# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2004 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Craig Rice' 'Lindsay P. Harding' 'J. Jeffery' 'T. Riis-Johannessen' 'Zuotao Zeng' _publ_contact_author_name 'Dr Craig Rice' _publ_contact_author_address ; Department of Chemical and Biological Sciences University of Huddersfield Queensgate Huddersfield West Yorkshire HD1 3DH UNITED KINGDOM ; _publ_contact_author_email C.R.RICE@HUD.AC.UK _publ_requested_journal 'Chemical Communications' _publ_section_title ; Anion Control of Ligand Self-Recognition in a Triple Helical Array ; #======================================================== data_craigim _database_code_depnum_ccdc_archive 'CCDC 217881' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C94 H108 Cl4 Co2 N18 O38 S6' _chemical_formula_weight 2550.00 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' S S 0.1246 0.1234 '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 21.411(4) _cell_length_b 12.431(2) _cell_length_c 21.874(4) _cell_angle_alpha 90.00 _cell_angle_beta 92.147(4) _cell_angle_gamma 90.00 _cell_volume 5817.8(18) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 11762 _cell_measurement_theta_min 5.265 _cell_measurement_theta_max 49.263 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.456 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2640 _exptl_absorpt_coefficient_mu 0.573 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.80 _exptl_absorpt_correction_T_max 0.96 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'frames each covering 0.3\% in\w' _diffrn_detector_area_resol_mean 0.82 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 61797 _diffrn_reflns_av_R_equivalents 0.0738 _diffrn_reflns_av_sigmaI/netI 0.1267 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.31 _diffrn_reflns_theta_max 27.51 _reflns_number_total 26081 _reflns_number_gt 15554 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SAINT (Bruker, 2001)' _computing_data_reduction 'SHELXTL (Bruker, 2001)' _computing_structure_solution 'SHELXTL (Bruker, 2001)' _computing_structure_refinement 'SHELXTL (Bruker, 2001)' _computing_molecular_graphics 'SHELXTL (Bruker, 2001)' _computing_publication_material 'SHELXTL (Bruker, 2001)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1020P)^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 -0.015(15) _refine_ls_number_reflns 26081 _refine_ls_number_parameters 1534 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.1277 _refine_ls_R_factor_gt 0.0641 _refine_ls_wR_factor_ref 0.1902 _refine_ls_wR_factor_gt 0.1585 _refine_ls_goodness_of_fit_ref 0.987 _refine_ls_restrained_S_all 0.987 _refine_ls_shift/su_max 0.028 _refine_ls_shift/su_mean 0.001 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 0.21538(3) 0.47454(6) 0.46811(3) 0.02077(18) Uani 1 1 d . . . N11 N 0.1699(2) 0.6191(4) 0.4364(2) 0.0221(11) Uani 1 1 d . . . C12 C 0.1215(3) 0.6518(5) 0.4705(3) 0.0249(13) Uani 1 1 d . . . C13 C 0.0906(3) 0.7489(5) 0.4591(3) 0.0345(16) Uani 1 1 d . . . H1 H 0.0553 0.7671 0.4804 0.041 Uiso 1 1 calc R . . C14 C 0.1135(3) 0.8178(6) 0.4154(3) 0.0418(18) Uani 1 1 d . . . H2 H 0.0944 0.8840 0.4081 0.050 Uiso 1 1 calc R . . C15 C 0.1651(3) 0.7876(5) 0.3826(3) 0.0335(15) Uani 1 1 d . . . C16 C 0.1900(3) 0.6889(5) 0.3933(3) 0.0238(13) Uani 1 1 d . . . H3 H 0.2230 0.6673 0.3697 0.029 Uiso 1 1 calc R . . N21 N 0.1425(2) 0.4960(4) 0.5318(2) 0.0259(12) Uani 1 1 d . . . C22 C 0.1195(3) 0.4388(5) 0.5803(3) 0.0276(14) Uani 1 1 d . . . C23 C 0.0683(3) 0.4833(7) 0.6052(3) 0.0390(17) Uani 1 1 d . . . H4 H 0.0476 0.4545 0.6381 0.047 Uiso 1 1 calc R . . S24 S 0.04722(8) 0.59927(16) 0.56779(8) 0.0377(4) Uani 1 1 d . . . C25 C 0.1070(3) 0.5818(5) 0.5196(3) 0.0249(14) Uani 1 1 d . . . N51 N 0.1591(2) 0.3559(4) 0.4263(2) 0.0223(11) Uani 1 1 d . . . C52 C 0.1755(3) 0.2521(5) 0.4379(3) 0.0253(14) Uani 1 1 d . . . C53 C 0.1443(3) 0.1650(5) 0.4136(3) 0.0353(16) Uani 1 1 d . . . H5 H 0.1567 0.0951 0.4232 0.042 Uiso 1 1 calc R . . C54 C 0.0935(3) 0.1853(6) 0.3739(3) 0.0369(17) Uani 1 1 d . . . H6 H 0.0710 0.1281 0.3566 0.044 Uiso 1 1 calc R . . C55 C 0.0759(3) 0.2900(5) 0.3598(3) 0.0286(14) Uani 1 1 d . . . C56 C 0.1097(3) 0.3730(5) 0.3883(3) 0.0273(14) Uani 1 1 d . . . H7 H 0.0973 0.4436 0.3805 0.033 Uiso 1 1 calc R . . N61 N 0.2619(2) 0.3265(4) 0.4996(2) 0.0231(11) Uani 1 1 d . . . C62 C 0.3205(3) 0.3001(5) 0.5241(3) 0.0271(14) Uani 1 1 d . . . C63 C 0.3344(3) 0.1917(6) 0.5191(3) 0.0368(17) Uani 1 1 d . . . H8 H 0.3709 0.1598 0.5348 0.044 Uiso 1 1 calc R . . S64 S 0.27656(9) 0.12500(14) 0.48073(10) 0.0442(5) Uani 1 1 d . . . C65 C 0.2344(3) 0.2418(5) 0.4740(3) 0.0272(14) Uani 1 1 d . . . N91 N 0.2831(2) 0.4623(4) 0.3986(2) 0.0206(10) Uani 1 1 d . . . C92 C 0.3345(3) 0.5247(5) 0.4081(3) 0.0212(13) Uani 1 1 d . . . C93 C 0.3869(3) 0.5153(5) 0.3728(3) 0.0288(14) Uani 1 1 d . . . H9 H 0.4203 0.5627 0.3780 0.035 Uiso 1 1 calc R . . C94 C 0.3881(3) 0.4329(5) 0.3292(3) 0.0294(14) Uani 1 1 d . . . H10 H 0.4234 0.4220 0.3066 0.035 Uiso 1 1 calc R . . C95 C 0.3362(3) 0.3682(5) 0.3204(3) 0.0248(13) Uani 1 1 d . . . C96 C 0.2851(3) 0.3870(5) 0.3553(3) 0.0257(14) Uani 1 1 d . . . H11 H 0.2498 0.3445 0.3482 0.031 Uiso 1 1 calc R . . N101 N 0.2858(2) 0.5867(4) 0.5004(2) 0.0249(11) Uani 1 1 d . . . C102 C 0.2883(3) 0.6678(5) 0.5433(3) 0.0218(13) Uani 1 1 d . . . C103 C 0.3345(3) 0.7423(5) 0.5354(3) 0.0271(14) Uani 1 1 d . . . H12 H 0.3419 0.8016 0.5605 0.033 Uiso 1 1 calc R . . S104 S 0.37652(8) 0.71064(13) 0.47296(7) 0.0301(4) Uani 1 1 d . . . C105 C 0.3300(3) 0.5993(5) 0.4601(3) 0.0231(13) Uani 1 1 d . . . C200 C 0.1949(4) 0.8702(6) 0.3439(3) 0.0414(18) Uani 1 1 d . . . O201 O 0.1894(3) 0.9664(5) 0.3575(3) 0.079(2) Uani 1 1 d . . . N202 N 0.2294(3) 0.8350(4) 0.2985(2) 0.0360(14) Uani 1 1 d . . . H13 H 0.2291 0.7679 0.2889 0.043 Uiso 1 1 calc R . . C203 C 0.2677(3) 0.9101(6) 0.2651(3) 0.0381(17) Uani 1 1 d . . . H14 H 0.2550 0.9830 0.2763 0.046 Uiso 1 1 calc R . . C204 C 0.3397(4) 0.8978(7) 0.2840(4) 0.054(2) Uani 1 1 d . . . H15 H 0.3625 0.9459 0.2572 0.065 Uiso 1 1 calc R . . C205 C 0.3630(4) 0.7855(7) 0.2721(5) 0.066(3) Uani 1 1 d . . . H16A H 0.4076 0.7834 0.2786 0.099 Uiso 1 1 calc R . . H17B H 0.3523 0.7656 0.2306 0.099 Uiso 1 1 calc R . . H18C H 0.3440 0.7361 0.2995 0.099 Uiso 1 1 calc R . . C206 C 0.3518(5) 0.9389(8) 0.3496(4) 0.070(3) Uani 1 1 d . . . H19D H 0.3350 0.8886 0.3780 0.105 Uiso 1 1 calc R . . H20E H 0.3319 1.0076 0.3542 0.105 Uiso 1 1 calc R . . H21F H 0.3959 0.9463 0.3577 0.105 Uiso 1 1 calc R . . C207 C 0.2579(4) 0.8994(6) 0.1953(3) 0.0427(18) Uani 1 1 d . . . O208 O 0.2803(3) 0.9616(5) 0.1598(2) 0.0594(15) Uani 1 1 d . . . O209 O 0.2242(2) 0.8148(4) 0.1800(2) 0.0438(13) Uani 1 1 d . . . C210 C 0.2122(5) 0.8033(8) 0.1144(4) 0.070(3) Uani 1 1 d . . . H22A H 0.1857 0.8608 0.0999 0.105 Uiso 1 1 calc R . . H23B H 0.1919 0.7356 0.1061 0.105 Uiso 1 1 calc R . . H24C H 0.2510 0.8057 0.0939 0.105 Uiso 1 1 calc R . . C211 C 0.0207(3) 0.3107(6) 0.3161(3) 0.0348(16) Uani 1 1 d . . . O212 O -0.0200(2) 0.2407(4) 0.3087(2) 0.0367(12) Uani 1 1 d . . . N213 N 0.0177(3) 0.4049(5) 0.2886(3) 0.0433(16) Uani 1 1 d . . . H25 H 0.0498 0.4466 0.2900 0.052 Uiso 1 1 calc R . . C214 C -0.0386(3) 0.4392(7) 0.2560(3) 0.049(2) Uani 1 1 d . B . H26 H -0.0721 0.4375 0.2853 0.059 Uiso 1 1 calc R . . C215 C -0.0345(4) 0.5543(6) 0.2330(4) 0.065(3) Uani 1 1 d D . . H27 H -0.0166 0.6030 0.2643 0.078 Uiso 0.60 1 calc PR A 1 H28 H -0.0009 0.5639 0.2043 0.078 Uiso 0.40 1 d PR A 2 C216 C -0.0952(4) 0.5921(6) 0.2080(4) 0.182(9) Uani 1 1 d RD B . H29D H -0.1255 0.5884 0.2392 0.272 Uiso 1 1 calc R . . H30E H -0.1084 0.5474 0.1741 0.272 Uiso 1 1 calc R . . H31F H -0.0914 0.6651 0.1944 0.272 Uiso 1 1 calc R . . C21A C -0.0002(7) 0.5590(14) 0.1747(6) 0.076(5) Uani 0.60 1 d PD B 1 H32A H 0.0001 0.6318 0.1600 0.114 Uiso 0.60 1 calc PR B 1 H33B H -0.0207 0.5136 0.1447 0.114 Uiso 0.60 1 calc PR B 1 H34C H 0.0420 0.5348 0.1821 0.114 Uiso 0.60 1 calc PR B 1 C21B C -0.0304(10) 0.6326(15) 0.2845(8) 0.063(6) Uani 0.40 1 d PD B 2 H35D H -0.0183 0.5958 0.3216 0.094 Uiso 0.40 1 calc PR B 2 H36E H -0.0704 0.6660 0.2889 0.094 Uiso 0.40 1 calc PR B 2 H37F H 0.0001 0.6867 0.2760 0.094 Uiso 0.40 1 calc PR B 2 C218 C -0.0566(5) 0.3603(8) 0.2058(4) 0.063(2) Uani 1 1 d . . . O219 O -0.1098(3) 0.3393(8) 0.1923(3) 0.102(3) Uani 1 1 d . B . O220 O -0.0059(3) 0.3262(6) 0.1763(3) 0.082(2) Uani 1 1 d . B . C221 C -0.0205(7) 0.2558(13) 0.1232(5) 0.134(6) Uani 1 1 d . . . H38A H -0.0379 0.1894 0.1371 0.202 Uiso 1 1 calc R B . H39B H 0.0170 0.2413 0.1020 0.202 Uiso 1 1 calc R . . H40C H -0.0502 0.2910 0.0960 0.202 Uiso 1 1 calc R . . C222 C 0.3328(3) 0.2723(5) 0.2792(3) 0.0282(14) Uani 1 1 d . . . O223 O 0.2988(2) 0.1984(4) 0.2917(2) 0.0419(13) Uani 1 1 d . . . N224 N 0.3687(3) 0.2742(5) 0.2303(2) 0.0356(14) Uani 1 1 d . C . H41 H 0.3881 0.3324 0.2214 0.043 Uiso 1 1 calc R . . C225 C 0.3756(3) 0.1788(5) 0.1915(3) 0.045(2) Uani 1 1 d . . . H42 H 0.3369 0.1375 0.1948 0.054 Uiso 0.70 1 calc PR C 1 H43 H 0.3501 0.1166 0.2022 0.054 Uiso 0.30 1 d PR C 2 C226 C 0.3849(3) 0.1934(5) 0.1239(3) 0.059(4) Uani 0.70 1 d PR C 1 H44S H 0.3836 0.1215 0.1055 0.071 Uiso 0.70 1 d PR C 1 C227 C 0.3300(11) 0.2564(13) 0.0945(7) 0.103(8) Uani 0.70 1 d P C 1 H45A H 0.2967 0.2077 0.0835 0.155 Uiso 0.70 1 calc PR C 1 H46B H 0.3434 0.2927 0.0586 0.155 Uiso 0.70 1 calc PR C 1 H47C H 0.3154 0.3084 0.1232 0.155 Uiso 0.70 1 calc PR C 1 C228 C 0.4515(10) 0.2391(12) 0.1137(9) 0.143(11) Uani 0.70 1 d P C 1 H48D H 0.4570 0.3050 0.1362 0.215 Uiso 0.70 1 calc PR C 1 H49E H 0.4562 0.2526 0.0710 0.215 Uiso 0.70 1 calc PR C 1 H50F H 0.4823 0.1877 0.1278 0.215 Uiso 0.70 1 calc PR C 1 C22A C 0.3501(11) 0.2511(19) 0.1174(10) 0.019(5) Uiso 0.30 1 d P C 2 H51T H 0.3725 0.3194 0.1134 0.023 Uiso 0.30 1 calc PR C 2 C22B C 0.2812(11) 0.269(2) 0.1183(12) 0.036(6) Uiso 0.30 1 d P C 2 H52G H 0.2688 0.3189 0.0865 0.054 Uiso 0.30 1 calc PR C 2 H53H H 0.2706 0.2980 0.1572 0.054 Uiso 0.30 1 calc PR C 2 H54I H 0.2598 0.2020 0.1116 0.054 Uiso 0.30 1 calc PR C 2 C22C C 0.3655(13) 0.178(2) 0.0693(12) 0.055(8) Uani 0.30 1 d P C 2 H55J H 0.3503 0.1070 0.0788 0.083 Uiso 0.30 1 calc PR C 2 H56K H 0.4100 0.1750 0.0658 0.083 Uiso 0.30 1 calc PR C 2 H57L H 0.3464 0.2015 0.0313 0.083 Uiso 0.30 1 calc PR C 2 C229 C 0.4296(5) 0.1094(9) 0.2269(6) 0.046(3) Uani 0.70 1 d PD C 1 O230 O 0.4538(4) 0.1310(8) 0.2754(4) 0.065(2) Uani 0.70 1 d P C 1 O231 O 0.4440(8) 0.0225(11) 0.1935(8) 0.046(3) Uani 0.70 1 d PU C 1 C232 C 0.4940(6) -0.0455(12) 