# Copyright The Royal Society of Chemistry, 1998. data_fmaf # 1. SUBMISSION DETAILS _publ_contact_author ; Dr. Franc Meyer Anorganisch-Chemisches Institut Ruprecht-Karls Universitaet Heidelberg Im Neuenheimer Feld 270 69120 Heidelberg Bundesrepublik Deutschland ; _publ_contact_author_phone '049 6221 54-8315' _publ_contact_author_fax '049 6221 54-5707' _publ_contact_author_email MESS@MONDO.ACI.UNI-HEIDELBERG.DE _publ_requested_journal 'J.Chem.Soc.Dalton Trans.' _publ_requested_coeditor_name ? #================================================================ # 2. TITLE AND AUTHOR LIST _publ_section_title ; 'Tuning the Metal-Metal Separation in Pyrazolate-Based Dinuclear Complexes by the Length of Chelating Side Arms' ; loop_ _publ_author_name _publ_author_address 'Franc Meyer' ; Anorganisch-Chemisches Institut Ruprecht-Karls Universitaet Heidelberg Im Neuenheimer Feld 270 69120 Heidelberg Bundesrepublik Deutschland ; 'Katja Heinze' ; Anorganisch-Chemisches Institut Ruprecht-Karls Universitaet Heidelberg Im Neuenheimer Feld 270 69120 Heidelberg Bundesrepublik Deutschland ; 'Bernhard Nuber' ; Anorganisch-Chemisches Institut Ruprecht-Karls Universitaet Heidelberg Im Neuenheimer Feld 270 69120 Heidelberg Bundesrepublik Deutschland ; 'Laszlo Zsolnai' ; Anorganisch-Chemisches Institut Ruprecht-Karls Universitaet Heidelberg Im Neuenheimer Feld 270 69120 Heidelberg Bundesrepublik Deutschland ; #================================================================ _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common 'compound 3' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C80.75 H107.62 B2 Br Co2 N9.38 O0.25' _chemical_formula_weight 1433.03 _chemical_melting_point ? _chemical_compound_source ? 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' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting TRICLINIC _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.822(2) _cell_length_b 15.234(3) _cell_length_c 23.070(3) _cell_angle_alpha 72.440(10) _cell_angle_beta 74.340(10) _cell_angle_gamma 66.650(10) _cell_volume 3885.8(11) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.225 _exptl_crystal_density_method ? _exptl_crystal_F_000 1517 _exptl_absorpt_coefficient_mu 0.989 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14385 _diffrn_reflns_av_R_equivalents 0.0845 _diffrn_reflns_av_sigmaI/netI 0.1330 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 25.05 _reflns_number_total 13716 _reflns_number_observed 6933 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 1 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1382P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13715 _refine_ls_number_parameters 888 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1917 _refine_ls_R_factor_obs 0.0993 _refine_ls_wR_factor_all 0.3044 _refine_ls_wR_factor_obs 0.2473 _refine_ls_goodness_of_fit_all 1.177 _refine_ls_goodness_of_fit_obs 1.367 _refine_ls_restrained_S_all 1.177 _refine_ls_restrained_S_obs 1.367 _refine_ls_shift/esd_max -0.470 _refine_ls_shift/esd_mean 0.013 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Br1 Br 0.97910(9) 0.65735(8) 0.80820(5) 0.0585(4) Uani 1 d . . Co1 Co 1.15576(9) 0.63020(8) 0.72211(5) 0.0314(3) Uani 1 d . . Co2 Co 0.90232(11) 0.84795(9) 0.78500(6) 0.0465(4) Uani 1 d . . N1 N 1.0343(7) 0.8475(5) 0.7163(4) 0.047(2) Uani 1 d . . N2 N 1.1166(6) 0.7732(5) 0.6924(3) 0.037(2) Uani 1 d . . N3 N 1.3016(6) 0.6416(6) 0.6453(3) 0.040(2) Uani 1 d . . N4 N 1.2890(7) 0.5574(6) 0.7760(3) 0.049(2) Uani 1 d . . N5 N 0.8729(8) 1.0073(6) 0.7467(5) 0.066(3) Uani 1 d . . N6 N 0.9086(8) 0.8828(6) 0.8656(5) 0.068(3) Uani 1 d . . N7 N 1.1252(6) 0.5622(5) 0.6650(3) 0.041(2) Uani 1 d . . N8 N 0.7409(7) 0.8858(6) 0.7571(4) 0.061(2) Uani 1 d . . C1 C 1.0535(10) 0.9303(7) 0.6814(6) 0.067(3) Uani 1 d . . C2 C 1.1425(10) 0.9120(8) 0.6349(5) 0.064(3) Uani 1 d . . H2 H 1.1704(10) 0.9569(8) 0.6040(5) 0.067(32) Uiso 1 calc R . C3 C 1.1823(8) 0.8134(7) 0.6434(5) 0.049(3) Uani 1 d . . C4 C 1.2790(9) 0.7444(8) 0.6090(4) 0.054(3) Uani 1 d . . H4A H 1.3479(9) 0.7611(8) 0.6007(4) 0.099(22) Uiso 1 calc R . H4B H 1.2598(9) 0.7502(8) 0.5697(4) 0.099(22) Uiso 1 calc R . C5 C 1.4026(8) 0.6090(9) 0.6768(5) 0.062(3) Uani 1 d . . H5A H 1.4730(8) 0.5862(9) 0.6481(5) 0.089(10) Uiso 1 calc R . H5B H 1.4042(8) 0.6645(9) 0.6884(5) 0.089(10) Uiso 1 calc R . C6 C 1.3990(9) 0.5297(9) 0.7325(5) 0.072(4) Uani 1 d . . H6A H 1.4083(9) 0.4710(9) 0.7204(5) 0.089(10) Uiso 1 calc R . H6B H 1.4626(9) 0.5149(9) 0.7531(5) 0.089(10) Uiso 1 calc R . C7 C 1.3127(8) 0.5763(8) 0.6075(4) 0.052(3) Uani 1 d . . H7A H 1.3541(8) 0.5092(8) 0.6262(4) 0.089(10) Uiso 1 calc R . H7B H 1.3556(8) 0.5936(8) 0.5668(4) 0.089(10) Uiso 1 calc R . C8 C 1.1969(8) 0.5854(8) 0.6026(4) 0.053(3) Uani 1 d . . H8A H 1.2037(8) 0.5412(8) 0.5780(4) 0.089(10) Uiso 1 calc R . H8B H 1.1581(8) 0.6517(8) 0.5814(4) 0.089(10) Uiso 1 calc R . C9 C 0.9751(13) 1.0232(9) 0.7036(7) 0.102(5) Uani 1 d . . H9A H 1.0170(13) 1.0425(9) 0.7240(7) 0.099(22) Uiso 1 calc R . H9B H 0.9509(13) 1.0758(9) 0.6685(7) 0.099(22) Uiso 1 calc R . C10 C 0.8504(12) 1.0490(8) 0.7997(6) 0.075(4) Uani 1 d . . H10A H 0.8647(12) 1.1106(8) 0.7859(6) 0.089(10) Uiso 1 calc R . H10B H 0.7698(12) 1.0626(8) 0.8186(6) 0.089(10) Uiso 1 calc R . C11 C 0.9213(14) 0.9844(10) 0.8449(7) 0.100(5) Uani 1 d . . H11A H 0.8998(14) 1.0130(10) 0.8806(7) 0.089(10) Uiso 1 calc R . H11B H 1.0013(14) 0.9773(10) 0.8277(7) 0.089(10) Uiso 1 calc R . C12 C 0.7782(14) 1.0432(8) 0.7143(7) 0.104(5) Uani 1 d . . H12A H 0.7410(14) 1.1131(8) 0.7117(7) 0.089(10) Uiso 1 calc R . H12B H 0.8071(14) 1.0329(8) 0.6726(7) 0.089(10) Uiso 1 calc R . C13 C 0.6953(10) 0.9958(9) 0.7438(7) 0.094(5) Uani 1 d . . H13A H 0.6371(10) 1.0190(9) 0.7179(7) 0.089(10) Uiso 1 calc R . H13B H 0.6574(10) 1.0161(9) 0.7824(7) 0.089(10) Uiso 1 calc R . C14 C 1.2777(8) 0.6330(7) 0.8089(5) 0.051(3) Uani 1 d . . H14A H 1.2545(8) 0.6967(7) 0.7810(5) 0.066(8) Uiso 1 calc R . H14B H 1.2152(8) 0.6331(7) 0.8437(5) 0.066(8) Uiso 1 calc R . C15 C 1.3800(10) 0.6238(9) 0.8322(6) 0.078(4) Uani 1 d . . H15A H 1.3582(19) 0.6718(41) 0.8563(33) 0.122(11) Uiso 1 calc R . H15B H 1.4392(29) 0.6342(61) 0.7980(6) 0.122(11) Uiso 1 calc R . H15C H 1.4085(45) 0.5594(22) 0.8575(32) 0.122(11) Uiso 1 calc R . C16 C 1.2745(12) 0.4642(8) 0.8232(6) 0.082(4) Uani 1 d . . H16A H 1.1938(12) 