data_[Cu2(moL)2(CH3OH)](BF4)2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C33 H30 Cu2 N4 O3, 2(B F4), C H4 O' _chemical_formula_sum 'C34 H34 B2 Cu2 F8 N4 O4' _chemical_formula_weight 863.35 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' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 18.9017(9) _cell_length_b 11.5733(5) _cell_length_c 33.3820(15) _cell_angle_alpha 90.00 _cell_angle_beta 103.5840(10) _cell_angle_gamma 90.00 _cell_volume 7098.2(6) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 4334 _cell_measurement_theta_min 2.16 _cell_measurement_theta_max 21.23 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.616 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3504 _exptl_absorpt_coefficient_mu 1.285 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.857 _exptl_absorpt_correction_T_max 0.902 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 57985 _diffrn_reflns_av_R_equivalents 0.0775 _diffrn_reflns_av_sigmaI/netI 0.0752 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 1.87 _diffrn_reflns_theta_max 26.50 _reflns_number_total 14691 _reflns_number_gt 10053 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0551P)^2^+23.8877P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14691 _refine_ls_number_parameters 934 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1072 _refine_ls_R_factor_gt 0.0685 _refine_ls_wR_factor_ref 0.1606 _refine_ls_wR_factor_gt 0.1407 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 1.03966(3) 0.58272(5) 0.224757(19) 0.02497(16) Uani 1 1 d . . . Cu4 Cu 0.68444(3) 0.16386(5) 0.97857(2) 0.02467(15) Uani 1 1 d . . . Cu3 Cu 0.83440(3) 0.21721(5) 0.96797(2) 0.02427(15) Uani 1 1 d . . . Cu2 Cu 0.93182(3) 0.74925(6) 0.244571(19) 0.02682(16) Uani 1 1 d . . . O1 O 0.94481(19) 0.6459(3) 0.20069(11) 0.0309(9) Uani 1 1 d . . . O2 O 1.03666(18) 0.7191(3) 0.25848(10) 0.0254(8) Uani 1 1 d . . . O3 O 0.6145(2) 0.2043(3) 0.91533(11) 0.0362(9) Uani 1 1 d . . . H3 H 0.5631 0.2030 0.9117 0.043 Uiso 1 1 calc R . . O4 O 0.9310(3) 0.9180(4) 0.20933(13) 0.0495(11) Uani 1 1 d . . . H4 H 0.8970 0.9774 0.2108 0.059 Uiso 1 1 calc R . . O6 O 0.76240(18) 0.0952(3) 0.95633(11) 0.0282(8) Uani 1 1 d . . . O7 O 0.75257(18) 0.2933(3) 0.98083(12) 0.0288(8) Uani 1 1 d . . . O9 O 0.8038(3) 0.9959(6) 0.16362(17) 0.091(2) Uani 1 1 d . . . H9 H 0.8092 0.9918 0.1394 0.137 Uiso 1 1 calc R . . N1 N 1.1247(2) 0.4958(4) 0.25437(12) 0.0219(9) Uani 1 1 d . . . N2 N 1.0263(2) 0.4534(4) 0.18351(13) 0.0241(9) Uani 1 1 d . . . H2 H 1.0391 0.4805 0.1600 0.029 Uiso 1 1 calc R . . N3 N 0.9354(2) 0.8426(4) 0.29532(12) 0.0277(10) Uani 1 1 d . . . H3F H 0.9403 0.9197 0.2887 0.033 Uiso 1 1 calc R . . N4 N 0.8285(2) 0.7239(5) 0.24448(15) 0.0407(13) Uani 1 1 d . . . N5 N 0.9157(2) 0.3135(4) 0.99619(12) 0.0234(9) Uani 1 1 d . . . N6 N 0.9064(2) 0.1373(4) 0.94297(13) 0.0231(9) Uani 1 1 d . . . H6 H 0.8949 0.1514 0.9148 0.028 Uiso 1 1 calc R . . N7 N 0.6528(2) 0.0318(4) 1.00778(13) 0.0288(10) Uani 1 1 d . . . N8 N 0.6159(2) 0.2568(4) 1.00330(13) 0.0258(10) Uani 1 1 d . . . H8 H 0.5791 0.2836 0.9817 0.031 Uiso 1 1 calc R . . C1 C 1.1714(3) 0.5214(7) 0.28920(19) 0.0483(7) Uani 1 1 d . . . H1A H 1.1700 0.5966 0.3004 0.058 Uiso 1 1 calc R . . C2 C 1.2230(3) 0.4426(6) 0.3105(2) 0.0483(7) Uani 1 1 d . . . H2A H 1.2564 0.4651 0.3352 0.058 Uiso 1 1 calc R . . C3 C 1.2249(3) 0.3337(7) 0.2955(2) 0.0483(7) Uani 1 1 d . . . H3A H 1.2588 0.2789 0.3101 0.058 