data_global _publ_contact_author ; Prof. Andrew S. Borovik Department of Chemistry -- University of Kansas Malott Hall 1251 Wescoe Hall Dr, Rm 2010 Lawrence, KS 66045-7582 USA ; _publ_contact_author_email aborovik@ku.edu _publ_contact_author_fax 1(785)8645396 _publ_contact_author_phone 1(785)8644067 _publ_requested_journal 'Inorganic Chemistry' loop_ _publ_author_name _publ_author_address 'Zinn, Paul' ; Department of Chemistry -- University of Kansas Malott Hall 1251 Wescoe Hall Dr, Rm 2010 Lawrence, KS 66045-7582 USA ; 'Borovik, Andrew S.' ; Department of Chemistry -- University of Kansas Malott Hall 1251 Wescoe Hall Dr, Rm 2010 Lawrence, KS 66045-7582 USA ; _publ_section_title ; article title here 'Pyrazolate-Bridging Dinucleating Ligands Containing Hydrogen Bond Donors: Synthesis and Structure of Their Cobalt Analogs' <----- ; _publ_section_references ; Bruker (1998) SMART and SAINT, Bruker AXS, Inc., Madison, Wisconsin, USA. Sheldrick, G. M. (2002) SADABS. Version 2.03. University of G\"ottingen, Germany Sheldrick, G. M. (2000) SHELXTL. Version 6.10. Bruker AXS, Inc., Madison, Wisconsin, USA. ; _publ_section_acknowledgements ; The authors wish to thank the National Science Foundation (CHE-0079282) and the University of Kansas for funds to acquire the diffractometer and computers used in this work. ; data_k24a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C55 H113.50 Cl Co2 N14.50 O4.50' _chemical_formula_weight 1203.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 13.6311(6) _cell_length_b 15.3318(7) _cell_length_c 17.3877(8) _cell_angle_alpha 109.9450(10) _cell_angle_beta 98.9220(10) _cell_angle_gamma 94.2240(10) _cell_volume 3343.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8747 _cell_measurement_theta_min 2.224 _cell_measurement_theta_max 29.92 _exptl_crystal_description Rhombus _exptl_crystal_colour Purple/wine _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.195 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1304 _exptl_absorpt_coefficient_mu 0.588 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8573 _exptl_absorpt_correction_T_max 0.9118 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.00 _diffrn_reflns_number 39968 _diffrn_reflns_av_R_equivalents 0.0288 _diffrn_reflns_av_sigmaI/netI 0.0413 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.43 _diffrn_reflns_theta_max 30.03 _reflns_number_total 19262 _reflns_number_gt 15074 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections except 1 which was flagged by the user for being in the beamstop. 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^)+(0.0663P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19262 _refine_ls_number_parameters 755 _refine_ls_number_restraints 49 _refine_ls_R_factor_all 0.0490 _refine_ls_R_factor_gt 0.0380 _refine_ls_wR_factor_ref 0.1056 _refine_ls_wR_factor_gt 0.1019 _refine_ls_goodness_of_fit_ref 0.977 _refine_ls_restrained_S_all 1.008 _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 Co1 Co -0.249463(12) 0.093056(12) 0.257829(10) 0.01574(4) Uani 1 1 d . . . Co2 Co -0.301797(13) 0.241017(12) 0.101235(11) 0.01742(4) Uani 1 1 d . . . Cl Cl -0.24374(2) 0.26393(2) 0.260875(19) 0.01855(6) Uani 1 1 d . . . O1 O -0.42273(7) 0.11508(7) 0.44270(6) 0.0232(2) Uani 1 1 d . . . O2 O 0.05397(7) 0.10491(7) 0.36580(7) 0.0319(3) Uani 1 1 d . . . O3 O -0.56098(8) 0.37616(9) 0.11763(8) 0.0374(3) Uani 1 1 d . . . O4 O -0.07066(7) 0.42406(6) 0.08313(6) 0.0216(2) Uani 1 1 d . . . N1 N -0.27542(8) -0.06178(8) 0.21526(7) 0.0191(2) Uani 1 1 d . . . N2 N -0.34168(9) 0.17665(8) -0.03547(7) 0.0233(2) Uani 1 1 d . . . N3 N -0.35472(8) 0.08091(8) 0.32388(7) 0.0195(2) Uani 1 1 d . . . N4 N -0.11312(9) 0.07109(8) 0.30156(8) 0.0233(2) Uani 1 1 d . . . N5 N -0.42534(9) 0.29932(9) 0.08441(7) 0.0241(2) Uani 1 1 d . . . N6 N -0.18004(8) 0.29652(8) 0.07334(7) 0.0194(2) Uani 1 1 d . . . N7 N -0.33753(10) 0.23282(9) 0.41927(8) 0.0251(3) Uani 1 1 d . . . H7N H -0.3059(13) 0.2470(12) 0.3887(11) 0.028(5) Uiso 1 1 d . . . N8 N -0.03685(9) 0.22399(9) 0.36995(9) 0.0288(3) Uani 1 1 d . . . H8N H -0.0793(13) 0.2418(11) 0.3475(10) 0.024(4) Uiso 1 1 d . . . N9 N -0.43373(10) 0.38227(10) 0.22124(8) 0.0332(3) Uani 1 1 d . . . H9N H -0.3884(13) 0.3567(12) 0.2359(11) 0.031(5) Uiso 1 1 d . . . N10 N -0.12348(11) 0.41877(9) 0.19896(8) 0.0292(3) Uani 1 1 d . . . H10N H -0.1494(14) 0.3884(13) 0.2186(11) 0.034(5) Uiso 1 1 d . . . N11 N -0.29200(8) 0.05435(8) 0.13288(7) 0.0183(2) Uani 1 1 d . . . N12 N -0.32287(8) 0.10342(8) 0.08355(7) 0.0197(2) Uani 1 1 d . . . C1 C -0.37810(10) -0.08122(9) 0.22592(9) 0.0219(3) Uani 1 1 d . . . H1A H -0.3910 -0.1468 0.2230 0.026 Uiso 1 1 calc R . . H1B H -0.4256 -0.0739 0.1800 0.026 Uiso 1 1 calc R . . C2 C -0.39566(11) -0.01573(10) 0.30871(9) 0.0234(3) Uani 1 1 d . . . H2A H -0.4685 -0.0195 0.3086 0.028 Uiso 1 1 calc R . . H2B H -0.3633 -0.0353 0.3541 0.028 Uiso 1 1 calc R . . C3 C -0.37445(10) 0.14021(10) 0.39602(8) 0.0195(3) Uani 1 1 d . . . C4 C -0.33305(11) 0.29800(10) 0.50343(9) 0.0253(3) Uani 1 1 d . . . H4 H -0.3192 0.2632 0.5424 0.030 Uiso 1 1 calc R . . C5 C -0.19903(11) -0.08559(10) 0.27108(9) 0.0253(3) Uani 1 1 d . . . H5A H -0.1930 -0.1531 0.2473 0.030 Uiso 1 1 calc R . . H5B H -0.2190 -0.0729 0.3258 0.030 Uiso 1 1 calc R . . C6 C -0.09855(11) -0.02760(10) 0.28240(11) 0.0296(3) Uani 1 1 d . . . H6A H -0.0503 -0.0338 0.3285 0.036 Uiso 1 1 calc R . . H6B H -0.0710 -0.0504 0.2308 0.036 Uiso 1 1 calc R . . C7 C -0.02824(10) 0.12992(10) 0.34473(9) 0.0240(3) Uani 1 1 d . . . C8 C 0.05112(11) 0.29360(10) 0.40812(10) 0.0281(3) Uani 1 1 d . . . H8 H 0.0928 0.2752 0.4512 0.034 Uiso 1 1 calc R . . C9 C -0.26829(11) -0.10213(9) 0.12672(8) 0.0227(3) Uani 1 1 d . . . H9A H -0.3095 -0.1644 0.1002 0.027 Uiso 1 1 calc R . . H9B H -0.1979 -0.1098 0.1215 0.027 Uiso 1 1 calc R . . C10 C -0.30540(10) -0.03700(9) 0.08478(8) 0.0215(3) Uani 1 1 d . . . C11 C -0.34655(11) -0.04894(10) 0.00280(9) 0.0250(3) Uani 1 1 d . . . H11 H -0.3639 -0.1057 -0.0440 0.030 Uiso 1 1 calc R . . C12 C -0.35634(11) 0.04167(10) 0.00531(8) 0.0239(3) Uani 1 1 d . . . C13 C -0.39759(12) 0.08226(10) -0.05798(9) 0.0270(3) Uani 1 1 d . . . H13A H -0.3899 0.0418 -0.1142 0.032 Uiso 1 1 calc R . . H13B H -0.4698 0.0865 -0.0585 0.032 Uiso 1 1 calc R . . C14 C -0.40039(11) 0.24250(11) -0.05957(9) 0.0277(3) Uani 1 1 d . . . H14A H -0.4366 0.2122 -0.1180 0.033 Uiso 1 1 calc R . . H14B H -0.3550 0.2978 -0.0559 0.033 Uiso 1 1 calc R . . C15 C -0.47526(11) 0.27345(12) -0.00248(10) 0.0304(3) Uani 1 1 d . . . H15A H -0.5041 0.3277 -0.0108 0.036 Uiso 1 1 calc R . . H15B H -0.5307 0.2218 -0.0164 0.036 Uiso 1 1 calc R . . C16 C -0.47820(11) 0.35149(11) 0.13834(10) 0.0276(3) Uani 1 1 d . . . C17 C -0.48389(12) 0.43462(12) 0.28668(11) 0.0335(3) Uani 1 1 d . . . H17 H -0.5168 0.4828 0.2691 0.040 Uiso 1 1 calc R . . C18 C -0.24447(11) 0.17150(10) -0.06127(9) 0.0256(3) Uani 1 1 d . . . H18A H -0.2543 0.1585 -0.1220 0.031 Uiso 1 1 calc R . . H18B H -0.2141 0.1192 -0.0503 0.031 Uiso 1 1 calc R . . C19 C -0.17391(11) 0.26212(10) -0.01499(8) 0.0235(3) Uani 1 1 d . . . H19A H -0.1043 0.2513 -0.0210 0.028 Uiso 1 1 calc R . . H19B H -0.1920 0.3097 -0.0394 0.028 Uiso 1 1 calc R . . C20 C -0.12220(10) 0.38036(9) 0.11547(8) 0.0190(3) Uani 1 1 d . . . C21 C -0.07806(11) 0.51332(10) 0.24980(9) 0.0241(3) Uani 1 1 d . . . H21 H -0.0800 0.5511 0.2129 0.029 Uiso 1 1 calc R . . C22 C -0.24643(13) 0.37520(12) 0.52507(11) 0.0376(4) Uani 1 1 d . . . H22A H -0.1837 0.3480 0.5213 0.056 Uiso 1 1 calc R . . H22B H -0.2429 0.4192 0.5820 0.056 Uiso 1 1 calc R . . H22C H -0.2566 0.4085 0.4859 0.056 Uiso 1 1 calc R . . C23 C -0.43122(12) 0.33703(11) 0.51489(10) 0.0329(3) Uani 1 1 d . . . H23A H -0.4858 0.2852 0.4989 0.049 Uiso 1 1 calc R . . H23B H -0.4446 0.3746 0.4797 0.049 Uiso 1 1 calc R . . H23C H -0.4266 0.3764 0.5735 0.049 Uiso 1 1 calc R . . C24 C 0.11470(17) 0.29964(14) 0.34529(15) 0.0543(5) Uani 1 1 d . . . H24A H 0.1337 0.2379 0.3175 0.081 Uiso 1 1 calc R . . H24B H 0.1753 0.3446 0.3741 0.081 Uiso 1 1 calc R . . H24C H 0.0762 0.3203 0.3037 0.081 Uiso 1 1 calc R . . C25 C 0.01775(13) 0.38712(11) 0.45182(10) 0.0325(3) Uani 1 1 d . . . H25A H -0.0156 0.3828 0.4967 0.049 Uiso 1 1 calc R . . H25B H -0.0290 0.4034 0.4117 0.049 Uiso 1 1 calc R . . H25C H 0.0763 0.4356 0.4753 0.049 Uiso 1 1 calc R . . C26 C -0.56321(16) 0.37310(17) 0.30363(14) 0.0593(6) Uani 1 1 d . . . H26A H -0.6143 0.3428 0.2529 0.089 Uiso 1 1 calc R . . H26B H -0.5945 0.4115 0.3483 0.089 Uiso 1 1 calc R . . H26C H -0.5322 0.3252 0.3206 0.089 Uiso 1 1 calc R . . C27 C -0.40443(13) 0.48481(12) 0.36474(11) 0.0387(4) Uani 1 1 d . . . H27A H -0.3580 0.5293 0.3540 0.058 Uiso 1 1 calc R . . H27B H -0.3673 0.4388 0.3799 0.058 Uiso 1 1 calc R . . H27C H -0.4368 0.5186 0.4106 0.058 Uiso 1 1 calc R . . C28 C -0.13946(14) 0.55543(13) 0.31543(11) 0.0420(4) Uani 1 1 d . . . H28A H -0.2080 0.5556 0.2882 0.063 Uiso 1 1 calc R . . H28B H -0.1091 0.6198 0.3494 0.063 Uiso 1 1 calc R . . H28C H -0.1411 0.5181 0.3512 0.063 Uiso 1 1 calc R . . C29 C 0.03085(12) 0.51865(11) 0.28928(10) 0.0325(3) Uani 1 1 d . . . H29A H 0.0683 0.4889 0.2458 0.049 Uiso 1 1 calc R . . H29B H 0.0346 0.4861 0.3291 0.049 Uiso 1 1 calc R . . H29C H 0.0599 0.5844 0.3184 0.049 Uiso 1 1 calc R . . N1C N 0.18494(8) 0.39254(8) 0.00741(7) 0.0219(2) Uani 1 1 d . . . C11C C 0.08553(10) 0.37195(9) -0.05343(8) 0.0209(3) Uani 1 1 d . . . H111 H 0.0304 0.3692 -0.0230 0.025 Uiso 1 1 calc R . . H112 H 0.0792 0.4247 -0.0737 0.025 Uiso 1 1 calc R . . C12C C 0.07229(12) 0.28175(12) -0.12819(10) 0.0351(4) Uani 1 1 d . . . H121 H 0.0755 0.2280 -0.1090 0.042 Uiso 1 1 calc R . . H122 H 0.1274 0.2831 -0.1589 0.042 Uiso 1 1 calc R . . C13C C -0.02782(12) 0.26902(12) -0.18621(10) 0.0349(4) Uani 1 1 d . . . H131 H -0.0365 0.2087 -0.2324 0.052 Uiso 1 1 calc R . . H132 H -0.0291 0.3198 -0.2084 0.052 Uiso 1 1 calc R . . H133 H -0.0823 0.2703 -0.1552 0.052 Uiso 1 1 calc R . . C21C C 0.27461(11) 0.39527(10) -0.03445(10) 0.0267(3) Uani 1 1 d . . . H211 H 0.3363 0.4087 0.0084 0.032 Uiso 1 1 calc R . . H212 H 0.2741 0.3321 -0.0759 0.032 Uiso 1 1 calc R . . C22C C 0.28112(12) 0.46523(12) -0.07791(12) 0.0360(4) Uani 1 1 d . . . H221 H 0.2939 0.5298 -0.0363 0.043 Uiso 1 1 calc R . . H222 H 0.2170 0.4584 -0.1164 0.043 Uiso 1 1 calc R . . C23C C 0.36645(14) 0.44745(14) -0.12659(13) 0.0462(5) Uani 1 1 d . . . H231 H 0.3694 0.4907 -0.1569 0.069 Uiso 1 1 calc R . . H232 H 0.3545 0.3828 -0.1663 0.069 Uiso 1 1 calc R . . H233 H 0.4301 0.4574 -0.0878 0.069 Uiso 1 1 calc R . . C31C C 0.18178(11) 0.48558(10) 0.07482(9) 0.0269(3) Uani 1 1 d . . . H311 H 0.1197 0.4813 0.0970 0.032 Uiso 1 1 calc R . . H312 H 0.1781 0.5342 0.0493 0.032 Uiso 1 1 calc R . . C32C C 0.27080(14) 0.51691(13) 0.14724(12) 0.0494(5) Uani 1 1 d . . . H321 H 0.2752 0.4693 0.1739 0.059 Uiso 1 1 calc R . . H322 H 0.3335 0.5232 0.1264 0.059 Uiso 1 1 calc R . . C33C C 0.25898(15) 0.60889(13) 0.20993(12) 0.0448(5) Uani 1 1 d . . . H331 H 0.3134 0.6259 0.2586 0.067 Uiso 1 1 calc R . . H332 H 0.1944 0.6037 0.2273 0.067 Uiso 1 1 calc R . . H333 H 0.2614 0.6572 0.1849 0.067 Uiso 1 1 calc R . . C41C C 0.19887(11) 0.31610(10) 0.04388(9) 0.0254(3) Uani 1 1 d . . . H411 H 0.1993 0.2568 -0.0025 0.030 Uiso 1 1 calc R . . H412 H 0.2658 0.3318 0.0806 0.030 Uiso 1 1 calc R . . C42C C 0.12238(13) 0.29869(12) 0.09299(10) 0.0343(4) Uani 1 1 d . . . H421 H 0.0555 0.2762 0.0563 0.041 Uiso 1 1 calc R . . H422 H 0.1181 0.3574 0.1387 0.041 Uiso 1 1 calc R . . C43C C 0.15513(16) 0.22531(15) 0.12841(13) 0.0501(5) Uani 1 1 d . . . H431 H 0.1100 0.2170 0.1648 0.075 Uiso 1 1 calc R . . H432 H 0.2237 0.2458 0.1606 0.075 Uiso 1 1 calc R . . H433 H 0.1528 0.1657 0.0827 0.075 Uiso 1 1 calc R . . N2C N 0.28812(8) 0.00860(8) 0.40320(7) 0.0198(2) Uani 1 1 d . . . C51C C 0.32426(10) 0.09208(10) 0.48283(9) 0.0230(3) Uani 1 1 d . . . H511 H 0.3899 0.1217 0.4798 0.028 Uiso 1 1 calc R . . H512 H 0.3356 0.0691 0.5298 0.028 Uiso 1 1 calc R . . C52C C 0.25545(13) 0.16658(12) 0.50260(11) 0.0405(4) Uani 1 1 d . . . H521 H 0.1883 0.1379 0.5035 0.049 Uiso 1 1 calc R . . H522 H 0.2479 0.1946 0.4588 0.049 Uiso 1 1 calc R . . C53C C 0.29815(13) 0.24215(12) 0.58657(11) 0.0370(4) Uani 1 1 d . . . H531 H 0.2543 0.2910 0.5980 0.056 Uiso 1 1 calc R . . H532 H 0.3651 0.2695 0.5859 0.056 Uiso 1 1 calc R . . H533 H 0.3027 0.2147 0.6301 0.056 Uiso 1 1 calc R . . C61C C 0.26773(11) 0.03882(10) 0.32806(9) 0.0249(3) Uani 1 1 d . . . H611 H 0.2430 -0.0178 0.2778 0.030 Uiso 1 1 calc R . . H612 H 0.2132 0.0784 0.3351 0.030 Uiso 1 1 calc R . . C62C C 0.35615(13) 0.09234(13) 0.31259(11) 0.0380(4) Uani 1 1 d . . . H621 H 0.4096 0.0521 0.3005 0.046 Uiso 1 1 calc R . . H622 H 0.3838 0.1482 0.3629 0.046 Uiso 1 1 calc R . . C63C C 0.32161(15) 0.12216(13) 0.23907(11) 0.0404(4) Uani 1 1 d . . . H631 H 0.3798 0.1500 0.2246 0.061 Uiso 1 1 calc R . . H632 H 0.2752 0.1684 0.2540 0.061 Uiso 1 1 calc R . . H633 H 0.2875 0.0674 0.1912 0.061 Uiso 1 1 calc R . . C71C C 0.37178(10) -0.05229(9) 0.39837(8) 0.0197(3) Uani 1 1 d . . . H711 H 0.4349 -0.0137 0.4017 0.024 Uiso 1 1 calc R . . H712 H 0.3802 -0.0707 0.4480 0.024 Uiso 1 1 calc R . . C72C C 0.35804(11) -0.14037(10) 0.32158(9) 0.0277(3) Uani 1 1 d . . . H721 H 0.3580 -0.1237 0.2714 0.033 Uiso 1 1 calc R . . H722 H 0.2932 -0.1785 0.3146 0.033 Uiso 1 1 calc R . . C73C C 0.44409(11) -0.19613(10) 0.33228(10) 0.0285(3) Uani 1 1 d . . . H731 H 0.4394 -0.2506 0.2811 0.043 Uiso 1 1 calc R . . H732 H 0.4400 -0.2173 0.3790 0.043 Uiso 1 1 calc R . . H733 H 0.5082 -0.1563 0.3436 0.043 Uiso 1 1 calc R . . C81C C 0.18879(10) -0.04360(10) 0.40369(9) 0.0221(3) Uani 1 1 d . . . H811 H 0.1369 -0.0016 0.4046 0.026 Uiso 1 1 calc R . . H812 H 0.1697 -0.0980 0.3508 0.026 Uiso 1 1 calc R . . C82C C 0.18694(11) -0.07863(12) 0.47525(10) 0.0312(3) Uani 1 1 d . . . H821 H 0.1949 -0.0248 0.5283 0.037 Uiso 1 1 calc R . . H822 H 0.2432 -0.1151 0.4796 0.037 Uiso 1 1 calc R . . C83C C 0.08789(13) -0.14008(14) 0.46014(12) 0.0442(4) Uani 1 1 d . . . H831 H 0.0871 -0.1634 0.5060 0.066 Uiso 1 1 calc R . . H832 H 0.0802 -0.1931 0.4075 0.066 Uiso 1 1 calc R . . H833 H 0.0325 -0.1033 0.4572 0.066 Uiso 1 1 calc R . . O1S O -0.0724(3) 0.0479(3) 0.0756(3) 0.1026(15) Uani 0.50 1 d PDU . . N1S N 0.0072(2) -0.0286(2) -0.0388(2) 0.0552(8) Uani 0.50 1 d PDU . . C1S C -0.0178(2) -0.0200(2) 0.0315(2) 0.0549(10) Uani 0.50 1 d PDU . . C2S C 0.0141(4) -0.0866(3) 0.0617(3) 0.0519(11) Uani 0.50 1 d PDU . . H2S1 H 0.0563 -0.1237 0.0260 0.078 Uiso 0.50 1 calc PR . . H2S2 H -0.0441 -0.1277 0.0624 0.078 Uiso 0.50 1 calc PR . . H2S3 H 0.0529 -0.0560 0.1185 0.078 Uiso 0.50 1 calc PR . . C3S C -0.0225(3) 0.0383(4) -0.0773(4) 0.0764(15) Uani 0.50 1 d PDU . . H3S1 H -0.0934 0.0446 -0.0765 0.115 Uiso 0.50 1 calc PR . . H3S2 H -0.0125 0.0161 -0.1351 0.115 Uiso 0.50 1 calc PR . . H3S3 H 0.0184 0.0992 -0.0463 0.115 Uiso 0.50 1 calc PR . . C4S C 0.0666(3) -0.1004(3) -0.0846(3) 0.0642(13) Uani 0.50 1 d PDU . . 