# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef 'CIF.CIF' #SUBMISSION DETAILS: _publ_contact_author ; Wen-Hua Sun Institute of Chemistry Chinese Academy of Sciences Beijing 100190 China ; loop_ _publ_author_name _publ_author_address 'Wei Huang' Wei_Huang C.Redshaw Chinese_Academy_of_Sciences _publ_contact_author_name 'Wen-Hua Sun' _publ_contact_author_email whsun@iccas.ac.cn data_Co1 _database_code_depnum_ccdc_archive 'CCDC 828331' #TrackingRef 'CIF.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H45 Cl2 Co N3' _chemical_formula_weight 817.72 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' Cl Cl 0.1484 0.1585 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.5984(19) _cell_length_b 34.200(7) _cell_length_c 13.446(3) _cell_angle_alpha 90.00 _cell_angle_beta 106.94(3) _cell_angle_gamma 90.00 _cell_volume 4222.4(15) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 1.19 _cell_measurement_theta_max 27.48 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.286 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1708 _exptl_absorpt_coefficient_mu 0.571 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.8468 _exptl_absorpt_correction_T_max 0.9395 _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Saturn724+ CCD' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 34568 _diffrn_reflns_av_R_equivalents 0.0746 _diffrn_reflns_av_sigmaI/netI 0.0707 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 44 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.19 _diffrn_reflns_theta_max 27.48 _reflns_number_total 9681 _reflns_number_gt 8115 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2007)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in Siemens SHELXTL (Sheldrick, 1994)' _computing_publication_material 'SHELX97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+5.0146P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9681 _refine_ls_number_parameters 505 _refine_ls_number_restraints 0 _refine_ls_R_factor_ref 0.1132 _refine_ls_R_factor_gt 0.0939 _refine_ls_wR_factor_ref 0.2378 _refine_ls_wR_factor_gt 0.2220 _refine_ls_goodness_of_fit_ref 1.259 _refine_ls_restrained_S_all 1.259 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.70778(6) 0.185120(17) 0.17827(5) 0.02742(18) Uani 1 1 d . . . Cl2 Cl 0.67682(13) 0.19496(4) 0.34144(9) 0.0395(3) Uani 1 1 d . . . Cl1 Cl 0.94127(13) 0.17579(4) 0.18678(13) 0.0523(4) Uani 1 1 d . . . N2 N 0.4865(4) 0.18923(10) 0.1173(3) 0.0284(8) Uani 1 1 d . . . N1 N 0.6284(4) 0.12534(10) 0.1472(3) 0.0261(7) Uani 1 1 d . . . N3 N 0.6692(4) 0.24321(11) 0.1120(3) 0.0319(8) Uani 1 1 d . . . C14 C 0.8177(5) 0.07869(12) 0.2411(3) 0.0286(9) Uani 1 1 d . . . C15 C 0.9300(5) 0.05350(12) 0.2371(3) 0.0297(9) Uani 1 1 d . . . H15A H 0.9888 0.0422 0.3000 0.036 Uiso 1 1 calc R . . C1 C 0.9320(5) 0.08727(13) 0.4345(3) 0.0328(10) Uani 1 1 d . . . C22 C 0.5118(5) 0.08463(13) -0.0837(3) 0.0320(9) Uani 1 1 d . . . C7 C 0.7935(5) 0.09117(13) 0.3443(3) 0.0292(9) Uani 1 1 d . . . H7A H 0.7707 0.1197 0.3374 0.035 Uiso 1 1 calc R . . C35 C 0.4921(5) 0.12047(12) 0.1356(3) 0.0278(9) Uani 1 1 d . . . C16 C 0.9592(5) 0.04429(13) 0.1447(3) 0.0305(9) Uani 1 1 d . . . C40 C 0.4277(5) 0.22465(13) 0.0924(3) 0.0307(9) Uani 1 1 d . . . C36 C 0.4042(5) 0.15761(13) 0.1176(3) 0.0316(9) Uani 1 1 d . . . C17 C 0.8712(5) 0.06055(12) 0.0533(3) 0.0293(9) Uani 1 1 d . . . H17A H 0.8895 0.0544 -0.0107 0.035 Uiso 1 1 calc R . . C27 C 0.3866(5) 0.10736(15) -0.1137(4) 0.0389(11) Uani 1 1 d . . . H27A H 0.3952 0.1350 -0.1141 0.047 Uiso 1 1 calc R . . C21 C 0.6606(5) 0.10427(13) -0.0472(3) 0.0291(9) Uani 1 1 d . . . H21A H 0.6416 0.1316 -0.0281 0.035 Uiso 1 1 calc R . . C19 C 0.7301(4) 0.09408(12) 0.1477(3) 0.0254(8) Uani 1 1 d . . . C28 C 0.7348(5) 0.10822(13) -0.1333(3) 0.0306(9) Uani 1 1 d . . . C23 C 0.4956(5) 0.04405(14) -0.0858(3) 0.0368(10) Uani 1 1 d . . . H23A H 0.5793 0.0278 -0.0661 0.044 Uiso 1 1 calc R . . C43 C 0.7838(5) 0.26951(13) 0.1043(4) 0.0349(10) Uani 1 1 d . . . C2 C 1.0396(5) 0.11604(14) 0.4484(4) 0.0376(11) Uani 1 1 d . . . H2A H 1.0234 0.1378 0.4025 0.045 Uiso 1 1 calc R . . C33 C 0.8356(5) 0.13772(15) -0.1264(4) 0.0398(11) Uani 1 1 d . . . H33A H 0.8610 0.1543 -0.0671 0.048 Uiso 1 1 calc R . . C8 C 0.6631(5) 0.07178(15) 0.3641(3) 0.0351(10) Uani 1 1 d . . . C42 C 0.5374(5) 0.25528(13) 0.0917(4) 0.0333(10) Uani 1 1 d . . . C18 C 0.7563(5) 0.08567(12) 0.0529(3) 0.0282(9) Uani 1 1 d . . . C34 C 0.4148(5) 0.08235(13) 0.1347(4) 0.0355(10) Uani 1 1 d . . . H34A H 0.4857 0.0609 0.1478 0.053 Uiso 1 1 calc R . . H34B H 0.3430 0.0786 0.0667 0.053 Uiso 1 1 calc R . . H34C H 0.3652 0.0826 0.1889 0.053 Uiso 1 1 calc R . . C24 C 0.3579(6) 0.02737(16) -0.1166(4) 0.0427(12) Uani 1 1 d . . . H24A H 0.3482 -0.0003 -0.1191 0.051 Uiso 1 1 calc R . . C20 C 1.0887(5) 0.01880(14) 0.1451(4) 0.0381(11) Uani 1 1 d . . . H20A H 1.0928 0.0153 0.0736 0.057 Uiso 1 1 calc R . . H20B H 1.0784 -0.0068 0.1751 0.057 Uiso 1 1 calc R . . H20C H 1.1785 0.0314 0.1867 0.057 Uiso 1 1 calc R . . C13 C 0.6325(6) 0.03218(16) 0.3456(4) 0.0420(11) Uani 1 1 d . . . H13A H 0.6953 0.0164 0.3195 0.050 Uiso 1 1 calc R . . C29 C 0.7028(6) 0.08409(16) -0.2200(4) 0.0453(12) Uani 1 1 d . . . H29A H 0.6337 0.0636 -0.2267 0.054 Uiso 1 1 calc R . . C38 C 0.1925(5) 0.19757(16) 0.0697(4) 0.0448(12) Uani 1 1 d . . . H38A H 0.0899 0.2006 0.0537 0.054 Uiso 1 1 calc R . . C6 C 0.9582(5) 0.05609(14) 0.5039(4) 0.0384(11) Uani 1 1 d . . . H6A H 0.8862 0.0364 0.4971 0.046 Uiso 1 1 calc R . . C46 C 1.0122(6) 0.31528(17) 0.0883(6) 0.0591(17) Uani 1 1 d . . . H46A H 1.0909 0.3312 0.0831 0.071 Uiso 1 1 calc R . . C31 C 0.8693(6) 0.11931(17) -0.2897(4) 0.0473(13) Uani 1 1 d . . . H31A H 0.9154 0.1231 -0.3427 0.057 Uiso 1 1 calc R . . C37 C 0.2539(5) 0.16088(15) 0.0956(4) 0.0405(11) Uani 1 1 d . . . H37A H 0.1952 0.1387 0.0981 0.049 Uiso 1 1 calc R . . C39 C 0.2782(5) 0.22977(15) 0.0668(4) 0.0409(11) Uani 1 1 d . . . H39A H 0.2357 0.2548 0.0478 0.049 Uiso 1 1 calc R . . C4 C 1.1925(6) 0.08198(18) 0.5945(4) 0.0488(14) Uani 1 1 d . . . H4A H 1.2813 0.0801 0.6489 0.059 Uiso 1 1 calc R . . C26 C 0.2489(5) 0.09049(18) -0.1432(4) 0.0489(13) Uani 1 1 d . . . H26A H 0.1647 0.1066 -0.1630 0.059 Uiso 1 1 calc R . . C41 C 0.4865(6) 0.29600(14) 0.0660(5) 0.0478(13) Uani 1 1 d . . . H41A H 0.5699 0.3128 0.0682 0.072 Uiso 1 1 calc R . . H41B H 0.4385 0.3053 0.1167 0.072 Uiso 1 1 calc R . . H41C H 0.4172 0.2968 -0.0038 0.072 Uiso 1 1 calc R . . C32 C 0.9002(6) 0.14349(16) -0.2054(4) 0.0452(12) Uani 1 1 d . . . H32A H 0.9666 0.1645 -0.2006 0.054 Uiso 1 1 calc R . . C48 C 0.8652(6) 0.28973(15) 0.1915(4) 0.0433(12) Uani 1 1 d . . . C5 C 1.0885(6) 0.05344(17) 0.5829(4) 0.0475(13) Uani 1 1 d . . . H5A H 1.1057 0.0318 0.6291 0.057 Uiso 1 1 calc R . . C44 C 0.8141(6) 0.27148(15) 0.0084(4) 0.0436(12) Uani 1 1 d . . . C25 C 0.2349(6) 0.05050(18) -0.1436(4) 0.0495(14) Uani 1 1 d . . . H25A H 0.1409 0.0388 -0.1625 0.059 Uiso 1 1 calc R . . C45 C 0.9300(7) 0.29517(17) 0.0031(5) 0.0565(15) Uani 1 1 d . . . H45A H 0.9524 0.2974 -0.0610 0.068 Uiso 1 1 calc R . . C47 C 0.9802(6) 0.31241(15) 0.1815(5) 0.0548(15) Uani 1 1 d . . . H47A H 1.0383 0.3263 0.2403 0.066 Uiso 1 1 calc R . . C9 C 0.5698(6) 0.09404(18) 0.4040(4) 0.0471(13) Uani 1 1 d . . . H9A H 0.5891 0.1211 0.4179 0.057 Uiso 1 1 calc R . . C3 C 1.1680(6) 0.11350(16) 0.5269(4) 0.0451(12) Uani 1 1 d . . . H3A H 1.2399 0.1333 0.5348 0.054 Uiso 1 1 calc R . . C30 C 0.7712(6) 0.08958(18) -0.2975(4) 0.0502(13) Uani 1 1 d . . . H30A H 0.7496 0.0726 -0.3559 0.060 Uiso 1 1 calc R . . C12 C 0.5103(6) 0.01553(18) 0.3650(4) 0.0536(15) Uani 1 1 d . . . H12A H 0.4900 -0.0115 0.3514 0.064 Uiso 1 1 calc R . . C10 C 0.4488(7) 0.0771(2) 0.4234(5) 0.0647(18) Uani 1 1 d . . . H10A H 0.3862 0.0926 0.4505 0.078 Uiso 1 1 calc R . . C50 C 0.8296(7) 0.28695(18) 0.2924(4) 0.0612(17) Uani 1 1 d . . . H50A H 0.7458 0.2696 0.2842 0.092 Uiso 1 1 calc R . . H50B H 0.8061 0.3130 0.3132 0.092 Uiso 1 1 calc R . . H50C H 0.9136 0.2764 0.3460 0.092 Uiso 1 1 calc R . . C11 C 0.4186(7) 0.0382(2) 0.4039(5) 0.0645(18) Uani 1 1 d . . . H11A H 0.3353 0.0268 0.4169 0.077 Uiso 1 1 calc R . . C49 C 0.7230(7) 0.2498(2) -0.0861(5) 0.0627(17) Uani 1 1 d . . . H49A H 0.7614 0.2546 -0.1449 0.094 Uiso 1 1 calc R . . H49B H 0.6220 0.2589 -0.1034 0.094 Uiso 1 1 calc R . . H49C H 0.7263 0.2217 -0.0712 0.094 Uiso 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0225(3) 0.0297(3) 0.0303(3) 0.0000(2) 0.0081(2) 0.0004(2) Cl2 0.0448(7) 0.0445(7) 0.0300(6) -0.0042(5) 0.0123(5) -0.0014(5) Cl1 0.0281(6) 0.0483(7) 0.0855(11) 0.0112(7) 0.0242(6) 0.0035(5) N2 0.0236(17) 0.034(2) 0.0270(18) -0.0021(15) 0.0072(14) 0.0010(14) N1 0.0233(17) 0.0284(18) 0.0273(18) 0.0018(14) 0.0087(14) 0.0008(14) N3 0.0277(19) 0.033(2) 0.036(2) 0.0010(16) 0.0117(16) 0.0015(15) C14 0.027(2) 0.031(2) 0.029(2) -0.0015(17) 0.0087(17) 0.0004(17) C15 0.033(2) 0.029(2) 0.026(2) 0.0000(17) 0.0066(17) 0.0014(17) C1 0.035(2) 0.036(2) 0.028(2) -0.0084(18) 0.0098(18) 0.0046(18) C22 0.031(2) 0.039(2) 0.025(2) -0.0003(18) 0.0074(18) -0.0006(18) C7 0.036(2) 0.027(2) 0.026(2) -0.0021(17) 0.0105(18) 0.0039(17) C35 0.030(2) 0.033(2) 0.0210(19) 0.0001(17) 0.0083(16) 0.0013(17) C16 0.027(2) 0.029(2) 0.035(2) -0.0036(18) 0.0073(18) 0.0038(17) C40 0.028(2) 0.033(2) 0.031(2) -0.0016(18) 0.0085(18) 0.0051(17) C36 0.030(2) 0.033(2) 0.033(2) 0.0030(18) 0.0118(18) 0.0004(18) C17 0.031(2) 0.030(2) 0.027(2) -0.0046(17) 0.0093(17) 0.0011(17) C27 0.040(3) 0.043(3) 0.032(2) 0.004(2) 0.007(2) 0.005(2) C21 0.031(2) 0.029(2) 0.027(2) -0.0015(17) 0.0100(18) -0.0007(17) C19 