# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_shelxl _audit_creation_method SHELXL-2013 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C136.50 H122.50 B2 Co N9.50 O5.50' _chemical_formula_weight 2064.48 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 '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' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.3925(4) _cell_length_b 20.3627(4) _cell_length_c 20.4063(4) _cell_angle_alpha 100.6210(10) _cell_angle_beta 111.9490(10) _cell_angle_gamma 106.7310(10) _cell_volume 5714.3(2) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 18911 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 27.485 _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.200 _exptl_crystal_F_000 2178 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_absorpt_coefficient_mu 0.211 _shelx_estimated_absorpt_T_min 0.866 _shelx_estimated_absorpt_T_max 0.959 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 93176 _diffrn_reflns_av_unetI/netI 0.0470 _diffrn_reflns_av_R_equivalents 0.0508 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.048 _diffrn_reflns_theta_max 27.485 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_point_group_measured_fraction_full 0.998 _reflns_number_total 26182 _reflns_number_gt 18911 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement "'RAPID AUTO" _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SHELXS-2013 (Sheldrick, 2013)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_publication_material 'CrystalStructure 4.0' _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.1633P)^2^+2.4363P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 26182 _refine_ls_number_parameters 1421 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0981 _refine_ls_R_factor_gt 0.0741 _refine_ls_wR_factor_ref 0.2511 _refine_ls_wR_factor_gt 0.2259 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.109 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.92075(2) 0.17059(2) 0.83097(2) 0.02520(11) Uani 1 1 d . . . . . N1 N 0.78674(16) 0.12029(12) 0.74201(12) 0.0274(5) Uani 1 1 d . . . . . N2 N 0.94078(15) 0.21758(11) 0.76328(12) 0.0236(4) Uani 1 1 d . . . . . N3 N 1.06302(17) 0.23948(12) 0.89514(12) 0.0276(5) Uani 1 1 d . . . . . C1 C 0.7099(2) 0.06838(16) 0.73632(17) 0.0346(6) Uani 1 1 d . . . . . H1 H 0.7150 0.0526 0.7771 0.042 Uiso 1 1 calc R U . . . C2 C 0.6239(2) 0.03755(19) 0.67250(18) 0.0432(7) Uani 1 1 d . . . . . H2 H 0.5718 0.0014 0.6700 0.052 Uiso 1 1 calc R U . . . C3 C 0.6166(2) 0.0615(2) 0.61249(18) 0.0492(9) Uani 1 1 d . . . . . H3 H 0.5590 0.0419 0.5690 0.059 Uiso 1 1 calc R U . . . C4 C 0.6949(2) 0.11458(19) 0.61711(16) 0.0403(7) Uani 1 1 d . . . . . H4 H 0.6909 0.1310 0.5769 0.048 Uiso 1 1 calc R U . . . C5 C 0.77918(19) 0.14291(15) 0.68228(14) 0.0278(5) Uani 1 1 d . . . . . C6 C 0.86852(18) 0.19901(14) 0.69399(14) 0.0252(5) Uani 1 1 d . . . . . C7 C 0.88154(18) 0.23116(14) 0.64248(14) 0.0264(5) Uani 1 1 d . . . . . H7 H 0.8312 0.2180 0.5952 0.032 Uiso 1 1 calc R U . . . C8 C 0.97098(18) 0.28357(14) 0.66221(14) 0.0254(5) Uani 1 1 d . . . . . C9 C 1.04430(18) 0.30301(14) 0.73449(14) 0.0251(5) Uani 1 1 d . . . . . H9 H 1.1041 0.3385 0.7494 0.030 Uiso 1 1 calc R U . . . C10 C 1.02714(18) 0.26912(13) 0.78355(14) 0.0242(5) Uani 1 1 d . . . . . C11 C 1.09746(18) 0.28324(13) 0.86066(14) 0.0244(5) Uani 1 1 d . . . . . C12 C 1.1889(2) 0.33600(15) 0.89540(15) 0.0299(5) Uani 1 1 d . . . . . H12 H 1.2104 0.3650 0.8702 0.036 Uiso 1 1 calc R U . . . C13 C 1.2480(2) 0.34490(16) 0.96862(16) 0.0376(7) Uani 1 1 d . . . . . H13 H 1.3099 0.3803 0.9936 0.045 Uiso 1 1 calc R U . . . C14 C 1.2134(2) 0.30021(18) 1.00412(16) 0.0415(7) Uani 1 1 d . . . . . H14 H 1.2519 0.3053 1.0532 0.050 Uiso 1 1 calc R U . . . C15 C 1.1211(2) 0.24808(16) 0.96578(16) 0.0354(6) Uani 1 1 d . . . . . H15 H 1.0985 0.2180 0.9897 0.042 Uiso 1 1 calc R U . . . C16 C 0.99071(18) 0.31830(14) 0.60932(14) 0.0264(5) Uani 1 1 d . . . . . C17 C 0.95434(19) 0.27868(14) 0.53388(14) 0.0281(5) Uani 1 1 d . . . . . H17 H 0.9125 0.2303 0.5153 0.034 Uiso 1 1 calc R U . . . C18 C 0.9800(2) 0.31069(15) 0.48664(15) 0.0296(5) Uani 1 1 d . . . . . H18 H 0.9565 0.2833 0.4369 0.036 Uiso 1 1 calc R U . . . C19 C 1.04129(19) 0.38431(14) 0.51293(14) 0.0271(5) Uani 1 1 d . . . . . C20 C 1.0744(2) 0.42418(14) 0.58752(15) 0.0294(5) Uani 1 1 d . . . . . H20 H 1.1133 0.4733 0.6056 0.035 Uiso 1 1 calc R U . . . C21 C 1.05001(19) 0.39168(14) 0.63498(14) 0.0292(5) Uani 1 1 d . . . . . H21 H 1.0735 0.4191 0.6847 0.035 Uiso 1 1 calc R U . . . C22 C 1.07341(19) 0.41894(15) 0.46416(14) 0.0289(5) Uani 1 1 d . . . . . C23 C 1.0920(2) 0.38175(15) 0.41024(15) 0.0321(6) Uani 1 1 d . . . . . H23 H 1.0794 0.3326 0.4014 0.039 Uiso 1 1 calc R U . . . C24 C 1.1291(2) 0.41756(16) 0.36971(16) 0.0334(6) Uani 1 1 d . . . . . H24 H 1.1430 0.3923 0.3353 0.040 Uiso 1 1 calc R U . . . C25 C 1.1458(2) 0.49062(15) 0.37972(15) 0.0308(6) Uani 1 1 d . . . . . C26 C 1.12297(19) 0.52666(15) 0.43107(15) 0.0305(6) Uani 1 1 d . . . . . H26 H 1.1308 0.5748 0.4369 0.037 Uiso 1 1 calc R U . . . C27 C 1.0891(2) 0.49232(15) 0.47327(15) 0.0301(5) Uani 1 1 d . . . . . H27 H 1.0764 0.5180 0.5083 0.036 Uiso 1 1 calc R U . . . C28 C 1.1926(2) 0.53228(15) 0.34159(15) 0.0310(6) Uani 1 1 d . . . . . C29 C 1.2653(2) 0.51989(16) 0.32917(16) 0.0349(6) Uani 1 1 d . . . . . H29 H 1.2819 0.4822 0.3412 0.042 Uiso 1 1 calc R U . . . C30 C 1.3136(2) 0.56285(17) 0.29913(17) 0.0361(6) Uani 1 1 d . . . . . H30 H 1.3617 0.5532 0.2910 0.043 Uiso 1 1 calc R U . . . C31 C 1.2909(2) 0.62012(15) 0.28105(15) 0.0309(6) Uani 1 1 d . . . . . C32 C 1.2160(2) 0.63178(16) 0.29217(15) 0.0326(6) Uani 1 1 d . . . . . H32 H 1.1986 0.6691 0.2796 0.039 Uiso 1 1 calc R U . . . C33 C 1.1679(2) 0.58837(16) 0.32163(15) 0.0329(6) Uani 1 1 d . . . . . H33 H 1.1181 0.5967 0.3282 0.039 Uiso 1 1 calc R U . . . C34 C 1.3438(2) 0.66889(16) 0.25121(15) 0.0320(6) Uani 1 1 d . . . . . C35 C 1.3755(2) 0.64244(17) 0.20175(16) 0.0341(6) Uani 1 1 d . . . . . H35 H 1.3660 0.5936 0.1883 0.041 Uiso 1 1 calc R U . . . C36 C 1.4212(2) 0.68770(18) 0.17223(17) 0.0401(7) Uani 1 1 d . . . . . H36 H 1.4413 0.6690 0.1388 0.048 Uiso 1 1 calc R U . . . C37 C 1.4370(2) 0.7602(2) 0.19209(19) 0.0476(8) Uani 1 1 d . . . . . H37 H 1.4675 0.7903 0.1719 0.057 Uiso 1 1 calc R U . . . C38 C 1.4076(3) 0.78831(18) 0.2421(2) 0.0489(8) Uani 1 1 d . . . . . H38 H 1.4189 0.8374 0.2562 0.059 Uiso 1 1 calc R U . . . C39 C 1.3608(2) 0.74241(17) 0.27141(17) 0.0398(7) Uani 1 1 d . . . . . H39 H 1.3407 0.7613 0.3048 0.048 Uiso 1 1 calc R U . . . N4 N 0.94839(16) 0.07948(12) 0.79948(12) 0.0286(5) Uani 1 1 d . . . . . N5 N 0.89639(15) 0.12280(11) 0.89673(12) 0.0241(4) Uani 1 1 d . . . . . N6 N 0.88078(16) 0.24125(12) 0.88526(12) 0.0268(4) Uani 1 1 d . . . . . C40 C 0.9701(2) 0.05959(17) 0.74377(16) 0.0360(6) Uani 1 1 d . . . . . H40 H 0.9772 0.0901 0.7158 0.043 Uiso 1 1 calc R U . . . C41 C 0.9823(2) -0.00440(18) 0.72654(18) 0.0416(7) Uani 1 1 d . . . . . H41 H 0.9966 -0.0170 0.6872 0.050 Uiso 1 1 calc R U . . . C42 C 0.9729(2) -0.04954(17) 0.76810(17) 0.0396(7) Uani 1 1 d . . . . . H42 H 0.9822 -0.0925 0.7578 0.048 Uiso 1 1 calc R U . . . C43 C 0.9495(2) -0.03033(15) 0.82567(16) 0.0327(6) Uani 1 1 d . . . . . H43 H 0.9424 -0.0602 0.8543 0.039 Uiso 1 1 calc R U . . . C44 C 0.93701(18) 0.03426(14) 0.83930(14) 0.0261(5) Uani 1 1 d . . . . . C45 C 0.90639(17) 0.05910(13) 0.89569(14) 0.0246(5) Uani 1 1 d . . . . . C46 C 0.88490(18) 0.02121(14) 0.94084(14) 0.0271(5) Uani 1 1 d . . . . . H46 H 0.8936 -0.0221 0.9398 0.033 Uiso 1 1 calc R U . . . C47 C 0.85001(18) 0.04845(14) 0.98805(14) 0.0261(5) Uani 1 1 d . . . . . C48 C 0.83958(18) 0.11465(14) 0.98832(14) 0.0252(5) Uani 1 1 d . . . . . H48 H 0.8167 0.1343 1.0191 0.030 Uiso 1 1 calc R U . . . C49 C 0.86365(18) 0.15046(13) 0.94236(14) 0.0251(5) Uani 1 1 d . . . . . C50 C 0.85432(18) 0.21955(14) 0.93571(14) 0.0251(5) Uani 1 1 d . . . . . C51 C 0.8219(2) 0.25830(15) 0.97573(16) 0.0313(6) Uani 1 1 d . . . . . H51 H 0.8029 0.2415 1.0092 0.038 Uiso 1 1 calc R U . . . C52 C 0.8182(2) 0.32339(16) 0.96481(18) 0.0368(6) Uani 1 1 d . . . . . H52 H 0.7975 0.3510 0.9915 0.044 Uiso 1 1 calc R U . . . C53 C 0.8460(2) 0.34618(15) 0.91376(16) 0.0339(6) Uani 1 1 d . . . . . H53 H 0.8445 0.3894 0.9057 0.041 Uiso 1 1 calc R U . . . C54 C 0.8759(2) 0.30330(15) 0.87517(15) 0.0310(6) Uani 1 1 d . . . . . H54 H 0.8935 0.3183 0.8403 0.037 Uiso 1 1 calc R U . . . C55 C 0.82481(19) 0.00874(14) 1.03623(14) 0.0268(5) Uani 1 1 d . . . . . C56 C 0.8083(2) -0.06477(15) 1.02171(16) 0.0339(6) Uani 1 1 d . . . . . H56 H 0.8101 -0.0900 0.9797 0.041 Uiso 1 1 calc R U . . . C57 C 0.7892(2) -0.10058(15) 1.06893(17) 0.0352(6) Uani 1 1 d . . . . . H57 H 0.7778 -0.1497 1.0578 0.042 Uiso 1 1 calc R U . . . C58 C 0.7867(2) -0.06457(14) 1.13314(15) 0.0284(5) Uani 1 1 d . . . . . C59 C 0.7986(2) 0.00812(15) 1.14508(15) 0.0313(6) Uani 1 1 d . . . . . H59 H 0.7934 0.0327 1.1855 0.038 Uiso 1 1 calc R U . . . C60 C 0.8179(2) 0.04424(15) 1.09829(15) 0.0302(6) Uani 1 1 d . . . . . H60 H 0.8265 0.0928 1.1082 0.036 Uiso 1 1 calc R U . . . C61 C 0.7746(2) -0.10095(14) 1.18744(15) 0.0295(5) Uani 1 1 d . . . . . C62 C 0.8039(2) -0.15755(16) 1.19666(18) 0.0379(7) Uani 1 1 d . . . . . H62 H 0.8282 -0.1751 1.1660 0.046 Uiso 1 1 calc R U . . . C63 C 0.7978(2) -0.18847(17) 1.25044(19) 0.0407(7) Uani 1 1 d . . . . . H63 H 0.8189 -0.2259 1.2557 0.049 Uiso 1 1 calc R U . . . C64 C 0.7606(2) -0.16463(16) 1.29678(17) 0.0349(6) Uani 1 1 d . . . . . C65 C 0.7302(2) -0.10861(17) 1.28695(17) 0.0373(6) Uani 1 1 d . . . . . H65 H 0.7040 -0.0922 1.3166 0.045 Uiso 1 1 calc R U . . . C66 C 0.7378(2) -0.07670(16) 1.23423(17) 0.0358(6) Uani 1 1 d . . . . . H66 H 0.7181 -0.0385 1.2298 0.043 Uiso 1 1 calc R U . . . C67 C 0.7532(2) -0.19614(17) 1.35541(18) 0.0367(6) Uani 1 1 d . . . . . C68 C 0.8306(3) -0.2048(2) 1.4069(2) 0.0517(9) Uani 1 1 d . . . . . H68 H 0.8874 -0.1932 1.4030 0.062 Uiso 1 1 calc R U . . . C69 C 0.8240(3) -0.2306(2) 1.4643(2) 0.0500(9) Uani 1 1 d . . . . . H69 H 0.8765 -0.2357 1.4983 0.060 Uiso 1 1 calc R U . . . C70 C 0.7397(2) -0.24869(17) 1.47118(18) 0.0391(7) Uani 1 1 d . . . . . C71 C 0.6617(2) -0.24199(17) 1.41831(18) 0.0374(6) Uani 1 1 d . . . . . H71 H 0.6042 -0.2550 1.4212 0.045 Uiso 1 1 calc R U . . . C72 C 0.6683(2) -0.21619(16) 1.36137(17) 0.0354(6) Uani 1 1 d . . . . . H72 H 0.6152 -0.2122 1.3267 0.042 Uiso 1 1 calc R U . . . C73 C 0.7348(2) -0.27142(18) 1.53534(19) 0.0405(7) Uani 1 1 d . . . . . C74 C 0.8108(3) -0.2367(2) 1.6067(2) 0.0482(8) Uani 1 1 d . . . . . H74 H 0.8651 -0.1989 1.6144 0.058 Uiso 1 1 calc R U . . . C75 C 0.8062(3) -0.2580(2) 1.6668(2) 0.0543(9) Uani 1 1 d . . . . . H75 H 0.8574 -0.2345 1.7144 0.065 Uiso 1 1 calc R U . . . C76 C 0.7259(3) -0.3137(2) 1.6556(2) 0.0567(10) Uani 1 1 d . . . . . H76 H 0.7230 -0.3280 1.6957 0.068 Uiso 1 1 calc R U . . . C77 C 0.6505(3) -0.3481(2) 1.5857(2) 0.0568(10) Uani 1 1 d . . . . . H77 H 0.5967 -0.3861 1.5784 0.068 Uiso 1 1 calc R U . . . C78 C 0.6533(3) -0.32703(19) 1.5254(2) 0.0462(8) Uani 1 1 d . . . . . H78 H 0.6009 -0.3500 1.4783 0.055 Uiso 1 1 calc R U . . . B1 B 0.6661(2) 0.08916(17) 0.36764(18) 0.0313(6) Uani 1 1 d . . . . . C79 C 0.6798(2) 0.03495(17) 0.41789(17) 0.0392(7) Uani 1 1 d . . . . . C80 C 0.6111(3) -0.03396(19) 0.4001(2) 0.0474(8) Uani 1 1 d . . . . . H80 H 0.5547 -0.0522 0.3558 0.057 Uiso 1 1 calc R U . . . C81 C 0.6249(4) -0.0762(2) 0.4473(3) 0.0647(12) Uani 1 1 d . . . . . H81 H 0.5768 -0.1209 0.4347 0.078 Uiso 1 1 calc R U . . . C82 C 0.7097(4) -0.0520(2) 0.5126(2) 0.0700(13) Uani 1 1 d . . . . . H82 H 0.7198 -0.0808 0.5428 0.084 Uiso 1 1 calc R U . . . C83 C 0.7787(4) 0.0155(2) 0.5317(2) 0.0685(12) Uani 1 1 d . . . . . H83 H 0.8354 0.0329 0.5757 0.082 Uiso 1 1 calc R U . . . C84 C 0.7642(3) 0.0579(2) 0.48575(19) 0.0534(9) Uani 1 1 d . . . . . H84 H 0.8119 0.1033 0.5001 0.064 Uiso 1 1 calc R U . . . C85 C 0.6563(2) 0.15726(15) 0.41771(15) 0.0312(6) Uani 1 1 d . . . . . C86 C 0.5932(2) 0.14328(17) 0.44853(17) 0.0389(7) Uani 1 1 d . . . . . H86 H 0.5586 0.0952 0.4411 0.047 Uiso 1 1 calc R U . . . C87 C 0.5789(3) 0.1974(2) 0.4898(2) 0.0498(8) Uani 1 1 d . . . . . H87 H 0.5356 0.1852 0.5091 0.060 Uiso 1 1 calc R U . . . C88 C 0.6296(3) 0.2700(2) 0.50221(19) 0.0528(9) Uani 1 1 d . . . . . H88 H 0.6215 0.3069 0.5302 0.063 Uiso 1 1 calc R U . . . C89 C 0.6918(3) 0.28547(18) 0.4720(2) 0.0558(10) Uani 1 1 d . . . . . H89 H 0.7251 0.3336 0.4784 0.067 Uiso 1 1 calc R U . . . C90 C 0.7059(2) 0.23099(16) 0.4321(2) 0.0431(7) Uani 1 1 d . . . . . H90 H 0.7504 0.2438 0.4139 0.052 Uiso 1 1 calc R U . . . C91 C 0.7571(2) 0.11664(16) 0.34816(16) 0.0340(6) Uani 1 1 d . . . . . C92 C 0.7570(2) 0.1606(2) 0.30231(18) 0.0469(8) Uani 1 1 d . . . . . H92 H 0.7043 0.1727 0.2833 0.056 Uiso 1 1 calc R U . . . C93 C 0.8305(2) 0.1873(2) 0.28352(18) 0.0491(8) Uani 1 1 d . . . . . H93 H 0.8266 0.2169 0.2537 0.059 Uiso 1 1 calc R U . . . C94 C 0.9084(2) 0.16973(18) 0.3091(2) 0.0477(8) Uani 1 1 d . . . . . H94 H 0.9581 0.1871 0.2971 0.057 Uiso 1 1 calc R U . . . C95 C 0.9117(2) 0.12585(18) 0.3528(2) 0.0506(9) Uani 1 1 d . . . . . H95 H 0.9643 0.1133 0.3703 0.061 Uiso 1 1 calc R U . . . C96 C 0.8374(2) 0.09950(16) 0.37156(19) 0.0407(7) Uani 1 1 d . . . . . H96 H 0.8420 0.0694 0.4008 0.049 Uiso 1 1 calc R U . . . C97 C 0.5698(2) 0.05026(15) 0.28635(16) 0.0317(6) Uani 1 1 d . . . . . C98 C 0.5501(2) -0.01663(17) 0.23698(18) 0.0401(7) Uani 1 1 d . . . . . H98 H 0.5905 -0.0407 0.2524 0.048 Uiso 1 1 calc R U . . . C99 C 0.4731(2) -0.04828(19) 0.1664(2) 0.0505(8) Uani 1 1 d . . . . . H99 H 0.4626 -0.0929 0.1358 0.061 Uiso 1 1 calc R U . . . C100 C 0.4114(2) -0.0142(2) 0.14066(19) 0.0479(8) Uani 1 1 d . . . . . H100 H 0.3602 -0.0351 0.0929 0.057 Uiso 1 1 calc R U . . . C101 C 0.4278(2) 0.05165(19) 0.18771(18) 0.0435(7) Uani 1 1 d . . . . . H101 H 0.3870 0.0753 0.1718 0.052 Uiso 1 1 calc R U . . . C102 C 0.5052(2) 0.08256(17) 0.25884(17) 0.0360(6) Uani 1 1 d . . . . . H102 H 0.5145 0.1267 0.2895 0.043 Uiso 1 1 calc R U . . . B2 B 1.3014(2) 0.55459(17) 0.86570(18) 0.0307(6) Uani 1 1 d . . . . . C103 C 1.2254(2) 0.52477(14) 0.89826(15) 0.0305(6) Uani 1 1 d . . . . . C104 C 1.1263(2) 0.48840(14) 0.85482(16) 0.0321(6) Uani 1 1 d . . . . . H104 H 1.1005 0.4826 0.8040 0.039 Uiso 1 1 calc R U . . . C105 C 1.0642(2) 0.46043(16) 0.88363(17) 0.0368(6) Uani 1 1 d . . . . . H105 H 0.9987 0.4379 0.8525 0.044 Uiso 1 1 calc R U . . . C106 C 1.0998(2) 0.46617(16) 0.95878(18) 0.0389(7) Uani 1 1 d . . . . . H106 H 1.0589 0.4476 0.9784 0.047 Uiso 1 1 calc R U . . . C107 C 1.1978(2) 0.50017(15) 1.00385(17) 0.0385(7) Uani 1 1 d . . . . . H107 H 1.2232 0.5036 1.0540 0.046 Uiso 1 1 calc R U . . . C108 C 1.2580(2) 0.52917(15) 0.97417(16) 0.0340(6) Uani 1 1 d . . . . . H108 H 1.3231 0.5527 1.0060 0.041 Uiso 1 1 calc R U . . . C109 C 1.3920(2) 0.62978(15) 0.92810(16) 0.0351(6) Uani 1 1 d . . . . . C110 C 1.3750(3) 0.68337(17) 0.96865(18) 0.0470(8) Uani 1 1 d . . . . . H110 H 1.3131 0.6737 0.9627 0.056 Uiso 1 1 calc R U . . . C111 C 1.4459(4) 0.74979(19) 1.0170(2) 0.0650(13) Uani 1 1 d . . . . . H111 H 1.4313 0.7839 1.0424 0.078 Uiso 1 1 calc R U . . . C112 C 1.5386(4) 0.7658(2) 1.0277(3) 0.0848(18) Uani 1 1 d . . . . . H112 H 1.5873 0.8100 1.0611 0.102 Uiso 1 1 calc R U . . . C113 C 1.5570(3) 0.7157(2) 0.9886(4) 0.108(3) Uani 1 1 d . . . . . H113 H 1.6192 0.7263 0.9950 0.130 Uiso 1 1 calc R U . . . C114 C 1.4849(3) 0.64805(19) 0.9385(3) 0.0704(14) Uani 1 1 d . . . . . H114 H 1.5000 0.6152 0.9120 0.085 Uiso 1 1 calc R U . . . C115 C 1.2593(2) 0.57887(14) 0.79163(16) 0.0319(6) Uani 1 1 