0.4809(8) 0.8422(6) 0.066(8) Uiso 1 calc R . H16B H 1.2903(12) 0.4156(8) 0.8000(6) 0.066(8) Uiso 1 calc R . C17 C 1.3379(17) 0.4190(12) 0.8703(7) 0.142(7) Uani 1 d . . H17A H 1.3252(59) 0.3585(32) 0.8917(26) 0.122(11) Uiso 1 calc R . H17B H 1.3144(53) 0.4611(29) 0.8986(22) 0.122(11) Uiso 1 calc R . H17C H 1.4184(18) 0.4060(57) 0.8535(8) 0.122(11) Uiso 1 calc R . C18 C 0.9993(8) 0.6134(8) 0.6582(4) 0.049(2) Uani 1 d . . H18A H 0.9524(8) 0.6020(8) 0.6985(4) 0.066(8) Uiso 1 calc R . H18B H 0.9847(8) 0.6833(8) 0.6448(4) 0.066(8) Uiso 1 calc R . C19 C 0.9599(9) 0.5831(9) 0.6143(5) 0.068(3) Uani 1 d . . H19A H 0.8821(27) 0.6247(39) 0.6098(30) 0.122(11) Uiso 1 calc R . H19B H 0.9629(68) 0.5163(21) 0.6300(20) 0.122(11) Uiso 1 calc R . H19C H 1.0093(45) 0.5888(60) 0.5748(12) 0.122(11) Uiso 1 calc R . C20 C 1.1577(10) 0.4559(8) 0.6859(5) 0.064(3) Uani 1 d . . H20A H 1.2372(10) 0.4292(8) 0.6920(5) 0.066(8) Uiso 1 calc R . H20B H 1.1537(10) 0.4296(8) 0.6534(5) 0.066(8) Uiso 1 calc R . C21 C 1.0867(12) 0.4218(9) 0.7428(5) 0.085(4) Uani 1 d . . H21A H 1.1233(38) 0.3529(16) 0.7580(22) 0.122(11) Uiso 1 calc R . H21B H 1.0122(28) 0.4335(59) 0.7346(10) 0.122(11) Uiso 1 calc R . H21C H 1.0779(65) 0.4566(47) 0.7732(14) 0.122(11) Uiso 1 calc R . C22 C 1.0204(13) 0.8119(9) 0.8843(6) 0.087(4) Uani 1 d . . H22A H 1.0162(13) 0.7465(9) 0.8956(6) 0.066(8) Uiso 1 calc R . H22B H 1.0807(13) 0.8141(9) 0.8485(6) 0.066(8) Uiso 1 calc R . C23 C 1.0554(14) 0.8261(12) 0.9348(6) 0.113(5) Uani 1 d . . H23A H 1.1300(35) 0.7786(40) 0.9410(26) 0.122(11) Uiso 1 calc R . H23B H 1.0004(41) 0.8181(63) 0.9718(11) 0.122(11) Uiso 1 calc R . H23C H 1.0589(71) 0.8908(24) 0.9249(18) 0.122(11) Uiso 1 calc R . C24 C 0.8073(12) 0.8903(11) 0.9108(6) 0.089(4) Uani 1 d . . H24A H 0.7416(12) 0.9368(11) 0.8919(6) 0.066(8) Uiso 1 calc R . H24B H 0.8127(12) 0.9163(11) 0.9430(6) 0.066(8) Uiso 1 calc R . C25 C 0.7854(15) 0.7938(10) 0.9403(5) 0.107(6) Uani 1 d . . H25A H 0.7058(21) 0.8070(10) 0.9591(35) 0.122(11) Uiso 1 calc R . H25B H 0.8332(55) 0.7562(29) 0.9712(29) 0.122(11) Uiso 1 calc R . H25C H 0.8035(75) 0.7576(31) 0.9092(9) 0.122(11) Uiso 1 calc R . C26 C 0.6476(9) 0.8548(8) 0.8010(6) 0.070(3) Uani 1 d . . H26A H 0.5774(9) 0.8894(8) 0.7837(6) 0.066(8) Uiso 1 calc R . H26B H 0.6353(9) 0.8761(8) 0.8387(6) 0.066(8) Uiso 1 calc R . C27 C 0.6652(11) 0.7464(9) 0.8182(6) 0.081(4) Uani 1 d . . H27A H 0.6679(75) 0.7254(16) 0.7824(11) 0.122(11) Uiso 1 calc R . H27B H 0.6024(40) 0.7348(12) 0.8494(29) 0.122(11) Uiso 1 calc R . H27C H 0.7363(39) 0.7103(10) 0.8336(38) 0.122(11) Uiso 1 calc R . C28 C 0.7798(10) 0.8428(10) 0.7016(5) 0.082(4) Uani 1 d . . H28A H 0.8076(10) 0.7719(10) 0.7151(5) 0.066(8) Uiso 1 calc R . H28B H 0.8445(10) 0.8618(10) 0.6763(5) 0.066(8) Uiso 1 calc R . C29 C 0.6887(13) 0.8720(14) 0.6613(7) 0.141(8) Uani 1 d . . H29A H 0.7187(31) 0.8339(46) 0.6303(26) 0.122(11) Uiso 1 calc R . H29B H 0.6698(54) 0.9403(20) 0.6418(31) 0.122(11) Uiso 1 calc R . H29C H 0.6206(31) 0.8601(60) 0.6866(10) 0.122(11) Uiso 1 calc R . B1 B 0.7718(8) 0.3665(7) 0.6134(4) 0.027(2) Uani 1 d . . B2 B 0.2907(8) 0.0507(7) 0.8626(4) 0.035(2) Uani 1 d . . C30 C 0.9730(7) 0.2725(6) 0.6547(4) 0.042(2) Uani 1 d . . H30 H 0.9370(7) 0.2938(6) 0.6912(4) 0.043(4) Uiso 1 calc R . C31 C 1.0879(8) 0.2137(7) 0.6488(5) 0.053(3) Uani 1 d . . H31 H 1.1274(8) 0.1966(7) 0.6812(5) 0.043(4) Uiso 1 calc R . C32 C 1.1439(8) 0.1804(7) 0.5963(6) 0.058(3) Uani 1 d . . H32 H 1.2206(8) 0.1392(7) 0.5930(6) 0.043(4) Uiso 1 calc R . C33 C 1.0855(8) 0.2088(7) 0.5482(5) 0.046(2) Uani 1 d . . H33 H 1.1235(8) 0.1875(7) 0.5118(5) 0.043(4) Uiso 1 calc R . C34 C 0.9720(7) 0.2682(6) 0.5529(4) 0.035(2) Uani 1 d . . H34 H 0.9358(7) 0.2873(6) 0.5189(4) 0.043(4) Uiso 1 calc R . C35 C 0.9080(7) 0.3016(6) 0.6066(4) 0.032(2) Uani 1 d . . C36 C 0.7172(7) 0.5041(6) 0.6757(4) 0.036(2) Uani 1 d . . H36 H 0.7242(7) 0.5474(6) 0.6378(4) 0.043(4) Uiso 1 calc R . C37 C 0.6946(8) 0.5369(8) 0.7294(5) 0.051(3) Uani 1 d . . H37 H 0.6876(8) 0.6011(8) 0.7265(5) 0.043(4) Uiso 1 calc R . C38 C 0.6823(8) 0.4763(8) 0.7866(5) 0.052(3) Uani 1 d . . H38 H 0.6677(8) 0.4984(8) 0.8224(5) 0.043(4) Uiso 1 calc R . C39 C 0.6925(7) 0.3815(8) 0.7892(4) 0.046(2) Uani 1 d . . H39 H 0.6839(7) 0.3388(8) 0.8273(4) 0.043(4) Uiso 1 calc R . C40 C 0.7153(7) 0.3500(7) 0.7353(4) 0.037(2) Uani 1 d . . H40 H 0.7216(7) 0.2858(7) 0.7384(4) 0.043(4) Uiso 1 calc R . C41 C 0.7295(6) 0.4095(6) 0.6767(4) 0.030(2) Uani 1 d . . C42 C 0.5858(7) 0.3110(6) 0.6492(4) 0.033(2) Uani 1 d . . H42 H 0.5562(7) 0.3556(6) 0.6746(4) 0.043(4) Uiso 1 calc R . C43 C 0.5181(8) 0.2599(6) 0.6482(4) 0.039(2) Uani 1 d . . H43 H 0.4452(8) 0.2709(6) 0.6724(4) 0.043(4) Uiso 1 calc R . C44 C 0.5581(8) 0.1933(7) 0.6119(4) 0.042(2) Uani 1 d . . H44 H 0.5138(8) 0.1577(7) 0.6116(4) 0.043(4) Uiso 1 calc R . C45 C 0.6655(8) 0.1801(7) 0.5756(4) 0.048(2) Uani 1 d . . H45 H 0.6933(8) 0.1364(7) 0.5497(4) 0.043(4) Uiso 1 calc R . C46 C 0.7324(8) 0.2313(7) 0.5774(4) 0.040(2) Uani 1 d . . H46 H 0.8051(8) 0.2200(7) 0.5529(4) 0.043(4) Uiso 1 calc R . C47 C 0.6950(7) 0.2995(5) 0.6146(3) 0.029(2) Uani 1 d . . C48 C 0.8272(7) 0.5082(5) 0.5251(3) 0.027(2) Uani 1 d . . H48 H 0.8998(7) 0.4808(5) 0.5363(3) 0.043(4) Uiso 1 calc R . C49 C 0.8039(7) 0.5934(6) 0.4804(4) 0.032(2) Uani 1 d . . H49 H 0.8599(7) 0.6224(6) 0.4619(4) 0.043(4) Uiso 1 calc R . C50 C 0.6964(7) 0.6356(6) 0.4631(4) 0.037(2) Uani 1 d . . H50 H 0.6796(7) 0.6939(6) 0.4334(4) 0.043(4) Uiso 1 calc R . C51 C 0.6152(7) 0.5922(6) 0.4893(4) 0.034(2) Uani 1 d . . H51 H 0.5435(7) 0.6199(6) 0.4770(4) 0.043(4) Uiso 1 calc R . C52 C 0.6400(7) 0.5066(6) 0.5345(4) 0.029(2) Uani 1 d . . H52 H 0.5834(7) 0.4781(6) 0.5523(4) 0.043(4) Uiso 1 calc R . C53 C 0.7476(7) 0.4608(6) 0.5546(3) 0.028(2) Uani 1 d . . C54 C 0.3667(10) 0.0454(8) 0.7422(4) 0.062(3) Uani 1 d . . H54 H 0.3921(10) 0.0970(8) 0.7374(4) 0.043(4) Uiso 1 calc R . C55 C 0.3812(8) 0.0112(8) 0.6892(4) 0.052(3) Uani 1 d . . H55 H 0.4152(8) 0.0405(8) 0.6513(4) 0.043(4) Uiso 1 calc R . C56 C 0.3480(9) -0.0602(7) 0.6923(5) 0.056(3) Uani 1 d . . H56 H 0.3595(9) -0.0842(7) 0.6576(5) 0.043(4) Uiso 1 calc R . C57 C 0.2961(17) -0.0987(10) 0.7478(6) 0.127(7) Uani 1 d . . H57 H 0.2663(17) -0.1469(10) 0.7511(6) 0.043(4) Uiso 1 calc R . C58 C 0.2868(15) -0.0668(9) 0.8002(5) 0.109(6) Uani 1 d . . H58 H 0.2569(15) -0.0995(9) 0.8380(5) 