Uiso 1 1 calc R . . C4 C 1.1762(3) 0.3023(5) 0.25796(17) 0.0299(12) Uani 1 1 d . . . C5 C 1.1755(3) 0.1924(5) 0.23930(19) 0.0354(14) Uani 1 1 d . . . H5A H 1.2086 0.1342 0.2522 0.042 Uiso 1 1 calc R . . C6 C 1.1277(3) 0.1704(5) 0.2033(2) 0.0426(15) Uani 1 1 d . . . H6A H 1.1282 0.0967 0.1908 0.051 Uiso 1 1 calc R . . C7 C 1.0770(3) 0.2544(5) 0.18353(19) 0.0366(14) Uani 1 1 d . . . H7A H 1.0434 0.2368 0.1583 0.044 Uiso 1 1 calc R . . C8 C 1.0765(3) 0.3605(5) 0.20103(16) 0.0264(11) Uani 1 1 d . . . C9 C 1.1267(3) 0.3872(4) 0.23832(16) 0.0253(11) Uani 1 1 d . . . C10 C 0.9484(3) 0.4162(5) 0.17174(17) 0.0298(12) Uani 1 1 d . . . H10A H 0.9442 0.3446 0.1551 0.036 Uiso 1 1 calc R . . H10B H 0.9312 0.3992 0.1969 0.036 Uiso 1 1 calc R . . C11 C 0.9018(3) 0.5083(5) 0.14745(16) 0.0292(12) Uani 1 1 d . . . C12 C 0.8560(3) 0.4835(6) 0.10916(16) 0.0348(14) Uani 1 1 d . . . H12A H 0.8553 0.4078 0.0981 0.042 Uiso 1 1 calc R . . C13 C 0.8117(3) 0.5678(6) 0.08717(18) 0.0412(15) Uani 1 1 d . . . H13A H 0.7803 0.5496 0.0613 0.049 Uiso 1 1 calc R . . C14 C 0.8127(3) 0.6779(6) 0.10253(18) 0.0433(16) Uani 1 1 d . . . H14A H 0.7822 0.7358 0.0873 0.052 Uiso 1 1 calc R . . C15 C 0.8582(3) 0.7044(5) 0.14038(17) 0.0358(14) Uani 1 1 d . . . H15 H 0.8593 0.7809 0.1508 0.043 Uiso 1 1 calc R . . C16 C 0.9022(3) 0.6204(5) 0.16304(16) 0.0300(12) Uani 1 1 d . . . C17 C 1.0848(3) 0.7932(4) 0.28130(15) 0.0235(11) Uani 1 1 d . . . C18 C 1.1490(3) 0.8241(5) 0.27032(16) 0.0270(12) Uani 1 1 d . . . H18A H 1.1604 0.7903 0.2467 0.032 Uiso 1 1 calc R . . C19 C 1.1962(3) 0.9032(5) 0.29349(17) 0.0293(12) Uani 1 1 d . . . H19A H 1.2398 0.9234 0.2857 0.035 Uiso 1 1 calc R . . C20 C 1.1803(3) 0.9537(5) 0.32826(18) 0.0322(13) Uani 1 1 d . . . H20A H 1.2129 1.0078 0.3442 0.039 Uiso 1 1 calc R . . C21 C 1.1170(3) 0.9241(4) 0.33912(16) 0.0289(12) Uani 1 1 d . . . H21A H 1.1057 0.9596 0.3625 0.035 Uiso 1 1 calc R . . C22 C 1.0687(3) 0.8430(4) 0.31663(15) 0.0222(11) Uani 1 1 d . . . C23 C 1.0004(3) 0.8112(5) 0.32912(15) 0.0264(12) Uani 1 1 d . . . H23A H 0.9981 0.8526 0.3547 0.032 Uiso 1 1 calc R . . H23B H 1.0001 0.7271 0.3346 0.032 Uiso 1 1 calc R . . C24 C 0.8664(3) 0.8303(5) 0.30704(17) 0.0335(13) Uani 1 1 d . . . C25 C 0.8526(3) 0.8760(7) 0.3417(2) 0.0511(18) Uani 1 1 d . . . H25A H 0.8892 0.9185 0.3602 0.061 Uiso 1 1 calc R . . C26 C 0.7835(4) 0.8604(8) 0.3503(2) 0.069(3) Uani 1 1 d . . . H26 H 0.7737 0.8937 0.3744 0.083 Uiso 1 1 calc R . . C27 C 0.8120(3) 0.7674(6) 0.27931(18) 0.0393(15) Uani 1 1 d . . . C28 C 0.7429(3) 0.7524(7) 0.2881(2) 0.058(2) Uani 1 1 d . . . C29 C 0.7781(3) 0.6631(6) 0.2187(2) 0.0483(7) Uani 1 1 d . . . H29A H 0.7900 0.6300 0.1951 0.058 Uiso 1 1 calc R . . C34 C 0.9170(3) 0.3944(5) 1.02397(16) 0.0291(12) Uani 1 1 d . . . H34A H 0.8720 0.4228 1.0281 0.035 Uiso 1 1 calc R . . C35 C 0.9820(3) 0.4408(5) 1.04788(17) 0.0377(14) Uani 1 1 d . . . H35A H 0.9809 0.4976 1.0683 0.045 Uiso 1 1 calc R . . C36 C 1.0465(3) 0.4031(5) 1.04138(17) 0.0372(14) Uani 1 1 d . . . H36 H 1.0907 0.4345 1.0572 0.045 Uiso 1 1 calc R . . C37 C 1.0485(3) 0.3190(5) 1.01186(17) 0.0310(13) Uani 1 1 d . . . C38 C 0.9806(3) 0.2733(4) 0.98977(16) 0.0252(11) Uani 1 1 d . . . C39 C 0.9782(3) 0.1849(4) 0.96086(16) 0.0265(12) Uani 1 1 d . . . C40 C 1.0407(3) 0.1480(5) 0.95133(18) 0.0335(13) Uani 1 1 d . . . H40A H 1.0387 0.0908 0.9307 0.040 Uiso 1 1 calc R . . C41 C 1.1080(3) 0.1942(5) 0.97183(19) 0.0385(14) Uani 1 1 d . . . H41A