d . . . . . C116 C 1.3098(3) 0.58961(17) 0.74905(19) 0.0439(7) Uani 1 1 d . . . . . H116 H 1.3639 0.5787 0.7614 0.053 Uiso 1 1 calc R U . . . C117 C 1.2822(3) 0.61598(18) 0.6892(2) 0.0512(9) Uani 1 1 d . . . . . H117 H 1.3179 0.6223 0.6629 0.061 Uiso 1 1 calc R U . . . C118 C 1.2026(3) 0.63261(17) 0.66909(19) 0.0509(9) Uani 1 1 d . . . . . H118 H 1.1841 0.6501 0.6293 0.061 Uiso 1 1 calc R U . . . C119 C 1.1512(3) 0.62297(17) 0.70842(19) 0.0473(8) Uani 1 1 d . . . . . H119 H 1.0968 0.6335 0.6952 0.057 Uiso 1 1 calc R U . . . C120 C 1.1803(2) 0.59709(16) 0.76897(17) 0.0389(7) Uani 1 1 d . . . . . H120 H 1.1446 0.5919 0.7953 0.047 Uiso 1 1 calc R U . . . C121 C 1.3336(2) 0.48696(15) 0.84737(17) 0.0338(6) Uani 1 1 d . . . . . C122 C 1.2914(2) 0.43683(17) 0.77518(18) 0.0396(7) Uani 1 1 d . . . . . H122 H 1.2483 0.4448 0.7356 0.048 Uiso 1 1 calc R U . . . C123 C 1.3118(3) 0.37563(19) 0.7608(2) 0.0511(8) Uani 1 1 d . . . . . H123 H 1.2824 0.3437 0.7121 0.061 Uiso 1 1 calc R U . . . C124 C 1.3750(3) 0.36176(19) 0.8179(2) 0.0554(9) Uani 1 1 d . . . . . H124 H 1.3883 0.3206 0.8081 0.067 Uiso 1 1 calc R U . . . C125 C 1.4182(2) 0.40954(18) 0.8893(2) 0.0484(8) Uani 1 1 d . . . . . H125 H 1.4617 0.4012 0.9283 0.058 Uiso 1 1 calc R U . . . C126 C 1.3971(2) 0.47050(16) 0.90358(19) 0.0411(7) Uani 1 1 d . . . . . H126 H 1.4264 0.5017 0.9526 0.049 Uiso 1 1 calc R U . . . N7 N 0.62627(19) 0.16808(13) 1.11370(15) 0.0379(6) Uani 1 1 d . . . . . O1 O 0.75322(18) 0.18953(13) 1.08789(14) 0.0457(5) Uani 1 1 d . . . . . C127 C 0.5865(4) 0.0906(2) 1.0785(4) 0.0897(18) Uani 1 1 d . . . . . H12A H 0.6268 0.0772 1.0592 0.135 Uiso 1 1 calc R U . . . H12B H 0.5238 0.0756 1.0383 0.135 Uiso 1 1 calc R U . . . H12C H 0.5825 0.0671 1.1146 0.135 Uiso 1 1 calc R U . . . C128 C 0.5734(3) 0.1996(2) 1.1439(2) 0.0489(8) Uani 1 1 d . . . . . H12D H 0.6079 0.2513 1.1660 0.073 Uiso 1 1 calc R U . . . H12E H 0.5659 0.1795 1.1812 0.073 Uiso 1 1 calc R U . . . H12F H 0.5116 0.1889 1.1043 0.073 Uiso 1 1 calc R U . . . C129 C 0.7052(2) 0.20953(16) 1.11450(17) 0.0367(6) Uani 1 1 d . . . . . H129 H 0.7268 0.2592 1.1377 0.044 Uiso 1 1 calc R U . . . N8 N 1.3880(2) 0.49316(17) 0.60101(18) 0.0525(7) Uani 1 1 d . . . . . O2 O 1.5495(2) 0.55249(19) 0.66406(19) 0.0811(10) Uani 1 1 d . . . . . C130 C 1.3028(3) 0.4438(2) 0.5985(3) 0.0642(11) Uani 1 1 d . . . . . H13A H 1.3204 0.4216 0.6364 0.096 Uiso 1 1 calc R U . . . H13B H 1.2658 0.4068 0.5502 0.096 Uiso 1 1 calc R U . . . H13C H 1.2656 0.4700 0.6071 0.096 Uiso 1 1 calc R U . . . C131 C 1.3768(4) 0.5252(3) 0.5422(3) 0.0765(13) Uani 1 1 d . . . . . H13D H 1.4375 0.5608 0.5533 0.115 Uiso 1 1 calc R U . . . H13E H 1.3324 0.5481 0.5387 0.115 Uiso 1 1 calc R U . . . H13F H 1.3531 0.4880 0.4954 0.115 Uiso 1 1 calc R U . . . C132 C 1.4726(3) 0.5109(2) 0.6572(2) 0.0603(10) Uani 1 1 d . . . . . H132 H 1.4748 0.4905 0.6948 0.072 Uiso 1 1 calc R U . . . N9 N 1.0423(3) 0.3342(2) 1.15425(19) 0.0713(11) Uani 1 1 d . . . . . O3 O 1.0172(2) 0.2185(2) 1.15939(17) 0.0750(9) Uani 1 1 d . . . . . C133 C 1.0081(5) 0.3900(4) 1.1548(3) 0.125(3) Uani 1 1 d . . . . . H13G H 0.9437 0.3714 1.1484 0.188 Uiso 1 1 calc R U . . . H13H H 1.0092 0.4080 1.1147 0.188 Uiso 1 1 calc R U . . . H13I H 1.0479 0.4287 1.2017 0.188 Uiso 1 1 calc R U . . . C134 C 1.1298(5) 0.3444(3) 1.1485(4) 0.0961(18) Uani 1 1 d . . . . . H13J H 1.1450 0.3027 1.1520 0.144 Uiso 1 1 calc R U . . . H13K H 1.1806 0.3868 1.1884 0.144 Uiso 1 1 calc R U . . . H13L H 1.1219 0.3506 1.1013 0.144 Uiso 1 1 calc R U . . . C135 C 0.9950(3) 0.2706(4) 1.1614(2) 0.0789(16) Uani 1 1 d . . . . . H135 H 0.9412 0.2670 1.1685 0.095 Uiso 1 1 calc R U . . . N10 N 0.6333(4) -0.1953(3) 0.7172(3) 0.0497(14) Uiso 0.5 1 d D . P . . O4 O 0.7116(3) -0.2109(3) 0.8322(3) 0.073(2) Uani 0.5 1 d D . P . . C136 C 0.5358(4) -0.2599(3) 0.6874(4) 0.0382(13) Uani 0.5 1 d . . P . . H13M H 0.5302 -0.2987 0.6490 0.057 Uiso 0.5 1 calc R U P . . H13N H 0.4846 -0.2442 0.6671 0.057 Uiso 0.5 1 calc R U P . . H13O H 0.5325 -0.2767 0.7277 0.057 Uiso 0.5 1 calc R U P . . C137 C 0.6396(6) -0.1634(5) 0.6596(5) 0.065(2) Uani 0.5 1 d . . P . . H13P H 0.5948 -0.1405 0.6471 0.097 Uiso 0.5 1 calc R U P . . H13Q H 0.6249 -0.2009 0.6158 0.097 Uiso 0.5 1 calc R U P . . H13R H 0.7032 -0.1279 0.6782 0.097 Uiso 0.5 1 calc R U P . . C138 C 0.7061(6) -0.1804(5) 0.7840(5) 0.061(2) Uiso 0.5 1 d D . P . . H138 H 0.7614 -0.1410 0.7963 0.073 Uiso 0.5 1 calc R U P . . O5 O 1.09122(17) 0.14825(12) 1.07910(13) 0.0460(5) Uani 1 1 d . . . . . O6 O 0.3453(6) 0.3578(4) 0.1879(3) 0.090(2) Uani 0.5 1 d . . P . . O7 O 0.4118(6) 0.4852(5) 0.1524(5) 0.106(3) Uani 0.5 1 d . . P . . 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 Co1 0.02505(19) 0.02544(19) 0.02626(19) 0.00866(14) 0.01248(14) 0.01017(14) N1 0.0272(11) 0.0321(11) 0.0255(10) 0.0100(9) 0.0133(9) 0.0131(9) N2 0.0229(10) 0.0223(10) 0.0265(10) 0.0087(9) 0.0117(9) 0.0091(8) N3 0.0360(12) 0.0270(11) 0.0247(10) 0.0098(9) 0.0161(9) 0.0150(9) C1 0.0340(15) 0.0383(15) 0.0377(15) 0.0162(13) 0.0220(12) 0.0124(12) C2 0.0301(15) 0.0491(18) 0.0449(17) 0.0140(15) 0.0205(13) 0.0043(13) C3 0.0239(14) 0.071(2) 0.0332(15) 0.0107(16) 0.0082(12) 0.0021(14) C4 0.0255(14) 0.0590(19) 0.0290(14) 0.0178(14) 0.0096(11) 0.0082(13) C5 0.0256(13) 0.0334(13) 0.0252(12) 0.0098(11) 0.0123(10) 0.0115(11) C6 0.0217(12) 0.0306(13) 0.0231(11) 0.0083(10) 0.0093(10) 0.0113(10) C7 0.0249(12) 0.0307(13) 0.0239(12) 0.0091(10) 0.0103(10) 0.0121(10) C8 0.0279(13) 0.0258(12) 0.0243(12) 0.0082(10) 0.0123(10) 0.0122(10) C9 0.0237(12) 0.0244(12) 0.0264(12) 0.0086(10) 0.0109(10) 0.0088(10) C10 0.0237(12) 0.0223(11) 0.0257(12) 0.0060(10) 0.0103(10) 0.0103(9) C11 0.0282(13) 0.0221(11) 0.0252(12) 0.0093(10) 0.0120(10) 0.0119(10) C12 0.0304(14) 0.0294(13) 0.0281(13) 0.0104(11) 0.0099(11) 0.0135(11) C13 0.0356(15) 0.0349(15) 0.0312(14) 0.0073(12) 0.0043(12) 0.0154(12) C14 0.0501(19) 0.0477(17) 0.0250(13) 0.0125(13) 0.0092(13) 0.0272(15) C15 0.0506(18) 0.0350(14) 0.0290(13) 0.0153(12) 0.0198(13) 0.0228(13) C16 0.0261(12) 0.0292(13) 0.0269(12) 0.0116(11) 0.0127(10) 0.0122(10) C17 0.0284(13) 0.0262(12) 0.0247(12) 0.0077(10) 0.0099(10) 0.0072(10) C18 0.0332(14) 0.0309(13) 0.0231(12) 0.0089(11) 0.0118(11) 0.0115(11) C19 0.0296(13) 0.0273(12) 0.0271(12) 0.0115(11) 0.0130(11) 0.0128(10) C20 0.0303(13) 0.0261(12) 0.0298(13) 0.0110(11) 0.0125(11) 0.0087(10) C21 0.0317(14) 0.0284(13) 0.0230(12) 0.0066(11) 0.0105(10) 0.0097(11) C22 0.0299(13) 0.0303(13) 0.0243(12) 0.0101(11) 0.0107(10) 0.0106(11) C23 0.0354(15) 0.0312(13) 0.0326(14) 0.0140(12) 0.0157(12) 0.0143(11) C24 0.0396(15) 0.0370(15) 0.0308(13) 0.0133(12) 0.0197(12) 0.0183(12) C25 0.0289(13) 0.0355(14) 0.0297(13) 0.0147(12) 0.0140(11) 0.0114(11) C26 0.0295(13) 0.0312(13) 0.0321(13) 0.0147(12) 0.0136(11) 0.0118(11) C27 0.0309(14) 0.0320(13) 0.0280(13) 0.0107(11) 0.0143(11) 0.0113(11) C28 0.0297(13) 0.0364(14) 0.0283(13) 0.0131(12) 0.0139(11) 0.0124(11) C29 0.0395(16) 0.0387(15) 0.0377(15) 0.0198(13) 0.0211(13) 0.0211(13) C30 0.0361(15) 0.0406(15) 0.0404(15) 0.0177(13) 0.0219(13) 0.0180(13) C31 0.0341(14) 0.0343(14) 0.0280(13) 0.0125(11) 0.0169(11) 0.0133(11) C32 0.0356(15) 0.0369(14) 0.0314(13) 0.0167(12) 0.0165(12) 0.0170(12) C33 0.0297(14) 0.0432(16) 0.0317(13) 0.0164(13) 0.0155(11) 0.0176(12) C34 0.0296(14) 0.0364(14) 0.0279(13) 0.0121(12) 0.0129(11) 0.0095(11) C35 0.0302(14) 0.0402(15) 0.0318(14) 0.0115(12) 0.0146(12) 0.0130(12) C36 0.0356(16) 0.0539(19) 0.0336(15) 0.0166(14) 0.0194(13) 0.0150(14) C37 0.0430(18) 0.0520(19) 0.0432(17) 0.0224(16) 0.0217(15) 0.0055(15) C38 0.057(2) 0.0362(16) 0.0479(18) 0.0151(15) 0.0260(17) 0.0077(15) C39 0.0459(18) 0.0379(16) 0.0368(15) 0.0117(13) 0.0234(14) 0.0119(13) N4 0.0266(11) 0.0318(11) 0.0295(11) 0.0134(10) 0.0127(9) 0.0125(9) N5 0.0243(10) 0.0223(10) 0.0251(10) 0.0073(9) 0.0109(8) 0.0091(8) N6 0.0268(11) 0.0300(11) 0.0227(10) 0.0102(9) 0.0108(9) 0.0093(9) C40 0.0351(15) 0.0477(17) 0.0321(14) 0.0178(13) 0.0183(12) 0.0185(13) C41 0.0436(17) 0.0519(18) 0.0386(16) 0.0126(15) 0.0251(14) 0.0238(15) C42 0.0456(17) 0.0380(15) 0.0390(16) 0.0073(13) 0.0208(14) 0.0224(14) C43 0.0334(14) 0.0320(14) 0.0357(14) 0.0108(12) 0.0178(12) 0.0143(11) C44 0.0226(12) 0.0272(12) 0.0266(12) 0.0075(10) 0.0102(10) 0.0091(10) C45 0.0217(12) 0.0244(12) 0.0261(12) 0.0081(10) 0.0103(10) 0.0078(9) C46 0.0266(13) 0.0249(12) 0.0276(12) 0.0082(10) 0.0108(10) 0.0092(10) C47 0.0235(12) 0.0260(12) 0.0249(12) 0.0072(10) 0.0089(10) 0.0079(10) C48 0.0264(12) 0.0249(12) 0.0229(11) 0.0070(10) 0.0112(10) 0.0087(10) C49 0.0232(12) 0.0249(12) 0.0236(11) 0.0060(10) 0.0079(10) 0.0096(10) C50 0.0251(12) 0.0260(12) 0.0249(12) 0.0107(10) 0.0113(10) 0.0096(10) C51 0.0375(15) 0.0281(13) 0.0393(15) 0.0165(12) 0.0239(13) 0.0156(11) C52 0.0429(17) 0.0337(14) 0.0492(17) 0.0196(14) 0.0288(14) 0.0214(13) C53 0.0344(15) 0.0284(13) 0.0393(15) 0.0173(12) 0.0145(12) 0.0122(11) C54 0.0339(14) 0.0303(13) 0.0292(13) 0.0150(11) 0.0134(11) 0.0110(11) C55 0.0291(13) 0.0254(12) 0.0253(12) 0.0089(10) 0.0119(10) 0.0100(10) C56 0.0453(17) 0.0269(13) 0.0340(14) 0.0099(12) 0.0239(13) 0.0125(12) C57 0.0479(17) 0.0240(13) 0.0393(15) 0.0119(12) 0.0263(14) 0.0120(12) C58 0.0320(14) 0.0262(12) 0.0304(13) 0.0115(11) 0.0160(11) 0.0120(10) C59 0.0406(15) 0.0287(13) 0.0289(13) 0.0109(11) 0.0184(12) 0.0148(11) C60 0.0385(15) 0.0254(12) 0.0315(13) 0.0124(11) 0.0184(12) 0.0136(11) C61 0.0328(14) 0.0260(12) 0.0331(13) 0.0120(11) 0.0178(11) 0.0106(11) C62 0.0504(18) 0.0339(15) 0.0484(17) 0.0190(14) 0.0345(15) 0.0222(13) C63 0.0546(19) 0.0392(16) 0.0567(19) 0.0307(15) 0.0381(17) 0.0299(15) C64 0.0407(16) 0.0335(14) 0.0401(15) 0.0190(13) 0.0232(13) 0.0163(12) C65 0.0498(18) 0.0414(16) 0.0377(15) 0.0185(13) 0.0282(14) 0.0260(14) C66 0.0482(17) 0.0349(14) 0.0385(15) 0.0178(13) 0.0263(14) 0.0230(13) C67 0.0438(17) 0.0397(15) 0.0449(16) 0.0238(14) 0.0284(14) 0.0235(13) C68 0.051(2) 0.075(2) 0.069(2) 0.052(2) 0.0433(19) 0.0387(19) C69 0.048(2) 0.071(2) 0.061(2) 0.047(2) 0.0341(17) 0.0366(18) C70 0.0460(17) 0.0413(16) 0.0478(17) 0.0257(14) 0.0292(15) 0.0233(14) C71 0.0409(16) 0.0388(15) 0.0441(16) 0.0193(14) 0.0260(14) 0.0186(13) C72 0.0374(15) 0.0376(15) 0.0377(15) 0.0177(13) 0.0189(13) 0.0177(12) C73 0.0505(19) 0.0452(17) 0.0478(17) 0.0273(15) 0.0321(15) 0.0275(15) C74 0.056(2) 0.055(2) 0.0510(19) 0.0314(17) 0.0297(17) 0.0304(17) C75 0.072(3) 0.067(2) 0.051(2) 0.0344(19) 0.0364(19) 0.042(2) C76 0.088(3) 0.072(3) 0.060(2) 0.046(2) 0.054(2) 0.056(2) C77 0.080(3) 0.053(2) 0.079(3) 0.039(2) 0.061(2) 0.037(2) C78 0.057(2) 0.0442(18) 0.054(2) 0.0249(16) 0.0356(17) 0.0232(16) B1 0.0334(16) 0.0322(15) 0.0338(15) 0.0152(13) 0.0180(13) 0.0138(13) C79 0.0570(19) 0.0382(15) 0.0396(16) 0.0166(14) 0.0307(15) 0.0275(14) C80 0.053(2) 0.0523(19) 0.067(2) 0.0361(18) 0.0432(18) 0.0302(16) C81 0.101(3) 0.048(2) 0.100(3) 0.048(2) 0.078(3) 0.045(2) C82 0.128(4) 0.059(2) 0.055(2) 0.039(2) 0.052(3) 0.054(3) C83 0.107(4) 0.064(3) 0.042(2) 0.0266(19) 0.028(2) 0.045(3) C84 0.077(3) 0.0447(19) 0.0370(17) 0.0173(15) 0.0206(17) 0.0266(18) C85 0.0300(14) 0.0311(13) 0.0299(13) 0.0119(11) 0.0105(11) 0.0115(11) C86 0.0518(18) 0.0332(15) 0.0385(15) 0.0157(13) 0.0253(14) 0.0171(13) C87 0.067(2) 0.054(2) 0.0448(18) 0.0200(16) 0.0342(18) 0.0330(18) C88 0.061(2) 0.0457(19) 0.0392(17) 0.0011(15) 0.0096(16) 0.0295(17) C89 0.0427(19) 0.0297(15) 0.072(2) 0.0061(16) 0.0102(18) 0.0104(14) C90 0.0302(15) 0.0325(15) 0.059(2) 0.0159(15) 0.0148(14) 0.0087(12) C91 0.0278(14) 0.0373(15) 0.0301(13) 0.0071(12) 0.0108(11) 0.0092(11) C92 0.0289(15) 0.068(2) 0.0403(16) 0.0267(16) 0.0137(13) 0.0119(15) C93 0.0360(17) 0.061(2) 0.0348(16) 0.0113(15) 0.0151(13) 0.0014(15) C94 0.0416(18) 0.0396(17) 0.0489(18) -0.0038(15) 0.0260(15) 0.0026(14) C95 0.0318(16) 0.0411(17) 0.067(2) -0.0047(17) 0.0220(16) 0.0125(13) C96 0.0376(16) 0.0307(14) 0.0475(17) 0.0042(13) 0.0161(14) 0.0143(12) C97 0.0285(13) 0.0326(14) 0.0358(14) 0.0133(12) 0.0184(12) 0.0081(11) C98 0.0336(15) 0.0350(15) 0.0478(17) 0.0093(14) 0.0182(14) 0.0110(12) C99 0.0393(18) 0.0416(17) 0.0504(19) 0.0008(15) 0.0150(15) 0.0049(14) C100 0.0284(15) 0.054(2) 0.0428(17) 0.0115(16) 0.0119(13) -0.0001(14) C101 0.0351(16) 0.056(2) 0.0430(17) 0.0245(16) 0.0186(14) 0.0170(14) C102 0.0356(15) 0.0407(15) 0.0390(15) 0.0183(13) 0.0204(13) 0.0168(12) B2 0.0255(14) 0.0279(14) 0.0323(15) 0.0078(13) 0.0083(12) 0.0095(12) C103 0.0333(14) 0.0218(12) 0.0322(13) 0.0055(11) 0.0113(11) 0.0121(10) C104 0.0317(14) 0.0268(13) 0.0315(13) 0.0058(11) 0.0099(11) 0.0112(11) C105 0.0300(14) 0.0307(14) 0.0418(16) 0.0106(13) 0.0117(12) 0.0081(11) C106 0.0421(17) 0.0317(14) 0.0449(17) 0.0129(13) 0.0227(14) 0.0129(13) C107 0.0483(18) 0.0281(14) 0.0352(15) 0.0093(12) 0.0163(13) 0.0138(13) C108 0.0323(14) 0.0268(13) 0.0345(14) 0.0105(12) 0.0087(12) 0.0085(11) C109 0.0335(15) 0.0282(13) 0.0342(14) 0.0119(12) 0.0070(12) 0.0094(11) C110 0.065(2) 0.0308(15) 0.0394(16) 0.0092(13) 0.0297(16) 0.0042(14) C111 0.108(4) 0.0280(16) 0.0347(17) 0.0059(14) 0.027(2) 0.0027(19) C112 0.073(3) 0.0329(19) 0.069(3) 0.0146(19) -0.029(2) -0.0037(19) C113 0.0275(19) 0.040(2) 0.192(6) 0.036(3) -0.010(3) 0.0073(16) C114 0.0303(17) 0.0321(16) 0.123(4) 0.020(2) 0.011(2) 0.0133(14) C115 0.0310(14) 0.0238(12) 0.0317(13) 0.0051(11) 0.0090(11) 0.0078(10) C116 0.0466(18) 0.0384(16) 0.0499(18) 0.0173(15) 0.0247(15) 0.0153(14) C117 0.067(2) 0.0343(16) 0.0508(19) 0.0176(15) 0.0300(18) 0.0118(16) C118 0.064(2) 0.0284(15) 0.0385(17) 0.0129(14) 0.0098(16) 0.0066(15) C119 0.0441(18) 0.0337(15) 0.0436(17) 0.0125(14) 0.0024(14) 0.0112(14) C120 0.0388(16) 0.0330(14) 0.0368(15) 0.0100(13) 0.0099(13) 0.0141(12) C121 0.0274(14) 0.0303(13) 0.0394(15) 0.0103(12) 0.0128(12) 0.0093(11) C122 0.0399(16) 0.0383(16) 0.0389(16) 0.0108(13) 0.0155(13) 0.0173(13) C123 0.055(2) 0.0424(18) 0.0485(19) 0.0021(15) 0.0176(16) 0.0248(16) C124 0.046(2) 0.0400(17) 0.071(2) 0.0070(17) 0.0165(18) 0.0259(15) C125 0.0335(16) 0.0376(16) 0.058(2) 0.0090(15) 0.0052(15) 0.0170(13) C126 0.0311(15) 0.0321(14) 0.0445(17) 0.0069(13) 0.0051(13) 0.0110(12) N7 0.0419(14) 0.0327(12) 0.0426(14) 0.0155(11) 0.0237(12) 0.0114(11) O1 0.0586(15) 0.0502(13) 0.0571(14) 0.0304(12) 0.0417(12) 0.0313(12) C127 0.088(3) 0.0306(18) 0.147(5) 0.006(3) 0.074(4) 0.004(2) C128 0.053(2) 0.060(2) 0.059(2) 0.0324(18) 0.0386(18) 0.0295(17) C129 0.0418(16) 0.0326(14) 0.0387(15) 0.0150(13) 0.0217(13) 0.0122(12) N8 0.0370(15) 0.0571(18) 0.0553(17) 0.0147(15) 0.0163(13) 0.0161(13) O2 0.0444(16) 0.096(2) 0.081(2) 0.0473(19) 0.0141(15) 0.0045(15) C130 0.042(2) 0.068(2) 0.067(2) 0.000(2) 0.0278(19) 0.0100(18) C131 0.064(3) 0.076(3) 0.070(3) 0.031(2) 0.009(2) 0.026(2) C132 0.042(2) 0.071(3) 0.058(2) 0.024(2) 0.0161(17) 0.0158(18) N9 0.055(2) 0.096(3) 0.0467(18) -0.0067(19) 0.0144(16) 0.037(2) O3 0.0570(18) 0.091(2) 0.0594(18) 0.0025(17) 0.0221(15) 0.0249(17) C133 0.127(5) 0.149(6) 0.072(3) -0.016(4) 0.003(3) 0.104(5) C134 0.116(5) 0.080(3) 0.121(5) 0.026(3) 0.080(4) 0.047(3) C135 0.047(2) 0.125(5) 0.045(2) -0.003(3) 0.0153(19) 0.033(3) O4 0.023(2) 0.070(3) 0.085(4) -0.037(3) 0.029(3) -0.006(2) C136 0.035(3) 0.033(3) 0.044(3) 0.006(3) 0.009(3) 0.024(2) C137 0.058(5) 0.085(6) 0.059(5) 0.021(4) 0.020(4) 0.047(5) O5 0.0512(14) 0.0389(12) 0.0448(12) 0.0156(10) 0.0187(11) 0.0167(10) O6 0.110(6) 0.079(4) 0.047(3) 0.028(3) 0.011(3) 0.022(4) O7 0.102(6) 0.091(5) 0.130(7) 0.043(5) 0.052(5) 0.040(5) _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 Co1 N5 1.888(2) . ? Co1 N2 1.891(2) . ? Co1 N1 2.051(2) . ? Co1 N6 2.056(2) . ? Co1 N3 2.068(2) . ? Co1 N4 2.079(2) . ? N1 C1 1.340(4) . ? N1 C5 1.356(3) . ? N2 C10 1.350(3) . ? N2 C6 1.356(3) . ? N3 C15 1.341(4) . ? N3 C11 1.359(3) . ? C1 