0.043(4) Uiso 1 calc R . C59 C 0.3183(7) 0.0087(6) 0.8000(4) 0.037(2) Uani 1 d . . C60 C 0.4162(9) 0.1682(7) 0.8203(4) 0.047(2) Uani 1 d . . H60 H 0.3775(9) 0.1947(7) 0.7868(4) 0.043(4) Uiso 1 calc R . C61 C 0.4958(9) 0.2071(8) 0.8219(5) 0.056(3) Uani 1 d . . H61 H 0.5123(9) 0.2556(8) 0.7891(5) 0.043(4) Uiso 1 calc R . C62 C 0.5500(8) 0.1745(7) 0.8712(5) 0.052(3) Uani 1 d . . H62 H 0.5999(8) 0.2031(7) 0.8741(5) 0.043(4) Uiso 1 calc R . C63 C 0.5294(10) 0.0992(9) 0.9163(5) 0.077(4) Uani 1 d . . H63 H 0.5677(10) 0.0741(9) 0.9499(5) 0.043(4) Uiso 1 calc R . C64 C 0.4507(10) 0.0587(9) 0.9128(5) 0.074(4) Uani 1 d . . H64 H 0.4390(10) 0.0067(9) 0.9442(5) 0.043(4) Uiso 1 calc R . C65 C 0.3903(7) 0.0930(6) 0.8648(4) 0.037(2) Uani 1 d . . C66 C 0.0807(7) 0.1559(6) 0.8318(4) 0.037(2) Uani 1 d . . H66 H 0.0946(7) 0.1105(6) 0.8087(4) 0.043(4) Uiso 1 calc R . C67 C -0.0240(7) 0.2316(7) 0.8339(4) 0.041(2) Uani 1 d . . H67 H -0.0789(7) 0.2360(7) 0.8127(4) 0.043(4) Uiso 1 calc R . C68 C -0.0473(8) 0.3002(7) 0.8670(5) 0.050(3) Uani 1 d . . H68 H -0.1171(8) 0.3520(7) 0.8680(5) 0.043(4) Uiso 1 calc R . C69 C 0.0351(9) 0.2907(7) 0.8987(5) 0.056(3) Uani 1 d . . H69 H 0.0206(9) 0.3360(7) 0.9219(5) 0.043(4) Uiso 1 calc R . C70 C 0.1400(8) 0.2134(7) 0.8961(4) 0.048(2) Uani 1 d . . H70 H 0.1942(8) 0.2085(7) 0.9178(4) 0.043(4) Uiso 1 calc R . C71 C 0.1664(7) 0.1443(6) 0.8627(4) 0.034(2) Uani 1 d . . C72 C 0.3690(10) -0.1243(8) 0.9329(6) 0.085(4) Uani 1 d . . H72 H 0.4359(10) -0.1331(8) 0.9034(6) 0.043(4) Uiso 1 calc R . C73 C 0.3650(11) -0.2013(10) 0.9836(6) 0.089(4) Uani 1 d . . H73 H 0.4299(11) -0.2574(10) 0.9887(6) 0.043(4) Uiso 1 calc R . C74 C 0.2679(11) -0.1947(9) 1.0251(5) 0.063(3) Uani 1 d . . H74 H 0.2629(11) -0.2478(9) 1.0573(5) 0.043(4) Uiso 1 calc R . C75 C 0.1768(11) -0.1097(9) 1.0195(4) 0.059(3) Uani 1 d . . H75 H 0.1103(11) -0.1029(9) 1.0492(4) 0.043(4) Uiso 1 calc R . C76 C 0.1832(9) -0.0312(7) 0.9681(4) 0.050(3) Uani 1 d . . H76 H 0.1193(9) 0.0260(7) 0.9642(4) 0.043(4) Uiso 1 calc R . C77 C 0.2812(7) -0.0368(7) 0.9235(4) 0.040(2) Uani 1 d . . N78 N 0.5477(27) 0.8500(21) 0.5290(12) 0.104(9) Uiso 0.50 d P 1 C78 C 0.4553(27) 0.9062(22) 0.5238(13) 0.089(8) Uiso 0.50 d P 1 C79 C 0.3665(21) 0.9833(19) 0.5030(12) 0.084(8) Uiso 0.50 d P 1 H79A H 0.2997(31) 0.9899(46) 0.5349(19) 0.040 Uiso 0.50 calc PR 1 H79B H 0.3505(56) 0.9734(37) 0.4676(29) 0.040 Uiso 0.50 calc PR 1 H79C H 0.3858(38) 1.0418(21) 0.4917(44) 0.040 Uiso 0.50 calc PR 1 C790 C 0.5466(37) 0.9384(29) 0.5238(20) 0.059(11) Uiso 0.25 d P 2 H79D H 0.5188(152) 0.9535(34) 0.4860(52) 0.040 Uiso 0.25 calc PR 2 H79E H 0.5988(60) 0.9725(30) 0.5181(92) 0.040 Uiso 0.25 calc PR 2 H79F H 0.4827(109) 0.9586(38) 0.5558(45) 0.040 Uiso 0.25 calc PR 2 N780 N 0.5949(36) 0.7815(33) 0.5698(20) 0.079(12) Uiso 0.25 d P 2 C780 C 0.6035(41) 0.8384(34) 0.5404(22) 0.052(11) Uiso 0.25 d P 2 O30 O 1.2034(33) 0.4988(26) 1.0193(17) 0.087(10) Uiso 0.25 d P 1 C300 C 1.1303(42) 0.5287(36) 0.9933(22) 0.066(13) Uiso 0.25 d P 1 H30A H 1.1680(42) 0.5448(36) 0.9510(22) 0.189(234) Uiso 0.25 calc PR 1 H30B H 1.0870(42) 0.5915(36) 1.0045(22) 0.189(234) Uiso 0.25 calc PR 1 C301 C 1.0482(32) 0.5024(33) 0.9868(20) 0.056(11) Uiso 0.25 d P 1 H30C H 1.0037(101) 0.5530(62) 0.9575(64) 0.040 Uiso 0.25 calc PR 1 H30D H 0.9989(99) 0.4923(137) 1.0258(25) 0.040 Uiso 0.25 calc PR 1 H30E H 1.0824(33) 0.4426(74) 0.9722(82) 0.040 Uiso 0.25 calc PR 1 C302 C 1.2799(43) 0.5359(37) 1.0212(22) 0.057(12) Uiso 0.25 d P 1 H30F H 1.2513(43) 0.5610(37) 1.0586(22) 0.189(234) Uiso 0.25 calc PR 1 H30G H 1.2715(43) 0.5930(37) 0.9872(22) 0.189(234) Uiso 0.25 calc PR 1 C303 C 1.4049(42) 0.4877(37) 1.0195(23) 0.068(14) Uiso 0.25 d P 1 H30H H 1.4357(49) 0.5304(66) 1.0272(89) 0.040 Uiso 0.25 calc PR 1 H30I H 1.4411(46) 0.4732(130) 0.9796(37) 0.040 Uiso 0.25 calc PR 1 H30J H 1.4197(42) 0.4279(78) 1.0505(62) 0.040 Uiso 0.25 calc PR 1 C306 C 1.5000 0.5000 1.0000 0.126(17) Uiso 0.50 d SP 2 H30K H 1.5074(5) 0.5554(86) 0.9678(82) 0.040 Uiso 0.25 calc PR 2 H30L H 1.5346(52) 0.4419(105) 0.9837(108) 0.040 Uiso 0.25 calc PR 2 H30M H 1.5381(47) 0.4929(190) 1.0326(27) 0.040 Uiso 0.25 calc PR 2 C305 C 1.3421(61) 0.5194(46) 1.0314(27) 0.073(15) Uiso 0.25 d P 2 N30 N 1.2954(58) 0.4781(48) 1.0442(28) 0.122(20) Uiso 0.25 d P 2 C810 C 0.9985 0.9284 0.5354 0.100 Uiso 0.25 d P 1 H81A H 0.9823(4320) 0.9370(1499) 0.5769(95) 0.040 Uiso 0.25 calc PR 1 H81B H 1.0669(1551) 0.8725(609) 0.5303(1616) 0.040 Uiso 0.25 calc PR 1 H81C H 0.9348(2769) 0.9183(2108) 0.5274(1521) 0.040 Uiso 0.25 calc PR 1 C800 C 1.0187 1.0294 0.4854 0.100 Uiso 0.25 d P 1 N800 N 1.0253 1.1124 0.4449 0.100 Uiso 0.25 d P 1 C81 C 1.0015 1.0716 0.4646 0.100 Uiso 0.13 d P 2 H81D H 1.0532(6875) 1.0899(4337) 0.4780(2547) 0.040 Uiso 0.13 calc PR 2 H81E H 0.9288(1261) 1.1243(2086) 0.4632(3515) 0.040 Uiso 0.13 calc PR 2 H81F H 1.0339(8136) 1.0580(2251) 0.4242(968) 0.040 Uiso 0.13 calc PR 2 C80 C 0.9813 0.9706 0.5146 0.100 Uiso 0.13 d P 2 N80 N 0.9747 0.8876 0.5551 0.100 Uiso 0.13 d P 2 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 Br1 0.0581(7) 0.0511(7) 0.0538(7) -0.0117(5) -0.0037(5) -0.0096(5) Co1 0.0310(6) 0.0315(6) 0.0282(6) -0.0097(5) -0.0048(5) -0.0053(5) Co2 0.0468(8) 0.0304(7) 0.0498(8) -0.0088(6) -0.0052(6) -0.0024(6) N1 0.058(5) 0.021(4) 0.055(5) 0.000(4) -0.010(4) -0.011(4) N2 0.036(4) 0.036(4) 0.042(4) -0.005(3) -0.004(3) -0.018(4) N3 0.030(4) 0.058(5) 0.036(4) -0.019(4) 0.003(3) -0.019(4) N4 0.057(5) 0.047(5) 0.040(5) -0.023(4) -0.014(4) -0.001(4) N5 0.071(6) 0.029(5) 0.089(7) -0.013(5) -0.025(6) 0.001(4) N6 0.065(6) 0.050(6) 0.082(7) -0.013(5) -0.031(6) -0.003(5) N7 0.036(4) 0.049(5) 0.043(4) -0.020(4) 0.001(3) -0.019(4) N8 0.036(5) 0.049(5) 0.079(7) -0.008(5) -0.009(4) 0.000(4) C1 0.067(8) 0.035(6) 0.093(9) -0.012(6) -0.008(7) -0.016(5) C2 0.067(8) 0.050(7) 0.068(8) 0.000(6) 0.003(6) -0.032(6) C3 0.049(6) 0.055(7) 0.056(6) -0.010(5) -0.010(5) -0.030(5) C4 0.052(6) 0.075(8) 0.038(6) -0.013(5) 0.008(5) -0.037(6) C5 0.026(5) 0.090(9) 0.071(8) -0.030(7) -0.001(5) -0.016(5) C6 0.040(6) 0.095(9) 0.081(9) -0.048(8) -0.024(6) 0.007(6) C7 0.040(6) 0.086(8) 0.041(6) -0.032(5) 0.010(4) -0.030(5) C8 0.040(6) 0.089(8) 0.038(5) -0.030(5) 0.001(4) -0.025(5) C9 0.113(12) 0.045(7) 0.121(12) -0.015(8) 0.023(10) -0.029(8) C10 0.096(10) 0.048(7) 0.094(10) -0.020(7) -0.029(8) -0.028(7) C11 0.125(13) 