H 1.1513 0.1681 0.9650 0.046 Uiso 1 1 calc R . . C42 C 1.1117(3) 0.2759(5) 1.0014(2) 0.0398(15) Uani 1 1 d . . . H42A H 1.1580 0.3049 1.0153 0.048 Uiso 1 1 calc R . . C43 C 0.9014(3) 0.0097(4) 0.95007(16) 0.0256(11) Uani 1 1 d . . . H43A H 0.9421 -0.0300 0.9418 0.031 Uiso 1 1 calc R . . H43B H 0.9062 -0.0047 0.9798 0.031 Uiso 1 1 calc R . . C44 C 0.8310(3) -0.0392(4) 0.92634(15) 0.0252(11) Uani 1 1 d . . . C45 C 0.7644(3) 0.0032(4) 0.93119(16) 0.0263(11) Uani 1 1 d . . . C46 C 0.6994(3) -0.0484(5) 0.91000(16) 0.0303(12) Uani 1 1 d . . . H46A H 0.6540 -0.0190 0.9132 0.036 Uiso 1 1 calc R . . C47 C 0.7009(3) -0.1416(5) 0.88458(16) 0.0346(14) Uani 1 1 d . . . H47A H 0.6567 -0.1772 0.8707 0.041 Uiso 1 1 calc R . . C48 C 0.7662(4) -0.1836(5) 0.87909(17) 0.0370(15) Uani 1 1 d . . . H48A H 0.7671 -0.2475 0.8614 0.044 Uiso 1 1 calc R . . C49 C 0.8301(3) -0.1320(4) 0.89957(17) 0.0328(13) Uani 1 1 d . . . H49A H 0.8749 -0.1604 0.8953 0.039 Uiso 1 1 calc R . . C50 C 0.6754(3) -0.0758(5) 1.01052(18) 0.0343(13) Uani 1 1 d . . . H50A H 0.7094 -0.0986 0.9951 0.041 Uiso 1 1 calc R . . C51 C 0.6519(4) -0.1581(5) 1.03506(19) 0.0424(16) Uani 1 1 d . . . H51A H 0.6690 -0.2354 1.0357 0.051 Uiso 1 1 calc R . . C52 C 0.6048(4) -0.1270(5) 1.05785(19) 0.0460(17) Uani 1 1 d . . . H52A H 0.5900 -0.1819 1.0754 0.055 Uiso 1 1 calc R . . C53 C 0.5775(3) -0.0126(5) 1.05563(18) 0.0366(14) Uani 1 1 d . . . C54 C 0.6045(3) 0.0656(5) 1.03065(16) 0.0297(12) Uani 1 1 d . . . C55 C 0.5276(4) 0.0271(6) 1.0776(2) 0.0492(17) Uani 1 1 d . . . H55A H 0.5098 -0.0244 1.0952 0.059 Uiso 1 1 calc R . . C56 C 0.5042(4) 0.1391(6) 1.0741(2) 0.0484(17) Uani 1 1 d . . . H56A H 0.4687 0.1643 1.0880 0.058 Uiso 1 1 calc R . . C57 C 0.5329(3) 0.2173(5) 1.04965(19) 0.0391(14) Uani 1 1 d . . . H57A H 0.5175 0.2957 1.0479 0.047 Uiso 1 1 calc R . . C58 C 0.5825(3) 0.1815(5) 1.02856(17) 0.0284(12) Uani 1 1 d . . . C59 C 0.6537(3) 0.3609(4) 1.02590(16) 0.0281(12) Uani 1 1 d . . . H59A H 0.6201 0.4021 1.0397 0.034 Uiso 1 1 calc R . . H59B H 0.6966 0.3358 1.0473 0.034 Uiso 1 1 calc R . . C60 C 0.6773(3) 0.4398(4) 0.99644(15) 0.0253(11) Uani 1 1 d . . . C61 C 0.6474(3) 0.5504(5) 0.98867(18) 0.0330(13) Uani 1 1 d . . . H61A H 0.6116 0.5758 1.0025 0.040 Uiso 1 1 calc R . . C62 C 0.6695(3) 0.6231(5) 0.96088(18) 0.0379(15) Uani 1 1 d . . . H62A H 0.6493 0.6984 0.9559 0.045 Uiso 1 1 calc R . . C63 C 0.7207(3) 0.5858(5) 0.94067(17) 0.0333(13) Uani 1 1 d . . . H63A H 0.7366 0.6361 0.9221 0.040 Uiso 1 1 calc R . . C64 C 0.7492(3) 0.4758(4) 0.94721(17) 0.0286(12) Uani 1 1 d . . . H64A H 0.7838 0.4502 0.9327 0.034 Uiso 1 1 calc R . . C65 C 0.7275(3) 0.4029(4) 0.97481(15) 0.0244(11) Uani 1 1 d . . . C66 C 0.6430(3) 0.2314(6) 0.88082(18) 0.0425(15) Uani 1 1 d . . . H66A H 0.6029 0.2468 0.8569 0.064 Uiso 1 1 calc R . . H66B H 0.6718 0.1661 0.8748 0.064 Uiso 1 1 calc R . . H66C H 0.6740 0.3000 0.8869 0.064 Uiso 1 1 calc R . . C67 C 0.7074(3) 0.6456(6) 0.2248(2) 0.0483(7) Uani 1 1 d . . . H67A H 0.6724 0.6030 0.2053 0.058 Uiso 1 1 calc R . . C68 C 0.6898(3) 0.6906(6) 0.25914(19) 0.0483(7) Uani 1 1 d . . . H68 H 0.6423 0.6803 0.2635 0.058 Uiso 1 1 calc R . . C69 C 0.7311(4) 0.7986(8) 0.3246(2) 0.070(3) Uani 1 1 d . . . H69A H 0.6857 0.7865 0.3315 0.084 Uiso 1 1 calc R . . C70 C 0.9840(4) 0.9317(8) 0.1844(2) 0.070(2) Uani 1 1 d . . . H70A H 0.9778 1.0076 0.1711 0.105 Uiso 1 1 calc R . . H70B H 0.9768 0.8710 0.1634 0.105 Uiso 1 1 calc R . . H70C