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 0.01421(8) 0.01682(8) 0.01555(8) 0.00536(6) 0.00117(6) 0.00376(6) Co2 0.01511(8) 0.01978(9) 0.01727(8) 0.00781(7) 0.00091(6) 0.00053(7) Cl 0.01891(14) 0.01832(14) 0.01873(14) 0.00714(11) 0.00264(11) 0.00405(11) O1 0.0231(5) 0.0300(5) 0.0205(5) 0.0128(4) 0.0065(4) 0.0050(4) O2 0.0181(5) 0.0259(5) 0.0483(7) 0.0134(5) -0.0055(4) 0.0058(4) O3 0.0204(5) 0.0582(7) 0.0454(7) 0.0309(6) 0.0068(5) 0.0162(5) O4 0.0193(4) 0.0212(5) 0.0271(5) 0.0112(4) 0.0064(4) 0.0025(4) N1 0.0199(5) 0.0180(5) 0.0177(5) 0.0057(4) 0.0002(4) 0.0029(4) N2 0.0244(6) 0.0252(6) 0.0192(5) 0.0099(5) -0.0002(4) -0.0037(5) N3 0.0206(5) 0.0197(5) 0.0190(5) 0.0080(4) 0.0038(4) 0.0030(4) N4 0.0185(5) 0.0173(5) 0.0296(6) 0.0050(5) -0.0024(5) 0.0057(4) N5 0.0183(5) 0.0324(6) 0.0244(6) 0.0153(5) 0.0000(4) 0.0038(5) N6 0.0194(5) 0.0213(5) 0.0173(5) 0.0073(4) 0.0031(4) 0.0005(4) N7 0.0321(7) 0.0238(6) 0.0214(6) 0.0070(5) 0.0131(5) 0.0041(5) N8 0.0198(6) 0.0196(6) 0.0399(7) 0.0079(5) -0.0088(5) 0.0037(5) N9 0.0293(7) 0.0484(8) 0.0305(7) 0.0194(6) 0.0091(5) 0.0246(6) N10 0.0380(7) 0.0245(6) 0.0209(6) 0.0058(5) 0.0061(5) -0.0099(5) N11 0.0197(5) 0.0175(5) 0.0176(5) 0.0064(4) 0.0034(4) 0.0019(4) N12 0.0214(5) 0.0218(5) 0.0150(5) 0.0072(4) 0.0009(4) -0.0006(4) C1 0.0217(6) 0.0205(6) 0.0220(6) 0.0084(5) 0.0001(5) -0.0007(5) C2 0.0258(7) 0.0236(7) 0.0220(6) 0.0098(5) 0.0050(5) 0.0006(5) C3 0.0164(6) 0.0257(6) 0.0183(6) 0.0103(5) 0.0016(5) 0.0060(5) C4 0.0293(7) 0.0261(7) 0.0200(6) 0.0062(5) 0.0057(5) 0.0083(6) C5 0.0284(7) 0.0178(6) 0.0268(7) 0.0075(5) -0.0039(6) 0.0064(5) C6 0.0223(7) 0.0200(7) 0.0405(9) 0.0067(6) -0.0041(6) 0.0073(5) C7 0.0189(6) 0.0227(6) 0.0288(7) 0.0086(6) 0.0001(5) 0.0050(5) C8 0.0222(7) 0.0225(7) 0.0355(8) 0.0082(6) -0.0006(6) 0.0005(6) C9 0.0258(7) 0.0175(6) 0.0213(6) 0.0031(5) 0.0031(5) 0.0032(5) C10 0.0232(6) 0.0198(6) 0.0201(6) 0.0052(5) 0.0054(5) 0.0006(5) C11 0.0302(7) 0.0220(7) 0.0168(6) 0.0015(5) 0.0033(5) -0.0046(6) C12 0.0255(7) 0.0253(7) 0.0181(6) 0.0074(5) 0.0008(5) -0.0046(6) C13 0.0316(8) 0.0270(7) 0.0173(6) 0.0075(5) -0.0034(5) -0.0076(6) C14 0.0283(7) 0.0326(8) 0.0210(7) 0.0138(6) -0.0049(6) -0.0035(6) C15 0.0229(7) 0.0397(8) 0.0306(8) 0.0200(7) -0.0043(6) 0.0008(6) C16 0.0198(6) 0.0363(8) 0.0348(8) 0.0225(7) 0.0044(6) 0.0073(6) C17 0.0292(8) 0.0406(9) 0.0388(9) 0.0180(7) 0.0154(7) 0.0170(7) C18 0.0319(8) 0.0264(7) 0.0168(6) 0.0065(5) 0.0047(5) -0.0006(6) C19 0.0253(7) 0.0246(7) 0.0202(6) 0.0078(5) 0.0051(5) -0.0001(5) C20 0.0157(6) 0.0207(6) 0.0225(6) 0.0098(5) 0.0031(5) 0.0050(5) C21 0.0268(7) 0.0195(6) 0.0229(7) 0.0055(5) 0.0018(5) 0.0004(5) C22 0.0358(9) 0.0366(9) 0.0326(9) 0.0051(7) 0.0022(7) 0.0008(7) C23 0.0364(8) 0.0339(8) 0.0335(8) 0.0127(7) 0.0153(7) 0.0153(7) C24 0.0615(13) 0.0354(10) 0.0773(14) 0.0202(10) 0.0428(11) 0.0138(9) C25 0.0341(8) 0.0252(7) 0.0324(8) 0.0045(6) 0.0042(7) 0.0015(6) C26 0.0490(12) 0.0770(15) 0.0477(12) 0.0187(11) 0.0157(9) -0.0146(11) C27 0.0404(9) 0.0376(9) 0.0388(9) 0.0100(7) 0.0155(7) 0.0116(7) C28 0.0384(9) 0.0422(10) 0.0364(9) 0.0014(8) 0.0079(7) 0.0100(8) C29 0.0275(8) 0.0327(8) 0.0339(8) 0.0106(7) 0.0014(6) -0.0013(6) N1C 0.0184(5) 0.0222(5) 0.0247(6) 0.0079(5) 0.0028(4) 0.0065(4) C11C 0.0169(6) 0.0230(6) 0.0236(6) 0.0098(5) 0.0016(5) 0.0048(5) C12C 0.0301(8) 0.0335(8) 0.0317(8) 0.0019(7) -0.0023(6) 0.0077(7) C13C 0.0310(8) 0.0419(9) 0.0270(8) 0.0114(7) -0.0026(6) -0.0025(7) C21C 0.0195(6) 0.0279(7) 0.0356(8) 0.0139(6) 0.0058(6) 0.0070(6) C22C 0.0265(8) 0.0358(8) 0.0546(10) 0.0259(8) 0.0096(7) 0.0076(7) C23C 0.0364(9) 0.0558(11) 0.0655(12) 0.0391(10) 0.0226(9) 0.0115(8) C31C 0.0224(7) 0.0217(7) 0.0317(8) 0.0049(6) 0.0004(6) 0.0061(5) C32C 0.0361(9) 0.0403(10) 0.0472(11) -0.0071(8) -0.0140(8) 0.0111(8) C33C 0.0428(10) 0.0340(9) 0.0435(10) 0.0009(8) 0.0011(8) -0.0034(8) C41C 0.0251(7) 0.0259(7) 0.0262(7) 0.0106(6) 0.0013(5) 0.0120(6) C42C 0.0398(9) 0.0413(9) 0.0323(8) 0.0216(7) 0.0118(7) 0.0190(7) C43C 0.0512(11) 0.0616(12) 0.0591(12) 0.0449(10) 0.0133(9) 0.0200(10) N2C 0.0181(5) 0.0228(5) 0.0189(5) 0.0089(4) -0.0001(4) 0.0053(4) C51C 0.0211(6) 0.0223(6) 0.0214(6) 0.0048(5) -0.0023(5) 0.0051(5) C52C 0.0332(8) 0.0332(9) 0.0400(9) -0.0025(7) -0.0063(7) 0.0155(7) C53C 0.0325(8) 0.0288(8) 0.0383(9) -0.0018(7) 0.0029(7) 0.0095(7) C61C 0.0274(7) 0.0281(7) 0.0223(7) 0.0137(6) 0.0000(5) 0.0093(6) C62C 0.0360(9) 0.0475(9) 0.0408(9) 0.0319(8) 0.0008(7) 0.0052(7) C63C 0.0508(10) 0.0464(10) 0.0371(9) 0.0273(8) 0.0126(8) 0.0190(8) C71C 0.0181(6) 0.0221(6) 0.0212(6) 0.0103(5) 0.0025(5) 0.0068(5) C72C 0.0256(7) 0.0248(7) 0.0286(7) 0.0051(6) 0.0018(6) 0.0070(6) C73C 0.0259(7) 0.0241(7) 0.0381(8) 0.0127(6) 0.0088(6) 0.0074(6) C81C 0.0174(6) 0.0247(7) 0.0226(6) 0.0081(5) 0.0002(5) 0.0027(5) C82C 0.0231(7) 0.0467(9) 0.0266(7) 0.0181(7) 0.0029(6) 0.0019(7) C83C 0.0337(9) 0.0590(12) 0.0419(10) 0.0253(9) 0.0034(7) -0.0087(8) O1S 0.092(3) 0.078(3) 0.152(4) 0.040(3) 0.064(3) 0.019(2) N1S 0.0349(16) 0.0525(19) 0.104(2) 0.0538(18) 0.0262(16) 0.0102(16) C1S 0.041(2) 0.061(2) 0.079(2) 0.041(2) 0.0217(18) 0.014(2) C2S 0.083(3) 0.047(2) 0.047(2) 0.0301(19) 0.029(2) 0.039(2) C3S 0.068(3) 0.095(3) 0.127(4) 0.090(3) 0.062(3) 0.050(3) C4S 0.063(3) 0.081(3) 0.068(3) 0.038(3) 0.026(2) 0.040(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 N4 1.9935(11) . ? Co1 N3 2.0075(11) . ? Co1 N11 2.0217(11) . ? Co1 N1 2.2147(11) . ? Co1 Cl 2.5974(4) . ? Co2 N5 1.9920(12) . ? Co2 N6 2.0092(11) . ? Co2 N12 2.0170(11) . ? Co2 N2 2.1998(12) . ? Co2 Cl 2.6584(4) . ? O1 C3 1.2579(16) . ? O2 C7 1.2525(16) . ? O3 C16 1.2553(17) . ? O4 C20 1.2526(16) . ? N1 C1 1.4626(17) . ? N1 C5 1.4641(17) . ? N1 C9 1.4723(17) . ? N2 C18 1.4625(19) . ? N2 C14 1.4626(19) . ? N2 C13 1.4788(17) . ? N3 C3 1.3545(17) . ? N3 C2 1.4636(17) . ? N4 C7 1.3531(17) . ? N4 C6 1.4700(18) . ? N5 C16 1.3494(19) . ? N5 C15 1.4614(18) . ? N6 C20 1.3564(17) . ? N6 C19 1.4622(17) . ? N7 C3 1.3685(18) . ? N7 C4 1.4523(18) . ? N7 H7N 0.808(18) . ? N8 C7 1.3767(18) . ? N8 C8 1.4487(18) . ? N8 H8N 0.767(17) . ? N9 C16 1.375(2) . ? N9 C17 1.451(2) . ? N9 H9N 0.810(18) . ? N10 C20 1.3713(18) . ? N10 C21 1.4457(18) . ? N10 H10N 0.762(18) . ? N11 C10 1.3455(17) . ? N11 N12 1.3615(15) . ? N12 C12 1.3492(17) . ? C1 C2 1.5145(19) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C4 C22 1.513(2) . ? C4 C23 1.519(2) . ? C4 H4 1.0000 . ? C5 C6 1.524(2) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C8 C25 1.517(2) . ? C8 C24 1.518(2) . ? C8 H8 1.0000 . ? C9 C10 1.4971(19) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.3925(19) . ? C11 C12 1.392(2) . ? C11 H11 0.9500 . ? C12 C13 1.497(2) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.522(2) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C17 C26 1.511(3) . ? C17 C27 1.522(2) . ? C17 H17 1.0000 . ? C18 C19 1.5177(19) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C21 C28 1.514(2) . ? C21 C29 1.520(2) . ? C21 H21 1.0000 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? N1C C31C 1.5148(18) . ? N1C C41C 1.5212(18) . ? N1C C21C 1.5215(18) . ? N1C C11C 1.5229(17) . ? C11C C12C 1.516(2) . ? C11C H111 0.9900 . ? C11C H112 0.9900 . ? C12C C13C 1.522(2) . ? C12C H121 0.9900 . ? C12C H122 0.9900 . ? C13C H131 0.9800 . ? C13C H132 0.9800 . ? C13C H133 0.9800 . ? C21C C22C 1.513(2) . ? C21C H211 0.9900 . ? C21C H212 0.9900 . ? C22C C23C 1.529(2) . ? C22C H221 0.9900 . ? C22C H222 0.9900 . ? C23C H231 0.9800 . ? C23C H232 0.9800 . ? C23C H233 0.9800 . ? C31C C32C 1.522(2) . ? C31C H311 0.9900 . ? C31C H312 0.9900 . ? C32C C33C 1.497(2) . ? C32C H321 0.9900 . ? C32C H322 0.9900 . ? C33C H331 0.9800 . ? C33C H332 0.9800 . ? C33C H333 0.9800 . ? C41C C42C 1.510(2) . ? C41C H411 0.9900 . ? C41C H412 0.9900 . ? C42C C43C 1.518(2) . ? C42C H421 0.9900 . ? C42C H422 0.9900 . ? C43C H431 0.9800 . ? C43C H432 0.9800 . ? C43C H433 0.9800 . ? N2C C51C 1.5113(17) . ? N2C C71C 1.5206(17) . ? N2C C61C 1.5226(17) . ? N2C C81C 1.5240(17) . ? C51C C52C 1.514(2) . ? C51C H511 0.9900 . ? C51C H512 0.9900 . ? C52C C53C 1.515(2) . ? C52C H521 0.9900 . ? C52C H522 0.9900 . ? C53C H531 0.9800 . ? C53C H532 0.9800 . ? C53C H533 0.9800 . ? C61C C62C 1.518(2) . ? C61C H611 0.9900 . ? C61C H612 0.9900 . ? C62C C63C 1.520(2) . ? C62C H621 0.9900 . ? C62C H622 0.9900 . ? C63C H631 0.9800 . ? C63C H632 0.9800 . ? C63C H633 0.9800 . ? C71C C72C 1.5154(19) . ? C71C H711 0.9900 . ? C71C H712 0.9900 . ? C72C C73C 1.526(2) . ? C72C H721 0.9900 . ? C72C H722 0.9900 . ? C73C H731 0.9800 . ? C73C H732 0.9800 . ? C73C H733 0.9800 . ? C81C C82C 1.517(2) . ? C81C H811 0.9900 . ? C81C H812 0.9900 . ? C82C C83C 1.521(2) . ? C82C H821 0.9900 . ? C82C H822 0.9900 . ? C83C H831 0.9800 . ? C83C H832 0.9800 . ? C83C H833 0.9800 . ? O1S C1S 1.405(4) . ? N1S C1S 1.286(4) . ? N1S C3S 1.452(4) . ? N1S C4S 1.495(4) . ? C1S C2S 1.366(4) . ? C2S H2S1 0.9800 . ? C2S H2S2 0.9800 . ? C2S H2S3 0.9800 . ? C3S H3S1 0.9800 . ? C3S H3S2 0.9800 . ? C3S H3S3 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 N4 Co1 N3 115.48(5) . . ? N4 Co1 N11 117.55(5) . . ? N3 Co1 N11 118.06(5) . . ? N4 Co1 N1 81.13(4) . . ? N3 Co1 N1 81.92(4) . . ? N11 Co1 N1 76.96(4) . . ? N4 Co1 Cl 109.77(3) . . ? N3 Co1 Cl 104.28(3) . . ? N11 Co1 Cl 85.81(3) . . ? N1 Co1 Cl 162.56(3) . . ? N5 Co2 N6 115.37(5) . . ? N5 Co2 N12 116.06(5) . . ? N6 Co2 N12 120.37(5) . . ? N5 Co2 N2 81.83(5) . . ? N6 Co2 N2 81.37(4) . . ? N12 Co2 N2 78.06(4) . . ? N5 Co2 Cl 110.90(4) . . ? N6 Co2 Cl 103.30(3) . . ? N12 Co2 Cl 84.60(3) . . ? N2 Co2 Cl 161.89(3) . . ? Co1 Cl Co2 102.995(12) . . ? C1 N1 C5 114.29(11) . . ? C1 N1 C9 110.47(10) . . ? C5 N1 C9 113.80(11) . . ? C1 N1 Co1 103.16(8) . . ? C5 N1 Co1 104.63(8) . . ? C9 N1 Co1 109.69(8) . . ? C18 N2 C14 114.34(11) . . ? C18 N2 C13 111.36(12) . . ? C14 N2 C13 114.19(11) . . ? C18 N2 Co2 103.53(8) . . ? C14 N2 Co2 103.74(9) . . ? C13 N2 Co2 108.65(8) . . ? C3 N3 C2 110.88(11) . . ? C3 N3 Co1 131.45(9) . . ? C2 N3 Co1 114.40(8) . . ? C7 N4 C6 111.92(11) . . ? C7 N4 Co1 132.49(9) . . ? C6 N4 Co1 115.56(9) . . ? C16 N5 C15 112.52(12) . . ? C16 N5 Co2 132.24(10) . . ? C15 N5 Co2 114.87(10) . . ? C20 N6 C19 111.62(11) . . ? C20 N6 Co2 128.90(9) . . ? C19 N6 Co2 115.28(8) . . ? C3 N7 C4 121.33(12) . . ? C3 N7 H7N 116.9(12) . . ? C4 N7 H7N 120.0(12) . . ? C7 N8 C8 120.62(12) . . ? C7 N8 H8N 120.7(12) . . ? C8 N8 H8N 112.6(12) . . ? C16 N9 C17 122.10(13) . . ? C16 N9 H9N 119.1(12) . . ? C17 N9 H9N 115.4(13) . . ? C20 N10 C21 122.63(12) . . ? C20 N10 H10N 117.7(14) . . ? C21 N10 H10N 119.7(14) . . ? C10 N11 N12 108.02(11) . . ? C10 N11 Co1 119.56(9) . . ? N12 N11 Co1 131.95(8) . . ? C12 N12 N11 107.92(11) . . ? C12 N12 Co2 118.42(9) . . ? N11 N12 Co2 132.31(8) . . ? N1 C1 C2 111.26(11) . . ? N1 C1 H1A 109.4 . . ? C2 C1 H1A 109.4 . . ? N1 C1 H1B 109.4 . . ? C2 C1 H1B 109.4 . . ? H1A C1 H1B 108.0 . . ? N3 C2 C1 110.77(11) . . ? N3 C2 H2A 109.5 . . ? C1 C2 H2A 109.5 . . ? N3 C2 H2B 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 108.1 . . ? O1 C3 N3 124.14(12) . . ? O1 C3 N7 118.79(12) . . ? N3 C3 N7 117.06(12) . . ? N7 C4 C22 109.21(12) . . ? N7 C4 C23 112.34(12) . . ? C22 C4 C23 111.64(13) . . ? N7 C4 H4 107.8 . . ? C22 C4 H4 107.8 . . ? C23 C4 H4 107.8 . . ? N1 C5 C6 109.74(12) . . ? N1 C5 H5A 109.7 . . ? C6 C5 H5A 109.7 . . ? N1 C5 H5B 109.7 . . ? C6 C5 H5B 109.7 . . ? H5A C5 H5B 108.2 . . ? N4 C6 C5 109.07(11) . . ? N4 C6 H6A 109.9 . . ? C5 C6 H6A 109.9 . . ? N4 C6 H6B 109.9 . . ? C5 C6 H6B 109.9 . . ? H6A C6 H6B 108.3 . . ? O2 C7 N4 125.05(13) . . ? O2 C7 N8 119.10(13) . . ? N4 C7 N8 115.77(12) . . ? N8 C8 C25 108.65(13) . . ? N8 C8 C24 112.11(15) . . ? C25 C8 C24 111.64(14) . . ? N8 C8 H8 108.1 . . ? C25 C8 H8 108.1 . . ? C24 C8 H8 108.1 . . ? N1 C9 C10 108.13(11) . . ? N1 C9 H9A 110.1 . . ? C10 C9 H9A 110.1 . . ? N1 C9 H9B 110.1 . . ? C10 C9 H9B 110.1 . . ? H9A C9 H9B 108.4 . . ? N11 C10 C11 110.11(12) . . ? N11 C10 C9 116.06(12) . . ? C11 C10 C9 133.67(13) . . ? C12 C11 C10 103.93(12) . . ? C12 C11 H11 128.0 . . ? C10 C11 H11 128.0 . . ? N12 C12 C11 110.01(12) . . ? N12 C12 C13 115.92(12) . . ? C11 C12 C13 134.04(13) . . ? N2 C13 C12 108.18(11) . . ? N2 C13 H13A 110.1 . . ? C12 C13 H13A 110.1 . . ? N2 C13 H13B 110.1 . . ? C12 C13 H13B 110.1 . . ? H13A C13 H13B 108.4 . . ? N2 C14 C15 110.14(12) . . ? N2 C14 H14A 109.6 . . ? C15 C14 H14A 109.6 . . ? N2 C14 H14B 109.6 . . ? C15 C14 H14B 109.6 . . ? H14A C14 H14B 108.1 . . ? N5 C15 C14 109.85(12) . . ? N5 C15 H15A 109.7 . . ? C14 C15 H15A 109.7 . . ? N5 C15 H15B 109.7 . . ? C14 C15 H15B 109.7 . . ? H15A C15 H15B 108.2 . . ? O3 C16 N5 124.75(14) . . ? O3 C16 N9 119.28(14) . . ? N5 C16 N9 115.89(13) . . ? N9 C17 C26 112.57(16) . . ? N9 C17 C27 107.89(13) . . ? C26 C17 C27 110.96(15) . . ? N9 C17 H17 108.4 . . ? C26 C17 H17 108.4 . . ? C27 C17 H17 108.4 . . ? N2 C18 C19 111.40(12) . . ? N2 C18 H18A 109.3 . . ? C19 C18 H18A 109.3 . . ? N2 C18 H18B 109.3 . . ? C19 C18 H18B 109.3 . . ? H18A C18 H18B 108.0 . . ? N6 C19 C18 110.25(11) . . ? N6 C19 H19A 109.6 . . ? C18 C19 H19A 109.6 . . ? N6 C19 H19B 109.6 . . ? C18 C19 H19B 109.6 . . ? H19A C19 H19B 108.1 . . ? O4 C20 N6 124.65(12) . . ? O4 C20 N10 119.36(12) . . ? N6 C20 N10 115.98(12) . . ? N10 C21 C28 109.56(13) . . ? N10 C21 C29 112.73(13) . . ? C28 C21 C29 111.11(13) . . ? N10 C21 H21 107.7 . . ? C28 C21 H21 107.7 . . ? C29 C21 H21 107.7 . . ? C4 C22 H22A 109.5 . . ? C4 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C4 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C4 C23 H23A 109.5 . . ? C4 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C4 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C8 C24 H24A 109.5 . . ? C8 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C8 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C8 C25 H25A 109.5 . . ? C8 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C8 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C17 C26 H26A 109.5 . . ? C17 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C17 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C17 C27 H27A 109.5 . . ? C17 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C17 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C21 C28 H28A 109.5 . . ? C21 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C21 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C21 C29 H29A 109.5 . . ? C21 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C21 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C31C N1C C41C 111.13(11) . . ? C31C N1C C21C 112.01(11) . . ? C41C N1C C21C 104.32(10) . . ? C31C N1C C11C 105.34(10) . . ? C41C N1C C11C 111.82(10) . . ? C21C N1C C11C 112.39(11) . . ? C12C C11C N1C 114.90(11) . . ? C12C C11C H111 108.5 . . ? N1C C11C H111 108.5 . . ? C12C C11C H112 108.5 . . ? N1C C11C H112 108.5 . . ? H111 C11C H112 107.5 . . ? C11C C12C C13C 110.81(13) . . ? C11C C12C H121 109.5 . . ? C13C C12C H121 109.5 . . ? C11C C12C H122 109.5 . . ? C13C C12C H122 109.5 . . ? H121 C12C H122 108.1 . . ? C12C C13C H131 109.5 . . ? C12C C13C H132 109.5 . . ? H131 C13C H132 109.5 . . ? C12C C13C H133 109.5 . . ? H131 C13C H133 109.5 . . ? H132 C13C H133 109.5 . . ? C22C C21C N1C 116.78(12) . . ? C22C C21C H211 108.1 . . ? N1C C21C H211 108.1 . . ? C22C C21C H212 108.1 . . ? N1C C21C H212 108.1 . . ? H211 C21C H212 107.3 . . ? C21C C22C C23C 108.85(13) . . ? C21C C22C H221 109.9 . . ? C23C C22C H221 109.9 . . ? C21C C22C H222 109.9 . . ? C23C C22C H222 109.9 . . ? H221 C22C H222 108.3 . . ? C22C C23C H231 109.5 . . ? C22C C23C H232 109.5 . . ? H231 C23C H232 109.5 . . ? C22C C23C H233 109.5 . . ? H231 C23C H233 109.5 . . ? H232 C23C H233 109.5 . . ? N1C C31C C32C 114.77(12) . . ? N1C C31C H311 108.6 . . ? C32C C31C H311 108.6 . . ? N1C C31C H312 108.6 . . ? C32C C31C H312 108.6 . . ? H311 C31C H312 107.6 . . ? C33C C32C C31C 109.91(15) . . ? C33C C32C