0.2211(8) 0.072(4) Uani 0.70 1 d PD C 1 H58M H 0.5339 -0.0138 0.2138 0.109 Uiso 0.70 1 calc PR C 1 H59N H 0.4920 -0.1159 0.2031 0.109 Uiso 0.70 1 calc PR C 1 H60O H 0.4887 -0.0511 0.2643 0.109 Uiso 0.70 1 calc PR C 1 C233 C 0.4410(9) 0.1568(15) 0.1837(9) 0.022(4) Uiso 0.30 1 d PD C 2 O234 O 0.4857(7) 0.2183(14) 0.1868(9) 0.049(5) Uani 0.30 1 d P C 2 O235 O 0.4372(18) 0.055(2) 0.176(2) 0.044(8) Uani 0.30 1 d PU C 2 C236 C 0.5042(14) 0.001(2) 0.182(2) 0.072(11) Uani 0.30 1 d PD C 2 H61P H 0.5304 0.0285 0.1513 0.108 Uiso 0.30 1 calc PR C 2 H62Q H 0.5002 -0.0753 0.1782 0.108 Uiso 0.30 1 calc PR C 2 H63R H 0.5227 0.0179 0.2220 0.108 Uiso 0.30 1 calc PR C 2 Co2 Co 0.27525(4) 0.44383(6) 0.66437(3) 0.02074(19) Uani 1 1 d . . . N31 N 0.2066(2) 0.3314(4) 0.6273(2) 0.0250(12) Uani 1 1 d . . . C32 C 0.2209(3) 0.2287(5) 0.6408(3) 0.0328(16) Uani 1 1 d . . . S33 S 0.16599(11) 0.13699(16) 0.61691(11) 0.0576(6) Uani 1 1 d . . . C34 C 0.1205(3) 0.2382(7) 0.5890(4) 0.048(2) Uani 1 1 d . . . H64 H 0.0815 0.2280 0.5698 0.058 Uiso 1 1 calc R . . C35 C 0.1475(3) 0.3356(6) 0.5978(3) 0.0314(15) Uani 1 1 d . . . N41 N 0.3119(2) 0.2889(4) 0.6945(2) 0.0255(12) Uani 1 1 d . . . C42 C 0.3649(3) 0.2711(5) 0.7269(3) 0.0275(14) Uani 1 1 d . . . H65 H 0.3893 0.3299 0.7389 0.033 Uiso 1 1 calc R . . C43 C 0.3855(3) 0.1682(5) 0.7437(3) 0.0301(15) Uani 1 1 d . . . C44 C 0.3501(4) 0.0817(6) 0.7249(3) 0.0399(18) Uani 1 1 d . . . H66 H 0.3622 0.0122 0.7356 0.048 Uiso 1 1 calc R . . C45 C 0.2954(4) 0.0999(6) 0.6893(3) 0.0398(18) Uani 1 1 d . . . H67 H 0.2711 0.0424 0.6752 0.048 Uiso 1 1 calc R . . C46 C 0.2784(3) 0.2026(5) 0.6758(3) 0.0285(14) Uani 1 1 d . . . N71 N 0.3479(2) 0.4442(4) 0.5999(2) 0.0227(11) Uani 1 1 d . . . C72 C 0.3937(3) 0.5098(5) 0.6155(3) 0.0242(14) Uani 1 1 d . . . S73 S 0.45792(8) 0.49948(15) 0.57168(8) 0.0360(4) Uani 1 1 d . . . C74 C 0.4214(3) 0.4009(6) 0.5301(3) 0.0336(16) Uani 1 1 d . . . H68 H 0.4387 0.3654 0.4974 0.040 Uiso 1 1 calc R . . C75 C 0.3632(3) 0.3806(5) 0.5509(3) 0.0247(13) Uani 1 1 d . . . N81 N 0.3436(2) 0.5532(4) 0.7066(2) 0.0244(11) Uani 1 1 d . . . C82 C 0.3361(3) 0.6124(5) 0.7566(3) 0.0246(13) Uani 1 1 d . . . H69 H 0.3063 0.5908 0.7840 0.030 Uiso 1 1 calc R . . C83 C 0.3711(3) 0.7061(5) 0.7699(3) 0.0279(14) Uani 1 1 d . . . C84 C 0.4138(3) 0.7386(5) 0.7282(3) 0.0327(15) Uani 1 1 d . . . H70 H 0.4354 0.8029 0.7341 0.039 Uiso 1 1 calc R . . C85 C 0.4249(3) 0.6754(5) 0.6769(3) 0.0293(14) Uani 1 1 d . . . H71 H 0.4554 0.6943 0.6498 0.035 Uiso 1 1 calc R . . C86 C 0.3882(3) 0.5814(5) 0.6675(3) 0.0260(14) Uani 1 1 d . . . N111 N 0.2319(2) 0.5949(4) 0.6336(2) 0.0233(11) Uani 1 1 d . . . C112 C 0.1893(3) 0.6259(5) 0.6728(3) 0.0235(13) Uani 1 1 d . . . S113 S 0.16072(8) 0.75320(13) 0.66112(8) 0.0327(4) Uani 1 1 d . . . C114 C 0.2073(3) 0.7663(5) 0.6004(3) 0.0303(15) Uani 1 1 d . . . H72 H 0.2088 0.8277 0.5763 0.036 Uiso 1 1 calc R . . C115 C 0.2421(3) 0.6768(5) 0.5912(3) 0.0215(13) Uani 1 1 d . . . N121 N 0.2081(2) 0.4691(4) 0.7322(2) 0.0223(10) Uani 1 1 d . . . C122 C 0.1956(3) 0.4023(5) 0.7784(3) 0.0261(14) Uani 1 1 d . . . H73 H 0.2211 0.3426 0.7853 0.031 Uiso 1 1 calc R . . C123 C 0.1464(3) 0.4194(5) 0.8160(3) 0.0306(15) Uani 1 1 d . . . C124 C 0.1086(3) 0.5063(6) 0.8056(3) 0.0378(18) Uani 1 1 d . . . H74 H 0.0745 0.5173 0.8300 0.045 Uiso 1 1 calc R . . C125 C 0.1205(3) 0.5781(5) 0.7592(3) 0.0326(16) Uani 1 1 d . . . H75 H 0.0955 0.6385 0.7523 0.039 Uiso 1 1 calc R . . C126 C 0.1711(3) 0.5565(5) 0.7232(3) 0.0229(13) Uani 1 1 d . . . C300 C 0.4449(3) 0.1584(6) 0.7799(3) 0.0353(16) Uani 1 1 d . . . O301 O 0.4893(2) 0.2186(5) 0.7702(3) 0.0560(16) Uani 1 1 d . . . N302 N 0.4475(3) 0.0857(4) 0.8237(2) 0.0326(13) Uani 1 1 d . . . H76 H 0.4179 0.0393 0.8262 0.039 Uiso 1 1 calc R . . C303 C 0.4993(3) 0.0835(5) 0.8674(3) 0.0321(15) Uani 1 1 d . . . H77 H 0.5077 0.1568 0.8819 0.039 Uiso 1 1 calc R . . C304 C 0.4823(3) 0.0119(6) 0.9229(3) 0.0389(17) Uani 1 1 d . . . H78 H 0.4677 -0.0579 0.9072 0.047 Uiso 1 1 calc R . . C305 C 0.5378(4) -0.0078(9) 0.9683(4) 0.065(3) Uani 1 1 d . . . H79A H 0.5698 -0.0471 0.9482 0.097 Uiso 1 1 calc R . . H80B H 0.5240 -0.0487 1.0025 0.097 Uiso 1 1 calc R . . H81C H 0.5543 0.0600 0.9824 0.097 Uiso 1 1 calc R . . C306 C 0.4282(4) 0.0657(8) 0.9565(4) 0.061(2) Uani 1 1 d . . . H82D H 0.4401 0.1373 0.9685 0.092 Uiso 1 1 calc R . . H83E H 0.4191 0.0245 0.9923 0.092 Uiso 1 1 calc R . . H84F H 0.3917 0.0686 0.9297 0.092 Uiso 1 1 calc R . . C307 C 0.5568(3) 0.0411(6) 0.8373(3) 0.0366(16) Uani 1 1 d . . . O308 O 0.5570(2) -0.0318(4) 0.8013(2) 0.0446(12) Uani 1 1 d . . . O309 O 0.6081(2) 0.0943(4) 0.8581(2) 0.0465(13) Uani 1 1 d . . . C310 C 0.6671(3) 0.0595(7) 0.8335(4) 0.056(2) Uani 1 1 d . . . H85A H 0.6792 -0.0082 0.8516 0.084 Uiso 1 1 calc R . . H86B H 0.6988 0.1122 0.8429 0.084 Uiso 1 1 calc R . . H87C H 0.6623 0.0514 0.7900 0.084 Uiso 1 1 calc R . . C311 C 0.3572(3) 0.7751(6) 0.8240(3) 0.0353(16) Uani 1 1 d . . . O312 O 0.3595(2) 0.8744(4) 0.8195(2) 0.0430(12) Uani 1 1 d . . . N313 N 0.3418(3) 0.7233(5) 0.8745(2) 0.0356(14) Uani 1 1 d . . . H88 H 0.3448 0.6543 0.8755 0.043 Uiso 1 1 calc R . . C314 C 0.3203(3) 0.7798(6) 0.9281(3) 0.0394(17) Uani 1 1 d . . . H89 H 0.3093 0.8534 0.9157 0.047 Uiso 1 1 calc R . . C315 C 0.2613(4) 0.7264(8) 0.9532(4) 0.054(2) Uani 1 1 d . . . H90 H 0.2465 0.7741 0.9853 0.064 Uiso 1 1 calc R . . C316 C 0.2727(5) 0.6200(8) 0.9822(5) 0.078(3) Uani 1 1 d . . . H91D H 0.2353 0.5957 1.0007 0.117 Uiso 1 1 calc R . . H92E H 0.3057 0.6262 1.0130 0.117 Uiso 1 1 calc R . . H93F H 0.2846 0.5692 0.9517 0.117 Uiso 1 1 calc R . . C317 C 0.2129(5) 0.7254(13) 0.9048(5) 0.111(5) Uani 1 1 d . . . H94G H 0.2125 0.6566 0.8848 0.166 Uiso 1 1 calc R . . H95H H 0.2212 0.7807 0.8756 0.166 Uiso 1 1 calc R . . H96I H 0.1729 0.7382 0.9220 0.166 Uiso 1 1 calc R . . C318 C 0.3725(4) 0.7864(6) 0.9780(3) 0.0402(17) Uani 1 1 d . . . O319 O 0.4233(3) 0.7470(5) 0.9734(2) 0.0613(16) Uani 1 1 d . . . O320 O 0.3535(3) 0.8412(4) 1.0254(2) 0.0474(13) Uani 1 1 d . . . C321 C 0.3964(4) 0.8499(7) 1.0783(3) 0.053(2) Uani 1 1 d . . . H97A H 0.4003 0.7812 1.0980 0.080 Uiso 1 1 calc R . . H98B H 0.3806 0.9016 1.1064 0.080 Uiso 1 1 calc R . . H99C H 0.4366 0.8728 1.0652 0.080 Uiso 1 1 calc R . . C322 C 0.1315(3) 0.3428(5) 0.8678(3) 0.0365(17) Uani 1 1 d . . . O323 O 0.0763(2) 0.3288(5) 0.8803(3) 0.0570(16) Uani 1 1 d . . . N324 N 0.1791(3) 0.2874(5) 0.8933(2) 0.0389(14) Uani 1 1 d . . . H100 H 0.2164 0.2993 0.8815 0.047 Uiso 1 1 calc R . . C325 C 0.1694(4) 0.2072(6) 0.9409(3) 0.0454(19) Uani 1 1 d . . . H101 H 0.1363 0.1587 0.9255 0.054 Uiso 1 1 calc R . . C326 C 0.2291(4) 0.1394(7) 0.9510(4) 0.058(2) Uani 1 1 d . . . H102 H 0.2634 0.1873 0.9640 0.069 Uiso 1 1 calc R . . C327 C 0.2203(5) 0.0562(7) 1.0009(4) 0.079(3) Uani 1 1 d . . . H103 H 0.1873 0.0077 0.9885 0.118 Uiso 1 1 calc R . . H104 H 0.2098 0.0918 1.0381 0.118 Uiso 1 1 calc R . . H105 H 0.2584 0.0164 1.0076 0.118 Uiso 1 1 calc R . . C328 C 0.2475(5) 0.0803(8) 0.8940(5) 0.080(3) Uani 1 1 d . . . H106 H 0.2148 0.0314 0.8815 0.120 Uiso 1 1 calc R . . H107 H 0.2854 0.0408 0.9026 0.120 Uiso 1 1 calc R . . H108 H 0.2541 0.1312 0.8619 0.120 Uiso 1 1 calc R . . C329 C 0.1455(6) 0.2620(8) 0.9981(4) 0.074(3) Uani 1 1 d . . . O330 O 0.1058(5) 0.2184(7) 1.0288(3) 0.112(3) Uani 1 1 d . . . O331 O 0.1772(4) 0.3503(5) 1.0118(3) 0.078(2) Uani 1 1 d . . . C332 C 0.1655(8) 0.4006(10) 1.0707(5) 0.138(7) Uani 1 1 d . . . H109 H 0.1224 0.4218 1.0716 0.207 Uiso 1 1 calc R . . H110 H 0.1917 0.4628 1.0761 0.207 Uiso 1 1 calc R . . H111 H 0.1747 0.3502 1.1030 0.207 Uiso 1 1 calc R . . Cl1 Cl 0.17796(8) 0.53709(14) 0.24454(8) 0.0381(4) Uani 1 1 d . . . O1A O 0.2324(2) 0.5937(4) 0.2686(2) 0.0422(12) Uani 1 1 d . . . O1B O 0.1891(4) 0.4254(5) 0.2462(4) 0.102(3) Uani 1 1 d . . . O1C O 0.1269(3) 0.5638(6) 0.2824(3) 0.075(2) Uani 1 1 d . . . O1D O 0.1621(3) 0.5724(6) 0.1839(3) 0.076(2) Uani 1 1 d . . . Cl2 Cl 0.35606(9) 0.38108(16) 0.88873(8) 0.0472(5) Uani 1 1 d . . . O2A O 0.3100(4) 0.3392(16) 0.8507(4) 0.220(9) Uani 1 1 d . . . O2B O 0.3687(6) 0.4871(6) 0.8756(4) 0.159(5) Uani 1 1 d . . . O2C O 0.3361(4) 0.3713(5) 0.9495(3) 0.082(2) Uani 1 1 d . . . O2D O 0.4088(3) 0.3205(6) 0.8766(4) 0.097(3) Uani 1 1 d . . . Cl3 Cl 0.04419(7) 0.97265(13) 0.55385(8) 0.0352(4) Uani 1 1 d . . . O3A O 0.0819(2) 1.0159(5) 0.5070(2) 0.0562(15) Uani 1 1 d . . . O3B O 0.0832(3) 0.9139(4) 0.5961(2) 0.0552(15) Uani 1 1 d . . . O3C O -0.0025(2) 0.9022(4) 0.5272(3) 0.0505(14) Uani 1 1 d . . . O3D O 0.0132(3) 1.0573(4) 0.5838(3) 0.0615(17) Uani 1 1 d . . . Cl4 Cl 0.44211(7) 0.96550(13) 0.58813(8) 0.0374(4) Uani 1 1 d . . . O4A O 0.3749(2) 0.9698(4) 0.5857(2) 0.0499(13) Uani 1 1 d . . . O4B O 0.4681(2) 1.0572(4) 0.5588(3) 0.0568(15) Uani 1 1 d . . . O4C O 0.4635(3) 0.9681(6) 0.6515(3) 0.0674(17) Uani 1 1 d . . . O4D O 0.4635(3) 0.8692(5) 0.5620(3) 0.074(2) Uani 1 1 d . . . C400 C 0.0674(5) -0.1789(9) 0.2193(6) 0.098(4) Uani 1 1 d . . . H112 H 0.0522 -0.2245 0.2510 0.147 Uiso 1 1 calc R . . H113 H 0.1085 -0.2017 0.2089 0.147 Uiso 1 1 calc R . . H114 H 0.0397 -0.1836 0.1838 0.147 Uiso 1 1 calc R . . C401 C 0.0699(7) -0.0637(12) 0.2418(8) 0.118(5) Uani 1 1 d . . . O402 O 0.0414(4) -0.0282(7) 0.2869(4) 0.109(3) Uani 1 1 d . . . O403 O 0.1109(5) -0.0058(8) 0.2078(4) 0.124(4) Uani 1 1 d . . . C404 C 0.1108(11) 0.1084(9) 0.2160(10) 0.206(12) Uani 1 1 d . . . H115 H 0.0708 0.1352 0.2004 0.247 Uiso 1 1 calc R . . H116 H 0.1130 0.1225 0.2596 0.247 Uiso 1 1 calc R . . C405 C 0.1551(7) 0.1666(12) 0.1908(7) 0.130(5) Uani 1 1 d . . . H117 H 0.1915 0.1227 0.1857 0.195 Uiso 1 1 calc R . . H118 H 0.1657 0.2265 0.2168 0.195 Uiso 1 1 calc R . . H119 H 0.1401 0.1925 0.1516 0.195 Uiso 1 1 calc R . . O1 O 0.4918(4) 0.2574(7) 0.6379(4) 0.114(3) Uani 1 1 d . . . O2 O 0.7689(6) 0.4086(11) 0.2424(5) 0.186(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0203(4) 0.0220(4) 0.0201(4) -0.0013(3) 0.0021(3) 0.0003(3) N11 0.019(3) 0.024(3) 0.023(3) -0.004(2) -0.001(2) -0.004(2) C12 0.020(3) 0.031(3) 0.023(3) -0.007(3) 0.000(3) -0.002(3) C13 0.037(4) 0.031(4) 0.037(4) 0.006(3) 0.015(3) 0.014(3) C14 0.052(5) 0.033(4) 0.040(4) 0.012(3) 0.004(4) 0.020(4) C15 0.045(4) 0.028(4) 0.028(4) -0.001(3) 0.005(3) 0.003(3) C16 0.021(3) 0.030(3) 0.021(3) -0.003(3) -0.002(2) 0.002(3) N21 0.019(3) 0.038(3) 0.020(3) -0.004(2) 0.000(2) -0.003(2) C22 0.021(3) 0.038(4) 0.023(3) 0.007(3) -0.002(2) -0.003(3) C23 0.024(3) 0.066(5) 0.028(3) 0.007(4) 0.006(3) 0.001(4) S24 0.0255(9) 0.0592(12) 0.0289(9) 0.0005(8) 0.0075(7) 0.0106(8) C25 0.022(3) 