H 1.0333 0.9257 0.2021 0.105 Uiso 1 1 calc R . . C72 C 0.7297(5) 0.9674(11) 0.1640(4) 0.116(4) Uani 1 1 d . . . H72A H 0.7253 0.9597 0.1925 0.175 Uiso 1 1 calc R . . H72B H 0.7162 0.8943 0.1494 0.175 Uiso 1 1 calc R . . H72C H 0.6972 1.0289 0.1503 0.175 Uiso 1 1 calc R . . O8A O 0.4659(2) 0.4058(4) 0.80085(14) 0.0521(12) Uani 1 1 d . . . H8A H 0.4567 0.3559 0.8172 0.078 Uiso 1 1 calc R . . C73A C 0.5126(4) 0.3580(6) 0.7779(2) 0.0552(18) Uani 1 1 d . . . H73A H 0.5077 0.4011 0.7521 0.083 Uiso 1 1 calc R . . H73B H 0.4996 0.2769 0.7717 0.083 Uiso 1 1 calc R . . H73C H 0.5631 0.3627 0.7940 0.083 Uiso 1 1 calc R . . B1 B 0.4752(4) 0.0292(7) 0.8104(2) 0.0458(19) Uani 1 1 d . . . F1 F 0.4564(3) 0.1283(4) 0.82729(15) 0.0869(16) Uani 1 1 d . . . F2 F 0.4219(2) -0.0534(4) 0.80822(16) 0.0780(14) Uani 1 1 d . . . F3 F 0.5399(2) -0.0146(4) 0.83379(12) 0.0652(12) Uani 1 1 d . . . F4 F 0.4831(2) 0.0515(4) 0.77062(11) 0.0546(10) Uani 1 1 d . . . B2 B 0.4637(4) 0.4109(6) 0.9193(2) 0.0397(17) Uani 1 1 d . . . F5 F 0.4882(3) 0.3381(5) 0.89328(17) 0.0978(18) Uani 1 1 d . . . F6 F 0.4898(2) 0.3703(4) 0.95876(14) 0.0769(14) Uani 1 1 d . . . F7 F 0.38907(19) 0.4083(4) 0.91020(13) 0.0623(11) Uani 1 1 d . . . F8 F 0.4873(2) 0.5206(3) 0.91596(13) 0.0667(12) Uani 1 1 d . . . B3 B 0.1219(5) 0.6611(9) 0.1389(3) 0.0607(9) Uani 0.722(5) 1 d P A 1 F9 F 0.0993(3) 0.7783(5) 0.14040(16) 0.0607(9) Uani 0.722(5) 1 d P A 1 F10 F 0.0680(4) 0.5944(6) 0.11805(18) 0.0607(9) Uani 0.722(5) 1 d P A 1 F11 F 0.1513(4) 0.6235(7) 0.1776(2) 0.0607(9) Uani 0.722(5) 1 d P A 1 F12 F 0.1744(4) 0.6690(6) 0.1170(2) 0.0607(9) Uani 0.722(5) 1 d P A 1 B3A B 0.1219(5) 0.6611(9) 0.1389(3) 0.0607(9) Uani 0.278(5) 1 d P A 2 F9A F 0.0451(9) 0.6523(15) 0.1236(5) 0.0607(9) Uani 0.278(5) 1 d P A 2 F10A F 0.1145(9) 0.5332(14) 0.1246(4) 0.0607(9) Uani 0.278(5) 1 d P A 2 F11A F 0.1335(11) 0.6525(17) 0.1817(6) 0.0607(9) Uani 0.278(5) 1 d P A 2 F12A F 0.1773(11) 0.7116(15) 0.1238(6) 0.0607(9) Uani 0.278(5) 1 d P A 2 B4 B 0.8706(6) 0.1217(7) 0.0766(2) 0.054(2) Uani 1 1 d . . . F13 F 0.9309(5) 0.1541(7) 0.1010(2) 0.197(5) Uani 1 1 d . . . F14 F 0.8206(5) 0.2047(5) 0.0758(2) 0.158(3) Uani 1 1 d . . . F15 F 0.8482(3) 0.0177(4) 0.08980(15) 0.0925(17) Uani 1 1 d . . . F16 F 0.8783(3) 0.1075(4) 0.03794(13) 0.0772(14) 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 0.0217(3) 0.0256(3) 0.0250(3) -0.0061(3) 0.0004(3) 0.0035(3) Cu4 0.0234(3) 0.0180(3) 0.0330(4) -0.0004(3) 0.0074(3) -0.0013(3) Cu3 0.0193(3) 0.0198(3) 0.0326(4) -0.0058(3) 0.0037(3) -0.0018(3) Cu2 0.0196(3) 0.0358(4) 0.0234(3) -0.0084(3) 0.0017(2) 0.0029(3) O1 0.0235(19) 0.039(2) 0.026(2) -0.0098(17) -0.0026(15) 0.0083(17) O2 0.0178(17) 0.029(2) 0.0278(19) -0.0107(16) 0.0031(15) 0.0034(15) O3 0.029(2) 0.048(2) 0.033(2) 0.0076(19) 0.0081(17) 0.0049(18) O4 0.063(3) 0.045(3) 0.040(2) 0.002(2) 0.009(2) 0.001(2) O6 0.0231(19) 0.0198(19) 0.041(2) -0.0104(16) 0.0063(16) -0.0030(15) O7 0.0233(19) 0.0175(18) 0.046(2) -0.0016(16) 0.0088(17) 0.0014(15) O9 0.079(4) 0.142(6) 0.056(3) 0.015(4) 0.021(3) 0.042(4) N1 0.022(2) 0.025(2) 0.020(2) 0.0041(17) 0.0054(17) 0.0029(18) N2 0.023(2) 0.025(2) 0.024(2) -0.0044(18) 0.0057(18) -0.0027(18) N3 0.020(2) 0.039(3) 0.022(2) -0.006(2) 0.0005(18) 0.004(2) N4 0.021(2) 0.065(4) 0.036(3) -0.016(3) 0.005(2) -0.004(2) N5 0.023(2) 0.023(2) 0.022(2) 0.0010(17) 0.0020(18) -0.0043(18) N6 0.023(2) 0.024(2) 0.021(2) 0.0019(17) 0.0013(17) 0.0011(18) N7 0.029(2) 