# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Voloshin, Yan' _publ_contact_author_email voloshin@ineos.ac.ru _publ_section_title ; Formation of the second superhydrophobic shell around an encapsulated metal ion: synthesis, X-ray structure and electrochemical study of the clathrochelate and bis-clathrochelate iron(II) and cobalt(II, III) dioximates with ribbed perfluoroarylsulfide substituents ; loop_ _publ_author_name Y.Voloshin I.Makarenko A.Belov V.Platonov A.Maksimov ; A.Vologzhanina ; Z.Starikova A.Dolganov V.Novikov Yu.Bubnov # Attachment '- Fe((CF3C6F4S)2Gm)3(Bn-C4H9)2.CIF' data_1 _database_code_depnum_ccdc_archive 'CCDC 797962' #TrackingRef '- Fe((CF3C6F4S)2Gm)3(Bn-C4H9)2.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H18 B2 F42 Fe N6 O6 S6' _chemical_formula_sum 'C56 H18 B2 F42 Fe N6 O6 S6' _chemical_formula_weight 1938.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 10.9913(4) _cell_length_b 21.1116(7) _cell_length_c 58.133(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 13489.3(8) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 658 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 22.61 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.909 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7632 _exptl_absorpt_coefficient_mu 0.583 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8632 _exptl_absorpt_correction_T_max 0.9387 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998)' _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 Apex 2 CCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 146982 _diffrn_reflns_av_R_equivalents 0.0754 _diffrn_reflns_av_sigmaI/netI 0.0382 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -76 _diffrn_reflns_limit_l_max 76 _diffrn_reflns_theta_min 1.93 _diffrn_reflns_theta_max 28.00 _reflns_number_total 16295 _reflns_number_gt 12840 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_cell_refinement 'APEX2 (Bruker, 2005)' _computing_data_reduction 'APEX2 (Bruker, 2005)' _computing_structure_solution 'SHELXTL ver. 5.1 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXTL ver. 5.1 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL ver. 5.1 (Sheldrick, 2008)' _computing_publication_material 'SHELXTL ver. 5.1 (Sheldrick, 2008)' _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^)+(0.0300P)^2^+60.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16295 _refine_ls_number_parameters 1074 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0748 _refine_ls_R_factor_gt 0.0546 _refine_ls_wR_factor_ref 0.1231 _refine_ls_wR_factor_gt 0.1127 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.018 _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 Fe1 Fe 0.16489(4) 0.44388(2) 0.124303(7) 0.01153(9) Uani 1 1 d . . . S1 S -0.10535(8) 0.58690(4) 0.148701(14) 0.01821(17) Uani 1 1 d . . . S2 S 0.07958(8) 0.64677(4) 0.110232(14) 