0.026(2) 0.025(2) 0.026(2) -0.0016(16) 0.0084(16) 0.0011(15) C28 0.031(2) 0.033(2) 0.027(2) 0.0028(18) 0.0069(18) 0.0035(18) C23 0.045(3) 0.034(2) 0.029(2) -0.0014(19) 0.007(2) -0.003(2) C43 0.029(2) 0.031(2) 0.043(3) 0.008(2) 0.007(2) 0.0004(18) C2 0.037(2) 0.039(3) 0.038(3) -0.006(2) 0.013(2) 0.004(2) C33 0.038(3) 0.044(3) 0.038(3) -0.003(2) 0.012(2) -0.002(2) C8 0.034(2) 0.049(3) 0.023(2) 0.0062(19) 0.0092(18) 0.007(2) C42 0.035(2) 0.033(2) 0.033(2) -0.0014(18) 0.0100(19) 0.0001(18) C18 0.027(2) 0.028(2) 0.029(2) 0.0005(17) 0.0079(17) -0.0003(16) C34 0.034(2) 0.036(2) 0.035(2) 0.0022(19) 0.0081(19) -0.0065(19) C24 0.047(3) 0.046(3) 0.032(2) -0.001(2) 0.006(2) -0.013(2) C20 0.035(2) 0.038(3) 0.041(3) -0.006(2) 0.011(2) 0.0067(19) C13 0.042(3) 0.049(3) 0.034(3) 0.002(2) 0.010(2) -0.003(2) C29 0.055(3) 0.050(3) 0.035(3) -0.003(2) 0.021(2) -0.009(2) C38 0.024(2) 0.053(3) 0.057(3) 0.011(3) 0.013(2) 0.008(2) C6 0.041(3) 0.040(3) 0.031(2) 0.001(2) 0.005(2) 0.005(2) C46 0.032(3) 0.049(3) 0.096(5) 0.015(3) 0.017(3) -0.004(2) C31 0.045(3) 0.063(4) 0.039(3) 0.012(3) 0.020(2) 0.011(3) C37 0.028(2) 0.047(3) 0.050(3) 0.007(2) 0.016(2) -0.002(2) C39 0.030(2) 0.041(3) 0.052(3) 0.007(2) 0.013(2) 0.010(2) C4 0.035(3) 0.074(4) 0.034(3) -0.010(3) 0.005(2) 0.014(3) C26 0.030(3) 0.075(4) 0.036(3) 0.005(3) 0.000(2) 0.007(2) C41 0.038(3) 0.033(3) 0.066(4) 0.008(2) 0.005(2) 0.007(2) C32 0.042(3) 0.050(3) 0.050(3) 0.008(2) 0.024(2) 0.001(2) C48 0.039(3) 0.036(3) 0.051(3) 0.005(2) 0.006(2) -0.005(2) C5 0.051(3) 0.057(3) 0.031(3) 0.001(2) 0.005(2) 0.012(3) C44 0.042(3) 0.040(3) 0.050(3) 0.005(2) 0.016(2) -0.001(2) C25 0.040(3) 0.073(4) 0.032(3) -0.001(3) 0.005(2) -0.017(3) C45 0.050(3) 0.056(3) 0.073(4) 0.016(3) 0.031(3) 0.003(3) C47 0.043(3) 0.037(3) 0.075(4) 0.004(3) 0.003(3) -0.008(2) C9 0.045(3) 0.060(3) 0.038(3) 0.003(2) 0.016(2) 0.010(2) C3 0.035(3) 0.056(3) 0.044(3) -0.016(2) 0.012(2) -0.004(2) C30 0.058(3) 0.063(4) 0.034(3) -0.006(2) 0.020(2) -0.001(3) C12 0.048(3) 0.062(4) 0.044(3) 0.013(3) 0.003(3) -0.016(3) C10 0.051(4) 0.102(6) 0.053(4) 0.013(4) 0.033(3) 0.009(3) C50 0.079(4) 0.054(4) 0.042(3) -0.008(3) 0.005(3) -0.022(3) C11 0.044(3) 0.103(6) 0.050(3) 0.022(3) 0.018(3) -0.013(3) C49 0.074(4) 0.073(4) 0.049(3) 0.002(3) 0.032(3) -0.015(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 N2 2.047(4) . ? Co1 N3 2.165(4) . ? Co1 N1 2.179(3) . ? Co1 Cl1 2.2334(14) . ? Co1 Cl2 2.3228(13) . ? N2 C40 1.337(5) . ? N2 C36 1.340(6) . ? N1 C35 1.283(5) . ? N1 C19 1.446(5) . ? N3 C42 1.282(6) . ? N3 C43 1.448(6) . ? C14 C15 1.394(6) . ? C14 C19 1.395(6) . ? C14 C7 1.532(6) . ? C15 C16 1.388(6) . ? C15 H15A 0.9500 . ? C1 C6 1.390(6) . ? C1 C2 1.399(7) . ? C1 C7 1.523(6) . ? C22 C27 1.389(6) . ? C22 C23 1.396(6) . ? C22 C21 1.524(6) . ? C7 C8 1.507(6) . ? C7 H7A 1.0000 . ? C35 C34 1.498(6) . ? C35 C36 1.505(6) . ? C16 C17 1.388(6) . ? C16 C20 1.517(6) . ? C40 C39 1.386(6) . ? C40 C42 1.488(6) . ? C36 C37 1.391(6) . ? C17 C18 1.397(6) . ? C17 H17A 0.9500 . ? C27 C26 1.389(7) . ? C27 H27A 0.9500 . ? C21 C18 1.530(6) . ? C21 C28 1.532(6) . ? C21 H21A 1.0000 . ? C19 C18 1.399(6) . ? C28 C33 1.382(6) . ? C28 C29 1.388(7) . ? C23 C24 1.387(7) . ? C23 H23A 0.9500 . ? C43 C48 1.389(7) . ? C43 C44 1.404(7) . ? C2 C3 1.371(7) . ? C2 H2A 0.9500 . ? C33 C32 1.391(7) . ? C33 H33A 0.9500 . ? C8 C13 1.393(7) . ? C8 C9 1.396(7) . ? C42 C41 1.483(6) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C24 C25 1.379(8) . ? C24 H24A 0.9500 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C13 C12 1.395(7) . ? C13 H13A 0.9500 . ? C29 C30 1.396(7) . ? C29 H29A 0.9500 . ? C38 C39 1.382(7) . ? C38 C37 1.387(7) . ? C38 H38A 0.9500 . ? C6 C5 1.388(7) . ? C6 H6A 0.9500 . ? C46 C45 1.372(9) . ? C46 C47 1.378(9) . ? C46 H46A 0.9500 . ? C31 C32 1.364(8) . ? C31 C30 1.369(8) . ? C31 H31A 0.9500 . ? C37 H37A 0.9500 . ? C39 H39A 0.9500 . ? C4 C5 1.372(8) . ? C4 C3 1.386(8) . ? C4 H4A 0.9500 . ? C26 C25 1.374(8) . ? C26 H26A 0.9500 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C32 H32A 0.9500 . ? C48 C47 1.388(7) . ? C48 C50 1.495(8) . ? C5 H5A 0.9500 . ? C44 C45 1.394(7) . ? C44 C49 1.511(8) . ? C25 H25A 0.9500 . ? C45 H45A 0.9500 . ? C47 H47A 0.9500 . ? C9 C10 1.390(8) . ? C9 H9A 0.9500 . ? C3 H3A 0.9500 . ? C30 H30A 0.9500 . ? C12 C11 1.384(9) . ? C12 H12A 0.9500 . ? C10 C11 1.371(10) . ? C10 H10A 0.9500 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C11 H11A 0.9500 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Co1 N3 74.87(14) . . ? N2 Co1 N1 73.96(13) . . ? N3 Co1 N1 140.68(14) . . ? N2 Co1 Cl1 159.90(11) . . ? N3 Co1 Cl1 101.60(10) . . ? N1 Co1 Cl1 99.50(10) . . ? N2 Co1 Cl2 88.00(11) . . ? N3 Co1 Cl2 101.68(11) . . ? N1 Co1 Cl2 100.57(10) . . ? Cl1 Co1 Cl2 112.02(6) . . ? C40 N2 C36 121.7(4) . . ? C40 N2 Co1 118.4(3) . . ? C36 N2 Co1 119.2(3) . . ? C35 N1 C19 124.6(4) . . ? C35 N1 Co1 115.6(3) . . ? C19 N1 Co1 119.7(3) . . ? C42 N3 C43 120.5(4) . . ? C42 N3 Co1 115.0(3) . . ? C43 N3 Co1 123.9(3) . . ? C15 C14 C19 118.0(4) . . ? C15 C14 C7 122.0(4) . . ? C19 C14 C7 120.0(4) . . ? C16 C15 C14 122.3(4) . . ? C16 C15 H15A 118.8 . . ? C14 C15 H15A 118.8 . . ? C6 C1 C2 117.9(4) . . ? C6 C1 C7 123.2(4) . . ? C2 C1 C7 118.9(4) . . ? C27 C22 C23 118.0(4) . . ? C27 C22 C21 119.8(4) . . ? C23 C22 C21 122.2(4) . . ? C8 C7 C1 113.4(4) . . ? C8 C7 C14 113.0(4) . . ? C1 C7 C14 111.7(4) . . ? C8 C7 H7A 106.0 . . ? C1 C7 H7A 106.0 . . ? C14 C7 H7A 106.0 . . ? N1 C35 C34 126.8(4) . . ? N1 C35 C36 114.5(4) . . ? C34 C35 C36 118.7(4) . . ? C15 C16 C17 118.2(4) . . ? C15 C16 C20 120.4(4) . . ? C17 C16 C20 121.3(4) . . ? N2 C40 C39 120.5(4) . . ? N2 C40 C42 113.1(4) . . ? C39 C40 C42 126.4(4) . . ? N2 C36 C37 120.7(4) . . ? N2 C36 C35 112.2(4) . . ? C37 C36 C35 126.9(4) . . ? C16 C17 C18 121.7(4) . . ? C16 C17 H17A 119.1 . . ? C18 C17 H17A 119.1 . . ? C22 C27 C26 121.4(5) . . ? C22 C27 H27A 119.3 . . ? C26 C27 H27A 119.3 . . ? C22 C21 C18 111.5(4) . . ? C22 C21 C28 113.2(4) . . ? C18 C21 C28 114.2(4) . . ? C22 C21 H21A 105.7 . . ? C18 C21 H21A 105.7 . . ? C28 C21 H21A 105.7 . . ? C14 C19 C18 121.4(4) . . ? C14 C19 N1 120.8(4) . . ? C18 C19 N1 116.6(4) . . ? C33 C28 C29 118.0(4) . . ? C33 C28 C21 119.0(4) . . ? C29 C28 C21 123.0(4) . . ? C24 C23 C22 120.4(5) . . ? C24 C23 H23A 119.8 . . ? C22 C23 H23A 119.8 . . ? C48 C43 C44 122.3(4) . . ? C48 C43 N3 120.1(4) . . ? C44 C43 N3 117.4(4) . . ? C3 C2 C1 121.4(5) . . ? C3 C2 H2A 119.3 . . ? C1 C2 H2A 119.3 . . ? C28 C33 C32 120.8(5) . . ? C28 C33 H33A 119.6 . . ? C32 C33 H33A 119.6 . . ? C13 C8 C9 118.2(5) . . ? C13 C8 C7 122.6(4) . . ? C9 C8 C7 119.1(5) . . ? N3 C42 C41 126.2(4) . . ? N3 C42 C40 115.3(4) . . ? C41 C42 C40 118.5(4) . . ? C17 C18 C19 118.3(4) . . ? C17 C18 C21 122.0(4) . . ? C19 C18 C21 119.7(4) . . ? C35 C34 H34A 109.5 . . ? C35 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C35 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C25 C24 C23 120.7(5) . . ? C25 C24 H24A 119.6 . . ? C23 C24 H24A 119.6 . . ? C16 C20 H20A 109.5 . . ? C16 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C16 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C8 C13 C12 120.6(5) . . ? C8 C13 H13A 119.7 . . ? C12 C13 H13A 119.7 . . ? C28 C29 C30 120.7(5) . . ? C28 C29 H29A 119.7 . . ? C30 C29 H29A 119.7 . . ? C39 C38 C37 121.0(4) . . ? C39 C38 H38A 119.5 . . ? C37 C38 H38A 119.5 . . ? C5 C6 C1 120.7(5) . . ? C5 C6 H6A 119.7 . . ? C1 C6 H6A 119.7 . . ? C45 C46 C47 119.9(5) . . ? C45 C46 H46A 120.1 . . ? C47 C46 H46A 120.1 . . ? C32 C31 C30 119.5(5) . . ? C32 C31 H31A 120.3 . . ? C30 C31 H31A 120.3 . . ? C38 C37 C36 117.7(4) . . ? C38 C37 H37A 121.1 . . ? C36 C37 H37A 121.1 . . ? C38 C39 C40 118.3(4) . . ? C38 C39 H39A 120.8 . . ? C40 C39 H39A 120.8 . . ? C5 C4 C3 120.0(5) . . ? C5 C4 H4A 120.0 . . ? C3 C4 H4A 120.0 . . ? C25 C26 C27 119.9(5) . . ? C25 C26 H26A 120.0 . . ? C27 C26 H26A 120.0 . . ? C42 C41 H41A 109.5 . . ? C42 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C42 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C31 C32 C33 120.7(5) . . ? C31 C32 H32A 119.6 . . ? C33 C32 H32A 119.6 . . ? C47 C48 C43 117.7(5) . . ? C47 C48 C50 121.5(5) . . ? C43 C48 C50 120.9(5) . . ? C4 C5 C6 120.3(5) . . ? C4 C5 H5A 119.9 . . ? C6 C5 H5A 119.9 . . ? C45 C44 C43 117.2(5) . . ? C45 C44 C49 121.1(5) . . ? C43 C44 C49 121.6(5) . . ? C26 C25 C24 119.6(5) . . ? C26 C25 H25A 120.2 . . ? C24 C25 H25A 120.2 . . ? C46 C45 C44 121.4(6) . . ? C46 C45 H45A 119.3 . . ? C44 C45 H45A 119.3 . . ? C46 C47 C48 121.5(6) . . ? C46 C47 H47A 119.3 . . ? C48 C47 H47A 119.3 . . ? C10 C9 C8 120.6(6) . . ? C10 C9 H9A 119.7 . . ? C8 C9 H9A 119.7 . . ? C2 C3 C4 119.8(5) . . ? C2 C3 H3A 120.1 . . ? C4 C3 H3A 120.1 . . ? C31 C30 C29 120.4(5) . . ? C31 C30 H30A 119.8 . . ? C29 C30 H30A 119.8 . . ? C11 C12 C13 120.3(6) . . ? C11 C12 H12A 119.9 . . ? C13 C12 H12A 119.9 . . ? C11 C10 C9 120.8(6) . . ? C11 C10 H10A 119.6 . . ? C9 C10 H10A 119.6 . . ? C48 C50 H50A 109.5 . . ? C48 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C48 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C10 C11 C12 119.5(5) . . ? C10 C11 H11A 120.2 . . ? C12 C11 H11A 120.2 . . ? C44 C49 H49A 109.5 . . ? C44 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C44 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? 