C2 1.377(4) . ? C1 H1 0.9300 . ? C2 C3 1.377(5) . ? C2 H2 0.9300 . ? C3 C4 1.378(4) . ? C3 H3 0.9300 . ? C4 C5 1.377(4) . ? C4 H4 0.9300 . ? C5 C6 1.477(4) . ? C6 C7 1.385(4) . ? C7 C8 1.396(4) . ? C7 H7 0.9300 . ? C8 C9 1.401(3) . ? C8 C16 1.477(3) . ? C9 C10 1.382(4) . ? C9 H9 0.9300 . ? C10 C11 1.474(3) . ? C11 C12 1.379(4) . ? C12 C13 1.386(4) . ? C12 H12 0.9300 . ? C13 C14 1.388(5) . ? C13 H13 0.9300 . ? C14 C15 1.383(5) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 C21 1.395(4) . ? C16 C17 1.398(4) . ? C17 C18 1.381(4) . ? C17 H17 0.9300 . ? C18 C19 1.406(4) . ? C18 H18 0.9300 . ? C19 C20 1.394(4) . ? C19 C22 1.484(4) . ? C20 C21 1.381(4) . ? C20 H20 0.9300 . ? C21 H21 0.9300 . ? C22 C23 1.397(4) . ? C22 C27 1.405(4) . ? C23 C24 1.389(4) . ? C23 H23 0.9300 . ? C24 C25 1.393(4) . ? C24 H24 0.9300 . ? C25 C26 1.394(4) . ? C25 C28 1.493(4) . ? C26 C27 1.377(4) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? C28 C29 1.386(4) . ? C28 C33 1.396(4) . ? C29 C30 1.389(4) . ? C29 H29 0.9300 . ? C30 C31 1.393(4) . ? C30 H30 0.9300 . ? C31 C32 1.403(4) . ? C31 C34 1.494(4) . ? C32 C33 1.384(4) . ? C32 H32 0.9300 . ? C33 H33 0.9300 . ? C34 C35 1.390(4) . ? C34 C39 1.391(4) . ? C35 C36 1.384(4) . ? C35 H35 0.9300 . ? C36 C37 1.375(5) . ? C36 H36 0.9300 . ? C37 C38 1.383(5) . ? C37 H37 0.9300 . ? C38 C39 1.399(4) . ? C38 H38 0.9300 . ? C39 H39 0.9300 . ? N4 C40 1.341(4) . ? N4 C44 1.354(3) . ? N5 C45 1.351(3) . ? N5 C49 1.352(3) . ? N6 C54 1.337(3) . ? N6 C50 1.354(3) . ? C40 C41 1.376(4) . ? C40 H40 0.9300 . ? C41 C42 1.375(5) . ? C41 H41 0.9300 . ? C42 C43 1.391(4) . ? C42 H42 0.9300 . ? C43 C44 1.383(4) . ? C43 H43 0.9300 . ? C44 C45 1.482(3) . ? C45 C46 1.384(4) . ? C46 C47 1.400(4) . ? C46 H46 0.9300 . ? C47 C48 1.406(4) . ? C47 C55 1.482(4) . ? C48 C49 1.389(4) . ? C48 H48 0.9300 . ? C49 C50 1.483(3) . ? C50 C51 1.379(4) . ? C51 C52 1.398(4) . ? C51 H51 0.9300 . ? C52 C53 1.385(4) . ? C52 H52 0.9300 . ? C53 C54 1.380(4) . ? C53 H53 0.9300 . ? C54 H54 0.9300 . ? C55 C56 1.394(4) . ? C55 C60 1.398(4) . ? C56 C57 1.382(4) . ? C56 H56 0.9300 . ? C57 C58 1.400(4) . ? C57 H57 0.9300 . ? C58 C59 1.398(4) . ? C58 C61 1.483(4) . ? C59 C60 1.380(4) . ? C59 H59 0.9300 . ? C60 H60 0.9300 . ? C61 C62 1.388(4) . ? C61 C66 1.396(4) . ? C62 C63 1.383(4) . ? C62 H62 0.9300 . ? C63 C64 1.390(4) . ? C63 H63 0.9300 . ? C64 C65 1.389(4) . ? C64 C67 1.485(4) . ? C65 C66 1.381(4) . ? C65 H65 0.9300 . ? C66 H66 0.9300 . ? C67 C72 1.392(4) . ? C67 C68 1.395(5) . ? C68 C69 1.396(4) . ? C68 H68 0.9300 . ? C69 C70 1.392(4) . ? C69 H69 0.9300 . ? C70 C71 1.393(4) . ? C70 C73 1.489(4) . ? C71 C72 1.387(4) . ? C71 H71 0.9300 . ? C72 H72 0.9300 . ? C73 C74 1.389(5) . ? C73 C78 1.396(5) . ? C74 C75 1.394(5) . ? C74 H74 0.9300 . ? C75 C76 1.376(6) . ? C75 H75 0.9300 . ? C76 C77 1.368(6) . ? C76 H76 0.9300 . ? C77 C78 1.388(5) . ? C77 H77 0.9300 . ? C78 H78 0.9300 . ? B1 C79 1.646(4) . ? B1 C97 1.646(4) . ? B1 C85 1.649(4) . ? B1 C91 1.655(4) . ? C79 C80 1.402(5) . ? C79 C84 1.417(5) . ? C80 C81 1.405(5) . ? C80 H80 0.9300 . ? C81 C82 1.389(7) . ? C81 H81 0.9300 . ? C82 C83 1.377(7) . ? C82 H82 0.9300 . ? C83 C84 1.390(5) . ? C83 H83 0.9300 . ? C84 H84 0.9300 . ? C85 C86 1.390(4) . ? C85 C90 1.399(4) . ? C86 C87 1.390(5) . ? C86 H86 0.9300 . ? C87 C88 1.391(5) . ? C87 H87 0.9300 . ? C88 C89 1.371(6) . ? C88 H88 0.9300 . ? C89 C90 1.379(5) . ? C89 H89 0.9300 . ? C90 H90 0.9300 . ? C91 C96 1.393(4) . ? C91 C92 1.409(4) . ? C92 C93 1.393(4) . ? C92 H92 0.9300 . ? C93 C94 1.365(5) . ? C93 H93 0.9300 . ? C94 C95 1.372(5) . ? C94 H94 0.9300 . ? C95 C96 1.402(5) . ? C95 H95 0.9300 . ? C96 H96 0.9300 . ? C97 C102 1.401(4) . ? C97 C98 1.404(4) . ? C98 C99 1.384(5) . ? C98 H98 0.9300 . ? C99 C100 1.385(5) . ? C99 H99 0.9300 . ? C100 C101 1.385(5) . ? C100 H100 0.9300 . ? C101 C102 1.393(4) . ? C101 H101 0.9300 . ? C102 H102 0.9300 . ? B2 C121 1.639(4) . ? B2 C103 1.643(4) . ? B2 C115 1.643(4) . ? B2 C109 1.652(4) . ? C103 C104 1.401(4) . ? C103 C108 1.413(4) . ? C104 C105 1.394(4) . ? C104 H104 0.9300 . ? C105 C106 1.390(4) . ? C105 H105 0.9300 . ? C106 C107 1.387(5) . ? C106 H106 0.9300 . ? C107 C108 1.390(4) . ? C107 H107 0.9300 . ? C108 H108 0.9300 . ? C109 C114 1.380(5) . ? C109 C110 1.403(5) . ? C110 C111 1.378(5) . ? C110 H110 0.9300 . ? C111 C112 1.379(7) . ? C111 H111 0.9300 . ? C112 C113 1.351(8) . ? C112 H112 0.9300 . ? C113 C114 1.408(6) . ? C113 H113 0.9300 . ? C114 H114 0.9300 . ? C115 C120 1.385(4) . ? C115 C116 1.412(4) . ? C116 C117 1.397(5) . ? C116 H116 0.9300 . ? C117 C118 1.376(6) . ? C117 H117 0.9300 . ? C118 C119 1.364(5) . ? C118 H118 0.9300 . ? C119 C120 1.406(4) . ? C119 H119 0.9300 . ? C120 H120 0.9300 . ? C121 C126 1.401(4) . ? C121 C122 1.403(4) . ? C122 C123 1.389(4) . ? C122 H122 0.9300 . ? C123 C124 1.378(5) . ? C123 H123 0.9300 . ? C124 C125 1.372(5) . ? C124 H124 0.9300 . ? C125 C126 1.391(4) . ? C125 H125 0.9300 . ? C126 H126 0.9300 . ? N7 C129 1.318(4) . ? N7 C127 1.439(4) . ? N7 C128 1.455(4) . ? O1 C129 1.226(4) . ? C127 H12A 0.9600 . ? C127 H12B 0.9600 . ? C127 H12C 0.9600 . ? C128 H12D 0.9600 . ? C128 H12E 0.9600 . ? C128 H12F 0.9600 . ? C129 H129 0.9300 . ? N8 C132 1.320(5) . ? N8 C130 1.442(5) . ? N8 C131 1.447(5) . ? O2 C132 1.239(5) . ? C130 H13A 0.9600 . ? C130 H13B 0.9600 . ? C130 H13C 0.9600 . ? C131 H13D 0.9600 . ? C131 H13E 0.9600 . ? C131 H13F 0.9600 . ? C132 H132 0.9300 . ? N9 C135 1.369(7) . ? N9 C133 1.405(7) . ? N9 C134 1.441(7) . ? O3 C135 1.215(6) . ? C133 H13G 0.9600 . ? C133 H13H 0.9600 . ? C133 H13I 0.9600 . ? C134 H13J 0.9600 . ? C134 H13K 0.9600 . ? C134 H13L 0.9600 . ? C135 H135 0.9300 . ? N10 C138 1.341(10) . ? N10 C137 1.465(10) . ? N10 C136 1.556(9) . ? O4 C138 1.247(9) . ? C136 H13M 0.9600 . ? C136 H13N 0.9600 . ? C136 H13O 0.9600 . ? C137 H13P 0.9600 . ? C137 H13Q 0.9600 . ? C137 H13R 0.9600 . ? C138 H138 0.9300 . ? 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 N5 Co1 N2 178.12(9) . . ? N5 Co1 N1 97.97(9) . . ? N2 Co1 N1 80.26(9) . . ? N5 Co1 N6 80.11(9) . . ? N2 Co1 N6 99.29(9) . . ? N1 Co1 N6 92.35(9) . . ? N5 Co1 N3 101.99(9) . . ? N2 Co1 N3 79.78(9) . . ? N1 Co1 N3 160.04(9) . . ? N6 Co1 N3 90.53(9) . . ? N5 Co1 N4 79.79(9) . . ? N2 Co1 N4 100.77(9) . . ? N1 Co1 N4 89.07(9) . . ? N6 Co1 N4 159.84(9) . . ? N3 Co1 N4 94.97(9) . . ? C1 N1 C5 118.5(2) . . ? C1 N1 Co1 128.05(19) . . ? C5 N1 Co1 113.45(17) . . ? C10 N2 C6 119.9(2) . . ? C10 N2 Co1 120.15(17) . . ? C6 N2 Co1 119.93(17) . . ? C15 N3 C11 118.2(2) . . ? C15 N3 Co1 128.1(2) . . ? C11 N3 Co1 113.55(17) . . ? N1 C1 C2 122.6(3) . . ? N1 C1 H1 118.7 . . ? C2 C1 H1 118.7 . . ? C3 C2 C1 118.5(3) . . ? C3 C2 H2 120.7 . . ? C1 C2 H2 120.7 . . ? C2 C3 C4 119.8(3) . . ? C2 C3 H3 120.1 . . ? C4 C3 H3 120.1 . . ? C5 C4 C3 119.0(3) . . ? C5 C4 H4 120.5 . . ? C3 C4 H4 120.5 . . ? N1 C5 C4 121.7(3) . . ? N1 C5 C6 114.0(2) . . ? C4 C5 C6 124.3(2) . . ? N2 C6 C7 121.3(2) . . ? N2 C6 C5 112.3(2) . . ? C7 C6 C5 126.3(2) . . ? C6 C7 C8 119.4(2) . . ? C6 C7 H7 120.3 . . ? C8 C7 H7 120.3 . . ? C7 C8 C9 118.5(2) . . ? C7 C8 C16 122.2(2) . . ? C9 C8 C16 119.3(2) . . ? C10 C9 C8 119.6(2) . . ? C10 C9 H9 120.2 . . ? C8 C9 H9 120.2 . . ? N2 C10 C9 121.3(2) . . ? N2 C10 C11 113.1(2) . . ? C9 C10 C11 125.6(2) . . ? N3 C11 C12 122.7(2) . . ? N3 C11 C10 113.3(2) . . ? C12 C11 C10 124.0(2) . . ? C11 C12 C13 118.6(3) . . ? C11 C12 H12 120.7 . . ? C13 C12 H12 120.7 . . ? C12 C13 C14 119.0(3) . . ? C12 C13 H13 120.5 . . ? C14 C13 H13 120.5 . . ? C15 C14 C13 119.4(3) . . ? C15 C14 H14 120.3 . . ? C13 C14 H14 120.3 . . ? N3 C15 C14 122.1(3) . . ? N3 C15 H15 119.0 . . ? C14 C15 H15 119.0 . . ? C21 C16 C17 118.5(2) . . ? C21 C16 C8 119.9(2) . . ? C17 C16 C8 121.6(2) . . ? C18 C17 C16 120.7(2) . . ? C18 C17 H17 119.7 . . ? C16 C17 H17 119.7 . . ? C17 C18 C19 120.7(2) . . ? C17 C18 H18 119.6 . . ? C19 C18 H18 119.6 . . ? C20 C19 C18 118.3(2) . . ? C20 C19 C22 120.1(2) . . ? C18 C19 C22 121.6(2) . . ? C21 C20 C19 120.9(2) . . ? C21 C20 H20 119.6 . . ? C19 C20 H20 119.6 . . ? C20 C21 C16 120.9(2) . . ? C20 C21 H21 119.6 . . ? C16 C21 H21 119.6 . . ? C23 C22 C27 117.9(2) . . ? C23 C22 C19 122.3(2) . . ? C27 C22 C19 119.7(2) . . ? C24 C23 C22 120.6(3) . . ? C24 C23 H23 119.7 . . ? C22 C23 H23 119.7 . . ? C23 C24 C25 121.2(3) . . ? C23 C24 H24 119.4 . . ? C25 C24 H24 119.4 . . ? C24 C25 C26 118.0(2) . . ? C24 C25 C28 122.6(2) . . ? C26 C25 C28 119.3(2) . . ? C27 C26 C25 121.2(3) . . ? C27 C26 H26 119.4 . . ? C25 C26 H26 119.4 . . ? C26 C27 C22 120.9(3) . . ? C26 C27 H27 119.5 . . ? C22 C27 H27 119.5 . . ? C29 C28 C33 118.1(3) . . ? C29 C28 C25 121.6(3) . . ? C33 C28 C25 120.2(2) . . ? C28 C29 C30 121.1(3) . . ? C28 C29 H29 119.4 . . ? C30 C29 H29 119.4 . . ? C29 C30 C31 120.9(3) . . ? C29 C30 H30 119.5 . . ? C31 C30 H30 119.5 . . ? C30 C31 C32 118.0(3) . . ? C30 C31 C34 122.2(3) . . ? C32 C31 C34 119.9(3) . . ? C33 C32 C31 120.7(3) . . ? C33 C32 H32 119.7 . . ? C31 C32 H32 119.7 . . ? C32 C33 C28 121.2(3) . . ? C32 C33 H33 119.4 . . ? C28 C33 H33 119.4 . . ? C35 C34 C39 118.2(3) . . ? C35 C34 C31 121.6(3) . . ? C39 C34 C31 120.2(3) . . ? C36 C35 C34 120.9(3) . . ? C36 C35 H35 119.5 . . ? C34 C35 H35 119.5 . . ? C37 C36 C35 120.4(3) . . ? C37 C36 H36 119.8 . . ? C35 C36 H36 119.8 . . ? C36 C37 C38 119.9(3) . . ? C36 C37 H37 120.0 . . ? C38 C37 H37 120.0 . . ? C37 C38 C39 119.6(3) . . ? C37 C38 H38 120.2 . . ? C39 C38 H38 120.2 . . ? C34 C39 C38 120.8(3) . . ? C34 C39 H39 119.6 . . ? C38 C39 H39 119.6 . . ? C40 N4 C44 118.4(2) . . ? C40 N4 Co1 128.3(2) . . ? C44 N4 Co1 113.19(17) . . ? C45 N5 C49 119.6(2) . . ? C45 N5 Co1 120.56(17) . . ? C49 N5 Co1 119.75(17) . . ? C54 N6 C50 117.9(2) . . ? C54 N6 Co1 128.05(18) . . ? C50 N6 Co1 114.03(17) . . ? N4 C40 C41 122.3(3) . . ? N4 C40 H40 118.8 . . ? C41 C40 H40 118.8 . . ? C42 C41 C40 119.3(3) . . ? C42 C41 H41 120.4 . . ? C40 C41 H41 120.4 . . ? C41 C42 C43 119.4(3) . . ? C41 C42 H42 120.3 . . ? C43 C42 H42 120.3 . . ? C44 C43 C42 118.3(3) . . ? C44 C43 H43 120.8 . . ? C42 C43 H43 120.8 . . ? N4 C44 C43 122.2(2) . . ? N4 C44 C45 113.8(2) . . ? C43 C44 C45 123.9(2) . . ? N5 C45 C46 121.8(2) . . ? N5 C45 C44 112.7(2) . . ? C46 C45 C44 125.4(2) . . ? C45 C46 C47 119.6(2) . . ? C45 C46 H46 120.2 . . ? C47 C46 H46 120.2 . . ? C46 C47 C48 118.0(2) . . ? C46 C47 C55 121.0(2) . . ? C48 C47 C55 121.0(2) . . ? C49 C48 C47 119.6(2) . . ? C49 C48 H48 120.2 . . ? C47 C48 H48 120.2 . . ? N5 C49 C48 121.4(2) . . ? N5 C49 C50 113.2(2) . . ? C48 C49 C50 125.4(2) . . ? N6 C50 C51 122.6(2) . . ? N6 C50 C49 112.9(2) . . ? C51 C50 C49 124.5(2) . . ? C50 C51 C52 118.5(3) . . ? C50 C51 H51 120.8 . . ? C52 C51 H51 120.8 . . ? C53 C52 C51 119.1(3) . . ? C53 C52 H52 120.4 . . ? C51 C52 H52 120.4 . . ? C54 C53 C52 118.5(3) . . ? C54 C53 H53 120.8 . . ? C52 C53 H53 120.8 . . ? N6 C54 C53 123.4(2) . . ? N6 C54 H54 118.3 . . ? C53 C54 H54 118.3 . . ? C56 C55 C60 118.0(2) . . ? C56 C55 C47 121.2(2) . . ? C60 C55 C47 120.8(2) . . ? C57 C56 C55 120.8(3) . . ? C57 C56 H56 119.6 . . ? C55 C56 H56 119.6 . . ? C56 C57 C58 121.5(3) . . ? C56 C57 H57 119.2 . . ? C58 C57 H57 119.2 . . ? C59 C58 C57 117.1(2) . . ? C59 C58 C61 121.1(2) . . ? C57 C58 C61 121.8(2) . . ? C60 C59 C58 121.6(2) . . ? C60 C59 H59 119.2 . . ? C58 C59 H59 119.2 . . ? C59 C60 C55 120.9(2) . . ? C59 C60 H60 119.6 . . ? C55 C60 H60 119.6 . . ? C62 C61 C66 117.4(3) . . ? C62 C61 C58 121.7(2) . . ? C66 C61 C58 120.9(2) . . ? C63 C62 C61 121.5(3) . . ? C63 C62 H62 119.2 . . ? C61 C62 H62 119.2 . . ? C62 C63 C64 121.1(3) . . ? C62 C63 H63 119.4 . . ? C64 C63 H63 119.4 . . ? C65 C64 C63 117.4(3) . . ? C65 C64 C67 119.8(3) . . ? C63 C64 C67 122.8(3) . . ? C66 C65 C64 121.7(3) . . ? C66 C65 H65 119.2 . . ? C64 C65 H65 119.2 . . ? C65 C66 C61 120.9(3) . . ? C65 C66 H66 119.6 . . ? C61 C66 H66 119.6 . . ? C72 C67 C68 118.1(3) . . ? C72 C67 C64 120.2(3) . . ? C68 C67 C64 121.7(3) . . ? C67 C68 C69 120.9(3) . . ? C67 C68 H68 119.5 . . ? C69 C68 H68 119.5 . . ? C70 C69 C68 120.6(3) . . ? C70 C69 H69 119.7 . . ? C68 C69 H69 119.7 . . ? C69 C70 C71 118.3(3) . . ? C69 C70 C73 120.6(3) . . ? C71 C70 C73 121.1(3) . . ? C72 C71 C70 121.1(3) . . ? C72 C71 H71 119.4 . . ? C70 C71 H71 119.4 . . ? C71 C72 C67 120.9(3) . . ? C71 C72 H72 119.6 . . ? C67 C72 H72 119.6 . . ? C74 C73 C78 118.7(3) . . ? C74 C73 C70 120.5(3) . . ? C78 C73 C70 120.8(3) . . ? C73 C74 C75 120.5(4) . . ? C73 C74 H74 119.8 . . ? C75 C74 H74 119.8 . . ? C76 C75 C74 120.0(4) . . ? C76 C75 H75 120.0 . . ? C74 C75 H75 120.0 . . ? C77 C76 C75 120.1(3) . . ? C77 C76 H76 120.0 . . ? C75 C76 H76 120.0 . . ? C76 C77 C78 120.8(4) . . ? C76 C77 H77 119.6 . . ? C78 C77 H77 119.6 . . ? C77 C78 C73 120.0(4) . . ? C77 C78 H78 120.0 . . ? C73 C78 H78 120.0 . . ? C79 B1 C97 113.4(2) . . ? C79 B1 C85 105.8(2) . . ? C97 B1 C85 108.7(2) . . ? C79 B1 C91 111.1(2) . . ? C97 B1 C91 105.7(2) . . ? C85 B1 C91 112.3(2) . . ? C80 C79 C84 115.2(3) . . ? C80 C79 B1 124.6(3) . . ? C84 C79 B1 120.1(3) . . ? C79 C80 C81 122.0(4) . . ? C79 C80 H80 119.0 . . ? C81 C80 H80 119.0 . . ? C82 C81 C80 120.7(4) . . ? C82 C81 H81 119.7 . . ? C80 C81 H81 119.7 . . ? C83 C82 C81 118.8(3) . . ? C83 C82 H82 120.6 . . ? C81 C82 H82 120.6 . . ? C82 C83 C84 120.5(4) . . ? C82 C83 H83 119.8 . . ? C84 C83 H83 119.8 . . ? C83 C84 C79 122.8(4) . . ? C83 C84 H84 118.6 . . ? C79 C84 H84 118.6 . . ? C86 C85 C90 114.5(3) . . ? C86 C85 B1 119.8(2) . . ? C90 C85 B1 125.7(3) . . ? C87 C86 C85 123.4(3) . . ? C87 C86 H86 118.3 . . ? C85 C86 H86 118.3 . . ? C86 C87 C88 119.9(3) . . ? C86 C87 H87 120.0 . . ? C88 C87 H87 120.0 . . ? C89 C88 C87 118.0(3) . . ? C89 C88 H88 121.0 . . ? C87 C88 H88 121.0 . . ? C88 C89 C90 121.1(3) . . ? C88 C89 H89 119.4 . . ? C90 C89 H89 119.4 . . ? C89 C90 C85 123.0(3) . . ? C89 C90 H90 118.5 . . ? C85 C90 H90 118.5 . . ? C96 C91 C92 113.3(3) . . ? C96 C91 B1 126.5(3) . . ? C92 C91 B1 120.1(3) . . ? C93 C92 C91 124.5(3) . . ? C93 C92 H92 117.7 . . ? C91 C92 H92 117.7 . . ? C94 C93 C92 119.6(3) . . ? C94 C93 H93 120.2 . . ? C92 C93 H93 120.2 . . ? C93 C94 C95 118.7(3) . . ? C93 C94 H94 120.7 . . ? C95 C94 H94 120.7 . . ? C94 C95 C96 121.3(3) . . ? C94 C95 H95 119.4 . . ? C96 C95 H95 119.4 . . ? C91 C96 C95 122.6(3) . . ? C91 C96 H96 118.7 . . ? C95 C96 H96 118.7 . . ? C102 C97 C98 114.9(3) . . ? C102 C97 B1 123.4(3) . . ? C98 C97 B1 121.6(3) . . ? C99 C98 C97 122.8(3) . . ? C99 C98 H98 118.6 . . ? C97 C98 H98 118.6 . . ? C98 C99 C100 120.7(3) . . ? C98 C99 H99 119.6 . . ? C100 C99 H99 119.6 . . ? C99 C100 C101 118.5(3) . . ? C99 C100 H100 120.8 . . ? C101 C100 H100 120.8 . . ? C100 C101 C102 120.1(3) . . ? C100 C101 H101 119.9 . . ? C102 C101 H101 119.9 . . ? C101 C102 C97 123.0(3) . . ? C101 C102 H102 118.5 . . ? C97 C102 H102 118.5 . . ? C121 B2 C103 104.0(2) . . ? C121 B2 C115 111.3(2) . . ? C103 B2 C115 115.2(2) . . ? C121 B2 C109 113.1(2) . . ? C103 B2 C109 110.4(2) . . ? C115 B2 C109 103.3(2) . . ? C104 C103 C108 114.1(3) . . ? C104 C103 B2 125.0(3) . . ? C108 C103 B2 120.7(2) . . ? C105 C104 C103 123.5(3) . . ? C105 C104 H104 118.2 . . ? C103 C104 H104 118.3 . . ? C106 C105 C104 120.2(3) . . ? C106 C105 H105 119.9 . . ? C104 C105 H105 119.9 . . ? C107 C106 C105 118.6(3) . . ? C107 C106 H106 120.7 . . ? C105 C106 H106 120.7 . . ? C106 C107 C108 120.1(3) . . ? C106 C107 H107 119.9 . . ? C108 C107 H107 119.9 . . ? C107 C108 C103 123.5(3) . . ? C107 C108 H108 118.3 . . ? C103 C108 H108 118.3 . . ? C114 C109 C110 115.7(3) . . ? C114 C109 B2 124.2(3) . . ? C110 C109 B2 119.8(3) . . ? C111 C110 C109 122.8(4) . . ? C111 C110 H110 118.6 . . ? C109 C110 H110 118.6 . . ? C110 C111 C112 120.2(4) . . ? C110 C111 H111 119.9 . . ? C112 C111 