0.01740(16) Uani 1 1 d . . . S3 S -0.03228(7) 0.27654(4) 0.095878(14) 0.01587(16) Uani 1 1 d . . . S4 S 0.17936(8) 0.32580(4) 0.060323(14) 0.01809(17) Uani 1 1 d . . . S5 S 0.37666(7) 0.34496(4) 0.179787(14) 0.01867(17) Uani 1 1 d . . . S6 S 0.55196(7) 0.42988(4) 0.147046(14) 0.01822(17) Uani 1 1 d . . . F1 F -0.25729(19) 0.49876(10) 0.17729(3) 0.0250(4) Uani 1 1 d . . . F2 F -0.2690(2) 0.49154(11) 0.22262(4) 0.0343(5) Uani 1 1 d . . . F3 F -0.0249(3) 0.5827(2) 0.26378(5) 0.0749(11) Uani 1 1 d . . . F4 F -0.2126(3) 0.59997(17) 0.26018(4) 0.0722(11) Uani 1 1 d . . . F5 F -0.1446(3) 0.50673(13) 0.26056(4) 0.0605(9) Uani 1 1 d . . . F6 F 0.0423(2) 0.64518(12) 0.22850(4) 0.0351(6) Uani 1 1 d . . . F7 F 0.0540(2) 0.65112(11) 0.18327(4) 0.0318(5) Uani 1 1 d . . . F8 F 0.26520(19) 0.68910(10) 0.07672(3) 0.0246(5) Uani 1 1 d . . . F9 F 0.2380(2) 0.71055(10) 0.03218(3) 0.0256(5) Uani 1 1 d . . . F10 F -0.0891(3) 0.72263(16) 0.00597(4) 0.0598(9) Uani 1 1 d . . . F11 F 0.0996(3) 0.71807(13) -0.00236(4) 0.0446(7) Uani 1 1 d . . . F12 F -0.0091(3) 0.63521(11) -0.00466(4) 0.0392(6) Uani 1 1 d . . . F13 F -0.1581(2) 0.62469(14) 0.03546(4) 0.0418(6) Uani 1 1 d . . . F14 F -0.1272(2) 0.60090(13) 0.08051(4) 0.0368(6) Uani 1 1 d . . . F15 F 0.21472(17) 0.26978(9) 0.12150(3) 0.0185(4) Uani 1 1 d . . . F16 F 0.27290(17) 0.19140(9) 0.15499(3) 0.0210(4) Uani 1 1 d . . . F17 F 0.0418(2) 0.05387(10) 0.17837(4) 0.0327(5) Uani 1 1 d . . . F18 F 0.2228(2) 0.06504(10) 0.16523(4) 0.0290(5) Uani 1 1 d . . . F19 F 0.1566(2) 0.12743(10) 0.19160(3) 0.0281(5) Uani 1 1 d . . . F20 F -0.1184(2) 0.09941(10) 0.15134(4) 0.0295(5) Uani 1 1 d . . . F21 F -0.18040(18) 0.18172(10) 0.11925(4) 0.0266(5) Uani 1 1 d . . . F22 F 0.3870(2) 0.33634(11) 0.02836(4) 0.0347(6) Uani 1 1 d . . . F23 F 0.4286(3) 0.42351(13) -0.00319(5) 0.0471(7) Uani 1 1 d . . . F24 F 0.1737(3) 0.53727(14) -0.02309(4) 0.0533(8) Uani 1 1 d . . . F25 F 0.3670(3) 0.52616(13) -0.02297(5) 0.0542(8) Uani 1 1 d . . . F26 F 0.2825(3) 0.59092(11) 0.00061(4) 0.0462(7) Uani 1 1 d . . . F27 F 0.0824(2) 0.53634(11) 0.02200(4) 0.0360(6) Uani 1 1 d . . . F28 F 0.04252(19) 0.44895(10) 0.05393(4) 0.0278(5) Uani 1 1 d . . . F29 F 0.2863(2) 0.23949(10) 0.20731(4) 0.0278(5) Uani 1 1 d . . . F30 F 0.1324(2) 0.24044(11) 0.24209(4) 0.0356(6) Uani 1 1 d . . . F31 F -0.0070(3) 0.30115(13) 0.26853(5) 0.0483(7) Uani 1 1 d . . . F32 F 0.0418(3) 0.39827(15) 0.27317(4) 0.0497(7) Uani 1 1 d . . . F33 F -0.1008(2) 0.37345(12) 0.24968(4) 0.0399(6) Uani 1 1 d . . . F34 F 0.0745(2) 0.46071(10) 0.23158(4) 0.0303(5) Uani 1 1 d . . . F35 F 0.2328(2) 0.45898(9) 0.19689(3) 0.0240(4) Uani 1 1 d . . . F36 F 0.7547(2) 0.47596(11) 0.11849(4) 0.0299(5) Uani 1 1 d . . . F37 F 0.8380(2) 0.43117(11) 0.07929(4) 0.0313(5) Uani 1 1 d . . . F38 F 0.6516(2) 0.33412(12) 0.03805(4) 0.0364(6) Uani 1 1 d . . . F39 F 0.8373(2) 0.34268(11) 0.04936(4) 0.0333(5) Uani 