0.071(9) 0.126(13) -0.039(9) -0.032(11) -0.038(9) C12 0.144(14) 0.028(6) 0.128(13) -0.008(7) -0.083(12) 0.014(8) C13 0.052(8) 0.051(8) 0.130(13) 0.013(8) -0.028(8) 0.016(6) C14 0.047(6) 0.056(6) 0.048(6) -0.019(5) -0.011(5) -0.009(5) C15 0.063(8) 0.099(10) 0.089(9) -0.049(8) -0.027(7) -0.014(7) C16 0.123(11) 0.038(6) 0.080(9) -0.011(6) -0.059(8) 0.003(7) C17 0.214(22) 0.086(12) 0.102(13) -0.001(10) -0.028(14) -0.040(13) C18 0.037(5) 0.068(7) 0.046(6) -0.020(5) 0.000(4) -0.022(5) C19 0.052(7) 0.120(10) 0.053(7) -0.025(7) -0.001(5) -0.051(7) C20 0.073(8) 0.054(7) 0.068(8) -0.028(6) 0.000(6) -0.024(6) C21 0.141(12) 0.060(8) 0.053(7) -0.017(6) 0.009(8) -0.047(8) C22 0.129(12) 0.058(8) 0.077(9) -0.022(7) -0.012(8) -0.034(8) C23 0.125(13) 0.155(16) 0.087(11) -0.048(11) -0.019(10) -0.058(12) C24 0.094(10) 0.119(12) 0.085(10) -0.064(9) -0.025(8) -0.033(9) C25 0.210(18) 0.105(11) 0.047(7) -0.020(7) -0.006(9) -0.102(12) C26 0.048(7) 0.080(9) 0.093(9) -0.053(7) 0.009(6) -0.023(6) C27 0.074(8) 0.080(9) 0.107(10) -0.047(8) -0.002(7) -0.032(7) C28 0.068(8) 0.101(10) 0.055(7) -0.025(7) -0.021(6) 0.006(7) C29 0.089(11) 0.223(21) 0.086(11) -0.073(12) -0.037(9) 0.016(12) B1 0.025(5) 0.026(5) 0.027(5) -0.005(4) -0.005(4) -0.007(4) B2 0.030(5) 0.040(6) 0.028(5) 0.007(4) -0.006(4) -0.017(5) C30 0.037(5) 0.045(6) 0.041(5) -0.005(4) -0.006(4) -0.015(4) C31 0.032(5) 0.046(6) 0.065(7) 0.009(5) -0.017(5) -0.007(5) C32 0.024(5) 0.036(6) 0.103(9) -0.002(6) -0.012(6) -0.007(4) C33 0.037(5) 0.046(6) 0.061(7) -0.019(5) 0.004(5) -0.023(5) C34 0.030(5) 0.031(5) 0.045(5) -0.008(4) -0.006(4) -0.011(4) C35 0.036(5) 0.030(5) 0.032(5) 0.002(4) -0.008(4) -0.019(4) C36 0.037(5) 0.046(6) 0.031(5) -0.015(4) -0.003(4) -0.017(4) C37 0.052(6) 0.061(7) 0.055(7) -0.030(6) -0.004(5) -0.027(5) C38 0.044(6) 0.083(8) 0.044(6) -0.038(6) -0.004(5) -0.023(5) C39 0.035(5) 0.072(7) 0.031(5) -0.008(5) -0.016(4) -0.013(5) C40 0.034(5) 0.044(5) 0.037(5) -0.002(4) -0.017(4) -0.013(4) C41 0.021(4) 0.036(5) 0.036(5) -0.007(4) -0.012(4) -0.008(4) C42 0.040(5) 0.029(5) 0.027(4) 0.002(4) -0.013(4) -0.012(4) C43 0.036(5) 0.044(5) 0.032(5) 0.011(4) -0.014(4) -0.019(4) C44 0.052(6) 0.050(6) 0.035(5) 0.005(4) -0.022(5) -0.031(5) C45 0.056(6) 0.058(6) 0.043(6) -0.014(5) -0.012(5) -0.028(5) C46 0.042(5) 0.055(6) 0.032(5) -0.011(4) -0.002(4) -0.029(5) C47 0.040(5) 0.025(4) 0.022(4) 0.012(3) -0.018(4) -0.014(4) C48 0.038(5) 0.024(4) 0.024(4) -0.002(3) -0.009(4) -0.013(4) C49 0.032(5) 0.034(5) 0.035(5) -0.008(4) -0.004(4) -0.018(4) C50 0.041(5) 0.031(5) 0.030(5) 0.002(4) -0.007(4) -0.009(4) C51 0.027(4) 0.036(5) 0.034(5) -0.004(4) -0.007(4) -0.008(4) C52 0.024(4) 0.027(4) 0.035(5) -0.011(4) -0.002(4) -0.006(3) C53 0.035(5) 0.028(4) 0.020(4) -0.008(3) -0.003(3) -0.009(4) C54 0.103(9) 0.071(7) 0.039(6) 0.000(5) -0.013(6) -0.066(7) C55 0.049(6) 0.078(8) 0.035(5) 0.002(5) -0.009(5) -0.038(6) C56 0.060(7) 0.051(6) 0.058(7) -0.023(5) -0.001(5) -0.017(5) C57 0.257(22) 0.063(9) 0.072(9) -0.029(7) 0.025(11) -0.089(12) C58 0.230(18) 0.075(9) 0.035(6) -0.016(6) 0.038(9) -0.102(11) C59 0.026(5) 0.045(5) 0.034(5) 0.000(4) -0.003(4) -0.012(4) C60 0.067(7) 0.051(6) 0.030(5) 0.004(4) -0.016(5) -0.032(5) C61 0.080(8) 0.055(7) 0.043(6) -0.007(5) -0.005(6) -0.041(6) C62 0.040(6) 0.050(6) 0.070(7) -0.012(6) -0.010(5) -0.019(5) C63 0.082(9) 0.085(9) 0.066(8) 0.022(7) -0.051(7) -0.033(7) C64 0.085(9) 0.087(9) 0.053(7) 0.037(6) -0.036(6) -0.055(7) C65 0.032(5) 0.039(5) 0.034(5) -0.003(4) -0.001(4) -0.013(4) C66 0.036(5) 0.035(5) 0.039(5) 0.000(4) -0.006(4) -0.019(4) C67 0.033(5) 0.053(6) 0.035(5) 0.003(5) -0.005(4) -0.021(5) C68 0.033(5) 0.048(6) 0.059(7) -0.003(5) -0.010(5) -0.008(5) C69 0.064(7) 0.050(6) 0.051(6) -0.021(5) 0.001(5) -0.018(6) C70 0.037(5) 0.065(7) 0.042(6) -0.011(5) -0.015(4) -0.012(5) C71 0.035(5) 0.039(5) 0.026(5) -0.001(4) -0.002(4) -0.016(4) C72 0.048(7) 0.062(8) 0.089(9) 0.039(7) -0.001(6) -0.012(6) C73 0.069(9) 0.078(9) 0.085(9) 0.033(7) -0.019(7) -0.024(7) C74 0.088(9) 0.075(9) 0.040(6) 0.017(6) -0.024(6) -0.054(8) C75 0.089(9) 0.075(8) 0.031(6) -0.014(5) 0.006(6) -0.056(7) C76 0.069(7) 0.045(6) 0.039(6) -0.006(5) -0.005(5) -0.027(5) C77 0.034(5) 0.048(6) 0.038(5) 0.001(4) 0.000(4) -0.026(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 Br1 Co1 2.563(2) . ? Br1 Co2 2.601(2) . ? Co1 N2 1.971(7) . ? Co1 N7 2.095(7) . ? Co1 N4 2.124(8) . ? Co1 N3 2.225(6) . ? Co2 N1 1.981(8) . ? Co2 N6 2.110(10) . ? Co2 N8 2.140(9) . ? Co2 N5 2.230(8) . ? N1 N2 1.347(10) . ? N1 C1 1.352(12) . ? N2 C3 1.356(11) . ? N3 C7 1.452(11) . ? N3 C4 1.489(12) . ? N3 C5 1.494(12) . ? N4 C6 1.480(13) . ? N4 C14 1.503(12) . ? N4 C16 1.550(14) . ? N5 C12 1.43(2) . ? N5 C10 1.454(14) . ? N5 C9 1.473(15) . ? N6 C24 1.419(15) . ? N6 C22 1.49(2) . ? N6 C11 1.537(15) . ? N7 C20 1.460(12) . ? N7 C8 1.510(11) . ? N7 C18 1.518(11) . ? N8 C26 1.478(13) . ? N8 C28 1.489(14) . ? N8 C13 1.502(14) . ? C1 C2 1.342(15) . ? C1 C9 1.52(2) . ? C2 C3 1.351(14) . ? C2 H2 0.93 . ? C3 C4 1.487(13) . ? C4 H4A 0.97 . ? C4 H4B 0.97 . ? C5 C6 1.481(15) . ? C5 H5A 0.97 . ? C5 H5B 0.97 . ? C6 H6A 0.97 . ? C6 H6B 0.97 . ? C7 C8 1.468(12) . ? C7 H7A 0.97 . ? C7 H7B 0.97 . ? C8 H8A 0.97 . ? C8 H8B 0.97 . ? C9 H9A 0.97 . ? C9 H9B 0.97 . ? C10 C11 1.44(2) . ? C10 H10A 0.97 . ? C10 H10B 0.97 . ? C11 H11A 0.97 . ? C11 H11B 0.97 . ? C12 C13 1.43(2) . ? C12 H12A 0.97 . ? C12 H12B 0.97 . ? C13 H13A 0.97 . ? C13 H13B 0.97 . ? C14 C15 1.490(13) . ? C14 H14A 0.97 . ? C14 H14B 0.97 . ? C15 H15A 0.96 . ? C15 H15B 0.96 . ? C15 H15C 0.96 . ? C16 C17 1.38(2) . ? C16 H16A 0.97 . ? C16 H16B 0.97 . ? C17 H17A 0.96 . ? C17 H17B 0.96 . ? C17 H17C 0.96 . ? C18 C19 1.496(13) . ? C18 H18A 0.97 . ? C18 H18B 0.97 . ? C19 H19A 0.96 . ? C19 H19B 0.96 . ? C19 H19C 0.96 . ? C20 C21 1.464(14) . ? C20 H20A 0.97 . ? C20 H20B 0.97 . ? C21 H21A 0.96 . ? C21 H21B 0.96 . ? C21 H21C 0.96 . ? C22 C23 1.45(2) . ? C22 H22A 0.97 . ? C22 H22B 0.97 . ? C23 H23A 0.96 . ? C23 H23B 0.96 . ? C23 H23C 0.96 . ? C24 C25 1.52(2) . ? C24 H24A 0.97 . ? C24 H24B 0.97 . ? C25 H25A 0.96 . ? C25 H25B 0.96 . ? C25 H25C 0.96 . ? C26 C27 1.51(2) . ? C26 H26A 0.97 . ? C26 H26B 0.97 . ? C27 H27A 0.96 . ? C27 H27B 0.96 . ? C27 H27C 0.96 . ? C28 C29 1.53(2) . ? C28 H28A 0.97 . ? C28 H28B 0.97 . ? C29 H29A 0.96 . ? C29 H29B 0.96 . ? C29 H29C 0.96 . ? B1 C35 1.621(12) . ? B1 C53 1.643(11) . ? B1 C41 