H321 109.7 . . ? C31C C32C H321 109.7 . . ? C33C C32C H322 109.7 . . ? C31C C32C H322 109.7 . . ? H321 C32C H322 108.2 . . ? C32C C33C H331 109.5 . . ? C32C C33C H332 109.5 . . ? H331 C33C H332 109.5 . . ? C32C C33C H333 109.5 . . ? H331 C33C H333 109.5 . . ? H332 C33C H333 109.5 . . ? C42C C41C N1C 117.12(12) . . ? C42C C41C H411 108.0 . . ? N1C C41C H411 108.0 . . ? C42C C41C H412 108.0 . . ? N1C C41C H412 108.0 . . ? H411 C41C H412 107.3 . . ? C41C C42C C43C 107.97(14) . . ? C41C C42C H421 110.1 . . ? C43C C42C H421 110.1 . . ? C41C C42C H422 110.1 . . ? C43C C42C H422 110.1 . . ? H421 C42C H422 108.4 . . ? C42C C43C H431 109.5 . . ? C42C C43C H432 109.5 . . ? H431 C43C H432 109.5 . . ? C42C C43C H433 109.5 . . ? H431 C43C H433 109.5 . . ? H432 C43C H433 109.5 . . ? C51C N2C C71C 104.72(10) . . ? C51C N2C C61C 111.20(11) . . ? C71C N2C C61C 112.16(10) . . ? C51C N2C C81C 111.89(11) . . ? C71C N2C C81C 111.86(10) . . ? C61C N2C C81C 105.18(10) . . ? N2C C51C C52C 116.15(12) . . ? N2C C51C H511 108.2 . . ? C52C C51C H511 108.2 . . ? N2C C51C H512 108.2 . . ? C52C C51C H512 108.2 . . ? H511 C51C H512 107.4 . . ? C51C C52C C53C 110.06(13) . . ? C51C C52C H521 109.6 . . ? C53C C52C H521 109.6 . . ? C51C C52C H522 109.6 . . ? C53C C52C H522 109.6 . . ? H521 C52C H522 108.2 . . ? C52C C53C H531 109.5 . . ? C52C C53C H532 109.5 . . ? H531 C53C H532 109.5 . . ? C52C C53C H533 109.5 . . ? H531 C53C H533 109.5 . . ? H532 C53C H533 109.5 . . ? C62C C61C N2C 116.00(12) . . ? C62C C61C H611 108.3 . . ? N2C C61C H611 108.3 . . ? C62C C61C H612 108.3 . . ? N2C C61C H612 108.3 . . ? H611 C61C H612 107.4 . . ? C61C C62C C63C 109.20(14) . . ? C61C C62C H621 109.8 . . ? C63C C62C H621 109.8 . . ? C61C C62C H622 109.8 . . ? C63C C62C H622 109.8 . . ? H621 C62C H622 108.3 . . ? C62C C63C H631 109.5 . . ? C62C C63C H632 109.5 . . ? H631 C63C H632 109.5 . . ? C62C C63C H633 109.5 . . ? H631 C63C H633 109.5 . . ? H632 C63C H633 109.5 . . ? C72C C71C N2C 116.54(11) . . ? C72C C71C H711 108.2 . . ? N2C C71C H711 108.2 . . ? C72C C71C H712 108.2 . . ? N2C C71C H712 108.2 . . ? H711 C71C H712 107.3 . . ? C71C C72C C73C 108.55(12) . . ? C71C C72C H721 110.0 . . ? C73C C72C H721 110.0 . . ? C71C C72C H722 110.0 . . ? C73C C72C H722 110.0 . . ? H721 C72C H722 108.4 . . ? C72C C73C H731 109.5 . . ? C72C C73C H732 109.5 . . ? H731 C73C H732 109.5 . . ? C72C C73C H733 109.5 . . ? H731 C73C H733 109.5 . . ? H732 C73C H733 109.5 . . ? C82C C81C N2C 116.24(11) . . ? C82C C81C H811 108.2 . . ? N2C C81C H811 108.2 . . ? C82C C81C H812 108.2 . . ? N2C C81C H812 108.2 . . ? H811 C81C H812 107.4 . . ? C81C C82C C83C 109.48(13) . . ? C81C C82C H821 109.8 . . ? C83C C82C H821 109.8 . . ? C81C C82C H822 109.8 . . ? C83C C82C H822 109.8 . . ? H821 C82C H822 108.2 . . ? C82C C83C H831 109.5 . . ? C82C C83C H832 109.5 . . ? H831 C83C H832 109.5 . . ? C82C C83C H833 109.5 . . ? H831 C83C H833 109.5 . . ? H832 C83C H833 109.5 . . ? C1S N1S C3S 117.8(4) . . ? C1S N1S C4S 126.0(4) . . ? C3S N1S C4S 116.2(4) . . ? N1S C1S C2S 112.7(4) . . ? N1S C1S O1S 126.5(4) . . ? C2S C1S O1S 120.8(4) . . ? C1S C2S H2S1 109.5 . . ? C1S C2S H2S2 109.5 . . ? H2S1 C2S H2S2 109.5 . . ? C1S C2S H2S3 109.5 . . ? H2S1 C2S H2S3 109.5 . . ? H2S2 C2S H2S3 109.5 . . ? N1S C3S H3S1 109.5 . . ? N1S C3S H3S2 109.5 . . ? H3S1 C3S H3S2 109.5 . . ? N1S C3S H3S3 109.5 . . ? H3S1 C3S H3S3 109.5 . . ? H3S2 C3S H3S3 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 N4 Co1 Cl Co2 119.14(4) . . . . ? N3 Co1 Cl Co2 -116.58(3) . . . . ? N11 Co1 Cl Co2 1.33(3) . . . . ? N1 Co1 Cl Co2 -7.54(11) . . . . ? N5 Co2 Cl Co1 120.11(4) . . . . ? N6 Co2 Cl Co1 -115.73(3) . . . . ? N12 Co2 Cl Co1 4.24(3) . . . . ? N2 Co2 Cl Co1 -12.60(11) . . . . ? N4 Co1 N1 C1 143.19(9) . . . . ? N3 Co1 N1 C1 25.67(8) . . . . ? N11 Co1 N1 C1 -95.70(8) . . . . ? Cl Co1 N1 C1 -86.61(13) . . . . ? N4 Co1 N1 C5 23.35(9) . . . . ? N3 Co1 N1 C5 -94.17(9) . . . . ? N11 Co1 N1 C5 144.46(9) . . . . ? Cl Co1 N1 C5 153.55(9) . . . . ? N4 Co1 N1 C9 -99.09(9) . . . . ? N3 Co1 N1 C9 143.39(9) . . . . ? N11 Co1 N1 C9 22.02(8) . . . . ? Cl Co1 N1 C9 31.11(16) . . . . ? N5 Co2 N2 C18 144.86(9) . . . . ? N6 Co2 N2 C18 27.50(9) . . . . ? N12 Co2 N2 C18 -96.19(9) . . . . ? Cl Co2 N2 C18 -79.04(13) . . . . ? N5 Co2 N2 C14 25.18(9) . . . . ? N6 Co2 N2 C14 -92.18(9) . . . . ? N12 Co2 N2 C14 144.13(9) . . . . ? Cl Co2 N2 C14 161.28(8) . . . . ? N5 Co2 N2 C13 -96.67(10) . . . . ? N6 Co2 N2 C13 145.97(10) . . . . ? N12 Co2 N2 C13 22.28(9) . . . . ? Cl Co2 N2 C13 39.43(17) . . . . ? N4 Co1 N3 C3 78.51(13) . . . . ? N11 Co1 N3 C3 -134.91(11) . . . . ? N1 Co1 N3 C3 154.60(12) . . . . ? Cl Co1 N3 C3 -42.03(12) . . . . ? N4 Co1 N3 C2 -78.83(10) . . . . ? N11 Co1 N3 C2 67.76(10) . . . . ? N1 Co1 N3 C2 -2.73(9) . . . . ? Cl Co1 N3 C2 160.64(8) . . . . ? N3 Co1 N4 C7 -103.11(14) . . . . ? N11 Co1 N4 C7 110.13(14) . . . . ? N1 Co1 N4 C7 -179.69(15) . . . . ? Cl Co1 N4 C7 14.39(15) . . . . ? N3 Co1 N4 C6 78.79(11) . . . . ? N11 Co1 N4 C6 -67.97(12) . . . . ? N1 Co1 N4 C6 2.21(11) . . . . ? Cl Co1 N4 C6 -163.70(10) . . . . ? N6 Co2 N5 C16 -111.93(13) . . . . ? N12 Co2 N5 C16 99.34(14) . . . . ? N2 Co2 N5 C16 171.71(14) . . . . ? Cl Co2 N5 C16 5.06(14) . . . . ? N6 Co2 N5 C15 75.64(11) . . . . ? N12 Co2 N5 C15 -73.09(11) . . . . ? N2 Co2 N5 C15 -0.72(10) . . . . ? Cl Co2 N5 C15 -167.38(9) . . . . ? N5 Co2 N6 C20 72.43(12) . . . . ? N12 Co2 N6 C20 -140.28(11) . . . . ? N2 Co2 N6 C20 149.07(12) . . . . ? Cl Co2 N6 C20 -48.76(12) . . . . ? N5 Co2 N6 C19 -82.34(10) . . . . ? N12 Co2 N6 C19 64.95(10) . . . . ? N2 Co2 N6 C19 -5.70(9) . . . . ? Cl Co2 N6 C19 156.47(9) . . . . ? N4 Co1 N11 C10 66.48(11) . . . . ? N3 Co1 N11 C10 -79.41(11) . . . . ? N1 Co1 N11 C10 -6.10(10) . . . . ? Cl Co1 N11 C10 176.63(10) . . . . ? N4 Co1 N11 N12 -122.39(11) . . . . ? N3 Co1 N11 N12 91.71(12) . . . . ? N1 Co1 N11 N12 165.03(12) . . . . ? Cl Co1 N11 N12 -12.25(11) . . . . ? C10 N11 N12 C12 0.74(15) . . . . ? Co1 N11 N12 C12 -171.15(10) . . . . ? C10 N11 N12 Co2 -165.35(10) . . . . ? Co1 N11 N12 Co2 22.76(18) . . . . ? N5 Co2 N12 C12 69.64(11) . . . . ? N6 Co2 N12 C12 -77.43(11) . . . . ? N2 Co2 N12 C12 -4.98(10) . . . . ? Cl Co2 N12 C12 -179.70(11) . . . . ? N5 Co2 N12 N11 -125.43(12) . . . . ? N6 Co2 N12 N11 87.50(12) . . . . ? N2 Co2 N12 N11 159.94(13) . . . . ? Cl Co2 N12 N11 -14.77(11) . . . . ? C5 N1 C1 C2 68.87(14) . . . . ? C9 N1 C1 C2 -161.26(11) . . . . ? Co1 N1 C1 C2 -44.09(12) . . . . ? C3 N3 C2 C1 177.13(11) . . . . ? Co1 N3 C2 C1 -20.88(14) . . . . ? N1 C1 C2 N3 45.40(15) . . . . ? C2 N3 C3 O1 -0.89(18) . . . . ? Co1 N3 C3 O1 -158.83(10) . . . . ? C2 N3 C3 N7 177.98(12) . . . . ? Co1 N3 C3 N7 20.04(18) . . . . ? C4 N7 C3 O1 13.9(2) . . . . ? C4 N7 C3 N3 -165.02(12) . . . . ? C3 N7 C4 C22 150.70(14) . . . . ? C3 N7 C4 C23 -84.86(17) . . . . ? C1 N1 C5 C6 -156.00(12) . . . . ? C9 N1 C5 C6 75.80(14) . . . . ? Co1 N1 C5 C6 -43.92(13) . . . . ? C7 N4 C6 C5 154.60(13) . . . . ? Co1 N4 C6 C5 -26.91(16) . . . . ? N1 C5 C6 N4 48.12(16) . . . . ? C6 N4 C7 O2 0.7(2) . . . . ? Co1 N4 C7 O2 -177.48(12) . . . . ? C6 N4 C7 N8 -176.00(14) . . . . ? Co1 N4 C7 N8 5.9(2) . . . . ? C8 N8 C7 O2 10.2(2) . . . . ? C8 N8 C7 N4 -172.88(14) . . . . ? C7 N8 C8 C25 -163.39(14) . . . . ? C7 N8 C8 C24 72.7(2) . . . . ? C1 N1 C9 C10 80.43(13) . . . . ? C5 N1 C9 C10 -149.44(11) . . . . ? Co1 N1 C9 C10 -32.63(12) . . . . ? N12 N11 C10 C11 -0.62(16) . . . . ? Co1 N11 C10 C11 172.45(9) . . . . ? N12 N11 C10 C9 175.47(11) . . . . ? Co1 N11 C10 C9 -11.46(16) . . . . ? N1 C9 C10 N11 29.91(16) . . . . ? N1 C9 C10 C11 -155.17(15) . . . . ? N11 C10 C11 C12 0.25(16) . . . . ? C9 C10 C11 C12 -174.89(15) . . . . ? N11 N12 C12 C11 -0.59(16) . . . . ? Co2 N12 C12 C11 167.75(10) . . . . ? N11 N12 C12 C13 177.68(12) . . . . ? Co2 N12 C12 C13 -13.98(17) . . . . ? C10 C11 C12 N12 0.21(16) . . . . ? C10 C11 C12 C13 -177.63(16) . . . . ? C18 N2 C13 C12 79.26(14) . . . . ? C14 N2 C13 C12 -149.38(13) . . . . ? Co2 N2 C13 C12 -34.13(14) . . . . ? N12 C12 C13 N2 32.74(18) . . . . ? C11 C12 C13 N2 -149.52(16) . . . . ? C18 N2 C14 C15 -156.58(12) . . . . ? C13 N2 C14 C15 73.52(15) . . . . ? Co2 N2 C14 C15 -44.56(12) . . . . ? C16 N5 C15 C14 162.37(13) . . . . ? Co2 N5 C15 C14 -23.69(15) . . . . ? N2 C14 C15 N5 47.04(16) . . . . ? C15 N5 C16 O3 -0.2(2) . . . . ? Co2 N5 C16 O3 -172.79(11) . . . . ? C15 N5 C16 N9 -177.07(13) . . . . ? Co2 N5 C16 N9 10.4(2) . . . . ? C17 N9 C16 O3 6.4(2) . . . . ? C17 N9 C16 N5 -176.54(14) . . . . ? C16 N9 C17 C26 76.1(2) . . . . ? C16 N9 C17 C27 -161.09(15) . . . . ? C14 N2 C18 C19 67.39(15) . . . . ? C13 N2 C18 C19 -161.32(11) . . . . ? Co2 N2 C18 C19 -44.75(13) . . . . ? C20 N6 C19 C18 -176.36(12) . . . . ? Co2 N6 C19 C18 -17.27(15) . . . . ? N2 C18 C19 N6 43.15(16) . . . . ? C19 N6 C20 O4 0.86(18) . . . . ? Co2 N6 C20 O4 -154.65(10) . . . . ? C19 N6 C20 N10 179.60(12) . . . . ? Co2 N6 C20 N10 24.09(18) . . . . ? C21 N10 C20 O4 8.1(2) . . . . ? C21 N10 C20 N6 -170.66(13) . . . . ? C20 N10 C21 C28 145.39(15) . . . . ? C20 N10 C21 C29 -90.33(17) . . . . ? C31C N1C C11C C12C 178.87(13) . . . . ? C41C N1C C11C C12C -60.30(16) . . . . ? C21C N1C C11C C12C 56.64(16) . . . . ? N1C C11C C12C C13C -178.41(13) . . . . ? C31C N1C C21C C22C -60.32(17) . . . . ? C41C N1C C21C C22C 179.38(13) . . . . ? C11C N1C C21C C22C 58.05(17) . . . . ? N1C C21C C22C C23C -171.65(14) . . . . ? C41C N1C C31C C32C 53.84(18) . . . . ? C21C N1C C31C C32C -62.41(18) . . . . ? C11C N1C C31C C32C 175.12(15) . . . . ? N1C C31C C32C C33C -179.54(16) . . . . ? C31C N1C C41C C42C 56.93(16) . . . . ? C21C N1C C41C C42C 177.82(13) . . . . ? C11C N1C C41C C42C -60.47(16) . . . . ? N1C C41C C42C C43C -175.91(14) . . . . ? C71C N2C C51C C52C 178.62(14) . . . . ? C61C N2C C51C C52C 57.27(17) . . . . ? C81C N2C C51C C52C -60.02(17) . . . . ? N2C C51C C52C C53C 176.23(14) . . . . ? C51C N2C C61C C62C 59.23(16) . . . . ? C71C N2C C61C C62C -57.66(16) . . . . ? C81C N2C C61C C62C -179.46(13) . . . . ? N2C C61C C62C C63C -176.55(13) . . . . ? C51C N2C C71C C72C -177.32(12) . . . . ? C61C N2C C71C C72C -56.61(15) . . . . ? C81C N2C C71C C72C 61.29(15) . . . . ? N2C C71C C72C C73C -174.60(12) . . . . ? C51C N2C C81C C82C -56.84(16) . . . . ? C71C N2C C81C C82C 60.30(15) . . . . ? C61C N2C C81C C82C -177.70(12) . . . . ? N2C C81C C82C C83C -172.28(13) . . . . ? C3S N1S C1S C2S -180.0(3) . . . . ? C4S N1S C1S C2S -1.4(3) . . . . ? C3S N1S C1S O1S 0.5(2) . . . . ? C4S N1S C1S O1S 179.1(2) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N7 H7N Cl 0.808(18) 2.582(18) 3.3684(13) 164.7(16) . N8 H8N Cl 0.767(17) 2.612(18) 3.3636(13) 167.1(16) . N9 H9N Cl 0.810(18) 2.582(19) 3.3860(14) 172.1(16) . N10 H10N Cl 0.762(18) 2.593(19) 3.3466(13) 170.5(18) . _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 30.03 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.823 _refine_diff_density_min -0.523 _refine_diff_density_rms 0.067 #===END data_k28a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C61 H126 Cl Co2 N15 O5' _chemical_formula_weight 1303.08 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 15.293(3) _cell_length_b 22.333(4) _cell_length_c 21.971(4) _cell_angle_alpha 90.00 _cell_angle_beta 99.132(5) _cell_angle_gamma 90.00 _cell_volume 7409(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7738 _cell_measurement_theta_min 2.13 _cell_measurement_theta_max 20.79 _exptl_crystal_description Rectangular _exptl_crystal_colour Purple/wine _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.168 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2832 _exptl_absorpt_coefficient_mu 0.536 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5563 _exptl_absorpt_correction_T_max 0.5975 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.00 _diffrn_reflns_number 88982 _diffrn_reflns_av_R_equivalents 0.0910 _diffrn_reflns_av_sigmaI/netI 0.2062 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.32 _diffrn_reflns_theta_max 30.03 _reflns_number_total 42956 _reflns_number_gt 18819 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections except 13 which were flagged by the user for possible systematic errors. 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^)+(0.0322P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.007(9) _refine_ls_number_reflns 42956 _refine_ls_number_parameters 1573 _refine_ls_number_restraints 25 _refine_ls_R_factor_all 0.1347 _refine_ls_R_factor_gt 0.0615 _refine_ls_wR_factor_ref 0.1218 _refine_ls_wR_factor_gt 0.1062 _refine_ls_goodness_of_fit_ref 0.752 _refine_ls_restrained_S_all 0.765 _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 Co1 Co -0.28468(3) 0.28079(2) -0.00202(2) 0.02624(12) Uani 1 1 d . . . Co2 Co -0.02745(3) 0.27330(3) -0.01343(2) 0.02841(13) Uani 1 1 d . . . Cl1 Cl -0.17749(6) 0.29108(4) -0.07992(4) 0.0286(2) Uani 1 1 d . . . O1 O -0.41463(19) 0.12165(13) -0.07470(14) 0.0436(8) Uani 1 1 d . . . O2 O -0.48784(19) 0.39279(13) -0.07025(13) 0.0427(8) Uani 1 1 d . . . O3 O 0.11495(18) 0.17771(13) -0.11745(13) 0.0365(7) Uani 1 1 d . . . O4 O 0.10072(18) 0.42874(12) -0.06763(13) 0.0390(8) Uani 1 1 d . . . N1 N -0.3430(2) 0.27733(16) 0.08468(14) 0.0313(8) Uani 1 1 d . . . N2 N 0.0833(2) 0.25154(15) 0.06512(16) 0.0339(9) Uani 1 1 d . . . N3 N -0.3520(2) 0.20472(15) -0.02087(15) 0.0290(8) Uani 1 1 d . . . N4 N -0.3575(2) 0.35517(16) -0.01390(15) 0.0332(9) Uani 1 1 d . . . N5 N 0.0212(2) 0.19954(15) -0.04826(16) 0.0330(9) Uani 1 1 d . . . N6 N 0.0429(2) 0.34670(15) -0.02112(16) 0.0345(9) Uani 1 1 d . . . N7 N -0.3078(2) 0.17534(16) -0.11195(17) 0.0331(9) Uani 1 1 d . . . H7N H -0.271(2) 0.2066(18) -0.1030(16) 0.028(11) Uiso 1 1 d . . . N8 N -0.3779(3) 0.35640(18) -0.11952(17) 0.0380(10) Uani 1 1 d . . . H8N H -0.329(3) 0.352(2) -0.1220(19) 0.033(15) Uiso 1 1 d . . . N9 N -0.0105(3) 0.23084(19) -0.14815(17) 0.0353(10) Uani 1 1 d . . . H9N H -0.044(3) 0.250(2) -0.141(2) 0.051(19) Uiso 1 1 d . . . N10 N -0.0433(3) 0.40151(16) -0.09723(17) 0.0370(10) Uani 1 1 d . . . H10N H -0.088(3) 0.3797(17) -0.0903(17) 0.029(12) Uiso 1 1 d . . . N11 N -0.1769(2) 0.27626(16) 0.06322(14) 0.0296(7) Uani 1 1 d . . . N12 N -0.0913(2) 0.26393(14) 0.05776(15) 0.0294(8) Uani 1 1 d . . . C1 C -0.3719(3) 0.21469(19) 0.08632(19) 0.0380(11) Uani 1 1 d . . . H1A H -0.4155 0.2109 0.1149 0.046 Uiso 1 1 calc R . . H1B H -0.3203 0.1891 0.1021 0.046 Uiso 1 1 calc R . . C2 C -0.4134(3) 0.19314(18) 0.02246(19) 0.0349(11) Uani 1 1 d . . . H2A H -0.4262 0.1497 0.0237 0.042 Uiso 1 1 calc R . . H2B H -0.4699 0.2145 0.0090 0.042 Uiso 1 1 calc R . . C3 C -0.3621(3) 0.1648(2) -0.0690(2) 0.0359(11) Uani 1 1 d . . . C4 C -0.3015(3) 0.13847(19) -0.1669(2) 0.0367(11) Uani 1 1 d . . . C5 C -0.4155(3) 0.32094(19) 0.0777(2) 0.0353(11) Uani 1 1 d . . . H5A H -0.4279 0.3333 0.1188 0.042 Uiso 1 1 calc R . . H5B H -0.4699 0.3028 0.0546 0.042 Uiso 1 1 calc R . . C6 C -0.3882(3) 0.37572(19) 0.04258(19) 0.0368(11) Uani 1 1 d . . . H6A H -0.4393 0.4031 0.0320 0.044 Uiso 1 1 calc R . . H6B H -0.3401 0.3978 0.0688 0.044 Uiso 1 1 calc R . . C7 C -0.4123(3) 0.36991(18) -0.0670(2) 0.0341(11) Uani 1 1 d . . . C8 C -0.4294(3) 0.35095(19) -0.18114(19) 0.0346(10) Uani 1 1 d . . . C9 C -0.2744(3) 0.2908(2) 0.13846(18) 0.0389(11) Uani 1 1 d . . . H9A H -0.2864 0.2679 0.1748 0.047 Uiso 1 1 calc R . . H9B H -0.2753 0.3340 0.1484 0.047 Uiso 1 1 calc R . . C10 C -0.1858(3) 0.2738(2) 0.12331(17) 