0.023(2) 0.028(2) 0.0011(19) -0.0045(19) -0.0031(19) N8 0.028(2) 0.024(2) 0.026(2) 0.0006(18) 0.0073(19) 0.0002(19) C1 0.0336(14) 0.070(2) 0.0413(16) -0.0099(14) 0.0094(12) -0.0037(13) C2 0.0336(14) 0.070(2) 0.0413(16) -0.0099(14) 0.0094(12) -0.0037(13) C3 0.0336(14) 0.070(2) 0.0413(16) -0.0099(14) 0.0094(12) -0.0037(13) C4 0.032(3) 0.027(3) 0.037(3) 0.008(2) 0.020(3) 0.005(2) C5 0.037(3) 0.025(3) 0.051(4) 0.009(3) 0.022(3) 0.008(2) C6 0.045(4) 0.025(3) 0.061(4) -0.010(3) 0.020(3) -0.002(3) C7 0.034(3) 0.036(3) 0.042(3) -0.010(3) 0.012(3) -0.002(3) C8 0.028(3) 0.028(3) 0.027(3) -0.002(2) 0.013(2) -0.004(2) C9 0.028(3) 0.021(3) 0.032(3) 0.003(2) 0.015(2) 0.003(2) C10 0.027(3) 0.032(3) 0.031(3) -0.008(2) 0.008(2) -0.008(2) C11 0.020(3) 0.042(3) 0.025(3) -0.007(2) 0.004(2) -0.006(2) C12 0.028(3) 0.050(4) 0.026(3) -0.014(3) 0.007(2) -0.006(3) C13 0.033(3) 0.064(4) 0.024(3) -0.009(3) 0.000(2) -0.006(3) C14 0.034(3) 0.059(4) 0.032(3) 0.001(3) -0.002(3) 0.011(3) C15 0.029(3) 0.045(4) 0.029(3) -0.009(3) -0.002(2) 0.005(3) C16 0.020(3) 0.046(3) 0.023(3) -0.006(2) 0.005(2) -0.004(2) C17 0.022(3) 0.021(3) 0.025(3) 0.003(2) 0.001(2) 0.006(2) C18 0.025(3) 0.028(3) 0.029(3) -0.002(2) 0.009(2) 0.005(2) C19 0.020(3) 0.026(3) 0.042(3) 0.002(2) 0.006(2) 0.001(2) C20 0.024(3) 0.023(3) 0.042(3) -0.007(2) -0.005(2) 0.005(2) C21 0.034(3) 0.024(3) 0.026(3) -0.007(2) 0.001(2) 0.008(2) C22 0.018(2) 0.026(3) 0.021(3) 0.002(2) 0.001(2) 0.007(2) C23 0.026(3) 0.034(3) 0.018(3) -0.002(2) 0.002(2) 0.005(2) C24 0.023(3) 0.051(4) 0.027(3) -0.006(3) 0.007(2) 0.002(3) C25 0.029(3) 0.082(5) 0.041(4) -0.017(4) 0.006(3) 0.005(3) C26 0.034(4) 0.127(8) 0.048(4) -0.032(5) 0.014(3) 0.009(4) C27 0.025(3) 0.057(4) 0.036(3) -0.008(3) 0.008(3) 0.003(3) C28 0.028(3) 0.099(6) 0.048(4) -0.015(4) 0.010(3) -0.002(4) C29 0.0336(14) 0.070(2) 0.0413(16) -0.0099(14) 0.0094(12) -0.0037(13) C34 0.026(3) 0.030(3) 0.030(3) -0.005(2) 0.005(2) -0.007(2) C35 0.051(4) 0.035(3) 0.025(3) -0.003(2) 0.005(3) -0.014(3) C36 0.037(3) 0.043(4) 0.028(3) 0.003(3) -0.001(3) -0.016(3) C37 0.025(3) 0.034(3) 0.032(3) 0.007(2) 0.002(2) -0.007(2) C38 0.026(3) 0.024(3) 0.026(3) 0.005(2) 0.006(2) -0.001(2) C39 0.028(3) 0.026(3) 0.024(3) 0.006(2) 0.002(2) 0.000(2) C40 0.037(3) 0.029(3) 0.037(3) 0.003(2) 0.014(3) 0.002(3) C41 0.025(3) 0.042(4) 0.049(4) 0.008(3) 0.010(3) 0.004(3) C42 0.022(3) 0.043(4) 0.050(4) 0.012(3) 0.000(3) -0.006(3) C43 0.025(3) 0.023(3) 0.028(3) 0.001(2) 0.004(2) 0.003(2) C44 0.033(3) 0.021(3) 0.023(3) 0.003(2) 0.008(2) 0.000(2) C45 0.031(3) 0.021(3) 0.025(3) 0.002(2) 0.002(2) -0.003(2) C46 0.032(3) 0.026(3) 0.031(3) 0.002(2) 0.003(2) -0.006(2) C47 0.048(4) 0.026(3) 0.027(3) -0.002(2) 0.003(3) -0.019(3) C48 0.069(4) 0.018(3) 0.025(3) -0.004(2) 0.013(3) -0.011(3) C49 0.050(4) 0.018(3) 0.033(3) 0.001(2) 0.016(3) 0.003(3) C50 0.035(3) 0.024(3) 0.041(3) 0.001(3) 0.003(3) -0.003(2) C51 0.055(4) 0.022(3) 0.041(4) 0.002(3) -0.008(3) -0.004(3) C52 0.059(4) 0.036(4) 0.037(4) 0.012(3) 0.001(3) -0.017(3) C53 0.042(3) 0.032(3) 0.033(3) 0.004(3) 0.005(3) -0.016(3) C54 0.030(3) 0.027(3) 0.030(3) -0.001(2) 0.003(2) -0.008(2) C55 0.060(4) 0.052(4) 0.040(4) 0.005(3) 0.021(3) -0.024(4) C56 0.048(4) 0.059(5) 0.047(4) -0.010(3) 0.029(3) -0.015(3) C57 0.038(3) 0.039(3) 0.043(4) 0.001(3) 0.015(3) -0.003(3) C58 0.026(3) 0.026(3) 0.033(3) 0.000(2) 0.007(2) -0.003(2) C59 0.034(3) 0.025(3) 0.026(3) -0.005(2) 0.007(2) 0.001(2) C60 0.030(3) 0.019(3) 