26 1.606(5) . ? P2 F25 1.633(5) . ? P3 F32 1.501(8) . ? P3 F34 1.545(7) . ? P3 F35 1.553(7) . ? P3 F33 1.555(6) . ? P3 F36 1.579(6) . ? P3 F31 1.585(6) . ? N1 C1 1.356(10) . ? N1 C5 1.359(9) . ? N2 C6 1.331(10) . ? N2 C10 1.336(9) . ? N3 C11 1.333(9) . ? N3 C15 1.339(9) . ? N4 C28 1.433(10) . ? N4 C23 1.465(9) . ? N4 C22 1.508(9) . ? N5 C24 1.504(9) . ? N5 C25 1.534(10) . ? N6 C27 1.510(10) . ? N6 C26 1.540(10) . ? C1 C2 1.363(11) . ? C2 C3 1.388(11) . ? C3 C4 1.413(11) . ? C4 C5 1.342(10) . ? C5 C6 1.473(10) . ? C6 C7 1.444(10) . ? C7 C8 1.380(10) . ? C8 C9 1.387(11) . ? C8 C16 1.486(10) . ? C9 C10 1.381(10) . ? C10 C11 1.484(11) . ? C11 C12 1.364(11) . ? C12 C13 1.393(11) . ? C13 C14 1.370(11) . ? C14 C15 1.376(11) . ? C16 C17 1.392(11) . ? C16 C21 1.412(10) . ? C17 C18 1.433(10) . ? C18 C19 1.363(10) . ? C19 C20 1.391(11) . ? C19 C22 1.465(10) . ? C20 C21 1.386(10) . ? C23 C24 1.458(11) . ? C25 C26 1.434(11) . ? C27 C28 1.523(11) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Cu1 N3 79.4(3) . . ? N2 Cu1 O2 152.7(2) . . ? N3 Cu1 O2 95.4(3) . . ? N2 Cu1 N1 79.7(3) . . ? N3 Cu1 N1 158.9(3) . . ? O2 Cu1 N1 101.7(3) . . ? N2 Cu1 O1 119.8(2) . . ? N3 Cu1 O1 96.4(2) . . ? O2 Cu1 O1 87.3(2) . . ? N1 Cu1 O1 96.6(2) . . ? F13 P1 F14 90.0(3) . . ? F13 P1 F15 177.9(3) . . ? F14 P1 F15 92.1(3) . . ? F13 P1 F11 89.3(2) . . ? F14 P1 F11 89.1(3) . . ? F15 P1 F11 90.7(2) . . ? F13 P1 F12 89.5(3) . . ? F14 P1 F12 178.9(3) . . ? F15 P1 F12 88.5(3) . . ? F11 P1 F12 91.8(3) . . ? F13 P1 F16 91.6(2) . . ? F14 P1 F16 89.8(3) . . ? F15 P1 F16 88.4(2) . . ? F11 P1 F16 178.6(3) . . ? F12 P1 F16 89.3(3) . . ? F22 P2 F24 178.9(4) . . ? F22 P2 F21 90.8(3) . . ? F24 P2 F21 89.4(3) . . ? F22 P2 F23 91.6(3) . . ? F24 P2 F23 89.5(3) . . ? F21 P2 F23 92.2(3) . . ? F22 P2 F26 90.5(3) . . ? F24 P2 F26 89.4(3) . . ? F21 P2 F26 177.2(3) . . ? F23 P2 F26 90.3(3) . . ? F22 P2 F25 88.9(3) . . ? F24 P2 F25 90.1(3) . . ? F21 P2 F25 89.6(3) . . ? F23 P2 F25 178.1(3) . . ? F26 P2 F25 87.8(3) . . ? F32 P3 F34 177.4(6) . . ? F32 P3 F35 91.7(5) . . ? F34 P3 F35 90.1(5) . . ? F32 P3 F33 89.5(6) . . ? F34 P3 F33 88.6(4) . . ? F35 P3 F33 178.6(6) . . ? F32 P3 F36 90.3(5) . . ? F34 P3 F36 87.8(4) . . ? F35 P3 F36 89.9(4) . . ? F33 P3 F36 90.7(4) . . ? F32 P3 F31 90.7(5) . . ? F34 P3 F31 91.2(4) . . ? F35 P3 F31 89.6(4) . . ? F33 P3 F31 89.8(3) . . ? F36 P3 F31 178.9(5) . . ? C1 N1 C5 118.6(8) . . ? C1 N1 Cu1 126.5(7) . . ? C5 N1 Cu1 