0.0335(10) Uani 1 1 d . . . C11 C -0.1045(3) 0.25863(19) 0.1575(2) 0.0403(12) Uani 1 1 d . . . H11 H -0.0909 0.2534 0.2009 0.048 Uiso 1 1 calc R . . C12 C -0.0479(3) 0.25286(19) 0.11521(19) 0.0353(11) Uani 1 1 d . . . C13 C 0.0472(3) 0.2310(2) 0.11965(18) 0.0392(11) Uani 1 1 d . . . H13A H 0.0834 0.2470 0.1575 0.047 Uiso 1 1 calc R . . H13B H 0.0489 0.1868 0.1218 0.047 Uiso 1 1 calc R . . C14 C 0.1383(3) 0.2066(2) 0.0408(2) 0.0444(12) Uani 1 1 d . . . H14A H 0.1726 0.1836 0.0751 0.053 Uiso 1 1 calc R . . H14B H 0.1806 0.2264 0.0175 0.053 Uiso 1 1 calc R . . C15 C 0.0773(3) 0.1642(2) -0.00195(19) 0.0369(11) Uani 1 1 d . . . H15A H 0.1134 0.1359 -0.0222 0.044 Uiso 1 1 calc R . . H15B H 0.0402 0.1407 0.0224 0.044 Uiso 1 1 calc R . . C16 C 0.0470(3) 0.20125(18) -0.10396(19) 0.0303(10) Uani 1 1 d . . . C17 C 0.0119(3) 0.25348(18) -0.20620(19) 0.0329(10) Uani 1 1 d . . . C18 C 0.1268(3) 0.3109(2) 0.0761(2) 0.0455(13) Uani 1 1 d . . . H18A H 0.1875 0.3051 0.0988 0.055 Uiso 1 1 calc R . . H18B H 0.0935 0.3352 0.1024 0.055 Uiso 1 1 calc R . . C19 C 0.1316(3) 0.3445(2) 0.0171(2) 0.0464(13) Uani 1 1 d . . . H19A H 0.1532 0.3857 0.0268 0.056 Uiso 1 1 calc R . . H19B H 0.1737 0.3243 -0.0060 0.056 Uiso 1 1 calc R . . C20 C 0.0377(3) 0.39386(19) -0.0616(2) 0.0334(10) Uani 1 1 d . . . C21 C -0.0700(3) 0.45490(19) -0.1367(2) 0.0357(11) Uani 1 1 d . . . C22 C -0.2276(3) 0.1648(2) -0.1970(2) 0.0402(11) Uani 1 1 d . . . H22A H -0.1709 0.1588 -0.1700 0.060 Uiso 1 1 calc R . . H22B H -0.2380 0.2077 -0.2039 0.060 Uiso 1 1 calc R . . H22C H -0.2262 0.1449 -0.2366 0.060 Uiso 1 1 calc R . . C23 C -0.3885(3) 0.1424(2) -0.2137(2) 0.0494(13) Uani 1 1 d . . . H23A H -0.4375 0.1262 -0.1950 0.074 Uiso 1 1 calc R . . H23B H -0.3822 0.1192 -0.2506 0.074 Uiso 1 1 calc R . . H23C H -0.4007 0.1843 -0.2251 0.074 Uiso 1 1 calc R . . C24 C -0.2817(4) 0.0739(2) -0.1503(2) 0.0607(15) Uani 1 1 d . . . H24A H -0.2288 0.0715 -0.1188 0.091 Uiso 1 1 calc R . . H24B H -0.2714 0.0518 -0.1871 0.091 Uiso 1 1 calc R . . H24C H -0.3322 0.0562 -0.1343 0.091 Uiso 1 1 calc R . . C25 C -0.3651(3) 0.3282(2) -0.22218(19) 0.0458(13) Uani 1 1 d . . . H25A H -0.3156 0.3563 -0.2207 0.069 Uiso 1 1 calc R . . H25B H -0.3958 0.3247 -0.2647 0.069 Uiso 1 1 calc R . . H25C H -0.3425 0.2888 -0.2076 0.069 Uiso 1 1 calc R . . C26 C -0.4633(3) 0.4109(2) -0.2046(2) 0.0517(14) Uani 1 1 d . . . H26A H -0.4132 0.4380 -0.2059 0.078 Uiso 1 1 calc R . . H26B H -0.5018 0.4274 -0.1772 0.078 Uiso 1 1 calc R . . H26C H -0.4970 0.4065 -0.2462 0.078 Uiso 1 1 calc R . . C27 C -0.5039(3) 0.3056(2) -0.1813(2) 0.0572(14) Uani 1 1 d . . . H27A H -0.5440 0.3192 -0.1536 0.086 Uiso 1 1 calc R . . H27B H -0.4788 0.2666 -0.1674 0.086 Uiso 1 1 calc R . . H27C H -0.5368 0.3017 -0.2232 0.086 Uiso 1 1 calc R . . C28 C -0.0667(3) 0.29174(19) -0.23489(19) 0.0383(11) Uani 1 1 d . . . H28A H -0.1195 0.2665 -0.2442 0.057 Uiso 1 1 calc R . . H28B H -0.0537 0.3101 -0.2730 0.057 Uiso 1 1 calc R . . H28C H -0.0773 0.3232 -0.2059 0.057 Uiso 1 1 calc R . . C29 C 0.0223(3) 0.2005(2) -0.24835(19) 0.0408(11) Uani 1 1 d . . . H29A H 0.0737 0.1766 -0.2305 0.061 Uiso 1 1 calc R . . H29B H 0.0308 0.2153 -0.2890 0.061 Uiso 1 1 calc R . . H29C H -0.0311 0.1756 -0.2526 0.061 Uiso 1 1 calc R . . C30 C 0.0947(3) 0.2925(2) -0.1955(2) 0.0429(12) Uani 1 1 d . . . H30A H 0.1458 0.2680 -0.1779 0.064 Uiso 1 1 calc R . . H30B H 0.0865 0.3249 -0.1668 0.064 Uiso 1 1 calc R . . H30C H 0.1051 0.3096 -0.2348 0.064 Uiso 1 1 calc R . . C31 C -0.1669(3) 0.4439(2) -0.1637(2) 0.0452(12) Uani 1 1 d . . . H31A H -0.1720 0.4066 -0.1876 0.068 Uiso 1 1 calc R . . H31B H -0.1890 0.4774 -0.1908 0.068 Uiso 1 1 calc R . . H31C H -0.2021 0.4407 -0.1302 0.068 Uiso 1 1 calc R . . C32 C -0.0141(3) 0.4601(2) -0.1871(2) 0.0464(13) Uani 1 1 d . . . H32A H 0.0486 0.4617 -0.1688 0.070 Uiso 1 1 calc R . . H32B H -0.0301 0.4966 -0.2109 0.070 Uiso 1 1 calc R . . H32C H -0.0244 0.4252 -0.2144 0.070 Uiso 1 1 calc R . . C33 C -0.0617(3) 0.51207(19) -0.0969(2) 0.0475(13) Uani 1 1 d . . . H33A H 0.0002 0.5176 -0.0779 0.071 Uiso 1 1 calc R . . H33B H -0.0989 0.5083 -0.0647 0.071 Uiso 1 1 calc R . . H33C H -0.0812 0.5467 -0.1230 0.071 Uiso 1 1 calc R . . Co11 Co -0.77857(4) 0.71179(3) -0.48217(2) 0.03217(14) Uani 1 1 d . . . Co12 Co -0.51404(4) 0.73346(3) -0.46593(3) 0.03613(15) Uani 1 1 d . . . Cl11 Cl -0.63731(7) 0.71265(5) -0.40037(4) 0.0324(2) Uani 1 1 d . . . O41 O -0.9002(2) 0.87068(15) -0.42806(15) 0.0533(9) Uani 1 1 d . . . O42 O -0.9229(2) 0.57690(14) -0.41540(14) 0.0523(9) Uani 1 1 d . . . O43 O -0.3519(2) 0.84822(15) -0.35076(15) 0.0560(9) Uani 1 1 d . . . O44 O -0.3682(2) 0.57315(15) -0.43196(15) 0.0548(9) Uani 1 1 d . . . N41 N -0.8716(2) 0.70622(16) -0.57101(15) 0.0373(9) Uani 1 1 d . . . N42 N -0.4426(3) 0.76044(18) -0.54300(19) 0.0492(11) Uani 1 1 d . . . N43 N -0.8508(2) 0.78371(17) -0.46967(15) 0.0370(9) Uani 1 1 d . . . N44 N -0.8320(2) 0.63287(16) -0.46952(15) 0.0380(10) Uani 1 1 d . . . N45 N -0.4547(2) 0.80738(16) -0.42839(19) 0.0431(10) Uani 1 1 d . . . N46 N -0.4368(3) 0.66129(19) -0.46334(17) 0.0461(10) Uani 1 1 d . . . N47 N -0.7664(3) 0.8309(2) -0.3887(2) 0.0555(14) Uani 1 1 d . . . H47N H -0.736(4) 0.815(3) -0.395(3) 0.067 Uiso 1 1 d . . . N48 N -0.8044(3) 0.62702(19) -0.36408(17) 0.0471(11) Uani 1 1 d . . . H48N H -0.761(3) 0.653(2) -0.371(2) 0.056 Uiso 1 1 d . . . N49 N -0.4513(3) 0.7799(2) -0.3274(2) 0.0480(12) Uani 1 1 d . . . H49N H -0.481(3) 0.763(2) -0.338(3) 0.058 Uiso 1 1 d . . . N50 N -0.4934(3) 0.60005(18) -0.39606(19) 0.0499(12) Uani 1 1 d . . . H50N H -0.540(3) 0.626(2) -0.396(2) 0.060 Uiso 1 1 d . . . N51 N -0.6971(2) 0.72115(16) -0.54486(15) 0.0365(9) Uani 1 1 d . . . N52 N -0.6109(2) 0.73711(17) -0.53845(15) 0.0421(10) Uani 1 1 d . . . C41 C -0.9142(3) 0.7651(2) -0.5775(2) 0.0480(13) Uani 1 1 d . . . H41A H -0.9704 0.7624 -0.6067 0.058 Uiso 1 1 calc R . . H41B H -0.8751 0.7939 -0.5945 0.058 Uiso 1 1 calc R . . C42 C -0.9327(3) 0.7874(2) -0.5156(2) 0.0550(14) Uani 1 1 d . . . H42A H -0.9536 0.8294 -0.5194 0.066 Uiso 1 1 calc R . . H42B H -0.9797 0.7628 -0.5018 0.066 Uiso 1 1 calc R . . C43 C -0.8447(3) 0.8302(2) -0.4298(2) 0.0440(12) Uani 1 1 d . . . C44 C -0.7522(3) 0.8656(2) -0.3306(2) 0.0533(15) Uani 1 1 d . . . C45 C -0.9330(3) 0.6569(2) -0.56338(19) 0.0474(13) Uani 1 1 d . . . H45A H -0.9606 0.6416 -0.6042 0.057 Uiso 1 1 calc R . . H45B H -0.9806 0.6714 -0.5414 0.057 Uiso 1 1 calc R . . C46 C -0.8811(3) 0.6077(2) -0.5268(2) 0.0497(13) Uani 1 1 d . . . H46A H -0.9220 0.5761 -0.5168 0.060 Uiso 1 1 calc R . . H46B H -0.8392 0.5894 -0.5514 0.060 Uiso 1 1 calc R . . C47 C -0.8579(3) 0.6108(2) -0.4182(2) 0.0395(12) Uani 1 1 d . . . C48 C -0.8344(3) 0.6295(2) -0.30379(19) 0.0390(11) Uani 1 1 d . . . C49 C -0.8212(3) 0.6949(2) -0.62212(19) 0.0422(12) Uani 1 1 d . . . H49A H -0.8506 0.7149 -0.6601 0.051 Uiso 1 1 calc R . . H49B H -0.8193 0.6513 -0.6303 0.051 Uiso 1 1 calc R . . C50 C -0.7295(3) 0.7184(2) -0.60482(19) 0.0438(12) Uani 1 1 d . . . C51 C -0.6660(4) 0.7347(3) -0.6390(2) 0.082(2) Uani 1 1 d . . . H51 H -0.6711 0.7377 -0.6825 0.098 Uiso 1 1 calc R . . C52 C -0.5926(4) 0.7456(3) -0.5950(2) 0.0735(19) Uani 1 1 d . . . C53 C -0.5017(5) 0.7712(5) -0.5979(2) 0.147(4) Uani 1 1 d . . . H53A H -0.4779 0.7530 -0.6330 0.176 Uiso 1 1 calc R . . H53B H -0.5068 0.8149 -0.6052 0.176 Uiso 1 1 calc R . . C54 C -0.3952(8) 0.8101(4) -0.5239(3) 0.206(6) Uani 1 1 d . . . H54A H -0.3983 0.8372 -0.5599 0.247 Uiso 1 1 calc R . . H54B H -0.3325 0.7977 -0.5128 0.247 Uiso 1 1 calc R . . C55 C -0.4173(3) 0.8454(2) -0.4730(3) 0.0548(14) Uani 1 1 d . . . H55A H -0.4609 0.8766 -0.4891 0.066 Uiso 1 1 calc R . . H55B H -0.3634 0.8657 -0.4518 0.066 Uiso 1 1 calc R . . C56 C -0.4157(3) 0.8139(2) -0.3692(2) 0.0430(12) Uani 1 1 d . . . C57 C -0.4116(3) 0.7672(2) -0.2634(2) 0.0452(12) Uani 1 1 d . . . C58 C -0.3910(8) 0.7127(5) -0.5486(6) 0.326(12) Uani 1 1 d . . . H58A H -0.3341 0.7290 -0.5574 0.391 Uiso 1 1 calc R . . H58B H -0.4186 0.6917 -0.5865 0.391 Uiso 1 1 calc R . . C59 C -0.3685(4) 0.6675(2) -0.5036(2) 0.0589(15) Uani 1 1 d . . . H59A H -0.3111 0.6775 -0.4781 0.071 Uiso 1 1 calc R . . H59B H -0.3617 0.6289 -0.5244 0.071 Uiso 1 1 calc R . . C60 C -0.4289(3) 0.6097(2) -0.4305(2) 0.0438(12) Uani 1 1 d . . . C61 C -0.4982(3) 0.5478(2) -0.3545(2) 0.0485(13) Uani 1 1 d . . . C62 C -0.6598(4) 0.8473(3) -0.2981(3) 0.086(2) Uani 1 1 d . . . H62A H -0.6553 0.8035 -0.2970 0.129 Uiso 1 1 calc R . . H62B H -0.6501 0.8630 -0.2560 0.129 Uiso 1 1 calc R . . H62C H -0.6149 0.8637 -0.3207 0.129 Uiso 1 1 calc R . . C63 C -0.8215(4) 0.8525(3) -0.2904(3) 0.079(2) Uani 1 1 d . . . H63A H -0.8806 0.8581 -0.3145 0.119 Uiso 1 1 calc R . . H63B H -0.8136 0.8799 -0.2551 0.119 Uiso 1 1 calc R . . H63C H -0.8151 0.8111 -0.2757 0.119 Uiso 1 1 calc R . . C64 C -0.7467(4) 0.9316(2) -0.3460(3) 0.095(2) Uani 1 1 d . . . H64A H -0.8023 0.9443 -0.3713 0.142 Uiso 1 1 calc R . . H64B H -0.6975 0.9382 -0.3689 0.142 Uiso 1 1 calc R . . H64C H -0.7369 0.9550 -0.3078 0.142 Uiso 1 1 calc R . . C65 C -0.7595(3) 0.6604(2) -0.2603(2) 0.0535(14) Uani 1 1 d . . . H65A H -0.7532 0.7018 -0.2740 0.080 Uiso 1 1 calc R . . H65B H -0.7039 0.6388 -0.2609 0.080 Uiso 1 1 calc R . . H65C H -0.7735 0.6605 -0.2183 0.080 Uiso 1 1 calc R . . C66 C -0.8467(4) 0.5669(2) -0.2802(2) 0.0595(15) Uani 1 1 d . . . H66A H -0.8887 0.5449 -0.3105 0.089 Uiso 1 1 calc R . . H66B H -0.8698 0.5692 -0.2411 0.089 Uiso 1 1 calc R . . H66C H -0.7896 0.5460 -0.2736 0.089 Uiso 1 1 calc R . . C67 C -0.9181(4) 0.6666(3) -0.3078(3) 0.0746(18) Uani 1 1 d . . . H67A H -0.9639 0.6497 -0.3394 0.112 Uiso 1 1 calc R . . H67B H -0.9056 0.7079 -0.3188 0.112 Uiso 1 1 calc R . . H67C H -0.9389 0.6661 -0.2679 0.112 Uiso 1 1 calc R . . C68 C -0.4700(3) 0.7208(2) -0.2392(2) 0.0566(14) Uani 1 1 d . . . H68A H -0.4662 0.6829 -0.2611 0.085 Uiso 1 1 calc R . . H68B H -0.5315 0.7348 -0.2458 0.085 Uiso 1 1 calc R . . H68C H -0.4500 0.7147 -0.1950 0.085 Uiso 1 1 calc R . . C69 C -0.4128(4) 0.8233(2) -0.2243(2) 0.0714(18) Uani 1 1 d . . . H69A H -0.3791 0.8551 -0.2408 0.107 Uiso 1 1 calc R . . H69B H -0.3861 0.8145 -0.1817 0.107 Uiso 1 1 calc R . . H69C H -0.4742 0.8365 -0.2253 0.107 Uiso 1 1 calc R . . C70 C -0.3196(3) 0.7418(3) -0.2609(3) 0.0778(19) Uani 1 1 d . . . H70A H -0.3218 0.7073 -0.2887 0.117 Uiso 1 1 calc R . . H70B H -0.2967 0.7292 -0.2187 0.117 Uiso 1 1 calc R . . H70C H -0.2806 0.7725 -0.2739 0.117 Uiso 1 1 calc R . . C71 C -0.5786(3) 0.5562(2) -0.3245(2) 0.0559(14) Uani 1 1 d . . . H71A H -0.6315 0.5567 -0.3562 0.084 Uiso 1 1 calc R . . H71B H -0.5740 0.5942 -0.3019 0.084 Uiso 1 1 calc R . . H71C H -0.5829 0.5231 -0.2958 0.084 Uiso 1 1 calc R . . C72 C -0.4132(4) 0.5460(2) -0.3059(2) 0.0642(16) Uani 1 1 d . . . H72A H -0.4029 0.5855 -0.2867 0.096 Uiso 1 1 calc R . . H72B H -0.3625 0.5351 -0.3259 0.096 Uiso 1 1 calc R . . H72C H -0.4202 0.5163 -0.2742 0.096 Uiso 1 1 calc R . . C73 C -0.5051(4) 0.4888(2) -0.3911(3) 0.0700(17) Uani 1 1 d . . . H73A H -0.5547 0.4912 -0.4252 0.105 Uiso 1 1 calc R . . H73B H -0.5151 0.4556 -0.3638 0.105 Uiso 1 1 calc R . . H73C H -0.4500 0.4820 -0.4075 0.105 Uiso 1 1 calc R . . N1C N 0.3333(2) 0.11486(16) -0.12818(17) 0.0367(9) Uani 1 1 d . . . C111 C 0.4046(3) 0.0722(2) -0.1425(2) 0.0482(13) Uani 1 1 d . . . H11C H 0.4403 0.0596 -0.1030 0.058 Uiso 1 1 calc R . . H11D H 0.4444 0.0946 -0.1657 0.058 Uiso 1 1 calc R . . C112 C 0.3730(3) 0.0163(2) -0.1789(2) 0.0525(14) Uani 1 1 d . . . H11E H 0.3275 -0.0042 -0.1592 0.063 Uiso 1 1 calc R . . H11F H 0.3459 0.0276 -0.2213 0.063 Uiso 1 1 calc R . . C113 C 0.4489(3) -0.0247(2) -0.1813(3) 0.0640(16) Uani 1 1 d . . . H11G H 0.4278 -0.0612 -0.2038 0.096 Uiso 1 1 calc R . . H11H H 0.4762 -0.0352 -0.1393 0.096 Uiso 1 1 calc R . . H11I H 0.4927 -0.0048 -0.2024 0.096 Uiso 1 1 calc R . . C121 C 0.2733(3) 0.1327(2) -0.1868(2) 0.0440(12) Uani 1 1 d . . . H12C H 0.2274 0.1603 -0.1762 0.053 Uiso 1 1 calc R . . H12D H 0.2428 0.0964 -0.2055 0.053 Uiso 1 1 calc R . . C122 C 0.3209(3) 0.1632(3) -0.2351(2) 0.0655(16) Uani 1 1 d . . . H12E H 0.3540 0.1985 -0.2165 0.079 Uiso 1 1 calc R . . H12F H 0.3640 0.1350 -0.2486 0.079 Uiso 1 1 calc R . . C123 C 0.2540(4) 0.1827(4) -0.2908(2) 0.121(3) Uani 1 1 d . . . H12G H 0.2837 0.2080 -0.3177 0.181 Uiso 1 1 calc R . . H12H H 0.2062 0.2054 -0.2767 0.181 Uiso 1 1 calc R . . H12I H 0.2294 0.1473 -0.3136 0.181 Uiso 1 1 calc R . . C131 C 0.3789(3) 0.1694(2) -0.0964(2) 0.0427(12) Uani 1 1 d . . . H13C H 0.4106 0.1570 -0.0555 0.051 Uiso 1 1 calc R . . H13D H 0.4240 0.1836 -0.1208 0.051 Uiso 1 1 calc R . . C132 C 0.3193(3) 0.2214(2) -0.0872(2) 0.0593(15) Uani 1 1 d . . . H13E H 0.2650 0.2059 -0.0733 0.071 Uiso 1 1 calc R . . H13F H 0.3013 0.2419 -0.1271 0.071 Uiso 1 1 calc R . . C133 C 0.3632(3) 0.2664(2) -0.0403(2) 0.0572(15) Uani 1 1 d . . . H13G H 0.3236 0.3006 -0.0385 0.086 Uiso 1 1 calc R . . H13H H 0.4187 0.2802 -0.0525 0.086 Uiso 1 1 calc R . . H13I H 0.3757 0.2474 0.0004 0.086 Uiso 1 1 calc R . . C141 C 0.2771(3) 0.0848(2) -0.0866(2) 0.0411(12) Uani 1 1 d . . . H14C H 0.2306 0.1133 -0.0787 0.049 Uiso 1 1 calc R . . H14D H 0.2469 0.0502 -0.1089 0.049 Uiso 1 1 calc R . . C142 C 0.3253(4) 0.0632(3) -0.0256(3) 0.082(2) Uani 1 1 d . . . H14E H 0.3747 0.0368 -0.0327 0.099 Uiso 1 1 calc R . . H14F H 0.3509 0.0980 -0.0011 0.099 Uiso 1 1 calc R . . C143 C 0.2656(3) 0.0295(2) 0.0104(2) 0.0625(15) Uani 1 1 d . . . H14G H 0.2877 0.0334 0.0546 0.094 Uiso 1 1 calc R . . H14H H 0.2646 -0.0129 -0.0012 0.094 Uiso 1 1 calc R . . H14I H 0.2055 0.0459 0.0014 0.094 Uiso 1 1 calc R . . N2C N 0.6821(2) -0.00047(16) 0.07250(15) 0.0344(9) Uani 1 1 d . . . C211 C 0.6790(3) -0.0499(2) 0.0240(2) 0.0429(12) Uani 1 1 d . . . H21C H 0.7406 -0.0614 0.0207 0.052 Uiso 1 1 calc R . . H21D H 0.6499 -0.0854 0.0389 0.052 Uiso 1 1 calc R . . C212 C 0.6319(3) -0.0346(2) -0.0391(2) 0.0531(14) Uani 1 1 d . . . H21E H 0.6553 0.0036 -0.0529 0.064 Uiso 1 1 calc R . . H21F H 0.5679 -0.0293 -0.0380 0.064 Uiso 1 1 calc R . . C213 C 0.6448(4) -0.0836(3) -0.0840(2) 0.078(2) Uani 1 1 d . . . H21G H 0.6128 -0.0733 -0.1250 0.117 Uiso 1 1 calc R . . H21H H 0.6219 -0.1214 -0.0703 0.117 Uiso 1 1 calc R . . H21I H 0.7080 -0.0879 -0.0861 0.117 Uiso 1 1 calc R . . C221 C 0.7262(3) 0.0560(3) 0.0543(2) 0.0660(18) Uani 1 1 d . . . H22C H 0.6825 0.0772 0.0238 0.079 Uiso 1 1 calc R . . H22D H 0.7376 0.0818 0.0914 0.079 Uiso 1 1 calc R . . C222 C 0.8064(4) 0.0525(3) 0.0296(3) 0.0772(18) Uani 1 1 d . . . H22E H 0.7945 0.0369 -0.0132 0.093 Uiso 1 1 calc R . . H22F H 0.8483 0.0249 0.0546 0.093 Uiso 1 1 calc R . . C223 C 0.8485(3) 0.1182(2) 0.0301(3) 0.0713(19) Uani 1 1 d . . . H22G H 0.9010 0.1172 0.0097 0.107 Uiso 1 1 calc R . . H22H H 0.8654 0.1316 0.0728 0.107 Uiso 1 1 calc R . . H22I H 0.8048 0.1459 0.0081 0.107 Uiso 1 1 calc R . . C231 C 0.7352(3) -0.0242(2) 0.13215(19) 0.0414(12) Uani 1 1 d . . . H23C H 0.7976 -0.0290 0.1261 0.050 Uiso 1 1 calc R . . H23D H 0.7340 0.0062 0.1648 0.050 Uiso 1 1 calc R . . C232 C 0.7033(3) -0.0828(2) 0.1544(2) 0.0482(13) Uani 1 1 d . . . H23E H 0.7248 -0.1162 0.1312 0.058 Uiso 1 1 calc R . . H23F H 0.6377 -0.0837 0.1470 0.058 Uiso 1 1 calc R . . C233 C 0.7377(3) -0.0905(2) 0.2240(2) 0.0584(15) Uani 1 1 d . . . H23G H 0.7179 -0.1291 0.2380 0.088 Uiso 1 1 calc R . . H23H H 0.7146 -0.0581 0.2470 0.088 Uiso 1 1 calc R . . H23I H 0.8026 -0.0891 0.2312 0.088 Uiso 1 1 calc R . . C241 C 0.5881(3) 0.01523(19) 