0.032(4) 0.021(3) -0.007(3) 0.000(3) -0.002(3) N51 0.020(3) 0.024(3) 0.022(3) -0.001(2) 0.005(2) 0.000(2) C52 0.033(4) 0.025(3) 0.019(3) -0.004(3) 0.008(3) -0.004(3) C53 0.040(4) 0.025(4) 0.041(4) -0.001(3) 0.006(3) -0.009(3) C54 0.035(4) 0.040(4) 0.036(4) -0.009(3) 0.010(3) -0.012(3) C55 0.021(3) 0.036(4) 0.029(3) -0.006(3) 0.003(3) -0.006(3) C56 0.024(3) 0.026(3) 0.032(4) -0.006(3) 0.008(3) -0.002(3) N61 0.028(3) 0.024(3) 0.017(3) 0.005(2) 0.003(2) 0.003(2) C62 0.028(3) 0.030(4) 0.024(3) 0.004(3) 0.007(3) 0.010(3) C63 0.040(4) 0.034(4) 0.036(4) -0.002(3) -0.006(3) 0.011(3) S64 0.0496(12) 0.0246(9) 0.0574(12) -0.0047(8) -0.0095(9) 0.0072(8) C65 0.029(3) 0.027(3) 0.026(3) 0.003(3) 0.003(3) -0.002(3) N91 0.018(2) 0.017(3) 0.027(3) 0.000(2) 0.0014(19) -0.003(2) C92 0.019(3) 0.024(3) 0.021(3) 0.000(2) 0.001(2) 0.001(2) C93 0.023(3) 0.031(3) 0.033(4) -0.004(3) 0.002(3) -0.007(3) C94 0.023(3) 0.038(4) 0.027(3) -0.005(3) 0.002(3) 0.000(3) C95 0.028(3) 0.027(3) 0.020(3) 0.000(3) 0.005(3) 0.000(3) C96 0.030(3) 0.026(3) 0.022(3) -0.002(3) 0.004(3) -0.002(3) N101 0.023(3) 0.028(3) 0.024(3) 0.003(2) 0.004(2) 0.004(2) C102 0.027(3) 0.022(3) 0.017(3) -0.001(2) 0.001(2) 0.005(3) C103 0.033(4) 0.027(3) 0.021(3) 0.000(3) 0.005(3) -0.004(3) S104 0.0308(9) 0.0307(9) 0.0292(9) -0.0060(7) 0.0077(7) -0.0105(7) C105 0.019(3) 0.029(3) 0.021(3) -0.001(3) 0.001(2) 0.000(3) C200 0.058(5) 0.034(4) 0.034(4) 0.006(3) 0.011(3) 0.012(4) O201 0.130(6) 0.034(3) 0.077(4) 0.010(3) 0.056(4) 0.016(4) N202 0.049(4) 0.027(3) 0.032(3) 0.003(2) 0.007(3) 0.007(3) C203 0.053(5) 0.031(4) 0.030(4) 0.003(3) 0.009(3) -0.006(3) C204 0.059(5) 0.052(5) 0.050(5) 0.009(4) -0.006(4) 0.000(4) C205 0.049(5) 0.061(6) 0.087(7) 0.003(5) -0.001(5) 0.012(5) C206 0.093(7) 0.055(6) 0.062(6) 0.001(5) -0.012(5) -0.001(5) C207 0.050(5) 0.040(4) 0.039(4) 0.002(3) 0.007(4) 0.001(4) O208 0.083(4) 0.058(4) 0.037(3) 0.008(3) 0.015(3) -0.022(3) O209 0.054(3) 0.045(3) 0.032(3) 0.003(2) -0.004(2) -0.014(3) C210 0.095(7) 0.082(7) 0.033(5) -0.013(5) 0.001(5) -0.015(6) C211 0.026(4) 0.045(4) 0.033(4) -0.009(3) 0.005(3) -0.001(3) O212 0.026(2) 0.049(3) 0.035(3) -0.009(2) 0.000(2) -0.016(2) N213 0.021(3) 0.060(4) 0.048(4) 0.015(3) -0.008(3) -0.017(3) C214 0.031(4) 0.075(6) 0.042(4) 0.010(4) -0.003(3) -0.015(4) C215 0.069(6) 0.066(6) 0.058(6) 0.021(5) -0.020(5) 0.008(5) C216 0.104(12) 0.128(14) 0.31(3) 0.076(16) -0.063(14) 0.008(10) C21A 0.100(14) 0.073(11) 0.054(10) 0.022(8) 0.002(9) -0.019(10) C21B 0.097(18) 0.047(13) 0.045(13) 0.008(10) 0.013(12) 0.017(12) C218 0.057(6) 0.086(7) 0.045(5) 0.005(5) 0.002(5) -0.019(5) O219 0.061(5) 0.155(8) 0.088(5) 0.007(5) -0.025(4) -0.049(5) O220 0.087(5) 0.118(6) 0.043(4) -0.015(4) 0.011(3) -0.027(4) C221 0.175(14) 0.166(15) 0.065(8) -0.052(9) 0.027(8) -0.053(12) C222 0.030(3) 0.028(3) 0.027(3) -0.006(3) 0.005(3) -0.004(3) O223 0.055(3) 0.035(3) 0.037(3) -0.012(2) 0.022(2) -0.010(2) N224 0.042(3) 0.030(3) 0.036(3) -0.008(3) 0.017(3) -0.008(3) C225 0.043(4) 0.055(5) 0.037(4) -0.028(4) 0.018(3) -0.019(4) C226 0.093(10) 0.053(8) 0.035(7) -0.020(6) 0.024(7) -0.029(8) C227 0.19(2) 0.068(11) 0.047(9) -0.005(8) -0.060(12) 0.001(12) C228 0.22(2) 0.044(8) 0.177(19) -0.028(10) 0.175(19) -0.044(11) C22C 0.059(18) 0.061(18) 0.044(16) -0.039(14) -0.017(13) 0.023(14) C229 0.030(6) 0.049(7) 0.060(8) -0.011(6) 0.006(6) -0.004(5) O230 0.048(5) 0.079(6) 0.067(6) -0.019(5) -0.019(4) 0.000(5) O231 0.039(6) 0.024(7) 0.074(10) -0.017(6) -0.003(6) 0.015(6) C232 0.049(8) 0.051(9) 0.117(14) -0.011(9) -0.004(8) 0.009(7) O234 0.017(8) 0.050(11) 0.080(14) -0.033(10) -0.016(8) -0.006(7) O235 0.024(11) 0.019(16) 0.09(2) -0.009(12) -0.002(13) 0.017(11) C236 0.043(18) 0.039(19) 0.13(4) -0.015(19) 0.01(2) 0.028(15) Co2 0.0220(4) 0.0208(4) 0.0195(4) 0.0015(3) 0.0023(3) 0.0031(3) N31 0.018(3) 0.035(3) 0.022(3) 0.005(2) 0.000(2) -0.001(2) C32 0.037(4) 0.028(4) 0.033(4) 0.009(3) 0.002(3) -0.004(3) S33 0.0662(14) 0.0361(11) 0.0687(15) 0.0121(10) -0.0216(12) -0.0234(10) C34 0.032(4) 0.060(5) 0.052(5) 0.018(4) -0.012(3) -0.021(4) C35 0.026(3) 0.044(4) 0.025(3) 0.008(3) 0.008(3) -0.005(3) N41 0.023(3) 0.028(3) 0.026(3) 0.003(2) 0.003(2) 0.004(2) C42 0.027(3) 0.027(3) 0.029(4) 0.001(3) 0.004(3) 0.003(3) C43 0.036(4) 0.029(4) 0.026(3) 0.008(3) 0.009(3) 0.010(3) C44 0.057(5) 0.026(4) 0.037(4) 0.002(3) 0.002(4) 0.010(3) C45 0.057(5) 0.025(4) 0.038(4) 0.000(3) -0.003(4) 0.001(3) C46 0.034(4) 0.031(4) 0.021(3) 0.002(3) 0.002(3) 0.001(3) N71 0.029(3) 0.021(3) 0.019(2) 0.006(2) 0.005(2) 0.001(2) C72 0.026(3) 0.029(3) 0.018(3) 0.006(2) 0.001(2) 0.005(3) S73 0.0246(8) 0.0501(11) 0.0337(9) -0.0025(8) 0.0071(7) -0.0008(8) C74 0.037(4) 0.039(4) 0.025(4) -0.004(3) 0.007(3) 0.010(3) C75 0.027(3) 0.021(3) 0.026(3) 0.001(3) -0.002(3) 0.010(3) N81 0.019(3) 0.025(3) 0.029(3) 0.006(2) 0.000(2) 0.003(2) C82 0.026(3) 0.026(3) 0.022(3) -0.001(3) 0.000(3) 0.005(3) C83 0.033(4) 0.027(3) 0.023(3) 0.000(3) -0.006(3) 0.003(3) C84 0.034(4) 0.032(4) 0.031(4) 0.006(3) -0.008(3) 0.000(3) C85 0.028(3) 0.030(4) 0.029(4) 0.008(3) -0.004(3) 0.000(3) C86 0.027(3) 0.027(3) 0.023(3) 0.007(3) -0.005(3) 0.003(3) N111 0.020(3) 0.026(3) 0.024(3) 0.001(2) -0.003(2) 0.001(2) C112 0.023(3) 0.027(3) 0.020(3) -0.002(3) 0.000(2) 0.008(3) S113 0.0365(10) 0.0304(9) 0.0320(9) 0.0072(7) 0.0111(7) 0.0124(7) C114 0.037(4) 0.026(3) 0.029(4) 0.009(3) 0.008(3) 0.009(3) C115 0.024(3) 0.022(3) 0.018(3) 0.001(2) 0.003(2) 0.003(2) N121 0.024(2) 0.025(3) 0.019(2) 0.000(2) 0.0020(19) 0.006(2) C122 0.031(3) 0.023(3) 0.025(3) 0.000(3) 0.007(3) 0.002(3) C123 0.033(4) 0.032(4) 0.027(3) 0.000(3) 0.004(3) -0.001(3) C124 0.036(4) 0.051(5) 0.027(4) 0.011(3) 0.012(3) 0.016(3) C125 0.025(3) 0.037(4) 0.036(4) 0.006(3) 0.011(3) 0.014(3) C126 0.027(3) 0.022(3) 0.019(3) 0.003(2) -0.001(3) 0.003(3) C300 0.036(4) 0.038(4) 0.033(4) 0.010(3) 0.009(3) 0.012(3) O301 0.035(3) 0.073(4) 0.060(4) 0.041(3) -0.005(3) -0.002(3) N302 0.033(3) 0.028(3) 0.037(3) 0.008(3) -0.003(3) 0.003(2) C303 0.033(4) 0.031(4) 0.032(4) 0.005(3) 0.006(3) 0.003(3) C304 0.032(4) 0.047(4) 0.038(4) 0.018(3) 0.001(3) -0.001(3) C305 0.051(5) 0.100(8) 0.044(5) 0.020(5) -0.003(4) -0.008(5) C306 0.054(5) 0.081(7) 0.050(5) 0.012(5) 0.018(4) 0.012(5) C307 0.037(4) 0.036(4) 0.037(4) 0.012(3) -0.003(3) 0.002(3) O308 0.049(3) 0.043(3) 0.041(3) -0.001(3) 0.004(2) 0.016(3) O309 0.039(3) 0.045(3) 0.056(3) 0.003(3) 0.011(2) 0.009(2) C310 0.036(4) 0.052(5) 0.080(6) 0.008(5) 0.021(4) 0.004(4) C311 0.047(4) 0.029(4) 0.029(4) -0.005(3) -0.004(3) 0.007(3) O312 0.066(4) 0.024(3) 0.039(3) -0.003(2) -0.002(2) 0.004(2) N313 0.050(4) 0.026(3) 0.030(3) -0.006(2) 0.001(3) -0.001(3) C314 0.052(5) 0.035(4) 0.031(4) -0.008(3) 0.003(3) 0.004(3) C315 0.036(4) 0.081(6) 0.044(5) -0.020(4) 0.001(4) 0.002(4) C316 0.090(7) 0.056(6) 0.091(7) -0.006(5) 0.046(6) -0.021(5) C317 0.060(7) 0.194(15) 0.079(8) -0.030(9) -0.003(6) -0.002(8) C318 0.047(5) 0.035(4) 0.040(4) 0.001(3) 0.010(4) -0.006(4) O319 0.052(4) 0.088(5) 0.044(3) -0.013(3) -0.002(3) 0.004(3) O320 0.064(4) 0.040(3) 0.038(3) -0.007(2) 0.010(3) -0.002(3) C321 0.063(6) 0.059(5) 0.037(4) -0.011(4) -0.005(4) -0.014(4) C322 0.047(5) 0.032(4) 0.031(4) 0.004(3) 0.013(3) 0.007(3) O323 0.045(3) 0.064(4) 0.064(4) 0.029(3) 0.030(3) 0.011(3) N324 0.039(3) 0.050(4) 0.029(3) 0.010(3) 0.008(3) 0.003(3) C325 0.072(6) 0.036(4) 0.028(4) 0.010(3) 0.003(4) -0.006(4) C326 0.077(6) 0.044(5) 0.051(5) 0.017(4) -0.030(5) 0.002(4) C327 0.126(9) 0.040(5) 0.068(6) 0.020(5) -0.022(6) 0.007(6) C328 0.079(7) 0.075(7) 0.084(7) -0.015(6) -0.008(6) 0.033(6) C329 0.122(9) 0.058(6) 0.043(5) 0.013(5) 0.021(6) 0.012(6) O330 0.182(9) 0.091(6) 0.069(5) -0.001(4) 0.074(5) -0.026(6) O331 0.150(7) 0.047(4) 0.039(3) -0.012(3) 0.031(4) -0.015(4) C332 0.29(2) 0.070(8) 0.059(7) -0.023(6) 0.063(10) -0.046(10) Cl1 0.0436(10) 0.0355(10) 0.0353(10) -0.0014(8) 0.0024(8) -0.0068(8) O1A 0.041(3) 0.044(3) 0.043(3) -0.010(2) 0.011(2) -0.010(2) O1B 0.117(6) 0.035(4) 0.149(7) -0.015(4) -0.066(6) 0.004(4) O1C 0.053(4) 0.115(6) 0.057(4) -0.015(4) 0.008(3) -0.029(4) O1D 0.098(5) 0.091(5) 0.038(3) 0.014(3) -0.012(3) -0.012(4) Cl2 0.0534(12) 0.0513(12) 0.0365(10) 0.0023(9) -0.0041(9) 0.0111(9) O2A 0.061(5) 0.53(3) 0.065(5) -0.060(10) -0.013(4) -0.048(10) O2B 0.268(12) 0.058(5) 0.161(8) 0.062(5) 0.141(9) 0.086(7) O2C 0.141(7) 0.064(4) 0.040(4) 0.008(3) 0.013(4) -0.014(4) O2D 0.073(5) 0.057(4) 0.163(8) 0.018(5) 0.022(5) 0.018(4) Cl3 0.0302(8) 0.0252(8) 0.0504(10) 0.0071(8) 0.0044(7) 0.0006(7) O3A 0.049(3) 0.066(4) 0.054(3) 0.017(3) 0.008(3) -0.020(3) O3B 0.052(3) 0.058(4) 0.055(3) 0.014(3) -0.005(3) 0.021(3) O3C 0.037(3) 0.041(3) 0.074(4) -0.015(3) 0.010(3) -0.013(2) O3D 0.047(3) 0.033(3) 0.105(5) -0.022(3) 0.006(3) 0.003(2) Cl4 0.0278(8) 0.0285(9) 0.0561(11) 0.0043(8) 0.0033(7) -0.0011(7) O4A 0.028(2) 0.041(3) 0.081(4) -0.018(3) 0.005(2) -0.004(2) O4B 0.043(3) 0.045(3) 0.081(4) 0.025(3) -0.005(3) -0.013(3) O4C 0.050(3) 0.094(5) 0.058(4) 0.015(4) -0.002(3) 0.003(3) O4D 0.057(4) 0.047(3) 0.119(6) -0.017(4) 0.039(4) 0.007(3) C400 0.077(8) 0.065(7) 0.151(12) -0.030(7) 0.000(7) -0.016(6) C401 0.125(12) 0.092(10) 0.134(13) -0.050(10) -0.047(10) 0.056(9) O402 0.113(6) 0.097(6) 0.119(7) -0.023(6) 0.035(5) -0.021(5) O403 0.164(9) 0.092(7) 0.119(7) 0.010(6) 0.045(7) -0.006(6) C404 0.32(3) 0.032(7) 0.28(2) -0.021(10) 0.21(2) -0.014(11) C405 0.150(14) 0.105(11) 0.134(12) 0.017(10) -0.012(11) -0.014(10) O1 0.132(7) 0.117(7) 0.092(6) 0.017(5) 0.008(5) -0.021(6) O2 0.175(11) 0.237(15) 0.146(9) 0.070(10) 0.021(8) 0.081(10) _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 N51 2.093(5) . ? Co1 N91 2.146(4) . ? Co1 N11 2.147(5) . ? Co1 N21 2.147(5) . ? Co1 N101 2.153(5) . ? Co1 N61 2.191(5) . ? N11 C12 1.362(7) . ? N11 C16 1.362(7) . ? C12 C13 1.395(9) . ? C12 C25 1.425(9) . ? C13 C14 1.386(9) . ? C14 C15 1.393(9) . ? C15 C16 1.355(9) . ? C15 C200 1.489(10) . ? N21 C25 1.330(8) . ? N21 C22 1.384(8) . ? C22 C23 1.359(9) . ? C22 C35 1.461(9) . ? C23 S24 1.711(8) . ? S24 C25 1.702(6) . ? N51 C56 1.338(8) . ? N51 C52 1.358(8) . ? C52 C53 1.370(9) . ? C52 C65 1.468(9) . ? C53 C54 1.390(10) . ? C54 C55 1.386(10) . ? C55 C56 1.393(9) . ? C55 C211 1.514(9) . ? N61 C65 1.321(8) . ? N61 C62 1.385(8) . ? C62 C63 1.385(9) . ? C62 C75 1.463(9) . ? C63 S64 1.687(7) . ? S64 C65 1.714(7) . ? N91 C96 1.333(7) . ? N91 C92 1.356(7) . ? C92 C93 1.390(8) . ? C92 C105 1.474(8) . ? C93 C94 1.400(9) . ? C94 C95 1.379(9) . ? C95 C96 1.377(8) . ? C95 C222 1.495(9) . ? N101 C105 1.326(7) . ? N101 C102 1.376(8) . ? C102 C103 1.369(9) . ? C102 C115 1.471(8) . ? C103 