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 N3 Co1 N2 C40 -15.2(3) . . . . ? N1 Co1 N2 C40 -171.0(3) . . . . ? Cl1 Co1 N2 C40 -97.6(4) . . . . ? Cl2 Co1 N2 C40 87.4(3) . . . . ? N3 Co1 N2 C36 174.4(4) . . . . ? N1 Co1 N2 C36 18.6(3) . . . . ? Cl1 Co1 N2 C36 92.0(4) . . . . ? Cl2 Co1 N2 C36 -83.0(3) . . . . ? N2 Co1 N1 C35 -18.3(3) . . . . ? N3 Co1 N1 C35 -57.0(4) . . . . ? Cl1 Co1 N1 C35 -178.8(3) . . . . ? Cl2 Co1 N1 C35 66.5(3) . . . . ? N2 Co1 N1 C19 165.8(3) . . . . ? N3 Co1 N1 C19 127.0(3) . . . . ? Cl1 Co1 N1 C19 5.3(3) . . . . ? Cl2 Co1 N1 C19 -109.4(3) . . . . ? N2 Co1 N3 C42 15.9(3) . . . . ? N1 Co1 N3 C42 54.4(4) . . . . ? Cl1 Co1 N3 C42 175.5(3) . . . . ? Cl2 Co1 N3 C42 -68.8(3) . . . . ? N2 Co1 N3 C43 -173.0(4) . . . . ? N1 Co1 N3 C43 -134.5(3) . . . . ? Cl1 Co1 N3 C43 -13.4(4) . . . . ? Cl2 Co1 N3 C43 102.3(3) . . . . ? C19 C14 C15 C16 1.7(6) . . . . ? C7 C14 C15 C16 -175.2(4) . . . . ? C6 C1 C7 C8 28.3(6) . . . . ? C2 C1 C7 C8 -152.5(4) . . . . ? C6 C1 C7 C14 -100.8(5) . . . . ? C2 C1 C7 C14 78.4(5) . . . . ? C15 C14 C7 C8 -106.4(5) . . . . ? C19 C14 C7 C8 76.7(5) . . . . ? C15 C14 C7 C1 23.0(6) . . . . ? C19 C14 C7 C1 -154.0(4) . . . . ? C19 N1 C35 C34 8.7(7) . . . . ? Co1 N1 C35 C34 -167.0(3) . . . . ? C19 N1 C35 C36 -169.0(4) . . . . ? Co1 N1 C35 C36 15.3(5) . . . . ? C14 C15 C16 C17 -0.9(7) . . . . ? C14 C15 C16 C20 176.1(4) . . . . ? C36 N2 C40 C39 0.6(7) . . . . ? Co1 N2 C40 C39 -169.6(4) . . . . ? C36 N2 C40 C42 -177.1(4) . . . . ? Co1 N2 C40 C42 12.8(5) . . . . ? C40 N2 C36 C37 -2.4(7) . . . . ? Co1 N2 C36 C37 167.7(4) . . . . ? C40 N2 C36 C35 173.3(4) . . . . ? Co1 N2 C36 C35 -16.6(5) . . . . ? N1 C35 C36 N2 -0.2(5) . . . . ? C34 C35 C36 N2 -178.0(4) . . . . ? N1 C35 C36 C37 175.2(4) . . . . ? C34 C35 C36 C37 -2.7(7) . . . . ? C15 C16 C17 C18 0.3(6) . . . . ? C20 C16 C17 C18 -176.6(4) . . . . ? C23 C22 C27 C26 1.2(7) . . . . ? C21 C22 C27 C26 -177.2(4) . . . . ? C27 C22 C21 C18 133.3(4) . . . . ? C23 C22 C21 C18 -45.1(6) . . . . ? C27 C22 C21 C28 -96.4(5) . . . . ? C23 C22 C21 C28 85.2(5) . . . . ? C15 C14 C19 C18 -2.0(6) . . . . ? C7 C14 C19 C18 175.0(4) . . . . ? C15 C14 C19 N1 -169.3(4) . . . . ? C7 C14 C19 N1 7.7(6) . . . . ? C35 N1 C19 C14 -97.7(5) . . . . ? Co1 N1 C19 C14 77.8(4) . . . . ? C35 N1 C19 C18 94.4(5) . . . . ? Co1 N1 C19 C18 -90.0(4) . . . . ? C22 C21 C28 C33 154.3(4) . . . . ? C18 C21 C28 C33 -76.8(5) . . . . ? C22 C21 C28 C29 -24.0(6) . . . . ? C18 C21 C28 C29 105.0(5) . . . . ? C27 C22 C23 C24 -0.4(7) . . . . ? C21 C22 C23 C24 178.0(4) . . . . ? C42 N3 C43 C48 93.2(6) . . . . ? Co1 N3 C43 C48 -77.4(5) . . . . ? C42 N3 C43 C44 -90.8(5) . . . . ? Co1 N3 C43 C44 98.5(4) . . . . ? C6 C1 C2 C3 0.9(7) . . . . ? C7 C1 C2 C3 -178.4(4) . . . . ? C29 C28 C33 C32 1.4(7) . . . . ? C21 C28 C33 C32 -176.9(4) . . . . ? C1 C7 C8 C13 -85.0(5) . . . . ? C14 C7 C8 C13 43.4(6) . . . . ? C1 C7 C8 C9 94.1(5) . . . . ? C14 C7 C8 C9 -137.5(4) . . . . ? C43 N3 C42 C41 -4.3(7) . . . . ? Co1 N3 C42 C41 167.1(4) . . . . ? C43 N3 C42 C40 174.4(4) . . . . ? Co1 N3 C42 C40 -14.2(5) . . . . ? N2 C40 C42 N3 1.7(6) . . . . ? C39 C40 C42 N3 -175.8(5) . . . . ? N2 C40 C42 C41 -179.5(4) . . . . ? C39 C40 C42 C41 3.0(7) . . . . ? C16 C17 C18 C19 -0.6(6) . . . . ? C16 C17 C18 C21 178.9(4) . . . . ? C14 C19 C18 C17 1.5(6) . . . . ? N1 C19 C18 C17 169.2(4) . . . . ? C14 C19 C18 C21 -178.0(4) . . . . ? N1 C19 C18 C21 -10.2(6) . . . . ? C22 C21 C18 C17 104.7(5) . . . . ? C28 C21 C18 C17 -25.1(6) . . . . ? C22 C21 C18 C19 -75.9(5) . . . . ? C28 C21 C18 C19 154.3(4) . . . . ? C22 C23 C24 C25 -1.2(7) . . . . ? C9 C8 C13 C12 1.0(7) . . . . ? C7 C8 C13 C12 -179.9(4) . . . . ? C33 C28 C29 C30 0.2(8) . . . . ? C21 C28 C29 C30 178.4(5) . . . . ? C2 C1 C6 C5 -1.2(7) . . . . ? C7 C1 C6 C5 178.0(4) . . . . ? C39 C38 C37 C36 -0.5(8) . . . . ? N2 C36 C37 C38 2.3(7) . . . . ? C35 C36 C37 C38 -172.7(5) . . . . ? C37 C38 C39 C40 -1.2(8) . . . . ? N2 C40 C39 C38 1.2(7) . . . . ? C42 C40 C39 C38 178.5(5) . . . . ? C22 C27 C26 C25 -0.4(8) . . . . ? C30 C31 C32 C33 1.4(8) . . . . ? C28 C33 C32 C31 -2.3(8) . . . . ? C44 C43 C48 C47 -0.2(8) . . . . ? N3 C43 C48 C47 175.6(4) . . . . ? C44 C43 C48 C50 180.0(5) . . . . ? N3 C43 C48 C50 -4.3(7) . . . . ? C3 C4 C5 C6 -0.3(8) . . . . ? C1 C6 C5 C4 1.0(8) . . . . ? C48 C43 C44 C45 -0.7(7) . . . . ? N3 C43 C44 C45 -176.5(4) . . . . ? C48 C43 C44 C49 -179.0(5) . . . . ? N3 C43 C44 C49 5.1(7) . . . . ? C27 C26 C25 C24 -1.2(8) . . . . ? C23 C24 C25 C26 2.0(8) . . . . ? C47 C46 C45 C44 -0.3(9) . . . . ? C43 C44 C45 C46 0.9(8) . . . . ? C49 C44 C45 C46 179.3(6) . . . . ? C45 C46 C47 C48 -0.5(9) . . . . ? C43 C48 C47 C46 0.8(8) . . . . ? C50 C48 C47 C46 -179.3(5) . . . . ? C13 C8 C9 C10 -0.7(8) . . . . ? C7 C8 C9 C10 -179.9(5) . . . . ? C1 C2 C3 C4 -0.3(7) . . . . ? C5 C4 C3 C2 0.0(8) . . . . ? C32 C31 C30 C29 0.3(9) . . . . ? C28 C29 C30 C31 -1.1(9) . . . . ? C8 C13 C12 C11 -0.6(8) . . . . ? C8 C9 C10 C11 0.0(9) . . . . ? C9 C10 C11 C12 0.4(9) . . . . ? C13 C12 C11 C10 -0.1(9) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.461 _refine_diff_density_min -0.545 _refine_diff_density_rms 0.130 #==END data_Co5 _database_code_depnum_ccdc_archive 'CCDC 828332' #TrackingRef 'CIF.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C106 H102 Cl4 Co2 N6' _chemical_formula_weight 1719.60 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' Cl Cl 0.1484 0.1585 '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' _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 13.237(3) _cell_length_b 16.590(3) _cell_length_c 25.640(5) # SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 -0.010 -0.004 0.000 1274.4 16.1 2 -0.242 0.209 0.378 147.3 -2.1 3 0.242 0.791 0.622 147.4 -2.4 4 0.235 0.096 0.319 22.2 -1.2 5 0.765 0.904 0.681 22.2 -1.1 _platon_squeeze_details ; ? ; _cell_angle_alpha 89.00(3) _cell_angle_beta 77.66(3) _cell_angle_gamma 88.11(3) _cell_volume 5497.2(19) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 16338 _cell_measurement_theta_min 1.4657 _cell_measurement_theta_max 27.44 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.380 _exptl_crystal_size_mid 0.281 _exptl_crystal_size_min 0.230 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.039 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1804 _exptl_absorpt_coefficient_mu 0.441 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.8853 _exptl_absorpt_correction_T_max 0.9275 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator Confocal _diffrn_measurement_device_type 'MM007-HF CCD(Saturn 724+)' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 68283 _diffrn_reflns_av_R_equivalents 0.0461 _diffrn_reflns_av_sigmaI/netI 0.0604 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 0.81 _diffrn_reflns_theta_max 27.44 _reflns_number_total 24934 _reflns_number_gt 19718 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2007)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in Siemens SHELXTL (Sheldrick, 1994)' _computing_publication_material 'SHELX97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+4.9600P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 24934 _refine_ls_number_parameters 1082 _refine_ls_number_restraints 36 _refine_ls_R_factor_ref 0.0761 _refine_ls_R_factor_gt 0.0634 _refine_ls_wR_factor_ref 0.1795 _refine_ls_wR_factor_gt 0.1696 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co Co 0.58342(3) 0.83421(2) 0.317398(15) 0.02892(9) Uani 1 1 d . . . Co' Co 0.41497(3) 0.35673(2) 0.261963(16) 0.03170(10) Uani 1 1 d . . . Cl2 Cl 0.55837(6) 0.85761(4) 0.23231(3) 0.03932(16) Uani 1 1 d . . . N2 N 0.61986(17) 0.71510(13) 0.30123(9) 0.0300(5) Uani 1 1 d . . . Cl2' Cl 0.59361(5) 0.36565(4) 0.24252(3) 0.03845(16) Uani 1 1 d . . . N1 N 0.75160(16) 0.82168(13) 0.30705(9) 0.0276(4) Uani 1 1 d . . . Cl1 Cl 0.55610(6) 0.94742(4) 0.36575(3) 0.03971(16) Uani 1 1 d . . . N2' N 0.43084(18) 0.23441(14) 0.26386(10) 0.0342(5) Uani 1 1 d . . . Cl1' Cl 0.32999(6) 0.47656(4) 0.26722(3) 0.03989(16) Uani 1 1 d . . . N1' N 0.38372(17) 0.31730(13) 0.18759(10) 0.0315(5) Uani 1 1 d . . . C40 C 0.5424(2) 0.66459(16) 0.30311(11) 0.0305(5) Uani 1 1 d . . . N3 N 0.44480(17) 0.76962(14) 0.35089(9) 0.0317(5) Uani 1 1 d . . . N3' N 0.38546(19) 0.32459(15) 0.34591(10) 0.0388(5) Uani 1 1 d . . . C42 C 0.4426(2) 0.69757(16) 0.33349(11) 0.0317(6) Uani 1 1 d . . . C28 C 0.8189(2) 1.02242(17) 0.20006(11) 0.0331(6) Uani 1 1 d . . . C14 C 0.8349(2) 0.89007(16) 0.36956(11) 0.0304(5) Uani 1 1 d . . . C19' C 0.3384(2) 0.37066(16) 0.15383(11) 0.0314(6) Uani 1 1 d . . . C19 C 0.8165(2) 0.88413(15) 0.31797(11) 0.0298(5) Uani 1 1 d . . . C18 C 0.8543(2) 0.94056(16) 0.27794(11) 0.0295(5) Uani 1 1 d . . . C36 C 0.7176(2) 0.69197(16) 0.28157(11) 0.0303(5) Uani 1 1 d . . . C17 C 0.9182(2) 0.99956(16) 0.28987(11) 0.0328(6) Uani 1 1 d . . . H17A H 0.9455 1.0368 0.2635 0.039 Uiso 1 1 calc R . . C35 C 0.7927(2) 0.75401(15) 0.28812(11) 0.0305(5) Uani 1 1 d . . . C37 C 0.7421(2) 0.61717(17) 0.25881(13) 0.0396(7) Uani 1 1 d . . . H37A H 0.8103 0.6018 0.2441 0.048 Uiso 1 1 calc R . . C39 C 0.5610(2) 0.58825(17) 0.28124(12) 0.0353(6) Uani 1 1 d . . . H39A H 0.5071 0.5534 0.2818 0.042 Uiso 1 1 calc R . . C14' C 0.2302(2) 0.37319(17) 0.16195(12) 0.0338(6) Uani 1 1 d . . . C7 C 0.7843(2) 0.83165(17) 0.41324(11) 0.0343(6) Uani 1 1 d . . . H7A H 0.7166 0.8200 0.4059 0.041 Uiso 1 1 calc R . . C36' C 0.4387(2) 0.19346(17) 0.21885(12) 0.0340(6) Uani 1 1 d . . . C15 C 0.8989(2) 0.95041(17) 0.37916(11) 0.0336(6) Uani 1 1 d . . . H15A H 0.9127 0.9545 0.4131 0.040 Uiso 1 1 calc R . . C16 C 0.9426(2) 1.00458(17) 0.33974(12) 0.0345(6) Uani 1 1 d . . . C21 C 0.8237(2) 0.93793(17) 0.22402(11) 0.0327(6) Uani 1 1 d . . . H21A H 0.7527 0.9188 0.2312 0.039 Uiso 1 1 calc R . . C28' C 0.5596(2) 0.50951(19) 0.10566(12) 0.0381(6) Uani 1 1 d . . . C15' C 0.1832(2) 0.42807(18) 