H111 119.9 . . ? C113 C112 C111 118.4(4) . . ? C113 C112 H112 120.8 . . ? C111 C112 H112 120.8 . . ? C112 C113 C114 121.9(5) . . ? C112 C113 H113 119.1 . . ? C114 C113 H113 119.1 . . ? C109 C114 C113 121.0(4) . . ? C109 C114 H114 119.5 . . ? C113 C114 H114 119.5 . . ? C120 C115 C116 114.0(3) . . ? C120 C115 B2 125.8(3) . . ? C116 C115 B2 119.9(3) . . ? C117 C116 C115 122.8(3) . . ? C117 C116 H116 118.6 . . ? C115 C116 H116 118.6 . . ? C118 C117 C116 120.4(3) . . ? C118 C117 H117 119.8 . . ? C116 C117 H117 119.8 . . ? C119 C118 C117 119.0(3) . . ? C119 C118 H118 120.5 . . ? C117 C118 H118 120.5 . . ? C118 C119 C120 120.0(3) . . ? C118 C119 H119 120.0 . . ? C120 C119 H119 120.0 . . ? C115 C120 C119 123.8(3) . . ? C115 C120 H120 118.1 . . ? C119 C120 H120 118.1 . . ? C126 C121 C122 115.1(3) . . ? C126 C121 B2 122.4(3) . . ? C122 C121 B2 122.1(3) . . ? C123 C122 C121 122.2(3) . . ? C123 C122 H122 118.9 . . ? C121 C122 H122 118.9 . . ? C124 C123 C122 120.7(3) . . ? C124 C123 H123 119.7 . . ? C122 C123 H123 119.7 . . ? C125 C124 C123 119.1(3) . . ? C125 C124 H124 120.5 . . ? C123 C124 H124 120.5 . . ? C124 C125 C126 120.1(3) . . ? C124 C125 H125 120.0 . . ? C126 C125 H125 120.0 . . ? C125 C126 C121 122.9(3) . . ? C125 C126 H126 118.6 . . ? C121 C126 H126 118.6 . . ? C129 N7 C127 120.9(3) . . ? C129 N7 C128 121.0(3) . . ? C127 N7 C128 118.0(3) . . ? N7 C127 H12A 109.5 . . ? N7 C127 H12B 109.5 . . ? H12A C127 H12B 109.5 . . ? N7 C127 H12C 109.5 . . ? H12A C127 H12C 109.5 . . ? H12B C127 H12C 109.5 . . ? N7 C128 H12D 109.5 . . ? N7 C128 H12E 109.5 . . ? H12D C128 H12E 109.5 . . ? N7 C128 H12F 109.5 . . ? H12D C128 H12F 109.5 . . ? H12E C128 H12F 109.5 . . ? O1 C129 N7 126.9(3) . . ? O1 C129 H129 116.6 . . ? N7 C129 H129 116.6 . . ? C132 N8 C130 120.7(4) . . ? C132 N8 C131 121.4(4) . . ? C130 N8 C131 117.9(3) . . ? N8 C130 H13A 109.5 . . ? N8 C130 H13B 109.5 . . ? H13A C130 H13B 109.5 . . ? N8 C130 H13C 109.5 . . ? H13A C130 H13C 109.5 . . ? H13B C130 H13C 109.5 . . ? N8 C131 H13D 109.5 . . ? N8 C131 H13E 109.5 . . ? H13D C131 H13E 109.5 . . ? N8 C131 H13F 109.5 . . ? H13D C131 H13F 109.5 . . ? H13E C131 H13F 109.5 . . ? O2 C132 N8 125.2(4) . . ? O2 C132 H132 117.4 . . ? N8 C132 H132 117.4 . . ? C135 N9 C133 120.8(5) . . ? C135 N9 C134 119.2(4) . . ? C133 N9 C134 120.0(6) . . ? N9 C133 H13G 109.5 . . ? N9 C133 H13H 109.5 . . ? H13G C133 H13H 109.5 . . ? N9 C133 H13I 109.5 . . ? H13G C133 H13I 109.5 . . ? H13H C133 H13I 109.5 . . ? N9 C134 H13J 109.5 . . ? N9 C134 H13K 109.5 . . ? H13J C134 H13K 109.5 . . ? N9 C134 H13L 109.5 . . ? H13J C134 H13L 109.5 . . ? H13K C134 H13L 109.5 . . ? O3 C135 N9 125.7(4) . . ? O3 C135 H135 117.1 . . ? N9 C135 H135 117.1 . . ? C138 N10 C137 125.4(7) . . ? C138 N10 C136 121.6(6) . . ? C137 N10 C136 112.1(6) . . ? N10 C136 H13M 109.5 . . ? N10 C136 H13N 109.5 . . ? H13M C136 H13N 109.5 . . ? N10 C136 H13O 109.5 . . ? H13M C136 H13O 109.5 . . ? H13N C136 H13O 109.5 . . ? N10 C137 H13P 109.5 . . ? N10 C137 H13Q 109.5 . . ? H13P C137 H13Q 109.5 . . ? N10 C137 H13R 109.5 . . ? H13P C137 H13R 109.5 . . ? H13Q C137 H13R 109.5 . . ? O4 C138 N10 130.3(8) . . ? O4 C138 H138 114.8 . . ? N10 C138 H138 114.8 . . ? 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 N1 Co1 N2 C10 179.1(2) . . . . ? N6 Co1 N2 C10 88.34(19) . . . . ? N3 Co1 N2 C10 -0.52(18) . . . . ? N4 Co1 N2 C10 -93.69(19) . . . . ? N1 Co1 N2 C6 -1.45(19) . . . . ? N6 Co1 N2 C6 -92.26(19) . . . . ? N3 Co1 N2 C6 178.9(2) . . . . ? N4 Co1 N2 C6 85.7(2) . . . . ? C5 N1 C1 C2 -0.3(4) . . . . ? Co1 N1 C1 C2 -178.5(2) . . . . ? N1 C1 C2 C3 -0.4(5) . . . . ? C1 C2 C3 C4 0.8(5) . . . . ? C2 C3 C4 C5 -0.3(5) . . . . ? C1 N1 C5 C4 0.8(4) . . . . ? Co1 N1 C5 C4 179.2(2) . . . . ? C1 N1 C5 C6 -178.7(2) . . . . ? Co1 N1 C5 C6 -0.3(3) . . . . ? C3 C4 C5 N1 -0.5(5) . . . . ? C3 C4 C5 C6 178.9(3) . . . . ? C10 N2 C6 C7 1.0(4) . . . . ? Co1 N2 C6 C7 -178.43(19) . . . . ? C10 N2 C6 C5 -178.9(2) . . . . ? Co1 N2 C6 C5 1.7(3) . . . . ? N1 C5 C6 N2 -0.8(3) . . . . ? C4 C5 C6 N2 179.7(3) . . . . ? N1 C5 C6 C7 179.3(2) . . . . ? C4 C5 C6 C7 -0.2(4) . . . . ? N2 C6 C7 C8 0.2(4) . . . . ? C5 C6 C7 C8 -179.9(2) . . . . ? C6 C7 C8 C9 -1.4(4) . . . . ? C6 C7 C8 C16 178.0(2) . . . . ? C7 C8 C9 C10 1.3(4) . . . . ? C16 C8 C9 C10 -178.0(2) . . . . ? C6 N2 C10 C9 -1.0(4) . . . . ? Co1 N2 C10 C9 178.40(18) . . . . ? C6 N2 C10 C11 179.6(2) . . . . ? Co1 N2 C10 C11 -1.0(3) . . . . ? C8 C9 C10 N2 -0.2(4) . . . . ? C8 C9 C10 C11 179.2(2) . . . . ? C15 N3 C11 C12 -0.4(4) . . . . ? Co1 N3 C11 C12 176.1(2) . . . . ? C15 N3 C11 C10 -179.6(2) . . . . ? Co1 N3 C11 C10 -3.1(3) . . . . ? N2 C10 C11 N3 2.7(3) . . . . ? C9 C10 C11 N3 -176.6(2) . . . . ? N2 C10 C11 C12 -176.5(2) . . . . ? C9 C10 C11 C12 4.1(4) . . . . ? N3 C11 C12 C13 -0.2(4) . . . . ? C10 C11 C12 C13 178.9(2) . . . . ? C11 C12 C13 C14 0.4(4) . . . . ? C12 C13 C14 C15 -0.1(4) . . . . ? C11 N3 C15 C14 0.8(4) . . . . ? Co1 N3 C15 C14 -175.2(2) . . . . ? C13 C14 C15 N3 -0.5(5) . . . . ? C7 C8 C16 C21 142.7(3) . . . . ? C9 C8 C16 C21 -37.9(4) . . . . ? C7 C8 C16 C17 -39.9(4) . . . . ? C9 C8 C16 C17 139.4(3) . . . . ? C21 C16 C17 C18 2.8(4) . . . . ? C8 C16 C17 C18 -174.6(2) . . . . ? C16 C17 C18 C19 -1.6(4) . . . . ? C17 C18 C19 C20 -0.8(4) . . . . ? C17 C18 C19 C22 177.1(3) . . . . ? C18 C19 C20 C21 2.0(4) . . . . ? C22 C19 C20 C21 -175.9(3) . . . . ? C19 C20 C21 C16 -0.8(4) . . . . ? C17 C16 C21 C20 -1.6(4) . . . . ? C8 C16 C21 C20 175.8(2) . . . . ? C20 C19 C22 C23 142.4(3) . . . . ? C18 C19 C22 C23 -35.5(4) . . . . ? C20 C19 C22 C27 -35.5(4) . . . . ? C18 C19 C22 C27 146.6(3) . . . . ? C27 C22 C23 C24 3.0(4) . . . . ? C19 C22 C23 C24 -174.9(3) . . . . ? C22 C23 C24 C25 -2.2(4) . . . . ? C23 C24 C25 C26 -0.8(4) . . . . ? C23 C24 C25 C28 175.1(3) . . . . ? C24 C25 C26 C27 2.9(4) . . . . ? C28 C25 C26 C27 -173.1(3) . . . . ? C25 C26 C27 C22 -2.1(4) . . . . ? C23 C22 C27 C26 -0.9(4) . . . . ? C19 C22 C27 C26 177.1(3) . . . . ? C24 C25 C28 C29 -35.9(4) . . . . ? C26 C25 C28 C29 139.9(3) . . . . ? C24 C25 C28 C33 148.1(3) . . . . ? C26 C25 C28 C33 -36.0(4) . . . . ? C33 C28 C29 C30 1.3(4) . . . . ? C25 C28 C29 C30 -174.8(3) . . . . ? C28 C29 C30 C31 0.5(5) . . . . ? C29 C30 C31 C32 -1.7(4) . . . . ? C29 C30 C31 C34 177.8(3) . . . . ? C30 C31 C32 C33 1.3(4) . . . . ? C34 C31 C32 C33 -178.3(3) . . . . ? C31 C32 C33 C28 0.5(4) . . . . ? C29 C28 C33 C32 -1.7(4) . . . . ? C25 C28 C33 C32 174.3(3) . . . . ? C30 C31 C34 C35 37.4(4) . . . . ? C32 C31 C34 C35 -143.1(3) . . . . ? C30 C31 C34 C39 -144.0(3) . . . . ? C32 C31 C34 C39 35.5(4) . . . . ? C39 C34 C35 C36 -1.2(4) . . . . ? C31 C34 C35 C36 177.4(3) . . . . ? C34 C35 C36 C37 0.7(5) . . . . ? C35 C36 C37 C38 0.3(5) . . . . ? C36 C37 C38 C39 -0.8(5) . . . . ? C35 C34 C39 C38 0.6(5) . . . . ? C31 C34 C39 C38 -178.0(3) . . . . ? C37 C38 C39 C34 0.4(5) . . . . ? N1 Co1 N5 C45 87.9(2) . . . . ? N6 Co1 N5 C45 178.9(2) . . . . ? N3 Co1 N5 C45 -92.6(2) . . . . ? N4 Co1 N5 C45 0.32(19) . . . . ? N1 Co1 N5 C49 -88.44(19) . . . . ? N6 Co1 N5 C49 2.58(19) . . . . ? N3 Co1 N5 C49 91.00(19) . . . . ? N4 Co1 N5 C49 -176.0(2) . . . . ? C44 N4 C40 C41 -0.8(4) . . . . ? Co1 N4 C40 C41 -176.7(2) . . . . ? N4 C40 C41 C42 -0.7(5) . . . . ? C40 C41 C42 C43 1.3(5) . . . . ? C41 C42 C43 C44 -0.4(5) . . . . ? C40 N4 C44 C43 1.7(4) . . . . ? Co1 N4 C44 C43 178.3(2) . . . . ? C40 N4 C44 C45 -175.8(2) . . . . ? Co1 N4 C44 C45 0.7(3) . . . . ? C42 C43 C44 N4 -1.1(4) . . . . ? C42 C43 C44 C45 176.2(3) . . . . ? C49 N5 C45 C46 -0.7(4) . . . . ? Co1 N5 C45 C46 -177.03(19) . . . . ? C49 N5 C45 C44 176.3(2) . . . . ? Co1 N5 C45 C44 0.0(3) . . . . ? N4 C44 C45 N5 -0.4(3) . . . . ? C43 C44 C45 N5 -178.0(2) . . . . ? N4 C44 C45 C46 176.4(2) . . . . ? C43 C44 C45 C46 -1.1(4) . . . . ? N5 C45 C46 C47 1.3(4) . . . . ? C44 C45 C46 C47 -175.3(2) . . . . ? C45 C46 C47 C48 -1.0(4) . . . . ? C45 C46 C47 C55 179.0(2) . . . . ? C46 C47 C48 C49 0.1(4) . . . . ? C55 C47 C48 C49 -179.9(2) . . . . ? C45 N5 C49 C48 -0.2(4) . . . . ? Co1 N5 C49 C48 176.17(19) . . . . ? C45 N5 C49 C50 -178.5(2) . . . . ? Co1 N5 C49 C50 -2.1(3) . . . . ? C47 C48 C49 N5 0.5(4) . . . . ? C47 C48 C49 C50 178.6(2) . . . . ? C54 N6 C50 C51 0.8(4) . . . . ? Co1 N6 C50 C51 -177.6(2) . . . . ? C54 N6 C50 C49 -179.5(2) . . . . ? Co1 N6 C50 C49 2.1(3) . . . . ? N5 C49 C50 N6 -0.2(3) . . . . ? C48 C49 C50 N6 -178.4(2) . . . . ? N5 C49 C50 C51 179.5(2) . . . . ? C48 C49 C50 C51 1.3(4) . . . . ? N6 C50 C51 C52 -1.4(4) . . . . ? C49 C50 C51 C52 178.9(3) . . . . ? C50 C51 C52 C53 0.8(4) . . . . ? C51 C52 C53 C54 0.3(4) . . . . ? C50 N6 C54 C53 0.4(4) . . . . ? Co1 N6 C54 C53 178.6(2) . . . . ? C52 C53 C54 N6 -1.0(4) . . . . ? C46 C47 C55 C56 -18.7(4) . . . . ? C48 C47 C55 C56 161.3(3) . . . . ? C46 C47 C55 C60 160.6(3) . . . . ? C48 C47 C55 C60 -19.4(4) . . . . ? C60 C55 C56 C57 -2.4(4) . . . . ? C47 C55 C56 C57 176.9(3) . . . . ? C55 C56 C57 C58 -0.7(5) . . . . ? C56 C57 C58 C59 3.8(4) . . . . ? C56 C57 C58 C61 -174.6(3) . . . . ? C57 C58 C59 C60 -4.0(4) . . . . ? C61 C58 C59 C60 174.5(3) . . . . ? C58 C59 C60 C55 1.0(4) . . . . ? C56 C55 C60 C59 2.2(4) . . . . ? C47 C55 C60 C59 -177.1(3) . . . . ? C59 C58 C61 C62 -151.1(3) . . . . ? C57 C58 C61 C62 27.2(4) . . . . ? C59 C58 C61 C66 25.4(4) . . . . ? C57 C58 C61 C66 -156.2(3) . . . . ? C66 C61 C62 C63 -0.6(5) . . . . ? C58 C61 C62 C63 176.1(3) . . . . ? C61 C62 C63 C64 0.9(5) . . . . ? C62 C63 C64 C65 -0.1(5) . . . . ? C62 C63 C64 C67 -179.7(3) . . . . ? C63 C64 C65 C66 -1.1(5) . . . . ? C67 C64 C65 C66 178.6(3) . . . . ? C64 C65 C66 C61 1.5(5) . . . . ? C62 C61 C66 C65 -0.6(5) . . . . ? C58 C61 C66 C65 -177.3(3) . . . . ? C65 C64 C67 C72 48.4(4) . . . . ? C63 C64 C67 C72 -132.0(3) . . . . ? C65 C64 C67 C68 -129.9(4) . . . . ? C63 C64 C67 C68 49.7(5) . . . . ? C72 C67 C68 C69 -2.0(6) . . . . ? C64 C67 C68 C69 176.3(3) . . . . ? C67 C68 C69 C70 0.3(6) . . . . ? C68 C69 C70 C71 1.5(6) . . . . ? C68 C69 C70 C73 -175.8(4) . . . . ? C69 C70 C71 C72 -1.7(5) . . . . ? C73 C70 C71 C72 175.7(3) . . . . ? C70 C71 C72 C67 0.0(5) . . . . ? C68 C67 C72 C71 1.9(5) . . . . ? C64 C67 C72 C71 -176.5(3) . . . . ? C69 C70 C73 C74 40.1(5) . . . . ? C71 C70 C73 C74 -137.1(3) . . . . ? C69 C70 C73 C78 -141.0(4) . . . . ? C71 C70 C73 C78 41.7(5) . . . . ? C78 C73 C74 C75 1.2(5) . . . . ? C70 C73 C74 C75 -180.0(3) . . . . ? C73 C74 C75 C76 -0.1(5) . . . . ? C74 C75 C76 C77 -0.2(5) . . . . ? C75 C76 C77 C78 -0.6(5) . . . . ? C76 C77 C78 C73 1.7(5) . . . . ? C74 C73 C78 C77 -2.0(5) . . . . ? C70 C73 C78 C77 179.2(3) . . . . ? C97 B1 C79 C80 -8.9(4) . . . . ? C85 B1 C79 C80 110.1(3) . . . . ? C91 B1 C79 C80 -127.8(3) . . . . ? C97 B1 C79 C84 173.4(3) . . . . ? C85 B1 C79 C84 -67.6(3) . . . . ? C91 B1 C79 C84 54.5(4) . . . . ? C84 C79 C80 C81 1.1(5) . . . . ? B1 C79 C80 C81 -176.6(3) . . . . ? C79 C80 C81 C82 -2.5(6) . . . . ? C80 C81 C82 C83 2.4(6) . . . . ? C81 C82 C83 C84 -1.1(7) . . . . ? C82 C83 C84 C79 -0.2(7) . . . . ? C80 C79 C84 C83 0.2(5) . . . . ? B1 C79 C84 C83 178.0(4) . . . . ? C79 B1 C85 C86 -49.1(3) . . . . ? C97 B1 C85 C86 73.0(3) . . . . ? C91 B1 C85 C86 -170.3(3) . . . . ? C79 B1 C85 C90 132.2(3) . . . . ? C97 B1 C85 C90 -105.8(3) . . . . ? C91 B1 C85 C90 10.9(4) . . . . ? C90 C85 C86 C87 0.5(5) . . . . ? B1 C85 C86 C87 -178.4(3) . . . . ? C85 C86 C87 C88 -0.2(5) . . . . ? C86 C87 C88 C89 0.8(5) . . . . ? C87 C88 C89 C90 -1.7(6) . . . . ? C88 C89 C90 C85 2.2(6) . . . . ? C86 C85 C90 C89 -1.5(5) . . . . ? B1 C85 C90 C89 177.3(3) . . . . ? C79 B1 C91 C96 -1.8(4) . . . . ? C97 B1 C91 C96 -125.1(3) . . . . ? C85 B1 C91 C96 116.4(3) . . . . ? C79 B1 C91 C92 176.8(3) . . . . ? C97 B1 C91 C92 53.4(3) . . . . ? C85 B1 C91 C92 -65.0(4) . . . . ? C96 C91 C92 C93 -2.2(5) . . . . ? B1 C91 C92 C93 179.1(3) . . . . ? C91 C92 C93 C94 1.3(5) . . . . ? C92 C93 C94 C95 0.1(5) . . . . ? C93 C94 C95 C96 -0.3(5) . . . . ? C92 C91 C96 C95 1.9(4) . . . . ? B1 C91 C96 C95 -179.4(3) . . . . ? C94 C95 C96 C91 -0.8(5) . . . . ? C79 B1 C97 C102 132.8(3) . . . . ? C85 B1 C97 C102 15.5(4) . . . . ? C91 B1 C97 C102 -105.3(3) . . . . ? C79 B1 C97 C98 -51.5(4) . . . . ? C85 B1 C97 C98 -168.9(3) . . . . ? C91 B1 C97 C98 70.4(3) . . . . ? C102 C97 C98 C99 0.3(4) . . . . ? B1 C97 C98 C99 -175.7(3) . . . . ? C97 C98 C99 C100 0.6(5) . . . . ? C98 C99 C100 C101 -1.0(5) . . . . ? C99 C100 C101 C102 0.5(5) . . . . ? C100 C101 C102 C97 0.4(5) . . . . ? C98 C97 C102 C101 -0.8(4) . . . . ? B1 C97 C102 C101 175.1(3) . . . . ? C121 B2 C103 C104 -91.5(3) . . . . ? C115 B2 C103 C104 30.6(4) . . . . ? C109 B2 C103 C104 147.0(3) . . . . ? C121 B2 C103 C108 83.1(3) . . . . ? C115 B2 C103 C108 -154.9(2) . . . . ? C109 B2 C103 C108 -38.4(3) . . . . ? C108 C103 C104 C105 1.6(4) . . . . ? B2 C103 C104 C105 176.5(3) . . . . ? C103 C104 C105 C106 -1.7(4) . . . . ? C104 C105 C106 C107 0.1(4) . . . . ? C105 C106 C107 C108 1.5(4) . . . . ? C106 C107 C108 C103 -1.6(4) . . . . ? C104 C103 C108 C107 0.0(4) . . . . ? B2 C103 C108 C107 -175.1(3) . . . . ? C121 B2 C109 C114 29.1(4) . . . . ? C103 B2 C109 C114 145.1(3) . . . . ? C115 B2 C109 C114 -91.3(4) . . . . ? C121 B2 C109 C110 -158.1(3) . . . . ? C103 B2 C109 C110 -42.1(3) . . . . ? C115 B2 C109 C110 81.5(3) . . . . ? C114 C109 C110 C111 -1.1(5) . . . . ? B2 C109 C110 C111 -174.5(3) . . . . ? C109 C110 C111 C112 -0.6(6) . . . . ? C110 C111 C112 C113 1.6(7) . . . . ? C111 C112 C113 C114 -0.9(8) . . . . ? C110 C109 C114 C113 1.8(6) . . . . ? B2 C109 C114 C113 174.9(4) . . . . ? C112 C113 C114 C109 -0.9(8) . . . . ? C121 B2 C115 C120 138.6(3) . . . . ? C103 B2 C115 C120 20.6(4) . . . . ? C109 B2 C115 C120 -99.8(3) . . . . ? C121 B2 C115 C116 -47.8(3) . . . . ? C103 B2 C115 C116 -165.8(3) . . . . ? C109 B2 C115 C116 73.8(3) . . . . ? C120 C115 C116 C117 -0.3(4) . . . . ? B2 C115 C116 C117 -174.6(3) . . . . ? C115 C116 C117 C118 -0.2(5) . . . . ? C116 C117 C118 C119 0.0(5) . . . . ? C117 C118 C119 C120 0.6(5) . . . . ? C116 C115 C120 C119 0.9(4) . . . . ? B2 C115 C120 C119 174.9(3) . . . . ? C118 C119 C120 C115 -1.2(5) . . . . ? C103 B2 C121 C126 -75.5(3) . . . . ? C115 B2 C121 C126 159.9(3) . . . . ? C109 B2 C121 C126 44.3(4) . . . . ? C103 B2 C121 C122 97.4(3) . . . . ? C115 B2 C121 C122 -27.2(4) . . . . ? C109 B2 C121 C122 -142.9(3) . . . . ? C126 C121 C122 C123 -0.3(5) . . . . ? B2 C121 C122 C123 -173.7(3) . . . . ? C121 C122 C123 C124 0.1(6) . . . . ? C122 C123 C124 C125 -0.4(6) . . . . ? C123 C124 C125 C126 0.8(6) . . . . ? C124 C125 C126 C121 -1.1(6) . . . . ? C122 C121 C126 C125 0.8(5) . . . . ? B2 C121 C126 C125 174.1(3) . . . . ? C127 N7 C129 O1 -0.6(6) . . . . ? C128 N7 C129 O1 -176.5(3) . . . . ? C130 N8 C132 O2 179.7(4) . . . . ? C131 N8 C132 O2 -3.5(7) . . . . ? C133 N9 C135 O3 177.7(4) . . . . ? C134 N9 C135 O3 -4.3(7) . . . . ? C137 N10 C138 O4 -169.2(8) . . . . ? C136 N10 C138 O4 -0.7(13) . . . . ? _refine_diff_density_max 2.602 _refine_diff_density_min -0.474 _refine_diff_density_rms 0.098 _shelxl_version_number 2013-2 _database_code_depnum_ccdc_archive 'CCDC 864915' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_User-defined #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C67 H50 B2 Co F8 N6 O' _chemical_formula_moiety 'C67 H50 B2 Co F8 N6 O' _chemical_formula_weight 1187.71 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 21.7180(9) _cell_length_b 11.5541(5) _cell_length_c 22.0227(9) _cell_angle_alpha 90.0000 _cell_angle_beta 102.5790(11) _cell_angle_gamma 90.0000 _cell_volume 5393.6(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 38658 _cell_measurement_theta_min 3.09 _cell_measurement_theta_max 27.57 _cell_measurement_temperature 