0.024(3) -0.002(2) 0.003(2) 0.000(2) C61 0.030(3) 0.028(3) 0.040(3) -0.004(3) 0.006(3) 0.001(2) C62 0.039(3) 0.020(3) 0.045(4) 0.002(3) -0.010(3) 0.000(2) C63 0.035(3) 0.026(3) 0.034(3) 0.004(2) -0.003(3) -0.010(2) C64 0.027(3) 0.024(3) 0.034(3) -0.003(2) 0.005(2) -0.007(2) C65 0.024(3) 0.020(3) 0.026(3) -0.009(2) -0.002(2) -0.004(2) C66 0.044(4) 0.052(4) 0.033(3) 0.008(3) 0.011(3) 0.002(3) C67 0.0336(14) 0.070(2) 0.0413(16) -0.0099(14) 0.0094(12) -0.0037(13) C68 0.0336(14) 0.070(2) 0.0413(16) -0.0099(14) 0.0094(12) -0.0037(13) C69 0.028(4) 0.131(8) 0.056(5) -0.017(5) 0.018(3) 0.006(4) C70 0.062(5) 0.090(6) 0.058(5) 0.020(5) 0.014(4) -0.009(5) C72 0.067(7) 0.146(11) 0.141(10) -0.017(9) 0.034(7) 0.028(7) O8A 0.046(3) 0.051(3) 0.060(3) 0.005(2) 0.015(2) -0.014(2) C73A 0.062(5) 0.044(4) 0.056(4) -0.001(3) 0.008(4) 0.006(3) B1 0.042(4) 0.058(5) 0.042(4) -0.009(4) 0.019(4) -0.004(4) F1 0.122(4) 0.076(3) 0.078(3) -0.020(3) 0.055(3) 0.014(3) F2 0.049(3) 0.079(3) 0.109(4) 0.014(3) 0.024(3) -0.012(2) F3 0.058(3) 0.086(3) 0.048(2) 0.001(2) 0.006(2) -0.008(2) F4 0.060(2) 0.070(3) 0.039(2) 0.0024(19) 0.0210(18) 0.012(2) B2 0.032(4) 0.031(4) 0.055(5) 0.007(3) 0.007(3) 0.009(3) F5 0.086(4) 0.096(4) 0.113(4) -0.039(3) 0.026(3) 0.032(3) F6 0.043(2) 0.100(4) 0.081(3) 0.050(3) 0.001(2) 0.009(2) F7 0.034(2) 0.067(3) 0.083(3) 0.021(2) 0.008(2) 0.0073(19) F8 0.073(3) 0.040(2) 0.074(3) 0.016(2) -0.011(2) -0.009(2) B3 0.0668(19) 0.069(2) 0.0447(14) 0.0013(15) 0.0099(13) -0.0123(16) F9 0.0668(19) 0.069(2) 0.0447(14) 0.0013(15) 0.0099(13) -0.0123(16) F10 0.0668(19) 0.069(2) 0.0447(14) 0.0013(15) 0.0099(13) -0.0123(16) F11 0.0668(19) 0.069(2) 0.0447(14) 0.0013(15) 0.0099(13) -0.0123(16) F12 0.0668(19) 0.069(2) 0.0447(14) 0.0013(15) 0.0099(13) -0.0123(16) B3A 0.0668(19) 0.069(2) 0.0447(14) 0.0013(15) 0.0099(13) -0.0123(16) F9A 0.0668(19) 0.069(2) 0.0447(14) 0.0013(15) 0.0099(13) -0.0123(16) F10A 0.0668(19) 0.069(2) 0.0447(14) 0.0013(15) 0.0099(13) -0.0123(16) F11A 0.0668(19) 0.069(2) 0.0447(14) 0.0013(15) 0.0099(13) -0.0123(16) F12A 0.0668(19) 0.069(2) 0.0447(14) 0.0013(15) 0.0099(13) -0.0123(16) B4 0.099(7) 0.031(4) 0.034(4) -0.001(3) 0.017(4) 0.005(4) F13 0.248(10) 0.159(7) 0.114(5) 0.017(5) -0.096(6) -0.094(7) F14 0.242(9) 0.078(4) 0.191(7) 0.024(4) 0.127(7) 0.074(5) F15 0.166(5) 0.049(3) 0.082(3) 0.017(2) 0.069(4) 0.008(3) F16 0.143(5) 0.046(3) 0.049(3) 0.008(2) 0.036(3) 0.002(3) _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 O1 1.928(3) . ? Cu1 O2 1.947(3) . ? Cu1 N1 1.956(4) . ? Cu1 N2 2.009(4) . ? Cu4 O7 1.965(4) . ? Cu4 O6 1.967(3) . ? Cu4 N7 1.979(4) . ? Cu4 N8 2.004(4) . ? Cu4 O3 2.261(4) . ? Cu3 O7 1.914(3) . ? Cu3 O6 1.936(3) . ? Cu3 N5 1.952(4) . ? Cu3 N6 1.985(4) . ? Cu2 O1 1.951(3) . ? Cu2 O2 1.958(3) . ? Cu2 N4 1.974(5) . ? Cu2 N3 1.997(4) . ? Cu2 O4 2.278(4) . ? O1 C16 1.356(6) . ? O2 C17 1.349(6) . ? O3 C66 1.417(7) . ? O3 H3 0.9500 . ? O4 C70 1.454(8) . ? O6 C45 1.361(6) . ? O7 C65 1.353(6) . ? O9 C72 1.442(11) . ? N1 C1 1.317(7) . ? N1 C9 1.371(6) . ? N2 C8 1.463(7) . ? N2 C10 1.495(6) . ? N3 C24 1.455(7) . ? N3 C23 1.504(6) . ? N4 C29 1.325(8) . ? N4 C27 1.369(7) . ? N5 C34 1.314(6) . ? N5 C38 1.375(6) . ? N6 C39 1.456(6) . ? N6 C43 1.502(6) . ? N7 C50 1.313(7) . ? N7 C54 1.376(7) . ? N8 C58 1.456(7) . ? N8 C59 1.510(6) . ? C1 C2 1.400(9) . ? C2 C3 1.360(9) . ? C3 C4 1.417(8) . ? C4 C9 1.408(7) . ? C4 C5 1.415(8) . ? C5 C6 1.348(9) . ? C6 C7 1.415(8) . ? C7 C8 