0.08005(19) 0.0353(11) Uani 1 1 d . . . H24C H 0.5545 -0.0224 0.0817 0.042 Uiso 1 1 calc R . . H24D H 0.5604 0.0375 0.0430 0.042 Uiso 1 1 calc R . . C242 C 0.5784(3) 0.0525(2) 0.1368(2) 0.0410(12) Uani 1 1 d . . . H24E H 0.6165 0.0885 0.1385 0.049 Uiso 1 1 calc R . . H24F H 0.5971 0.0287 0.1746 0.049 Uiso 1 1 calc R . . C243 C 0.4812(3) 0.0712(2) 0.1331(2) 0.0508(13) Uani 1 1 d . . . H24G H 0.4734 0.0922 0.1711 0.076 Uiso 1 1 calc R . . H24H H 0.4434 0.0356 0.1281 0.076 Uiso 1 1 calc R . . H24I H 0.4648 0.0980 0.0978 0.076 Uiso 1 1 calc R . . N3C N 0.1131(2) 0.41348(16) 0.36127(17) 0.0392(9) Uani 1 1 d . . . C311 C 0.0862(3) 0.3498(2) 0.3705(2) 0.0525(14) Uani 1 1 d . . . H31D H 0.0566 0.3340 0.3304 0.063 Uiso 1 1 calc R . . H31E H 0.0419 0.3498 0.3988 0.063 Uiso 1 1 calc R . . C312 C 0.1600(3) 0.3072(2) 0.3959(3) 0.0528(14) Uani 1 1 d . . . H31F H 0.1829 0.3176 0.4394 0.063 Uiso 1 1 calc R . . H31G H 0.2093 0.3109 0.3719 0.063 Uiso 1 1 calc R . . C313 C 0.1253(4) 0.2430(2) 0.3923(3) 0.082(2) Uani 1 1 d . . . H31H H 0.1734 0.2156 0.4085 0.122 Uiso 1 1 calc R . . H31I H 0.1028 0.2329 0.3493 0.122 Uiso 1 1 calc R . . H31J H 0.0773 0.2394 0.4168 0.122 Uiso 1 1 calc R . . C321 C 0.1668(3) 0.4179(2) 0.3095(2) 0.0437(12) Uani 1 1 d . . . H32D H 0.2187 0.3912 0.3194 0.052 Uiso 1 1 calc R . . H32E H 0.1896 0.4594 0.3089 0.052 Uiso 1 1 calc R . . C322 C 0.1206(4) 0.4028(2) 0.2445(2) 0.0615(15) Uani 1 1 d . . . H32F H 0.1050 0.3597 0.2417 0.074 Uiso 1 1 calc R . . H32G H 0.0656 0.4265 0.2342 0.074 Uiso 1 1 calc R . . C323 C 0.2038(4) 0.4604(3) 0.5281(2) 0.084(2) Uani 1 1 d . . . H32H H 0.1831 0.4576 0.5680 0.125 Uiso 1 1 calc R . . H32I H 0.2189 0.5021 0.5203 0.125 Uiso 1 1 calc R . . H32J H 0.2563 0.4351 0.5286 0.125 Uiso 1 1 calc R . . C331 C 0.1728(3) 0.4375(2) 0.4179(2) 0.0423(12) Uani 1 1 d . . . H33D H 0.1913 0.4787 0.4090 0.051 Uiso 1 1 calc R . . H33E H 0.2268 0.4125 0.4258 0.051 Uiso 1 1 calc R . . C332 C 0.1302(4) 0.4391(2) 0.4768(2) 0.0622(16) Uani 1 1 d . . . H33F H 0.0794 0.4671 0.4720 0.075 Uiso 1 1 calc R . . H33G H 0.1091 0.3987 0.4863 0.075 Uiso 1 1 calc R . . C333 C 0.1842(4) 0.4176(3) 0.2002(2) 0.0806(19) Uani 1 1 d . . . H33H H 0.1581 0.4053 0.1584 0.121 Uiso 1 1 calc R . . H33I H 0.2401 0.3961 0.2127 0.121 Uiso 1 1 calc R . . H33J H 0.1955 0.4608 0.2009 0.121 Uiso 1 1 calc R . . C341 C 0.0276(3) 0.4497(2) 0.3469(2) 0.0446(12) Uani 1 1 d . . . H34C H -0.0105 0.4306 0.3116 0.054 Uiso 1 1 calc R . . H34D H -0.0039 0.4469 0.3829 0.054 Uiso 1 1 calc R . . C342 C 0.0371(3) 0.5140(2) 0.3322(2) 0.0438(12) Uani 1 1 d . . . H34E H 0.0689 0.5181 0.2965 0.053 Uiso 1 1 calc R . . H34F H 0.0719 0.5347 0.3679 0.053 Uiso 1 1 calc R . . C343 C -0.0552(3) 0.5422(2) 0.3170(2) 0.0600(15) Uani 1 1 d . . . H34G H -0.0493 0.5848 0.3075 0.090 Uiso 1 1 calc R . . H34H H -0.0862 0.5381 0.3526 0.090 Uiso 1 1 calc R . . H34I H -0.0890 0.5219 0.2813 0.090 Uiso 1 1 calc R . . N4C N -0.1429(4) 0.4998(2) 0.5760(2) 0.119(3) Uani 1 1 d D . . C411 C -0.0528(3) 0.4623(2) 0.5842(2) 0.0639(16) Uani 1 1 d D . . H41C H -0.0531 0.4374 0.5469 0.077 Uiso 1 1 calc R . . H41D H -0.0031 0.4910 0.5859 0.077 Uiso 1 1 calc R . . C412 C -0.0348(4) 0.4242(3) 0.6367(3) 0.0761(19) Uani 1 1 d . . . H41E H -0.0784 0.3911 0.6332 0.091 Uiso 1 1 calc R . . H41F H -0.0394 0.4471 0.6746 0.091 Uiso 1 1 calc R . . C413 C 0.0582(4) 0.3989(3) 0.6402(3) 0.082(2) Uani 1 1 d . . . H41G H 0.0714 0.3726 0.6763 0.123 Uiso 1 1 calc R . . H41H H 0.1011 0.4318 0.6439 0.123 Uiso 1 1 calc R . . H41I H 0.0621 0.3759 0.6028 0.123 Uiso 1 1 calc R . . C421 C -0.1421(5) 0.5242(3) 0.5108(3) 0.172(5) Uani 1 1 d D . . H42C H -0.0819 0.5394 0.5082 0.207 Uiso 1 1 calc R . . H42D H -0.1547 0.4910 0.4810 0.207 Uiso 1 1 calc R . . C422 C -0.2047(8) 0.5713(5) 0.4934(5) 0.422(16) Uani 1 1 d D . . H42E H -0.2140 0.5944 0.5303 0.506 Uiso 1 1 calc R . . H42F H -0.2622 0.5541 0.4744 0.506 Uiso 1 1 calc R . . C423 C -0.1696(5) 0.6125(4) 0.4475(4) 0.147(4) Uani 1 1 d D . . H42G H -0.2179 0.6378 0.4270 0.220 Uiso 1 1 calc R . . H42H H -0.1459 0.5884 0.4166 0.220 Uiso 1 1 calc R . . H42I H -0.1226 0.6379 0.4694 0.220 Uiso 1 1 calc R . . C431 C -0.2126(4) 0.4642(3) 0.5834(4) 0.242(8) Uani 1 1 d D . . H43A H -0.2634 0.4906 0.5874 0.290 Uiso 1 1 calc R . . H43B H -0.1970 0.4426 0.6229 0.290 Uiso 1 1 calc R . . C432 C -0.2431(8) 0.4192(4) 0.5347(5) 0.220(6) Uani 1 1 d D . . H43C H -0.1931 0.3923 0.5299 0.264 Uiso 1 1 calc R . . H43G H -0.2613 0.4401 0.4950 0.264 Uiso 1 1 calc R . . C433 C -0.3186(5) 0.3824(4) 0.5489(8) 0.437(15) Uani 1 1 d D . . H43D H -0.3360 0.3536 0.5155 0.655 Uiso 1 1 calc R . . H43E H -0.3688 0.4086 0.5527 0.655 Uiso 1 1 calc R . . H43F H -0.3007 0.3609 0.5877 0.655 Uiso 1 1 calc R . . C441 C -0.1203(5) 0.5517(3) 0.6185(4) 0.257(9) Uani 1 1 d D . . H44A H -0.0554 0.5533 0.6314 0.309 Uiso 1 1 calc R . . H44B H -0.1387 0.5893 0.5961 0.309 Uiso 1 1 calc R . . C442 C -0.1629(10) 0.5481(4) 0.6727(4) 0.361(13) Uani 1 1 d D . . H44C H -0.1324 0.5178 0.7014 0.433 Uiso 1 1 calc R . . H44D H -0.2253 0.5354 0.6606 0.433 Uiso 1 1 calc R . . C443 C -0.1597(6) 0.6087(4) 0.7046(4) 0.186(6) Uani 1 1 d D . . H44E H -0.2187 0.6270 0.6973 0.279 Uiso 1 1 calc R . . H44F H -0.1176 0.6348 0.6882 0.279 Uiso 1 1 calc R . . H44G H -0.1409 0.6033 0.7491 0.279 Uiso 1 1 calc R . . O1S O 0.7222(3) 0.04745(16) 0.6515(2) 0.0796(13) Uani 1 1 d D . . N1S N 0.5913(5) 0.0360(3) 0.6009(3) 0.124(3) Uani 1 1 d D . . C1S C 0.6454(5) 0.0274(4) 0.6449(5) 0.159(5) Uani 1 1 d D . . C2S C 0.6007(5) -0.0136(3) 0.6893(3) 0.090(2) Uani 1 1 d D . . H2SA H 0.5414 0.0017 0.6921 0.135 Uiso 1 1 calc R . . H2SB H 0.6368 -0.0135 0.7304 0.135 Uiso 1 1 calc R . . H2SC H 0.5961 -0.0546 0.6732 0.135 Uiso 1 1 calc R . . C3S C 0.4999(4) 0.0156(3) 0.5807(3) 0.085(2) Uani 1 1 d D . . H3SA H 0.4959 -0.0274 0.5885 0.127 Uiso 1 1 calc R . . H3SB H 0.4829 0.0234 0.5366 0.127 Uiso 1 1 calc R . . H3SC H 0.4599 0.0373 0.6037 0.127 Uiso 1 1 calc R . . C4S C 0.6305(4) 0.0786(3) 0.5466(3) 0.095(2) Uani 1 1 d . . . H4SA H 0.6842 0.0996 0.5655 0.142 Uiso 1 1 calc R . . H4SB H 0.5854 0.1079 0.5297 0.142 Uiso 1 1 calc R . . H4SC H 0.6443 0.0527 0.5134 0.142 Uiso 1 1 calc R . . O2S O -0.1322(3) 0.48644(17) 0.16782(17) 0.0668(11) Uani 1 1 d . . . N2S N -0.0244(4) 0.4991(3) 0.1140(2) 0.0846(17) Uani 1 1 d . . . C5S C -0.0879(4) 0.4739(3) 0.1279(4) 0.091(3) Uani 1 1 d . . . C6S C -0.1127(4) 0.4156(2) 0.0856(3) 0.0696(17) Uani 1 1 d . . . H6SA H -0.1066 0.4248 0.0429 0.104 Uiso 1 1 calc R . . H6SB H -0.1739 0.4037 0.0875 0.104 Uiso 1 1 calc R . . H6SC H -0.0726 0.3827 0.1008 0.104 Uiso 1 1 calc R . . C7S C 0.0319(3) 0.4879(2) 0.0684(2) 0.0572(14) Uani 1 1 d . . . H7SA H 0.0148 0.4500 0.0472 0.086 Uiso 1 1 calc R . . H7SB H 0.0937 0.4854 0.0886 0.086 Uiso 1 1 calc R . . H7SC H 0.0256 0.5206 0.0383 0.086 Uiso 1 1 calc R . . C8S C 0.0026(4) 0.5574(2) 0.1544(2) 0.0694(18) Uani 1 1 d . . . H8SA H -0.0448 0.5675 0.1778 0.104 Uiso 1 1 calc R . . H8SB H 0.0117 0.5908 0.1272 0.104 Uiso 1 1 calc R . . H8SC H 0.0575 0.5497 0.1829 0.104 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 0.0271(3) 0.0232(3) 0.0279(3) 0.0009(3) 0.0026(2) 0.0020(3) Co2 0.0250(3) 0.0266(3) 0.0328(3) 0.0018(3) 0.0022(2) -0.0023(3) Cl1 0.0265(5) 0.0300(6) 0.0292(5) 0.0004(4) 0.0037(4) -0.0023(4) O1 0.0364(18) 0.0352(18) 0.060(2) -0.0094(16) 0.0111(16) -0.0116(15) O2 0.0411(19) 0.049(2) 0.0400(19) 0.0074(15) 0.0121(15) 0.0254(16) O3 0.0259(16) 0.0439(19) 0.0398(18) 0.0010(15) 0.0057(14) 0.0060(14) O4 0.0311(17) 0.0310(17) 0.054(2) 0.0074(15) 0.0050(15) -0.0071(14) N1 0.0367(19) 0.0257(18) 0.0324(19) 0.0004(18) 0.0085(16) 0.0068(18) N2 0.0251(19) 0.034(2) 0.042(2) 0.0029(17) 0.0030(17) 0.0000(16) N3 0.0252(18) 0.031(2) 0.033(2) -0.0024(17) 0.0107(15) 0.0008(17) N4 0.045(2) 0.033(2) 0.024(2) -0.0053(16) 0.0106(18) 0.0006(18) N5 0.0214(18) 0.038(2) 0.038(2) 0.0071(18) -0.0005(16) -0.0026(16) N6 0.027(2) 0.032(2) 0.042(2) 0.0030(18) -0.0019(17) 0.0005(16) N7 0.033(2) 0.028(2) 0.039(2) -0.0067(18) 0.0089(18) -0.0031(18) N8 0.037(3) 0.052(3) 0.026(2) 0.0106(18) 0.011(2) 0.017(2) N9 0.032(2) 0.041(2) 0.032(2) -0.0024(19) 0.0040(18) 0.006(2) N10 0.032(2) 0.033(2) 0.047(2) 0.0063(19) 0.0069(19) -0.0086(19) N11 0.0291(18) 0.0307(19) 0.0291(18) 0.0038(17) 0.0043(15) 0.0018(18) N12 0.0259(18) 0.030(2) 0.0309(19) 0.0043(16) -0.0004(15) -0.0035(16) C1 0.041(3) 0.029(2) 0.048(3) 0.006(2) 0.021(2) -0.001(2) C2 0.036(3) 0.025(2) 0.045(3) 0.000(2) 0.012(2) 0.0010(19) C3 0.032(3) 0.030(3) 0.046(3) -0.008(2) 0.006(2) -0.001(2) C4 0.036(3) 0.033(3) 0.045(3) -0.014(2) 0.017(2) -0.007(2) C5 0.033(3) 0.040(3) 0.035(3) -0.002(2) 0.012(2) 0.008(2) C6 0.044(3) 0.032(3) 0.034(3) -0.003(2) 0.005(2) 0.013(2) C7 0.040(3) 0.022(2) 0.043(3) 0.002(2) 0.012(2) 0.001(2) C8 0.040(3) 0.036(3) 0.029(2) 0.005(2) 0.009(2) 0.005(2) C9 0.043(3) 0.046(3) 0.027(2) 0.001(2) 0.003(2) 0.007(2) C10 0.036(2) 0.039(3) 0.026(2) -0.001(2) 0.0063(18) -0.003(2) C11 0.038(3) 0.052(3) 0.029(2) 0.006(2) -0.003(2) 0.005(2) C12 0.036(3) 0.040(3) 0.029(2) 0.003(2) 0.002(2) -0.002(2) C13 0.040(3) 0.040(3) 0.033(2) 0.003(2) -0.006(2) 0.000(2) C14 0.036(3) 0.050(3) 0.045(3) 0.005(3) 0.000(2) 0.001(3) C15 0.040(3) 0.034(3) 0.037(3) 0.011(2) 0.007(2) -0.002(2) C16 0.026(2) 0.026(2) 0.038(3) 0.002(2) 0.001(2) -0.0013(19) C17 0.033(2) 0.037(3) 0.029(2) 0.0017(19) 0.0036(19) 0.004(2) C18 0.032(3) 0.039(3) 0.059(3) 0.000(2) -0.015(2) -0.001(2) C19 0.035(3) 0.045(3) 0.056(3) 0.007(3) -0.003(2) -0.013(2) C20 0.028(2) 0.032(3) 0.039(3) 0.000(2) 0.004(2) -0.002(2) C21 0.034(3) 0.026(2) 0.048(3) 0.005(2) 0.010(2) 0.002(2) C22 0.036(3) 0.038(3) 0.049(3) -0.006(2) 0.012(2) -0.002(2) C23 0.040(3) 0.057(3) 0.052(3) -0.014(3) 0.010(3) -0.009(3) C24 0.078(4) 0.040(3) 0.069(4) -0.008(3) 0.029(3) 0.008(3) C25 0.048(3) 0.062(3) 0.028(3) 0.005(2) 0.006(2) 0.008(3) C26 0.070(4) 0.047(3) 0.040(3) 0.010(2) 0.015(3) 0.010(3) C27 0.056(3) 0.056(3) 0.060(4) -0.007(3) 0.012(3) -0.007(3) C28 0.040(3) 0.035(3) 0.038(3) 0.005(2) 0.003(2) 0.006(2) C29 0.038(3) 0.048(3) 0.036(3) 0.000(2) 0.002(2) 0.009(2) C30 0.037(3) 0.046(3) 0.046(3) 0.010(2) 0.009(2) -0.006(2) C31 0.044(3) 0.033(3) 0.053(3) 0.003(2) -0.007(2) 0.002(2) C32 0.053(3) 0.048(3) 0.038(3) 0.012(2) 0.006(2) -0.002(2) C33 0.056(3) 0.034(3) 0.052(3) 0.001(2) 0.008(3) 0.002(2) Co11 0.0422(4) 0.0279(3) 0.0254(3) -0.0026(3) 0.0023(3) -0.0026(3) Co12 0.0407(4) 0.0362(4) 0.0325(3) 0.0032(3) 0.0089(3) 0.0023(3) Cl11 0.0369(6) 0.0340(6) 0.0261(5) -0.0006(5) 0.0046(4) 0.0019(5) O41 0.042(2) 0.051(2) 0.061(2) -0.0195(18) -0.0100(17) 0.0117(17) O42 0.066(2) 0.051(2) 0.0374(19) 0.0048(16) 0.0003(17) -0.0235(19) O43 0.043(2) 0.054(2) 0.069(2) -0.0037(19) 0.0016(18) -0.0153(18) O44 0.054(2) 0.051(2) 0.062(2) 0.0077(18) 0.0171(19) 0.0165(18) N41 0.048(2) 0.031(2) 0.030(2) -0.0027(18) -0.0007(18) -0.0104(19) N42 0.042(2) 0.055(3) 0.052(3) 0.021(2) 0.012(2) 0.010(2) N43 0.037(2) 0.039(2) 0.031(2) -0.0105(19) -0.0066(16) -0.0011(19) N44 0.060(3) 0.037(2) 0.0157(19) -0.0054(16) 0.0004(18) -0.0093(19) N45 0.040(2) 0.040(2) 0.051(3) 0.0030(19) 0.011(2) -0.0062(18) N46 0.048(3) 0.059(3) 0.037(2) 0.002(2) 0.022(2) 0.014(2) N47 0.041(3) 0.056(3) 0.062(3) -0.037(2) -0.017(2) 0.015(2) N48 0.054(3) 0.057(3) 0.030(2) 0.002(2) 0.004(2) -0.022(2) N49 0.047(3) 0.059(3) 0.038(2) -0.011(2) 0.006(2) -0.012(2) N50 0.060(3) 0.044(3) 0.050(3) 0.016(2) 0.021(2) 0.022(2) N51 0.042(2) 0.035(2) 0.032(2) 0.0036(17) 0.0026(17) -0.0053(18) N52 0.050(2) 0.050(2) 0.028(2) 0.0053(19) 0.0098(18) -0.015(2) C41 0.054(3) 0.047(3) 0.036(3) -0.004(2) -0.014(2) 0.006(3) C42 0.052(3) 0.053(3) 0.051(3) -0.012(3) -0.018(2) 0.005(3) C43 0.039(3) 0.042(3) 0.048(3) -0.008(2) -0.003(2) 0.004(2) C44 0.036(3) 0.053(3) 0.063(4) -0.017(3) -0.017(3) 0.010(3) C45 0.059(3) 0.062(3) 0.020(2) -0.012(2) 0.003(2) -0.020(3) C46 0.068(4) 0.041(3) 0.037(3) 0.001(2) -0.001(3) -0.016(3) C47 0.051(3) 0.039(3) 0.027(3) -0.002(2) 0.002(2) -0.004(2) C48 0.049(3) 0.046(3) 0.020(2) -0.005(2) 0.002(2) 0.004(2) C49 0.058(3) 0.041(3) 0.025(2) 0.005(2) -0.001(2) -0.006(2) C50 0.054(3) 0.052(3) 0.025(2) 0.006(2) 0.006(2) -0.015(3) C51 0.087(4) 0.139(6) 0.019(3) 0.011(3) 0.006(3) -0.054(4) C52 0.081(4) 0.112(5) 0.030(3) 0.000(3) 0.017(3) -0.043(4) C53 0.113(6) 0.295(12) 0.034(3) -0.004(6) 0.015(4) -0.121(7) C54 0.354(15) 0.204(10) 0.095(6) -0.081(6) 0.144(8) -0.222(11) C55 0.045(3) 0.046(3) 0.076(4) 0.024(3) 0.020(3) 0.001(3) C56 0.040(3) 0.040(3) 0.050(3) -0.001(2) 0.013(3) -0.003(2) C57 0.042(3) 0.050(3) 0.040(3) -0.005(2) -0.003(2) 0.004(3) C58 0.368(17) 0.269(14) 0.44(2) 0.294(15) 0.381(17) 0.270(14) C59 0.074(4) 0.056(3) 0.055(3) 0.009(3) 0.033(3) 0.017(3) C60 0.041(3) 0.055(3) 0.036(3) 0.003(3) 0.008(2) 0.009(3) C61 0.067(4) 0.038(3) 0.041(3) 0.005(2) 0.009(3) 0.014(3) C62 0.071(4) 0.092(5) 0.081(4) -0.056(4) -0.030(3) 0.026(4) C63 0.079(4) 0.091(5) 0.059(4) -0.021(3) -0.017(3) 0.048(4) C64 0.080(5) 0.057(4) 0.128(6) -0.029(4) -0.042(4) -0.007(4) C65 0.058(3) 0.066(4) 0.036(3) -0.003(3) 0.004(3) 0.005(3) C66 0.078(4) 0.063(4) 0.038(3) 0.012(3) 0.012(3) -0.019(3) C67 0.065(4) 0.088(5) 0.066(4) -0.031(3) -0.004(3) 0.017(4) C68 0.071(4) 0.059(4) 0.037(3) -0.002(3) 0.000(3) -0.005(3) C69 0.102(5) 0.063(4) 0.045(3) -0.015(3) -0.001(3) -0.011(4) C70 0.042(3) 0.089(4) 0.103(5) 0.030(4) 0.013(3) 0.018(3) C71 0.078(4) 0.047(3) 0.048(3) 0.008(3) 0.024(3) -0.002(3) C72 0.075(4) 0.061(4) 0.053(4) 0.023(3) 0.000(3) 0.007(3) C73 0.100(5) 0.034(3) 0.079(4) -0.011(3) 0.021(4) 0.014(3) N1C 0.027(2) 0.039(2) 0.045(2) -0.0142(18) 0.0081(18) -0.0010(17) C111 0.032(3) 0.062(3) 0.051(3) -0.019(3) 0.009(2) -0.003(2) C112 0.045(3) 0.061(4) 0.052(3) -0.020(3) 0.010(3) -0.005(3) C113 0.051(3) 0.058(4) 0.080(4) -0.033(3) 0.002(3) 0.003(3) C121 0.031(3) 0.059(3) 0.044(3) -0.008(3) 0.010(2) -0.004(2) C122 0.051(3) 0.090(4) 0.057(4) 0.010(3) 0.012(3) 0.003(3) C123 0.088(5) 0.238(10) 0.036(4) 0.040(5) 0.010(4) -0.007(6) C131 0.030(2) 0.041(3) 0.057(3) -0.008(2) 0.006(2) -0.014(2) C132 0.035(3) 0.058(4) 0.082(4) -0.027(3) 0.000(3) 0.002(3) C133 0.035(3) 0.050(3) 0.084(4) -0.022(3) 0.001(3) -0.001(3) C141 0.040(3) 0.042(3) 0.043(3) -0.012(2) 0.013(2) -0.012(2) C142 0.072(4) 0.091(5) 0.079(5) 0.048(4) 0.002(4) -0.017(4) C143 0.063(4) 0.064(4) 0.059(4) 0.005(3) 0.007(3) -0.005(3) N2C 0.032(2) 0.042(2) 0.029(2) 0.0009(17) 0.0010(17) -0.0121(18) C211 0.032(3) 0.051(3) 0.044(3) -0.006(2) 0.000(2) 0.000(2) C212 0.062(3) 0.062(4) 0.033(3) 0.001(3) 0.003(3) -0.029(3) C213 0.064(4) 0.122(5) 0.042(3) -0.023(3) -0.009(3) 0.039(4) C221 0.047(3) 0.090(4) 0.056(4) 0.022(3) -0.006(3) -0.046(3) C222 0.075(4) 0.066(4) 0.088(5) 0.018(4) 0.006(4) 0.020(4) C223 0.028(3) 0.035(3) 0.149(6) 0.040(3) 0.009(3) -0.005(2) C231 0.032(3) 0.059(3) 0.032(3) 0.004(2) 0.000(2) 0.006(2) C232 0.043(3) 0.051(3) 0.047(3) 0.007(3) -0.005(2) -0.001(3) C233 0.067(4) 0.063(4) 0.044(3) 0.011(3) 0.005(3) 0.011(3) C241 0.036(3) 0.032(3) 0.034(3) 0.009(2) -0.005(2) -0.004(2) C242 0.052(3) 0.036(3) 0.034(3) -0.005(2) 0.003(2) -0.006(2) C243 0.057(3) 0.051(3) 0.042(3) -0.007(2) -0.001(3) 0.007(3) N3C 0.032(2) 0.032(2) 0.052(3) -0.0017(18) 0.0025(19) -0.0017(17) C311 0.046(3) 0.031(3) 0.077(4) -0.003(3) 0.001(3) -0.007(2) C312 0.041(3) 0.044(3) 0.073(4) 0.007(3) 0.007(3) 0.002(2) C313 0.061(4) 0.044(4) 0.133(6) 0.005(4) -0.004(4) -0.003(3) C321 0.040(3) 0.046(3) 0.044(3) -0.009(2) 0.004(2) 0.013(2) C322 