S104 1.710(6) . ? S104 C105 1.722(6) . ? C200 O201 1.238(9) . ? C200 N202 1.335(9) . ? N202 C203 1.457(8) . ? C203 C207 1.539(10) . ? C203 C204 1.588(11) . ? C204 C205 1.509(12) . ? C204 C206 1.537(12) . ? C207 O208 1.208(8) . ? C207 O209 1.312(9) . ? O209 C210 1.457(9) . ? C211 O212 1.239(8) . ? C211 N213 1.317(9) . ? N213 C214 1.442(9) . ? C214 C218 1.511(12) . ? C214 C215 1.520(11) . ? C215 C216 1.4694 . ? C215 C21B 1.488(14) . ? C215 C21A 1.497(12) . ? C218 O219 1.194(10) . ? C218 O220 1.352(11) . ? O220 C221 1.478(12) . ? C222 O223 1.210(7) . ? C222 N224 1.341(8) . ? N224 C225 1.469(8) . ? C225 C233 1.443(19) . ? C225 C226 1.5109 . ? C225 C229 1.616(14) . ? C225 C22A 1.91(2) . ? C226 C227 1.534(19) . ? C226 C228 1.558(18) . ? C22A C22C 1.44(3) . ? C22A C22B 1.49(3) . ? C229 O230 1.193(13) . ? C229 O231 1.35(2) . ? O231 C232 1.476(18) . ? C233 O234 1.22(2) . ? C233 O235 1.28(4) . ? O235 C236 1.59(4) . ? Co2 N121 2.127(4) . ? Co2 N71 2.139(5) . ? Co2 N31 2.165(5) . ? Co2 N41 2.173(5) . ? Co2 N81 2.178(5) . ? Co2 N111 2.190(5) . ? N31 C32 1.343(8) . ? N31 C35 1.398(8) . ? C32 C46 1.462(9) . ? C32 S33 1.705(7) . ? S33 C34 1.691(8) . ? C34 C35 1.353(10) . ? N41 C42 1.332(8) . ? N41 C46 1.346(8) . ? C42 C43 1.397(9) . ? C43 C44 1.370(10) . ? C43 C300 1.478(10) . ? C44 C45 1.399(10) . ? C45 C46 1.357(9) . ? N71 C72 1.311(8) . ? N71 C75 1.381(7) . ? C72 C86 1.453(9) . ? C72 S73 1.710(6) . ? S73 C74 1.700(7) . ? C74 C75 1.365(9) . ? N81 C82 1.334(7) . ? N81 C86 1.350(8) . ? C82 C83 1.410(9) . ? C83 C84 1.377(9) . ? C83 C311 1.501(9) . ? C84 C85 1.396(9) . ? C85 C86 1.418(9) . ? N111 C112 1.331(7) . ? N111 C115 1.401(7) . ? C112 C126 1.464(8) . ? C112 S113 1.713(6) . ? S113 C114 1.698(6) . ? C114 C115 1.359(8) . ? N121 C122 1.343(7) . ? N121 C126 1.355(8) . ? C122 C123 1.377(8) . ? C123 C124 1.364(9) . ? C123 C322 1.523(9) . ? C124 C125 1.384(9) . ? C125 C126 1.389(8) . ? C300 O301 1.234(8) . ? C300 N302 1.316(8) . ? N302 C303 1.438(8) . ? C303 C307 1.512(9) . ? C303 C304 1.560(9) . ? C304 C305 1.538(10) . ? C304 C306 1.548(10) . ? C307 O308 1.201(8) . ? C307 O309 1.346(9) . ? O309 C310 1.457(8) . ? C311 O312 1.239(8) . ? C311 N313 1.329(9) . ? N313 C314 1.456(8) . ? C314 C318 1.535(10) . ? C314 C315 1.547(11) . ? C315 C317 1.455(13) . ? C315 C316 1.484(13) . ? C318 O319 1.202(9) . ? C318 O320 1.316(8) . ? O320 C321 1.454(9) . ? C322 O323 1.235(8) . ? C322 N324 1.335(9) . ? N324 C325 1.461(9) . ? C325 C329 1.529(12) . ? C325 C326 1.540(11) . ? C326 C328 1.512(13) . ? C326 C327 1.520(12) . ? C329 O330 1.230(12) . ? C329 O331 1.319(12) . ? O331 C332 1.462(11) . ? Cl1 O1B 1.409(6) . ? Cl1 O1D 1.426(6) . ? Cl1 O1C 1.434(6) . ? Cl1 O1A 1.443(5) . ? Cl2 O2A 1.370(9) . ? Cl2 O2B 1.379(8) . ? Cl2 O2D 1.392(7) . ? Cl2 O2C 1.416(6) . ? Cl3 O3D 1.418(5) . ? Cl3 O3B 1.424(5) . ? Cl3 O3A 1.432(5) . ? Cl3 O3C 1.436(5) . ? Cl4 O4D 1.411(6) . ? Cl4 O4B 1.431(5) . ? Cl4 O4A 1.439(5) . ? Cl4 O4C 1.444(6) . ? C400 C401 1.515(16) . ? C401 O402 1.259(16) . ? C401 O403 1.374(19) . ? O403 C404 1.432(14) . ? C404 C405 1.328(18) . ? 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 N51 Co1 N91 91.94(18) . . ? N51 Co1 N11 101.63(19) . . ? N91 Co1 N11 98.10(18) . . ? N51 Co1 N21 87.13(19) . . ? N91 Co1 N21 174.61(19) . . ? N11 Co1 N21 76.91(19) . . ? N51 Co1 N101 169.83(18) . . ? N91 Co1 N101 78.19(18) . . ? N11 Co1 N101 82.40(19) . . ? N21 Co1 N101 102.93(19) . . ? N51 Co1 N61 78.1(2) . . ? N91 Co1 N61 81.44(18) . . ? N11 Co1 N61 179.43(19) . . ? N21 Co1 N61 103.53(19) . . ? N101 Co1 N61 97.83(19) . . ? C12 N11 C16 117.1(5) . . ? C12 N11 Co1 114.7(4) . . ? C16 N11 Co1 127.3(4) . . ? N11 C12 C13 121.7(6) . . ? N11 C12 C25 115.0(5) . . ? C13 C12 C25 123.3(5) . . ? C14 C13 C12 118.7(6) . . ? C13 C14 C15 119.8(6) . . ? C16 C15 C14 118.0(6) . . ? C16 C15 C200 123.3(6) . . ? C14 C15 C200 118.2(6) . . ? C15 C16 N11 124.4(6) . . ? C25 N21 C22 110.4(5) . . ? C25 N21 Co1 113.2(4) . . ? C22 N21 Co1 136.2(4) . . ? C23 C22 N21 114.5(6) . . ? C23 C22 C35 125.6(6) . . ? N21 C22 C35 119.8(5) . . ? C22 C23 S24 110.7(5) . . ? C25 S24 C23 89.9(3) . . ? N21 C25 C12 120.1(5) . . ? N21 C25 S24 114.5(5) . . ? C12 C25 S24 125.3(5) . . ? C56 N51 C52 117.4(5) . . ? C56 N51 Co1 126.0(4) . . ? C52 N51 Co1 116.6(4) . . ? N51 C52 C53 124.1(6) . . ? N51 C52 C65 113.2(5) . . ? C53 C52 C65 122.4(6) . . ? C52 C53 C54 117.2(7) . . ? C55 C54 C53 120.6(6) . . ? C54 C55 C56 117.7(6) . . ? C54 C55 C211 119.9(6) . . ? C56 C55 C211 122.4(6) . . ? N51 C56 C55 123.0(6) . . ? C65 N61 C62 111.0(5) . . ? C65 N61 Co1 110.2(4) . . ? C62 N61 Co1 135.7(4) . . ? C63 C62 N61 113.2(6) . . ? C63 C62 C75 124.3(6) . . ? N61 C62 C75 122.4(5) . . ? C62 C63 S64 111.2(5) . . ? C63 S64 C65 90.1(3) . . ? N61 C65 C52 121.3(5) . . ? N61 C65 S64 114.4(5) . . ? C52 C65 S64 124.0(5) . . ? C96 N91 C92 117.7(5) . . ? C96 N91 Co1 126.4(4) . . ? C92 N91 Co1 114.6(4) . . ? N91 C92 C93 122.2(5) . . ? N91 C92 C105 113.8(5) . . ? C93 C92 C105 124.0(5) . . ? C92 C93 C94 118.4(6) . . ? C95 C94 C93 119.2(5) . . ? C96 C95 C94 118.4(6) . . ? C96 C95 C222 116.6(5) . . ? C94 C95 C222 124.8(5) . . ? N91 C96 C95 124.1(6) . . ? C105 N101 C102 110.8(5) . . ? C105 N101 Co1 111.5(4) . . ? C102 N101 Co1 135.0(4) . . ? C103 C102 N101 114.8(5) . . ? C103 C102 C115 123.1(5) . . ? N101 C102 C115 122.0(5) . . ? C102 C103 S104 110.4(5) . . ? C103 S104 C105 89.8(3) . . ? N101 C105 C92 120.5(5) . . ? N101 C105 S104 114.2(4) . . ? C92 C105 S104 125.2(4) . . ? O201 C200 N202 123.7(7) . . ? O201 C200 C15 118.9(6) . . ? N202 C200 C15 117.3(6) . . ? C200 N202 C203 120.1(6) . . ? N202 C203 C207 112.5(6) . . ? N202 C203 C204 111.5(6) . . ? C207 C203 C204 110.2(6) . . ? C205 C204 C206 115.1(8) . . ? C205 C204 C203 111.6(7) . . ? C206 C204 C203 109.8(7) . . ? O208 C207 O209 125.2(7) . . ? O208 C207 C203 122.7(7) . . ? O209 C207 C203 112.0(6) . . ? C207 O209 C210 113.9(6) . . ? O212 C211 N213 122.9(6) . . ? O212 C211 C55 119.5(6) . . ? N213 C211 C55 117.6(6) . . ? C211 N213 C214 120.9(6) . . ? N213 C214 C218 110.7(7) . . ? N213 C214 C215 112.5(6) . . ? C218 C214 C215 112.8(7) . . ? C216 C215 C21B 95.6(8) . . ? C216 C215 C21A 97.2(7) . . ? C21B C215 C21A 127.0(13) . . ? C216 C215 C214 111.2(4) . . ? C21B C215 C214 111.7(10) . . ? C21A C215 C214 110.8(9) . . ? O219 C218 O220 126.1(9) . . ? O219 C218 C214 122.4(9) . . ? O220 C218 C214 111.3(7) . . ? C218 O220 C221 114.2(9) . . ? O223 C222 N224 124.2(6) . . ? O223 C222 C95 119.0(5) . . ? N224 C222 C95 116.8(6) . . ? C222 N224 C225 121.3(5) . . ? C233 C225 N224 109.9(9) . . ? C233 C225 C226 75.1(9) . . ? N224 C225 C226 119.2(3) . . ? C233 C225 C229 43.6(9) . . ? N224 C225 C229 103.9(6) . . ? C226 C225 C229 114.5(5) . . ? C233 C225 C22A 103.6(11) . . ? N224 C225 C22A 94.4(8) . . ? C226 C225 C22A 32.7(7) . . ? C229 C225 C22A 146.3(8) . . ? C225 C226 C227 110.1(8) . . ? C225 C226 C228 109.8(9) . . ? C227 C226 C228 116.5(12) . . ? C22C C22A C22B 111(2) . . ? C22C C22A C225 104.7(18) . . ? C22B C22A C225 108.1(15) . . ? O230 C229 O231 124.3(12) . . ? O230 C229 C225 125.7(10) . . ? O231 C229 C225 110.0(10) . . ? C229 O231 C232 114.5(14) . . ? O234 C233 O235 132(2) . . ? O234 C233 C225 129.4(16) . . ? O235 C233 C225 98(2) . . ? C233 O235 C236 111(3) . . ? N121 Co2 N71 170.7(2) . . ? N121 Co2 N31 83.64(19) . . ? N71 Co2 N31 104.75(19) . . ? N121 Co2 N41 99.53(19) . . ? N71 Co2 N41 86.47(18) . . ? N31 Co2 N41 76.95(19) . . ? N121 Co2 N81 94.20(19) . . ? N71 Co2 N81 77.56(19) . . ? N31 Co2 N81 176.90(19) . . ? N41 Co2 N81 101.3(2) . . ? N121 Co2 N111 78.29(18) . . ? N71 Co2 N111 96.11(18) . . ? N31 Co2 N111 99.45(19) . . ? N41 Co2 N111 176.04(19) . . ? N81 Co2 N111 82.25(18) . . ? C32 N31 C35 109.4(5) . . ? C32 N31 Co2 112.6(4) . . ? C35 N31 Co2 137.6(4) . . ? N31 C32 C46 120.5(6) . . ? N31 C32 S33 114.7(5) . . ? C46 C32 S33 124.7(5) . . ? C34 S33 C32 89.7(4) . . ? C35 C34 S33 112.2(5) . . ? C34 C35 N31 114.0(6) . . ? C34 C35 C22 125.4(6) . . ? N31 C35 C22 120.6(6) . . ? C42 N41 C46 117.6(5) . . ? C42 N41 Co2 126.8(4) . . ? C46 N41 Co2 115.6(4) . . ? N41 C42 C43 123.1(6) . . ? C44 C43 C42 118.3(6) . . ? C44 C43 C300 123.4(6) . . ? C42 C43 C300 118.3(6) . . ? C43 C44 C45 118.8(6) . . ? C46 C45 C44 119.0(7) . . ? N41 C46 C45 123.2(6) . . ? N41 C46 C32 114.3(6) . . ? C45 C46 C32 122.5(6) . . ? C72 N71 C75 111.2(5) . . ? C72 N71 Co2 112.6(4) . . ? C75 N71 Co2 135.3(4) . . ? N71 C72 C86 120.2(5) . . ? N71 C72 S73 114.6(4) . . ? C86 C72 S73 125.1(5) . . ? C74 S73 C72 89.4(3) . . ? C75 C74 S73 111.3(5) . . ? C74 C75 N71 113.5(6) . . ? C74 C75 C62 123.8(6) . . ? N71 C75 C62 122.6(5) . . ? C82 N81 C86 119.1(5) . . ? C82 N81 Co2 126.3(4) . . ? C86 N81 Co2 112.0(4) . . ? N81 C82 C83 123.0(6) . . ? C84 C83 C82 117.8(6) . . ? C84 C83 C311 120.8(6) . . ? C82 C83 C311 121.0(6) . . ? C83 C84 C85 120.3(6) . . ? C84 C85 C86 118.0(6) . . ? N81 C86 C85 121.5(6) . . ? N81 C86 C72 114.6(5) . . ? C85 C86 C72 123.9(6) . . ? C112 N111 C115 110.2(5) . . ? C112 N111 Co2 110.1(4) . . ? C115 N111 Co2 138.7(4) . . ? N111 C112 C126 121.5(5) . . ? N111 C112 S113 114.9(4) . . ? C126 C112 S113 123.5(4) . . ? C114 S113 C112 89.3(3) . . ? C115 C114 S113 112.3(5) . . ? C114 C115 N111 113.3(5) . . ? C114 C115 C102 123.8(5) . . ? N111 C115 C102 122.9(5) . . ? C122 N121 C126 118.2(5) . . ? C122 N121 Co2 126.3(4) . . ? C126 N121 Co2 115.1(4) . . ? N121 C122 C123 122.2(6) . . ? C124 C123 C122 119.1(6) . . ? C124 C123 C322 118.6(6) . . ? C122 C123 C322 122.3(6) . . ? C123 C124 C125 120.6(6) . . ? C124 C125 C126 117.4(6) . . ? N121 C126 C125 122.5(5) . . ? N121 C126 C112 114.2(5) . . ? C125 C126 C112 123.3(5) . . ? O301 C300 N302 122.0(7) . . ? O301 C300 C43 120.7(6) . . ? N302 C300 C43 117.3(6) . . ? C300 N302 C303 120.5(6) . . ? N302 C303 C307 109.8(5) . . ? N302 C303 C304 109.4(5) . . ? C307 C303 C304 111.0(5) . . ? C305 C304 C306 109.7(7) . . ? C305 C304 C303 113.3(6) . . ? C306 C304 C303 108.9(6) . . ? O308 C307 O309 124.7(7) . . ? O308 C307 C303 124.8(7) . . ? O309 C307 C303 110.5(6) . . ? C307 O309 C310 115.9(6) . . ? O312 C311 N313 124.1(6) . . ? O312 C311 C83 119.7(6) . . ? N313 C311 C83 116.2(6) . . ? C311 N313 C314 122.0(6) . . ? N313 C314 C318 110.8(6) . . ? N313 C314 C315 111.5(6) . . ? C318 C314 C315 110.6(6) . . ? C317 C315 C316 113.9(10) . . ? C317 C315 C314 108.3(8) . . ? C316 C315 C314 114.3(7) . . ? O319 C318 O320 125.8(7) . . ? O319 C318 C314 123.8(7) . . ? O320 C318 C314 110.4(6) . . ? C318 O320 C321 117.4(6) . . ? O323 C322 N324 123.9(6) . . ? O323 C322 C123 118.8(6) . . ? N324 C322 C123 