1.361(7) . ? C8 C9 1.411(7) . ? C10 C11 1.495(8) . ? C11 C12 1.395(7) . ? C11 C16 1.397(8) . ? C12 C13 1.380(8) . ? C13 C14 1.372(9) . ? C14 C15 1.386(8) . ? C15 C16 1.384(8) . ? C17 C18 1.394(7) . ? C17 C22 1.408(7) . ? C18 C19 1.382(7) . ? C19 C20 1.393(8) . ? C20 C21 1.373(8) . ? C21 C22 1.398(7) . ? C22 C23 1.494(7) . ? C24 C25 1.353(8) . ? C24 C27 1.413(8) . ? C25 C26 1.412(9) . ? C26 C69 1.352(10) . ? C27 C28 1.414(8) . ? C28 C69 1.397(10) . ? C28 C68 1.412(9) . ? C29 C67 1.413(8) . ? C34 C35 1.405(7) . ? C35 C36 1.359(8) . ? C36 C37 1.392(8) . ? C37 C42 1.414(8) . ? C37 C38 1.423(7) . ? C38 C39 1.400(7) . ? C39 C40 1.363(7) . ? C40 C41 1.401(8) . ? C41 C42 1.355(9) . ? C43 C44 1.491(7) . ? C44 C49 1.395(7) . ? C44 C45 1.396(7) . ? C45 C46 1.399(7) . ? C46 C47 1.377(8) . ? C47 C48 1.377(8) . ? C48 C49 1.377(8) . ? C50 C51 1.395(8) . ? C51 C52 1.349(9) . ? C52 C53 1.417(9) . ? C53 C55 1.402(9) . ? C53 C54 1.406(7) . ? C54 C58 1.401(7) . ? C55 C56 1.365(10) . ? C56 C57 1.409(8) . ? C57 C58 1.363(8) . ? C59 C60 1.485(7) . ? C60 C65 1.388(7) . ? C60 C61 1.398(7) . ? C61 C62 1.388(8) . ? C62 C63 1.373(8) . ? C63 C64 1.379(8) . ? C64 C65 1.381(7) . ? C67 C68 1.368(9) . ? O8A C73A 1.411(8) . ? B1 F1 1.361(9) . ? B1 F2 1.377(9) . ? B1 F3 1.382(9) . ? B1 F4 1.396(8) . ? B2 F8 1.359(8) . ? B2 F5 1.367(8) . ? B2 F7 1.371(8) . ? B2 F6 1.377(8) . ? B3 F10 1.336(10) . ? B3 F11 1.352(11) . ? B3 F12 1.368(11) . ? B3 F9 1.426(11) . ? B4 F13 1.291(11) . ? B4 F16 1.342(8) . ? B4 F14 1.343(10) . ? B4 F15 1.382(9) . ? 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 O1 Cu1 O2 77.47(14) . . ? O1 Cu1 N1 168.23(17) . . ? O2 Cu1 N1 104.86(16) . . ? O1 Cu1 N2 92.41(16) . . ? O2 Cu1 N2 169.74(16) . . ? N1 Cu1 N2 85.39(17) . . ? O7 Cu4 O6 77.31(14) . . ? O7 Cu4 N7 147.21(17) . . ? O6 Cu4 N7 102.36(17) . . ? O7 Cu4 N8 93.23(16) . . ? O6 Cu4 N8 170.47(16) . . ? N7 Cu4 N8 84.93(18) . . ? O7 Cu4 O3 96.46(15) . . ? O6 Cu4 O3 93.27(15) . . ? N7 Cu4 O3 116.19(16) . . ? N8 Cu4 O3 88.90(16) . . ? O7 Cu3 O6 79.26(15) . . ? O7 Cu3 N5 102.42(17) . . ? O6 Cu3 N5 161.76(17) . . ? O7 Cu3 N6 168.22(17) . . ? O6 Cu3 N6 95.45(16) . . ? N5 Cu3 N6 85.93(17) . . ? O1 Cu2 O2 76.68(14) . . ? O1 Cu2 N4 101.93(18) . . ? O2 Cu2 N4 156.9(2) . . ? O1 Cu2 N3 169.58(16) . . ? O2 Cu2 N3 93.69(15) . . ? N4 Cu2 N3 85.32(18) . . ? O1 Cu2 O4 97.15(16) . . ? O2 Cu2 O4 99.18(16) . . ? N4 Cu2 O4 103.9(2) . . ? N3 Cu2 O4 88.24(18) . . ? C16 O1 Cu1 126.5(3) . . ? C16 O1 Cu2 132.7(3) . . ? Cu1 O1 Cu2 100.85(15) . . ? C17 O2 Cu1 137.3(3) . . ? C17 O2 Cu2 122.1(3) . . ? Cu1 O2 Cu2 99.96(15) . . ? C66 O3 Cu4 123.6(3) . . ? C70 O4 Cu2 117.8(4) . . ? C45 O6 Cu3 125.1(3) . . ? C45 O6 Cu4 132.8(3) . . ? Cu3 O6 Cu4 100.54(15) . . ? C65 O7 Cu3 132.2(3) . . ? C65 O7 Cu4 120.4(3) . . ? Cu3 O7 Cu4 101.40(16) . . ? C1 N1 C9 118.4(5) . . ? C1 N1 Cu1 129.2(4) . . ? C9 N1 Cu1 111.6(3) . . ? C8 N2 C10 113.6(4) . . ? C8 N2 Cu1 108.0(3) . . ? C10 N2 Cu1 110.6(3) . . ? C24 N3 C23 113.6(4) . . ? C24 N3 Cu2 108.7(3) . . ? C23 N3 Cu2 111.4(3) . . ? C29 N4 C27 118.3(5) . . ? C29 N4 Cu2 129.8(4) . . ? C27 N4 Cu2 111.5(4) . . ? C34 N5 C38 118.8(4) . . ? C34 N5 Cu3 129.0(4) . . ? C38 N5 Cu3 111.2(3) . . ? C39 N6 C43 113.2(4) . . ? C39 N6 Cu3 108.5(3) . . ? C43 N6 Cu3 108.4(3) . . ? C50 N7 C54 118.6(5) . . ? C50 N7 Cu4 129.4(4) . . ? C54 N7 Cu4 111.7(3) . . ? C58 N8 C59 114.0(4) . . ? C58 N8 Cu4 109.2(3) . . ? C59 N8 Cu4 111.0(3) . . ? N1 C1 C2 123.0(7) . . ? C3 