0.076(4) 0.049(3) 0.056(4) -0.014(3) -0.001(3) 0.003(3) C323 0.141(6) 0.074(4) 0.032(3) 0.008(3) 0.006(4) -0.002(4) C331 0.051(3) 0.034(3) 0.041(3) -0.004(2) 0.004(2) -0.009(2) C332 0.098(5) 0.048(3) 0.043(3) -0.002(3) 0.018(3) -0.017(3) C333 0.123(6) 0.075(4) 0.045(4) -0.007(3) 0.017(4) -0.002(4) C341 0.035(3) 0.036(3) 0.061(3) -0.004(2) 0.001(2) 0.004(2) C342 0.046(3) 0.039(3) 0.045(3) -0.009(2) 0.001(2) -0.012(2) C343 0.063(4) 0.035(3) 0.079(4) -0.006(3) 0.001(3) 0.008(3) N4C 0.067(4) 0.077(4) 0.190(7) 0.075(5) -0.051(4) -0.043(3) C411 0.047(3) 0.067(4) 0.078(4) -0.014(3) 0.010(3) -0.016(3) C412 0.110(6) 0.052(4) 0.058(4) 0.011(3) -0.011(4) -0.009(4) C413 0.054(4) 0.063(4) 0.114(5) 0.001(4) -0.031(4) 0.008(3) C421 0.224(12) 0.110(7) 0.149(9) 0.029(7) -0.077(8) -0.029(7) C422 0.86(5) 0.186(16) 0.238(17) 0.096(13) 0.14(2) 0.18(2) C423 0.129(7) 0.196(10) 0.136(7) 0.086(7) 0.086(6) 0.085(7) C431 0.141(11) 0.180(14) 0.42(3) 0.099(15) 0.089(14) 0.073(11) C432 0.303(16) 0.095(8) 0.277(15) -0.053(8) 0.092(13) -0.058(9) C433 0.159(10) 0.053(6) 1.18(5) -0.097(14) 0.358(19) -0.015(6) C441 0.104(9) 0.193(14) 0.49(3) 0.112(16) 0.084(13) -0.036(9) C442 0.217(19) 0.44(4) 0.41(3) 0.17(3) 0.010(19) 0.09(2) C443 0.100(7) 0.104(7) 0.374(17) 0.088(9) 0.101(9) 0.058(6) O1S 0.051(2) 0.046(2) 0.132(4) -0.017(2) -0.013(3) 0.007(2) N1S 0.106(6) 0.099(5) 0.148(7) -0.073(5) -0.037(5) 0.038(5) C1S 0.098(8) 0.104(7) 0.254(14) -0.128(9) -0.036(9) 0.048(6) C2S 0.133(7) 0.080(5) 0.065(4) -0.006(4) 0.040(4) -0.027(5) C3S 0.060(4) 0.101(5) 0.085(5) 0.000(4) -0.015(4) -0.026(4) C4S 0.094(5) 0.072(5) 0.109(5) 0.054(4) -0.015(4) -0.016(4) O2S 0.062(3) 0.070(3) 0.074(3) 0.006(2) 0.029(2) 0.011(2) N2S 0.062(4) 0.114(5) 0.079(4) 0.042(4) 0.014(3) 0.027(3) C5S 0.047(4) 0.098(6) 0.133(7) 0.070(5) 0.030(4) 0.038(4) C6S 0.074(4) 0.042(3) 0.083(4) -0.007(3) -0.016(3) -0.011(3) C7S 0.063(4) 0.065(4) 0.046(3) 0.005(3) 0.015(3) 0.002(3) C8S 0.080(4) 0.037(3) 0.078(4) -0.024(3) -0.029(3) 0.002(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 N4 1.994(4) . ? Co1 N3 1.996(3) . ? Co1 N11 2.008(3) . ? Co1 N1 2.230(3) . ? Co1 Cl1 2.5612(11) . ? Co2 N12 1.982(3) . ? Co2 N6 1.982(4) . ? Co2 N5 2.009(4) . ? Co2 N2 2.271(3) . ? Co2 Cl1 2.5481(11) . ? O1 C3 1.249(5) . ? O2 C7 1.255(5) . ? O3 C16 1.241(4) . ? O4 C20 1.262(5) . ? N1 C5 1.465(5) . ? N1 C1 1.469(5) . ? N1 C9 1.481(5) . ? N2 C14 1.465(5) . ? N2 C13 1.470(5) . ? N2 C18 1.484(5) . ? N3 C3 1.373(5) . ? N3 C2 1.462(5) . ? N4 C7 1.365(5) . ? N4 C6 1.468(5) . ? N5 C16 1.345(5) . ? N5 C15 1.455(5) . ? N6 C20 1.373(5) . ? N6 C19 1.478(5) . ? N7 C3 1.372(5) . ? N7 C4 1.477(5) . ? N7 H7N 0.90(4) . ? N8 C7 1.374(5) . ? N8 C8 1.459(5) . ? N8 H8N 0.76(4) . ? N9 C16 1.372(5) . ? N9 C17 1.463(5) . ? N9 H9N 0.71(4) . ? N10 C20 1.367(5) . ? N10 C21 1.492(5) . ? N10 H10N 0.87(4) . ? N11 C10 1.350(4) . ? N11 N12 1.361(4) . ? N12 C12 1.352(5) . ? C1 C2 1.524(6) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C4 C24 1.507(6) . ? C4 C22 1.515(5) . ? C4 C23 1.549(6) . ? C5 C6 1.540(6) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C8 C26 1.497(6) . ? C8 C25 1.523(6) . ? C8 C27 1.525(6) . ? C9 C10 1.494(5) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.389(5) . ? C11 C12 1.372(6) . ? C11 H11 0.9500 . ? C12 C13 1.523(6) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.540(6) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C17 C30 1.524(5) . ? C17 C29 1.526(5) . ? C17 C28 1.527(5) . ? C18 C19 1.511(6) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C21 C32 1.507(6) . ? C21 C31 1.527(6) . ? C21 C33 1.540(6) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? Co11 N44 1.981(4) . ? Co11 N43 1.993(4) . ? Co11 N51 2.009(4) . ? Co11 N41 2.229(3) . ? Co11 Cl11 2.5817(12) . ? Co12 N46 1.994(4) . ? Co12 N52 1.997(4) . ? Co12 N45 1.998(4) . ? Co12 N42 2.238(4) . ? Co12 Cl11 2.5897(12) . ? O41 C43 1.245(5) . ? O42 C47 1.259(5) . ? O43 C56 1.255(5) . ? O44 C60 1.241(5) . ? N41 C41 1.464(5) . ? N41 C45 1.473(5) . ? N41 C49 1.482(5) . ? N42 C58 1.344(8) . ? N42 C54 1.355(7) . ? N42 C53 1.409(7) . ? N43 C43 1.352(5) . ? N43 C42 1.480(5) . ? N44 C47 1.347(5) . ? N44 C46 1.470(5) . ? N45 C56 1.350(6) . ? N45 C55 1.479(5) . ? N46 C60 1.353(6) . ? N46 C59 1.478(5) . ? N47 C43 1.380(6) . ? N47 C44 1.479(6) . ? N47 H47N 0.61(5) . ? N48 C47 1.381(5) . ? N48 C48 1.470(5) . ? N48 H48N 0.91(4) . ? N49 C56 1.370(6) . ? N49 C57 1.468(6) . ? N49 H49N 0.62(5) . ? N50 C60 1.353(6) . ? N50 C61 1.490(6) . ? N50 H50N 0.92(5) . ? N51 C50 1.333(5) . ? N51 N52 1.351(5) . ? N52 C52 1.330(5) . ? C41 C42 1.517(6) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C44 C63 1.511(7) . ? C44 C64 1.518(7) . ? C44 C62 1.534(6) . ? C45 C46 1.512(6) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C48 C67 1.515(6) . ? C48 C66 1.515(6) . ? C48 C65 1.534(6) . ? C49 C50 1.489(6) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.368(6) . ? C51 C52 1.381(7) . ? C51 H51 0.9500 . ? C52 C53 1.514(7) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.452(8) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C57 C70 1.510(6) . ? C57 C68 1.519(6) . ? C57 C69 1.520(6) . ? C58 C59 1.417(9) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C61 C71 1.496(6) . ? C61 C73 1.538(6) . ? C61 C72 1.547(6) . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? N1C C141 1.508(5) . ? N1C C121 1.512(5) . ? N1C C111 1.517(5) . ? N1C C131 1.519(5) . ? C111 C112 1.520(6) . ? C111 H11C 0.9900 . ? C111 H11D 0.9900 . ? C112 C113 1.486(6) . ? C112 H11E 0.9900 . ? C112 H11F 0.9900 . ? C113 H11G 0.9800 . ? C113 H11H 0.9800 . ? C113 H11I 0.9800 . ? C121 C122 1.538(6) . ? C121 H12C 0.9900 . ? C121 H12D 0.9900 . ? C122 C123 1.529(7) . ? C122 H12E 0.9900 . ? C122 H12F 0.9900 . ? C123 H12G 0.9800 . ? C123 H12H 0.9800 . ? C123 H12I 0.9800 . ? C131 C132 1.510(6) . ? C131 H13C 0.9900 . ? C131 H13D 0.9900 . ? C132 C133 1.517(6) . ? C132 H13E 0.9900 . ? C132 H13F 0.9900 . ? C133 H13G 0.9800 . ? C133 H13H 0.9800 . ? C133 H13I 0.9800 . ? C141 C142 1.504(6) . ? C141 H14C 0.9900 . ? C141 H14D 0.9900 . ? C142 C143 1.501(7) . ? C142 H14E 0.9900 . ? C142 H14F 0.9900 . ? C143 H14G 0.9800 . ? C143 H14H 0.9800 . ? C143 H14I 0.9800 . ? N2C C221 1.513(6) . ? N2C C241 1.514(5) . ? N2C C231 1.523(5) . ? N2C C211 1.530(5) . ? C211 C212 1.497(6) . ? C211 H21C 0.9900 . ? C211 H21D 0.9900 . ? C212 C213 1.506(7) . ? C212 H21E 0.9900 . ? C212 H21F 0.9900 . ? C213 H21G 0.9800 . ? C213 H21H 0.9800 . ? C213 H21I 0.9800 . ? C221 C222 1.421(7) . ? C221 H22C 0.9900 . ? C221 H22D 0.9900 . ? C222 C223 1.602(7) . ? C222 H22E 0.9900 . ? C222 H22F 0.9900 . ? C223 H22G 0.9800 . ? C223 H22H 0.9800 . ? C223 H22I 0.9800 . ? C231 C232 1.505(6) . ? C231 H23C 0.9900 . ? C231 H23D 0.9900 . ? C232 C233 1.547(6) . ? C232 H23E 0.9900 . ? C232 H23F 0.9900 . ? C233 H23G 0.9800 . ? C233 H23H 0.9800 . ? C233 H23I 0.9800 . ? C241 C242 1.526(6) . ? C241 H24C 0.9900 . ? C241 H24D 0.9900 . ? C242 C243 1.533(6) . ? C242 H24E 0.9900 . ? C242 H24F 0.9900 . ? C243 H24G 0.9800 . ? C243 H24H 0.9800 . ? C243 H24I 0.9800 . ? N3C C311 1.504(5) . ? N3C C321 1.507(5) . ? N3C C331 1.520(5) . ? N3C C341 1.528(5) . ? C311 C312 1.514(6) . ? C311 H31D 0.9900 . ? C311 H31E 0.9900 . ? C312 C313 1.526(6) . ? C312 H31F 0.9900 . ? C312 H31G 0.9900 . ? C313 H31H 0.9800 . ? C313 H31I 0.9800 . ? C313 H31J 0.9800 . ? C321 C322 1.527(6) . ? C321 H32D 0.9900 . ? C321 H32E 0.9900 . ? C322 C333 1.518(7) . ? C322 H32F 0.9900 . ? C322 H32G 0.9900 . ? C323 C332 1.536(7) . ? C323 H32H 0.9800 . ? C323 H32I 0.9800 . ? C323 H32J 0.9800 . ? C331 C332 1.539(6) . ? C331 H33D 0.9900 . ? C331 H33E 0.9900 . ? C332 H33F 0.9900 . ? C332 H33G 0.9900 . ? C333 H33H 0.9800 . ? C333 H33I 0.9800 . ? C333 H33J 0.9800 . ? C341 C342 1.484(6) . ? C341 H34C 0.9900 . ? C341 H34D 0.9900 . ? C342 C343 1.533(6) . ? C342 H34E 0.9900 . ? C342 H34F 0.9900 . ? C343 H34G 0.9800 . ? C343 H34H 0.9800 . ? C343 H34I 0.9800 . ? N4C C431 1.359(6) . ? N4C C441 1.495(4) . ? N4C C421 1.536(5) . ? N4C C411 1.598(6) . ? C411 C412 1.425(6) . ? C411 H41C 0.9900 . ? C411 H41D 0.9900 . ? C412 C413 1.521(7) . ? C412 H41E 0.9900 . ? C412 H41F 0.9900 . ? C413 H41G 0.9800 . ? C413 H41H 0.9800 . ? C413 H41I 0.9800 . ? C421 C422 1.432(5) . ? C421 H42C 0.9900 . ? C421 H42D 0.9900 . ? C422 C423 1.524(5) . ? C422 H42E 0.9900 . ? C422 H42F 0.9900 . ? C423 H42G 0.9800 . ? C423 H42H 0.9800 . ? C423 H42I 0.9800 . ? C431 C432 1.488(5) . ? C431 H43A 0.9900 . ? C431 H43B 0.9900 . ? C432 C433 1.489(12) . ? C432 H43C 0.9900 . ? C432 H43G 0.9900 . ? C433 H43D 0.9800 . ? C433 H43E 0.9800 . ? C433 H43F 0.9800 . ? C441 C442 1.447(5) . ? C441 H44A 0.9900 . ? C441 H44B 0.9900 . ? C442 C443 1.522(5) . ? C442 H44C 0.9900 . ? C442 H44D 0.9900 . ? C443 H44E 0.9800 . ? C443 H44F 0.9800 . ? C443 H44G 0.9800 . ? O1S C1S 1.245(8) . ? N1S C1S 1.184(9) . ? N1S C3S 1.470(8) . ? N1S C4S 1.706(9) . ? C1S C2S 1.571(12) . ? C2S H2SA 0.9800 . ? C2S H2SB 0.9800 . ? C2S H2SC 0.9800 . ? C3S H3SA 0.9800 . ? C3S H3SB 0.9800 . ? C3S H3SC 0.9800 . ? C4S H4SA 0.9800 . ? C4S H4SB 0.9800 . ? C4S H4SC 0.9800 . ? O2S C5S 1.223(7) . ? N2S C5S 1.202(7) . ? N2S C7S 1.443(6) . ? N2S C8S 1.593(7) . ? C5S C6S 1.611(9) . ? C6S H6SA 0.9800 . ? C6S H6SB 0.9800 . ? C6S H6SC 0.9800 . ? C7S H7SA 0.9800 . ? C7S H7SB 0.9800 . ? C7S H7SC 0.9800 . ? C8S H8SA 0.9800 . ? C8S H8SB 0.9800 . ? C8S H8SC 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 N4 Co1 N3 115.01(13) . . ? N4 Co1 N11 120.91(14) . . ? N3 Co1 N11 116.33(14) . . ? N4 Co1 N1 81.34(13) . . ? N3 Co1 N1 83.36(13) . . ? N11 Co1 N1 77.47(12) . . ? N4 Co1 Cl1 103.97(10) . . ? N3 Co1 Cl1 107.56(10) . . ? N11 Co1 Cl1 86.65(9) . . ? N1 Co1 Cl1 163.64(9) . . ? N12 Co2 N6 119.76(14) . . ? N12 Co2 N5 118.23(14) . . ? N6 Co2 N5 114.01(13) . . ? N12 Co2 N2 77.26(13) . . ? N6 Co2 N2 83.82(13) . . ? N5 Co2 N2 80.63(13) . . ? N12 Co2 Cl1 87.54(9) . . ? N6 Co2 Cl1 105.87(10) . . ? N5 Co2 Cl1 105.30(10) . . ? N2 Co2 Cl1 164.66(9) . . ? Co2 Cl1 Co1 102.50(4) . . ? C5 N1 C1 114.2(3) . . ? C5 N1 C9 112.1(3) . . ? C1 N1 C9 110.5(3) . . ? C5 N1 Co1 106.7(2) . . ? C1 N1 Co1 102.5(2) . . ? C9 N1 Co1 110.2(2) . . ? C14 N2 C13 113.3(3) . . ? C14 N2 C18 113.8(3) . . ? C13 N2 C18 111.2(4) . . ? C14 N2 Co2 105.8(2) . . ? C13 N2 Co2 110.8(2) . . ? C18 N2 Co2 101.1(2) . . ? C3 N3 C2 112.5(3) . . ? C3 N3 Co1 134.7(3) . . ? C2 N3 Co1 112.3(2) . . ? C7 N4 C6 114.4(4) . . ? C7 N4 Co1 124.5(3) . . ? C6 N4 Co1 113.4(3) . . ? C16 N5 C15 115.2(3) . . ? C16 N5 Co2 120.2(3) . . ? C15 N5 Co2 113.1(3) . . ? C20 N6 C19 110.3(3) . . ? C20 N6 Co2 135.5(3) . . ? C19 N6 Co2 112.7(3) . . ? C3 N7 C4 126.3(4) . . ? C3 N7 H7N 114(2) . . ? C4 N7 H7N 120(2) . . ? C7 N8 C8 125.1(4) . . ? C7 N8 H8N 127(3) . . ? C8 N8 H8N 108(3) . . ? C16 N9 C17 124.8(4) . . ? C16 N9 H9N 123(4) . . ? C17 N9 H9N 105(4) . . ? C20 N10 C21 124.9(4) . . ? C20 N10 H10N 120(3) . . ? C21 N10 H10N 113(3) . . ? C10 N11 N12 109.1(3) . . ? C10 N11 Co1 120.0(3) . . ? N12 N11 Co1 129.7(2) . . ? C12 N12 N11 106.9(3) . . ? C12 N12 Co2 121.7(3) . . ? N11 N12 Co2 130.5(2) . . ? N1 C1 C2 111.2(3) . . ? N1 C1 H1A 109.4 . . ? C2 C1 H1A 109.4 . . ? N1 C1 H1B 109.4 . . ? C2 C1 H1B 109.4 . . ? H1A C1 H1B 108.0 . . ? N3 C2 C1 109.1(3) . . ? N3 C2 H2A 109.9 . . ? C1 C2 H2A 109.9 . . ? N3 C2 H2B 109.9 . . ? C1 C2 H2B 109.9 . . ? H2A C2 H2B 108.3 . . ? O1 C3 N7 120.9(4) . . ? O1 C3 N3 124.7(4) . . ? N7 C3 N3 114.4(4) . . ? N7 C4 C24 111.9(4) . . ? N7 C4 C22 106.8(3) . . ? C24 C4 C22 110.0(4) . . ? N7 C4 C23 110.5(3) . . ? C24 C4 C23 109.4(4) . . ? C22 C4 C23 108.0(4) . . ? N1 C5 C6 108.6(3) . . ? N1 C5 H5A 110.0 . . ? C6 C5 H5A 110.0 . . ? N1 C5 H5B 110.0 . . ? C6 C5 H5B 110.0 . . ? H5A C5 H5B 108.4 . . ? N4 C6 C5 108.9(3) . . ? N4 C6 H6A 109.9 . . ? C5 C6 H6A 109.9 . . ? N4 C6 H6B 109.9 . . ? C5 C6 H6B 109.9 . . ? H6A C6 H6B 108.3 . . ? O2 C7 N4 125.5(4) . . ? O2 C7 N8 120.9(4) . . ? N4 C7 N8 113.6(4) . . ? N8 C8 C26 110.6(4) . . ? N8 C8 C25 105.9(3) . . ? C26 C8 C25 108.4(4) . . ? N8 C8 C27 110.5(4) . . ? C26 C8 C27 112.1(4) . . ? C25 C8 C27 109.2(4) . . ? N1 C9 C10 108.9(3) . . ? N1 C9 H9A 109.9 . . ? C10 C9 H9A 109.9 . . ? N1 C9 H9B 109.9 . . ? C10 C9 H9B 109.9 . . ? H9A C9 H9B 108.3 . . ? N11 C10 C11 108.5(4) . . ? N11 C10 C9 116.4(3) . . ? C11 C10 C9 135.0(4) . . ? C12 C11 C10 105.3(4) . . ? C12 C11 H11 127.4 . . ? C10 C11 H11 127.4 . . ? N12 C12 C11 110.2(4) . . ? N12 C12 C13 116.1(4) . . ? C11 C12 C13 133.3(4) . . ? N2 C13 C12 109.1(3) . . ? N2 C13 H13A 109.9 . . ? C12 C13 H13A 109.9 . . ? N2 C13 H13B 109.9 . . ? C12 C13 H13B 109.9 . . ? H13A C13 H13B 108.3 . . ? N2 C14 C15 108.5(3) . . ? N2 C14 H14A 110.0 . . ? C15 C14 H14A 110.0 . . ? N2 C14 H14B 110.0 . . ? C15 C14 H14B 110.0 . . ? H14A C14 H14B 108.4 . . ? N5 C15 C14 109.0(4) . . ? N5 C15 H15A 109.9 . . ? C14 C15 H15A 109.9 . . ? N5 C15 H15B 109.9 . . ? C14 C15 H15B 109.9 . . ? H15A C15 H15B 108.3 . . ? O3 C16 N5 125.7(4) . . ? O3 C16 N9 120.1(4) . . ? N5 C16 N9 114.2(4) . . ? N9 C17 C30 111.5(3) . . ? N9 C17 C29 108.8(3) . . ? C30 C17 C29 111.9(3) . . ? N9 C17 C28 106.0(3) . . ? C30 C17 C28 108.9(3) . . ? C29 C17 C28 109.5(3) . . ? N2 C18 C19 112.7(4) . . ? N2 C18 H18A 109.1 . . ? C19 C18 H18A 109.1 . . ? N2 C18 H18B 109.1 . . ? C19 C18 H18B 109.1 . . ? H18A C18 H18B 107.8 . . ? N6 C19 C18 109.8(4) . . ? N6 C19 H19A 109.7 . . ? C18 C19 H19A 109.7 . . ? N6 C19 H19B 109.7 . . ? C18 C19 H19B 109.7 . . ? H19A C19 H19B 108.2 . . ? O4 C20 N10 120.0(4) . . ? O4 C20 N6 125.1(4) . . ? N10 C20 N6 114.9(4) . . ? N10 C21 C32 110.7(4) . . ? N10 C21 C31 104.9(3) . . ? C32 C21 C31 110.8(4) . . ? N10 C21 C33 110.0(4) . . ? C32 C21 C33 110.4(4) . . ? C31 C21 C33 109.9(4) . . ? C4 C22 H22A 109.5 . . ? C4 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C4 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C4 C23 H23A 109.5 . . ? C4 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C4 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C4 C24 H24A 109.5 . . ? C4 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C4 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C8 C25 H25A 109.5 . . ? C8 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C8 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C8 C26 H26A 109.5 . . ? C8 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C8 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C8 C27 H27A 109.5 . . ? C8 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C8 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C17 C28 H28A 109.5 . . ? C17 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C17 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C17 C29 H29A 109.5 . . ? C17 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C17 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C17 C30 H30A 109.5 . . ? C17 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C17 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C21 C31 H31A 109.5 . . ? C21 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C21 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C21 C32 H32A 109.5 . . ? C21 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C21 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C21 C33 H33A 109.5 . . ? C21 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C21 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? N44 Co11 N43 116.62(15) . . ? N44 Co11 N51 120.20(15) . . ? N43 Co11 N51 