0.13215(13) 0.0384(6) Uani 1 1 d . . . H15B H 0.1117 0.4287 0.1362 0.046 Uiso 1 1 calc R . . C18' C 0.3979(2) 0.42619(17) 0.12027(11) 0.0328(6) Uani 1 1 d . . . C38 C 0.6620(2) 0.56565(17) 0.25853(13) 0.0393(7) Uani 1 1 d . . . H38A H 0.6763 0.5153 0.2429 0.047 Uiso 1 1 calc R . . C40' C 0.4425(2) 0.19923(17) 0.30990(12) 0.0367(6) Uani 1 1 d . . . C8' C 0.0600(2) 0.35345(18) 0.22772(13) 0.0404(7) Uani 1 1 d . . . C35' C 0.4113(2) 0.24416(17) 0.17481(12) 0.0356(6) Uani 1 1 d . . . C21' C 0.5154(2) 0.42551(18) 0.11448(12) 0.0357(6) Uani 1 1 d . . . H21B H 0.5290 0.4059 0.1487 0.043 Uiso 1 1 calc R . . C43' C 0.3456(2) 0.38090(18) 0.38676(12) 0.0390(6) Uani 1 1 d . . . C34 C 0.9050(2) 0.73120(17) 0.27511(13) 0.0370(6) Uani 1 1 d . . . H34A H 0.9444 0.7764 0.2812 0.056 Uiso 1 1 calc R . . H34B H 0.9249 0.7158 0.2383 0.056 Uiso 1 1 calc R . . H34C H 0.9180 0.6867 0.2975 0.056 Uiso 1 1 calc R . . C43 C 0.3551(2) 0.80413(16) 0.38596(11) 0.0328(6) Uani 1 1 d . A . C1 C 0.7634(2) 0.86984(19) 0.46834(12) 0.0413(7) Uani 1 1 d . . . C22 C 0.8886(2) 0.87682(17) 0.18693(11) 0.0351(6) Uani 1 1 d . . . C42' C 0.4195(2) 0.25313(18) 0.35601(12) 0.0382(6) Uani 1 1 d . . . C22' C 0.5686(2) 0.36517(19) 0.07276(12) 0.0395(6) Uani 1 1 d . . . C48' C 0.4108(2) 0.43036(19) 0.40755(12) 0.0401(7) Uani 1 1 d . . . C34' C 0.4139(3) 0.2060(2) 0.12228(13) 0.0446(7) Uani 1 1 d . . . H34D H 0.3948 0.2456 0.0981 0.067 Uiso 1 1 calc R . . H34E H 0.3661 0.1629 0.1271 0.067 Uiso 1 1 calc R . . H34F H 0.4825 0.1850 0.1079 0.067 Uiso 1 1 calc R . . C8 C 0.8445(2) 0.75107(18) 0.41035(12) 0.0385(6) Uani 1 1 d . . . C7' C 0.1673(2) 0.31773(18) 0.20375(13) 0.0392(6) Uani 1 1 d . . . H7'A H 0.2040 0.3140 0.2331 0.047 Uiso 1 1 calc R . . C39' C 0.4668(3) 0.11617(19) 0.31055(15) 0.0461(7) Uani 1 1 d . . . H39B H 0.4763 0.0905 0.3418 0.055 Uiso 1 1 calc R . . C44 C 0.2705(2) 0.83429(17) 0.36621(12) 0.0344(6) Uani 1 1 d . . . C37' C 0.4618(2) 0.11134(18) 0.21782(14) 0.0431(7) Uani 1 1 d . . . H37B H 0.4673 0.0822 0.1866 0.052 Uiso 1 1 calc R . . C45 C 0.1869(2) 0.86546(18) 0.40322(13) 0.0389(6) Uani 1 1 d . A . H45A H 0.1301 0.8868 0.3912 0.047 Uiso 1 1 calc R . . C38' C 0.4763(2) 0.07390(19) 0.26433(14) 0.0453(7) Uani 1 1 d . . . H38B H 0.4928 0.0190 0.2642 0.054 Uiso 1 1 calc R . . C41 C 0.3507(2) 0.64432(18) 0.34449(13) 0.0409(7) Uani 1 1 d . . . H41A H 0.2917 0.6737 0.3644 0.061 Uiso 1 1 calc R . . H41B H 0.3654 0.5979 0.3648 0.061 Uiso 1 1 calc R . . H41C H 0.3362 0.6273 0.3113 0.061 Uiso 1 1 calc R . . C46 C 0.1848(2) 0.86602(18) 0.45714(13) 0.0420(7) Uani 1 1 d . . . C16' C 0.2406(2) 0.48186(19) 0.09656(13) 0.0393(6) Uani 1 1 d . . . C33 C 0.7441(2) 1.07663(18) 0.22695(13) 0.0403(7) Uani 1 1 d . . . H33A H 0.6991 1.0600 0.2580 0.048 Uiso 1 1 calc R . . C17' C 0.3472(2) 0.48120(18) 0.09222(12) 0.0374(6) Uani 1 1 d . . . H17B H 0.3860 0.5188 0.0698 0.045 Uiso 1 1 calc R . . C27 C 0.9958(2) 0.8721(2) 0.17886(13) 0.0430(7) Uani 1 1 d . . . H27A H 1.0301 0.9085 0.1957 0.052 Uiso 1 1 calc R . . C2 C 0.6849(3) 0.92904(19) 0.48022(14) 0.0482(8) Uani 1 1 d . . . H2A H 0.6463 0.9431 0.4549 0.058 Uiso 1 1 calc R . . C23' C 0.5395(3) 0.3581(2) 0.02421(14) 0.0501(8) Uani 1 1 d . . . H23A H 0.4851 0.3901 0.0169 0.060 Uiso 1 1 calc R . . C52 C 0.4538(3) 0.7823(2) 0.46058(14) 0.0495(8) Uani 1 1 d . A . H52A H 0.5149 0.7957 0.4339 0.059 Uiso 1 1 calc R . . H52B H 0.4549 0.8124 0.4925 0.059 Uiso 1 1 calc R . . C48 C 0.3587(2) 0.80784(18) 0.44010(12) 0.0399(6) Uani 1 1 d . . . C44' C 0.2371(3) 0.3884(2) 0.40278(15) 0.0518(8) Uani 1 1 d . . . C10' C -0.1261(2) 0.3537(2) 0.24364(15) 0.0495(8) Uani 1 1 d . . . H10A H -0.1865 0.3311 0.2384 0.059 Uiso 1 1 calc R . . C23 C 0.8399(3) 0.82153(19) 0.16124(13) 0.0446(7) Uani 1 1 d . . . H23B H 0.7682 0.8243 0.1658 0.054 Uiso 1 1 calc R . . C1' C 0.1662(2) 0.2314(2) 0.18327(16) 0.0489(8) Uani 1 1 d . . . C9 C 0.7933(3) 0.6794(2) 0.41398(15) 0.0516(8) Uani 1 1 d . . . H9A H 0.7216 0.6804 0.4187 0.062 Uiso 1 1 calc R . . C47' C 0.3648(3) 0.4888(2) 0.44408(13) 0.0460(7) Uani 1 1 d . . . H47A H 0.4068 0.5217 0.4587 0.055 Uiso 1 1 calc R . . C9' C -0.0305(2) 0.31966(19) 0.21954(14) 0.0445(7) Uani 1 1 d . . . H9'A H -0.0268 0.2746 0.1981 0.053 Uiso 1 1 calc R . . C11' C -0.1318(3) 0.4199(2) 0.27498(16) 0.0540(9) Uani 1 1 d . . . H11A H -0.1961 0.4419 0.2914 0.065 Uiso 1 1 calc R . . C32 C 0.7354(3) 1.1547(2) 0.20839(15) 0.0481(8) Uani 1 1 d . . . H32A H 0.6840 1.1899 0.2263 0.058 Uiso 1 1 calc R . . C45' C 0.1971(3) 0.4473(2) 0.43850(15) 0.0579(9) Uani 1 1 d . . . H45B H 0.1256 0.4526 0.4494 0.069 Uiso 1 1 calc R . . C46' C 0.2578(3) 0.4997(2) 0.45938(14) 0.0506(8) Uani 1 1 d . . . C41' C 0.4305(3) 0.2237(2) 0.40959(13) 0.0474(8) Uani 1 1 d . . . H41D H 0.4125 0.2666 0.4348 0.071 Uiso 1 1 calc R . . H41E H 0.5008 0.2059 0.4081 0.071 Uiso 1 1 calc R . . H41F H 0.3854 0.1795 0.4205 0.071 Uiso 1 1 calc R . . C27' C 0.6479(3) 0.3158(2) 0.08300(15) 0.0493(8) Uani 1 1 d . . . H27B H 0.6681 0.3193 0.1154 0.059 Uiso 1 1 calc R . . C47 C 0.2711(3) 0.8380(2) 0.47447(13) 0.0472(7) Uani 1 1 d . A . H47B H 0.2704 0.8393 0.5108 0.057 Uiso 1 1 calc R . . C26 C 1.0522(3) 0.8135(2) 0.14582(16) 0.0577(9) Uani 1 1 d . . . H26A H 1.1240 0.8112 0.1401 0.069 Uiso 1 1 calc R . . C29 C 0.8846(2) 1.0484(2) 0.15409(13) 0.0435(7) Uani 1 1 d . . . H29A H 0.9341 1.0128 0.1350 0.052 Uiso 1 1 calc R . . C31 C 0.8037(3) 1.1801(2) 0.16302(15) 0.0509(8) Uani 1 1 d . . . H31A H 0.7997 1.2329 0.1507 0.061 Uiso 1 1 calc R . . C52' C 0.5270(3) 0.4199(2) 0.38872(14) 0.0482(8) Uani 1 1 d . . . H52C H 0.5429 0.4173 0.3500 0.058 Uiso 1 1 calc R . . H52D H 0.5484 0.3685 0.4022 0.058 Uiso 1 1 calc R . . C13 C 0.9507(3) 0.7478(2) 0.40435(15) 0.0500(8) Uani 1 1 d . . . H13A H 0.9864 0.7955 0.4018 0.060 Uiso 1 1 calc R . . C20 C 1.0119(3) 1.0689(2) 0.35146(13) 0.0446(7) Uani 1 1 d . . . H20A H 1.0198 1.0632 0.3877 0.067 Uiso 1 1 calc R . . H20B H 0.9816 1.1211 0.3465 0.067 Uiso 1 1 calc R . . H20C H 1.0784 1.0635 0.3277 0.067 Uiso 1 1 calc R . . C10 C 0.8469(4) 0.6064(2) 0.41066(18) 0.0657(11) Uani 1 1 d . . . H10B H 0.8111 0.5588 0.4119 0.079 Uiso 1 1 calc R . . C29' C 0.6222(2) 0.5347(2) 0.05856(14) 0.0470(7) Uani 1 1 d . . . H29B H 0.6385 0.4995 0.0300 0.056 Uiso 1 1 calc R . . C4 C 0.7227(4) 0.9477(3) 0.56616(16) 0.0680(12) Uani 1 1 d . . . H4A H 0.7101 0.9747 0.5985 0.082 Uiso 1 1 calc R . . C6' C 0.1765(3) 0.1669(2) 0.21616(18) 0.0596(10) Uani 1 1 d . . . H6'A H 0.1841 0.1756 0.2508 0.072 Uiso 1 1 calc R . . C50' C 0.1721(3) 0.3318(3) 0.37898(19) 0.0714(12) Uani 1 1 d . . . H50A H 0.1806 0.3447 0.3413 0.086 Uiso 1 1 calc R . . H50B H 0.1990 0.2772 0.3819 0.086 Uiso 1 1 calc R . . C51' C 0.0590(4) 0.3335(4) 0.4034(3) 0.1030(18) Uani 1 1 d . . . H51A H 0.0251 0.2955 0.3857 0.155 Uiso 1 1 calc R . . H51B H 0.0303 0.3867 0.3997 0.155 Uiso 1 1 calc R . . H51C H 0.0488 0.3194 0.4406 0.155 Uiso 1 1 calc R . . C12' C -0.0436(3) 0.4542(2) 0.28237(17) 0.0599(10) Uani 1 1 d . . . H12A H -0.0479 0.5001 0.3032 0.072 Uiso 1 1 calc R . . C13' C 0.0522(3) 0.4209(2) 0.25901(15) 0.0497(8) Uani 1 1 d . . . H13B H 0.1119 0.4442 0.2645 0.060 Uiso 1 1 calc R . . C2' C 0.1538(3) 0.2174(2) 0.13271(18) 0.0576(9) Uani 1 1 d . . . H2'A H 0.1456 0.2607 0.1103 0.069 Uiso 1 1 calc R . . C30 C 0.8774(3) 1.1267(2) 0.13630(16) 0.0571(9) Uani 1 1 d . . . H30A H 0.9233 1.1438 0.1057 0.069 Uiso 1 1 calc R . . C26' C 0.6981(3) 0.2604(3) 0.04491(18) 0.0678(11) Uani 1 1 d . . . H26B H 0.7502 0.2263 0.0527 0.081 Uiso 1 1 calc R . . C25 C 1.0023(3) 0.7591(3) 0.12166(17) 0.0666(11) Uani 1 1 d . . . H25A H 1.0404 0.7195 0.1001 0.080 Uiso 1 1 calc R . . C30' C 0.6612(3) 0.6115(2) 0.05299(17) 0.0585(9) Uani 1 1 d . . . H30B H 0.7022 0.6277 0.0206 0.070 Uiso 1 1 calc R . . C49 C 0.0927(3) 0.9016(3) 0.49625(16) 0.0611(10) Uani 1 1 d . A . H49A H 0.1048 0.8969 0.5318 0.092 Uiso 1 1 calc R . . H49B H 0.0319 0.8729 0.4942 0.092 Uiso 1 1 calc R . . H49C H 0.0831 0.9574 0.4876 0.092 Uiso 1 1 calc R . . C24 C 0.8961(3) 0.7624(2) 0.12895(17) 0.0644(10) Uani 1 1 d . . . H24A H 0.8625 0.7253 0.1124 0.077 Uiso 1 1 calc R . . C5 C 0.7974(3) 0.8906(3) 0.55584(15) 0.0660(11) Uani 1 1 d . . . H5A H 0.8356 0.8776 0.5814 0.079 Uiso 1 1 calc R . . C6 C 0.8192(3) 0.8499(2) 0.50699(14) 0.0517(8) Uani 1 1 d . . . H6A H 0.8708 0.8098 0.5006 0.062 Uiso 1 1 calc R . . C31' C 0.6398(3) 0.6636(2) 0.09482(17) 0.0600(10) Uani 1 1 d . . . H31B H 0.6674 0.7147 0.0914 0.072 Uiso 1 1 calc R . . C4' C 0.1638(4) 0.0747(3) 0.1474(3) 0.0853(16) Uani 1 1 d . . . H4'A H 0.1629 0.0220 0.1358 0.102 Uiso 1 1 calc R . . C49' C 0.2103(3) 0.5663(3) 0.49628(17) 0.0672(11) Uani 1 1 d . . . H49D H 0.2640 0.5959 0.5064 0.101 Uiso 1 1 calc R . . H49E H 0.1668 0.5437 0.5276 0.101 Uiso 1 1 calc R . . H49F H 0.1696 0.6018 0.4785 0.101 Uiso 1 1 calc R . . C33' C 0.5378(3) 0.5636(2) 0.14737(15) 0.0530(8) Uani 1 1 d . . . H33B H 0.4957 0.5482 0.1796 0.064 Uiso 1 1 calc R . . C3 C 0.6637(3) 0.9670(2) 0.52876(15) 0.0605(10) Uani 1 1 d . . . H3A H 0.6100 1.0054 0.5365 0.073 Uiso 1 1 calc R . . C12 C 1.0056(3) 0.6740(2) 0.40205(17) 0.0635(10) Uani 1 1 d . . . H12B H 1.0771 0.6725 0.3982 0.076 Uiso 1 1 calc R . . C53 C 0.4583(3) 0.6941(3) 0.47320(17) 0.0646(10) Uani 1 1 d . . . H53A H 0.5201 0.6812 0.4859 0.097 Uiso 1 1 calc R A . H53B H 0.4589 0.6638 0.4416 0.097 Uiso 1 1 calc R . . H53C H 0.3989 0.6805 0.5002 0.097 Uiso 1 1 calc R . . C53' C 0.5915(3) 0.4853(2) 0.40521(16) 0.0581(9) Uani 1 1 d . . . H53D H 0.6635 0.4731 0.3914 0.087 Uiso 1 1 calc R . . H53E H 0.5785 0.4876 0.4435 0.087 Uiso 1 1 calc R . . H53F H 0.5731 