293(2) #------------------------------------------------------------------------------ _exptl_crystal_description Prism _exptl_crystal_colour Orange _exptl_crystal_size_max 0.360 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.463 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2444.00 _exptl_absorpt_coefficient_mu 0.400 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.323 _exptl_absorpt_correction_T_max 0.961 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 84288 _diffrn_reflns_av_R_equivalents 0.1061 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 12348 _reflns_number_gt 8239 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0811 _refine_ls_wR_factor_ref 0.2161 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 12348 _refine_ls_number_parameters 766 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0951P)^2^+8.5366P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.670 _refine_diff_density_min -0.800 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Co Co 0.3494 0.9721 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; B B 0.0013 0.0007 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.74600(2) 0.01609(4) 0.74458(2) 0.03341(16) Uani 1.0 4 d . . . F1 F 0.90319(15) 0.2606(3) 0.65719(16) 0.0809(10) Uani 1.0 4 d . . . F2 F 0.92920(13) 0.4527(3) 0.66608(12) 0.0597(7) Uani 1.0 4 d . . . F3 F 0.93558(13) 0.3559(3) 0.57835(14) 0.0736(9) Uani 1.0 4 d . . . F4 F 0.84046(12) 0.3921(3) 0.59871(13) 0.0644(8) Uani 1.0 4 d . . . F5 F 0.51924(15) 0.0101(4) 0.6538(2) 0.1046(14) Uani 1.0 4 d . . . F6 F 0.43399(18) 0.1016(4) 0.59437(15) 0.0980(12) Uani 1.0 4 d . . . F7 F 0.42877(14) 0.0211(3) 0.68545(16) 0.0748(9) Uani 1.0 4 d . . . F8 F 0.48658(13) 0.1844(3) 0.68167(13) 0.0640(8) Uani 1.0 4 d . . . O1 O 0.8842(3) 0.6376(6) 0.7273(2) 0.133(3) Uani 1.0 4 d . . . N1 N 0.82049(14) -0.0063(3) 0.71655(14) 0.0331(7) Uani 1.0 4 d . . . N2 N 0.80803(15) 0.0367(3) 0.82566(15) 0.0355(7) Uani 1.0 4 d . . . N3 N 0.70823(14) -0.0144(3) 0.65464(16) 0.0369(8) Uani 1.0 4 d . . . N4 N 0.67008(14) 0.0356(3) 0.77466(14) 0.0312(7) Uani 1.0 4 d . . . N5 N 0.73125(14) -0.1550(3) 0.77411(15) 0.0366(8) Uani 1.0 4 d . . . N6 N 0.72798(14) 0.1984(3) 0.72715(14) 0.0366(8) Uani 1.0 4 d . . . C1 C 0.93012(17) -0.0524(4) 0.67622(18) 0.0334(8) Uani 1.0 4 d . . . C2 C 0.87110(18) -0.0515(4) 0.63434(18) 0.0371(9) Uani 1.0 4 d . . . C3 C 0.81733(17) -0.0292(4) 0.65564(18) 0.0343(8) Uani 1.0 4 d . . . C4 C 0.87624(17) -0.0066(4) 0.75802(17) 0.0340(8) Uani 1.0 4 d . . . C5 C 0.93197(17) -0.0297(4) 0.73873(18) 0.0354(9) Uani 1.0 4 d . . . C6 C 0.75156(17) -0.0323(4) 0.61924(18) 0.0348(8) Uani 1.0 4 d . . . C7 C 0.73440(18) -0.0546(4) 0.55597(19) 0.0385(9) Uani 1.0 4 d . . . C8 C 0.67068(19) -0.0610(4) 0.5275(2) 0.0418(10) Uani 1.0 4 d . . . C9 C 0.62724(19) -0.0421(4) 0.5631(2) 0.0433(10) Uani 1.0 4 d . . . C10 C 0.64711(18) -0.0190(4) 0.6264(2) 0.0401(9) Uani 1.0 4 d . . . C11 C 0.86903(17) 0.0166(4) 0.82198(18) 0.0356(9) Uani 1.0 4 d . . . C12 C 0.79607(19) 0.0573(4) 0.88219(18) 0.0381(9) Uani 1.0 4 d . . . C13 C 0.84316(19) 0.0577(4) 0.93676(19) 0.0385(9) Uani 1.0 4 d . . . C14 C 0.90447(19) 0.0374(4) 0.93175(19) 0.0405(9) Uani 1.0 4 d . . . C15 C 0.91819(18) 0.0159(4) 0.87415(18) 0.0393(9) Uani 1.0 4 d . . . C16 C 0.98829(17) -0.0773(4) 0.65385(17) 0.0335(8) Uani 1.0 4 d . . . C17 C 1.03671(17) -0.1448(4) 0.68848(18) 0.0364(9) Uani 1.0 4 d . . . C18 C 1.09133(17) -0.1652(4) 0.66713(18) 0.0370(9) Uani 1.0 4 d . . . C19 C 1.09927(16) -0.1193(4) 0.61043(17) 0.0326(8) Uani 1.0 4 d . . . C20 C 1.05039(18) -0.0515(4) 0.57616(18) 0.0366(9) Uani 1.0 4 d . . . C21 C 0.99620(18) -0.0308(4) 0.59733(18) 0.0374(9) Uani 1.0 4 d . . . C22 C 1.15721(16) -0.1408(3) 0.58717(17) 0.0319(8) Uani 1.0 4 d . . . C23 C 1.21659(17) -0.1450(4) 0.62803(18) 0.0350(9) Uani 1.0 4 d . . . C24 C 1.27058(17) -0.1670(4) 0.60693(17) 0.0337(8) Uani 1.0 4 d . . . C25 C 1.26926(17) -0.1859(3) 0.54407(17) 0.0327(8) Uani 1.0 4 d . . . C26 C 1.21017(17) -0.1815(4) 0.50326(18) 0.0352(9) Uani 1.0 4 d . . . C27 C 1.15575(17) -0.1593(4) 0.52444(18) 0.0346(9) Uani 1.0 4 d . . . C28 C 1.32797(17) -0.2080(4) 0.52148(18) 0.0350(9) Uani 1.0 4 d . . . C29 C 1.38672(18) -0.1696(4) 0.55596(18) 0.0378(9) Uani 1.0 4 d . . . C30 C 1.44164(19) -0.1839(4) 0.5341(2) 0.0421(10) Uani 1.0 4 d . . . C31 C 1.4390(2) -0.2335(5) 0.4768(2) 0.0498(11) Uani 1.0 4 d . . . C32 C 1.3814(2) -0.2719(4) 0.4423(2) 0.0492(11) Uani 1.0 4 d . . . C33 C 1.32727(19) -0.2606(4) 0.46471(19) 0.0405(9) Uani 1.0 4 d . . . C34 C 0.56273(17) 0.0676(4) 0.82332(17) 0.0345(8) Uani 1.0 4 d . . . C35 C 0.59066(17) -0.0411(4) 0.82373(18) 0.0362(9) Uani 1.0 4 d . . . C36 C 0.64455(17) -0.0544(4) 0.79976(18) 0.0345(9) Uani 1.0 4 d . . . C37 C 0.64237(17) 0.1416(4) 0.77232(18) 0.0347(9) Uani 1.0 4 d . . . C38 C 0.58941(17) 0.1596(4) 0.79703(17) 0.0359(9) Uani 1.0 4 d . . . C39 C 0.68058(17) -0.1637(4) 0.80060(18) 0.0353(9) Uani 1.0 4 d . . . C40 C 0.66507(19) -0.2660(4) 0.8263(2) 0.0413(10) Uani 1.0 4 d . . . C41 C 0.70354(19) -0.3624(4) 0.8259(2) 0.0428(10) Uani 1.0 4 d . . . C42 C 0.75556(19) -0.3540(4) 0.80019(19) 0.0404(9) Uani 1.0 4 d . . . C43 C 0.76777(17) -0.2487(4) 0.77472(18) 0.0376(9) Uani 1.0 4 d . . . C44 C 0.67402(17) 0.2330(4) 0.74291(17) 0.0339(8) Uani 1.0 4 d . . . C45 C 0.75997(18) 0.2747(4) 0.70016(18) 0.0385(9) Uani 1.0 4 d . . . C46 C 0.74050(18) 0.3879(4) 0.68894(18) 0.0387(9) Uani 1.0 4 d . . . C47 C 0.68536(18) 0.4239(4) 0.70562(18) 0.0391(9) Uani 1.0 4 d . . . C48 C 0.65157(18) 0.3449(4) 0.73277(18) 0.0372(9) Uani 1.0 4 d . . . C49 C 0.50643(17) 0.0873(4) 0.84962(17) 0.0342(8) Uani 1.0 4 d . . . C50 C 0.46202(17) 0.1723(4) 0.82507(18) 0.0369(9) Uani 1.0 4 d . . . C51 C 0.41003(18) 0.1900(4) 0.85021(18) 0.0374(9) Uani 1.0 4 d . . . C52 C 0.39928(17) 0.1258(4) 0.90082(17) 0.0330(8) Uani 1.0 4 d . . . C53 C 0.44421(18) 0.0425(4) 0.92567(18) 0.0377(9) Uani 1.0 4 d . . . C54 C 0.49634(18) 0.0227(4) 0.90049(18) 0.0382(9) Uani 1.0 4 d . . . C55 C 0.34113(17) 0.1409(4) 0.92430(18) 0.0337(8) Uani 1.0 4 d . . . C56 C 0.28396(17) 0.1656(4) 0.88247(18) 0.0344(8) Uani 1.0 4 d . . . C57 C 0.22864(18) 0.1793(4) 0.90254(18) 0.0349(9) Uani 1.0 4 d . . . C58 C 0.22726(17) 0.1704(4) 0.96535(17) 0.0344(8) Uani 1.0 4 d . . . C59 C 0.28334(19) 0.1432(4) 1.00678(19) 0.0424(10) Uani 1.0 4 d . . . C60 C 0.33901(18) 0.1283(4) 0.98659(19) 0.0416(10) Uani 1.0 4 d . . . C61 C 0.16839(17) 0.1963(4) 0.98736(18) 0.0372(9) Uani 1.0 4 d . . . C62 C 0.10923(18) 0.1747(4) 0.94946(19) 0.0383(9) Uani 1.0 4 d . . . C63 C 0.05485(19) 0.2023(4) 0.9694(2) 0.0437(10) Uani 1.0 4 d . . . C64 C 0.05830(19) 0.2510(4) 1.0271(2) 0.0474(11) Uani 1.0 4 d . . . C65 C 0.1164(2) 0.2727(4) 1.0650(2) 0.0484(11) Uani 1.0 4 d . . . C66 C 0.17104(19) 0.2470(4) 1.0448(2) 0.0429(10) Uani 1.0 4 d . . . C67 C 0.9312(3) 0.6662(5) 0.7752(3) 0.0738(17) Uani 1.0 4 d . . . B1 B 0.9027(3) 0.3640(5) 0.6243(3) 0.0486(12) Uani 1.0 4 d . . . B2 B 0.4681(3) 0.0768(6) 0.6542(3) 0.0553(14) Uani 1.0 4 d . . . H1 H 0.8970 0.5740 0.6987 0.2002 Uiso 1.0 4 d . . . H2 H 0.8685 -0.0660 0.5923 0.0445 Uiso 1.0 4 calc R . . H5 H 0.9703 -0.0299 0.7675 0.0425 Uiso 1.0 4 calc R . . H7 H 0.7651 -0.0652 0.5329 0.0462 Uiso 1.0 4 calc R . . H8 H 0.6579 -0.0777 0.4853 0.0501 Uiso 1.0 4 calc R . . H9 H 0.5844 -0.0447 0.5450 0.0520 Uiso 1.0 4 calc R . . H10 H 0.6169 -0.0064 0.6499 0.0481 Uiso 1.0 4 calc R . . H12 H 0.7547 0.0719 0.8850 0.0457 Uiso 1.0 4 calc R . . H13 H 0.8335 0.0712 0.9752 0.0462 Uiso 1.0 4 calc R . . H14 H 0.9368 0.0382 0.9672 0.0485 Uiso 1.0 4 calc R . . H15 H 0.9594 0.0014 0.8706 0.0471 Uiso 1.0 4 calc R . . H17 H 1.0324 -0.1763 0.7262 0.0437 Uiso 1.0 4 calc R . . H18 H 1.1232 -0.2102 0.6909 0.0443 Uiso 1.0 4 calc R . . H20 H 1.0546 -0.0199 0.5384 0.0439 Uiso 1.0 4 calc R . . H21 H 0.9644 0.0146 0.5737 0.0449 Uiso 1.0 4 calc R . . H23 H 1.2195 -0.1326 0.6703 0.0419 Uiso 1.0 4 calc R . . H24 H 1.3091 -0.1694 0.6354 0.0404 Uiso 1.0 4 calc R . . H26 H 1.2073 -0.1938 0.4610 0.0422 Uiso 1.0 4 calc R . . H27 H 1.1173 -0.1567 0.4960 0.0415 Uiso 1.0 4 calc R . . H29 H 1.3889 -0.1338 0.5942 0.0454 Uiso 1.0 4 calc R . . H30 H 1.4802 -0.1600 0.5581 0.0505 Uiso 1.0 4 calc R . . H31 H 1.4753 -0.2413 0.4614 0.0598 Uiso 1.0 4 calc R . . H32 H 1.3794 -0.3056 0.4036 0.0590 Uiso 1.0 4 calc R . . H33 H 1.2894 -0.2890 0.4413 0.0486 Uiso 1.0 4 calc R . . H35 H 0.5734 -0.1046 0.8399 0.0435 Uiso 1.0 4 calc R . . H38 H 0.5718 0.2331 0.7960 0.0430 Uiso 1.0 4 calc R . . H40 H 0.6297 -0.2703 0.8435 0.0496 Uiso 1.0 4 calc R . . H41 H 0.6940 -0.4320 0.8430 0.0513 Uiso 1.0 4 calc R . . H42 H 0.7820 -0.4173 0.7998 0.0484 Uiso 1.0 4 calc R . . H43 H 0.8030 -0.2429 0.7573 0.0452 Uiso 1.0 4 calc R . . H45 H 0.7966 0.2505 0.6886 0.0462 Uiso 1.0 4 calc R . . H46 H 0.7639 0.4393 0.6705 0.0465 Uiso 1.0 4 calc R . . H47 H 0.6714 0.4999 0.6987 0.0469 Uiso 1.0 4 calc R . . H48 H 0.6144 0.3669 0.7440 0.0446 Uiso 1.0 4 calc R . . H50 H 0.4677 0.2170 0.7916 0.0442 Uiso 1.0 4 calc R . . H51 H 0.3810 0.2467 0.8330 0.0449 Uiso 1.0 4 calc R . . H53 H 0.4390 -0.0006 0.9599 0.0453 Uiso 1.0 4 calc R . . H54 H 0.5252 -0.0343 0.9176 0.0459 Uiso 1.0 4 calc R . . H56 H 0.2835 0.1729 0.8403 0.0412 Uiso 1.0 4 calc R . . H57 H 0.1915 0.1948 0.8736 0.0419 Uiso 1.0 4 calc R . . H59 H 0.2836 0.1349 1.0488 0.0509 Uiso 1.0 4 calc R . . H60 H 0.3757 0.1095 1.0154 0.0499 Uiso 1.0 4 calc R . . H62 H 0.1063 0.1414 0.9105 0.0460 Uiso 1.0 4 calc R . . H63 H 0.0157 0.1878 0.9436 0.0524 Uiso 1.0 4 calc R . . H64 H 0.0216 0.2691 1.0404 0.0569 Uiso 1.0 4 calc R . . H65 H 0.1190 0.3047 1.1042 0.0581 Uiso 1.0 4 calc R . . H66 H 0.2100 0.2642 1.0703 0.0514 Uiso 1.0 4 calc R . . H67A H 0.9209 0.7371 0.7935 0.0886 Uiso 1.0 4 calc R . . H67B H 0.9695 0.6762 0.7607 0.0886 Uiso 1.0 4 calc R . . H67C H 0.9369 0.6058 0.8059 0.0886 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co1 0.0282(3) 0.0367(3) 0.0375(3) -0.0009(2) 0.0120(2) -0.0019(3) F1 0.076(3) 0.070(2) 0.098(3) 0.0025(17) 0.0233(19) 0.0117(19) F2 0.0539(16) 0.0713(19) 0.0494(16) -0.0046(14) 0.0014(12) -0.0077(14) F3 0.0533(17) 0.112(3) 0.0622(18) -0.0004(17) 0.0276(14) -0.0139(18) F4 0.0400(14) 0.084(2) 0.0698(19) -0.0040(14) 0.0135(13) -0.0129(16) F5 0.0453(18) 0.108(3) 0.168(4) 0.0119(18) 0.038(2) -0.034(3) F6 0.106(3) 0.115(3) 0.061(2) -0.024(3) -0.0094(19) -0.008(2) F7 0.0604(19) 0.077(2) 0.097(3) 0.0015(16) 0.0396(17) -0.0073(18) F8 0.0519(16) 0.079(2) 0.0604(17) -0.0053(14) 0.0097(13) -0.0128(15) O1 0.094(4) 0.211(7) 0.080(3) 0.093(4) -0.015(3) -0.057(4) N1 0.0306(16) 0.0368(17) 0.0330(16) -0.0032(13) 0.0096(13) 0.0004(14) N2 0.0334(17) 0.0314(17) 0.0450(19) 0.0003(13) 0.0160(14) 0.0020(14) N3 0.0302(16) 0.0337(17) 0.048(2) 0.0057(14) 0.0119(14) 0.0066(15) N4 0.0282(15) 0.0340(17) 0.0317(16) -0.0006(13) 0.0069(12) -0.0011(13) N5 0.0326(17) 0.0385(18) 0.0388(18) -0.0009(14) 0.0082(14) -0.0065(15) N6 0.0296(16) 0.047(2) 0.0339(17) -0.0024(14) 0.0085(13) -0.0006(15) C1 0.0302(19) 0.033(2) 0.038(2) 0.0012(15) 0.0102(15) 0.0020(16) C2 0.036(2) 0.043(3) 0.035(2) -0.0011(17) 0.0129(16) -0.0008(17) C3 0.0298(19) 0.033(2) 0.041(2) -0.0005(16) 0.0083(15) 0.0008(17) C4 0.0326(19) 0.033(2) 0.036(2) -0.0021(16) 0.0065(15) -0.0007(16) C5 0.0288(18) 0.041(2) 0.038(2) -0.0018(16) 0.0096(15) 0.0027(17) C6 0.0302(19) 0.034(2) 0.042(3) 0.0001(16) 0.0114(16) 0.0021(17) C7 0.039(3) 0.033(2) 0.046(3) 0.0011(17) 0.0151(18) 0.0008(17) C8 0.040(3) 0.039(3) 0.044(3) -0.0022(18) 0.0044(18) 0.0041(18) C9 0.035(2) 0.039(3) 0.054(3) -0.0034(17) 0.0051(18) 0.0034(19) C10 0.033(2) 0.037(2) 0.052(3) 0.0029(17) 0.0133(18) 0.0031(19) C11 0.0334(19) 0.034(2) 0.042(3) -0.0003(16) 0.0134(16) 0.0044(17) C12 0.038(2) 0.036(2) 0.044(3) 0.0008(17) 0.0164(18) 0.0015(18) C13 0.044(3) 0.036(2) 0.038(3) -0.0047(18) 0.0153(17) -0.0005(17) C14 0.042(3) 0.040(3) 0.040(3) -0.0056(18) 0.0080(17) 0.0031(18) C15 0.0310(19) 0.046(3) 0.042(3) -0.0014(17) 0.0119(16) 0.0001(19) C16 0.0285(18) 0.039(2) 0.034(2) -0.0003(16) 0.0085(15) 0.0010(16) C17 0.033(2) 0.042(3) 0.037(2) -0.0019(17) 0.0121(16) 0.0040(17) C18 0.0291(19) 0.042(3) 0.039(2) 0.0050(17) 0.0059(16) 0.0054(18) C19 0.0271(18) 0.038(2) 0.034(2) -0.0008(15) 0.0080(15) -0.0001(16) C20 0.037(2) 0.042(3) 0.034(2) -0.0010(17) 0.0128(16) 0.0004(17) C21 0.0324(19) 0.046(3) 0.036(2) 0.0060(17) 0.0106(16) 0.0031(18) C22 0.0279(18) 0.0316(19) 0.038(2) -0.0019(15) 0.0109(15) -0.0011(16) C23 0.034(2) 0.036(2) 0.036(2) -0.0002(16) 0.0105(16) 0.0004(16) C24 0.0307(19) 0.035(2) 0.036(2) 0.0003(16) 0.0078(15) 0.0011(16) C25 0.0323(19) 0.0290(19) 0.037(2) -0.0019(15) 0.0091(16) 0.0029(16) C26 0.036(2) 0.039(2) 0.032(2) -0.0009(17) 0.0108(16) -0.0018(17) C27 0.0287(19) 0.036(2) 0.039(2) -0.0006(16) 0.0077(16) 0.0030(17) C28 0.0316(19) 0.036(2) 0.039(2) 0.0029(16) 0.0127(16) 0.0034(17) C29 0.036(2) 0.042(3) 0.037(2) 0.0027(17) 0.0101(16) 0.0039(18) C30 0.031(2) 0.046(3) 0.050(3) 0.0025(18) 0.0102(17) 0.009(2) C31 0.036(3) 0.065(3) 0.053(3) 0.012(2) 0.0181(19) 0.001(3) C32 0.045(3) 0.060(3) 0.046(3) 0.014(3) 0.017(2) -0.004(3) C33 0.036(2) 0.044(3) 0.042(3) 0.0036(18) 0.0090(17) -0.0045(19) C34 0.0274(18) 0.040(2) 0.037(2) -0.0019(16) 0.0085(15) -0.0019(17) C35 0.035(2) 0.037(2) 0.039(2) -0.0030(16) 0.0135(16) 0.0006(17) C36 0.0310(19) 0.0328(19) 0.039(2) -0.0014(16) 0.0067(16) 0.0006(16) C37 0.033(2) 0.034(2) 0.039(2) 0.0026(16) 0.0093(16) 0.0006(17) C38 0.035(2) 0.037(2) 0.037(2) 0.0043(16) 0.0107(16) 0.0020(17) C39 0.0302(19) 0.037(2) 0.039(2) -0.0009(16) 0.0086(16) -0.0031(17) C40 0.038(3) 0.038(3) 0.052(3) -0.0017(17) 0.0174(19) 0.0021(19) C41 0.041(3) 0.034(2) 0.054(3) -0.0015(17) 0.0116(19) -0.0001(19) C42 0.037(2) 0.036(2) 0.050(3) 0.0026(17) 0.0117(18) -0.0047(18) C43 0.0290(19) 0.046(3) 0.039(2) 0.0030(17) 0.0082(16) -0.0081(18) C44 0.0316(19) 0.039(2) 0.0316(19) 0.0003(16) 0.0078(15) -0.0019(16) C45 0.034(2) 0.046(3) 0.038(2) -0.0021(17) 0.0118(17) 0.0007(18) C46 0.036(2) 0.047(3) 0.034(2) -0.0039(18) 0.0095(16) 0.0023(18) C47 0.040(3) 0.036(2) 0.042(3) 0.0003(17) 0.0098(17) 0.0020(18) C48 0.035(2) 0.040(3) 0.039(3) 0.0031(17) 0.0134(16) 0.0037(17) C49 0.0298(19) 0.036(2) 0.037(2) 0.0004(16) 0.0095(16) 0.0001(16) C50 0.036(2) 0.039(2) 0.039(2) -0.0025(17) 0.0134(17) 0.0005(17) C51 0.034(2) 0.037(2) 0.043(3) 0.0033(17) 0.0097(17) 0.0014(17) C52 0.0282(18) 0.036(2) 0.034(2) -0.0027(15) 0.0070(15) -0.0030(16) C53 0.036(2) 0.042(3) 0.038(2) 0.0040(17) 0.0142(16) 0.0024(18) C54 0.0311(19) 0.043(3) 0.041(3) 0.0056(17) 0.0092(16) 0.0055(18) C55 0.0321(19) 0.033(2) 0.038(2) 0.0009(16) 0.0123(16) -0.0006(16) C56 0.034(2) 0.036(2) 0.035(2) -0.0008(16) 0.0100(16) 0.0011(16) C57 0.0322(19) 0.0318(19) 0.040(3) -0.0014(16) 0.0070(16) -0.0008(17) C58 0.0289(19) 0.038(2) 0.038(2) 0.0008(16) 0.0106(16) -0.0031(17) C59 0.039(3) 0.055(3) 0.035(2) 0.0031(19) 0.0123(17) 0.0019(19) C60 0.029(2) 0.054(3) 0.042(3) 0.0075(18) 0.0084(17) 0.0027(19) C61 0.032(2) 0.040(3) 0.042(3) 0.0016(17) 0.0136(17) 0.0030(18) C62 0.032(2) 0.040(3) 0.044(3) -0.0015(17) 0.0104(17) 0.0007(18) C63 0.033(2) 0.044(3) 0.055(3) -0.0002(18) 0.0113(18) 0.003(2) C64 0.034(3) 0.052(3) 0.061(3) 0.0067(19) 0.021(2) 0.007(3) C65 0.044(3) 0.055(3) 0.050(3) 0.005(2) 0.019(2) -0.004(3) C66 0.034(2) 0.048(3) 0.048(3) -0.0024(18) 0.0125(18) -0.004(2) C67 0.058(4) 0.056(4) 0.112(5) 0.009(3) 0.029(4) 0.011(4) B1 0.036(3) 0.059(4) 0.054(3) -0.003(3) 0.015(3) -0.002(3) B2 0.040(3) 0.074(4) 0.052(4) 0.002(3) 0.012(3) -0.010(3) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL-2013(Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Co1 N1 1.871(4) yes . . Co1 N2 2.003(3) yes . . Co1 N3 2.003(4) yes . . Co1 N4 1.919(4) yes . . Co1 N5 