1.649(12) . ? B1 C47 1.668(12) . ? B2 C77 1.635(12) . ? B2 C59 1.650(14) . ? B2 C65 1.660(13) . ? B2 C71 1.665(13) . ? C30 C31 1.382(12) . ? C30 C35 1.425(12) . ? C30 H30 0.93 . ? C31 C32 1.362(15) . ? C31 H31 0.93 . ? C32 C33 1.372(14) . ? C32 H32 0.93 . ? C33 C34 1.371(12) . ? C33 H33 0.93 . ? C34 C35 1.403(11) . ? C34 H34 0.93 . ? C36 C41 1.380(11) . ? C36 C37 1.389(12) . ? C36 H36 0.93 . ? C37 C38 1.373(13) . ? C37 H37 0.93 . ? C38 C39 1.383(14) . ? C38 H38 0.93 . ? C39 C40 1.384(12) . ? C39 H39 0.93 . ? C40 C41 1.394(11) . ? C40 H40 0.93 . ? C42 C47 1.384(11) . ? C42 C43 1.385(11) . ? C42 H42 0.93 . ? C43 C44 1.366(12) . ? C43 H43 0.93 . ? C44 C45 1.377(13) . ? C44 H44 0.93 . ? C45 C46 1.382(12) . ? C45 H45 0.93 . ? C46 C47 1.403(12) . ? C46 H46 0.93 . ? C48 C49 1.375(10) . ? C48 C53 1.392(10) . ? C48 H48 0.93 . ? C49 C50 1.382(11) . ? C49 H49 0.93 . ? C50 C51 1.361(11) . ? C50 H50 0.93 . ? C51 C52 1.385(11) . ? C51 H51 0.93 . ? C52 C53 1.412(11) . ? C52 H52 0.93 . ? C54 C59 1.361(12) . ? C54 C55 1.410(13) . ? C54 H54 0.93 . ? C55 C56 1.294(13) . ? C55 H55 0.93 . ? C56 C57 1.35(2) . ? C56 H56 0.93 . ? C57 C58 1.39(2) . ? C57 H57 0.93 . ? C58 C59 1.361(14) . ? C58 H58 0.93 . ? C60 C65 1.373(11) . ? C60 C61 1.381(13) . ? C60 H60 0.93 . ? C61 C62 1.355(14) . ? C61 H61 0.93 . ? C62 C63 1.357(14) . ? C62 H62 0.93 . ? C63 C64 1.403(15) . ? C63 H63 0.93 . ? C64 C65 1.376(13) . ? C64 H64 0.93 . ? C66 C67 1.381(12) . ? C66 C71 1.393(12) . ? C66 H66 0.93 . ? C67 C68 1.369(13) . ? C67 H67 0.93 . ? C68 C69 1.381(14) . ? C68 H68 0.93 . ? C69 C70 1.393(13) . ? C69 H69 0.93 . ? C70 C71 1.373(12) . ? C70 H70 0.93 . ? C72 C77 1.363(13) . ? C72 C73 1.391(14) . ? C72 H72 0.93 . ? C73 C74 1.34(2) . ? C73 H73 0.93 . ? C74 C75 1.356(15) . ? C74 H74 0.93 . ? C75 C76 1.419(13) . ? C75 H75 0.93 . ? C76 C77 1.383(12) . ? C76 H76 0.93 . ? N78 C78 1.17(3) . ? C78 C79 1.34(3) . ? C79 H79A 0.96 . ? C79 H79B 0.96 . ? C79 H79C 0.96 . ? C790 C780 1.39(6) . ? C790 H79D 0.96 . ? C790 H79E 0.96 . ? C790 H79F 0.96 . ? N780 C780 0.95(5) . ? O30 C300 1.12(5) . ? O30 C302 1.33(6) . ? C300 C301 1.32(5) . ? C300 H30A 0.97 . ? C300 H30B 0.97 . ? C301 H30C 0.96 . ? C301 H30D 0.96 . ? C301 H30E 0.96 . ? C302 C303 1.47(7) . ? C302 H30F 0.97 . ? C302 H30G 0.97 . ? C303 H30H 0.96 . ? C303 H30I 0.96 . ? C303 H30J 0.96 . ? C306 C305 1.89(7) . ? C306 H30K 0.9600(14) . ? C306 H30L 0.96 . ? C306 H30M 0.96 . ? C305 N30 0.97(7) . ? C810 C800 1.6878(3) . ? C810 H81A 0.986(2) . ? C810 H81B 0.99(3) . ? C810 H81C 0.986(8) . ? C800 C810 0.6714(1) 2_776 ? C800 C800 1.1350(2) 2_776 ? C800 N800 1.3447(3) . ? N800 C810 0.7688(1) 2_776 ? C81 C80 1.6879(3) . ? C81 H81D 1.051(15) . ? C81 H81E 1.0514(11) . ? C81 H81F 1.05(2) . ? C80 C81 0.6715(1) 2_776 ? C80 C80 1.1353(2) 2_776 ? C80 N80 1.3446(2) . ? N80 C81 0.7686(1) 2_776 ? 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 Co1 Br1 Co2 99.26(5) . . ? N2 Co1 N7 114.1(3) . . ? N2 Co1 N4 116.5(3) . . ? N7 Co1 N4 122.3(3) . . ? N2 Co1 N3 77.8(3) . . ? N7 Co1 N3 82.2(3) . . ? N4 Co1 N3 83.2(3) . . ? N2 Co1 Br1 89.9(2) . . ? N7 Co1 Br1 106.0(2) . . ? N4 Co1 Br1 99.9(2) . . ? N3 Co1 Br1 167.3(2) . . ? N1 Co2 N6 117.1(4) . . ? N1 Co2 N8 114.8(3) . . ? N6 Co2 N8 120.7(4) . . ? N1 Co2 N5 77.3(3) . . ? N6 Co2 N5 82.4(4) . . ? N8 Co2 N5 82.7(3) . . ? N1 Co2 Br1 88.9(2) . . ? N6 Co2 Br1 104.7(2) . . ? N8 Co2 Br1 103.1(2) . . ? N5 Co2 Br1 166.2(3) . . ? N2 N1 C1 106.2(8) . . ? N2 N1 Co2 130.9(5) . . ? C1 N1 Co2 122.9(7) . . ? N1 N2 C3 107.0(7) . . ? N1 N2 Co1 130.6(5) . . ? C3 N2 Co1 122.1(6) . . ? C7 N3 C4 111.4(7) . . ? C7 N3 C5 113.3(8) . . ? C4 N3 C5 110.6(7) . . ? C7 N3 Co1 105.9(5) . . ? C4 N3 Co1 111.0(5) . . ? C5 N3 Co1 104.3(5) . . ? C6 N4 C14 113.9(8) . . ? C6 N4 C16 109.4(8) . . ? C14 N4 C16 110.4(7) . . ? C6 N4 Co1 106.9(6) . . ? C14 N4 Co1 103.4(5) . . ? C16 N4 Co1 112.8(6) . . ? C12 N5 C10 114.6(10) . . ? C12 N5 C9 109.5(12) . . ? C10 N5 C9 110.0(10) . . ? C12 N5 Co2 105.8(7) . . ? C10 N5 Co2 105.5(7) . . ? C9 N5 Co2 111.3(7) . . ? C24 N6 C22 117.7(10) . . ? C24 N6 C11 107.0(10) . . ? C22 N6 C11 106.3(10) . . ? C24 N6 Co2 114.3(7) . . ? C22 N6 Co2 104.8(7) . . ? C11 N6 Co2 106.0(8) . . ? C20 N7 C8 108.6(7) . . ? C20 N7 C18 113.5(7) . . ? C8 N7 C18 107.6(7) . . ? C20 N7 Co1 114.2(6) . . ? C8 N7 Co1 106.0(5) . . ? C18 N7 Co1 106.5(5) . . ? C26 N8 C28 112.3(9) . . ? C26 N8 C13 105.5(8) . . ? C28 N8 C13 114.8(10) . . ? C26 N8 Co2 119.9(7) . . ? C28 N8 Co2 100.8(6) . . ? C13 N8 Co2 103.6(7) . . ? C2 C1 N1 111.9(9) . . ? C2 C1 C9 133.1(11) . . ? N1 C1 C9 115.0(10) . . ? C1 C2 C3 104.0(9) . . ? C1 C2 H2 128.0(6) . . ? C3 C2 H2 128.0(6) . . ? C2 C3 N2 110.9(9) . . ? C2 C3 C4 132.6(9) . . ? N2 C3 C4 116.5(8) . . ? C3 C4 N3 110.6(7) . . ? C3 C4 H4A 109.5(5) . . ? N3 C4 H4A 109.5(5) . . ? C3 C4 H4B 109.5(6) . . ? N3 C4 H4B 109.5(5) . . ? H4A C4 H4B 108.1 . . ? C6 C5 N3 112.5(8) . . ? C6 C5 H5A 109.1(6) . . ? N3 C5 H5A 109.1(5) . . ? C6 C5 H5B 109.1(7) . . ? N3 C5 H5B 109.1(5) . . ? H5A C5 H5B 107.8 . . ? N4 C6 C5 111.7(9) . . ? N4 C6 H6A 109.3(6) . . ? C5 C6 H6A 109.3(6) . . ? N4 C6 H6B 109.3(5) . . ? C5 C6 H6B 109.3(6) . . ? H6A C6 H6B 107.9 . . ? N3 C7 C8 108.8(8) . . ? N3 C7 H7A 109.9(5) . . ? C8 C7 H7A 109.9(6) . . ? N3 C7 H7B 109.9(5) . . ? C8 C7 H7B 109.9(5) . . ? H7A C7 H7B 108.3 . . ? C7 C8 N7 112.0(8) . . ? C7 C8 H8A 109.2(5) . . ? N7 C8 H8A 109.2(5) . . ? C7 C8 H8B 109.2(6) . . ? N7 C8 H8B 109.2(5) . . ? H8A C8 H8B 107.9 . . ? N5 C9 C1 110.4(10) . . ? N5 C9 H9A 109.6(8) . . ? C1 C9 H9A 109.6(8) . . ? N5 C9 H9B 109.6(7) . . ? C1 C9 H9B 109.6(8) . . ? H9A C9 H9B 108.1 . . ? C11 C10 N5 112.0(10) . . ? C11 C10 H10A 109.2(7) . . ? N5 C10 H10A 109.2(6) . . ? C11 C10 H10B 109.2(9) . . ? N5 C10 H10B 109.2(7) . . ? H10A C10 H10B 107.9 . . ? C10 C11 N6 111.8(11) . . ? C10 C11 H11A 109.2(8) . . ? N6 C11 H11A 109.2(7) . . ? C10 C11 H11B 109.3(9) . . ? N6 C11 H11B 109.3(7) . . ? H11A C11 H11B 107.9 . . ? C13 C12 N5 112.2(11) . . ? C13 C12 H12A 109.1(7) . . ? N5 C12 H12A 109.2(6) . . ? C13 C12 H12B 109.2(9) . . ? N5 C12 H12B 109.2(8) . . ? H12A C12 H12B 107.9 . . ? C12 C13 N8 116.2(10) . . ? C12 C13 H13A 108.2(8) . . ? N8 C13 H13A 108.2(7) . . ? C12 C13 H13B 108.3(9) . . ? N8 C13 H13B 108.3(7) . . ? H13A C13 H13B 107.4 . . ? C15 C14 N4 118.4(8) . . ? C15 C14 H14A 107.7(7) . . ? N4 C14 H14A 107.7(5) . . ? C15 C14 H14B 107.7(6) . . ? N4 C14 H14B 107.7(5) . . ? H14A C14 H14B 107.1 . . ? C14 C15 H15A 109.5(6) . . ? C14 C15 H15B 109.5(6) . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5(6) . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 N4 120.9(12) . . ? C17 C16 H16A 107.1(10) . . ? N4 C16 H16A 107.1(6) . . ? C17 C16 H16B 107.1(9) . . ? N4 C16 H16B 107.1(5) . . ? H16A C16 H16B 106.8 . . ? C16 C17 H17A 109.5(9) . . ? C16 C17 H17B 109.5(9) . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5(10) . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 N7 116.1(8) . . ? C19 C18 H18A 108.3(5) . . ? N7 C18 H18A 108.2(5) . . ? C19 C18 H18B 108.3(6) . . ? N7 C18 H18B 108.2(5) . . ? H18A C18 H18B 107.4 . . ? C18 C19 H19A 109.5(6) . . ? C18 C19 H19B 109.5(6) . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5(5) . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N7 C20 C21 115.1(9) . . ? N7 C20 H20A 108.5(5) . . ? C21 C20 H20A 108.5(7) . . ? N7 C20 H20B 108.5(5) . . ? C21 C20 H20B 108.5(6) . . ? H20A C20 H20B 107.5 . . ? C20 C21 H21A 109.5(7) . . ? C20 C21 H21B 109.5(7) . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5(6) . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C22 N6 117.3(11) . . ? C23 C22 H22A 108.0(8) . . ? N6 C22 H22A 108.0(6) . . ? C23 C22 H22B 108.0(9) . . ? N6 C22 H22B 108.0(6) . . ? H22A C22 H22B 107.2 . . ? C22 C23 H23A 109.4(9) . . ? C22 C23 H23B 109.5(8) . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5(8) . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? N6 C24 C25 114.4(11) . . ? N6 C24 H24A 108.7(7) . . ? C25 C24 H24A 108.7(8) . . ? N6 C24 H24B 108.7(6) . . ? C25 C24 H24B 108.7(6) . . ? H24A C24 H24B 107.6 . . ? C24 C25 H25A 109.5(8) . . ? C24 C25 H25B 109.5(8) . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5(6) . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N8 C26 C27 117.3(9) . . ? N8 C26 H26A 108.0(6) . . ? C27 C26 H26A 108.0(7) . . ? N8 C26 H26B 108.0(6) . . ? C27 C26 H26B 108.0(7) . . ? H26A C26 H26B 107.2 . . ? C26 C27 H27A 109.5(7) . . ? C26 C27 H27B 109.5(6) . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5(7) . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N8 C28 C29 115.9(10) . . ? N8 C28 H28A 108.3(6) . . ? C29 C28 H28A 108.3(9) . . ? N8 C28 H28B 108.3(7) . . ? C29 C28 H28B 108.3(8) . . ? H28A C28 H28B 107.4 . . ? C28 C29 H29A 109.5(7) . . ? C28 C29 H29B 109.5(9) . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5(8) . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C35 B1 C53 110.3(6) . . ? C35 B1 C41 110.0(7) . . ? C53 B1 C41 107.6(6) . . ? C35 B1 C47 110.3(6) . . ? C53 B1 C47 108.0(6) . . ? C41 B1 C47 110.5(6) . . ? C77 B2 C59 109.2(7) . . ? C77 B2 C65 109.6(7) . . ? C59 B2 C65 112.6(7) . . ? C77 B2 C71 110.0(7) . . ? C59 B2 C71 108.6(7) . . ? C65 B2 C71 106.8(7) . . ? C31 C30 C35 122.2(9) . . ? C31 C30 H30 118.9(6) . . ? C35 C30 H30 118.9(5) . . ? C32 C31 C30 120.9(10) . . ? C32 C31 H31 119.6(6) . . ? C30 C31 H31 119.6(6) . . ? C31 C32 C33 118.9(9) . . ? C31 C32 H32 120.6(6) . . ? C33 C32 H32 120.6(6) . . ? C34 C33 C32 121.0(9) . . ? C34 C33 H33 119.5(6) . . ? C32 C33 H33 119.5(6) . . ? C33 C34 C35 122.9(9) . . ? C33 C34 H34 118.5(6) . . ? C35 C34 H34 118.5(5) . . ? C34 C35 C30 114.1(8) . . ? C34 C35 B1 122.8(7) . . ? C30 C35 B1 123.2(7) . . ? C41 C36 C37 122.3(8) . . ? C41 C36 H36 118.8(5) . . ? C37 C36 H36 118.8(6) . . ? C38 C37 C36 121.4(9) . . ? C38 C37 H37 119.3(6) . . ? C36 C37 H37 119.3(6) . . ? C37 C38 C39 117.9(9) . . ? C37 C38 H38 121.1(6) . . ? C39 C38 H38 121.1(6) . . ? C38 C39 C40 120.0(9) . . ? C38 C39 H39 120.0(6) . . ? C40 C39 H39 120.0(6) . . ? C39 C40 C41 123.3(9) . . ? C39 C40 H40 118.3(6) . . ? C41 C40 H40 118.4(5) . . ? C36 C41 C40 115.1(8) . . ? C36 C41 B1 122.3(7) . . ? C40 C41 B1 122.2(7) . . ? C47 C42 C43 123.7(8) . . ? C47 C42 H42 118.1(5) . . ? C43 C42 H42 118.2(5) . . ? C44 C43 C42 120.3(8) . . ? C44 C43 H43 119.9(5) . . ? C42 C43 H43 119.9(5) . . ? C43 C44 C45 118.4(8) . . ? C43 C44 H44 120.8(5) . . ? C45 C44 H44 120.8(6) . . ? C44 C45 C46 120.7(9) . . ? C44 C45 H45 119.7(6) . . ? C46 C45 H45 119.7(6) . . ? C45 C46 C47 122.6(8) . . ? C45 C46 H46 118.7(6) . . ? C47 C46 H46 118.7(5) . . ? C42 C47 C46 114.3(7) . . ? C42 C47 B1 122.8(7) . . ? C46 C47 B1 122.7(7) . . ? C49 C48 C53 123.3(8) . . ? C49 C48 H48 118.3(5) . . ? C53 C48 H48 118.3(5) . . ? C48 C49 C50 119.4(7) . . ? C48 C49 H49 120.3(5) . . ? C50 C49 H49 120.3(5) . . ? C51 C50 C49 120.3(8) . . ? C51 C50 H50 119.9(5) . . ? C49 C50 H50 119.9(5) . . ? C50 C51 C52 119.5(8) . . ? C50 C51 H51 120.2(5) . . ? C52 C51 H51 120.2(5) . . ? C51 C52 C53 122.7(7) . . ? C51 C52 H52 118.7(5) . . ? C53 C52 H52 118.7(4) . . ? C48 C53 C52 114.7(7) . . ? C48 C53 B1 122.4(7) . . ? C52 C53 B1 122.5(7) . . ? C59 C54 C55 125.0(9) . . ? C59 C54 H54 117.5(6) . . ? C55 C54 H54 117.5(6) . . ? C56 C55 C54 121.1(9) . . ? C56 C55 H55 119.5(6) . . ? C54 C55 H55 119.5(6) . . ? C55 C56 C57 117.5(11) . . ? C55 C56 H56 121.3(6) . . ? C57 C56 H56 121.3(8) . . ? C56 C57 C58 120.6(13) . . ? C56 C57 H57 119.7(8) . . ? C58 C57 H57 119.7(8) . . ? C59 C58 C57 124.7(10) . . ? C59 C58 H58 117.7(6) . . ? C57 C58 H58 117.7(7) . . ? C54 C59 C58 111.0(9) . . ? C54 C59 B2 127.0(8) . . ? C58 C59 B2 121.9(8) . . ? C65 C60 C61 124.3(9) . . ? C65 C60 H60 117.8(5) . . ? C61 C60 H60 117.8(6) . . ? C62 C61 C60 120.1(9) . . ? C62 C61 H61 119.9(6) . . ? C60 C61 H61 119.9(6) . . ? C61 C62 C63 118.2(10) . . ? C61 C62 H62 120.9(6) . . ? C63 C62 H62 120.9(7) . . ? C62 C63 C64 120.6(10) . . ? C62 C63 H63 119.7(7) . . ? C64 C63 H63 119.7(6) . . ? C65 C64 C63 122.6(9) . . ? C65 C64 H64 118.7(6) . . ? C63 C64 H64 118.7(6) . . ? C60 C65 C64 114.0(9) . . ? C60 C65 B2 123.0(8) . . ? C64 C65 B2 123.0(8) . . ? C67 C66 C71 123.0(9) . . ? C67 C66 H66 118.5(6) . . ? C71 C66 H66 118.5(5) . . ? C68 C67 C66 120.2(9) . . ? C68 C67 H67 119.9(6) . . ? C66 C67 H67 119.9(6) . . ? C67 C68 C69 118.6(9) . . ? C67 C68 H68 120.7(6) . . ? C69 C68 H68 120.7(6) . . ? C68 C69 C70 120.2(10) . . ? C68 C69 H69 119.9(6) . . ? C70 C69 H69 119.9(6) . . ? C71 C70 C69 122.6(9) . . ? C71 C70 H70 118.7(5) . . ? C69 C70 H70 118.7(6) . . ? C70 C71 C66 115.5(8) . . ? C70 C71 B2 121.3(8) . . ? C66 C71 B2 123.2(8) . . ? C77 C72 C73 124.2(11) . . ? C77 C72 H72 117.9(6) . . ? C73 C72 H72 117.9(8) . . ? C74 C73 C72 120.1(12) . . ? C74 C73 H73 120.0(7) . . ? C72 C73 H73 120.0(7) . . ? C73 C74 C75 119.3(10) . . ? C73 C74 H74 120.4(7) . . ? C75 C74 H74 120.4(6) . . ? C74 C75 C76 119.7(10) . . ? C74 C75 H75 120.1(6) . . ? C76 C75 H75 120.1(7) . . ? C77 C76 C75 122.3(10) . . ? C77 C76 H76 118.9(6) . . ? C75 C76 H76 118.9(7) . . ? C72 C77 C76 114.2(9) . . ? C72 C77 B2 122.0(8) . . ? C76 C77 B2 123.7(8) . . ? N78 C78 C79 163.2(33) . . ? C78 C79 H79A 109.5(17) . . ? C78 C79 H79B 109.5(18) . . ? H79A C79 H79B 109.5 . . ? C78 C79 H79C 109.5(18) . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C780 C790 H79D 109.4(28) . . ? C780 C790 H79E 109.6(29) . . ? H79D C790 H79E 109.47(8) . . ? C780 C790 H79F 109.4(25) . . ? H79D C790 H79F 109.47(6) . . ? H79E C790 H79F 109.5 . . ? N780 C780 C790 141.1(56) . . ? C300 O30 C302 131.7(49) . . ? O30 C300 C301 138.9(53) . . ? O30 C300 H30A 103.6(32) . . ? C301 C300 H30A 103.3(28) . . ? O30 C300 H30B 101.2(33) . . ? C301 C300 H30B 101.2(29) . . ? H30A C300 H30B 104.8 . . ? C300 C301 H30C 109.3(30) . . ? C300 C301 H30D 110.6(28) . . ? H30C C301 H30D 109.46(7) . . ? C300 C301 H30E 108.5(29) . . ? H30C C301 H30E 109.46(5) . . ? H30D C301 H30E 109.48(12) . . ? O30 C302 C303 128.7(44) . . ? O30 C302 H30F 105.1(25) . . ? C303 C302 H30F 104.9(28) . . ? O30 C302 H30G 105.4(28) . . ? C303 C302 H30G 105.1(27) . . ? H30F C302 H30G 105.9 . . ? C302 C303 H30H 109.9(29) . . ? C302 C303 H30I 109.2(28) . . ? H30H C303 H30I 109.47(11) . . ? C302 C303 H30J 109.3(27) . . ? H30H C303 H30J 109.5 . . ? H30I C303 H30J 109.47(5) . . ? C305 C306 H30K 109.2(19) . . ? C305 C306 H30L 109.7(18) . . ? H30K C306 H30L 109.47(8) . . ? C305 C306 H30M 109.5(18) . . ? H30K C306 H30M 109.5 . . ? H30L C306 H30M 109.47(13) . . ? N30 C305 C306 134.8(74) . . ? C800 C810 H81A 111.7(7) . . ? C800 C810 H81B 111.7(17) . . ? H81A C810 H81B 107.1(5) . . ? C800 C810 H81C 111.715(12) . . ? H81A C810 H81C 107.1(6) . . ? H81B C810 H81C 107.1(2) . . ? C810 C800 C800 136.738(8) 2_776 2_776 ? C810 C800 N800 22.522(6) 2_776 . ? C800 C800 N800 159.250(3) 2_776 . ? C810 C800 C810 152.558(6) 2_776 . ? C800 C800 C810 15.821(4) 2_776 . ? N800 C800 C810 175.054(3) . . ? C810 N800 C800 19.544(5) 2_776 . ? C80 C81 H81D 117.4(2) . . ? C80 C81 H81E 117.4(25) . . ? H81D C81 H81E 100.5(20) . . ? C80 C81 H81F 117.4(4) . . ? H81D C81 H81F 100.5(44) . . ? H81E C81 H81F 100.5(12) . . ? C81 C80 C80 136.671(9) 2_776 2_776 ? C81 C80 N80 22.516(6) 2_776 . ? C80 C80 N80 159.180(5) 2_776 . ? C81 C80 C81 152.512(7) 2_776 . ? C80 C80 C81 15.842(4) 2_776 . ? N80 C80 C81 175.010(2) . . ? C81 N80 C80 19.547(4) 2_776 . ? 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 Co2 Br1 Co1 N2 -1.3(2) . . . . ? Co2 Br1 Co1 N7 -116.5(2) . . . . ? Co2 Br1 Co1 N4 115.7(2) . . . . ? Co2 Br1 Co1 N3 12.6(9) . . . . ? Co1 Br1 Co2 N1 -1.2(2) . . . . ? Co1 Br1 Co2 N6 -119.0(3) . . . . ? Co1 Br1 Co2 N8 113.9(3) . . . . ? Co1 Br1 Co2 N5 0.3(11) . . . . ? N6 Co2 N1 N2 111.9(8) . . . . ? N8 Co2 N1 N2 -97.9(8) . . . . ? N5 Co2 N1 N2 -173.7(9) . . . . ? Br1 Co2 N1 N2 6.0(8) . . . . ? N6 Co2 N1 C1 -71.6(9) . . . . ? N8 Co2 N1 C1 78.6(9) . . . . ? N5 Co2 N1 C1 2.9(9) . . . . ? Br1 Co2 N1 C1 -177.5(9) . . . . ? C1 N1 N2 C3 -0.6(11) . . . . ? Co2 N1 N2 C3 176.4(7) . . . . ? C1 N1 N2 Co1 173.3(7) . . . . ? Co2 N1 N2 Co1 -9.8(12) . . . . ? N7 Co1 N2 N1 113.6(8) . . . . ? N4 Co1 N2 N1 -95.1(8) . . . . ? N3 Co1 N2 N1 -170.9(8) . . . . ? Br1 Co1 N2 N1 6.0(7) . . . . ? N7 Co1 N2 C3 -73.3(7) . . . . ? N4 Co1 N2 C3 78.0(7) . . . . ? N3 Co1 N2 C3 2.2(7) . . . . ? Br1 Co1 N2 C3 179.1(7) . . . . ? N2 Co1 N3 C7 -130.8(6) . . . . ? N7 Co1 N3 C7 -14.0(6) . . . . ? N4 Co1 N3 C7 110.1(6) . . . . ? Br1 Co1 N3 C7 -145.0(8) . . . . ? N2 Co1 N3 C4 -9.7(6) . . . . ? N7 Co1 N3 C4 107.1(6) . . . . ? N4 Co1 N3 C4 -128.8(6) . . . . ? Br1 Co1 N3 C4 -23.9(13) . . . . ? N2 Co1 N3 C5 109.3(6) . . . . ? N7 Co1 N3 C5 -133.8(6) . . . . ? N4 Co1 N3 C5 -9.8(6) . . . . ? Br1 Co1 N3 C5 95.1(10) . . . . ? N2 Co1 N4 C6 -89.0(7) . . . . ? N7 Co1 N4 C6 59.9(8) . . . . ? N3 Co1 N4 C6 -16.4(7) . . . . ? Br1 Co1 N4 C6 176.1(6) . . . . ? N2 Co1 N4 C14 31.5(7) . . . . ? N7 Co1 N4 C14 -179.7(5) . . . . ? N3 Co1 N4 C14 104.1(6) . . . . ? Br1 Co1 N4 C14 -63.5(6) . . . . ? N2 Co1 N4 C16 150.7(6) . . . . ? N7 Co1 N4 C16 -60.4(7) . . . . ? N3 Co1 N4 C16 -136.6(7) . . . . ? Br1 Co1 N4 C16 55.8(6) . . . . ? N1 Co2 N5 C12 106.5(9) . . . . ? N6 Co2 N5 C12 -133.5(9) . . . . ? N8 Co2 N5 C12 -11.0(9) . . . . ? Br1 Co2 N5 C12 104.9(13) . . . . ? N1 Co2 N5 C10 -131.7(8) . . . . ? N6 Co2 N5 C10 -11.6(8) . . . . ? N8 Co2 N5 C10 110.9(8) . . . . ? Br1 Co2 N5 C10 -133.2(10) . . . . ? N1 Co2 N5 C9 -12.4(9) . . . . ? N6 Co2 N5 C9 107.7(10) . . . . ? N8 Co2 N5 C9 -129.9(10) . . . . ? Br1 Co2 N5 C9 -13.9(17) . . . . ? N1 Co2 N6 C24 174.7(8) . . . . ? N8 Co2 N6 C24 26.4(10) . . . . ? N5 Co2 N6 C24 103.3(9) . . . . ? Br1 Co2 N6 C24 -88.9(8) . . . . ? N1 Co2 N6 C22 -55.0(8) . . . . ? N8 Co2 N6 C22 156.7(7) . . . . ? N5 Co2 N6 C22 -126.4(8) . . . . ? Br1 Co2 N6 C22 41.4(8) . . . . ? N1 Co2 N6 C11 57.2(8) . . . . ? N8 Co2 N6 C11 -91.1(8) . . . . ? N5 Co2 N6 C11 -14.3(8) . . . . ? Br1 Co2 N6 C11 153.6(7) . . . . ? N2 Co1 N7 C20 178.1(6) . . . . ? N4 Co1 N7 C20 28.5(7) . . . . ? N3 Co1 N7 C20 105.3(6) . . . . ? Br1 Co1 N7 C20 -84.6(6) . . . . ? N2 Co1 N7 C8 58.5(6) . . . . ? N4 Co1 N7 C8 -91.0(6) . . . . ? N3 Co1 N7 C8 -14.2(6) . . . . ? Br1 Co1 N7 C8 155.8(5) . . . . ? N2 Co1 N7 C18 -55.8(6) . . . . ? N4 Co1 N7 C18 154.6(5) . . . . ? N3 Co1 N7 C18 -128.6(6) . . . . ? Br1 Co1 N7 C18 41.5(6) . . . . ? N1 Co2 N8 C26 157.5(7) . . . . ? N6 Co2 N8 C26 -53.5(8) . . . . ? N5 Co2 N8 C26 -130.1(8) . . . . ? Br1 Co2 N8 C26 62.6(7) . . . . ? N1 Co2 N8 C28 33.8(8) . . . . ? N6 Co2 N8 C28 -177.2(7) . . . . ? N5 Co2 N8 C28 106.1(7) . . . . ? Br1 Co2 N8 C28 -61.1(7) . . . . ? N1 Co2 N8 C13 -85.3(8) . . . . ? N6 Co2 N8 C13 63.7(8) . . . . ? N5 Co2 N8 C13 -13.0(8) . . . . ? Br1 Co2 N8 C13 179.8(7) . . . . ? N2 N1 C1 C2 2.1(13) . . . . ? Co2 N1 C1 C2 -175.2(8) . . . . ? N2 N1 C1 C9 -175.5(10) . . . . ? Co2 N1 C1 C9 7.2(15) . . . . ? N1 C1 C2 C3 -2.6(14) . . . . ? C9 C1 C2 C3 174.4(14) . . . . ? C1 C2 C3 N2 2.2(13) . . . . ? C1 C2 C3 C4 -179.9(11) . . . . ? N1 N2 C3 C2 -1.0(11) . . . . ? Co1 N2 C3 C2 -175.5(7) . . . . ? N1 N2 C3 C4 -179.3(8) . . . . ? Co1 N2 C3 C4 6.2(12) . . . . ? C2 C3 C4 N3 167.9(11) . . . . ? N2 C3 