0.5364 0.3912 0.087 Uiso 1 1 calc R . . C24' C 0.5909(3) 0.3035(3) -0.01340(16) 0.0639(10) Uani 1 1 d . . . H24B H 0.5705 0.2991 -0.0457 0.077 Uiso 1 1 calc R . . C25' C 0.6719(4) 0.2556(3) -0.0034(2) 0.0741(12) Uani 1 1 d . . . H25B H 0.7080 0.2206 -0.0293 0.089 Uiso 1 1 calc R . . C11 C 0.9517(4) 0.6028(3) 0.4055(2) 0.0731(12) Uani 1 1 d . . . H11B H 0.9869 0.5532 0.4044 0.088 Uiso 1 1 calc R . . C32' C 0.5775(3) 0.6399(2) 0.14182(18) 0.0627(10) Uani 1 1 d . . . H32B H 0.5617 0.6755 0.1703 0.075 Uiso 1 1 calc R . . C3' C 0.1533(3) 0.1373(3) 0.1142(2) 0.0773(13) Uani 1 1 d . . . H3'A H 0.1458 0.1279 0.0796 0.093 Uiso 1 1 calc R . . C20' C 0.1873(3) 0.5421(2) 0.06559(15) 0.0526(8) Uani 1 1 d . . . H20D H 0.1143 0.5334 0.0737 0.079 Uiso 1 1 calc R . . H20E H 0.2141 0.5352 0.0280 0.079 Uiso 1 1 calc R . . H20F H 0.1998 0.5958 0.0754 0.079 Uiso 1 1 calc R . . C5' C 0.1757(3) 0.0891(3) 0.1979(2) 0.0796(15) Uani 1 1 d . . . H5'A H 0.1835 0.0458 0.2204 0.095 Uiso 1 1 calc R . . C50 C 0.267(4) 0.829(3) 0.3142(17) 0.053(5) Uani 0.268(15) 1 d PU A 1 H50C H 0.2150 0.7898 0.3112 0.064 Uiso 0.268(15) 1 calc PR A 1 H50D H 0.3329 0.8076 0.2948 0.064 Uiso 0.268(15) 1 calc PR A 1 C51 C 0.241(2) 0.9073(14) 0.2868(8) 0.078(5) Uani 0.268(15) 1 d PU A 1 H51D H 0.2413 0.8970 0.2501 0.117 Uiso 0.268(15) 1 calc PR A 1 H51E H 0.2922 0.9462 0.2888 0.117 Uiso 0.268(15) 1 calc PR A 1 H51F H 0.1741 0.9278 0.3044 0.117 Uiso 0.268(15) 1 calc PR A 1 C50A C 0.2735(12) 0.8341(11) 0.3055(5) 0.0439(19) Uani 0.732(15) 1 d PU A 2 H50E H 0.3345 0.8620 0.2873 0.053 Uiso 0.732(15) 1 calc PR A 2 H50F H 0.2814 0.7786 0.2936 0.053 Uiso 0.732(15) 1 calc PR A 2 C51A C 0.1823(7) 0.8713(6) 0.2884(3) 0.082(3) Uani 0.732(15) 1 d PU A 2 H51G H 0.1920 0.8679 0.2503 0.122 Uiso 0.732(15) 1 calc PR A 2 H51H H 0.1746 0.9268 0.2988 0.122 Uiso 0.732(15) 1 calc PR A 2 H51I H 0.1214 0.8431 0.3050 0.122 Uiso 0.732(15) 1 calc PR A 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 Co 0.02708(18) 0.02298(18) 0.0370(2) -0.00178(14) -0.00759(14) 0.00002(13) Co' 0.02897(19) 0.02491(18) 0.0431(2) 0.00273(15) -0.01202(15) -0.00207(14) Cl2 0.0389(4) 0.0394(4) 0.0414(4) 0.0001(3) -0.0128(3) 0.0001(3) N2 0.0270(11) 0.0249(11) 0.0400(12) 0.0009(9) -0.0109(9) -0.0015(8) Cl2' 0.0298(3) 0.0340(3) 0.0535(4) 0.0006(3) -0.0129(3) -0.0034(3) N1 0.0238(10) 0.0250(11) 0.0351(11) -0.0015(9) -0.0084(9) -0.0014(8) Cl1 0.0445(4) 0.0284(3) 0.0466(4) -0.0058(3) -0.0108(3) 0.0037(3) N2' 0.0298(12) 0.0275(11) 0.0478(14) 0.0030(10) -0.0140(10) -0.0026(9) Cl1' 0.0375(4) 0.0298(3) 0.0551(4) -0.0015(3) -0.0164(3) 0.0020(3) N1' 0.0237(10) 0.0271(11) 0.0448(13) 0.0020(9) -0.0095(9) -0.0009(8) C40 0.0311(13) 0.0251(13) 0.0367(14) 0.0015(10) -0.0103(11) -0.0031(10) N3 0.0272(11) 0.0298(11) 0.0389(12) 0.0007(9) -0.0087(9) -0.0015(9) N3' 0.0379(13) 0.0359(13) 0.0451(14) 0.0045(11) -0.0140(11) -0.0048(10) C42 0.0309(13) 0.0270(13) 0.0386(14) 0.0010(11) -0.0105(11) -0.0041(10) C28 0.0337(14) 0.0303(14) 0.0379(14) 0.0002(11) -0.0134(11) -0.0016(11) C14 0.0270(13) 0.0257(13) 0.0391(14) -0.0014(11) -0.0088(11) 0.0008(10) C19' 0.0268(13) 0.0267(13) 0.0424(15) -0.0029(11) -0.0112(11) 0.0022(10) C19 0.0258(12) 0.0254(12) 0.0389(14) -0.0011(10) -0.0081(10) -0.0015(10) C18 0.0261(12) 0.0268(13) 0.0362(14) -0.0008(10) -0.0080(10) -0.0010(10) C36 0.0276(13) 0.0252(13) 0.0389(14) -0.0017(10) -0.0093(11) 0.0006(10) C17 0.0319(14) 0.0270(13) 0.0399(15) 0.0013(11) -0.0077(11) -0.0053(10) C35 0.0295(13) 0.0244(12) 0.0389(14) -0.0009(10) -0.0105(11) 0.0002(10) C37 0.0351(15) 0.0300(14) 0.0549(18) -0.0045(13) -0.0121(13) 0.0013(12) C39 0.0341(14) 0.0278(13) 0.0456(16) -0.0010(12) -0.0115(12) -0.0054(11) C14' 0.0283(13) 0.0297(14) 0.0445(15) -0.0029(11) -0.0099(11) -0.0005(11) C7 0.0345(14) 0.0328(14) 0.0364(14) 0.0015(11) -0.0091(11) -0.0032(11) C36' 0.0270(13) 0.0298(14) 0.0457(16) 0.0034(12) -0.0093(11) 0.0001(10) C15 0.0331(14) 0.0333(14) 0.0358(14) -0.0017(11) -0.0099(11) -0.0042(11) C16 0.0322(14) 0.0296(14) 0.0424(15) -0.0022(11) -0.0089(11) -0.0037(11) C21 0.0284(13) 0.0321(14) 0.0387(14) -0.0016(11) -0.0091(11) -0.0029(11) C28' 0.0304(14) 0.0425(16) 0.0439(16) 0.0080(13) -0.0140(12) -0.0018(12) C15' 0.0293(14) 0.0382(16) 0.0504(17) -0.0007(13) -0.0146(12) 0.0007(12) C18' 0.0276(13) 0.0327(14) 0.0399(14) 0.0003(11) -0.0114(11) 0.0017(11) C38 0.0348(15) 0.0268(14) 0.0560(18) -0.0085(12) -0.0083(13) -0.0001(11) C40' 0.0315(14) 0.0306(14) 0.0494(17) 0.0101(12) -0.0123(12) -0.0050(11) C8' 0.0299(14) 0.0370(16) 0.0551(18) 0.0037(13) -0.0115(13) -0.0006(12) C35' 0.0267(13) 0.0335(14) 0.0471(16) -0.0040(12) -0.0087(11) -0.0022(11) C21' 0.0296(14) 0.0384(15) 0.0406(15) 0.0063(12) -0.0113(11) -0.0022(11) C43' 0.0399(16) 0.0359(15) 0.0402(15) 0.0042(12) -0.0070(12) -0.0004(12) C34 0.0324(14) 0.0302(14) 0.0496(17) -0.0035(12) -0.0114(12) 0.0018(11) C43 0.0308(13) 0.0287(13) 0.0380(14) -0.0021(11) -0.0049(11) -0.0025(11) C1 0.0440(17) 0.0413(16) 0.0395(16) 0.0035(13) -0.0090(13) -0.0148(13) C22 0.0368(15) 0.0318(14) 0.0368(14) -0.0013(11) -0.0081(12) 0.0022(11) C42' 0.0324(14) 0.0381(16) 0.0457(16) 0.0074(13) -0.0121(12) -0.0053(12) C22' 0.0342(15) 0.0399(16) 0.0449(16) 0.0014(13) -0.0095(12) -0.0010(12) C48' 0.0432(16) 0.0401(16) 0.0389(15) 0.0043(12) -0.0132(13) -0.0024(13) C34' 0.0418(17) 0.0391(17) 0.0537(19) -0.0048(14) -0.0120(14) -0.0003(13) C8 0.0397(16) 0.0357(15) 0.0426(16) 0.0030(12) -0.0144(12) -0.0031(12) C7' 0.0303(14) 0.0353(15) 0.0538(18) 0.0028(13) -0.0130(13) -0.0032(12) C39' 0.0438(17) 0.0368(16) 0.060(2) 0.0104(14) -0.0161(15) 0.0003(13) C44 0.0297(13) 0.0309(14) 0.0425(15) -0.0043(11) -0.0072(11) -0.0030(11) C37' 0.0395(16) 0.0338(15) 0.0574(19) -0.0021(14) -0.0132(14) -0.0017(12) C45 0.0282(14) 0.0388(16) 0.0493(17) -0.0060(13) -0.0075(12) 0.0008(12) C38' 0.0415(17) 0.0290(15) 0.066(2) 0.0037(14) -0.0131(15) 0.0040(12) C41 0.0362(15) 0.0356(15) 0.0506(17) -0.0011(13) -0.0080(13) -0.0066(12) C46 0.0363(16) 0.0368(16) 0.0497(18) -0.0081(13) -0.0013(13) -0.0036(12) C16' 0.0338(15) 0.0395(16) 0.0471(17) -0.0002(13) -0.0145(13) 0.0012(12) C33 0.0389(16) 0.0352(15) 0.0476(17) 0.0006(13) -0.0112(13) 0.0007(12) C17' 0.0342(15) 0.0380(15) 0.0401(15) 0.0069(12) -0.0092(12) 0.0015(12) C27 0.0390(16) 0.0416(17) 0.0482(17) -0.0036(14) -0.0095(13) 0.0021(13) C2 0.061(2) 0.0359(16) 0.0444(17) 0.0012(13) -0.0052(15) -0.0016(15) C23' 0.0451(18) 0.052(2) 0.054(2) 0.0018(16) -0.0122(15) 0.0025(15) C52 0.0502(19) 0.056(2) 0.0421(17) 0.0030(15) -0.0094(14) -0.0011(16) C48 0.0410(16) 0.0364(15) 0.0421(16) 0.0008(12) -0.0082(13) -0.0021(12) C44' 0.0427(18) 0.057(2) 0.056(2) 0.0024(16) -0.0120(15) -0.0043(15) C10' 0.0309(15) 0.0505(19) 0.066(2) 0.0045(16) -0.0079(14) -0.0008(14) C23 0.0461(18) 0.0391(16) 0.0495(18) -0.0070(14) -0.0118(14) 0.0012(13) C1' 0.0300(15) 0.0388(17) 0.077(2) -0.0020(16) -0.0082(15) -0.0037(13) C9 0.054(2) 0.0415(18) 0.062(2) 0.0082(16) -0.0199(17) -0.0086(15) C47' 0.055(2) 0.0424(17) 0.0425(17) 0.0031(13) -0.0138(14) -0.0016(14) C9' 0.0321(15) 0.0385(16) 0.063(2) -0.0002(14) -0.0105(14) -0.0021(12) C11' 0.0347(17) 0.057(2) 0.066(2) 0.0056(18) -0.0033(15) 0.0072(15) C32 0.0489(19) 0.0376(17) 0.061(2) -0.0004(15) -0.0203(16) 0.0034(14) C45' 0.047(2) 0.069(2) 0.056(2) -0.0020(18) -0.0061(16) 0.0030(17) C46' 0.058(2) 0.0458(19) 0.0475(18) 0.0037(15) -0.0103(15) 0.0049(16) C41' 0.0540(19) 0.0395(17) 0.0497(18) 0.0104(14) -0.0141(15) -0.0041(14) C27' 0.0417(17) 0.052(2) 0.056(2) -0.0069(16) -0.0169(15) 0.0085(15) C47 0.0504(19) 0.0496(19) 0.0382(16) -0.0017(14) -0.0013(14) -0.0038(15) C26 0.0435(19) 0.063(2) 0.062(2) -0.0024(18) -0.0038(16) 0.0098(17) C29 0.0374(16) 0.0440(17) 0.0476(17) 0.0037(14) -0.0062(13) 0.0013(13) C31 0.056(2) 0.0372(17) 0.066(2) 0.0127(15) -0.0284(17) -0.0072(15) C52' 0.0465(18) 0.0495(19) 0.0508(19) -0.0003(15) -0.0144(15) -0.0059(15) C13 0.0462(18) 0.0425(18) 0.065(2) 0.0054(16) -0.0217(16) -0.0020(14) C20 0.0431(17) 0.0433(17) 0.0497(18) -0.0049(14) -0.0127(14) -0.0141(14) C10 0.080(3) 0.0394(19) 0.082(3) 0.0102(19) -0.027(2) -0.0091(19) C29' 0.0394(17) 0.0521(19) 0.0505(18) 0.0097(15) -0.0120(14) -0.0063(14) C4 0.087(3) 0.065(3) 0.047(2) -0.0114(18) 0.001(2) -0.040(2) C6' 0.046(2) 0.0423(19) 0.086(3) 0.0095(18) -0.0035(18) -0.0035(15) C50' 0.054(2) 0.081(3) 0.077(3) -0.012(2) -0.010(2) 0.000(2) C51' 0.070(3) 0.115(5) 0.123(5) -0.006(4) -0.017(3) -0.012(3) C12' 0.049(2) 0.055(2) 0.075(3) -0.0088(19) -0.0121(18) 0.0072(17) C13' 0.0363(16) 0.0493(19) 0.064(2) -0.0047(16) -0.0124(15) 0.0001(14) C2' 0.0446(19) 0.046(2) 0.085(3) -0.0120(18) -0.0199(18) -0.0016(15) C30 0.052(2) 0.055(2) 0.062(2) 0.0208(18) -0.0094(17) -0.0059(17) C26' 0.058(2) 0.065(3) 0.082(3) -0.014(2) -0.021(2) 0.022(2) C25 0.070(3) 0.062(2) 0.064(2) -0.022(2) -0.008(2) 0.018(2) C30' 0.048(2) 0.064(2) 0.066(2) 0.0178(19) -0.0163(17) -0.0154(17) C49 0.047(2) 0.069(2) 0.061(2) -0.0157(19) 0.0055(17) -0.0006(18) C24 0.072(3) 0.055(2) 0.069(3) -0.0192(19) -0.019(2) 0.0045(19) C5 0.066(3) 0.091(3) 0.045(2) -0.001(2) -0.0167(18) -0.035(2) C6 0.0475(19) 0.065(2) 0.0460(18) -0.0001(16) -0.0145(15) -0.0173(16) C31' 0.056(2) 0.052(2) 0.080(3) 0.0141(19) -0.031(2) -0.0170(17) C4' 0.061(3) 0.048(2) 0.142(5) -0.021(3) -0.009(3) -0.003(2) C49' 0.073(3) 0.066(3) 0.060(2) -0.003(2) -0.009(2) 0.011(2) C33' 0.053(2) 0.049(2) 0.057(2) 0.0033(16) -0.0107(16) -0.0106(16) C3 0.082(3) 0.046(2) 0.048(2) -0.0057(16) 0.0032(19) -0.0191(18) C12 0.059(2) 0.060(2) 0.075(3) 0.001(2) -0.025(2) 0.0092(19) C53 0.071(3) 0.066(3) 0.060(2) 0.0053(19) -0.022(2) 0.001(2) C53' 0.055(2) 0.065(2) 