117.0(6) . . ? C322 N324 C325 121.5(6) . . ? N324 C325 C329 109.9(6) . . ? N324 C325 C326 109.7(6) . . ? C329 C325 C326 115.2(7) . . ? C328 C326 C327 107.7(8) . . ? C328 C326 C325 112.8(7) . . ? C327 C326 C325 110.7(8) . . ? O330 C329 O331 127.1(9) . . ? O330 C329 C325 120.7(9) . . ? O331 C329 C325 111.8(8) . . ? C329 O331 C332 116.9(8) . . ? O1B Cl1 O1D 111.2(5) . . ? O1B Cl1 O1C 110.2(5) . . ? O1D Cl1 O1C 107.8(4) . . ? O1B Cl1 O1A 109.7(4) . . ? O1D Cl1 O1A 110.5(4) . . ? O1C Cl1 O1A 107.4(3) . . ? O2A Cl2 O2B 112.3(9) . . ? O2A Cl2 O2D 104.5(7) . . ? O2B Cl2 O2D 108.1(5) . . ? O2A Cl2 O2C 107.5(5) . . ? O2B Cl2 O2C 110.3(5) . . ? O2D Cl2 O2C 114.1(5) . . ? O3D Cl3 O3B 110.7(4) . . ? O3D Cl3 O3A 109.8(4) . . ? O3B Cl3 O3A 108.9(3) . . ? O3D Cl3 O3C 108.1(3) . . ? O3B Cl3 O3C 109.5(3) . . ? O3A Cl3 O3C 109.9(3) . . ? O4D Cl4 O4B 110.9(4) . . ? O4D Cl4 O4A 110.9(4) . . ? O4B Cl4 O4A 111.0(3) . . ? O4D Cl4 O4C 108.2(4) . . ? O4B Cl4 O4C 107.4(4) . . ? O4A Cl4 O4C 108.3(3) . . ? O402 C401 O403 125.3(13) . . ? O402 C401 C400 125.0(17) . . ? O403 C401 C400 109.6(13) . . ? C401 O403 C404 116.6(11) . . ? C405 C404 O403 119.0(14) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.392 _refine_diff_density_min -0.633 _refine_diff_density_rms 0.147 #======================================================== data_craigrm _database_code_depnum_ccdc_archive 'CCDC 225994' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C94 H108 Cl2 Co2 N20 O36 S6' _chemical_formula_weight 2475.12 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' S S 0.1246 0.1234 '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 P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 12.368(5) _cell_length_b 12.739(6) _cell_length_c 19.836(8) _cell_angle_alpha 92.953(14) _cell_angle_beta 93.284(13) _cell_angle_gamma 118.520(15) _cell_volume 2730(2) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 2601 _cell_measurement_theta_min 3.929 _cell_measurement_theta_max 41.057 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.505 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1284 _exptl_absorpt_coefficient_mu 0.560 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.551697 _exptl_absorpt_correction_T_max 0.928057 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'Frames, each covering 0.3 \% in \w' _diffrn_detector_area_resol_mean 8.2 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17863 _diffrn_reflns_av_R_equivalents 0.0620 _diffrn_reflns_av_sigmaI/netI 0.2126 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.83 _diffrn_reflns_theta_max 27.50 _reflns_number_total 14632 _reflns_number_gt 6968 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SAINT (Bruker, 2001)' _computing_data_reduction 'SHELXTL (Bruker, 2001)' _computing_structure_solution 'SHELXTL (Bruker, 2001)' _computing_structure_refinement 'SHELXTL (Bruker, 2001)' _computing_molecular_graphics 'SHELXTL (Bruker, 2001)' _computing_publication_material 'SHELXTL (Bruker, 2001)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^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 0.026(19) _refine_ls_number_reflns 14632 _refine_ls_number_parameters 1499 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1574 _refine_ls_R_factor_gt 0.0569 _refine_ls_wR_factor_ref 0.1298 _refine_ls_wR_factor_gt 0.1017 _refine_ls_goodness_of_fit_ref 0.846 _refine_ls_restrained_S_all 0.846 _refine_ls_shift/su_max 3.442 _refine_ls_shift/su_mean 0.043 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 0.37650(10) 0.39148(10) 0.10854(6) 0.0188(3) Uani 1 1 d . A . C1A C 0.6847(18) 0.4846(18) -0.2086(11) 0.066(6) Uani 0.60 1 d P A 1 H600 H 0.7636 0.4968 -0.2207 0.099 Uiso 0.70 1 calc PR A 1 H601 H 0.6958 0.5521 -0.1793 0.099 Uiso 0.70 1 calc PR A 1 H602 H 0.6334 0.4765 -0.2489 0.099 Uiso 0.70 1 calc PR A 1 C1B C 0.742(3) 0.417(3) -0.2823(19) 0.093(12) Uiso 0.40 1 d P B 2 H603 H 0.8071 0.4226 -0.3089 0.139 Uiso 0.30 1 calc PR B 2 H604 H 0.7774 0.4733 -0.2429 0.139 Uiso 0.30 1 calc PR B 2 H605 H 0.6865 0.4343 -0.3090 0.139 Uiso 0.30 1 calc PR B 2 O2 O 0.6718(7) 0.2897(8) -0.2603(4) 0.060(2) Uani 1 1 d . . . O3 O 0.6267(7) 0.3777(8) -0.1741(4) 0.057(2) Uani 1 1 d . . . C4 C 0.6275(10) 0.2846(13) -0.2053(7) 0.054(4) Uani 1 1 d . A . C5 C 0.5838(9) 0.1752(9) -0.1690(5) 0.030(3) Uiso 1 1 d . . . H1 H 0.655(8) 0.162(7) -0.161(4) 0.036 Uiso 1 1 calc . . . C6 C 0.4882(12) 0.0666(12) -0.2143(6) 0.058(4) Uani 1 1 d . A . H2 H 0.527(10) 0.059(10) -0.254(5) 0.069 Uiso 1 1 calc . . . C7 C 0.3740(10) 0.0820(13) -0.2392(6) 0.078(5) Uani 1 1 d . . . H7A H 0.3391 0.0986 -0.2007 0.116 Uiso 1 1 calc R A . H7B H 0.3129 0.0095 -0.2647 0.116 Uiso 1 1 calc R . . H7C H 0.4002 0.1473 -0.2674 0.116 Uiso 1 1 calc R . . C8 C 0.4476(14) -0.0477(12) -0.1778(7) 0.094(5) Uani 1 1 d . . . H8A H 0.5189 -0.0550 -0.1632 0.141 Uiso 1 1 calc R A . H8B H 0.3925 -0.1162 -0.2083 0.141 Uiso 1 1 calc R . . H8C H 0.4061 -0.0436 -0.1392 0.141 Uiso 1 1 calc R . . N9 N 0.5426(7) 0.1855(7) -0.1024(4) 0.036(2) Uani 1 1 d . A . H3 H 0.4863 0.2065 -0.0996 0.043 Uiso 1 1 calc R . . C10 C 0.5894(9) 0.1633(8) -0.0461(5) 0.029(2) Uani 1 1 d . . . O11 O 0.6719(6) 0.1345(6) -0.0455(3) 0.0363(18) Uani 1 1 d . A . N11 N 0.4404(6) 0.2646(6) 0.0844(4) 0.0165(18) Uani 1 1 d . A . C12 C 0.4857(8) 0.2546(8) 0.0278(4) 0.021(2) Uani 1 1 d . . . H4 H 0.4822 0.2988 -0.0073 0.026 Uiso 1 1 calc R A . C13 C 0.5395(8) 0.1800(8) 0.0175(5) 0.020(2) Uani 1 1 d . A . C14 C 0.5461(8) 0.1188(8) 0.0731(5) 0.025(2) Uani 1 1 d . . . H5 H 0.5831 0.0703 0.0696 0.029 Uiso 1 1 calc R A . C15 C 0.4993(8) 0.1292(8) 0.1321(5) 0.029(2) Uani 1 1 d . A . H6 H 0.5054 0.0902 0.1694 0.035 Uiso 1 1 calc R . . C16 C 0.4415(8) 0.2012(8) 0.1347(5) 0.020(2) Uani 1 1 d . . . N21 N 0.3475(6) 0.2998(7) 0.1975(4) 0.0188(19) Uani 1 1 d . . . C22 C 0.3833(7) 0.2150(8) 0.1957(4) 0.022(2) Uani 1 1 d . A . S23 S 0.3490(2) 0.1303(2) 0.26145(13) 0.0352(7) Uani 1 1 d . . . C24 C 0.2803(8) 0.2076(9) 0.2938(5) 0.028(2) Uani 1 1 d . A . H7 H 0.2414 0.1919 0.3337 0.034 Uiso 1 1 calc R . . C25 C 0.2889(7) 0.2931(8) 0.2551(4) 0.021(2) Uani 1 1 d . A . C61 C -0.1704(9) 0.4409(10) -0.0401(5) 0.048(3) Uani 1 1 d . . . H61A H -0.1943 0.3716 -0.0153 0.072 Uiso 1 1 calc R . . H61B H -0.2410 0.4516 -0.0508 0.072 Uiso 1 1 calc R . . H61C H -0.1078 0.5105 -0.0130 0.072 Uiso 1 1 calc R . . O62 O -0.1219(6) 0.4242(6) -0.1027(3) 0.041(2) Uani 1 1 d . . . C63 C -0.0167(9) 0.4151(9) -0.0917(6) 0.035(3) Uani 1 1 d . . . O64 O 0.0283(6) 0.4129(7) -0.0389(3) 0.042(2) Uani 1 1 d . . . C65 C 0.0321(9) 0.4143(11) -0.1615(5) 0.039(3) Uani 1 1 d . . . H8 H 0.041(9) 0.485(9) -0.183(5) 0.047 Uiso 1 1 calc . . . C66 C -0.0521(9) 0.3052(12) -0.2078(6) 0.052(4) Uani 1 1 d . . . H9 H -0.130(10) 0.308(9) -0.216(5) 0.062 Uiso 1 1 calc . . . C67 C 0.0014(11) 0.3113(15) -0.2791(6) 0.125(8) Uani 1 1 d . . . H67A H 0.0336 0.3912 -0.2928 0.188 Uiso 1 1 calc R . . H67B H -0.0634 0.2561 -0.3122 0.188 Uiso 1 1 calc R . . H67C H 0.0663 0.2904 -0.2755 0.188 Uiso 1 1 calc R . . C68 C -0.0857(10) 0.1871(12) -0.1790(7) 0.073(5) Uani 1 1 d . . . H68A H -0.0220 0.1660 -0.1856 0.110 Uiso 1 1 calc R . . H68B H -0.1626 0.1258 -0.2016 0.110 Uiso 1 1 calc R . . H68C H -0.0939 0.1944 -0.1314 0.110 Uiso 1 1 calc R . . N69 N 0.1583(7) 0.4281(7) -0.1456(4) 0.030(2) Uani 1 1 d . . . H10 H 0.1672 0.3652 -0.1462 0.036 Uiso 1 1 calc R . . C70 C 0.2574(9) 0.5359(9) -0.1305(5) 0.031(2) Uani 1 1 d . A . O71 O 0.2649(6) 0.6279(6) -0.1500(3) 0.0380(18) Uani 1 1 d . . . N71 N 0.4177(7) 0.4794(7) 0.0182(4) 0.0213(19) Uani 1 1 d . . . C72 C 0.3339(8) 0.4704(8) -0.0300(4) 0.021(2) Uani 1 1 d . A . H11 H 0.2519 0.4137 -0.0272 0.025 Uiso 1 1 calc R . . C73 C 0.3609(8) 0.5399(8) -0.0840(4) 0.024(2) Uani 1 1 d . . . C74 C 0.4813(8) 0.6218(9) -0.0906(5) 0.031(3) Uani 1 1 d . A . H12 H 0.5023 0.6684 -0.1271 0.037 Uiso 1 1 calc R . . C75 C 0.5720(8) 0.6332(9) -0.0405(5) 0.029(2) Uani 1 1 d . . . H13 H 0.6550 0.6870 -0.0432 0.034 Uiso 1 1 calc R A . C76 C 0.5352(8) 0.5630(8) 0.0124(4) 0.021(2) Uani 1 1 d . A . N81 N 0.5759(6) 0.5146(7) 0.1246(4) 0.0176(18) Uani 1 1 d . . . C82 C 0.6180(7) 0.5705(7) 0.0700(5) 0.018(2) Uani 1 1 d . A . S83 S 0.7776(2) 0.6459(2) 0.07326(12) 0.0263(6) Uani 1 1 d . . . C84 C 0.7863(8) 0.6018(8) 0.1523(5) 0.025(2) Uani 1 1 d . A . H14 H 0.8599 0.6229 0.1783 0.029 Uiso 1 1 calc R . . C85 C 0.6717(8) 0.5316(7) 0.1726(4) 0.019(2) Uani 1 1 d . A . C121 C 0.3050(11) -0.1642(11) -0.0159(6) 0.062(4) Uani 1 1 d . . . H12A H 0.2905 -0.2022 0.0257 0.093 Uiso 1 1 calc R . . H12B H 0.3838 -0.0927 -0.0107 0.093 Uiso 1 1 calc R . . H12C H 0.3044 -0.2183 -0.0517 0.093 Uiso 1 1 calc R . . O122 O 0.2071(7) -0.1328(7) -0.0328(4) 0.047(2) Uani 1 1 d . . . C123 C 0.0966(11) -0.2183(11) -0.0442(7) 0.054(4) Uani 1 1 d . D . O124 O 0.0693(8) -0.3220(8) -0.0433(7) 0.119(4) Uani 1 1 d . . . C125 C 0.0031(10) -0.1800(9) -0.0660(6) 0.041(3) Uani 1 1 d . . . H15 H -0.081(9) -0.240(9) -0.058(5) 0.049 Uiso 1 1 calc . C 1 C12A C 0.018(3) -0.168(3) -0.1416(15) 0.056(8) Uiso 0.55 1 d P D 1 H700 H 0.10(2) -0.10(2) -0.146(11) 0.068 Uiso 0.55 1 calc P E 1 C12B C 0.011(3) -0.278(3) -0.1775(14) 0.101(10) Uiso 0.55 1 d P D 1 H701 H -0.0094 -0.2800 -0.2251 0.151 Uiso 0.55 1 calc PR D 1 H702 H -0.0511 -0.3481 -0.1599 0.151 Uiso 0.55 1 calc PR D 1 H703 H 0.0898 -0.2758 -0.1706 0.151 Uiso 0.55 1 calc PR D 1 C12C C -0.079(3) -0.140(3) -0.1730(15) 0.082(10) Uiso 0.55 1 d P D 1 H704 H -0.1594 -0.2040 -0.1668 0.123 Uiso 0.55 1 calc PR D 1 H705 H -0.0699 -0.1331 -0.2206 0.123 Uiso 0.55 1 calc PR D 1 H706 H -0.0678 -0.0664 -0.1515 0.123 Uiso 0.55 1 calc PR D 1 C12D C -0.039(3) -0.203(3) -0.1418(13) 0.035(7) Uiso 0.45 1 d P D 2 H707 H -0.069(18) -0.29(2) -0.156(10) 0.042 Uiso 0.45 1 calc P F 2 C12E C 0.079(3) -0.124(3) -0.1807(13) 0.047(7) Uiso 0.45 1 d P D 2 H708 H 0.1052 -0.0402 -0.1696 0.070 Uiso 0.45 1 calc PR D 2 H709 H 0.0574 -0.1428 -0.2287 0.070 Uiso 0.45 1 calc PR D 2 H710 H 0.1445 -0.1403 -0.1674 0.070 Uiso 0.45 1 calc PR D 2 C12F C -0.137(3) -0.172(3) -0.1614(16) 0.059(9) Uiso 0.45 1 d P D 2 H711 H -0.1071 -0.0878 -0.1494 0.089 Uiso 0.45 1 calc PR D 2 H712 H -0.2083 -0.2180 -0.1379 0.089 Uiso 0.45 1 calc PR D 2 H713 H -0.1588 -0.1891 -0.2094 0.089 Uiso 0.45 1 calc PR D 2 N129 N 0.0353(6) -0.0615(7) -0.0345(4) 0.0276(19) Uani 1 1 d . D . H17 H 0.1090 -0.0043 -0.0370 0.033 Uiso 1 1 calc R . . C130 C -0.0418(9) -0.0362(9) -0.0020(5) 0.028(2) Uani 1 1 d . . . O131 O -0.1533(5) -0.1130(6) 0.0013(3) 0.0363(18) Uani 1 1 d . D . N131 N 0.1841(7) 0.2718(7) 0.0785(3) 0.0183(18) Uani 