2.127(4) yes . . Co1 N6 2.161(4) yes . . F1 B1 1.396(7) yes . . F2 B1 1.413(6) yes . . F3 B1 1.363(7) yes . . F4 B1 1.384(6) yes . . F5 B2 1.354(7) yes . . F6 B2 1.393(6) yes . . F7 B2 1.368(8) yes . . F8 B2 1.402(7) yes . . O1 C67 1.341(7) yes . . N1 C3 1.354(5) yes . . N1 C4 1.348(5) yes . . N2 C11 1.365(5) yes . . N2 C12 1.347(6) yes . . N3 C6 1.362(6) yes . . N3 C10 1.339(5) yes . . N4 C36 1.352(5) yes . . N4 C37 1.360(5) yes . . N5 C39 1.357(6) yes . . N5 C43 1.341(5) yes . . N6 C44 1.353(6) yes . . N6 C45 1.339(6) yes . . C1 C2 1.407(5) yes . . C1 C5 1.393(6) yes . . C1 C16 1.481(6) yes . . C2 C3 1.374(6) yes . . C3 C6 1.478(5) yes . . C4 C5 1.393(6) yes . . C4 C11 1.475(6) yes . . C6 C7 1.386(6) yes . . C7 C8 1.391(6) yes . . C8 C9 1.370(7) yes . . C9 C10 1.392(6) yes . . C11 C15 1.388(5) yes . . C12 C13 1.398(6) yes . . C13 C14 1.380(6) yes . . C14 C15 1.387(6) yes . . C16 C17 1.395(5) yes . . C16 C21 1.400(6) yes . . C17 C18 1.388(6) yes . . C18 C19 1.402(6) yes . . C19 C20 1.400(5) yes . . C19 C22 1.479(6) yes . . C20 C21 1.378(6) yes . . C22 C23 1.403(5) yes . . C22 C27 1.391(6) yes . . C23 C24 1.376(6) yes . . C24 C25 1.396(6) yes . . C25 C26 1.398(5) yes . . C25 C28 1.488(6) yes . . C26 C27 1.386(6) yes . . C28 C29 1.407(5) yes . . C28 C33 1.387(6) yes . . C29 C30 1.390(7) yes . . C30 C31 1.375(7) yes . . C31 C32 1.386(6) yes . . C32 C33 1.377(7) yes . . C34 C35 1.395(6) yes . . C34 C38 1.395(6) yes . . C34 C49 1.480(6) yes . . C35 C36 1.393(6) yes . . C36 C39 1.484(6) yes . . C37 C38 1.391(6) yes . . C37 C44 1.484(6) yes . . C39 C40 1.384(6) yes . . C40 C41 1.394(6) yes . . C41 C42 1.373(7) yes . . C42 C43 1.390(6) yes . . C44 C48 1.384(6) yes . . C45 C46 1.381(6) yes . . C46 C47 1.391(6) yes . . C47 C48 1.386(6) yes . . C49 C50 1.400(6) yes . . C49 C54 1.402(6) yes . . C50 C51 1.377(6) yes . . C51 C52 1.400(6) yes . . C52 C53 1.394(6) yes . . C52 C55 1.476(6) yes . . C53 C54 1.384(6) yes . . C55 C56 1.405(5) yes . . C55 C60 1.390(6) yes . . C56 C57 1.377(6) yes . . C57 C58 1.394(6) yes . . C58 C59 1.389(5) yes . . C58 C61 1.493(6) yes . . C59 C60 1.387(7) yes . . C61 C62 1.394(5) yes . . C61 C66 1.385(6) yes . . C62 C63 1.384(7) yes . . C63 C64 1.377(7) yes . . C64 C65 1.375(6) yes . . C65 C66 1.387(7) yes . . O1 H1 1.044(6) no . . C2 H2 0.930 no . . C5 H5 0.930 no . . C7 H7 0.930 no . . C8 H8 0.930 no . . C9 H9 0.930 no . . C10 H10 0.930 no . . C12 H12 0.930 no . . C13 H13 0.930 no . . C14 H14 0.930 no . . C15 H15 0.930 no . . C17 H17 0.930 no . . C18 H18 0.930 no . . C20 H20 0.930 no . . C21 H21 0.930 no . . C23 H23 0.930 no . . C24 H24 0.930 no . . C26 H26 0.930 no . . C27 H27 0.930 no . . C29 H29 0.930 no . . C30 H30 0.930 no . . C31 H31 0.930 no . . C32 H32 0.930 no . . C33 H33 0.930 no . . C35 H35 0.930 no . . C38 H38 0.930 no . . C40 H40 0.930 no . . C41 H41 0.930 no . . C42 H42 0.930 no . . C43 H43 0.930 no . . C45 H45 0.930 no . . C46 H46 0.930 no . . C47 H47 0.930 no . . C48 H48 0.930 no . . C50 H50 0.930 no . . C51 H51 0.930 no . . C53 H53 0.930 no . . C54 H54 0.930 no . . C56 H56 0.930 no . . C57 H57 0.930 no . . C59 H59 0.930 no . . C60 H60 0.930 no . . C62 H62 0.930 no . . C63 H63 0.930 no . . C64 H64 0.930 no . . C65 H65 0.930 no . . C66 H66 0.930 no . . C67 H67A 0.960 no . . C67 H67B 0.960 no . . C67 H67C 0.960 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N1 Co1 N2 81.29(14) yes . . . N1 Co1 N3 81.18(13) yes . . . N1 Co1 N4 178.53(14) yes . . . N1 Co1 N5 99.84(14) yes . . . N1 Co1 N6 102.26(14) yes . . . N2 Co1 N3 162.45(14) yes . . . N2 Co1 N4 98.04(14) yes . . . N2 Co1 N5 87.41(12) yes . . . N2 Co1 N6 95.92(12) yes . . . N3 Co1 N4 99.46(13) yes . . . N3 Co1 N5 94.74(13) yes . . . N3 Co1 N6 88.64(12) yes . . . N4 Co1 N5 78.80(13) yes . . . N4 Co1 N6 79.09(13) yes . . . N5 Co1 N6 157.89(13) yes . . . Co1 N1 C3 119.5(3) yes . . . Co1 N1 C4 119.4(3) yes . . . C3 N1 C4 121.0(4) yes . . . Co1 N2 C11 113.6(3) yes . . . Co1 N2 C12 128.1(3) yes . . . C11 N2 C12 118.0(3) yes . . . Co1 N3 C6 114.0(3) yes . . . Co1 N3 C10 128.1(3) yes . . . C6 N3 C10 117.8(4) yes . . . Co1 N4 C36 120.7(3) yes . . . Co1 N4 C37 119.9(3) yes . . . C36 N4 C37 119.4(4) yes . . . Co1 N5 C39 113.0(3) yes . . . Co1 N5 C43 128.7(3) yes . . . C39 N5 C43 118.0(4) yes . . . Co1 N6 C44 112.1(3) yes . . . Co1 N6 C45 129.0(3) yes . . . C44 N6 C45 118.8(4) yes . . . C2 C1 C5 118.2(4) yes . . . C2 C1 C16 120.3(4) yes . . . C5 C1 C16 121.5(3) yes . . . C1 C2 C3 119.9(4) yes . . . N1 C3 C2 120.7(4) yes . . . N1 C3 C6 112.1(4) yes . . . C2 C3 C6 127.1(4) yes . . . N1 C4 C5 120.4(4) yes . . . N1 C4 C11 112.3(4) yes . . . C5 C4 C11 127.3(3) yes . . . C1 C5 C4 119.8(4) yes . . . N3 C6 C3 113.1(4) yes . . . N3 C6 C7 122.4(4) yes . . . C3 C6 C7 124.5(4) yes . . . C6 C7 C8 119.1(4) yes . . . C7 C8 C9 118.3(4) yes . . . C8 C9 C10 120.1(4) yes . . . N3 C10 C9 122.2(4) yes . . . N2 C11 C4 113.2(3) yes . . . N2 C11 C15 122.2(4) yes . . . C4 C11 C15 124.5(4) yes . . . N2 C12 C13 122.9(4) yes . . . C12 C13 C14 118.0(4) yes . . . C13 C14 C15 120.4(4) yes . . . C11 C15 C14 118.4(4) yes . . . C1 C16 C17 121.5(4) yes . . . C1 C16 C21 120.0(4) yes . . . C17 C16 C21 118.5(4) yes . . . C16 C17 C18 120.5(4) yes . . . C17 C18 C19 121.2(4) yes . . . C18 C19 C20 117.8(4) yes . . . C18 C19 C22 121.6(4) yes . . . C20 C19 C22 120.6(4) yes . . . C19 C20 C21 121.2(4) yes . . . C16 C21 C20 120.9(4) yes . . . C19 C22 C23 121.1(4) yes . . . C19 C22 C27 122.2(3) yes . . . C23 C22 C27 116.8(4) yes . . . C22 C23 C24 121.4(4) yes . . . C23 C24 C25 121.9(4) yes . . . C24 C25 C26 116.7(4) yes . . . C24 C25 C28 121.6(3) yes . . . C26 C25 C28 121.6(4) yes . . . C25 C26 C27 121.4(4) yes . . . C22 C27 C26 121.7(4) yes . . . C25 C28 C29 120.5(4) yes . . . C25 C28 C33 122.3(4) yes . . . C29 C28 C33 117.1(4) yes . . . C28 C29 C30 121.4(4) yes . . . C29 C30 C31 120.0(4) yes . . . C30 C31 C32 119.3(5) yes . . . C31 C32 C33 120.8(5) yes . . . C28 C33 C32 121.4(4) yes . . . C35 C34 C38 118.0(4) yes . . . C35 C34 C49 122.1(4) yes . . . C38 C34 C49 119.9(4) yes . . . C34 C35 C36 119.8(4) yes . . . N4 C36 C35 121.6(4) yes . . . N4 C36 C39 113.4(4) yes . . . C35 C36 C39 125.0(4) yes . . . N4 C37 C38 121.1(4) yes . . . N4 C37 C44 114.5(4) yes . . . C38 C37 C44 124.4(4) yes . . . C34 C38 C37 120.1(4) yes . . . N5 C39 C36 114.0(4) yes . . . N5 C39 C40 122.1(4) yes . . . C36 C39 C40 123.9(4) yes . . . C39 C40 C41 118.7(4) yes . . . C40 C41 C42 119.6(4) yes . . . C41 C42 C43 118.4(4) yes . . . N5 C43 C42 123.2(4) yes . . . N6 C44 C37 114.3(4) yes . . . N6 C44 C48 122.0(4) yes . . . C37 C44 C48 123.8(4) yes . . . N6 C45 C46 122.4(4) yes . . . C45 C46 C47 118.9(4) yes . . . C46 C47 C48 119.0(4) yes . . . C44 C48 C47 119.0(4) yes . . . C34 C49 C50 121.0(4) yes . . . C34 C49 C54 121.1(4) yes . . . C50 C49 C54 117.9(4) yes . . . C49 C50 C51 120.4(4) yes . . . C50 C51 C52 122.3(4) yes . . . C51 C52 C53 117.0(4) yes . . . C51 C52 C55 121.3(4) yes . . . C53 C52 C55 121.5(4) yes . . . C52 C53 C54 121.4(4) yes . . . C49 C54 C53 121.1(4) yes . . . C52 C55 C56 119.7(4) yes . . . C52 C55 C60 123.3(4) yes . . . C56 C55 C60 117.0(4) yes . . . C55 C56 C57 121.4(4) yes . . . C56 C57 C58 121.3(4) yes . . . C57 C58 C59 117.6(4) yes . . . C57 C58 C61 120.8(4) yes . . . C59 C58 C61 121.5(4) yes . . . C58 C59 C60 121.2(4) yes . . . C55 C60 C59 121.5(4) yes . . . C58 C61 C62 120.8(4) yes . . . C58 C61 C66 120.9(4) yes . . . C62 C61 C66 118.2(4) yes . . . C61 C62 C63 120.5(4) yes . . . C62 C63 C64 120.5(4) yes . . . C63 C64 C65 119.5(5) yes . . . C64 C65 C66 120.2(5) yes . . . C61 C66 C65 121.0(4) yes . . . F1 B1 F2 109.0(4) yes . . . F1 B1 F3 112.3(5) yes . . . F1 B1 F4 108.0(4) yes . . . F2 B1 F3 109.1(4) yes . . . F2 B1 F4 108.6(5) yes . . . F3 B1 F4 109.7(4) yes . . . F5 B2 F6 112.3(5) yes . . . F5 B2 F7 109.8(5) yes . . . F5 B2 F8 110.4(4) yes . . . F6 B2 F7 108.1(4) yes . . . F6 B2 F8 105.6(5) yes . . . F7 B2 F8 110.6(5) yes . . . C67 O1 H1 113.0(5) no . . . C1 C2 H2 120.061 no . . . C3 C2 H2 120.055 no . . . C1 C5 H5 120.098 no . . . C4 C5 H5 120.077 no . . . C6 C7 H7 120.450 no . . . C8 C7 H7 120.448 no . . . C7 C8 H8 120.827 no . . . C9 C8 H8 120.835 no . . . C8 C9 H9 119.936 no . . . C10 C9 H9 119.914 no . . . N3 C10 H10 118.909 no . . . C9 C10 H10 118.913 no . . . N2 C12 H12 118.566 no . . . C13 C12 H12 118.567 no . . . C12 C13 H13 121.025 no . . . C14 C13 H13 121.024 no . . . C13 C14 H14 119.772 no . . . C15 C14 H14 119.784 no . . . C11 C15 H15 120.776 no . . . C14 C15 H15 120.778 no . . . C16 C17 H17 119.730 no . . . C18 C17 H17 119.741 no . . . C17 C18 H18 119.435 no . . . C19 C18 H18 119.411 no . . . C19 C20 H20 119.403 no . . . C21 C20 H20 119.419 no . . . C16 C21 H21 119.544 no . . . C20 C21 H21 119.547 no . . . C22 C23 H23 119.287 no . . . C24 C23 H23 119.280 no . . . C23 C24 H24 119.020 no . . . C25 C24 H24 119.039 no . . . C25 C26 H26 119.308 no . . . C27 C26 H26 119.295 no . . . C22 C27 H27 119.136 no . . . C26 C27 H27 119.133 no . . . C28 C29 H29 119.311 no . . . C30 C29 H29 119.312 no . . . C29 C30 H30 120.015 no . . . C31 C30 H30 120.000 no . . . C30 C31 H31 120.370 no . . . C32 C31 H31 120.364 no . . . C31 C32 H32 119.611 no . . . C33 C32 H32 119.593 no . . . C28 C33 H33 119.275 no . . . C32 C33 H33 119.289 no . . . C34 C35 H35 120.111 no . . . C36 C35 H35 120.113 no . . . C34 C38 H38 119.952 no . . . C37 C38 H38 119.950 no . . . C39 C40 H40 120.637 no . . . C41 C40 H40 120.642 no . . . C40 C41 H41 120.183 no . . . C42 C41 H41 120.183 no . . . C41 C42 H42 120.833 no . . . C43 C42 H42 120.817 no . . . N5 C43 H43 118.421 no . . . C42 C43 H43 118.416 no . . . N6 C45 H45 118.826 no . . . C46 C45 H45 118.822 no . . . C45 C46 H46 120.521 no . . . C47 C46 H46 120.541 no . . . C46 C47 H47 120.500 no . . . C48 C47 H47 120.515 no . . . C44 C48 H48 120.518 no . . . C47 C48 H48 120.509 no . . . C49 C50 H50 119.814 no . . . C51 C50 H50 119.815 no . . . C50 C51 H51 118.844 no . . . C52 C51 H51 118.847 no . . . C52 C53 H53 119.313 no . . . C54 C53 H53 119.334 no . . . C49 C54 H54 119.457 no . . . C53 C54 H54 119.466 no . . . C55 C56 H56 119.275 no . . . C57 C56 H56 119.305 no . . . C56 C57 H57 119.354 no . . . C58 C57 H57 119.375 no . . . C58 C59 H59 119.392 no . . . C60 C59 H59 119.390 no . . . C55 C60 H60 119.265 no . . . C59 C60 H60 119.272 no . . . C61 C62 H62 119.728 no . . . C63 C62 H62 119.740 no . . . C62 C63 H63 119.726 no . . . C64 C63 H63 119.736 no . . . C63 C64 H64 120.232 no . . . C65 C64 H64 120.255 no . . . C64 C65 H65 119.878 no . . . C66 C65 H65 119.891 no . . . C61 C66 H66 119.523 no . . . C65 C66 H66 119.525 no . . . O1 C67 H67A 109.470 no . . . O1 C67 H67B 109.476 no . . . O1 C67 H67C 109.462 no . . . H67A C67 H67B 109.468 no . . . H67A C67 H67C 109.472 no . . . H67B C67 H67C 109.479 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N1 Co1 N2 C11 -4.7(2) no . . . . N1 Co1 N2 C12 -178.4(3) no . . . . N2 Co1 N1 C3 179.7(3) no . . . . N2 Co1 N1 C4 3.9(3) no . . . . N1 Co1 N3 C6 -1.4(2) no . . . . N1 Co1 N3 C10 178.5(3) no . . . . N3 Co1 N1 C3 0.6(3) no . . . . N3 Co1 N1 C4 -175.3(3) no . . . . N1 Co1 N5 C39 176.58(18) no . . . . N1 Co1 N5 C43 3.0(3) no . . . . N5 Co1 N1 C3 93.9(3) no . . . . N5 Co1 N1 C4 -81.9(3) no . . . . N1 Co1 N6 C44 178.33(17) no . . . . N1 Co1 N6 C45 3.2(3) no . . . . N6 Co1 N1 C3 -86.1(3) no . . . . N6 Co1 N1 C4 98.1(3) no . . . . N2 Co1 N4 C36 -84.0(2) no . . . . N2 Co1 N4 C37 94.2(2) no . . . . N4 Co1 N2 C11 174.01(19) no . . . . N4 Co1 N2 C12 0.2(3) no . . . . N2 Co1 N5 C39 95.9(2) no . . . . N2 Co1 N5 C43 -77.7(3) no . . . . N5 Co1 N2 C11 95.7(2) no . . . . N5 Co1 N2 C12 -78.1(3) no . . . . N2 Co1 N6 C44 -99.33(19) no . . . . N2 Co1 N6 C45 85.5(3) no . . . . N6 Co1 N2 C11 -106.2(2) no . . . . N6 Co1 N2 C12 80.0(3) no . . . . N3 Co1 N4 C36 94.7(2) no . . . . N3 Co1 N4 C37 -87.1(2) no . . . . N4 Co1 N3 C6 179.9(2) no . . . . N4 Co1 N3 C10 -0.2(3) no . . . . N3 Co1 N5 C39 -101.6(2) no . . . . N3 Co1 N5 C43 84.9(3) no . . . . N5 Co1 N3 C6 -100.7(2) no . . . . N5 Co1 N3 C10 79.2(3) no . . . . N3 Co1 N6 C44 97.66(19) no . . . . N3 Co1 N6 C45 -77.5(3) no . . . . N6 Co1 N3 C6 101.2(2) no . . . . N6 Co1 N3 C10 -78.9(3) no . . . . N4 Co1 N5 C39 -2.84(18) no . . . . N4 Co1 N5 C43 -176.4(3) no . . . . N5 Co1 N4 C36 1.67(19) no . . . . N5 Co1 N4 C37 179.9(3) no . . . . N4 Co1 N6 C44 -2.25(17) no . . . . N4 Co1 N6 C45 -177.4(3) no . . . . N6 Co1 N4 C36 -178.6(3) no . . . . N6 Co1 N4 C37 -0.30(19) no . . . . N5 Co1 N6 C44 -1.6(4) no . . . . N5 Co1 N6 C45 -176.8(3) no . . . . N6 Co1 N5 C39 -3.5(5) no . . . . N6 Co1 N5 C43 -177.1(2) no . . . . Co1 N1 C3 C2 -176.9(3) no . . . . Co1 N1 C3 C6 0.3(4) no . . . . Co1 N1 C4 C5 176.3(3) no . . . . Co1 N1 C4 C11 -2.3(4) no . . . . C3 N1 C4 C5 0.6(6) no . . . . C3 N1 C4 C11 -178.1(3) no . . . . C4 N1 C3 C2 -1.1(6) no . . . . C4 N1 C3 C6 176.1(3) no . . . . Co1 N2 C11 C4 4.7(4) no . . . . Co1 N2 C11 C15 -173.9(3) no . . . . Co1 N2 C12 C13 172.8(3) no . . . . C11 N2 C12 C13 -0.7(6) no . . . . C12 N2 C11 C4 179.1(3) no . . . . C12 N2 C11 C15 0.5(5) no . . . . Co1 N3 C6 C3 1.9(4) no . . . . Co1 N3 C6 C7 -179.9(3) no . . . . Co1 N3 C10 C9 -179.5(3) no . . . . C6 N3 C10 C9 0.5(6) no . . . . C10 N3 C6 C3 -178.0(3) no . . . . C10 N3 C6 C7 0.1(6) no . . . . Co1 N4 C36 C35 177.8(2) no . . . . Co1 N4 C36 C39 -0.3(4) no . . . . Co1 N4 C37 C38 -176.3(2) no . . . . Co1 N4 C37 C44 2.6(4) no . . . . C36 N4 C37 C38 2.0(5) no . . . . C36 N4 C37 C44 -179.1(3) no . . . . C37 N4 C36 C35 -0.4(5) no . . . . C37 N4 C36 C39 -178.6(3) no . . . . Co1 N5 C39 C36 3.5(4) no . . . . Co1 N5 C39 C40 -176.0(3) no . . . . Co1 N5 C43 C42 174.3(2) no . . . . C39 N5 C43 C42 1.0(5) no . . . . C43 N5 C39 C36 177.8(3) no . . . . C43 N5 C39 C40 -1.7(5) no . . . . Co1 N6 C44 C37 4.1(4) no . . . . Co1 N6 C44 C48 -176.7(2) no . . . . Co1 N6 C45 C46 176.2(2) no . . . . C44 N6 C45 C46 1.3(5) no . . . . C45 N6 C44 C37 179.9(3) no . . . . C45 N6 C44 C48 -0.9(5) no . . . . C2 C1 C5 C4 -0.2(6) no . . . . C5 C1 C2 C3 -0.4(6) no . . . . C2 C1 C16 C17 -140.7(4) no . . . . C2 C1 C16 C21 40.6(5) no . . . . C16 C1 C2 C3 179.5(3) no . . . . C5 C1 C16 C17 39.1(6) no . . . . C5 C1 C16 C21 -139.6(4) no . . . . C16 C1 C5 C4 180.0(3) no . . . . C1 C2 C3 N1 1.0(6) no . . . . C1 C2 C3 C6 -175.7(4) no . . . . N1 C3 C6 N3 -1.5(5) no . . . . N1 C3 C6 C7 -179.5(3) no . . . . C2 C3 C6 N3 175.5(4) no . . . . C2 C3 C6 C7 -2.6(6) no . . . . N1 C4 C5 C1 0.1(6) no . . . . N1 C4 C11 N2 -1.7(5) no . . . . N1 C4 C11 C15 176.8(3) no . . . . C5 C4 C11 N2 179.7(4) no . . . . C5 C4 C11 C15 -1.8(6) no . . . . C11 C4 C5 C1 178.5(4) no . . . . N3 C6 C7 C8 -1.1(6) no . . . . C3 C6 C7 C8 176.8(3) no . . . . C6 C7 C8 C9 1.6(6) no . . . . C7 C8 C9 C10 -1.0(6) no . . . . C8 C9 C10 N3 0.0(6) no . . . . N2 C11 C15 C14 -0.5(6) no . . . . C4 C11 C15 C14 -179.0(4) no . . . . N2 C12 C13 C14 0.9(6) no . . . . C12 C13 C14 C15 -0.9(6) no . . . . C13 C14 C15 C11 0.7(6) no . . . . C1 C16 C17 C18 -178.8(3) no . . . . C1 C16 C21 C20 179.0(3) no . . . . C17 C16 C21 C20 0.3(6) no . . . . C21 C16 C17 C18 -0.1(6) no . . . . C16 C17 C18 C19 -0.2(6) no . . . . C17 C18 C19 C20 0.3(6) no . . . . C17 C18 C19 C22 -179.8(3) no . . . . C18 C19 C20 C21 -0.2(6) no . . . . C18 C19 C22 C23 -37.3(5) no . . . . C18 C19 C22 C27 141.8(4) no . . . . C20 C19 C22 C23 142.5(4) no . . . . C20 C19 C22 C27 -38.3(5) no . . . . C22 C19 C20 C21 180.0(3) no . . . . C19 C20 C21 C16 -0.1(6) no . . . . C19 C22 C23 C24 178.8(3) no . . . . C19 C22 C27 C26 -178.8(3) no . . . . C23 C22 C27 C26 0.4(6) no . . . . C27 C22 C23 C24 -0.4(6) no . . . . C22 C23 C24 C25 0.2(6) no . . . . C23 C24 C25 C26 -0.1(6) no . . . . C23 C24 C25 C28 