0.058(2) -0.0026(18) -0.0166(17) -0.0090(18) C24' 0.067(3) 0.072(3) 0.053(2) -0.0102(19) -0.0135(18) 0.005(2) C25' 0.066(3) 0.074(3) 0.081(3) -0.021(2) -0.014(2) 0.010(2) C11 0.085(3) 0.045(2) 0.094(3) 0.006(2) -0.034(3) 0.010(2) C32' 0.066(2) 0.053(2) 0.074(3) 0.0020(19) -0.024(2) -0.0095(18) C3' 0.058(3) 0.069(3) 0.107(4) -0.025(3) -0.020(2) -0.006(2) C20' 0.0392(17) 0.060(2) 0.060(2) 0.0113(17) -0.0152(15) 0.0033(15) C5' 0.058(3) 0.047(2) 0.123(4) 0.013(3) 0.003(3) -0.0028(19) C50 0.048(7) 0.060(7) 0.050(9) -0.004(7) -0.008(7) 0.007(6) C51 0.082(10) 0.077(9) 0.067(8) -0.001(7) -0.001(8) 0.022(8) C50A 0.038(3) 0.059(4) 0.037(4) -0.004(3) -0.014(3) 0.006(3) C51A 0.071(5) 0.111(6) 0.062(3) 0.000(4) -0.019(3) 0.030(4) _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 Co N2 2.047(2) . ? Co N3 2.163(2) . ? Co N1 2.188(2) . ? Co Cl1 2.2451(10) . ? Co Cl2 2.3004(9) . ? Co' N2' 2.034(2) . ? Co' N1' 2.153(2) . ? Co' N3' 2.164(3) . ? Co' Cl1' 2.2434(10) . ? Co' Cl2' 2.3192(9) . ? N2 C36 1.331(3) . ? N2 C40 1.337(3) . ? N1 C35 1.288(3) . ? N1 C19 1.436(3) . ? N2' C36' 1.332(4) . ? N2' C40' 1.344(4) . ? N1' C35' 1.283(4) . ? N1' C19' 1.433(3) . ? C40 C39 1.387(4) . ? C40 C42 1.476(4) . ? N3 C42 1.286(3) . ? N3 C43 1.436(3) . ? N3' C42' 1.296(4) . ? N3' C43' 1.419(4) . ? C42 C41 1.502(4) . ? C28 C29 1.378(4) . ? C28 C33 1.391(4) . ? C28 C21 1.525(4) . ? C14 C15 1.391(4) . ? C14 C19 1.401(4) . ? C14 C7 1.525(4) . ? C19' C18' 1.393(4) . ? C19' C14' 1.401(4) . ? C19 C18 1.399(4) . ? C18 C17 1.394(4) . ? C18 C21 1.523(4) . ? C36 C37 1.380(4) . ? C36 C35 1.490(4) . ? C17 C16 1.388(4) . ? C17 H17A 0.9300 . ? C35 C34 1.489(4) . ? C37 C38 1.385(4) . ? C37 H37A 0.9300 . ? C39 C38 1.382(4) . ? C39 H39A 0.9300 . ? C14' C15' 1.393(4) . ? C14' C7' 1.525(4) . ? C7 C1 1.525(4) . ? C7 C8 1.529(4) . ? C7 H7A 0.9800 . ? C36' C37' 1.386(4) . ? C36' C35' 1.495(4) . ? C15 C16 1.384(4) . ? C15 H15A 0.9300 . ? C16 C20 1.505(4) . ? C21 C22 1.516(4) . ? C21 H21A 0.9800 . ? C28' C29' 1.377(4) . ? C28' C33' 1.384(5) . ? C28' C21' 1.524(4) . ? C15' C16' 1.388(4) . ? C15' H15B 0.9300 . ? C18' C17' 1.394(4) . ? C18' C21' 1.530(4) . ? C38 H38A 0.9300 . ? C40' C39' 1.405(4) . ? C40' C42' 1.468(4) . ? C8' C13' 1.376(5) . ? C8' C9' 1.396(4) . ? C8' C7' 1.526(4) . ? C35' C34' 1.492(4) . ? C21' C22' 1.520(4) . ? C21' H21B 0.9800 . ? C43' C48' 1.400(4) . ? C43' C44' 1.408(5) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C43 C44 1.399(4) . ? C43 C48 1.401(4) . ? C1 C6 1.386(5) . ? C1 C2 1.394(5) . ? C22 C27 1.390(4) . ? C22 C23 1.390(4) . ? C42' C41' 1.485(4) . ? C22' C27' 1.377(4) . ? C22' C23' 1.388(5) . ? C48' C47' 1.392(5) . ? C48' C52' 1.516(5) . ? C34' H34D 0.9600 . ? C34' H34E 0.9600 . ? C34' H34F 0.9600 . ? C8 C13 1.380(4) . ? C8 C9 1.380(4) . ? C7' C1' 1.536(4) . ? C7' H7'A 0.9800 . ? C39' C38' 1.368(5) . ? C39' H39B 0.9300 . ? C44 C50 1.35(5) . ? C44 C45 1.387(4) . ? C44 C50A 1.549(13) . ? C37' C38' 1.382(5) . ? C37' H37B 0.9300 . ? C45 C46 1.377(5) . ? C45 H45A 0.9300 . ? C38' H38B 0.9300 . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C46 C47 1.376(5) . ? C46 C49 1.513(4) . ? C16' C17' 1.392(4) . ? C16' C20' 1.513(4) . ? C33 C32 1.382(4) . ? C33 H33A 0.9300 . ? C17' H17B 0.9300 . ? C27 C26 1.390(5) . ? C27 H27A 0.9300 . ? C2 C3 1.375(5) . ? C2 H2A 0.9300 . ? C23' C24' 1.387(5) . ? C23' H23A 0.9300 . ? C52 C53 1.496(5) . ? C52 C48 1.511(5) . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? C48 C47 1.383(4) . ? C44' C45' 1.366(5) . ? C44' C50' 1.514(6) . ? C10' C11' 1.364(5) . ? C10' C9' 1.390(4) . ? C10' H10A 0.9300 . ? C23 C24 1.385(5) . ? C23 H23B 0.9300 . ? C1' C2' 1.366(5) . ? C1' C6' 1.372(5) . ? C9 C10 1.378(5) . ? C9 H9A 0.9300 . ? C47' C46' 1.393(5) . ? C47' H47A 0.9300 . ? C9' H9'A 0.9300 . ? C11' C12' 1.367(5) . ? C11' H11A 0.9300 . ? C32 C31 1.380(5) . ? C32 H32A 0.9300 . ? C45' C46' 1.391(5) . ? C45' H45B 0.9300 . ? C46' C49' 1.499(5) . ? C41' H41D 0.9600 . ? C41' H41E 0.9600 . ? C41' H41F 0.9600 . ? C27' C26' 1.398(5) . ? C27' H27B 0.9300 . ? C47 H47B 0.9300 . ? C26 C25 1.366(6) . ? C26 H26A 0.9300 . ? C29 C30 1.377(5) . ? C29 H29A 0.9300 . ? C31 C30 1.373(5) . ? C31 H31A 0.9300 . ? C52' C53' 1.521(5) . ? C52' H52C 0.9700 . ? C52' H52D 0.9700 . ? C13 C12 1.398(5) . ? C13 H13A 0.9300 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C10 C11 1.365(6) . ? C10 H10B 0.9300 . ? C29' C30' 1.383(5) . ? C29' H29B 0.9300 . ? C4 C5 1.334(7) . ? C4 C3 1.387(6) . ? C4 H4A 0.9300 . ? C6' C5' 1.382(6) . ? C6' H6'A 0.9300 . ? C50' C51' 1.494(6) . ? C50' H50A 0.9700 . ? C50' H50B 0.9700 . ? C51' H51A 0.9600 . ? C51' H51B 0.9600 . ? C51' H51C 0.9600 . ? C12' C13' 1.383(5) . ? C12' H12A 0.9300 . ? C13' H13B 0.9300 . ? C2' C3' 1.420(6) . ? C2' H2'A 0.9300 . ? C30 H30A 0.9300 . ? C26' C25' 1.361(6) . ? C26' H26B 0.9300 . ? C25 C24 1.377(6) . ? C25 H25A 0.9300 . ? C30' C31' 1.365(6) . ? C30' H30B 0.9300 . ? C49 H49A 0.9600 . ? C49 H49B 0.9600 . ? C49 H49C 0.9600 . ? C24 H24A 0.9300 . ? C5 C6 1.404(5) . ? C5 H5A 0.9300 . ? C6 H6A 0.9300 . ? C31' C32' 1.366(6) . ? C31' H31B 0.9300 . ? C4' C3' 1.354(7) . ? C4' C5' 1.364(8) . ? C4' H4'A 0.9300 . ? C49' H49D 0.9600 . ? C49' H49E 0.9600 . ? C49' H49F 0.9600 . ? C33' C32' 1.381(5) . ? C33' H33B 0.9300 . ? C3 H3A 0.9300 . ? C12 C11 1.391(6) . ? C12 H12B 0.9300 . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C53' H53D 0.9600 . ? C53' H53E 0.9600 . ? C53' H53F 0.9600 . ? C24' C25' 1.378(6) . ? C24' H24B 0.9300 . ? C25' H25B 0.9300 . ? C11 H11B 0.9300 . ? C32' H32B 0.9300 . ? C3' H3'A 0.9300 . ? C20' H20D 0.9600 . ? C20' H20E 0.9600 . ? C20' H20F 0.9600 . ? C5' H5'A 0.9300 . ? C50 C51 1.53(6) . ? C50 H50C 0.9700 . ? C50 H50D 0.9700 . ? C51 H51D 0.9600 . ? C51 H51E 0.9600 . ? C51 H51F 0.9600 . ? C50A C51A 1.482(17) . ? C50A H50E 0.9700 . ? C50A H50F 0.9700 . ? C51A H51G 0.9600 . ? C51A H51H 0.9600 . ? C51A H51I 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Co N3 74.17(9) . . ? N2 Co N1 74.03(9) . . ? N3 Co N1 140.31(9) . . ? N2 Co Cl1 157.42(7) . . ? N3 Co Cl1 101.07(7) . . ? N1 Co Cl1 99.22(7) . . ? N2 Co Cl2 91.44(7) . . ? N3 Co Cl2 99.86(7) . . ? N1 Co Cl2 104.05(7) . . ? Cl1 Co Cl2 111.14(4) . . ? N2' Co' N1' 74.80(10) . . ? N2' Co' N3' 74.95(10) . . ? N1' Co' N3' 140.91(9) . . ? N2' Co' Cl1' 156.47(7) . . ? N1' Co' Cl1' 98.53(7) . . ? N3' Co' Cl1' 99.38(8) . . ? N2' Co' Cl2' 89.57(7) . . ? N1' Co' Cl2' 102.68(7) . . ? N3' Co' Cl2' 101.25(8) . . ? Cl1' Co' Cl2' 113.96(4) . . ? C36 N2 C40 121.2(2) . . ? C36 N2 Co 119.83(17) . . ? C40 N2 Co 118.23(18) . . ? C35 N1 C19 119.7(2) . . ? C35 N1 Co 115.95(17) . . ? C19 N1 Co 124.34(16) . . ? C36' N2' C40' 122.8(2) . . ? C36' N2' Co' 119.20(19) . . ? C40' N2' Co' 117.7(2) . . ? C35' N1' C19' 122.5(3) . . ? C35' N1' Co' 115.8(2) . . ? C19' N1' Co' 121.72(17) . . ? N2 C40 C39 120.9(3) . . ? N2 C40 C42 112.5(2) . . ? C39 C40 C42 126.5(2) . . ? C42 N3 C43 119.9(2) . . ? C42 N3 Co 115.17(19) . . ? C43 N3 Co 124.64(17) . . ? C42' N3' C43' 122.4(3) . . ? C42' N3' Co' 114.4(2) . . ? C43' N3' Co' 122.60(19) . . ? N3 C42 C40 115.3(2) . . ? N3 C42 C41 125.8(3) . . ? C40 C42 C41 118.8(2) . . ? C29 C28 C33 118.3(3) . . ? C29 C28 C21 124.2(3) . . ? C33 C28 C21 117.5(3) . . ? C15 C14 C19 118.1(3) . . ? C15 C14 C7 122.1(3) . . ? C19 C14 C7 119.8(2) . . ? C18' C19' C14' 121.2(2) . . ? C18' C19' N1' 121.1(2) . . ? C14' C19' N1' 117.1(2) . . ? C18 C19 C14 121.6(2) . . ? C18 C19 N1 119.3(2) . . ? C14 C19 N1 119.0(2) . . ? C17 C18 C19 117.6(2) . . ? C17 C18 C21 121.9(2) . . ? C19 C18 C21 120.5(2) . . ? N2 C36 C37 121.2(2) . . ? N2 C36 C35 112.8(2) . . ? C37 C36 C35 126.0(2) . . ? C16 C17 C18 122.2(3) . . ? C16 C17 H17A 118.9 . . ? C18 C17 H17A 118.9 . . ? N1 C35 C34 126.9(2) . . ? N1 C35 C36 115.0(2) . . ? C34 C35 C36 118.1(2) . . ? C36 C37 C38 118.0(3) . . ? C36 C37 H37A 121.0 . . ? C38 C37 H37A 121.0 . . ? C38 C39 C40 117.9(3) . . ? C38 C39 H39A 121.1 . . ? C40 C39 H39A 121.1 . . ? C15' C14' C19' 118.6(3) . . ? C15' C14' C7' 121.8(2) . . ? C19' C14' C7' 119.5(2) . . ? C14 C7 C1 111.9(2) . . ? C14 C7 C8 111.6(2) . . ? C1 C7 C8 113.6(2) . . ? C14 C7 H7A 106.4 . . ? C1 C7 H7A 106.4 . . ? C8 C7 H7A 106.4 . . ? N2' C36' C37' 120.2(3) . . ? N2' C36' C35' 112.6(2) . . ? C37' C36' C35' 127.0(3) . . ? C16 C15 C14 121.9(3) . . ? C16 C15 H15A 119.0 . . ? C14 C15 H15A 119.0 . . ? C15 C16 C17 118.4(3) . . ? C15 C16 C20 120.5(3) . . ? C17 C16 C20 121.1(3) . . ? C22 C21 C18 112.3(2) . . ? C22 C21 C28 114.6(2) . . ? C18 C21 C28 111.0(2) . . ? C22 C21 H21A 106.1 . . ? C18 C21 H21A 106.1 . . ? C28 C21 H21A 106.1 . . ? C29' C28' C33' 117.6(3) . . ? C29' C28' C21' 123.7(3) . . ? C33' C28' C21' 118.7(3) . . ? C16' C15' C14' 121.6(3) . . ? C16' C15' H15B 119.2 . . ? C14' C15' H15B 119.2 . . ? C19' C18' C17' 118.0(2) . . ? C19' C18' C21' 120.3(2) . . ? C17' C18' C21' 121.7(3) . . ? C39 C38 C37 120.8(3) . . ? C39 C38 H38A 119.6 . . ? C37 C38 H38A 119.6 . . ? N2' C40' C39' 118.9(3) . . ? N2' C40' C42' 114.1(2) . . ? C39' C40' C42' 126.8(3) . . ? C13' C8' C9' 118.8(3) . . ? C13' C8' C7' 118.8(3) . . ? C9' C8' C7' 122.4(3) . . ? N1' C35' C34' 126.5(3) . . ? N1' C35' C36' 114.7(3) . . ? C34' C35' C36' 118.8(3) . . ? C22' C21' C28' 113.3(2) . . ? C22' C21' C18' 111.1(2) . . ? C28' C21' C18' 112.8(2) . . ? C22' C21' H21B 106.3 . . ? C28' C21' H21B 106.3 . . ? C18' C21' H21B 106.3 . . ? C48' C43' C44' 121.6(3) . . ? C48' C43' N3' 121.5(3) . . ? C44' C43' N3' 116.7(3) . . ? C35 C34 H34A 109.5 . . ? C35 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C35 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C44 C43 C48 