C2 C1 119.5(6) . . ? C2 C3 C4 119.6(6) . . ? C9 C4 C5 119.1(5) . . ? C9 C4 C3 117.1(5) . . ? C5 C4 C3 123.8(6) . . ? C6 C5 C4 119.8(5) . . ? C5 C6 C7 121.7(6) . . ? C8 C7 C6 119.5(6) . . ? C7 C8 C9 120.4(5) . . ? C7 C8 N2 124.1(5) . . ? C9 C8 N2 115.5(4) . . ? N1 C9 C4 122.3(5) . . ? N1 C9 C8 118.1(5) . . ? C4 C9 C8 119.6(5) . . ? C11 C10 N2 110.9(4) . . ? C12 C11 C16 118.7(5) . . ? C12 C11 C10 120.7(5) . . ? C16 C11 C10 120.6(5) . . ? C13 C12 C11 120.7(6) . . ? C14 C13 C12 120.3(5) . . ? C13 C14 C15 119.9(6) . . ? C16 C15 C14 120.5(6) . . ? O1 C16 C15 120.2(5) . . ? O1 C16 C11 119.9(5) . . ? C15 C16 C11 119.9(5) . . ? O2 C17 C18 121.9(5) . . ? O2 C17 C22 118.9(4) . . ? C18 C17 C22 119.2(5) . . ? C19 C18 C17 120.6(5) . . ? C18 C19 C20 120.5(5) . . ? C21 C20 C19 119.2(5) . . ? C20 C21 C22 121.7(5) . . ? C21 C22 C17 118.8(5) . . ? C21 C22 C23 120.9(5) . . ? C17 C22 C23 120.3(4) . . ? C22 C23 N3 109.8(4) . . ? C25 C24 C27 120.3(5) . . ? C25 C24 N3 123.9(5) . . ? C27 C24 N3 115.8(5) . . ? C24 C25 C26 119.8(6) . . ? C69 C26 C25 120.9(6) . . ? N4 C27 C24 118.0(5) . . ? N4 C27 C28 122.4(5) . . ? C24 C27 C28 119.6(5) . . ? C69 C28 C68 123.9(6) . . ? C69 C28 C27 118.5(6) . . ? C68 C28 C27 117.6(6) . . ? N4 C29 C67 122.9(6) . . ? N5 C34 C35 122.8(5) . . ? C36 C35 C34 118.9(5) . . ? C35 C36 C37 120.8(5) . . ? C36 C37 C42 126.0(5) . . ? C36 C37 C38 117.1(5) . . ? C42 C37 C38 116.9(5) . . ? N5 C38 C39 118.0(4) . . ? N5 C38 C37 121.5(5) . . ? C39 C38 C37 120.5(5) . . ? C40 C39 C38 120.0(5) . . ? C40 C39 N6 124.2(5) . . ? C38 C39 N6 115.8(5) . . ? C39 C40 C41 120.3(6) . . ? C42 C41 C40 120.5(6) . . ? C41 C42 C37 121.6(5) . . ? C44 C43 N6 111.8(4) . . ? C49 C44 C45 118.0(5) . . ? C49 C44 C43 120.5(5) . . ? C45 C44 C43 121.5(5) . . ? O6 C45 C44 120.1(5) . . ? O6 C45 C46 119.8(5) . . ? C44 C45 C46 120.0(5) . . ? C47 C46 C45 120.1(5) . . ? C48 C47 C46 120.6(5) . . ? C47 C48 C49 119.3(5) . . ? C48 C49 C44 122.0(6) . . ? N7 C50 C51 123.0(6) . . ? C52 C51 C50 119.5(6) . . ? C51 C52 C53 120.0(6) . . ? C55 C53 C54 118.9(6) . . ? C55 C53 C52 124.1(6) . . ? C54 C53 C52 117.0(6) . . ? N7 C54 C58 118.2(5) . . ? N7 C54 C53 121.8(5) . . ? C58 C54 C53 120.0(5) . . ? C56 C55 C53 120.6(6) . . ? C55 C56 C57 120.0(6) . . ? C58 C57 C56 120.5(6) . . ? C57 C58 C54 119.9(5) . . ? C57 C58 N8 124.2(5) . . ? C54 C58 N8 115.9(5) . . ? C60 C59 N8 109.9(4) . . ? C65 C60 C61 118.8(5) . . ? C65 C60 C59 120.2(5) . . ? C61 C60 C59 120.9(5) . . ? C62 C61 C60 120.4(5) . . ? C63 C62 C61 119.7(5) . . ? C62 C63 C64 120.4(5) . . ? C63 C64 C65 120.3(5) . . ? O7 C65 C64 121.6(5) . . ? O7 C65 C60 118.0(5) . . ? C64 C65 C60 120.3(5) . . ? C68 C67 C29 119.3(6) . . ? C67 C68 C28 119.5(6) . . ? C26 C69 C28 120.9(7) . . ? F1 B1 F2 110.4(6) . . ? F1 B1 F3 111.0(6) . . ? F2 B1 F3 108.3(6) . . ? F1 B1 F4 109.6(6) . . ? F2 B1 F4 108.5(6) . . ? F3 B1 F4 109.1(6) . . ? F8 B2 F5 110.9(6) . . ? F8 B2 F7 110.1(5) . . ? F5 B2 F7 109.4(6) . . ? F8 B2 F6 110.2(6) . . ? F5 B2 F6 107.4(6) . . ? F7 B2 F6 108.9(6) . . ? F10 B3 F11 113.8(8) . . ? F10 B3 F12 108.7(8) . . ? F11 B3 F12 110.2(8) . . ? F10 B3 F9 111.7(8) . . ? F11 B3 F9 109.4(8) . . ? F12 B3 F9 102.5(7) . . ? F13 B4 F16 111.4(9) . . ? F13 B4 F14 108.5(8) . . ? F16 B4 F14 107.5(7) . . ? F13 B4 F15 110.0(7) . . ? F16 B4 F15 108.1(6) . . ? F14 B4 F15 111.2(8) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.368 _refine_diff_density_min -1.279 _refine_diff_density_rms 0.108