179.1(3) no . . . . C24 C25 C26 C27 0.1(6) no . . . . C24 C25 C28 C29 -23.8(6) no . . . . C24 C25 C28 C33 159.9(4) no . . . . C26 C25 C28 C29 155.4(4) no . . . . C26 C25 C28 C33 -20.9(6) no . . . . C28 C25 C26 C27 -179.1(3) no . . . . C25 C26 C27 C22 -0.3(6) no . . . . C25 C28 C29 C30 -176.5(3) no . . . . C25 C28 C33 C32 174.6(4) no . . . . C29 C28 C33 C32 -1.7(6) no . . . . C33 C28 C29 C30 -0.1(6) no . . . . C28 C29 C30 C31 1.9(6) no . . . . C29 C30 C31 C32 -1.9(7) no . . . . C30 C31 C32 C33 0.1(7) no . . . . C31 C32 C33 C28 1.8(7) no . . . . C35 C34 C38 C37 -0.1(5) no . . . . C38 C34 C35 C36 1.6(5) no . . . . C35 C34 C49 C50 -149.1(4) no . . . . C35 C34 C49 C54 31.9(5) no . . . . C49 C34 C35 C36 -178.4(3) no . . . . C38 C34 C49 C50 30.9(5) no . . . . C38 C34 C49 C54 -148.1(3) no . . . . C49 C34 C38 C37 179.9(3) no . . . . C34 C35 C36 N4 -1.4(6) no . . . . C34 C35 C36 C39 176.5(3) no . . . . N4 C36 C39 N5 -2.2(5) no . . . . N4 C36 C39 C40 177.2(3) no . . . . C35 C36 C39 N5 179.7(3) no . . . . C35 C36 C39 C40 -0.9(6) no . . . . N4 C37 C38 C34 -1.7(5) no . . . . N4 C37 C44 N6 -4.5(5) no . . . . N4 C37 C44 C48 176.3(3) no . . . . C38 C37 C44 N6 174.3(3) no . . . . C38 C37 C44 C48 -4.8(6) no . . . . C44 C37 C38 C34 179.5(3) no . . . . N5 C39 C40 C41 1.2(6) no . . . . C36 C39 C40 C41 -178.2(3) no . . . . C39 C40 C41 C42 -0.1(6) no . . . . C40 C41 C42 C43 -0.5(6) no . . . . C41 C42 C43 N5 0.1(6) no . . . . N6 C44 C48 C47 0.1(5) no . . . . C37 C44 C48 C47 179.2(3) no . . . . N6 C45 C46 C47 -0.7(6) no . . . . C45 C46 C47 C48 -0.2(5) no . . . . C46 C47 C48 C44 0.5(5) no . . . . C34 C49 C50 C51 -179.7(3) no . . . . C34 C49 C54 C53 178.9(3) no . . . . C50 C49 C54 C53 -0.1(6) no . . . . C54 C49 C50 C51 -0.6(5) no . . . . C49 C50 C51 C52 0.4(6) no . . . . C50 C51 C52 C53 0.6(6) no . . . . C50 C51 C52 C55 -175.8(3) no . . . . C51 C52 C53 C54 -1.4(5) no . . . . C51 C52 C55 C56 34.5(5) no . . . . C51 C52 C55 C60 -147.5(4) no . . . . C53 C52 C55 C56 -141.8(4) no . . . . C53 C52 C55 C60 36.2(6) no . . . . C55 C52 C53 C54 175.1(3) no . . . . C52 C53 C54 C49 1.1(6) no . . . . C52 C55 C56 C57 179.4(3) no . . . . C52 C55 C60 C59 -180.0(4) no . . . . C56 C55 C60 C59 -2.0(6) no . . . . C60 C55 C56 C57 1.4(6) no . . . . C55 C56 C57 C58 0.7(6) no . . . . C56 C57 C58 C59 -2.2(6) no . . . . C56 C57 C58 C61 174.2(3) no . . . . C57 C58 C59 C60 1.6(6) no . . . . C57 C58 C61 C62 31.6(6) no . . . . C57 C58 C61 C66 -145.5(4) no . . . . C59 C58 C61 C62 -152.0(4) no . . . . C59 C58 C61 C66 30.8(6) no . . . . C61 C58 C59 C60 -174.8(4) no . . . . C58 C59 C60 C55 0.5(7) no . . . . C58 C61 C62 C63 -177.9(4) no . . . . C58 C61 C66 C65 179.0(4) no . . . . C62 C61 C66 C65 1.8(6) no . . . . C66 C61 C62 C63 -0.7(6) no . . . . C61 C62 C63 C64 -0.4(6) no . . . . C62 C63 C64 C65 0.3(7) no . . . . C63 C64 C65 C66 0.8(7) no . . . . C64 C65 C66 C61 -1.9(7) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 N1 C1 2.768(6) no . . N1 C43 3.381(6) no . . N1 C45 3.491(6) no . . N2 C14 2.777(5) no . . N2 C39 3.558(5) no . . N2 C43 3.531(5) no . . N3 C8 2.793(6) no . . N3 C45 3.596(6) no . . N4 C10 3.255(6) no . . N4 C12 3.215(5) no . . N4 C34 2.794(6) no . . N5 C11 3.553(5) no . . N5 C12 3.493(5) no . . N5 C41 2.776(6) no . . N6 C10 3.552(5) no . . N6 C47 2.772(6) no . . C2 C4 2.751(6) no . . C2 C7 3.092(5) no . . C2 C21 3.011(6) no . . C3 C5 2.750(5) no . . C5 C15 3.106(6) no . . C5 C17 3.044(6) no . . C6 C9 2.716(6) no . . C7 C10 2.730(7) no . . C11 C13 2.748(6) no . . C12 C15 2.738(6) no . . C16 C19 2.822(6) no . . C17 C20 2.773(6) no . . C18 C21 2.767(6) no . . C18 C23 3.036(6) no . . C20 C27 3.036(6) no . . C22 C25 2.846(6) no . . C23 C26 2.753(6) no . . C24 C27 2.748(5) no . . C24 C29 2.976(6) no . . C26 C33 2.994(6) no . . C28 C31 2.811(7) no . . C29 C32 2.748(7) no . . C30 C33 2.763(6) no . . C35 C37 2.748(6) no . . C35 C40 3.054(6) no . . C35 C54 3.018(6) no . . C36 C38 2.742(6) no . . C38 C48 3.040(6) no . . C38 C50 2.967(6) no . . C39 C42 2.737(6) no . . C40 C43 2.722(7) no . . C44 C46 2.730(6) no . . C45 C48 2.730(6) no . . C49 C52 2.833(6) no . . C50 C53 2.771(6) no . . C51 C54 2.752(6) no . . C51 C56 2.988(6) no . . C53 C60 3.056(7) no . . C55 C58 2.833(6) no . . C56 C59 2.753(6) no . . C57 C60 2.754(5) no . . C57 C62 2.994(6) no . . C59 C66 2.997(7) no . . C61 C64 2.792(7) no . . C62 C65 2.758(7) no . . C63 C66 2.752(6) no . . F1 C17 3.538(5) no . 2_756 F1 C45 3.447(6) no . . F2 O1 2.813(7) no . . F2 C5 3.282(5) no . 2_756 F2 C17 3.323(5) no . 2_756 F2 C62 3.581(5) no . 2_656 F2 C67 3.439(7) no . . F3 C13 3.467(5) no . 4_554 F3 C14 3.384(6) no . 4_554 F3 C27 3.502(5) no . 3_756 F3 C64 3.348(6) no . 4_654 F4 C26 3.331(5) no . 3_756 F4 C45 3.405(6) no . . F4 C46 3.247(6) no . . F5 C9 3.449(7) no . . F5 C10 2.987(6) no . . F5 C30 3.590(6) no . 1_455 F6 C8 3.152(5) no . 3_656 F6 C9 3.502(6) no . 3_656 F6 C29 3.348(6) no . 1_455 F6 C30 3.574(6) no . 1_455 F6 C40 3.414(6) no . 2_656 F7 C29 3.562(5) no . 1_455 F7 C40 3.168(6) no . 2_656 F7 C41 3.133(6) no . 2_656 F7 C48 3.435(6) no . 2_646 F7 C50 3.472(6) no . . F8 C34 3.470(5) no . . F8 C35 3.578(5) no . 2_656 F8 C37 3.569(5) no . . F8 C38 3.009(5) no . . F8 C40 3.310(5) no . 2_656 F8 C50 3.318(6) no . . O1 F2 2.813(7) no . . O1 C42 3.513(7) no . 1_565 O1 C43 3.218(7) no . 1_565 O1 C57 3.370(6) no . 2_656 C5 F2 3.282(5) no . 2_746 C6 C56 3.572(6) no . 2_646 C6 C57 3.407(6) no . 2_646 C7 C25 3.536(6) no . 3_756 C7 C26 3.359(6) no . 3_756 C7 C28 3.598(6) no . 3_756 C7 C56 3.561(6) no . 2_646 C7 C57 3.257(6) no . 2_646 C7 C58 3.343(6) no . 2_646 C8 F6 3.152(5) no . 3_656 C8 C28 3.293(6) no . 3_756 C8 C29 3.321(6) no . 3_756 C9 F5 3.449(7) no . . C9 F6 3.502(6) no . 3_656 C9 C29 3.550(6) no . 3_756 C9 C30 3.499(6) no . 3_756 C9 C31 3.526(7) no . 3_756 C10 F5 2.987(6) no . . C12 C23 3.454(6) no . 2_756 C12 C24 3.528(6) no . 2_756 C13 F3 3.467(5) no . 4_555 C13 C22 3.523(6) no . 2_756 C13 C26 3.582(6) no . 2_756 C13 C27 3.379(6) no . 2_756 C13 C61 3.413(6) no . 3_657 C13 C66 3.565(6) no . 3_657 C14 F3 3.384(6) no . 4_555 C14 C63 3.515(6) no . 3_657 C14 C64 3.502(6) no . 3_657 C16 C67 3.496(7) no . 2_746 C17 F1 3.538(5) no . 2_746 C17 F2 3.323(5) no . 2_746 C20 C65 3.556(6) no . 4_654 C21 C63 3.491(6) no . 2_646 C22 C13 3.523(6) no . 2_746 C23 C12 3.454(6) no . 2_746 C23 C44 3.574(5) no . 2_746 C24 C12 3.528(6) no . 2_746 C24 C44 3.462(5) no . 2_746 C24 C48 3.569(5) no . 2_746 C25 C7 3.536(6) no . 3_756 C26 F4 3.331(5) no . 3_756 C26 C7 3.359(6) no . 3_756 C26 C13 3.582(6) no . 2_746 C27 F3 3.502(5) no . 3_756 C27 C13 3.379(6) no . 2_746 C28 C7 3.598(6) no . 3_756 C28 C8 3.293(6) no . 3_756 C29 F6 3.348(6) no . 1_655 C29 F7 3.562(5) no . 1_655 C29 C8 3.321(6) no . 3_756 C29 C9 3.550(6) no . 3_756 C30 F5 3.590(6) no . 1_655 C30 F6 3.574(6) no . 1_655 C30 C9 3.499(6) no . 3_756 C31 C9 3.526(7) no . 3_756 C32 C53 3.462(7) no . 4_644 C34 F8 3.470(5) no . . C35 F8 3.578(5) no . 2_646 C37 F8 3.569(5) no . . C38 F8 3.009(5) no . . C40 F6 3.414(6) no . 2_646 C40 F7 3.168(6) no . 2_646 C40 F8 3.310(5) no . 2_646 C40 B2 3.519(8) no . 2_646 C41 F7 3.133(6) no . 2_646 C41 C47 3.579(6) no . 1_545 C42 O1 3.513(7) no . 1_545 C42 C47 3.444(6) no . 1_545 C43 O1 3.218(7) no . 1_545 C43 C56 3.540(6) no . 2_646 C44 C23 3.574(5) no . 2_756 C44 C24 3.462(5) no . 2_756 C45 F1 3.447(6) no . . C45 F4 3.405(6) no . . C46 F4 3.247(6) no . . C46 C56 3.562(6) no . 2_656 C47 C41 3.579(6) no . 1_565 C47 C42 3.444(6) no . 1_565 C47 C52 3.526(6) no . 2_656 C47 C56 3.545(6) no . 2_656 C48 F7 3.435(6) no . 2_656 C48 C24 3.569(5) no . 2_756 C50 F7 3.472(6) no . . C50 F8 3.318(6) no . . C52 C47 3.526(6) no . 2_646 C53 C32 3.462(7) no . 4_445 C56 C6 3.572(6) no . 2_656 C56 C7 3.561(6) no . 2_656 C56 C43 3.540(6) no . 2_656 C56 C46 3.562(6) no . 2_646 C56 C47 3.545(6) no . 2_646 C57 O1 3.370(6) no . 2_646 C57 C6 3.407(6) no . 2_656 C57 C7 3.257(6) no . 2_656 C58 C7 3.343(6) no . 2_656 C61 C13 3.413(6) no . 3_657 C62 F2 3.581(5) no . 2_646 C63 C14 3.515(6) no . 3_657 C63 C21 3.491(6) no . 2_656 C64 F3 3.348(6) no . 4_455 C64 C14 3.502(6) no . 3_657 C65 C20 3.556(6) no . 4_455 C66 C13 3.565(6) no . 3_657 C67 F2 3.439(7) no . . C67 C16 3.496(7) no . 2_756 B2 C40 3.519(8) no . 2_656 Co1 H10 3.1193 no . . Co1 H12 3.1251 no . . Co1 H43 3.2273 no . . Co1 H45 3.2644 no . . N1 H2 3.2077 no . . N1 H5 3.2140 no . . N1 H43 2.9276 no . . N1 H45 3.0521 no . . N2 H13 3.2438 no . . N2 H15 3.2453 no . . N2 H43 3.5563 no . . N3 H7 3.2408 no . . N3 H9 3.2181 no . . N4 H10 2.7823 no . . N4 H12 2.7415 no . . N4 H35 3.2281 no . . N4 H38 3.2286 no . . N5 H12 3.5437 no . . N5 H40 3.2331 no . . N5 H42 3.2321 no . . N6 H10 3.5386 no . . N6 H46 3.2155 no . . N6 H48 3.2274 no . . C1 H17 2.6694 no . . C1 H21 2.6419 no . . C2 H5 3.2485 no . . C2 H7 2.8428 no . . C2 H21 2.7661 no . . C3 H7 2.7268 no . . C3 H43 3.3921 no . . C3 H45 3.3641 no . . C4 H15 2.7320 no . . C4 H43 3.1583 no . . C5 H2 3.2464 no . . C5 H15 2.8569 no . . C5 H17 2.8218 no . . C6 H2 2.7578 no . . C6 H8 3.2402 no . . C6 H10 3.1547 no . . C7 H2 2.8497 no . . C7 H9 3.2163 no . . C8 H10 3.2238 no . . C9 H7 3.2163 no . . C10 H8 3.2385 no . . C11 H5 2.7777 no . . C11 H12 3.1632 no . . C11 H14 3.2266 no . . C11 H43 3.4914 no . . C12 H14 3.2257 no . . C13 H15 3.2433 no . . C14 H12 3.2157 no . . C15 H5 2.8698 no . . C15 H13 3.2456 no . . C16 H2 2.6626 no . . C16 H5 2.6726 no . . C16 H18 3.2508 no . . C16 H20 3.2508 no . . C17 H5 2.8220 no . . C17 H21 3.2418 no . . C18 H20 3.2410 no . . C18 H23 2.7950 no . . C19 H17 3.2646 no . . C19 H21 3.2539 no . . C19 H23 2.6611 no . . C19 H27 2.6685 no . . C20 H18 3.2407 no . . C20 H27 2.7963 no . . C21 H2 2.7819 no . . C21 H17 3.2438 no . . C22 H18 2.6712 no . . C22 H20 2.6514 no . . C22 H24 3.2543 no . . C22 H26 3.2552 no . . C23 H18 2.7957 no . . C23 H27 3.2244 no . . C24 H26 3.2229 no . . C24 H29 2.6718 no . . C25 H23 3.2529 no . . C25 H27 3.2576 no . . C25 H29 2.6605 no . . C25 H33 2.6769 no . . C26 H24 3.2218 no . . C26 H33 2.7180 no . . C27 H20 2.7950 no . . C27 H23 3.2237 no . . C28 H24 2.6664 no . . C28 H26 2.6733 no . . C28 H30 3.2749 no . . C28 H32 3.2438 no . . C29 H24 2.6812 no . . C29 H31 3.2370 no . . C29 H33 3.2286 no . . C30 H32 3.2203 no . . C31 H29 3.2283 no . . C31 H33 3.2351 no . . C32 H30 3.2241 no . . C33 H26 2.7012 no . . C33 H29 3.2260 no . . C33 H31 3.2406 no . . C34 H50 2.6648 no . . C34 H54 2.6646 no . . C35 H38 3.2361 no . . C35 H40 2.7854 no . . C35 H54 2.7537 no . . C36 H10 3.2717 no . . C36 H12 3.0696 no . . C36 H40 2.7194 no . . C37 H10 3.1388 no . . C37 H12 3.1816 no . . C37 H48 2.7151 no . . C38 H35 3.2372 no . . C38 H48 2.7692 no . . C38 H50 2.7031 no . . C39 H12 3.4867 no . . C39 H35 2.7417 no . . C39 H41 3.2327 no . . C39 H43 3.1496 no . . C40 H35 2.7917 no . . C40 H42 3.2380 no . . C41 H43 3.2057 no . . C42 H40 3.2342 no . . C43 H41 3.2188 no . . C44 H10 3.5040 no . . C44 H38 2.7261 no . . C44 H45 3.1543 no . . C44 H47 3.2308 no . . C45 H47 3.2320 no . . C46 H48 3.2373 no . . C47 H45 3.2232 no . . C48 H38 2.7688 no . . C48 H46 3.2368 no . . C49 H35 2.6851 no . . C49 H38 2.6410 no . . C49 H51 3.2416 no . . C49 H53 3.2583 no . . C50 H38 2.6922 no . . C50 H54 3.2420 no . . C51 H53 3.2276 no . . C51 H56 2.7163 no . . C52 H50 3.2649 no . . C52 H54 3.2543 no . . C52 H56 2.6337 no . . C52 H60 2.6873 no . . C53 H51 3.2240 no . . C53 H60 2.8269 no . . C54 H35 2.7773 no . . C54 H50 3.2445 no . . C55 H51 2.6551 no . . C55 H53 2.6609 no . . C55 H57 3.2583 no . . C55 H59 3.2530 no . . C56 H51 2.7407 no . . C56 H60 3.2276 no . . C57 H59 3.2233 no . . C57 H62 2.7360 no . . C58 H56 3.2463 no . . C58 H60 3.2497 no . . C58 H62 2.6631 no . . C58 H66 2.6520 no . . C59 H57 3.2226 no . . C59 H66 2.7229 no . . C60 H53 2.8001 no . . C60 H56 3.2255 no . . C61 H57 2.6593 no . . C61 H59 2.6675 no . . C61 H63 3.2481 no . . C61 H65 3.2470 no . . C62 H57 2.7080 no . . C62 H64 3.2368 no . . C62 H66 3.2265 no . . C63 H65 3.2176 no . . C64 H62 3.2328 no . . C64 H66 3.2287 no . . C65 H63 3.2163 no . . C66 H59 2.7502 no . . C66 H62 3.2265 no . . C66 H64 3.2351 no . . H1 H67A 2.7764 no . . H1 H67B 2.1914 no . . H1 H67C 2.3588 no . . H2 H7 2.3404 no . . H2 H21 2.3977 no . . H5 H15 2.3612 no . . H5 H17 2.4579 no . . H7 H8 2.3393 no . . H8 H9 2.3108 no . . H9 H10 2.3051 no . . H12 H13 2.3222 no . . H13 H14 2.3208 no . . H14 H15 2.3251 no . . H17 H18 2.3066 no . . H18 H23 2.4071 no . . H20 H21 2.2933 no . . H20 H27 2.4037 no . . H23 H24 2.2818 no . . H24 H29 2.1633 no . . H26 H27 2.2935 no . . H26 H33 2.2164 no . . H29 H30 2.3111 no . . H30 H31 2.3104 no . . H31 H32 2.3156 no . . H32 H33 2.2915 no . . H35 H40 2.2636 no . . H35 H54 2.3366 no . . H38 H48 2.2405 no . . H38 H50 2.2493 no . . H40 H41 2.3353 no . . H41 H42 2.3173 no . . H42 H43 2.3086 no . . H45 H46 2.3019 no . . H46 H47 2.3352 no . . H47 H48 2.3301 no . . H50 H51 2.2880 no . . H51 H56 2.3216 no . . H53 H54 2.2970 no . . H53 H60 2.3943 no . . H56 H57 2.2877 no . . H57 H62 2.2618 no . . H59 H60 2.2979 no . . H59 H66 2.3092 no . . H62 H63 2.3061 no . . H63 H64 2.3070 no . . H64 H65 2.3065 no . . H65 H66 2.3090 no . . F1 H17 2.7425 no . 2_756 F1 H18 3.5323 no . 2_756 F1 H26 3.2266 no . 3_756 F1 H27 3.5166 no . 3_756 F1 H45 2.5585 no . . F1 H67B 3.1127 no . 2_746 F2 H1 1.786(3) no . . F2 H5 2.3565 no . 2_756 F2 H15 2.7707 no . 2_756 F2 H17 2.7720 no . 2_756 F2 H62 2.7616 no . 2_656 F2 H67B 3.3150 no . . F2 H67C 3.5226 no . . F3 H13 2.9313 no . 4_554 F3 H14 2.7412 no . 4_554 F3 H15 2.8600 no . 2_756 F3 H26 3.5661 no . 3_756 F3 H27 2.9115 no . 3_756 F3 H62 3.4450 no . 2_656 F3 H64 2.6375 no . 4_654 F4 H1 3.098(3) no . . F4 H13 2.7234 no . 4_554 F4 H26 2.7315 no . 3_756 F4 H33 3.0114 no . 3_756 F4 H45 2.8845 no . . F4 H46 2.5901 no . . F4 H62 3.1267 no . 2_656 F5 H9 3.1011 no . . F5 H10 2.1508 no . . F5 H29 3.2995 no . 1_455 F5 H30 2.8710 no . 1_455 F5 H50 3.5846 no . 2_646 F6 H8 2.3691 no . 3_656 F6 H9 3.0795 no . 3_656 F6 H29 2.8910 no . 1_455 F6 H30 3.3360 no . 1_455 F6 H31 3.0065 no . 3_756 F6 H40 2.6063 no . 2_656 F6 H41 3.3848 no . 2_656 F7 H24 3.4018 no . 1_455 F7 H29 2.6902 no . 1_455 F7 H38 3.3534 no . 2_646 F7 H40 2.7328 no . 2_656 F7 H41 2.6589 no . 2_656 F7 H48 2.6651 no . 2_646 F7 H50 3.2304 no . . F8 H31 3.4888 no . 3_756 F8 H35 2.7560 no . 2_656 F8 H38 2.8376 no . . F8 H40 2.5187 no . 2_656 F8 H48 3.5177 no . . F8 H50 2.5696 no . . O1 H42 3.0703 no . 1_565 O1 H43 2.4408 no . 1_565 O1 H46 3.4949 no . . O1 H57 2.5463 no . 2_656 O1 H62 3.0858 no . 2_656 N2 H18 3.3397 no . 2_756 N3 H51 3.4184 no . 2_646 N5 H51 3.2087 no . 2_646 N5 H56 3.1712 no . 2_646 N6 H18 3.5043 no . 2_756 N6 H23 3.0160 no . 2_756 N6 H32 3.5124 no . 3_756 C1 H67A 3.5841 no . 1_545 C1 H67B 3.5133 no . 2_746 C1 H67C 3.3679 no . 2_746 C2 H57 3.2197 no . 2_646 C3 H26 3.5958 no . 3_756 C3 H57 3.2507 no . 2_646 C4 H67A 3.1603 no . 1_545 C5 H67A 2.9828 no . 1_545 C5 H67B 3.5033 no . 1_545 C5 H67B 3.1985 no . 2_746 C5 H67C 3.5698 no . 2_746 C6 H26 3.3819 no . 3_756 C6 H57 3.3781 no . 2_646 C7 H26 3.1921 no . 3_756 C7 H57 3.5058 no . 2_646 C8 H29 3.5229 no . 3_756 C9 H30 3.4519 no . 1_455 C9 H51 3.3766 no . 2_646 C10 H51 2.9565 no . 2_646 C11 H18 3.1775 no . 2_756 C11 H67A 3.5212 no . 1_545 C12 H59 3.3727 no . 3_657 C14 H63 2.9398 no . 1_655 C15 H18 3.5092 no . 2_756 C15 H63 3.0580 no . 1_655 C16 H63 3.4489 no . 2_646 C16 H67B 3.4941 no . 2_746 C16 H67C 2.6969 no . 2_746 C17 H63 3.4714 no . 2_646 C17 H67B 3.1552 no . 1_545 C17 H67C 2.9481 no . 2_746 C18 H63 3.4290 no . 2_646 C18 H67C 3.2693 no . 2_746 C19 H63 3.3644 no . 2_646 C19 H67C 3.3770 no . 2_746 C20 H20 3.1210 no . 3_756 C20 H21 3.2745 no . 3_756 C20 H63 3.3236 no . 