115.34(15) . . ? N44 Co11 N41 81.55(14) . . ? N43 Co11 N41 82.81(13) . . ? N51 Co11 N41 77.57(14) . . ? N44 Co11 Cl11 103.13(11) . . ? N43 Co11 Cl11 108.59(9) . . ? N51 Co11 Cl11 86.28(10) . . ? N41 Co11 Cl11 163.22(10) . . ? N46 Co12 N52 114.63(16) . . ? N46 Co12 N45 115.35(16) . . ? N52 Co12 N45 121.75(16) . . ? N46 Co12 N42 83.18(15) . . ? N52 Co12 N42 76.97(15) . . ? N45 Co12 N42 81.14(16) . . ? N46 Co12 Cl11 108.62(12) . . ? N52 Co12 Cl11 86.44(11) . . ? N45 Co12 Cl11 103.97(11) . . ? N42 Co12 Cl11 162.70(11) . . ? Co11 Cl11 Co12 102.51(4) . . ? C41 N41 C45 113.6(4) . . ? C41 N41 C49 110.9(3) . . ? C45 N41 C49 112.1(3) . . ? C41 N41 Co11 104.3(2) . . ? C45 N41 Co11 105.8(3) . . ? C49 N41 Co11 109.7(3) . . ? C58 N42 C54 112.6(8) . . ? C58 N42 C53 111.3(8) . . ? C54 N42 C53 111.3(7) . . ? C58 N42 Co12 102.7(4) . . ? C54 N42 Co12 106.8(4) . . ? C53 N42 Co12 111.7(3) . . ? C43 N43 C42 111.3(4) . . ? C43 N43 Co11 136.5(3) . . ? C42 N43 Co11 112.3(3) . . ? C47 N44 C46 113.4(4) . . ? C47 N44 Co11 128.8(3) . . ? C46 N44 Co11 112.7(3) . . ? C56 N45 C55 114.7(4) . . ? C56 N45 Co12 126.1(3) . . ? C55 N45 Co12 113.5(3) . . ? C60 N46 C59 112.8(4) . . ? C60 N46 Co12 134.8(3) . . ? C59 N46 Co12 112.2(3) . . ? C43 N47 C44 124.3(4) . . ? C43 N47 H47N 117(6) . . ? C44 N47 H47N 119(6) . . ? C47 N48 C48 124.0(4) . . ? C47 N48 H48N 112(3) . . ? C48 N48 H48N 117(3) . . ? C56 N49 C57 126.9(4) . . ? C56 N49 H49N 117(6) . . ? C57 N49 H49N 114(6) . . ? C60 N50 C61 125.4(4) . . ? C60 N50 H50N 122(3) . . ? C61 N50 H50N 113(3) . . ? C50 N51 N52 108.6(3) . . ? C50 N51 Co11 119.9(3) . . ? N52 N51 Co11 131.1(3) . . ? C52 N52 N51 106.6(4) . . ? C52 N52 Co12 120.8(4) . . ? N51 N52 Co12 131.3(3) . . ? N41 C41 C42 110.6(4) . . ? N41 C41 H41A 109.5 . . ? C42 C41 H41A 109.5 . . ? N41 C41 H41B 109.5 . . ? C42 C41 H41B 109.5 . . ? H41A C41 H41B 108.1 . . ? N43 C42 C41 109.5(4) . . ? N43 C42 H42A 109.8 . . ? C41 C42 H42A 109.8 . . ? N43 C42 H42B 109.8 . . ? C41 C42 H42B 109.8 . . ? H42A C42 H42B 108.2 . . ? O41 C43 N43 126.8(4) . . ? O41 C43 N47 119.8(4) . . ? N43 C43 N47 113.4(4) . . ? N47 C44 C63 112.5(4) . . ? N47 C44 C64 108.7(5) . . ? C63 C44 C64 112.7(5) . . ? N47 C44 C62 105.1(4) . . ? C63 C44 C62 110.9(5) . . ? C64 C44 C62 106.5(5) . . ? N41 C45 C46 108.3(4) . . ? N41 C45 H45A 110.0 . . ? C46 C45 H45A 110.0 . . ? N41 C45 H45B 110.0 . . ? C46 C45 H45B 110.0 . . ? H45A C45 H45B 108.4 . . ? N44 C46 C45 109.3(4) . . ? N44 C46 H46A 109.8 . . ? C45 C46 H46A 109.8 . . ? N44 C46 H46B 109.8 . . ? C45 C46 H46B 109.8 . . ? H46A C46 H46B 108.3 . . ? O42 C47 N44 126.9(4) . . ? O42 C47 N48 118.7(4) . . ? N44 C47 N48 114.3(4) . . ? N48 C48 C67 110.5(4) . . ? N48 C48 C66 110.3(4) . . ? C67 C48 C66 112.0(4) . . ? N48 C48 C65 105.6(4) . . ? C67 C48 C65 109.3(4) . . ? C66 C48 C65 108.9(4) . . ? N41 C49 C50 109.2(3) . . ? N41 C49 H49A 109.8 . . ? C50 C49 H49A 109.8 . . ? N41 C49 H49B 109.8 . . ? C50 C49 H49B 109.8 . . ? H49A C49 H49B 108.3 . . ? N51 C50 C51 110.1(4) . . ? N51 C50 C49 117.1(4) . . ? C51 C50 C49 132.5(4) . . ? C50 C51 C52 103.5(4) . . ? C50 C51 H51 128.3 . . ? C52 C51 H51 128.3 . . ? N52 C52 C51 111.1(5) . . ? N52 C52 C53 115.0(5) . . ? C51 C52 C53 133.4(5) . . ? N42 C53 C52 111.6(5) . . ? N42 C53 H53A 109.3 . . ? C52 C53 H53A 109.3 . . ? N42 C53 H53B 109.3 . . ? C52 C53 H53B 109.3 . . ? H53A C53 H53B 108.0 . . ? N42 C54 C55 120.2(6) . . ? N42 C54 H54A 107.3 . . ? C55 C54 H54A 107.3 . . ? N42 C54 H54B 107.3 . . ? C55 C54 H54B 107.3 . . ? H54A C54 H54B 106.9 . . ? C54 C55 N45 111.2(5) . . ? C54 C55 H55A 109.4 . . ? N45 C55 H55A 109.4 . . ? C54 C55 H55B 109.4 . . ? N45 C55 H55B 109.4 . . ? H55A C55 H55B 108.0 . . ? O43 C56 N45 125.4(5) . . ? O43 C56 N49 119.6(5) . . ? N45 C56 N49 115.0(4) . . ? N49 C57 C70 110.4(4) . . ? N49 C57 C68 106.8(4) . . ? C70 C57 C68 109.1(4) . . ? N49 C57 C69 110.0(4) . . ? C70 C57 C69 112.6(4) . . ? C68 C57 C69 107.7(4) . . ? N42 C58 C59 125.6(7) . . ? N42 C58 H58A 105.9 . . ? C59 C58 H58A 105.9 . . ? N42 C58 H58B 105.9 . . ? C59 C58 H58B 105.9 . . ? H58A C58 H58B 106.2 . . ? C58 C59 N46 111.6(5) . . ? C58 C59 H59A 109.3 . . ? N46 C59 H59A 109.3 . . ? C58 C59 H59B 109.3 . . ? N46 C59 H59B 109.3 . . ? H59A C59 H59B 108.0 . . ? O44 C60 N50 121.6(5) . . ? O44 C60 N46 123.4(5) . . ? N50 C60 N46 115.1(4) . . ? N50 C61 C71 107.2(4) . . ? N50 C61 C73 110.9(4) . . ? C71 C61 C73 110.1(4) . . ? N50 C61 C72 109.0(4) . . ? C71 C61 C72 111.0(4) . . ? C73 C61 C72 108.6(4) . . ? C44 C62 H62A 109.5 . . ? C44 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C44 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C44 C63 H63A 109.5 . . ? C44 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C44 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C44 C64 H64A 109.5 . . ? C44 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C44 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C48 C65 H65A 109.5 . . ? C48 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C48 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C48 C66 H66A 109.5 . . ? C48 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C48 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C48 C67 H67A 109.5 . . ? C48 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C48 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C57 C68 H68A 109.5 . . ? C57 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C57 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C57 C69 H69A 109.5 . . ? C57 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C57 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C57 C70 H70A 109.5 . . ? C57 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C57 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C61 C71 H71A 109.5 . . ? C61 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C61 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C61 C72 H72A 109.5 . . ? C61 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C61 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C61 C73 H73A 109.5 . . ? C61 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C61 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C141 N1C C121 107.8(3) . . ? C141 N1C C111 110.1(4) . . ? C121 N1C C111 110.4(3) . . ? C141 N1C C131 110.0(3) . . ? C121 N1C C131 110.7(4) . . ? C111 N1C C131 107.8(3) . . ? N1C C111 C112 116.5(4) . . ? N1C C111 H11C 108.2 . . ? C112 C111 H11C 108.2 . . ? N1C C111 H11D 108.2 . . ? C112 C111 H11D 108.2 . . ? H11C C111 H11D 107.3 . . ? C113 C112 C111 109.9(4) . . ? C113 C112 H11E 109.7 . . ? C111 C112 H11E 109.7 . . ? C113 C112 H11F 109.7 . . ? C111 C112 H11F 109.7 . . ? H11E C112 H11F 108.2 . . ? C112 C113 H11G 109.5 . . ? C112 C113 H11H 109.5 . . ? H11G C113 H11H 109.5 . . ? C112 C113 H11I 109.5 . . ? H11G C113 H11I 109.5 . . ? H11H C113 H11I 109.5 . . ? N1C C121 C122 114.5(4) . . ? N1C C121 H12C 108.6 . . ? C122 C121 H12C 108.6 . . ? N1C C121 H12D 108.6 . . ? C122 C121 H12D 108.6 . . ? H12C C121 H12D 107.6 . . ? C123 C122 C121 110.4(4) . . ? C123 C122 H12E 109.6 . . ? C121 C122 H12E 109.6 . . ? C123 C122 H12F 109.6 . . ? C121 C122 H12F 109.6 . . ? H12E C122 H12F 108.1 . . ? C122 C123 H12G 109.5 . . ? C122 C123 H12H 109.5 . . ? H12G C123 H12H 109.5 . . ? C122 C123 H12I 109.5 . . ? H12G C123 H12I 109.5 . . ? H12H C123 H12I 109.5 . . ? C132 C131 N1C 115.8(3) . . ? C132 C131 H13C 108.3 . . ? N1C C131 H13C 108.3 . . ? C132 C131 H13D 108.3 . . ? N1C C131 H13D 108.3 . . ? H13C C131 H13D 107.4 . . ? C131 C132 C133 112.8(4) . . ? C131 C132 H13E 109.0 . . ? C133 C132 H13E 109.0 . . ? C131 C132 H13F 109.0 . . ? C133 C132 H13F 109.0 . . ? H13E C132 H13F 107.8 . . ? C132 C133 H13G 109.5 . . ? C132 C133 H13H 109.5 . . ? H13G C133 H13H 109.5 . . ? C132 C133 H13I 109.5 . . ? H13G C133 H13I 109.5 . . ? H13H C133 H13I 109.5 . . ? C142 C141 N1C 115.9(4) . . ? C142 C141 H14C 108.3 . . ? N1C C141 H14C 108.3 . . ? C142 C141 H14D 108.3 . . ? N1C C141 H14D 108.3 . . ? H14C C141 H14D 107.4 . . ? C143 C142 C141 112.2(5) . . ? C143 C142 H14E 109.2 . . ? C141 C142 H14E 109.2 . . ? C143 C142 H14F 109.2 . . ? C141 C142 H14F 109.2 . . ? H14E C142 H14F 107.9 . . ? C142 C143 H14G 109.5 . . ? C142 C143 H14H 109.5 . . ? H14G C143 H14H 109.5 . . ? C142 C143 H14I 109.5 . . ? H14G C143 H14I 109.5 . . ? H14H C143 H14I 109.5 . . ? C221 N2C C241 107.9(4) . . ? C221 N2C C231 108.5(3) . . ? C241 N2C C231 111.8(3) . . ? C221 N2C C211 112.6(4) . . ? C241 N2C C211 108.6(3) . . ? C231 N2C C211 107.6(3) . . ? C212 C211 N2C 116.0(4) . . ? C212 C211 H21C 108.3 . . ? N2C C211 H21C 108.3 . . ? C212 C211 H21D 108.3 . . ? N2C C211 H21D 108.3 . . ? H21C C211 H21D 107.4 . . ? C211 C212 C213 110.4(4) . . ? C211 C212 H21E 109.6 . . ? C213 C212 H21E 109.6 . . ? C211 C212 H21F 109.6 . . ? C213 C212 H21F 109.6 . . ? H21E C212 H21F 108.1 . . ? C212 C213 H21G 109.5 . . ? C212 C213 H21H 109.5 . . ? H21G C213 H21H 109.5 . . ? C212 C213 H21I 109.5 . . ? H21G C213 H21I 109.5 . . ? H21H C213 H21I 109.5 . . ? C222 C221 N2C 120.2(5) . . ? C222 C221 H22C 107.3 . . ? N2C C221 H22C 107.3 . . ? C222 C221 H22D 107.3 . . ? N2C C221 H22D 107.3 . . ? H22C C221 H22D 106.9 . . ? C221 C222 C223 108.5(5) . . ? C221 C222 H22E 110.0 . . ? C223 C222 H22E 110.0 . . ? C221 C222 H22F 110.0 . . ? C223 C222 H22F 110.0 . . ? H22E C222 H22F 108.4 . . ? C222 C223 H22G 109.5 . . ? C222 C223 H22H 109.5 . . ? H22G C223 H22H 109.5 . . ? C222 C223 H22I 109.5 . . ? H22G C223 H22I 109.5 . . ? H22H C223 H22I 109.5 . . ? C232 C231 N2C 115.2(4) . . ? C232 C231 H23C 108.5 . . ? N2C C231 H23C 108.5 . . ? C232 C231 H23D 108.5 . . ? N2C C231 H23D 108.5 . . ? H23C C231 H23D 107.5 . . ? C231 C232 C233 109.9(4) . . ? C231 C232 H23E 109.7 . . ? C233 C232 H23E 109.7 . . ? C231 C232 H23F 109.7 . . ? C233 C232 H23F 109.7 . . ? H23E C232 H23F 108.2 . . ? C232 C233 H23G 109.5 . . ? C232 C233 H23H 109.5 . . ? H23G C233 H23H 109.5 . . ? C232 C233 H23I 109.5 . . ? H23G C233 H23I 109.5 . . ? H23H C233 H23I 109.5 . . ? N2C C241 C242 115.7(3) . . ? N2C C241 H24C 108.4 . . ? C242 C241 H24C 108.4 . . ? N2C C241 H24D 108.4 . . ? C242 C241 H24D 108.4 . . ? H24C C241 H24D 107.4 . . ? C241 C242 C243 109.0(4) . . ? C241 C242 H24E 109.9 . . ? C243 C242 H24E 109.9 . . ? C241 C242 H24F 109.9 . . ? C243 C242 H24F 109.9 . . ? H24E C242 H24F 108.3 . . ? C242 C243 H24G 109.5 . . ? C242 C243 H24H 109.5 . . ? H24G C243 H24H 109.5 . . ? C242 C243 H24I 109.5 . . ? H24G C243 H24I 109.5 . . ? H24H C243 H24I 109.5 . . ? C311 N3C C321 111.0(4) . . ? C311 N3C C331 111.4(3) . . ? C321 N3C C331 105.5(3) . . ? C311 N3C C341 106.5(3) . . ? C321 N3C C341 111.1(3) . . ? C331 N3C C341 111.4(3) . . ? N3C C311 C312 116.1(4) . . ? N3C C311 H31D 108.3 . . ? C312 C311 H31D 108.3 . . ? N3C C311 H31E 108.3 . . ? C312 C311 H31E 108.3 . . ? H31D C311 H31E 107.4 . . ? C311 C312 C313 109.7(4) . . ? C311 C312 H31F 109.7 . . ? C313 C312 H31F 109.7 . . ? C311 C312 H31G 109.7 . . ? C313 C312 H31G 109.7 . . ? H31F C312 H31G 108.2 . . ? C312 C313 H31H 109.5 . . ? C312 C313 H31I 109.5 . . ? H31H C313 H31I 109.5 . . ? C312 C313 H31J 109.5 . . ? H31H C313 H31J 109.5 . . ? H31I C313 H31J 109.5 . . ? N3C C321 C322 117.7(4) . . ? N3C C321 H32D 107.9 . . ? C322 C321 H32D 107.9 . . ? N3C C321 H32E 107.9 . . ? C322 C321 H32E 107.9 . . ? H32D C321 H32E 107.2 . . ? C333 C322 C321 107.7(4) . . ? C333 C322 H32F 110.2 . . ? C321 C322 H32F 110.2 . . ? C333 C322 H32G 110.2 . . ? C321 C322 H32G 110.2 . . ? H32F C322 H32G 108.5 . . ? C332 C323 H32H 109.5 . . ? C332 C323 H32I 109.5 . . ? H32H C323 H32I 109.5 . . ? C332 C323 H32J 109.5 . . ? H32H C323 H32J 109.5 . . ? H32I C323 H32J 109.5 . . ? N3C C331 C332 114.7(4) . . ? N3C C331 H33D 108.6 . . ? C332 C331 H33D 108.6 . . ? N3C C331 H33E 108.6 . . ? C332 C331 H33E 108.6 . . ? H33D C331 H33E 107.6 . . ? C323 C332 C331 105.4(4) . . ? C323 C332 H33F 110.7 . . ? C331 C332 H33F 110.7 . . ? C323 C332 H33G 110.7 . . ? C331 C332 H33G 110.7 . . ? H33F C332 H33G 108.8 . . ? C322 C333 H33H 109.5 . . ? C322 C333 H33I 109.5 . . ? H33H C333 H33I 109.5 . . ? C322 C333 H33J 109.5 . . ? H33H C333 H33J 109.5 . . ? H33I C333 H33J 109.5 . . ? C342 C341 N3C 116.5(4) . . ? C342 C341 H34C 108.2 . . ? N3C C341 H34C 108.2 . . ? C342 C341 H34D 108.2 . . ? N3C C341 H34D 108.2 . . ? H34C C341 H34D 107.3 . . ? C341 C342 C343 109.1(4) . . ? C341 C342 H34E 109.9 . . ? C343 C342 H34E 109.9 . . ? C341 C342 H34F 109.9 . . ? C343 C342 H34F 109.9 . . ? H34E C342 H34F 108.3 . . ? C342 C343 H34G 109.5 . . ? C342 C343 H34H 109.5 . . ? H34G C343 H34H 109.5 . . ? C342 C343 H34I 109.5 . . ? H34G C343 H34I 109.5 . . ? H34H C343 H34I 109.5 . . ? C431 N4C C441 119.2(4) . . ? C431 N4C C421 116.2(4) . . ? C441 N4C C421 105.7(4) . . ? C431 N4C C411 111.1(4) . . ? C441 N4C C411 103.1(4) . . ? C421 N4C C411 99.0(4) . . ? C412 C411 N4C 117.2(4) . . ? C412 C411 H41C 108.0 . . ? N4C C411 H41C 108.0 . . ? C412 C411 H41D 108.0 . . ? N4C C411 H41D 108.0 . . ? H41C C411 H41D 107.2 . . ? C411 C412 C413 108.8(5) . . ? C411 C412 H41E 109.9 . . ? C413 C412 H41E 109.9 . . ? C411 C412 H41F 109.9 . . ? C413 C412 H41F 109.9 . . ? H41E C412 H41F 108.3 . . ? C412 C413 H41G 109.5 . . ? C412 C413 H41H 109.5 . . ? H41G C413 H41H 109.5 . . ? C412 C413 H41I 109.5 . . ? H41G C413 H41I 109.5 . . ? H41H C413 H41I 109.5 . . ? C422 C421 N4C 114.0(4) . . ? C422 C421 H42C 108.8 . . ? N4C C421 H42C 108.8 . . ? C422 C421 H42D 108.8 . . ? N4C C421 H42D 108.8 . . ? H42C C421 H42D 107.6 . . ? C421 C422 C423 109.3(6) . . ? C421 C422 H42E 109.8 . . ? C423 C422 H42E 109.8 . . ? C421 C422 H42F 109.8 . . ? C423 C422 H42F 109.8 . . ? H42E C422 H42F 108.3 . . ? C422 C423 H42G 109.5 . . ? C422 C423 H42H 109.5 . . ? H42G C423 H42H 109.5 . . ? C422 C423 H42I 109.5 . . ? H42G C423 H42I 109.5 . . ? H42H C423 H42I 109.5 . . ? N4C C431 C432 118.2(6) . . ? N4C C431 H43A 107.8 . . ? C432 C431 H43A 107.8 . . ? N4C C431 H43B 107.8 . . ? C432 C431 H43B 107.8 . . ? H43A C431 H43B 107.1 . . ? C431 C432 C433 112.8(8) . . ? C431 C432 H43C 109.0 . . ? C433 C432 H43C 109.0 . . ? C431 C432 H43G 109.0 . . ? C433 C432 H43G 109.0 . . ? H43C C432 H43G 107.8 . . ? C432 C433 H43D 109.5 . . ? C432 C433 H43E 109.5 . . ? H43D C433 H43E 109.5 . . ? C432 C433 H43F 109.5 . . ? H43D C433 H43F 109.5 . . ? H43E C433 H43F 109.5 . . ? C442 C441 N4C 112.3(3) . . ? C442 C441 H44A 109.1 . . ? N4C C441 H44A 109.1 . . ? C442 C441 H44B 109.1 . . ? N4C C441 H44B 109.1 . . ? H44A C441 H44B 107.9 . . ? C441 C442 C443 110.1(4) . . ? C441 C442 H44C 109.6 . . ? C443 C442 H44C 109.6 . . ? C441 C442 H44D 109.6 . . ? C443 C442 H44D 109.6 . . ? H44C C442 H44D 108.1 . . ? C442 C443 H44E 109.5 . . ? C442 C443 H44F 109.5 . . ? H44E C443 H44F 109.5 . . ? C442 C443 H44G 109.5 . . ? H44E C443 H44G 109.5 . . ? H44F C443 H44G 109.5 . . ? C1S N1S C3S 134.7(10) . . ? C1S N1S C4S 112.6(9) . . ? C3S N1S C4S 112.6(5) . . ? N1S C1S O1S 124.2(12) . . ? N1S C1S C2S 106.6(8) . . ? O1S C1S C2S 129.2(9) . . ? C1S C2S H2SA 109.5 . . ? C1S C2S H2SB 109.5 . . ? H2SA C2S H2SB 109.5 . . ? C1S C2S H2SC 109.5 . . ? H2SA C2S H2SC 109.5 . . ? H2SB C2S H2SC 109.5 . . ? N1S C3S H3SA 109.5 . . ? N1S C3S H3SB 109.5 . . ? H3SA C3S H3SB 109.5 . . ? N1S C3S H3SC 109.5 . . ? H3SA C3S H3SC 109.5 . . ? H3SB C3S H3SC 109.5 . . ? N1S C4S H4SA 109.5 . . ? N1S C4S H4SB 109.5 . . ? H4SA C4S H4SB 109.5 . . ? N1S C4S H4SC 109.5 . . ? H4SA C4S H4SC 109.5 . . ? H4SB C4S H4SC 109.5 . . ? C5S N2S C7S 133.8(7) . . ? C5S N2S C8S 112.8(7) . . ? C7S N2S C8S 113.4(5) . . ? N2S