122.4(3) . . ? C44 C43 N3 121.0(3) . . ? C48 C43 N3 116.5(3) . . ? C6 C1 C2 118.1(3) . . ? C6 C1 C7 123.7(3) . . ? C2 C1 C7 118.2(3) . . ? C27 C22 C23 118.3(3) . . ? C27 C22 C21 122.3(3) . . ? C23 C22 C21 119.4(3) . . ? N3' C42' C40' 114.5(3) . . ? N3' C42' C41' 124.8(3) . . ? C40' C42' C41' 120.6(3) . . ? C27' C22' C23' 118.5(3) . . ? C27' C22' C21' 119.6(3) . . ? C23' C22' C21' 121.8(3) . . ? C47' C48' C43' 117.7(3) . . ? C47' C48' C52' 122.8(3) . . ? C43' C48' C52' 119.4(3) . . ? C35' C34' H34D 109.5 . . ? C35' C34' H34E 109.5 . . ? H34D C34' H34E 109.5 . . ? C35' C34' H34F 109.5 . . ? H34D C34' H34F 109.5 . . ? H34E C34' H34F 109.5 . . ? C13 C8 C9 118.3(3) . . ? C13 C8 C7 121.3(3) . . ? C9 C8 C7 120.4(3) . . ? C14' C7' C8' 112.5(2) . . ? C14' C7' C1' 112.0(3) . . ? C8' C7' C1' 113.9(2) . . ? C14' C7' H7'A 105.9 . . ? C8' C7' H7'A 105.9 . . ? C1' C7' H7'A 105.9 . . ? C38' C39' C40' 118.6(3) . . ? C38' C39' H39B 120.7 . . ? C40' C39' H39B 120.7 . . ? C50 C44 C45 121(2) . . ? C50 C44 C43 122(2) . . ? C45 C44 C43 116.9(3) . . ? C50 C44 C50A 5(3) . . ? C45 C44 C50A 122.7(7) . . ? C43 C44 C50A 120.4(7) . . ? C38' C37' C36' 118.3(3) . . ? C38' C37' H37B 120.9 . . ? C36' C37' H37B 120.9 . . ? C46 C45 C44 122.5(3) . . ? C46 C45 H45A 118.7 . . ? C44 C45 H45A 118.7 . . ? C39' C38' C37' 121.2(3) . . ? C39' C38' H38B 119.4 . . ? C37' C38' H38B 119.4 . . ? C42 C41 H41A 109.5 . . ? C42 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C42 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C47 C46 C45 118.4(3) . . ? C47 C46 C49 120.4(3) . . ? C45 C46 C49 121.0(3) . . ? C15' C16' C17' 118.1(3) . . ? C15' C16' C20' 120.5(3) . . ? C17' C16' C20' 121.4(3) . . ? C32 C33 C28 121.2(3) . . ? C32 C33 H33A 119.4 . . ? C28 C33 H33A 119.4 . . ? C16' C17' C18' 122.3(3) . . ? C16' C17' H17B 118.8 . . ? C18' C17' H17B 118.8 . . ? C22 C27 C26 120.4(3) . . ? C22 C27 H27A 119.8 . . ? C26 C27 H27A 119.8 . . ? C3 C2 C1 121.1(4) . . ? C3 C2 H2A 119.5 . . ? C1 C2 H2A 119.5 . . ? C24' C23' C22' 120.4(3) . . ? C24' C23' H23A 119.8 . . ? C22' C23' H23A 119.8 . . ? C53 C52 C48 113.0(3) . . ? C53 C52 H52A 109.0 . . ? C48 C52 H52A 109.0 . . ? C53 C52 H52B 109.0 . . ? C48 C52 H52B 109.0 . . ? H52A C52 H52B 107.8 . . ? C47 C48 C43 116.9(3) . . ? C47 C48 C52 120.7(3) . . ? C43 C48 C52 122.4(3) . . ? C45' C44' C43' 117.6(3) . . ? C45' C44' C50' 124.0(3) . . ? C43' C44' C50' 118.4(3) . . ? C11' C10' C9' 120.4(3) . . ? C11' C10' H10A 119.8 . . ? C9' C10' H10A 119.8 . . ? C24 C23 C22 121.2(3) . . ? C24 C23 H23B 119.4 . . ? C22 C23 H23B 119.4 . . ? C2' C1' C6' 119.0(4) . . ? C2' C1' C7' 121.0(3) . . ? C6' C1' C7' 120.0(4) . . ? C10 C9 C8 120.9(4) . . ? C10 C9 H9A 119.5 . . ? C8 C9 H9A 119.5 . . ? C48' C47' C46' 122.1(3) . . ? C48' C47' H47A 119.0 . . ? C46' C47' H47A 119.0 . . ? C10' C9' C8' 119.7(3) . . ? C10' C9' H9'A 120.1 . . ? C8' C9' H9'A 120.1 . . ? C10' C11' C12' 120.3(3) . . ? C10' C11' H11A 119.9 . . ? C12' C11' H11A 119.9 . . ? C31 C32 C33 119.5(3) . . ? C31 C32 H32A 120.3 . . ? C33 C32 H32A 120.3 . . ? C44' C45' C46' 123.4(4) . . ? C44' C45' H45B 118.3 . . ? C46' C45' H45B 118.3 . . ? C45' C46' C47' 117.5(3) . . ? C45' C46' C49' 121.5(4) . . ? C47' C46' C49' 121.1(4) . . ? C42' C41' H41D 109.5 . . ? C42' C41' H41E 109.5 . . ? H41D C41' H41E 109.5 . . ? C42' C41' H41F 109.5 . . ? H41D C41' H41F 109.5 . . ? H41E C41' H41F 109.5 . . ? C22' C27' C26' 120.4(3) . . ? C22' C27' H27B 119.8 . . ? C26' C27' H27B 119.8 . . ? C46 C47 C48 122.7(3) . . ? C46 C47 H47B 118.7 . . ? C48 C47 H47B 118.7 . . ? C25 C26 C27 120.1(4) . . ? C25 C26 H26A 119.9 . . ? C27 C26 H26A 119.9 . . ? C30 C29 C28 120.4(3) . . ? C30 C29 H29A 119.8 . . ? C28 C29 H29A 119.8 . . ? C30 C31 C32 119.4(3) . . ? C30 C31 H31A 120.3 . . ? C32 C31 H31A 120.3 . . ? C48' C52' C53' 116.0(3) . . ? C48' C52' H52C 108.3 . . ? C53' C52' H52C 108.3 . . ? C48' C52' H52D 108.3 . . ? C53' C52' H52D 108.3 . . ? H52C C52' H52D 107.4 . . ? C8 C13 C12 121.2(3) . . ? C8 C13 H13A 119.4 . . ? C12 C13 H13A 119.4 . . ? C16 C20 H20A 109.5 . . ? C16 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C16 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C11 C10 C9 120.9(4) . . ? C11 C10 H10B 119.5 . . ? C9 C10 H10B 119.5 . . ? C28' C29' C30' 121.2(4) . . ? C28' C29' H29B 119.4 . . ? C30' C29' H29B 119.4 . . ? C5 C4 C3 120.2(4) . . ? C5 C4 H4A 119.9 . . ? C3 C4 H4A 119.9 . . ? C1' C6' C5' 120.2(5) . . ? C1' C6' H6'A 119.9 . . ? C5' C6' H6'A 119.9 . . ? C51' C50' C44' 116.1(4) . . ? C51' C50' H50A 108.3 . . ? C44' C50' H50A 108.3 . . ? C51' C50' H50B 108.3 . . ? C44' C50' H50B 108.3 . . ? H50A C50' H50B 107.4 . . ? C50' C51' H51A 109.5 . . ? C50' C51' H51B 109.5 . . ? H51A C51' H51B 109.5 . . ? C50' C51' H51C 109.5 . . ? H51A C51' H51C 109.5 . . ? H51B C51' H51C 109.5 . . ? C11' C12' C13' 120.1(4) . . ? C11' C12' H12A 119.9 . . ? C13' C12' H12A 119.9 . . ? C8' C13' C12' 120.7(3) . . ? C8' C13' H13B 119.7 . . ? C12' C13' H13B 119.7 . . ? C1' C2' C3' 120.5(4) . . ? C1' C2' H2'A 119.8 . . ? C3' C2' H2'A 119.8 . . ? C31 C30 C29 121.1(3) . . ? C31 C30 H30A 119.5 . . ? C29 C30 H30A 119.5 . . ? C25' C26' C27' 121.0(4) . . ? C25' C26' H26B 119.5 . . ? C27' C26' H26B 119.5 . . ? C26 C25 C24 120.7(4) . . ? C26 C25 H25A 119.7 . . ? C24 C25 H25A 119.7 . . ? C31' C30' C29' 120.3(4) . . ? C31' C30' H30B 119.9 . . ? C29' C30' H30B 119.9 . . ? C46 C49 H49A 109.5 . . ? C46 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C46 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C25 C24 C23 119.3(4) . . ? C25 C24 H24A 120.4 . . ? C23 C24 H24A 120.4 . . ? C4 C5 C6 121.1(4) . . ? C4 C5 H5A 119.4 . . ? C6 C5 H5A 119.4 . . ? C1 C6 C5 119.8(4) . . ? C1 C6 H6A 120.1 . . ? C5 C6 H6A 120.1 . . ? C30' C31' C32' 119.4(4) . . ? C30' C31' H31B 120.3 . . ? C32' C31' H31B 120.3 . . ? C3' C4' C5' 119.9(4) . . ? C3' C4' H4'A 120.1 . . ? C5' C4' H4'A 120.1 . . ? C46' C49' H49D 109.5 . . ? C46' C49' H49E 109.5 . . ? H49D C49' H49E 109.5 . . ? C46' C49' H49F 109.5 . . ? H49D C49' H49F 109.5 . . ? H49E C49' H49F 109.5 . . ? C32' C33' C28' 121.1(4) . . ? C32' C33' H33B 119.5 . . ? C28' C33' H33B 119.5 . . ? C2 C3 C4 119.7(4) . . ? C2 C3 H3A 120.2 . . ? C4 C3 H3A 120.2 . . ? C11 C12 C13 119.1(4) . . ? C11 C12 H12B 120.5 . . ? C13 C12 H12B 120.5 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52' C53' H53D 109.5 . . ? C52' C53' H53E 109.5 . . ? H53D C53' H53E 109.5 . . ? C52' C53' H53F 109.5 . . ? H53D C53' H53F 109.5 . . ? H53E C53' H53F 109.5 . . ? C25' C24' C23' 120.8(4) . . ? C25' C24' H24B 119.6 . . ? C23' C24' H24B 119.6 . . ? C26' C25' C24' 118.9(4) . . ? C26' C25' H25B 120.6 . . ? C24' C25' H25B 120.6 . . ? C10 C11 C12 119.5(4) . . ? C10 C11 H11B 120.2 . . ? C12 C11 H11B 120.2 . . ? C31' C32' C33' 120.4(4) . . ? C31' C32' H32B 119.8 . . ? C33' C32' H32B 119.8 . . ? C4' C3' C2' 119.4(5) . . ? C4' C3' H3'A 120.3 . . ? C2' C3' H3'A 120.3 . . ? C16' C20' H20D 109.5 . . ? C16' C20' H20E 109.5 . . ? H20D C20' H20E 109.5 . . ? C16' C20' H20F 109.5 . . ? H20D C20' H20F 109.5 . . ? H20E C20' H20F 109.5 . . ? C4' C5' C6' 121.1(5) . . ? C4' C5' H5'A 119.5 . . ? C6' C5' H5'A 119.5 . . ? C44 C50 C51 116(4) . . ? C44 C50 H50C 108.3 . . ? C51 C50 H50C 108.3 . . ? C44 C50 H50D 108.3 . . ? C51 C50 H50D 108.3 . . ? H50C C50 H50D 107.4 . . ? C50 C51 H51D 109.5 . . ? C50 C51 H51E 109.5 . . ? H51D C51 H51E 109.5 . . ? C50 C51 H51F 109.5 . . ? H51D C51 H51F 109.5 . . ? H51E C51 H51F 109.5 . . ? C51A C50A C44 116.3(11) . . ? C51A C50A H50E 108.2 . . ? C44 C50A H50E 108.2 . . ? C51A C50A H50F 108.2 . . ? C44 C50A H50F 108.2 . . ? H50E C50A H50F 107.4 . . ? C50A C51A H51G 109.5 . . ? C50A C51A H51H 109.5 . . ? H51G C51A H51H 109.5 . . ? C50A C51A H51I 109.5 . . ? H51G C51A H51I 109.5 . . ? H51H C51A H51I 109.5 . . ? 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 N3 Co N2 C36 -170.7(2) . . . . ? N1 Co N2 C36 -14.7(2) . . . . ? Cl1 Co N2 C36 -90.0(3) . . . . ? Cl2 Co N2 C36 89.5(2) . . . . ? N3 Co N2 C40 19.4(2) . . . . ? N1 Co N2 C40 175.3(2) . . . . ? Cl1 Co N2 C40 100.0(2) . . . . ? Cl2 Co N2 C40 -80.5(2) . . . . ? N2 Co N1 C35 10.78(19) . . . . ? N3 Co N1 C35 48.7(3) . . . . ? Cl1 Co N1 C35 168.68(19) . . . . ? Cl2 Co N1 C35 -76.7(2) . . . . ? N2 Co N1 C19 -171.7(2) . . . . ? N3 Co N1 C19 -133.8(2) . . . . ? Cl1 Co N1 C19 -13.8(2) . . . . ? Cl2 Co N1 C19 100.9(2) . . . . ? N1' Co' N2' C36' 14.6(2) . . . . ? N3' Co' N2' C36' 169.6(2) . . . . ? Cl1' Co' N2' C36' 90.8(3) . . . . ? Cl2' Co' N2' C36' -88.6(2) . . . . ? N1' Co' N2' C40' -171.4(2) . . . . ? N3' Co' N2' C40' -16.4(2) . . . . ? Cl1' Co' N2' C40' -95.2(3) . . . . ? Cl2' Co' N2' C40' 85.4(2) . . . . ? N2' Co' N1' C35' -14.9(2) . . . . ? N3' Co' N1' C35' -55.3(3) . . . . ? Cl1' Co' N1' C35' -171.81(19) . . . . ? Cl2' Co' N1' C35' 71.1(2) . . . . ? N2' Co' N1' C19' 167.3(2) . . . . ? N3' Co' N1' C19' 126.9(2) . . . . ? Cl1' Co' N1' C19' 10.4(2) . . . . ? Cl2' Co' N1' C19' -106.65(19) . . . . ? C36 N2 C40 C39 -4.5(4) . . . . ? Co N2 C40 C39 165.3(2) . . . . ? C36 N2 C40 C42 171.4(2) . . . . ? Co N2 C40 C42 -18.8(3) . . . . ? N2 Co N3 C42 -17.1(2) . . . . ? N1 Co N3 C42 -55.0(3) . . . . ? Cl1 Co N3 C42 -174.42(19) . . . . ? Cl2 Co N3 C42 71.6(2) . . . . ? N2 Co N3 C43 169.0(2) . . . . ? N1 Co N3 C43 131.1(2) . . . . ? Cl1 Co N3 C43 11.7(2) . . . . ? Cl2 Co N3 C43 -102.3(2) . . . . ? N2' Co' N3' C42' 18.5(2) . . . . ? N1' Co' N3' C42' 58.9(3) . . . . ? Cl1' Co' N3' C42' 175.1(2) . . . . ? Cl2' Co' N3' C42' -68.0(2) . . . . ? N2' Co' N3' C43' -170.0(2) . . . . ? N1' Co' N3' C43' -129.6(2) . . . . ? Cl1' Co' N3' C43' -13.4(2) . . . . ? Cl2' Co' N3' C43' 