1 1 d . . . C132 C 0.1363(7) 0.1597(8) 0.0520(4) 0.022(2) Uani 1 1 d . A . H18 H 0.1888 0.1275 0.0456 0.027 Uiso 1 1 calc R . . C133 C 0.0074(7) 0.0862(7) 0.0330(4) 0.016(2) Uani 1 1 d . A . C134 C -0.0668(8) 0.1351(9) 0.0491(5) 0.029(2) Uani 1 1 d . . . H19 H -0.1522 0.0878 0.0418 0.035 Uiso 1 1 calc R D . C135 C -0.0178(8) 0.2518(9) 0.0755(5) 0.028(2) Uani 1 1 d . A . H20 H -0.0695 0.2845 0.0833 0.033 Uiso 1 1 calc R . . C136 C 0.1075(8) 0.3206(8) 0.0906(4) 0.018(2) Uani 1 1 d . A . N141 N 0.2933(6) 0.5025(6) 0.1301(4) 0.0155(18) Uani 1 1 d . . . C142 C 0.1716(8) 0.4454(8) 0.1123(4) 0.021(2) Uani 1 1 d . A . S143 S 0.1087(2) 0.5390(2) 0.11263(13) 0.0290(6) Uani 1 1 d . . . C144 C 0.2502(8) 0.6591(8) 0.1377(5) 0.026(2) Uani 1 1 d . A . H21 H 0.2655 0.7376 0.1467 0.031 Uiso 1 1 calc R . . C145 C 0.3392(8) 0.6221(8) 0.1428(4) 0.020(2) Uani 1 1 d . A . Co2 Co 0.50574(10) 0.61403(10) 0.30230(6) 0.0194(3) Uani 1 1 d . . . N31 N 0.3120(7) 0.4955(7) 0.2811(4) 0.0211(19) Uani 1 1 d . A . C32 C 0.2374(9) 0.3756(8) 0.2690(4) 0.023(2) Uani 1 1 d . . . C33 C 0.1136(8) 0.3383(9) 0.2731(4) 0.028(2) Uani 1 1 d . A . H22 H 0.0512 0.2591 0.2653 0.033 Uiso 1 1 calc R . . S34 S 0.0903(2) 0.4554(2) 0.29402(12) 0.0286(6) Uani 1 1 d . . . C35 C 0.2451(8) 0.5504(8) 0.2976(4) 0.023(2) Uani 1 1 d . A . N41 N 0.4309(6) 0.7272(6) 0.3329(3) 0.0156(18) Uani 1 1 d . A . C42 C 0.3066(8) 0.6779(8) 0.3201(4) 0.019(2) Uani 1 1 d . . . C43 C 0.2465(8) 0.7443(9) 0.3307(5) 0.026(2) Uani 1 1 d . A . H23 H 0.1619 0.7107 0.3193 0.032 Uiso 1 1 calc R . . C44 C 0.3137(8) 0.8594(9) 0.3579(5) 0.024(2) Uani 1 1 d . . . H24 H 0.2742 0.9049 0.3649 0.029 Uiso 1 1 calc R A . C45 C 0.4382(8) 0.9105(8) 0.3755(4) 0.024(2) Uani 1 1 d . A . C46 C 0.4947(8) 0.8412(8) 0.3596(4) 0.020(2) Uani 1 1 d . . . H25 H 0.5801 0.8757 0.3679 0.024 Uiso 1 1 calc R A . C51 C 0.9769(9) 1.1911(10) 0.4407(6) 0.053(3) Uani 1 1 d . . . H51A H 1.0087 1.2653 0.4200 0.079 Uiso 1 1 calc R . . H51B H 0.9845 1.1325 0.4118 0.079 Uiso 1 1 calc R . . H51C H 1.0231 1.2036 0.4837 0.079 Uiso 1 1 calc R . . O52 O 0.8475(6) 1.1483(6) 0.4508(4) 0.044(2) Uani 1 1 d . . . C53 C 0.8194(10) 1.2244(10) 0.4810(6) 0.044(3) Uani 1 1 d . . . O54 O 0.8953(7) 1.3233(8) 0.5050(5) 0.085(3) Uani 1 1 d . . . C55 C 0.6831(9) 1.1749(9) 0.4898(5) 0.035(3) Uani 1 1 d . . . H26 H 0.658(8) 1.230(8) 0.470(4) 0.042 Uiso 1 1 calc . . . C56 C 0.6620(11) 1.1755(11) 0.5659(5) 0.045(3) Uani 1 1 d . . . H27 H 0.718(8) 1.256(9) 0.588(5) 0.054 Uiso 1 1 calc . . . C57 C 0.6895(11) 1.0879(11) 0.6001(5) 0.053(3) Uani 1 1 d . . . H57A H 0.6319 1.0079 0.5814 0.080 Uiso 1 1 calc R . . H57B H 0.6823 1.0954 0.6478 0.080 Uiso 1 1 calc R . . H57C H 0.7721 1.1042 0.5930 0.080 Uiso 1 1 calc R . . C58 C 0.5293(10) 1.1493(11) 0.5742(5) 0.056(4) Uani 1 1 d . . . H58A H 0.5110 1.2016 0.5485 0.084 Uiso 1 1 calc R . . H58B H 0.5207 1.1625 0.6212 0.084 Uiso 1 1 calc R . . H58C H 0.4730 1.0674 0.5582 0.084 Uiso 1 1 calc R . . N59 N 0.6083(6) 1.0577(6) 0.4524(3) 0.0217(18) Uani 1 1 d . A . H28 H 0.6279 1.0021 0.4576 0.026 Uiso 1 1 calc R . . C60 C 0.5079(8) 1.0345(8) 0.4095(4) 0.026(2) Uani 1 1 d . . . O61 O 0.4726(5) 1.1088(6) 0.4017(3) 0.0299(16) Uani 1 1 d . A . N91 N 0.5803(6) 0.4915(7) 0.2842(4) 0.0185(18) Uani 1 1 d . A . C92 C 0.6505(8) 0.4758(8) 0.2360(5) 0.022(2) Uani 1 1 d . . . C93 C 0.6997(8) 0.4074(8) 0.2565(5) 0.023(2) Uani 1 1 d . A . H29 H 0.7487 0.3879 0.2304 0.028 Uiso 1 1 calc R . . S94 S 0.6643(2) 0.3605(2) 0.33406(12) 0.0268(6) Uani 1 1 d . . . C95 C 0.5788(7) 0.4355(8) 0.3372(4) 0.019(2) Uani 1 1 d . A . N101 N 0.4829(6) 0.5299(6) 0.3941(4) 0.0167(18) Uani 1 1 d . A . C102 C 0.5154(8) 0.4447(8) 0.3960(4) 0.024(2) Uani 1 1 d . . . C103 C 0.4848(8) 0.3659(9) 0.4461(5) 0.030(3) Uani 1 1 d . A . H30 H 0.5124 0.3097 0.4463 0.037 Uiso 1 1 calc R . . C104 C 0.4127(9) 0.3712(9) 0.4962(5) 0.029(3) Uani 1 1 d . . . H31 H 0.3877 0.3169 0.5290 0.035 Uiso 1 1 calc R A . C105 C 0.3800(8) 0.4602(9) 0.4950(4) 0.025(2) Uani 1 1 d . A . C106 C 0.4149(8) 0.5368(9) 0.4432(4) 0.024(2) Uani 1 1 d . . . H32 H 0.3902 0.5952 0.4425 0.029 Uiso 1 1 calc R A . C111 C -0.0502(10) 0.5642(11) 0.4366(5) 0.058(4) Uani 1 1 d . . . H11A H -0.0012 0.6235 0.4074 0.087 Uiso 1 1 calc R . . H11B H -0.1230 0.5706 0.4441 0.087 Uiso 1 1 calc R . . H11C H -0.0738 0.4857 0.4158 0.087 Uiso 1 1 calc R . . O112 O 0.0216(6) 0.5838(7) 0.5014(4) 0.044(2) Uani 1 1 d . . . C113 C 0.1246(9) 0.5738(9) 0.4974(6) 0.034(3) Uani 1 1 d . . . O114 O 0.1612(6) 0.5616(7) 0.4455(4) 0.051(2) Uani 1 1 d . . . C115 C 0.1814(9) 0.5746(10) 0.5685(5) 0.032(3) Uani 1 1 d . . . H33 H 0.125(8) 0.501(8) 0.588(4) 0.038 Uiso 1 1 calc . . . C116 C 0.2008(10) 0.6797(10) 0.6166(5) 0.035(3) Uani 1 1 d . . . H34 H 0.120(8) 0.676(8) 0.618(4) 0.042 Uiso 1 1 calc . . . C117 C 0.2834(10) 0.7972(10) 0.5946(6) 0.060(4) Uani 1 1 d . . . H11D H 0.3651 0.8067 0.5940 0.090 Uiso 1 1 calc R . . H11E H 0.2853 0.8588 0.6254 0.090 Uiso 1 1 calc R . . H11F H 0.2540 0.8033 0.5499 0.090 Uiso 1 1 calc R . . C118 C 0.2397(12) 0.6643(13) 0.6884(5) 0.079(5) Uani 1 1 d . . . H11G H 0.3187 0.6672 0.6893 0.119 Uiso 1 1 calc R . . H11H H 0.1795 0.5883 0.7017 0.119 Uiso 1 1 calc R . . H11I H 0.2451 0.7276 0.7192 0.119 Uiso 1 1 calc R . . N119 N 0.2966(7) 0.5691(7) 0.5572(4) 0.029(2) Uani 1 1 d . A . H35 H 0.3665 0.6338 0.5604 0.035 Uiso 1 1 calc R . . C120 C 0.2905(9) 0.4633(9) 0.5422(5) 0.028(2) Uani 1 1 d . . . O121 O 0.2134(6) 0.3680(6) 0.5615(3) 0.0365(18) Uani 1 1 d . A . N151 N 0.5415(7) 0.7033(7) 0.2117(4) 0.0186(18) Uani 1 1 d . A . C152 C 0.4715(8) 0.7056(8) 0.1553(4) 0.019(2) Uani 1 1 d . . . C153 C 0.5361(8) 0.7898(8) 0.1135(4) 0.022(2) Uani 1 1 d . A . H36 H 0.5025 0.8014 0.0732 0.027 Uiso 1 1 calc R . . S154 S 0.6886(2) 0.8729(2) 0.14481(13) 0.0307(6) Uani 1 1 d . . . C155 C 0.6591(8) 0.7883(8) 0.2116(4) 0.021(2) Uani 1 1 d . A . N161 N 0.6973(6) 0.7456(6) 0.3217(4) 0.0172(18) Uani 1 1 d . A . C162 C 0.7474(8) 0.8042(8) 0.2692(5) 0.023(2) Uani 1 1 d . . . C163 C 0.8757(8) 0.8771(8) 0.2693(5) 0.029(2) Uani 1 1 d . A . H37 H 0.9101 0.9150 0.2312 0.035 Uiso 1 1 calc R . . C164 C 0.9477(9) 0.8905(9) 0.3267(6) 0.037(3) Uani 1 1 d . . . H38 H 1.0328 0.9390 0.3279 0.044 Uiso 1 1 calc R A . C165 C 0.8979(8) 0.8341(9) 0.3832(5) 0.028(3) Uani 1 1 d . A . C166 C 0.7700(8) 0.7597(8) 0.3784(5) 0.029(2) Uani 1 1 d . . . H39 H 0.7340 0.7187 0.4154 0.034 Uiso 1 1 calc R A . C171 C 0.7588(14) 0.5196(15) 0.5840(9) 0.115(6) Uani 1 1 d . . . H17A H 0.8090 0.5053 0.6170 0.172 Uiso 1 1 calc R . . H17B H 0.7284 0.4577 0.5472 0.172 Uiso 1 1 calc R . . H17C H 0.6903 0.5192 0.6046 0.172 Uiso 1 1 calc R . . O172 O 0.8308(8) 0.6328(10) 0.5589(5) 0.075(3) Uani 1 1 d . . . C173 C 0.9074(12) 0.7226(14) 0.6032(9) 0.064(4) Uani 1 1 d . . . O174 O 0.9184(11) 0.7197(11) 0.6622(6) 0.123(5) Uani 1 1 d . . . C175 C 0.9870(12) 0.8349(13) 0.5677(6) 0.051(4) Uani 1 1 d . . . H40 H 1.059(9) 0.827(9) 0.556(5) 0.061 Uiso 1 1 calc . . . C176 C 1.0401(14) 0.9517(15) 0.6147(7) 0.076(5) Uani 1 1 d . . . H41 H 1.076(11) 0.940(11) 0.657(6) 0.091 Uiso 1 1 calc . . . C177 C 1.1401(15) 1.0596(13) 0.5856(8) 0.098(6) Uani 1 1 d . . . H17D H 1.2035 1.0418 0.5724 0.146 Uiso 1 1 calc R . . H17E H 1.1752 1.1270 0.6192 0.146 Uiso 1 1 calc R . . H17F H 1.1050 1.0785 0.5467 0.146 Uiso 1 1 calc R . . C178 C 0.9325(15) 0.9772(16) 0.6317(7) 0.124(8) Uani 1 1 d . . . H17G H 0.9561 1.0281 0.6732 0.186 Uiso 1 1 calc R . . H17H H 0.8598 0.9029 0.6367 0.186 Uiso 1 1 calc R . . H17I H 0.9156 1.0162 0.5956 0.186 Uiso 1 1 calc R . . N179 N 0.9283(8) 0.8408(9) 0.5035(5) 0.061(3) Uani 1 1 d . A . H42 H 0.8574 0.8381 0.5032 0.074 Uiso 1 1 calc R . . C180 C 0.9799(9) 0.8503(10) 0.4440(6) 0.044(3) Uani 1 1 d . . . O181 O 1.0845(6) 0.8639(7) 0.4411(4) 0.054(2) Uani 1 1 d . A . N1 N 0.2669(7) 0.2039(8) 0.9027(4) 0.026(2) Uani 1 1 d . . . O1A O 0.1685(6) 0.2096(6) 0.9004(4) 0.045(2) Uani 1 1 d . . . O1B O 0.3632(6) 0.2861(6) 0.8826(3) 0.0356(18) Uani 1 1 d . . . O1C O 0.2720(5) 0.1188(6) 0.9288(3) 0.0312(16) Uani 1 1 d . . . N2 N 0.6227(8) 0.8030(8) 0.5092(4) 0.031(2) Uani 1 1 d . . . O2A O 0.5166(6) 0.7928(6) 0.5134(3) 0.0374(18) Uani 1 1 d . . . O2B O 0.6486(6) 0.7256(7) 0.5285(3) 0.0437(19) Uani 1 1 d . . . O2C O 0.7020(6) 0.8911(6) 0.4817(3) 0.0318(17) Uani 1 1 d . . . Cl3 Cl 0.7730(2) 0.1554(2) 0.25672(14) 0.0350(7) Uani 1 1 d . . . O3A O 0.7788(7) 0.1983(8) 0.1913(4) 0.056(2) Uani 1 1 d . . . O3B O 0.8436(6) 0.0925(6) 0.2610(4) 0.062(3) Uani 1 1 d . . . O3C O 0.6472(6) 0.0777(7) 0.2675(4) 0.051(2) Uani 1 1 d . . . O3D O 0.8252(6) 0.2565(6) 0.3059(4) 0.045(2) Uani 1 1 d . . . Cl4 Cl 0.1140(2) 0.8600(3) 0.15557(15) 0.0401(7) Uani 1 1 d . . . O4A O 0.0465(7) 0.7611(9) 0.1021(5) 0.082(3) Uani 1 1 d . . . O4B O 0.0744(8) 0.9458(8) 0.1500(4) 0.077(3) Uani 1 1 d . . . O4C O 0.2424(6) 0.9128(7) 0.1462(4) 0.054(2) Uani 1 1 d . . . O4D O 0.0918(8) 0.8121(9) 0.2195(4) 0.074(3) Uani 1 1 d . . . C200 C 0.6181(13) 0.8174(14) 0.7274(9) 0.113(6) Uani 1 1 d . . . H20A H 0.5404 0.8172 0.7264 0.170 Uiso 1 1 calc R . . H20B H 0.6748 0.8827 0.7040 0.170 Uiso 1 1 calc R . . H20C H 0.6512 0.8265 0.7737 0.170 Uiso 1 1 calc R . . C201 C 0.5995(13) 0.7014(15) 0.6936(7) 0.086(5) Uani 1 1 d . . . H20D H 0.5792 0.6969 0.6452 0.103 Uiso 1 1 calc R . . H20E H 0.6740 0.6944 0.7009 0.103 Uiso 1 1 calc R . . O202 O 0.4971(8) 0.6057(10) 0.7243(4) 0.076(3) Uani 1 1 d . . . C203 C 0.4553(14) 0.4879(18) 0.6942(7) 0.079(5) Uani 1 1 d . . . O204 O 0.4978(8) 0.4671(10) 0.6477(4) 0.088(3) Uani 1 1 d . . . C205 C 0.3506(13) 0.3998(14) 0.7290(7) 0.086(5) Uani 1 1 d . . . H20F H 0.3308 0.3199 0.7124 0.130 Uiso 1 1 calc R . . H20G H 0.2799 0.4110 0.7201 0.130 Uiso 1 1 calc R . . H20H H 0.3735 0.4114 0.7769 0.130 Uiso 1 1 calc R . . O206 O 0.6274(6) 0.9066(6) 0.9827(4) 0.0409(19) Uani 1 1 d . . . O207 O 0.2455(13) 0.0943(13) 0.4281(6) 0.155(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0183(7) 0.0219(8) 0.0191(8) 0.0003(6) 0.0027(6) 0.0123(6) C1A 0.066(14) 0.056(15) 0.091(18) 0.046(13) 0.015(13) 0.035(13) O2 0.068(6) 0.090(7) 0.044(5) 0.019(5) 0.032(4) 0.051(5) O3 0.041(5) 0.070(7) 0.062(6) 0.013(5) 0.007(4) 0.026(5) C4 0.033(7) 0.082(11) 0.064(10) 0.024(8) 0.003(7) 0.039(8) C6 0.076(10) 0.077(10) 0.023(7) -0.003(6) 0.019(6) 0.039(8) C7 0.041(8) 0.110(13) 0.061(9) -0.027(8) 0.004(6) 0.023(8) C8 0.136(14) 0.062(11) 0.063(10) -0.022(8) 0.017(9) 0.032(10) N9 0.055(6) 0.064(6) 0.014(5) 0.001(4) 0.015(4) 0.049(5) C10 0.030(6) 0.026(6) 0.019(6) 0.003(4) 0.012(4) 0.003(5) O11 0.038(4) 0.043(5) 0.050(5) 0.016(4) 