114.8(5) . . ? C6 N2 C10 121.9(7) . . ? C6 N2 Cu1 118.1(6) . . ? C10 N2 Cu1 119.9(6) . . ? C11 N3 C15 116.5(8) . . ? C11 N3 Cu1 116.0(6) . . ? C15 N3 Cu1 127.0(6) . . ? C28 N4 C23 114.6(7) . . ? C28 N4 C22 114.5(7) . . ? C23 N4 C22 113.9(7) . . ? C24 N5 C25 116.1(7) . . ? C27 N6 C26 114.7(6) . . ? N1 C1 C2 123.0(9) . . ? C1 C2 C3 117.2(8) . . ? C2 C3 C4 120.7(8) . . ? C5 C4 C3 117.8(9) . . ? C4 C5 N1 122.6(8) . . ? C4 C5 C6 126.3(9) . . ? N1 C5 C6 111.0(8) . . ? N2 C6 C7 119.0(8) . . ? N2 C6 C5 116.2(8) . . ? C7 C6 C5 124.8(8) . . ? C8 C7 C6 119.8(8) . . ? C7 C8 C9 117.6(8) . . ? C7 C8 C16 121.6(8) . . ? C9 C8 C16 120.7(7) . . ? C10 C9 C8 121.0(8) . . ? N2 C10 C9 120.6(8) . . ? N2 C10 C11 111.1(7) . . ? C9 C10 C11 128.3(8) . . ? N3 C11 C12 124.6(8) . . ? N3 C11 C10 113.3(8) . . ? C12 C11 C10 122.1(8) . . ? C11 C12 C13 117.7(9) . . ? C14 C13 C12 118.9(9) . . ? C13 C14 C15 118.8(9) . . ? N3 C15 C14 123.3(9) . . ? C17 C16 C21 117.4(8) . . ? C17 C16 C8 120.5(8) . . ? C21 C16 C8 122.1(8) . . ? C16 C17 C18 120.5(8) . . ? C19 C18 C17 121.1(8) . . ? C18 C19 C20 118.4(8) . . ? C18 C19 C22 120.1(8) . . ? C20 C19 C22 121.5(8) . . ? C21 C20 C19 121.8(8) . . ? C20 C21 C16 120.9(8) . . ? C19 C22 N4 115.8(6) . . ? C24 C23 N4 114.8(8) . . ? C23 C24 N5 112.4(7) . . ? C26 C25 N5 114.9(8) . . ? C25 C26 N6 116.9(7) . . ? N6 C27 C28 110.4(8) . . ? N4 C28 C27 113.4(7) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Cu1 N1 C1 -179.3(7) . . . . ? N3 Cu1 N1 C1 -170.7(6) . . . . ? O2 Cu1 N1 C1 -27.1(7) . . . . ? O1 Cu1 N1 C1 61.5(7) . . . . ? N2 Cu1 N1 C5 1.6(5) . . . . ? N3 Cu1 N1 C5 10.3(10) . . . . ? O2 Cu1 N1 C5 153.9(5) . . . . ? O1 Cu1 N1 C5 -117.5(5) . . . . ? N3 Cu1 N2 C6 -176.5(6) . . . . ? O2 Cu1 N2 C6 -95.3(7) . . . . ? N1 Cu1 N2 C6 0.4(5) . . . . ? O1 Cu1 N2 C6 92.2(6) . . . . ? N3 Cu1 N2 C10 -0.7(5) . . . . ? O2 Cu1 N2 C10 80.5(8) . . . . ? N1 Cu1 N2 C10 176.2(6) . . . . ? O1 Cu1 N2 C10 -92.0(6) . . . . ? N2 Cu1 N3 C11 -2.6(5) . . . . ? O2 Cu1 N3 C11 -155.5(5) . . . . ? N1 Cu1 N3 C11 -11.2(10) . . . . ? O1 Cu1 N3 C11 116.6(6) . . . . ? N2 Cu1 N3 C15 -175.0(7) . . . . ? O2 Cu1 N3 C15 32.0(7) . . . . ? N1 Cu1 N3 C15 176.3(6) . . . . ? O1 Cu1 N3 C15 -55.8(7) . . . . ? C5 N1 C1 C2 2.0(12) . . . . ? Cu1 N1 C1 C2 -177.0(6) . . . . ? N1 C1 C2 C3 -1.8(12) . . . . ? C1 C2 C3 C4 1.5(12) . . . . ? C2 C3 C4 C5 -1.4(12) . . . . ? C3 C4 C5 N1 1.6(11) . . . . ? C3 C4 C5 C6 -178.0(7) . . . . ? C1 N1 C5 C4 -1.9(11) . . . . ? Cu1 