2_646 C20 H64 3.4030 no . 2_646 C20 H64 3.3834 no . 4_654 C20 H65 3.2142 no . 4_654 C20 H67C 3.1330 no . 2_746 C21 H20 3.0104 no . 3_756 C21 H27 3.5751 no . 3_756 C21 H63 3.3679 no . 2_646 C21 H64 3.3660 no . 4_654 C21 H67C 2.7927 no . 2_746 C23 H12 3.3539 no . 2_746 C23 H41 3.1127 no . 2_756 C23 H42 3.0704 no . 2_756 C24 H12 3.0777 no . 2_746 C24 H41 2.9680 no . 2_756 C25 H7 3.3602 no . 3_756 C25 H8 3.5557 no . 3_756 C25 H12 3.3003 no . 2_746 C25 H13 3.5532 no . 2_746 C26 H7 3.0390 no . 3_756 C26 H13 3.0794 no . 2_746 C27 H7 3.4962 no . 3_756 C27 H13 3.1231 no . 2_746 C27 H21 3.4391 no . 3_756 C28 H8 3.3221 no . 3_756 C29 H8 3.0895 no . 3_756 C29 H9 3.4750 no . 3_756 C29 H38 3.3799 no . 2_746 C30 H9 3.4542 no . 1_655 C30 H9 3.1465 no . 3_756 C31 H9 3.2732 no . 3_756 C31 H53 3.0944 no . 4_644 C32 H53 2.9006 no . 4_644 C35 H60 3.5479 no . 3_657 C36 H59 3.4865 no . 3_657 C37 H24 3.0131 no . 2_756 C38 H24 3.0900 no . 2_756 C38 H29 3.3417 no . 2_756 C39 H51 3.1309 no . 2_646 C39 H59 3.2541 no . 3_657 C39 H66 3.4828 no . 3_657 C40 H50 3.4393 no . 2_646 C40 H51 3.4351 no . 2_646 C40 H59 3.1249 no . 3_657 C40 H66 3.1384 no . 3_657 C41 H23 3.5332 no . 2_746 C41 H47 3.1656 no . 1_545 C41 H66 2.8574 no . 3_657 C42 H23 3.3047 no . 2_746 C42 H47 3.0678 no . 1_545 C42 H56 3.0411 no . 2_646 C42 H65 3.1124 no . 3_657 C42 H66 2.9732 no . 3_657 C43 H51 3.5686 no . 2_646 C43 H56 2.6925 no . 2_646 C43 H65 3.2749 no . 3_657 C43 H66 3.3458 no . 3_657 C43 H67A 3.2657 no . 1_545 C44 H23 3.0804 no . 2_756 C44 H24 2.8567 no . 2_756 C44 H32 3.2906 no . 3_756 C45 H18 3.0943 no . 2_756 C45 H23 2.9889 no . 2_756 C45 H32 3.3903 no . 3_756 C45 H33 3.0700 no . 3_756 C46 H23 3.0411 no . 2_756 C46 H32 3.0859 no . 3_756 C46 H33 3.0236 no . 3_756 C46 H42 3.2986 no . 1_565 C46 H56 3.3738 no . 2_656 C47 H23 3.1151 no . 2_756 C47 H32 2.8558 no . 3_756 C47 H41 3.4214 no . 1_565 C47 H42 3.1899 no . 1_565 C47 H56 3.1711 no . 2_656 C48 H23 3.1402 no . 2_756 C48 H24 2.8471 no . 2_756 C48 H32 2.9658 no . 3_756 C48 H41 3.5219 no . 1_565 C49 H30 3.5328 no . 2_756 C50 H30 3.2467 no . 2_756 C50 H47 3.4605 no . 2_646 C51 H10 3.5563 no . 2_656 C51 H30 3.2659 no . 2_756 C51 H47 2.8780 no . 2_646 C52 H30 3.5730 no . 2_756 C52 H47 2.7940 no . 2_646 C53 H31 3.5998 no . 4_445 C53 H32 3.0679 no . 4_445 C53 H47 3.3239 no . 2_646 C53 H53 3.1992 no . 3_657 C53 H54 3.3716 no . 3_657 C54 H31 3.5843 no . 4_445 C54 H32 3.5813 no . 4_445 C54 H53 3.1004 no . 3_657 C54 H60 3.3532 no . 3_657 C55 H46 3.5933 no . 2_646 C55 H47 3.1210 no . 2_646 C56 H43 3.4090 no . 2_656 C56 H46 2.9581 no . 2_646 C56 H47 2.9250 no . 2_646 C57 H1 3.354(4) no . 2_646 C57 H7 3.2669 no . 2_656 C57 H43 3.5514 no . 2_656 C57 H46 3.2276 no . 2_646 C58 H7 3.0588 no . 2_656 C58 H13 3.4633 no . 3_657 C59 H7 3.5799 no . 2_656 C59 H8 3.4577 no . 2_656 C60 H8 3.4504 no . 2_656 C60 H54 3.4096 no . 3_657 C61 H2 3.2637 no . 2_656 C61 H7 3.1880 no . 2_656 C61 H13 3.2003 no . 3_657 C62 H1 3.439(5) no . 2_646 C62 H2 3.2022 no . 2_656 C62 H13 3.3861 no . 3_657 C62 H14 3.3489 no . 3_657 C63 H2 3.5739 no . 2_656 C63 H14 3.1801 no . 1_455 C63 H14 3.0974 no . 3_657 C63 H15 3.5290 no . 1_455 C64 H14 3.3448 no . 3_657 C64 H20 3.1195 no . 4_455 C65 H20 3.1555 no . 4_455 C65 H67A 3.3893 no . 3_667 C65 H67C 3.5828 no . 3_667 C66 H7 3.2550 no . 2_656 C67 H5 3.3868 no . 2_756 C67 H17 3.2153 no . 1_565 C67 H42 3.5346 no . 1_565 C67 H43 2.9213 no . 1_565 C67 H65 3.1001 no . 3_667 B1 H1 2.945(6) no . . B1 H5 3.4540 no . 2_756 B1 H13 3.3832 no . 4_554 B1 H15 3.3710 no . 2_756 B1 H17 3.3209 no . 2_756 B1 H26 3.3385 no . 3_756 B1 H27 3.5276 no . 3_756 B1 H45 3.2324 no . . B1 H46 3.4945 no . . B1 H62 3.2911 no . 2_656 B2 H10 3.3940 no . . B2 H29 3.1043 no . 1_455 B2 H30 3.5032 no . 1_455 B2 H31 3.5997 no . 3_756 B2 H40 2.7698 no . 2_656 B2 H41 3.5361 no . 2_656 B2 H50 3.4335 no . . H1 F2 1.786(3) no . . H1 F4 3.098(3) no . . H1 C57 3.354(4) no . 2_656 H1 C62 3.439(5) no . 2_656 H1 B1 2.945(6) no . . H1 H5 3.0601 no . 2_756 H1 H17 3.5141 no . 2_756 H1 H43 3.3845 no . 1_565 H1 H46 3.2220 no . . H1 H57 2.6161 no . 2_656 H1 H62 2.5136 no . 2_656 H2 C61 3.2637 no . 2_646 H2 C62 3.2022 no . 2_646 H2 C63 3.5739 no . 2_646 H2 H26 3.5013 no . 3_756 H2 H27 3.2798 no . 3_756 H2 H57 3.2130 no . 2_646 H2 H62 3.4276 no . 2_646 H5 F2 2.3565 no . 2_746 H5 C67 3.3868 no . 2_746 H5 B1 3.4540 no . 2_746 H5 H1 3.0601 no . 2_746 H5 H67A 2.9987 no . 1_545 H5 H67B 3.3990 no . 1_545 H5 H67B 2.8498 no . 2_746 H5 H67C 3.2475 no . 2_746 H7 C25 3.3602 no . 3_756 H7 C26 3.0390 no . 3_756 H7 C27 3.4962 no . 3_756 H7 C57 3.2669 no . 2_646 H7 C58 3.0588 no . 2_646 H7 C59 3.5799 no . 2_646 H7 C61 3.1880 no . 2_646 H7 C66 3.2550 no . 2_646 H7 H26 3.0495 no . 3_756 H7 H57 3.4608 no . 2_646 H7 H66 3.1428 no . 2_646 H8 F6 2.3691 no . 3_656 H8 C25 3.5557 no . 3_756 H8 C28 3.3221 no . 3_756 H8 C29 3.0895 no . 3_756 H8 C59 3.4577 no . 2_646 H8 C60 3.4504 no . 2_646 H8 H29 3.0488 no . 3_756 H8 H40 3.5175 no . 4_544 H8 H41 3.3950 no . 4_544 H9 F5 3.1011 no . . H9 F6 3.0795 no . 3_656 H9 C29 3.4750 no . 3_756 H9 C30 3.4542 no . 1_455 H9 C30 3.1465 no . 3_756 H9 C31 3.2732 no . 3_756 H9 H30 2.6953 no . 1_455 H9 H30 3.3664 no . 3_756 H9 H31 3.5016 no . 1_455 H9 H31 3.5408 no . 3_756 H9 H51 3.5657 no . 2_646 H10 F5 2.1508 no . . H10 C51 3.5563 no . 2_646 H10 B2 3.3940 no . . H10 H51 2.8772 no . 2_646 H12 C23 3.3539 no . 2_756 H12 C24 3.0777 no . 2_756 H12 C25 3.3003 no . 2_756 H12 H24 3.2833 no . 2_756 H12 H59 3.0083 no . 3_657 H13 F3 2.9313 no . 4_555 H13 F4 2.7234 no . 4_555 H13 C25 3.5532 no . 2_756 H13 C26 3.0794 no . 2_756 H13 C27 3.1231 no . 2_756 H13 C58 3.4633 no . 3_657 H13 C61 3.2003 no . 3_657 H13 C62 3.3861 no . 3_657 H13 B1 3.3832 no . 4_555 H13 H26 3.2666 no . 2_756 H13 H27 3.3382 no . 2_756 H13 H59 3.4381 no . 3_657 H13 H62 3.5557 no . 3_657 H14 F3 2.7412 no . 4_555 H14 C62 3.3489 no . 3_657 H14 C63 3.1801 no . 1_655 H14 C63 3.0974 no . 3_657 H14 C64 3.3448 no . 3_657 H14 H14 2.9448 no . 3_757 H14 H63 2.5649 no . 1_655 H14 H63 3.2960 no . 3_657 H14 H64 3.4361 no . 1_655 H15 F2 2.7707 no . 2_746 H15 F3 2.8600 no . 2_746 H15 C63 3.5290 no . 1_655 H15 B1 3.3710 no . 2_746 H15 H62 3.5141 no . 1_655 H15 H63 2.8036 no . 1_655 H15 H67A 3.5049 no . 1_545 H17 F1 2.7425 no . 2_746 H17 F2 2.7720 no . 2_746 H17 C67 3.2153 no . 1_545 H17 B1 3.3209 no . 2_746 H17 H1 3.5141 no . 2_746 H17 H67A 3.2581 no . 1_545 H17 H67B 2.4085 no . 1_545 H17 H67C 3.4307 no . 2_746 H18 F1 3.5323 no . 2_746 H18 N2 3.3397 no . 2_746 H18 N6 3.5043 no . 2_746 H18 C11 3.1775 no . 2_746 H18 C15 3.5092 no . 2_746 H18 C45 3.0943 no . 2_746 H18 H45 2.8771 no . 2_746 H20 C20 3.1210 no . 3_756 H20 C21 3.0104 no . 3_756 H20 C64 3.1195 no . 4_654 H20 C65 3.1555 no . 4_654 H20 H20 2.6361 no . 3_756 H20 H21 2.4152 no . 3_756 H20 H64 3.2319 no . 2_646 H20 H64 2.9877 no . 4_654 H20 H65 3.0581 no . 4_654 H21 C20 3.2745 no . 3_756 H21 C27 3.4391 no . 3_756 H21 H20 2.4152 no . 3_756 H21 H27 2.6484 no . 3_756 H21 H64 2.9547 no . 4_654 H21 H67C 3.2027 no . 2_746 H23 N6 3.0160 no . 2_746 H23 C41 3.5332 no . 2_756 H23 C42 3.3047 no . 2_756 H23 C44 3.0804 no . 2_746 H23 C45 2.9889 no . 2_746 H23 C46 3.0411 no . 2_746 H23 C47 3.1151 no . 2_746 H23 C48 3.1402 no . 2_746 H23 H41 3.0362 no . 2_756 H23 H42 2.5755 no . 2_756 H23 H45 3.4764 no . 2_746 H23 H46 3.5441 no . 2_746 H24 F7 3.4018 no . 1_655 H24 C37 3.0131 no . 2_746 H24 C38 3.0900 no . 2_746 H24 C44 2.8567 no . 2_746 H24 C48 2.8471 no . 2_746 H24 H12 3.2833 no . 2_746 H24 H38 2.9231 no . 2_746 H24 H41 2.7870 no . 2_756 H24 H48 2.8409 no . 2_746 H26 F1 3.2266 no . 3_756 H26 F3 3.5661 no . 3_756 H26 F4 2.7315 no . 3_756 H26 C3 3.5958 no . 3_756 H26 C6 3.3819 no . 3_756 H26 C7 3.1921 no . 3_756 H26 B1 3.3385 no . 3_756 H26 H2 3.5013 no . 3_756 H26 H7 3.0495 no . 3_756 H26 H13 3.2666 no . 2_746 H26 H45 3.3410 no . 3_756 H27 F1 3.5166 no . 3_756 H27 F3 2.9115 no . 3_756 H27 C21 3.5751 no . 3_756 H27 B1 3.5276 no . 3_756 H27 H2 3.2798 no . 3_756 H27 H13 3.3382 no . 2_746 H27 H21 2.6484 no . 3_756 H27 H64 3.0695 no . 2_646 H29 F5 3.2995 no . 1_655 H29 F6 2.8910 no . 1_655 H29 F7 2.6902 no . 1_655 H29 C8 3.5229 no . 3_756 H29 C38 3.3417 no . 2_746 H29 B2 3.1043 no . 1_655 H29 H8 3.0488 no . 3_756 H29 H38 2.8358 no . 2_746 H29 H41 3.4168 no . 2_756 H29 H48 3.5794 no . 2_746 H30 F5 2.8710 no . 1_655 H30 F6 3.3360 no . 1_655 H30 C9 3.4519 no . 1_655 H30 C49 3.5328 no . 2_746 H30 C50 3.2467 no . 2_746 H30 C51 3.2659 no . 2_746 H30 C52 3.5730 no . 2_746 H30 B2 3.5032 no . 1_655 H30 H9 2.6953 no . 1_655 H30 H9 3.3664 no . 3_756 H30 H50 3.5531 no . 2_746 H30 H51 3.5845 no . 2_746 H31 F6 3.0065 no . 3_756 H31 F8 3.4888 no . 3_756 H31 C53 3.5998 no . 4_644 H31 C54 3.5843 no . 4_644 H31 B2 3.5997 no . 3_756 H31 H9 3.5016 no . 1_655 H31 H9 3.5408 no . 3_756 H31 H53 3.0835 no . 4_644 H31 H54 3.0459 no . 4_644 H32 N6 3.5124 no . 3_756 H32 C44 3.2906 no . 3_756 H32 C45 3.3903 no . 3_756 H32 C46 3.0859 no . 3_756 H32 C47 2.8558 no . 3_756 H32 C48 2.9658 no . 3_756 H32 C53 3.0679 no . 4_644 H32 C54 3.5813 no . 4_644 H32 H46 3.5382 no . 3_756 H32 H47 3.2000 no . 3_756 H32 H48 3.3578 no . 3_756 H32 H53 2.7438 no . 4_644 H33 F4 3.0114 no . 3_756 H33 C45 3.0700 no . 3_756 H33 C46 3.0236 no . 3_756 H33 H45 3.0879 no . 3_756 H33 H46 3.0296 no . 3_756 H35 F8 2.7560 no . 2_646 H35 H50 3.5084 no . 2_646 H35 H59 3.5303 no . 3_657 H35 H60 3.1376 no . 3_657 H38 F7 3.3534 no . 2_656 H38 F8 2.8376 no . . H38 C29 3.3799 no . 2_756 H38 H24 2.9231 no . 2_756 H38 H29 2.8358 no . 2_756 H40 F6 2.6063 no . 2_646 H40 F7 2.7328 no . 2_646 H40 F8 2.5187 no . 2_646 H40 B2 2.7698 no . 2_646 H40 H8 3.5175 no . 4_545 H40 H50 3.2561 no . 2_646 H40 H59 3.1106 no . 3_657 H40 H66 3.5844 no . 3_657 H41 F6 3.3848 no . 2_646 H41 F7 2.6589 no . 2_646 H41 C23 3.1127 no . 2_746 H41 C24 2.9680 no . 2_746 H41 C47 3.4214 no . 1_545 H41 C48 3.5219 no . 1_545 H41 B2 3.5361 no . 2_646 H41 H8 3.3950 no . 4_545 H41 H23 3.0362 no . 2_746 H41 H24 2.7870 no . 2_746 H41 H29 3.4168 no . 2_746 H41 H47 3.2063 no . 1_545 H41 H48 3.3909 no . 1_545 H41 H66 3.1647 no . 3_657 H42 O1 3.0703 no . 1_545 H42 C23 3.0704 no . 2_746 H42 C46 3.2986 no . 1_545 H42 C47 3.1899 no . 1_545 H42 C67 3.5346 no . 1_545 H42 H23 2.5755 no . 2_746 H42 H46 3.2435 no . 1_545 H42 H47 3.0523 no . 1_545 H42 H56 3.2740 no . 2_646 H42 H65 2.9683 no . 3_657 H42 H66 3.3350 no . 3_657 H42 H67A 3.5349 no . 1_545 H42 H67C 3.3486 no . 1_545 H43 O1 2.4408 no . 1_545 H43 C56 3.4090 no . 2_646 H43 C57 3.5514 no . 2_646 H43 C67 2.9213 no . 1_545 H43 H1 3.3845 no . 1_545 H43 H56 2.7080 no . 2_646 H43 H57 2.9990 no . 2_646 H43 H65 3.2311 no . 3_657 H43 H67A 2.5224 no . 1_545 H43 H67C 3.3620 no . 1_545 H45 F1 2.5585 no . . H45 F4 2.8845 no . . H45 B1 3.2324 no . . H45 H18 2.8771 no . 2_756 H45 H23 3.4764 no . 2_756 H45 H26 3.3410 no . 3_756 H45 H33 3.0879 no . 3_756 H46 F4 2.5901 no . . H46 O1 3.4949 no . . H46 C55 3.5933 no . 2_656 H46 C56 2.9581 no . 2_656 H46 C57 3.2276 no . 2_656 H46 B1 3.4945 no . . H46 H1 3.2220 no . . H46 H23 3.5441 no . 2_756 H46 H32 3.5382 no . 3_756 H46 H33 3.0296 no . 3_756 H46 H42 3.2435 no . 1_565 H46 H56 2.8799 no . 2_656 H46 H57 3.3176 no . 2_656 H47 C41 3.1656 no . 1_565 H47 C42 3.0678 no . 1_565 H47 C50 3.4605 no . 2_656 H47 C51 2.8780 no . 2_656 H47 C52 2.7940 no . 2_656 H47 C53 3.3239 no . 2_656 H47 C55 3.1210 no . 2_656 H47 C56 2.9250 no . 2_656 H47 H32 3.2000 no . 3_756 H47 H41 3.2063 no . 1_565 H47 H42 3.0523 no . 1_565 H47 H51 3.0933 no . 2_656 H47 H56 2.4622 no . 2_656 H48 F7 2.6651 no . 2_656 H48 F8 3.5177 no . . H48 H24 2.8409 no . 2_756 H48 H29 3.5794 no . 2_756 H48 H32 3.3578 no . 3_756 H48 H41 3.3909 no . 1_565 H50 F5 3.5846 no . 2_656 H50 F7 3.2304 no . . H50 F8 2.5696 no . . H50 C40 3.4393 no . 2_656 H50 B2 3.4335 no . . H50 H30 3.5531 no . 2_756 H50 H35 3.5084 no . 2_656 H50 H40 3.2561 no . 2_656 H51 N3 3.4184 no . 2_656 H51 N5 3.2087 no . 2_656 H51 C9 3.3766 no . 2_656 H51 C10 2.9565 no . 2_656 H51 C39 3.1309 no . 2_656 H51 C40 3.4351 no . 2_656 H51 C43 3.5686 no . 2_656 H51 H9 3.5657 no . 2_656 H51 H10 2.8772 no . 2_656 H51 H30 3.5845 no . 2_756 H51 H47 3.0933 no . 2_646 H53 C31 3.0944 no . 4_445 H53 C32 2.9006 no . 4_445 H53 C53 3.1992 no . 3_657 H53 C54 3.1004 no . 3_657 H53 H31 3.0835 no . 4_445 H53 H32 2.7438 no . 4_445 H53 H53 2.8459 no . 3_657 H53 H54 2.6716 no . 3_657 H54 C53 3.3716 no . 3_657 H54 C60 3.4096 no . 3_657 H54 H31 3.0459 no . 4_445 H54 H53 2.6716 no . 3_657 H54 H60 2.4868 no . 3_657 H56 N5 3.1712 no . 2_656 H56 C42 3.0411 no . 2_656 H56 C43 2.6925 no . 2_656 H56 C46 3.3738 no . 2_646 H56 C47 3.1711 no . 2_646 H56 H42 3.2740 no . 2_656 H56 H43 2.7080 no . 2_656 H56 H46 2.8799 no . 2_646 H56 H47 2.4622 no . 2_646 H57 O1 2.5463 no . 2_646 H57 C2 3.2197 no . 2_656 H57 C3 3.2507 no . 2_656 H57 C6 3.3781 no . 2_656 H57 C7 3.5058 no . 2_656 H57 H1 2.6161 no . 2_646 H57 H2 3.2130 no . 2_656 H57 H7 3.4608 no . 2_656 H57 H43 2.9990 no . 2_656 H57 H46 3.3176 no . 2_646 H59 C12 3.3727 no . 3_657 H59 C36 3.4865 no . 3_657 H59 C39 3.2541 no . 3_657 H59 C40 3.1249 no . 3_657 H59 H12 3.0083 no . 3_657 H59 H13 3.4381 no . 3_657 H59 H35 3.5303 no . 3_657 H59 H40 3.1106 no . 3_657 H60 C35 3.5479 no . 3_657 H60 C54 3.3532 no . 3_657 H60 H35 3.1376 no . 3_657 H60 H54 2.4868 no . 3_657 H62 F2 2.7616 no . 2_646 H62 F3 3.4450 no . 2_646 H62 F4 3.1267 no . 2_646 H62 O1 3.0858 no . 2_646 H62 B1 3.2911 no . 2_646 H62 H1 2.5136 no . 2_646 H62 H2 3.4276 no . 2_656 H62 H13 3.5557 no . 3_657 H62 H15 3.5141 no . 1_455 H63 C14 2.9398 no . 1_455 H63 C15 3.0580 no . 1_455 H63 C16 3.4489 no . 2_656 H63 C17 3.4714 no . 2_656 H63 C18 3.4290 no . 2_656 H63 C19 3.3644 no . 2_656 H63 C20 3.3236 no . 2_656 H63 C21 3.3679 no . 2_656 H63 H14 2.5649 no . 1_455 H63 H14 3.2960 no . 3_657 H63 H15 2.8036 no . 1_455 H64 F3 2.6375 no . 4_455 H64 C20 3.4030 no . 2_656 H64 C20 3.3834 no . 4_455 H64 C21 3.3660 no . 4_455 H64 H14 3.4361 no . 1_455 H64 H20 3.2319 no . 2_656 H64 H20 2.9877 no . 4_455 H64 H21 2.9547 no . 4_455 H64 H27 3.0695 no . 2_656 H65 C20 3.2142 no . 4_455 H65 C42 3.1124 no . 3_657 H65 C43 3.2749 no . 3_657 H65 C67 3.1001 no . 3_667 H65 H20 3.0581 no . 4_455 H65 H42 2.9683 no . 3_657 H65 H43 3.2311 no . 3_657 H65 H67A 2.6294 no . 3_667 H65 H67C 2.7410 no . 3_667 H66 C39 3.4828 no . 3_657 H66 C40 3.1384 no . 3_657 H66 C41 2.8574 no . 3_657 H66 C42 2.9732 no . 3_657 H66 C43 3.3458 no . 3_657 H66 H7 3.1428 no . 2_656 H66 H40 3.5844 no . 3_657 H66 H41 3.1647 no . 3_657 H66 H42 3.3350 no . 3_657 H67A C1 3.5841 no . 1_565 H67A C4 3.1603 no . 1_565 H67A C5 2.9828 no . 1_565 H67A C11 3.5212 no . 1_565 H67A C43 3.2657 no . 1_565 H67A C65 3.3893 no . 3_667 H67A H5 2.9987 no . 1_565 H67A H15 3.5049 no . 1_565 H67A H17 3.2581 no . 1_565 H67A H42 3.5349 no . 1_565 H67A H43 2.5224 no . 1_565 H67A H65 2.6294 no . 3_667 H67B F1 3.1127 no . 2_756 H67B F2 3.3150 no . . H67B C1 3.5133 no . 2_756 H67B C5 3.5033 no . 1_565 H67B C5 3.1985 no . 2_756 H67B C16 3.4941 no . 2_756 H67B C17 3.1552 no . 1_565 H67B H5 3.3990 no . 1_565 H67B H5 2.8498 no . 2_756 H67B H17 2.4085 no . 1_565 H67C F2 3.5226 no . . H67C C1 3.3679 no . 2_756 H67C C5 3.5698 no . 2_756 H67C C16 2.6969 no . 2_756 H67C C17 2.9481 no . 2_756 H67C C18 3.2693 no . 2_756 H67C C19 3.3770 no . 2_756 H67C C20 3.1330 no . 2_756 H67C C21 2.7927 no . 2_756 H67C C65 3.5828 no . 3_667 H67C H5 3.2475 no . 2_756 H67C H17 3.4307 no . 2_756 H67C H21 3.2027 no . 2_756 H67C H42 3.3486 no . 1_565 H67C H43 3.3620 no . 1_565 H67C H65 2.7410 no . 3_667 #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag O1 H1 F2 . . . 2.813(7) 1.044 1.786(6) 167.0(3) no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 935389'