0.024(3) 0.034(4) N11 0.012(4) 0.022(5) 0.016(5) 0.003(4) 0.003(3) 0.008(4) C12 0.026(5) 0.018(5) 0.020(6) 0.011(4) 0.007(4) 0.009(4) C13 0.021(5) 0.023(5) 0.024(6) 0.004(4) 0.009(4) 0.016(4) C14 0.032(6) 0.028(6) 0.028(6) 0.006(5) 0.012(5) 0.024(5) C15 0.036(6) 0.024(6) 0.030(6) 0.002(5) 0.007(5) 0.017(5) C16 0.027(5) 0.013(5) 0.018(5) -0.002(4) 0.000(4) 0.009(4) N21 0.012(4) 0.022(5) 0.018(5) -0.007(4) -0.001(3) 0.006(4) C22 0.015(5) 0.020(5) 0.020(6) -0.007(4) -0.008(4) 0.001(4) S23 0.0528(18) 0.0313(16) 0.0278(16) 0.0069(12) 0.0108(13) 0.0243(14) C24 0.036(6) 0.025(6) 0.018(6) -0.003(5) 0.012(5) 0.009(5) C25 0.018(5) 0.009(5) 0.020(6) -0.006(4) -0.006(4) -0.005(4) C61 0.049(7) 0.061(8) 0.047(8) -0.009(6) 0.006(6) 0.037(7) O62 0.037(4) 0.050(5) 0.037(5) -0.003(4) 0.003(3) 0.023(4) C63 0.038(7) 0.024(6) 0.042(7) -0.018(5) 0.003(5) 0.017(5) O64 0.049(5) 0.069(6) 0.015(4) 0.003(4) 0.003(3) 0.036(4) C65 0.028(6) 0.061(9) 0.031(7) 0.001(6) -0.008(5) 0.025(6) C66 0.019(6) 0.073(10) 0.058(9) -0.037(7) -0.009(6) 0.022(7) C67 0.047(8) 0.22(2) 0.059(10) -0.093(12) -0.004(7) 0.032(11) C68 0.038(8) 0.060(10) 0.117(13) -0.024(9) -0.037(8) 0.029(8) N69 0.024(5) 0.034(5) 0.039(5) -0.008(4) -0.002(4) 0.022(4) C70 0.029(6) 0.031(7) 0.034(7) -0.006(5) -0.003(5) 0.017(5) O71 0.038(4) 0.029(4) 0.046(5) -0.004(4) -0.010(3) 0.018(4) N71 0.018(4) 0.017(5) 0.024(5) -0.005(4) -0.003(4) 0.005(4) C72 0.026(5) 0.018(5) 0.018(6) -0.002(4) -0.001(4) 0.010(4) C73 0.022(5) 0.031(6) 0.015(5) 0.002(4) 0.005(4) 0.009(5) C74 0.025(6) 0.029(6) 0.032(7) 0.004(5) -0.004(5) 0.009(5) C75 0.020(5) 0.037(6) 0.025(6) 0.002(5) -0.008(4) 0.011(5) C76 0.029(6) 0.022(5) 0.017(5) -0.002(4) -0.006(4) 0.017(5) N81 0.013(4) 0.021(5) 0.018(5) -0.001(4) -0.001(4) 0.008(4) C82 0.012(5) 0.005(4) 0.030(6) 0.000(4) 0.007(4) -0.002(4) S83 0.0163(12) 0.0306(15) 0.0309(16) 0.0014(12) 0.0033(11) 0.0106(12) C84 0.021(5) 0.025(6) 0.030(6) 0.005(5) 0.010(4) 0.012(5) C85 0.027(5) 0.012(5) 0.019(5) -0.007(4) 0.002(4) 0.011(4) C121 0.068(9) 0.076(10) 0.072(9) 0.021(7) 0.021(7) 0.057(8) O122 0.060(5) 0.040(5) 0.052(5) 0.019(4) 0.011(4) 0.031(5) C123 0.040(8) 0.027(7) 0.095(11) -0.001(7) 0.028(7) 0.014(7) O124 0.051(6) 0.031(6) 0.272(15) 0.034(7) 0.037(7) 0.013(5) C125 0.047(7) 0.018(6) 0.052(8) -0.002(5) 0.015(6) 0.011(6) N129 0.019(4) 0.026(5) 0.031(5) -0.012(4) -0.002(4) 0.007(4) C130 0.028(6) 0.031(6) 0.025(6) 0.001(5) 0.002(5) 0.014(5) O131 0.018(4) 0.030(4) 0.056(5) -0.004(3) 0.001(3) 0.009(3) N131 0.025(4) 0.016(4) 0.012(4) -0.002(3) 0.004(3) 0.009(4) C132 0.015(5) 0.012(5) 0.039(6) 0.005(4) 0.009(4) 0.005(4) C133 0.021(5) 0.012(5) 0.018(5) 0.003(4) 0.003(4) 0.011(4) C134 0.019(5) 0.027(6) 0.040(7) 0.013(5) 0.008(5) 0.008(5) C135 0.017(5) 0.035(7) 0.035(6) 0.000(5) 0.003(4) 0.017(5) C136 0.018(5) 0.013(5) 0.024(6) 0.000(4) 0.000(4) 0.009(4) N141 0.009(4) 0.015(4) 0.021(5) -0.004(3) -0.003(3) 0.006(4) C142 0.026(5) 0.016(5) 0.021(5) 0.004(4) 0.003(4) 0.009(4) S143 0.0235(13) 0.0292(15) 0.0393(17) -0.0024(12) 0.0016(11) 0.0174(12) C144 0.035(6) 0.027(6) 0.032(6) 0.004(5) 0.006(5) 0.028(5) C145 0.026(5) 0.022(6) 0.017(5) -0.003(4) -0.002(4) 0.016(5) Co2 0.0168(7) 0.0222(8) 0.0222(8) -0.0002(6) 0.0041(6) 0.0119(6) N31 0.022(4) 0.025(5) 0.012(4) -0.004(4) 0.002(3) 0.008(4) C32 0.036(6) 0.018(6) 0.014(5) -0.001(4) 0.008(4) 0.011(5) C33 0.026(6) 0.027(6) 0.029(6) 0.004(5) 0.003(5) 0.013(5) S34 0.0157(12) 0.0305(15) 0.0372(16) -0.0040(12) 0.0044(11) 0.0097(12) C35 0.027(5) 0.030(6) 0.018(5) -0.002(4) 0.008(4) 0.019(5) N41 0.019(4) 0.015(4) 0.011(4) -0.002(3) -0.001(3) 0.007(4) C42 0.018(5) 0.028(6) 0.010(5) -0.001(4) 0.003(4) 0.012(4) C43 0.012(5) 0.033(6) 0.040(7) 0.002(5) -0.001(4) 0.016(5) C44 0.014(5) 0.030(6) 0.034(6) 0.007(5) 0.009(4) 0.014(5) C45 0.026(5) 0.021(5) 0.035(6) 0.004(4) 0.005(4) 0.018(5) C46 0.013(5) 0.016(5) 0.027(6) 0.001(4) 0.006(4) 0.003(4) C51 0.036(7) 0.055(8) 0.059(8) 0.019(6) 0.017(6) 0.013(6) O52 0.029(4) 0.030(5) 0.063(6) -0.006(4) 0.008(4) 0.007(4) C53 0.036(7) 0.028(7) 0.067(9) 0.002(6) 0.006(6) 0.014(6) O54 0.038(5) 0.042(6) 0.156(10) -0.029(6) -0.004(5) 0.009(5) C55 0.028(6) 0.017(6) 0.047(8) -0.006(5) -0.002(5) 0.001(5) C56 0.065(8) 0.044(7) 0.037(7) -0.022(6) -0.020(6) 0.039(7) C57 0.067(8) 0.072(9) 0.042(8) -0.004(6) -0.009(6) 0.053(8) C58 0.076(9) 0.083(10) 0.035(8) -0.006(7) 0.006(6) 0.059(8) N59 0.031(5) 0.020(4) 0.024(5) 0.005(3) 0.001(4) 0.020(4) C60 0.022(5) 0.024(6) 0.022(6) 0.007(4) 0.006(4) 0.003(5) O61 0.036(4) 0.031(4) 0.038(4) 0.005(3) 0.006(3) 0.027(4) N91 0.019(4) 0.016(5) 0.024(5) -0.003(4) 0.000(4) 0.012(4) C92 0.018(5) 0.022(5) 0.024(6) -0.006(4) -0.001(4) 0.010(4) C93 0.018(5) 0.021(6) 0.035(6) 0.003(5) 0.004(4) 0.012(5) S94 0.0316(14) 0.0329(16) 0.0279(15) 0.0042(12) 0.0082(11) 0.0246(13) C95 0.025(5) 0.015(5) 0.018(5) -0.002(4) 0.005(4) 0.010(4) N101 0.020(4) 0.017(5) 0.017(5) -0.001(3) 0.000(3) 0.013(4) C102 0.022(5) 0.020(5) 0.017(6) -0.002(4) -0.003(4) 0.002(4) C103 0.029(6) 0.035(7) 0.040(7) 0.000(5) 0.002(5) 0.026(5) C104 0.042(7) 0.027(6) 0.033(6) 0.009(5) 0.018(5) 0.026(5) C105 0.034(6) 0.032(6) 0.018(6) 0.001(5) 0.006(4) 0.022(5) C106 0.030(6) 0.039(6) 0.016(5) 0.000(5) 0.004(4) 0.026(5) C111 0.044(7) 0.072(9) 0.057(9) -0.024(7) -0.021(6) 0.033(7) O112 0.035(4) 0.052(5) 0.046(5) -0.010(4) -0.002(4) 0.024(4) C113 0.027(6) 0.025(6) 0.050(8) -0.002(5) 0.013(5) 0.012(5) O114 0.042(5) 0.088(7) 0.033(5) -0.003(4) 0.007(4) 0.039(5) C115 0.037(6) 0.046(7) 0.022(6) 0.006(5) 0.016(5) 0.027(6) C116 0.041(7) 0.042(7) 0.032(7) -0.004(5) 0.007(5) 0.029(6) C117 0.051(8) 0.047(9) 0.093(11) -0.008(7) 0.005(7) 0.034(7) C118 0.105(11) 0.130(14) 0.022(7) -0.014(8) -0.004(7) 0.075(11) N119 0.028(5) 0.032(5) 0.028(5) -0.003(4) 0.002(4) 0.015(4) C120 0.032(6) 0.029(6) 0.032(6) -0.006(5) -0.007(5) 0.023(5) O121 0.039(4) 0.034(5) 0.040(5) 0.004(3) 0.014(3) 0.019(4) N151 0.021(5) 0.018(5) 0.022(5) 0.000(4) 0.005(4) 0.013(4) C152 0.027(5) 0.013(5) 0.023(6) -0.001(4) 0.009(4) 0.014(4) C153 0.028(6) 0.021(6) 0.020(6) -0.001(4) -0.006(4) 0.015(5) S154 0.0288(14) 0.0269(15) 0.0312(16) 0.0073(12) 0.0057(11) 0.0086(12) C155 0.024(5) 0.022(5) 0.025(6) 0.003(4) 0.007(4) 0.016(5) N161 0.015(4) 0.012(4) 0.024(5) -0.004(4) 0.000(4) 0.007(4) C162 0.014(5) 0.027(6) 0.028(6) -0.010(5) -0.002(4) 0.012(5) C163 0.017(5) 0.022(6) 0.038(7) -0.003(5) 0.011(5) 0.001(4) C164 0.022(6) 0.035(7) 0.052(8) -0.018(6) -0.012(6) 0.016(5) C165 0.019(5) 0.033(6) 0.024(6) -0.012(5) -0.010(5) 0.010(5) C166 0.026(6) 0.031(6) 0.034(7) -0.015(5) -0.003(5) 0.020(5) C171 0.072(12) 0.091(14) 0.18(2) 0.011(13) 0.038(12) 0.039(11) O172 0.054(6) 0.090(8) 0.096(8) -0.030(7) -0.012(6) 0.052(6) C173 0.044(8) 0.078(12) 0.084(12) -0.024(10) -0.006(9) 0.044(9) O174 0.140(11) 0.152(12) 0.054(7) -0.003(8) -0.011(7) 0.056(9) C175 0.055(8) 0.072(10) 0.036(8) -0.026(7) -0.015(6) 0.043(8) C176 0.091(12) 0.105(14) 0.063(11) -0.017(10) -0.024(9) 0.077(11) C177 0.135(15) 0.068(11) 0.095(13) -0.008(10) -0.031(11) 0.058(12) C178 0.157(16) 0.19(2) 0.069(11) -0.071(12) -0.032(11) 0.132(16) N179 0.042(6) 0.111(10) 0.049(7) -0.032(6) -0.020(5) 0.057(6) C180 0.029(6) 0.059(8) 0.050(8) -0.016(6) -0.021(6) 0.030(6) O181 0.022(4) 0.074(6) 0.070(6) -0.010(4) -0.009(4) 0.028(4) N1 0.023(5) 0.024(5) 0.021(5) -0.006(4) -0.002(4) 0.004(5) O1A 0.031(4) 0.047(5) 0.063(5) 0.005(4) -0.003(4) 0.024(4) O1B 0.024(4) 0.031(4) 0.049(5) 0.007(3) 0.011(3) 0.009(4) O1C 0.033(4) 0.023(4) 0.040(4) 0.006(3) 0.004(3) 0.015(3) N2 0.033(6) 0.033(6) 0.034(6) -0.003(5) 0.001(4) 0.024(5) O2A 0.029(4) 0.038(5) 0.048(5) 0.000(3) 0.012(3) 0.018(4) O2B 0.055(5) 0.048(5) 0.050(5) 0.013(4) 0.010(4) 0.041(4) O2C 0.023(4) 0.032(4) 0.043(5) 0.007(3) 0.011(3) 0.014(3) Cl3 0.0240(15) 0.0379(17) 0.048(2) 0.0024(14) 0.0025(13) 0.0187(14) O3A 0.059(5) 0.070(6) 0.040(5) 0.017(4) 0.018(4) 0.029(5) O3B 0.045(5) 0.029(5) 0.119(7) -0.025(4) -0.021(5) 0.029(4) O3C 0.018(4) 0.045(5) 0.068(6) 0.016(4) 0.003(4) -0.003(4) O3D 0.038(5) 0.039(5) 0.060(5) -0.020(4) -0.010(4) 0.023(4) Cl4 0.0259(16) 0.0429(19) 0.056(2) 0.0058(15) 0.0094(14) 0.0195(15) O4A 0.036(5) 0.092(8) 0.096(7) -0.010(6) -0.004(5) 0.015(5) O4B 0.087(7) 0.106(8) 0.103(8) 0.066(6) 0.056(5) 0.087(7) O4C 0.020(4) 0.038(5) 0.096(7) -0.013(4) 0.020(4) 0.008(4) O4D 0.079(6) 0.138(9) 0.047(6) 0.057(6) 0.027(5) 0.077(7) C200 0.080(12) 0.094(14) 0.189(19) 0.029(13) 0.036(11) 0.056(11) C201 0.062(10) 0.118(15) 0.077(11) 0.018(10) 0.022(8) 0.040(10) O202 0.064(7) 0.112(9) 0.061(7) 0.009(6) 0.017(5) 0.049(7) C203 0.059(10) 0.129(16) 0.042(10) 0.014(10) -0.008(8) 0.041(10) O204 0.075(7) 0.156(10) 0.040(6) 0.003(6) 0.019(5) 0.061(7) C205 0.082(11) 0.125(15) 0.053(10) 0.019(9) 0.026(8) 0.047(11) O206 0.032(4) 0.034(5) 0.061(5) 0.012(4) 0.020(4) 0.017(4) O207 0.175(13) 0.156(14) 0.125(11) 0.027(9) 0.005(9) 0.072(11) _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 N71 2.120(8) . ? Co1 N21 2.119(8) . ? Co1 N141 2.149(7) . ? Co1 N131 2.150(7) . ? Co1 N11 2.156(7) . ? Co1 N81 2.193(7) . ? C1A O3 1.434(19) . ? C1B O2 1.53(4) . ? O2 C4 1.240(14) . ? O3 C4 1.313(14) . ? C4 C5 1.477(16) . ? C5 N9 1.463(12) . ? C5 C6 1.519(15) . ? C6 C8 1.532(18) . ? C6 C7 1.573(16) . ? N9 C10 1.333(11) . ? C10 O11 1.238(11) . ? C10 C13 1.487(12) . ? N11 C12 1.311(10) . ? N11 C16 1.318(11) . ? C12 C13 1.408(11) . ? C13 C14 1.403(12) . ? C14 C15 1.364(12) . ? C15 C16 1.407(12) . ? C16 C22 1.488(12) . ? N21 C22 1.349(11) . ? N21 C25 1.373(11) . ? C22 S23 1.678(10) . ? S23 C24 1.703(9) . ? C24 C25 1.330(13) . ? C25 C32 1.489(12) . ? C61 O62 1.459(11) . ? O62 C63 1.366(11) . ? C63 O64 1.165(11) . ? C63 C65 1.544(15) . ? C65 C66 1.496(15) . ? C65 N69 1.497(11) . ? C66 C68 1.511(18) . ? C66 C67 1.585(16) . ? N69 C70 1.337(11) . ? C70 O71 1.216(11) . ? C70 C73 1.513(12) . ? N71 C72 1.328(10) . ? N71 C76 1.347(11) . ? C72 C73 1.377(12) . ? C73 C74 1.370(12) . ? C74 C75 1.403(12) . ? C75 C76 1.367(12) . ? C76 C82 1.457(12) . ? N81 C82 1.319(10) . ? N81 C85 1.401(10) . ? C82 S83 1.730(8) . ? S83 C84 1.707(9) . ? C84 C85 1.365(11) . ? C85 C92 1.451(12) . ? C121 O122 1.473(11) . ? O122 C123 1.274(12) . ? C123 O124 1.198(13) . ? C123 C125 1.506(16) . ? C125 N129 1.459(11) . ? C125 C12D 1.53(3) . ? C125 C12A 1.53(3) . ? C12A C12B 1.49(4) . ? C12A C12C 1.52(4) . ? C12D C12F 1.49(4) . ? C12D C12E 1.59(4) . ? N129 C130 1.331(11) . ? C130 O131 1.262(10) . ? C130 C133 1.489(12) . ? N131 C132 1.321(10) . ? N131 C136 1.383(10) . ? C132 C133 1.424(11) . ? C133 C134 1.375(11) . ? C134 C135 1.370(12) . ? C135 C136 