N1 C5 C4 177.3(6) . . . . ? C1 N1 C5 C6 177.8(7) . . . . ? Cu1 N1 C5 C6 -3.0(8) . . . . ? C10 N2 C6 C7 1.6(10) . . . . ? Cu1 N2 C6 C7 177.4(5) . . . . ? C10 N2 C6 C5 -177.9(6) . . . . ? Cu1 N2 C6 C5 -2.2(8) . . . . ? C4 C5 C6 N2 -176.9(7) . . . . ? N1 C5 C6 N2 3.4(9) . . . . ? C4 C5 C6 C7 3.6(12) . . . . ? N1 C5 C6 C7 -176.1(7) . . . . ? N2 C6 C7 C8 -3.6(11) . . . . ? C5 C6 C7 C8 175.9(7) . . . . ? C6 C7 C8 C9 4.1(11) . . . . ? C6 C7 C8 C16 -177.2(6) . . . . ? C7 C8 C9 C10 -2.7(11) . . . . ? C16 C8 C9 C10 178.5(6) . . . . ? C6 N2 C10 C9 -0.3(11) . . . . ? Cu1 N2 C10 C9 -175.9(5) . . . . ? C6 N2 C10 C11 179.0(7) . . . . ? Cu1 N2 C10 C11 3.4(8) . . . . ? C8 C9 C10 N2 0.8(11) . . . . ? C8 C9 C10 C11 -178.3(7) . . . . ? C15 N3 C11 C12 -1.4(12) . . . . ? Cu1 N3 C11 C12 -174.7(6) . . . . ? C15 N3 C11 C10 178.2(6) . . . . ? Cu1 N3 C11 C10 5.0(8) . . . . ? N2 C10 C11 N3 -5.3(9) . . . . ? C9 C10 C11 N3 173.9(7) . . . . ? N2 C10 C11 C12 174.4(7) . . . . ? C9 C10 C11 C12 -6.4(12) . . . . ? N3 C11 C12 C13 1.8(12) . . . . ? C10 C11 C12 C13 -177.8(7) . . . . ? C11 C12 C13 C14 -2.0(12) . . . . ? C12 C13 C14 C15 1.9(13) . . . . ? C11 N3 C15 C14 1.3(11) . . . . ? Cu1 N3 C15 C14 173.7(6) . . . . ? C13 C14 C15 N3 -1.6(13) . . . . ? C7 C8 C16 C17 26.0(10) . . . . ? C9 C8 C16 C17 -155.3(7) . . . . ? C7 C8 C16 C21 -156.9(7) . . . . ? C9 C8 C16 C21 21.9(11) . . . . ? C21 C16 C17 C18 1.1(9) . . . . ? C8 C16 C17 C18 178.4(6) . . . . ? C16 C17 C18 C19 -0.5(10) . . . . ? C17 C18 C19 C20 -0.5(11) . . . . ? C17 C18 C19 C22 180.0(6) . . . . ? C18 C19 C20 C21 1.0(12) . . . . ? C22 C19 C20 C21 -179.5(7) . . . . ? C19 C20 C21 C16 -0.4(11) . . . . ? C17 C16 C21 C20 -0.7(10) . . . . ? C8 C16 C21 C20 -177.9(7) . . . . ? C18 C19 C22 N4 -92.8(9) . . . . ? C20 C19 C22 N4 87.7(9) . . . . ? C28 N4 C22 C19 -69.6(9) . . . . ? C23 N4 C22 C19 65.0(9) . . . . ? C28 N4 C23 C24 -73.6(10) . . . . ? C22 N4 C23 C24 151.8(7) . . . . ? N4 C23 C24 N5 -48.9(10) . . . . ? C25 N5 C24 C23 118.6(9) . . . . ? C24 N5 C25 C26 -52.0(10) . . . . ? N5 C25 C26 N6 -62.0(11) . . . . ? C27 N6 C26 C25 132.4(9) . . . . ? C26 N6 C27 C28 -60.9(9) . . . . ? C23 N4 C28 C27 135.3(8) . . . . ? C22 N4 C28 C27 -90.4(9) . . . . ? N6 C27 C28 N4 -43.2(10) . . . . ? _diffrn_measured_fraction_theta_max 0.816 _diffrn_reflns_theta_full 25.10 _diffrn_measured_fraction_theta_full 0.816 _refine_diff_density_max 0.399 _refine_diff_density_min -0.322 _refine_diff_density_rms 0.078