103.5(2) . . . . ? C43 N3 C42 C40 -172.9(2) . . . . ? Co N3 C42 C40 12.9(3) . . . . ? C43 N3 C42 C41 2.9(4) . . . . ? Co N3 C42 C41 -171.3(2) . . . . ? N2 C40 C42 N3 3.0(4) . . . . ? C39 C40 C42 N3 178.6(3) . . . . ? N2 C40 C42 C41 -173.2(2) . . . . ? C39 C40 C42 C41 2.4(4) . . . . ? C35' N1' C19' C18' -98.1(3) . . . . ? Co' N1' C19' C18' 79.5(3) . . . . ? C35' N1' C19' C14' 91.4(3) . . . . ? Co' N1' C19' C14' -90.9(3) . . . . ? C15 C14 C19 C18 -4.9(4) . . . . ? C7 C14 C19 C18 174.6(2) . . . . ? C15 C14 C19 N1 179.3(2) . . . . ? C7 C14 C19 N1 -1.2(4) . . . . ? C35 N1 C19 C18 90.2(3) . . . . ? Co N1 C19 C18 -87.2(3) . . . . ? C35 N1 C19 C14 -93.9(3) . . . . ? Co N1 C19 C14 88.6(3) . . . . ? C14 C19 C18 C17 5.1(4) . . . . ? N1 C19 C18 C17 -179.2(2) . . . . ? C14 C19 C18 C21 -173.4(2) . . . . ? N1 C19 C18 C21 2.4(4) . . . . ? C40 N2 C36 C37 4.9(4) . . . . ? Co N2 C36 C37 -164.8(2) . . . . ? C40 N2 C36 C35 -174.1(2) . . . . ? Co N2 C36 C35 16.2(3) . . . . ? C19 C18 C17 C16 -1.5(4) . . . . ? C21 C18 C17 C16 176.9(3) . . . . ? C19 N1 C35 C34 -0.4(4) . . . . ? Co N1 C35 C34 177.2(2) . . . . ? C19 N1 C35 C36 176.3(2) . . . . ? Co N1 C35 C36 -6.0(3) . . . . ? N2 C36 C35 N1 -5.8(4) . . . . ? C37 C36 C35 N1 175.2(3) . . . . ? N2 C36 C35 C34 171.2(2) . . . . ? C37 C36 C35 C34 -7.7(4) . . . . ? N2 C36 C37 C38 -2.0(5) . . . . ? C35 C36 C37 C38 176.8(3) . . . . ? N2 C40 C39 C38 1.3(4) . . . . ? C42 C40 C39 C38 -173.9(3) . . . . ? C18' C19' C14' C15' 5.6(4) . . . . ? N1' C19' C14' C15' 176.0(3) . . . . ? C18' C19' C14' C7' -173.0(3) . . . . ? N1' C19' C14' C7' -2.5(4) . . . . ? C15 C14 C7 C1 29.8(4) . . . . ? C19 C14 C7 C1 -149.6(3) . . . . ? C15 C14 C7 C8 -98.7(3) . . . . ? C19 C14 C7 C8 81.8(3) . . . . ? C40' N2' C36' C37' -1.3(4) . . . . ? Co' N2' C36' C37' 172.3(2) . . . . ? C40' N2' C36' C35' 173.8(2) . . . . ? Co' N2' C36' C35' -12.6(3) . . . . ? C19 C14 C15 C16 1.1(4) . . . . ? C7 C14 C15 C16 -178.4(3) . . . . ? C14 C15 C16 C17 2.3(4) . . . . ? C14 C15 C16 C20 -179.7(3) . . . . ? C18 C17 C16 C15 -2.1(4) . . . . ? C18 C17 C16 C20 179.9(3) . . . . ? C17 C18 C21 C22 99.4(3) . . . . ? C19 C18 C21 C22 -82.2(3) . . . . ? C17 C18 C21 C28 -30.3(4) . . . . ? C19 C18 C21 C28 148.1(2) . . . . ? C29 C28 C21 C22 -14.4(4) . . . . ? C33 C28 C21 C22 166.5(3) . . . . ? C29 C28 C21 C18 114.1(3) . . . . ? C33 C28 C21 C18 -65.0(3) . . . . ? C19' C14' C15' C16' -2.6(4) . . . . ? C7' C14' C15' C16' 175.9(3) . . . . ? C14' C19' C18' C17' -4.1(4) . . . . ? N1' C19' C18' C17' -174.2(3) . . . . ? C14' C19' C18' C21' 176.4(3) . . . . ? N1' C19' C18' C21' 6.3(4) . . . . ? C40 C39 C38 C37 1.4(5) . . . . ? C36 C37 C38 C39 -1.1(5) . . . . ? C36' N2' C40' C39' 1.8(4) . . . . ? Co' N2' C40' C39' -171.9(2) . . . . ? C36' N2' C40' C42' -173.5(2) . . . . ? Co' N2' C40' C42' 12.8(3) . . . . ? C19' N1' C35' C34' 8.0(4) . . . . ? Co' N1' C35' C34' -169.8(2) . . . . ? C19' N1' C35' C36' -169.2(2) . . . . ? Co' N1' C35' C36' 13.0(3) . . . . ? N2' C36' C35' N1' -1.0(3) . . . . ? C37' C36' C35' N1' 173.7(3) . . . . ? N2' C36' C35' C34' -178.5(2) . . . . ? C37' C36' C35' C34' -3.8(4) . . . . ? C29' C28' C21' C22' 15.5(4) . . . . ? C33' C28' C21' C22' -163.3(3) . . . . ? C29' C28' C21' C18' -111.9(3) . . . . ? C33' C28' C21' C18' 69.3(4) . . . . ? C19' C18' C21' C22' 85.0(3) . . . . ? C17' C18' C21' C22' -94.5(3) . . . . ? C19' C18' C21' C28' -146.5(3) . . . . ? C17' C18' C21' C28' 34.1(4) . . . . ? C42' N3' C43' C48' 84.2(4) . . . . ? Co' N3' C43' C48' -86.6(3) . . . . ? C42' N3' C43' C44' -99.9(4) . . . . ? Co' N3' C43' C44' 89.3(3) . . . . ? C42 N3 C43 C44 -77.8(3) . . . . ? Co N3 C43 C44 95.8(3) . . . . ? C42 N3 C43 C48 104.0(3) . . . . ? Co N3 C43 C48 -82.4(3) . . . . ? C14 C7 C1 C6 -107.6(3) . . . . ? C8 C7 C1 C6 19.9(4) . . . . ? C14 C7 C1 C2 71.3(3) . . . . ? C8 C7 C1 C2 -161.2(3) . . . . ? C18 C21 C22 C27 -47.7(4) . . . . ? C28 C21 C22 C27 80.2(3) . . . . ? C18 C21 C22 C23 130.2(3) . . . . ? C28 C21 C22 C23 -102.0(3) . . . . ? C43' N3' C42' C40' 171.0(3) . . . . ? Co' N3' C42' C40' -17.5(3) . . . . ? C43' N3' C42' C41' -6.0(5) . . . . ? Co' N3' C42' C41' 165.6(2) . . . . ? N2' C40' C42' N3' 4.0(4) . . . . ? C39' C40' C42' N3' -170.8(3) . . . . ? N2' C40' C42' C41' -178.9(3) . . . . ? C39' C40' C42' C41' 6.2(5) . . . . ? C28' C21' C22' C27' 95.2(3) . . . . ? C18' C21' C22' C27' -136.6(3) . . . . ? C28' C21' C22' C23' -84.9(4) . . . . ? C18' C21' C22' C23' 43.3(4) . . . . ? C44' C43' C48' C47' -1.3(5) . . . . ? N3' C43' C48' C47' 174.4(3) . . . . ? C44' C43' C48' C52' -179.8(3) . . . . ? N3' C43' C48' C52' -4.1(4) . . . . ? C14 C7 C8 C13 46.6(4) . . . . ? C1 C7 C8 C13 -81.0(4) . . . . ? C14 C7 C8 C9 -133.7(3) . . . . ? C1 C7 C8 C9 98.7(3) . . . . ? C15' C14' C7' C8' -27.5(4) . . . . ? C19' C14' C7' C8' 151.0(3) . . . . ? C15' C14' C7' C1' 102.3(3) . . . . ? C19' C14' C7' C1' -79.2(3) . . . . ? C13' C8' C7' C14' -67.3(4) . . . . ? C9' C8' C7' C14' 113.5(3) . . . . ? C13' C8' C7' C1' 163.9(3) . . . . ? C9' C8' C7' C1' -15.4(4) . . . . ? N2' C40' C39' C38' -0.9(4) . . . . ? C42' C40' C39' C38' 173.7(3) . . . . ? C48 C43 C44 C50 -178(3) . . . . ? N3 C43 C44 C50 3(3) . . . . ? C48 C43 C44 C45 -2.7(4) . . . . ? N3 C43 C44 C45 179.2(2) . . . . ? C48 C43 C44 C50A 175.8(8) . . . . ? N3 C43 C44 C50A -2.4(8) . . . . ? N2' C36' C37' C38' -0.1(4) . . . . ? C35' C36' C37' C38' -174.4(3) . . . . ? C50 C44 C45 C46 175(3) . . . . ? C43 C44 C45 C46 -1.1(4) . . . . ? C50A C44 C45 C46 -179.6(8) . . . . ? C40' C39' C38' C37' -0.4(5) . . . . ? C36' C37' C38' C39' 0.9(5) . . . . ? C44 C45 C46 C47 3.1(5) . . . . ? C44 C45 C46 C49 179.2(3) . . . . ? C14' C15' C16' C17' -1.6(5) . . . . ? C14' C15' C16' C20' -178.7(3) . . . . ? C29 C28 C33 C32 -0.1(5) . . . . ? C21 C28 C33 C32 179.1(3) . . . . ? C15' C16' C17' C18' 3.1(5) . . . . ? C20' C16' C17' C18' -179.9(3) . . . . ? C19' C18' C17' C16' -0.3(5) . . . . ? C21' C18' C17' C16' 179.1(3) . . . . ? C23 C22 C27 C26 0.1(5) . . . . ? C21 C22 C27 C26 177.9(3) . . . . ? C6 C1 C2 C3 0.3(5) . . . . ? C7 C1 C2 C3 -178.6(3) . . . . ? C27' C22' C23' C24' -1.3(5) . . . . ? C21' C22' C23' C24' 178.7(3) . . . . ? C44 C43 C48 C47 4.3(4) . . . . ? N3 C43 C48 C47 -177.4(3) . . . . ? C44 C43 C48 C52 -174.3(3) . . . . ? N3 C43 C48 C52 4.0(4) . . . . ? C53 C52 C48 C47 94.7(4) . . . . ? C53 C52 C48 C43 -86.7(4) . . . . ? C48' C43' C44' C45' 1.7(5) . . . . ? N3' C43' C44' C45' -174.2(3) . . . . ? C48' C43' C44' C50' -179.2(3) . . . . ? N3' C43' C44' C50' 4.9(5) . . . . ? C27 C22 C23 C24 0.9(5) . . . . ? C21 C22 C23 C24 -177.0(3) . . . . ? C14' C7' C1' C2' -42.5(4) . . . . ? C8' C7' C1' C2' 86.6(4) . . . . ? C14' C7' C1' C6' 138.3(3) . . . . ? C8' C7' C1' C6' -92.6(4) . . . . ? C13 C8 C9 C10 -1.2(5) . . . . ? C7 C8 C9 C10 179.0(3) . . . . ? C43' C48' C47' C46' -1.0(5) . . . . ? C52' C48' C47' C46' 177.4(3) . . . . ? C11' C10' C9' C8' 0.3(5) . . . . ? C13' C8' C9' C10' -1.0(5) . . . . ? C7' C8' C9' C10' 178.2(3) . . . . ? C9' C10' C11' C12' 0.9(6) . . . . ? C28 C33 C32 C31 -1.5(5) . . . . ? C43' C44' C45' C46' 0.2(6) . . . . ? C50' C44' C45' C46' -178.9(4) . . . . ? C44' C45' C46' C47' -2.4(6) . . . . ? C44' C45' C46' C49' 176.7(4) . . . . ? C48' C47' C46' C45' 2.7(5) . . . . ? C48' C47' C46' C49' -176.4(3) . . . . ? C23' C22' C27' C26' 0.6(5) . . . . ? C21' C22' C27' C26' -179.5(3) . . . . ? C45 C46 C47 C48 -1.3(5) . . . . ? C49 C46 C47 C48 -177.4(3) . . . . ? C43 C48 C47 C46 -2.3(5) . . . . ? C52 C48 C47 C46 176.4(3) . . . . ? C22 C27 C26 C25 -1.0(6) . . . . ? C33 C28 C29 C30 1.6(5) . . . . ? C21 C28 C29 C30 -177.6(3) . . . . ? C33 C32 C31 C30 1.6(5) . . . . ? C47' C48' C52' C53' -9.2(5) . . . . ? C43' C48' C52' C53' 169.2(3) . . . . ? C9 C8 C13 C12 -0.1(5) . . . . ? C7 C8 C13 C12 179.6(3) . . . . ? C8 C9 C10 C11 2.3(6) . . . . ? C33' C28' C29' C30' -0.4(5) . . . . ? C21' C28' C29' C30' -179.2(3) . . . . ? C2' C1' C6' C5' 0.9(5) . . . . ? C7' C1' C6' C5' -179.9(3) . . . . ? C45' C44' C50' C51' -10.1(7) . . . . ? C43' C44' C50' C51' 170.8(4) . . . . ? C10' C11' C12' C13' -1.4(6) . . . . ? C9' C8' C13' C12' 0.6(5) . . . . ? C7' C8' C13' C12' -178.7(3) . . . . ? C11' C12' C13' C8' 0.6(6) . . . . ? C6' C1' C2' C3' -1.0(5) . . . . ? C7' C1' C2' C3' 179.8(3) . . . . ? C32 C31 C30 C29 -0.2(6) . . . . ? C28 C29 C30 C31 -1.4(6) . . . . ? C22' C27' C26' C25' 1.9(7) . . . . ? C27 C26 C25 C24 1.0(7) . . . . ? C28' C29' C30' C31' 1.3(5) . . . . ? C26 C25 C24 C23 -0.1(7) . . . . ? C22 C23 C24 C25 -0.9(6) . . . . ? C3 C4 C5 C6 1.1(6) . . . . ? C2 C1 C6 C5 -1.6(5) . . . . ? C7 C1 C6 C5 177.3(3) . . . . ? C4 C5 C6 C1 0.9(6) . . . . ? C29' C30' C31' C32' -1.6(6) . . . . ? C29' C28' C33' C32' -0.1(5) . . . . ? C21' C28' C33' C32' 178.8(3) . . . . ? C1 C2 C3 C4 1.6(5) . . . . ? C5 C4 C3 C2 -2.3(6) . . . . ? C8 C13 C12 C11 0.4(6) . . . . ? C22' C23' C24' C25' -0.2(6) . . . . ? C27' C26' C25' C24' -3.4(7) . . . . ? C23' C24' C25' C26' 2.6(7) . . . . ? C9 C10 C11 C12 -1.9(7) . . . . ? C13 C12 C11 C10 0.6(7) . . . . ? C30' C31' C32' C33' 1.1(6) . . . . ? C28' C33' C32' C31' -0.3(6) . . . . ? C5' C4' C3' C2' -0.6(7) . . . . ? C1' C2' C3' C4' 0.9(6) . . . . ? C3' C4' C5' C6' 0.5(7) . . . . ? C1' C6' C5' C4' -0.6(6) . . . . ? C45 C44 C50 C51 56(5) . . . . ? C43 C44 C50 C51 -129(3) . . . . ? C50A C44 C50 C51 -55(31) . . . . ? C50 C44 C50A C51A 73(33) . . . . ? C45 C44 C50A C51A 1.6(16) . . . . ? C43 C44 C50A C51A -176.8(9) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.44 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.388 _refine_diff_density_min -0.480 _refine_diff_density_rms 0.072 #==END