1.372(11) . ? C136 C142 1.425(11) . ? N141 C142 1.337(10) . ? N141 C145 1.352(11) . ? C142 S143 1.706(9) . ? S143 C144 1.708(9) . ? C144 C145 1.390(11) . ? C145 C152 1.461(11) . ? Co2 N101 2.125(8) . ? Co2 N41 2.135(7) . ? Co2 N151 2.131(8) . ? Co2 N31 2.136(7) . ? Co2 N161 2.146(7) . ? Co2 N91 2.184(7) . ? N31 C32 1.354(11) . ? N31 C35 1.357(10) . ? C32 C33 1.379(12) . ? C33 S34 1.685(9) . ? S34 C35 1.702(9) . ? C35 C42 1.457(12) . ? N41 C46 1.338(10) . ? N41 C42 1.355(10) . ? C42 C43 1.383(11) . ? C43 C44 1.355(12) . ? C44 C45 1.368(11) . ? C45 C46 1.397(11) . ? C45 C60 1.488(12) . ? C51 O52 1.455(11) . ? O52 C53 1.305(12) . ? C53 O54 1.205(12) . ? C53 C55 1.517(14) . ? C55 N59 1.456(11) . ? C55 C56 1.548(14) . ? C56 C57 1.495(15) . ? C56 C58 1.532(14) . ? N59 C60 1.363(10) . ? C60 O61 1.231(10) . ? N91 C95 1.298(10) . ? N91 C92 1.396(11) . ? C92 C93 1.344(11) . ? C93 S94 1.685(10) . ? S94 C95 1.733(9) . ? C95 C102 1.471(12) . ? N101 C102 1.326(11) . ? N101 C106 1.349(10) . ? C102 C103 1.387(13) . ? C103 C104 1.392(12) . ? C104 C105 1.374(12) . ? C105 C106 1.396(13) . ? C105 C120 1.504(12) . ? C111 O112 1.457(11) . ? O112 C113 1.345(11) . ? C113 O114 1.180(11) . ? C113 C115 1.536(14) . ? C115 N119 1.488(11) . ? C115 C116 1.516(13) . ? C116 C117 1.460(15) . ? C116 C118 1.529(14) . ? N119 C120 1.330(11) . ? C120 O121 1.230(11) . ? N151 C155 1.336(10) . ? N151 C152 1.384(11) . ? C152 C153 1.352(12) . ? C153 S154 1.719(9) . ? S154 C155 1.696(9) . ? C155 C162 1.471(12) . ? N161 C162 1.318(11) . ? N161 C166 1.347(10) . ? C162 C163 1.404(12) . ? C163 C164 1.355(12) . ? C164 C165 1.374(14) . ? C165 C166 1.397(12) . ? C165 C180 1.470(13) . ? C171 O172 1.420(17) . ? O172 C173 1.321(15) . ? C173 O174 1.175(15) . ? C173 C175 1.53(2) . ? C175 N179 1.452(14) . ? C175 C176 1.539(17) . ? C176 C177 1.51(2) . ? C176 C178 1.563(17) . ? N179 C180 1.358(14) . ? C180 O181 1.226(11) . ? N1 O1C 1.252(10) . ? N1 O1A 1.252(9) . ? N1 O1B 1.256(9) . ? N2 O2B 1.245(10) . ? N2 O2C 1.262(10) . ? N2 O2A 1.263(9) . ? Cl3 O3A 1.427(8) . ? Cl3 O3D 1.425(7) . ? Cl3 O3C 1.427(7) . ? Cl3 O3B 1.442(7) . ? Cl4 O4B 1.401(8) . ? Cl4 O4C 1.427(7) . ? Cl4 O4D 1.419(8) . ? Cl4 O4A 1.472(9) . ? C200 C201 1.496(18) . ? C201 O202 1.467(16) . ? O202 C203 1.417(19) . ? C203 O204 1.167(15) . ? C203 C205 1.486(19) . ? 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 N71 Co1 N21 175.1(3) . . ? N71 Co1 N141 83.9(3) . . ? N21 Co1 N141 100.7(3) . . ? N71 Co1 N131 96.9(3) . . ? N21 Co1 N131 85.9(3) . . ? N141 Co1 N131 77.6(3) . . ? N71 Co1 N11 97.6(3) . . ? N21 Co1 N11 78.0(3) . . ? N141 Co1 N11 173.9(3) . . ? N131 Co1 N11 96.4(3) . . ? N71 Co1 N81 76.1(3) . . ? N21 Co1 N81 100.9(3) . . ? N141 Co1 N81 104.5(3) . . ? N131 Co1 N81 172.3(3) . . ? N11 Co1 N81 81.6(3) . . ? C4 O2 C1B 114.0(17) . . ? C4 O3 C1A 113.7(13) . . ? O2 C4 O3 122.2(12) . . ? O2 C4 C5 120.5(13) . . ? O3 C4 C5 117.1(12) . . ? N9 C5 C4 114.3(10) . . ? N9 C5 C6 112.9(9) . . ? C4 C5 C6 110.4(10) . . ? C5 C6 C8 110.4(10) . . ? C5 C6 C7 111.8(10) . . ? C8 C6 C7 111.1(12) . . ? C10 N9 C5 122.1(8) . . ? O11 C10 N9 123.2(8) . . ? O11 C10 C13 121.2(9) . . ? N9 C10 C13 115.5(9) . . ? C12 N11 C16 120.0(8) . . ? C12 N11 Co1 125.4(6) . . ? C16 N11 Co1 114.4(6) . . ? N11 C12 C13 123.2(8) . . ? C14 C13 C12 115.8(8) . . ? C14 C13 C10 118.9(8) . . ? C12 C13 C10 125.3(9) . . ? C15 C14 C13 121.1(9) . . ? C14 C15 C16 117.5(9) . . ? N11 C16 C15 122.1(9) . . ? N11 C16 C22 116.0(8) . . ? C15 C16 C22 121.9(9) . . ? C22 N21 C25 108.6(8) . . ? C22 N21 Co1 113.8(6) . . ? C25 N21 Co1 137.1(6) . . ? N21 C22 C16 117.4(8) . . ? N21 C22 S23 115.6(7) . . ? C16 C22 S23 126.9(7) . . ? C22 S23 C24 88.9(5) . . ? C25 C24 S23 111.9(7) . . ? C24 C25 N21 115.0(9) . . ? C24 C25 C32 125.2(9) . . ? N21 C25 C32 119.8(8) . . ? C63 O62 C61 113.0(8) . . ? O64 C63 O62 125.5(9) . . ? O64 C63 C65 127.6(9) . . ? O62 C63 C65 106.8(9) . . ? C66 C65 N69 113.8(9) . . ? C66 C65 C63 113.0(10) . . ? N69 C65 C63 104.7(8) . . ? C65 C66 C68 115.0(11) . . ? C65 C66 C67 110.6(10) . . ? C68 C66 C67 111.5(12) . . ? C70 N69 C65 121.6(8) . . ? O71 C70 N69 123.4(9) . . ? O71 C70 C73 120.3(9) . . ? N69 C70 C73 116.2(9) . . ? C72 N71 C76 116.1(8) . . ? C72 N71 Co1 124.8(6) . . ? C76 N71 Co1 118.5(6) . . ? N71 C72 C73 124.1(9) . . ? C74 C73 C72 119.2(9) . . ? C74 C73 C70 120.3(9) . . ? C72 C73 C70 120.1(8) . . ? C73 C74 C75 118.0(10) . . ? C76 C75 C74 118.2(9) . . ? N71 C76 C75 124.2(8) . . ? N71 C76 C82 111.5(8) . . ? C75 C76 C82 124.2(9) . . ? C82 N81 C85 112.1(8) . . ? C82 N81 Co1 111.2(6) . . ? C85 N81 Co1 135.3(6) . . ? N81 C82 C76 121.9(8) . . ? N81 C82 S83 113.3(7) . . ? C76 C82 S83 124.8(7) . . ? C84 S83 C82 90.0(5) . . ? C85 C84 S83 111.5(7) . . ? C84 C85 N81 113.0(8) . . ? C84 C85 C92 123.8(8) . . ? N81 C85 C92 123.2(8) . . ? C123 O122 C121 117.6(9) . . ? O124 C123 O122 123.4(12) . . ? O124 C123 C125 121.8(12) . . ? O122 C123 C125 114.5(11) . . ? N129 C125 C12D 116.1(14) . . ? N129 C125 C123 111.7(9) . . ? C12D C125 C123 115.3(13) . . ? N129 C125 C12A 107.3(13) . . ? C12D C125 C12A 23.7(13) . . ? C123 C125 C12A 102.2(14) . . ? C12B C12A C12C 111(2) . . ? C12B C12A C125 113(2) . . ? C12C C12A C125 109(2) . . ? C125 C12D C12F 114(2) . . ? C125 C12D C12E 108(2) . . ? C12F C12D C12E 108(2) . . ? C130 N129 C125 124.3(8) . . ? O131 C130 N129 122.2(9) . . ? O131 C130 C133 119.5(8) . . ? N129 C130 C133 118.3(8) . . ? C132 N131 C136 119.9(7) . . ? C132 N131 Co1 125.9(6) . . ? C136 N131 Co1 114.2(5) . . ? N131 C132 C133 122.5(8) . . ? C134 C133 C132 116.1(8) . . ? C134 C133 C130 122.9(8) . . ? C132 C133 C130 121.0(8) . . ? C135 C134 C133 121.5(9) . . ? C136 C135 C134 120.0(9) . . ? C135 C136 N131 119.8(8) . . ? C135 C136 C142 125.8(8) . . ? N131 C136 C142 114.1(7) . . ? C142 N141 C145 112.4(7) . . ? C142 N141 Co1 112.3(6) . . ? C145 N141 Co1 133.4(6) . . ? N141 C142 C136 121.1(8) . . ? N141 C142 S143 113.2(6) . . ? C136 C142 S143 125.6(7) . . ? C142 S143 C144 90.5(4) . . ? C145 C144 S143 109.9(7) . . ? N141 C145 C144 114.0(8) . . ? N141 C145 C152 122.7(8) . . ? C144 C145 C152 123.2(8) . . ? N101 Co2 N41 95.7(3) . . ? N101 Co2 N151 176.2(3) . . ? N41 Co2 N151 85.9(3) . . ? N101 Co2 N31 84.2(3) . . ? N41 Co2 N31 78.5(3) . . ? N151 Co2 N31 99.5(3) . . ? N101 Co2 N161 98.9(3) . . ? N41 Co2 N161 97.2(3) . . ? N151 Co2 N161 77.5(3) . . ? N31 Co2 N161 175.0(3) . . ? N101 Co2 N91 77.0(3) . . ? N41 Co2 N91 172.7(3) . . ? N151 Co2 N91 101.3(3) . . ? N31 Co2 N91 101.3(3) . . ? N161 Co2 N91 83.3(3) . . ? C32 N31 C35 110.3(8) . . ? C32 N31 Co2 136.5(7) . . ? C35 N31 Co2 111.4(6) . . ? N31 C32 C33 114.6(8) . . ? N31 C32 C25 121.2(8) . . ? C33 C32 C25 124.2(8) . . ? C32 C33 S34 111.0(7) . . ? C33 S34 C35 90.2(4) . . ? N31 C35 C42 120.5(8) . . ? N31 C35 S34 113.8(7) . . ? C42 C35 S34 125.6(7) . . ? C46 N41 C42 118.4(8) . . ? C46 N41 Co2 126.5(6) . . ? C42 N41 Co2 115.0(6) . . ? N41 C42 C43 121.5(8) . . ? N41 C42 C35 113.8(8) . . ? C43 C42 C35 124.6(8) . . ? C44 C43 C42 118.5(8) . . ? C43 C44 C45 121.9(9) . . ? C44 C45 C46 116.8(8) . . ? C44 C45 C60 120.6(8) . . ? C46 C45 C60 122.6(8) . . ? N41 C46 C45 122.6(8) . . ? C53 O52 C51 117.1(9) . . ? O54 C53 O52 123.6(10) . . ? O54 C53 C55 121.5(10) . . ? O52 C53 C55 114.7(10) . . ? N59 C55 C53 111.7(9) . . ? N59 C55 C56 113.1(9) . . ? C53 C55 C56 110.5(9) . . ? C57 C56 C58 110.8(11) . . ? C57 C56 C55 111.6(9) . . ? C58 C56 C55 110.0(8) . . ? C60 N59 C55 121.3(8) . . ? O61 C60 N59 122.5(8) . . ? O61 C60 C45 121.5(8) . . ? N59 C60 C45 115.9(8) . . ? C95 N91 C92 111.5(8) . . ? C95 N91 Co2 111.4(6) . . ? C92 N91 Co2 135.6(7) . . ? C93 C92 N91 112.1(9) . . ? C93 C92 C85 124.5(8) . . ? N91 C92 C85 123.4(8) . . ? C92 C93 S94 113.7(7) . . ? C93 S94 C95 88.2(4) . . ? N91 C95 C102 120.7(8) . . ? N91 C95 S94 114.5(6) . . ? C102 C95 S94 124.6(7) . . ? C102 N101 C106 117.2(8) . . ? C102 N101 Co2 116.1(6) . . ? C106 N101 Co2 125.1(6) . . ? N101 C102 C103 123.2(9) . . ? N101 C102 C95 113.8(8) . . ? C103 C102 C95 122.8(9) . . ? C102 C103 C104 119.9(9) . . ? C105 C104 C103 117.2(10) . . ? C104 C105 C106 119.6(8) . . ? C104 C105 C120 120.4(9) . . ? C106 C105 C120 119.3(8) . . ? N101 C106 C105 122.9(9) . . ? C113 O112 C111 114.7(8) . . ? O114 C113 O112 123.2(10) . . ? O114 C113 C115 126.1(9) . . ? O112 C113 C115 110.6(8) . . ? N119 C115 C116 114.2(8) . . ? N119 C115 C113 105.2(7) . . ? C116 C115 C113 113.3(9) . . ? C117 C116 C115 114.4(10) . . ? C117 C116 C118 112.6(10) . . ? C115 C116 C118 110.0(9) . . ? C120 N119 C115 119.5(8) . . ? O121 C120 N119 124.7(9) . . ? O121 C120 C105 118.2(9) . . ? N119 C120 C105 117.0(9) . . ? C155 N151 C152 110.3(8) . . ? C155 N151 Co2 112.9(6) . . ? C152 N151 Co2 136.3(6) . . ? C153 C152 N151 114.4(8) . . ? C153 C152 C145 123.7(9) . . ? N151 C152 C145 121.9(8) . . ? C152 C153 S154 110.9(7) . . ? C155 S154 C153 89.6(5) . . ? N151 C155 C162 118.6(8) . . ? N151 C155 S154 114.7(6) . . ? C162 C155 S154 126.6(7) . . ? C162 N161 C166 119.4(8) . . ? C162 N161 Co2 114.7(6) . . ? C166 N161 Co2 125.2(7) . . ? N161 C162 C163 121.9(9) . . ? N161 C162 C155 115.0(8) . . ? C163 C162 C155 123.0(9) . . ? C164 C163 C162 117.9(10) . . ? C163 C164 C165 121.6(10) . . ? C164 C165 C166 117.2(9) . . ? C164 C165 C180 119.6(10) . . ? C166 C165 C180 123.2(10) . . ? N161 C166 C165 121.9(10) . . ? C173 O172 C171 117.5(14) . . ? O174 C173 O172 126.3(17) . . ? O174 C173 C175 122.5(14) . . ? O172 C173 C175 111.2(14) . . ? N179 C175 C176 113.2(11) . . ? N179 C175 C173 113.5(11) . . ? C176 C175 C173 113.2(12) . . ? C175 C176 C177 113.9(13) . . ? C175 C176 C178 109.0(12) . . ? C177 C176 C178 109.6(14) . . ? C180 N179 C175 123.1(9) . . ? O181 C180 N179 122.2(9) . . ? O181 C180 C165 122.6(11) . . ? N179 C180 C165 115.0(9) . . ? O1C N1 O1A 119.8(8) . . ? O1C N1 O1B 119.1(8) . . ? O1A N1 O1B 121.0(9) . . ? O2B N2 O2C 119.5(8) . . ? O2B N2 O2A 121.6(9) . . ? O2C N2 O2A 118.8(8) . . ? O3A Cl3 O3D 107.9(5) . . ? O3A Cl3 O3C 109.5(5) . . ? O3D Cl3 O3C 110.0(5) . . ? O3A Cl3 O3B 109.2(5) . . ? O3D Cl3 O3B 109.7(4) . . ? O3C Cl3 O3B 110.5(5) . . ? O4B Cl4 O4C 109.7(5) . . ? O4B Cl4 O4D 111.1(5) . . ? O4C Cl4 O4D 110.2(5) . . ? O4B Cl4 O4A 109.6(6) . . ? O4C Cl4 O4A 107.7(5) . . ? O4D Cl4 O4A 108.5(6) . . ? O202 C201 C200 106.4(12) . . ? C203 O202 C201 115.6(11) . . ? O204 C203 O202 123.0(16) . . ? O204 C203 C205 126.6(18) . . ? O202 C203 C205 110.4(13) . . ? _diffrn_measured_fraction_theta_max 0.970 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.970 _refine_diff_density_max 0.502 _refine_diff_density_min -0.616 _refine_diff_density_rms 0.088