C5S O2S 129.6(9) . . ? N2S C5S C6S 110.9(7) . . ? O2S C5S C6S 119.5(6) . . ? C5S C6S H6SA 109.5 . . ? C5S C6S H6SB 109.5 . . ? H6SA C6S H6SB 109.5 . . ? C5S C6S H6SC 109.5 . . ? H6SA C6S H6SC 109.5 . . ? H6SB C6S H6SC 109.5 . . ? N2S C7S H7SA 109.5 . . ? N2S C7S H7SB 109.5 . . ? H7SA C7S H7SB 109.5 . . ? N2S C7S H7SC 109.5 . . ? H7SA C7S H7SC 109.5 . . ? H7SB C7S H7SC 109.5 . . ? N2S C8S H8SA 109.5 . . ? N2S C8S H8SB 109.5 . . ? H8SA C8S H8SB 109.5 . . ? N2S C8S H8SC 109.5 . . ? H8SA C8S H8SC 109.5 . . ? H8SB C8S H8SC 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 N12 Co2 Cl1 Co1 -0.83(10) . . . . ? N6 Co2 Cl1 Co1 -121.12(11) . . . . ? N5 Co2 Cl1 Co1 117.80(10) . . . . ? N2 Co2 Cl1 Co1 6.7(4) . . . . ? N4 Co1 Cl1 Co2 128.22(11) . . . . ? N3 Co1 Cl1 Co2 -109.40(10) . . . . ? N11 Co1 Cl1 Co2 7.18(11) . . . . ? N1 Co1 Cl1 Co2 21.0(4) . . . . ? N4 Co1 N1 C5 13.2(3) . . . . ? N3 Co1 N1 C5 -103.4(3) . . . . ? N11 Co1 N1 C5 137.7(3) . . . . ? Cl1 Co1 N1 C5 123.6(3) . . . . ? N4 Co1 N1 C1 133.6(3) . . . . ? N3 Co1 N1 C1 17.0(2) . . . . ? N11 Co1 N1 C1 -101.9(3) . . . . ? Cl1 Co1 N1 C1 -116.0(4) . . . . ? N4 Co1 N1 C9 -108.7(3) . . . . ? N3 Co1 N1 C9 134.6(3) . . . . ? N11 Co1 N1 C9 15.7(3) . . . . ? Cl1 Co1 N1 C9 1.6(5) . . . . ? N12 Co2 N2 C14 134.6(3) . . . . ? N6 Co2 N2 C14 -103.0(3) . . . . ? N5 Co2 N2 C14 12.7(3) . . . . ? Cl1 Co2 N2 C14 126.8(3) . . . . ? N12 Co2 N2 C13 11.5(3) . . . . ? N6 Co2 N2 C13 133.9(3) . . . . ? N5 Co2 N2 C13 -110.5(3) . . . . ? Cl1 Co2 N2 C13 3.7(5) . . . . ? N12 Co2 N2 C18 -106.5(3) . . . . ? N6 Co2 N2 C18 15.9(3) . . . . ? N5 Co2 N2 C18 131.6(3) . . . . ? Cl1 Co2 N2 C18 -114.3(4) . . . . ? N4 Co1 N3 C3 103.5(4) . . . . ? N11 Co1 N3 C3 -106.8(4) . . . . ? N1 Co1 N3 C3 -179.3(4) . . . . ? Cl1 Co1 N3 C3 -11.8(4) . . . . ? N4 Co1 N3 C2 -66.8(3) . . . . ? N11 Co1 N3 C2 82.9(3) . . . . ? N1 Co1 N3 C2 10.4(3) . . . . ? Cl1 Co1 N3 C2 178.0(2) . . . . ? N3 Co1 N4 C7 -54.1(4) . . . . ? N11 Co1 N4 C7 157.8(3) . . . . ? N1 Co1 N4 C7 -132.5(4) . . . . ? Cl1 Co1 N4 C7 63.3(3) . . . . ? N3 Co1 N4 C6 93.5(3) . . . . ? N11 Co1 N4 C6 -54.7(3) . . . . ? N1 Co1 N4 C6 15.0(3) . . . . ? Cl1 Co1 N4 C6 -149.2(3) . . . . ? N12 Co2 N5 C16 165.1(3) . . . . ? N6 Co2 N5 C16 -46.1(3) . . . . ? N2 Co2 N5 C16 -125.0(3) . . . . ? Cl1 Co2 N5 C16 69.5(3) . . . . ? N12 Co2 N5 C15 -53.3(3) . . . . ? N6 Co2 N5 C15 95.6(3) . . . . ? N2 Co2 N5 C15 16.7(3) . . . . ? Cl1 Co2 N5 C15 -148.8(2) . . . . ? N12 Co2 N6 C20 -114.6(4) . . . . ? N5 Co2 N6 C20 97.0(4) . . . . ? N2 Co2 N6 C20 173.9(4) . . . . ? Cl1 Co2 N6 C20 -18.2(4) . . . . ? N12 Co2 N6 C19 81.4(3) . . . . ? N5 Co2 N6 C19 -67.0(3) . . . . ? N2 Co2 N6 C19 9.9(3) . . . . ? Cl1 Co2 N6 C19 177.8(3) . . . . ? N4 Co1 N11 C10 71.4(4) . . . . ? N3 Co1 N11 C10 -76.4(4) . . . . ? N1 Co1 N11 C10 -0.4(3) . . . . ? Cl1 Co1 N11 C10 175.7(3) . . . . ? N4 Co1 N11 N12 -122.4(3) . . . . ? N3 Co1 N11 N12 89.8(4) . . . . ? N1 Co1 N11 N12 165.8(4) . . . . ? Cl1 Co1 N11 N12 -18.1(3) . . . . ? C10 N11 N12 C12 1.0(5) . . . . ? Co1 N11 N12 C12 -166.4(3) . . . . ? C10 N11 N12 Co2 -168.1(3) . . . . ? Co1 N11 N12 Co2 24.6(5) . . . . ? N6 Co2 N12 C12 -72.5(3) . . . . ? N5 Co2 N12 C12 74.6(3) . . . . ? N2 Co2 N12 C12 2.7(3) . . . . ? Cl1 Co2 N12 C12 -179.4(3) . . . . ? N6 Co2 N12 N11 95.2(3) . . . . ? N5 Co2 N12 N11 -117.8(3) . . . . ? N2 Co2 N12 N11 170.3(4) . . . . ? Cl1 Co2 N12 N11 -11.7(3) . . . . ? C5 N1 C1 C2 74.1(4) . . . . ? C9 N1 C1 C2 -158.3(3) . . . . ? Co1 N1 C1 C2 -40.8(4) . . . . ? C3 N3 C2 C1 151.7(4) . . . . ? Co1 N3 C2 C1 -35.7(4) . . . . ? N1 C1 C2 N3 53.2(4) . . . . ? C4 N7 C3 O1 -1.9(7) . . . . ? C4 N7 C3 N3 177.3(4) . . . . ? C2 N3 C3 O1 -3.0(6) . . . . ? Co1 N3 C3 O1 -173.2(3) . . . . ? C2 N3 C3 N7 177.9(3) . . . . ? Co1 N3 C3 N7 7.6(6) . . . . ? C3 N7 C4 C24 -54.9(6) . . . . ? C3 N7 C4 C22 -175.4(4) . . . . ? C3 N7 C4 C23 67.3(5) . . . . ? C1 N1 C5 C6 -149.5(3) . . . . ? C9 N1 C5 C6 83.7(4) . . . . ? Co1 N1 C5 C6 -37.0(4) . . . . ? C7 N4 C6 C5 111.0(4) . . . . ? Co1 N4 C6 C5 -40.0(4) . . . . ? N1 C5 C6 N4 51.3(4) . . . . ? C6 N4 C7 O2 -8.1(6) . . . . ? Co1 N4 C7 O2 139.2(4) . . . . ? C6 N4 C7 N8 173.0(4) . . . . ? Co1 N4 C7 N8 -39.7(5) . . . . ? C8 N8 C7 O2 -17.5(7) . . . . ? C8 N8 C7 N4 161.5(4) . . . . ? C7 N8 C8 C26 69.6(5) . . . . ? C7 N8 C8 C25 -173.2(4) . . . . ? C7 N8 C8 C27 -55.1(6) . . . . ? C5 N1 C9 C10 -145.4(4) . . . . ? C1 N1 C9 C10 85.9(4) . . . . ? Co1 N1 C9 C10 -26.7(4) . . . . ? N12 N11 C10 C11 -0.9(5) . . . . ? Co1 N11 C10 C11 167.9(3) . . . . ? N12 N11 C10 C9 175.5(4) . . . . ? Co1 N11 C10 C9 -15.7(5) . . . . ? N1 C9 C10 N11 28.3(5) . . . . ? N1 C9 C10 C11 -156.4(5) . . . . ? N11 C10 C11 C12 0.5(5) . . . . ? C9 C10 C11 C12 -175.0(5) . . . . ? N11 N12 C12 C11 -0.7(5) . . . . ? Co2 N12 C12 C11 169.5(3) . . . . ? N11 N12 C12 C13 173.4(3) . . . . ? Co2 N12 C12 C13 -16.4(5) . . . . ? C10 C11 C12 N12 0.1(5) . . . . ? C10 C11 C12 C13 -172.6(5) . . . . ? C14 N2 C13 C12 -140.0(4) . . . . ? C18 N2 C13 C12 90.3(4) . . . . ? Co2 N2 C13 C12 -21.4(4) . . . . ? N12 C12 C13 N2 24.9(5) . . . . ? C11 C12 C13 N2 -162.8(5) . . . . ? C13 N2 C14 C15 84.1(4) . . . . ? C18 N2 C14 C15 -147.6(4) . . . . ? Co2 N2 C14 C15 -37.4(4) . . . . ? C16 N5 C15 C14 100.9(4) . . . . ? Co2 N5 C15 C14 -42.8(4) . . . . ? N2 C14 C15 N5 53.9(5) . . . . ? C15 N5 C16 O3 -3.1(6) . . . . ? Co2 N5 C16 O3 137.7(4) . . . . ? C15 N5 C16 N9 175.1(3) . . . . ? Co2 N5 C16 N9 -44.0(4) . . . . ? C17 N9 C16 O3 -19.5(6) . . . . ? C17 N9 C16 N5 162.1(4) . . . . ? C16 N9 C17 C30 -52.3(5) . . . . ? C16 N9 C17 C29 71.7(5) . . . . ? C16 N9 C17 C28 -170.7(4) . . . . ? C14 N2 C18 C19 73.7(5) . . . . ? C13 N2 C18 C19 -156.9(4) . . . . ? Co2 N2 C18 C19 -39.2(4) . . . . ? C20 N6 C19 C18 157.4(4) . . . . ? Co2 N6 C19 C18 -34.4(5) . . . . ? N2 C18 C19 N6 51.5(5) . . . . ? C21 N10 C20 O4 -11.0(7) . . . . ? C21 N10 C20 N6 169.2(4) . . . . ? C19 N6 C20 O4 3.2(6) . . . . ? Co2 N6 C20 O4 -161.1(3) . . . . ? C19 N6 C20 N10 -177.1(4) . . . . ? Co2 N6 C20 N10 18.6(6) . . . . ? C20 N10 C21 C32 63.7(5) . . . . ? C20 N10 C21 C31 -176.7(4) . . . . ? C20 N10 C21 C33 -58.6(5) . . . . ? N44 Co11 Cl11 Co12 124.71(11) . . . . ? N43 Co11 Cl11 Co12 -110.97(11) . . . . ? N51 Co11 Cl11 Co12 4.54(11) . . . . ? N41 Co11 Cl11 Co12 20.2(4) . . . . ? N46 Co12 Cl11 Co11 -113.66(13) . . . . ? N52 Co12 Cl11 Co11 1.15(12) . . . . ? N45 Co12 Cl11 Co11 123.01(12) . . . . ? N42 Co12 Cl11 Co11 17.7(4) . . . . ? N44 Co11 N41 C41 133.7(3) . . . . ? N43 Co11 N41 C41 15.4(3) . . . . ? N51 Co11 N41 C41 -102.7(3) . . . . ? Cl11 Co11 N41 C41 -118.7(4) . . . . ? N44 Co11 N41 C45 13.6(3) . . . . ? N43 Co11 N41 C45 -104.8(3) . . . . ? N51 Co11 N41 C45 137.2(3) . . . . ? Cl11 Co11 N41 C45 121.2(4) . . . . ? N44 Co11 N41 C49 -107.5(3) . . . . ? N43 Co11 N41 C49 134.2(3) . . . . ? N51 Co11 N41 C49 16.2(3) . . . . ? Cl11 Co11 N41 C49 0.1(5) . . . . ? N46 Co12 N42 C58 3.7(8) . . . . ? N52 Co12 N42 C58 -113.6(8) . . . . ? N45 Co12 N42 C58 120.7(8) . . . . ? Cl11 Co12 N42 C58 -130.5(8) . . . . ? N46 Co12 N42 C54 -115.0(7) . . . . ? N52 Co12 N42 C54 127.7(7) . . . . ? N45 Co12 N42 C54 2.1(7) . . . . ? Cl11 Co12 N42 C54 110.8(7) . . . . ? N46 Co12 N42 C53 123.1(5) . . . . ? N52 Co12 N42 C53 5.8(5) . . . . ? N45 Co12 N42 C53 -119.8(5) . . . . ? Cl11 Co12 N42 C53 -11.1(8) . . . . ? N44 Co11 N43 C43 114.4(5) . . . . ? N51 Co11 N43 C43 -96.2(5) . . . . ? N41 Co11 N43 C43 -168.8(5) . . . . ? Cl11 Co11 N43 C43 -1.4(5) . . . . ? N44 Co11 N43 C42 -65.2(3) . . . . ? N51 Co11 N43 C42 84.1(3) . . . . ? N41 Co11 N43 C42 11.6(3) . . . . ? Cl11 Co11 N43 C42 178.9(3) . . . . ? N43 Co11 N44 C47 -60.4(4) . . . . ? N51 Co11 N44 C47 151.8(4) . . . . ? N41 Co11 N44 C47 -138.0(4) . . . . ? Cl11 Co11 N44 C47 58.5(4) . . . . ? N43 Co11 N44 C46 92.4(3) . . . . ? N51 Co11 N44 C46 -55.4(4) . . . . ? N41 Co11 N44 C46 14.9(3) . . . . ? Cl11 Co11 N44 C46 -148.7(3) . . . . ? N46 Co12 N45 C56 -60.2(4) . . . . ? N52 Co12 N45 C56 153.1(4) . . . . ? N42 Co12 N45 C56 -138.3(4) . . . . ? Cl11 Co12 N45 C56 58.6(4) . . . . ? N46 Co12 N45 C55 91.6(3) . . . . ? N52 Co12 N45 C55 -55.1(3) . . . . ? N42 Co12 N45 C55 13.5(3) . . . . ? Cl11 Co12 N45 C55 -149.6(3) . . . . ? N52 Co12 N46 C60 -104.1(5) . . . . ? N45 Co12 N46 C60 106.8(5) . . . . ? N42 Co12 N46 C60 -176.4(5) . . . . ? Cl11 Co12 N46 C60 -9.4(5) . . . . ? N52 Co12 N46 C59 80.8(4) . . . . ? N45 Co12 N46 C59 -68.2(4) . . . . ? N42 Co12 N46 C59 8.6(3) . . . . ? Cl11 Co12 N46 C59 175.6(3) . . . . ? N44 Co11 N51 C50 70.5(4) . . . . ? N43 Co11 N51 C50 -77.6(4) . . . . ? N41 Co11 N51 C50 -1.9(3) . . . . ? Cl11 Co11 N51 C50 173.5(3) . . . . ? N44 Co11 N51 N52 -118.1(4) . . . . ? N43 Co11 N51 N52 93.8(4) . . . . ? N41 Co11 N51 N52 169.5(4) . . . . ? Cl11 Co11 N51 N52 -15.1(4) . . . . ? C50 N51 N52 C52 1.7(5) . . . . ? Co11 N51 N52 C52 -170.4(4) . . . . ? C50 N51 N52 Co12 -165.1(3) . . . . ? Co11 N51 N52 Co12 22.7(6) . . . . ? N46 Co12 N52 C52 -68.7(4) . . . . ? N45 Co12 N52 C52 78.1(4) . . . . ? N42 Co12 N52 C52 7.4(4) . . . . ? Cl11 Co12 N52 C52 -177.6(4) . . . . ? N46 Co12 N52 N51 96.6(4) . . . . ? N45 Co12 N52 N51 -116.5(4) . . . . ? N42 Co12 N52 N51 172.7(4) . . . . ? Cl11 Co12 N52 N51 -12.3(4) . . . . ? C45 N41 C41 C42 75.8(4) . . . . ? C49 N41 C41 C42 -156.8(4) . . . . ? Co11 N41 C41 C42 -38.9(4) . . . . ? C43 N43 C42 C41 143.8(4) . . . . ? Co11 N43 C42 C41 -36.5(5) . . . . ? N41 C41 C42 N43 51.5(5) . . . . ? C42 N43 C43 O41 2.8(7) . . . . ? Co11 N43 C43 O41 -176.8(4) . . . . ? C42 N43 C43 N47 -175.8(4) . . . . ? Co11 N43 C43 N47 4.6(7) . . . . ? C44 N47 C43 O41 18.8(9) . . . . ? C44 N47 C43 N43 -162.5(5) . . . . ? C43 N47 C44 C63 53.6(7) . . . . ? C43 N47 C44 C64 -71.9(7) . . . . ? C43 N47 C44 C62 174.4(6) . . . . ? C41 N41 C45 C46 -151.9(4) . . . . ? C49 N41 C45 C46 81.4(4) . . . . ? Co11 N41 C45 C46 -38.1(4) . . . . ? C47 N44 C46 C45 116.1(4) . . . . ? Co11 N44 C46 C45 -41.0(5) . . . . ? N41 C45 C46 N44 52.9(5) . . . . ? C46 N44 C47 O42 -7.4(7) . . . . ? Co11 N44 C47 O42 145.3(4) . . . . ? C46 N44 C47 N48 170.9(4) . . . . ? Co11 N44 C47 N48 -36.4(6) . . . . ? C48 N48 C47 O42 -26.4(7) . . . . ? C48 N48 C47 N44 155.2(4) . . . . ? C47 N48 C48 C67 -51.6(6) . . . . ? C47 N48 C48 C66 72.8(6) . . . . ? C47 N48 C48 C65 -169.7(4) . . . . ? C41 N41 C49 C50 88.4(4) . . . . ? C45 N41 C49 C50 -143.4(4) . . . . ? Co11 N41 C49 C50 -26.2(4) . . . . ? N52 N51 C50 C51 -2.2(6) . . . . ? Co11 N51 C50 C51 171.0(4) . . . . ? N52 N51 C50 C49 173.3(4) . . . . ? Co11 N51 C50 C49 -13.5(6) . . . . ? N41 C49 C50 N51 26.9(6) . . . . ? N41 C49 C50 C51 -158.8(6) . . . . ? N51 C50 C51 C52 1.7(7) . . . . ? C49 C50 C51 C52 -172.9(6) . . . . ? N51 N52 C52 C51 -0.7(7) . . . . ? Co12 N52 C52 C51 167.9(4) . . . . ? N51 N52 C52 C53 172.8(6) . . . . ? Co12 N52 C52 C53 -18.6(8) . . . . ? C50 C51 C52 N52 -0.6(7) . . . . ? C50 C51 C52 C53 -172.5(8) . . . . ? C58 N42 C53 C52 98.4(8) . . . . ? C54 N42 C53 C52 -135.1(8) . . . . ? Co12 N42 C53 C52 -15.8(9) . . . . ? N52 C52 C53 N42 22.3(10) . . . . ? C51 C52 C53 N42 -166.0(7) . . . . ? C58 N42 C54 C55 -130.7(11) . . . . ? C53 N42 C54 C55 103.5(9) . . . . ? Co12 N42 C54 C55 -18.7(12) . . . . ? N42 C54 C55 N45 30.9(12) . . . . ? C56 N45 C55 C54 128.6(7) . . . . ? Co12 N45 C55 C54 -26.6(7) . . . . ? C55 N45 C56 O43 -0.8(7) . . . . ? Co12 N45 C56 O43 150.8(4) . . . . ? C55 N45 C56 N49 178.5(4) . . . . ? Co12 N45 C56 N49 -29.9(6) . . . . ? C57 N49 C56 O43 -15.5(8) . . . . ? C57 N49 C56 N45 165.2(4) . . . . ? C56 N49 C57 C70 -53.7(7) . . . . ? C56 N49 C57 C68 -172.2(5) . . . . ? C56 N49 C57 C69 71.2(6) . . . . ? C54 N42 C58 C59 96.5(14) . . . . ? C53 N42 C58 C59 -137.7(13) . . . . ? Co12 N42 C58 C59 -18.0(16) . . . . ? N42 C58 C59 N46 26.6(18) . . . . ? C60 N46 C59 C58 164.6(9) . . . . ? Co12 N46 C59 C58 -19.3(9) . . . . ? C61 N50 C60 O44 2.9(8) . . . . ? C61 N50 C60 N46 -178.0(4) . . . . ? C59 N46 C60 O44 3.3(7) . . . . ? Co12 N46 C60 O44 -171.7(4) . . . . ? C59 N46 C60 N50 -175.8(4) . . . . ? Co12 N46 C60 N50 9.2(7) . . . . ? C60 N50 C61 C71 178.5(5) . . . . ? C60 N50 C61 C73 -61.3(7) . . . . ? C60 N50 C61 C72 58.3(6) . . . . ? C141 N1C C111 C112 64.3(5) . . . . ? C121 N1C C111 C112 -54.5(5) . . . . ? C131 N1C C111 C112 -175.6(4) . . . . ? N1C C111 C112 C113 -171.8(4) . . . . ? C141 N1C C121 C122 -178.9(4) . . . . ? C111 N1C C121 C122 -58.7(5) . . . . ? C131 N1C C121 C122 60.7(5) . . . . ? N1C C121 C122 C123 -176.6(5) . . . . ? C141 N1C C131 C132 -69.0(5) . . . . ? C121 N1C C131 C132 50.1(5) . . . . ? C111 N1C C131 C132 170.9(4) . . . . ? N1C C131 C132 C133 163.8(4) . . . . ? C121 N1C C141 C142 179.6(4) . . . . ? C111 N1C C141 C142 59.1(5) . . . . ? C131 N1C C141 C142 -59.6(5) . . . . ? N1C C141 C142 C143 -175.3(4) . . . . ? C221 N2C C211 C212 -58.5(5) . . . . ? C241 N2C C211 C212 60.8(5) . . . . ? C231 N2C C211 C212 -178.0(4) . . . . ? N2C C211 C212 C213 172.1(4) . . . . ? C241 N2C C221 C222 -164.5(5) . . . . ? C231 N2C C221 C222 74.2(6) . . . . ? C211 N2C C221 C222 -44.8(6) . . . . ? N2C C221 C222 C223 -166.6(4) . . . . ? C221 N2C C231 C232 -176.1(4) . . . . ? C241 N2C C231 C232 65.0(5) . . . . ? C211 N2C C231 C232 -54.1(5) . . . . ? N2C C231 C232 C233 -159.4(4) . . . . ? C221 N2C C241 C242 -71.9(4) . . . . ? C231 N2C C241 C242 47.3(5) . . . . ? C211 N2C C241 C242 165.9(4) . . . . ? N2C C241 C242 C243 172.7(4) . . . . ? C321 N3C C311 C312 69.0(5) . . . . ? C331 N3C C311 C312 -48.2(6) . . . . ? C341 N3C C311 C312 -169.9(4) . . . . ? N3C C311 C312 C313 -170.4(5) . . . . ? C311 N3C C321 C322 65.2(5) . . . . ? C331 N3C C321 C322 -173.9(4) . . . . ? C341 N3C C321 C322 -53.1(5) . . . . ? N3C C321 C322 C333 173.4(4) . . . . ? C311 N3C C331 C332 -61.2(5) . . . . ? C321 N3C C331 C332 178.2(4) . . . . ? C341 N3C C331 C332 57.5(5) . . . . ? N3C C331 C332 C323 176.2(4) . . . . ? C311 N3C C341 C342 -176.4(4) . . . . ? C321 N3C C341 C342 -55.5(5) . . . . ? C331 N3C C341 C342 61.9(5) . . . . ? N3C C341 C342 C343 178.0(4) . . . . ? C431 N4C C411 C412 -48.0(6) . . . . ? C441 N4C C411 C412 80.7(5) . . . . ? C421 N4C C411 C412 -170.7(5) . . . . ? N4C C411 C412 C413 -173.1(4) . . . . ? C431 N4C C421 C422 74.2(9) . . . . ? C441 N4C C421 C422 -60.4(10) . . . . ? C411 N4C C421 C422 -166.8(9) . . . . ? N4C C421 C422 C423 150.9(8) . . . . ? C441 N4C C431 C432 170.1(9) . . . . ? C421 N4C C431 C432 41.8(10) . . . . ? C411 N4C C431 C432 -70.4(9) . . . . ? N4C C431 C432 C433 178.9(9) . . . . ? C431 N4C C441 C442 15.2(12) . . . . ? C421 N4C C441 C442 148.2(10) . . . . ? C411 N4C C441 C442 -108.4(10) . . . . ? N4C C441 C442 C443 -164.0(9) . . . . ? C3S N1S C1S O1S 176.4(6) . . . . ? C4S N1S C1S O1S 0.8(10) . . . . ? C3S N1S C1S C2S -2.7(11) . . . . ? C4S N1S C1S C2S -178.3(5) . . . . ? C7S N2S C5S O2S 179.7(5) . . . . ? C8S N2S C5S O2S -0.7(9) . . . . ? C7S N2S C5S C6S 0.2(9) . . . . ? C8S N2S C5S C6S 179.8(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N7 H7N Cl1 0.90(4) 2.37(4) 3.271(4) 178(3) . N8 H8N Cl1 0.76(4) 2.73(4) 3.382(4) 146(4) . N9 H9N Cl1 0.71(4) 2.76(4) 3.434(4) 158(5) . N10 H10N Cl1 0.87(4) 2.44(4) 3.269(4) 159(3) . N47 H47N Cl11 0.61(5) 2.76(5) 3.332(4) 157(7) . N48 H48N Cl11 0.91(4) 2.48(5) 3.386(4) 172(4) . N49 H49N Cl11 0.62(5) 2.79(5) 3.386(4) 165(7) . N50 H50N Cl11 0.92(5) 2.43(5) 3.333(4) 166(4) . _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 30.03 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.739 _refine_diff_density_min -0.715 _refine_diff_density_rms 0.063 ÿÿ