C4 N3 -14.3(12) . . . . ? C7 N3 C4 C3 132.8(8) . . . . ? C5 N3 C4 C3 -100.2(9) . . . . ? Co1 N3 C4 C3 15.0(9) . . . . ? C7 N3 C5 C6 -79.2(10) . . . . ? C4 N3 C5 C6 154.9(9) . . . . ? Co1 N3 C5 C6 35.5(10) . . . . ? C14 N4 C6 C5 -72.0(11) . . . . ? C16 N4 C6 C5 164.0(9) . . . . ? Co1 N4 C6 C5 41.5(10) . . . . ? N3 C5 C6 N4 -54.3(12) . . . . ? C4 N3 C7 C8 -80.4(9) . . . . ? C5 N3 C7 C8 154.1(8) . . . . ? Co1 N3 C7 C8 40.4(9) . . . . ? N3 C7 C8 N7 -57.9(11) . . . . ? C20 N7 C8 C7 -80.6(10) . . . . ? C18 N7 C8 C7 156.2(8) . . . . ? Co1 N7 C8 C7 42.6(10) . . . . ? C12 N5 C9 C1 -97.8(13) . . . . ? C10 N5 C9 C1 135.4(11) . . . . ? Co2 N5 C9 C1 18.8(15) . . . . ? C2 C1 C9 N5 165.6(13) . . . . ? N1 C1 C9 N5 -17.5(17) . . . . ? C12 N5 C10 C11 154.1(12) . . . . ? C9 N5 C10 C11 -82.0(13) . . . . ? Co2 N5 C10 C11 38.2(12) . . . . ? N5 C10 C11 N6 -55.1(16) . . . . ? C24 N6 C11 C10 -81.7(14) . . . . ? C22 N6 C11 C10 151.7(12) . . . . ? Co2 N6 C11 C10 40.6(13) . . . . ? C10 N5 C12 C13 -80.7(14) . . . . ? C9 N5 C12 C13 155.2(12) . . . . ? Co2 N5 C12 C13 35.1(14) . . . . ? N5 C12 C13 N8 -53.2(18) . . . . ? C26 N8 C13 C12 165.5(12) . . . . ? C28 N8 C13 C12 -70.2(16) . . . . ? Co2 N8 C13 C12 38.7(15) . . . . ? C6 N4 C14 C15 -42.0(13) . . . . ? C16 N4 C14 C15 81.5(12) . . . . ? Co1 N4 C14 C15 -157.6(8) . . . . ? C6 N4 C16 C17 74.6(15) . . . . ? C14 N4 C16 C17 -51.5(16) . . . . ? Co1 N4 C16 C17 -166.6(12) . . . . ? C20 N7 C18 C19 -58.9(11) . . . . ? C8 N7 C18 C19 61.3(11) . . . . ? Co1 N7 C18 C19 174.6(7) . . . . ? C8 N7 C20 C21 -173.6(9) . . . . ? C18 N7 C20 C21 -54.0(12) . . . . ? Co1 N7 C20 C21 68.3(11) . . . . ? C24 N6 C22 C23 -59.1(16) . . . . ? C11 N6 C22 C23 60.7(15) . . . . ? Co2 N6 C22 C23 172.7(10) . . . . ? C22 N6 C24 C25 -56.3(14) . . . . ? C11 N6 C24 C25 -175.7(11) . . . . ? Co2 N6 C24 C25 67.3(12) . . . . ? C28 N8 C26 C27 48.5(14) . . . . ? C13 N8 C26 C27 174.3(11) . . . . ? Co2 N8 C26 C27 -69.5(12) . . . . ? C26 N8 C28 C29 62.3(15) . . . . ? C13 N8 C28 C29 -58.3(16) . . . . ? Co2 N8 C28 C29 -168.9(12) . . . . ? C35 C30 C31 C32 -0.3(14) . . . . ? C30 C31 C32 C33 2.1(14) . . . . ? C31 C32 C33 C34 -1.2(14) . . . . ? C32 C33 C34 C35 -1.6(13) . . . . ? C33 C34 C35 C30 3.2(12) . . . . ? C33 C34 C35 B1 -176.3(7) . . . . ? C31 C30 C35 C34 -2.2(12) . . . . ? C31 C30 C35 B1 177.3(8) . . . . ? C53 B1 C35 C34 -51.4(10) . . . . ? C41 B1 C35 C34 -169.9(7) . . . . ? C47 B1 C35 C34 67.9(9) . . . . ? C53 B1 C35 C30 129.2(8) . . . . ? C41 B1 C35 C30 10.6(10) . . . . ? C47 B1 C35 C30 -111.6(8) . . . . ? C41 C36 C37 C38 -0.5(14) . . . . ? C36 C37 C38 C39 -0.4(14) . . . . ? C37 C38 C39 C40 0.6(13) . . . . ? C38 C39 C40 C41 0.1(13) . . . . ? C37 C36 C41 C40 1.2(12) . . . . ? C37 C36 C41 B1 -172.3(8) . . . . ? C39 C40 C41 C36 -1.0(12) . . . . ? C39 C40 C41 B1 172.5(8) . . . . ? C35 B1 C41 C36 99.6(8) . . . . ? C53 B1 C41 C36 -20.7(10) . . . . ? C47 B1 C41 C36 -138.3(7) . . . . ? C35 B1 C41 C40 -73.5(9) . . . . ? C53 B1 C41 C40 166.2(7) . . . . ? C47 B1 C41 C40 48.6(10) . . . . ? C47 C42 C43 C44 0.3(12) . . . . ? C42 C43 C44 C45 -1.3(13) . . . . ? C43 C44 C45 C46 1.7(13) . . . . ? C44 C45 C46 C47 -1.1(14) . . . . ? C43 C42 C47 C46 0.4(11) . . . . ? C43 C42 C47 B1 176.3(7) . . . . ? C45 C46 C47 C42 0.0(12) . . . . ? C45 C46 C47 B1 -175.9(8) . . . . ? C35 B1 C47 C42 145.7(7) . . . . ? C53 B1 C47 C42 -93.7(8) . . . . ? C41 B1 C47 C42 23.8(10) . . . . ? C35 B1 C47 C46 -38.7(10) . . . . ? C53 B1 C47 C46 82.0(9) . . . . ? C41 B1 C47 C46 -160.6(7) . . . . ? C53 C48 C49 C50 0.1(12) . . . . ? C48 C49 C50 C51 -1.2(12) . . . . ? C49 C50 C51 C52 1.5(13) . . . . ? C50 C51 C52 C53 -0.6(12) . . . . ? C49 C48 C53 C52 0.6(11) . . . . ? C49 C48 C53 B1 -172.7(7) . . . . ? C51 C52 C53 C48 -0.4(11) . . . . ? C51 C52 C53 B1 172.9(7) . . . . ? C35 B1 C53 C48 -32.9(10) . . . . ? C41 B1 C53 C48 87.1(8) . . . . ? C47 B1 C53 C48 -153.6(7) . . . . ? C35 B1 C53 C52 154.2(7) . . . . ? C41 B1 C53 C52 -85.7(9) . . . . ? C47 B1 C53 C52 33.6(10) . . . . ? C59 C54 C55 C56 0.0(18) . . . . ? C54 C55 C56 C57 1.9(18) . . . . ? C55 C56 C57 C58 -4.6(23) . . . . ? C56 C57 C58 C59 5.8(28) . . . . ? C55 C54 C59 C58 0.8(17) . . . . ? C55 C54 C59 B2 -175.3(9) . . . . ? C57 C58 C59 C54 -3.7(22) . . . . ? C57 C58 C59 B2 172.7(14) . . . . ? C77 B2 C59 C54 -158.1(9) . . . . ? C65 B2 C59 C54 -36.0(13) . . . . ? C71 B2 C59 C54 82.0(11) . . . . ? C77 B2 C59 C58 26.2(13) . . . . ? C65 B2 C59 C58 148.2(11) . . . . ? C71 B2 C59 C58 -93.7(12) . . . . ? C65 C60 C61 C62 -3.5(16) . . . . ? C60 C61 C62 C63 4.3(16) . . . . ? C61 C62 C63 C64 -2.3(18) . . . . ? C62 C63 C64 C65 -0.7(20) . . . . ? C61 C60 C65 C64 0.5(15) . . . . ? C61 C60 C65 B2 177.8(9) . . . . ? C63 C64 C65 C60 1.6(17) . . . . ? C63 C64 C65 B2 -175.8(11) . . . . ? C77 B2 C65 C60 -178.8(8) . . . . ? C59 B2 C65 C60 59.4(11) . . . . ? C71 B2 C65 C60 -59.6(11) . . . . ? C77 B2 C65 C64 -1.7(13) . . . . ? C59 B2 C65 C64 -123.4(10) . . . . ? C71 B2 C65 C64 117.5(10) . . . . ? C71 C66 C67 C68 0.5(13) . . . . ? C66 C67 C68 C69 -1.1(13) . . . . ? C67 C68 C69 C70 0.9(14) . . . . ? C68 C69 C70 C71 0.0(15) . . . . ? C69 C70 C71 C66 -0.6(13) . . . . ? C69 C70 C71 B2 -177.8(8) . . . . ? C67 C66 C71 C70 0.3(12) . . . . ? C67 C66 C71 B2 177.5(7) . . . . ? C77 B2 C71 C70 82.6(10) . . . . ? C59 B2 C71 C70 -158.0(8) . . . . ? C65 B2 C71 C70 -36.3(10) . . . . ? C77 B2 C71 C66 -94.4(9) . . . . ? C59 B2 C71 C66 25.0(10) . . . . ? C65 B2 C71 C66 146.7(8) . . . . ? C77 C72 C73 C74 4.5(23) . . . . ? C72 C73 C74 C75 -4.9(20) . . . . ? C73 C74 C75 C76 3.6(17) . . . . ? C74 C75 C76 C77 -1.8(16) . . . . ? C73 C72 C77 C76 -2.6(19) . . . . ? C73 C72 C77 B2 -179.5(12) . . . . ? C75 C76 C77 C72 1.2(15) . . . . ? C75 C76 C77 B2 178.1(9) . . . . ? C59 B2 C77 C72 57.1(12) . . . . ? C65 B2 C77 C72 -66.7(13) . . . . ? C71 B2 C77 C72 176.1(10) . . . . ? C59 B2 C77 C76 -119.5(9) . . . . ? C65 B2 C77 C76 116.7(9) . . . . ? C71 B2 C77 C76 -0.5(13) . . . . ? C302 O30 C300 C301 -179.5(56) . . . . ? C300 O30 C302 C303 -136.1(63) . . . . ? C810 C800 N800 C810 0.0 2_776 . . 2_776 ? C800 C800 N800 C810 -2.300(9) 2_776 . . 2_776 ? C810 C800 N800 C810 -6.36(3) . . . 2_776 ? C81 C80 N80 C81 0.0 2_776 . . 2_776 ? C80 C80 N80 C81 1.922(3) 2_776 . . 2_776 ? C81 C80 N80 C81 5.305(9) . . . 2_776 ? _refine_diff_density_max 1.042 _refine_diff_density_min -1.185 _refine_diff_density_rms 0.138