1 1 d . . . F40 F 0.7344(2) 0.25971(10) 0.05780(4) 0.0304(5) Uani 1 1 d . . . F41 F 0.5190(2) 0.28094(11) 0.07804(4) 0.0324(5) Uani 1 1 d . . . F42 F 0.4409(2) 0.32355(10) 0.11804(4) 0.0303(5) Uani 1 1 d . . . O1 O -0.0113(2) 0.45683(10) 0.16067(4) 0.0145(4) Uani 1 1 d . . . O2 O 0.2281(2) 0.54061(11) 0.09125(4) 0.0159(5) Uani 1 1 d . . . O3 O -0.0471(2) 0.36671(10) 0.13467(4) 0.0147(4) Uani 1 1 d . . . O4 O 0.3095(2) 0.43405(10) 0.08297(4) 0.0145(4) Uani 1 1 d . . . O5 O 0.1162(2) 0.36079(10) 0.16279(4) 0.0142(4) Uani 1 1 d . . . O6 O 0.4000(2) 0.49810(11) 0.11353(4) 0.0151(4) Uani 1 1 d . . . N1 N 0.0527(2) 0.48672(12) 0.14386(4) 0.0134(5) Uani 1 1 d . . . N2 N 0.1521(2) 0.52270(13) 0.10862(4) 0.0135(5) Uani 1 1 d . . . N3 N 0.0377(2) 0.38348(12) 0.11867(4) 0.0133(5) Uani 1 1 d . . . N4 N 0.2169(2) 0.40926(12) 0.09576(4) 0.0138(5) Uani 1 1 d . . . N5 N 0.2025(2) 0.39152(12) 0.15016(4) 0.0132(5) Uani 1 1 d . . . N6 N 0.3334(2) 0.46347(12) 0.12855(4) 0.0138(5) Uani 1 1 d . . . C1 C 0.0180(3) 0.54355(15) 0.13780(5) 0.0139(6) Uani 1 1 d . . . C2 C 0.0839(3) 0.56656(15) 0.11791(5) 0.0137(6) Uani 1 1 d . . . C3 C 0.0520(3) 0.34560(15) 0.10101(5) 0.0129(6) Uani 1 1 d . . . C4 C 0.1517(3) 0.36460(14) 0.08642(5) 0.0135(6) Uani 1 1 d . . . C5 C 0.3144(3) 0.39030(15) 0.15763(5) 0.0144(6) Uani 1 1 d . . . C6 C 0.3930(3) 0.42990(15) 0.14376(5) 0.0150(6) Uani 1 1 d . . . C7 C -0.1023(3) 0.35824(16) 0.17704(6) 0.0184(7) Uani 1 1 d . . . H7A H -0.0903 0.3808 0.1914 0.022 Uiso 1 1 calc R . . H7B H -0.1845 0.3671 0.1719 0.022 Uiso 1 1 calc R . . C8 C -0.0923(3) 0.28730(17) 0.18186(6) 0.0231(7) Uani 1 1 d . . . H8A H -0.1098 0.2643 0.1678 0.028 Uiso 1 1 calc R . . H8B H -0.0092 0.2777 0.1862 0.028 Uiso 1 1 calc R . . C9 C -0.1774(4) 0.26380(18) 0.20070(7) 0.0305(9) Uani 1 1 d . . . H9A H -0.1625 0.2880 0.2146 0.037 Uiso 1 1 calc R . . H9B H -0.2607 0.2716 0.1960 0.037 Uiso 1 1 calc R . . C10 C -0.1626(5) 0.1938(2) 0.20608(9) 0.0488(13) Uani 1 1 d . . . H10A H -0.2191 0.1819 0.2179 0.073 Uiso 1 1 calc R . . H10B H -0.0811 0.1859 0.2113 0.073 Uiso 1 1 calc R . . H10C H -0.1783 0.1694 0.1925 0.073 Uiso 1 1 calc R . . C11 C 0.4330(3) 0.53049(16) 0.07197(5) 0.0170(6) Uani 1 1 d . . . H11A H 0.4885 0.4977 0.0668 0.020 Uiso 1 1 calc R . . H11B H 0.3872 0.5448 0.0587 0.020 Uiso 1 1 calc R . . C12 C 0.5077(3) 0.58625(16) 0.08132(6) 0.0195(7) Uani 1 1 d . . . H12A H 0.4524 0.6174 0.0877 0.023 Uiso 1 1 calc R . . H12B H 0.5588 0.5710 0.0937 0.023 Uiso 1 1 calc R . . C13 C 0.5878(3) 0.61861(17) 0.06359(6) 0.0244(8) Uani 1 1 d . . . H13A H 0.6349 0.5866 0.0556 0.029 Uiso 1 1 calc R . . H13B H 0.6446 0.6462 0.0715 0.029 Uiso 1 1 calc R . . C14 C 0.5185(4) 0.65762(18) 0.04584(6) 0.0281(8) Uani 1 1 d . . . H14A H 0.5747 0.6748 0.0349 0.042 Uiso 1 1 calc R . . H14B H 0.4764 0.6915 0.0534 0.042 Uiso 1 1 calc R . . H14C H 0.4608 0.6310 0.0381 0.042 Uiso 1 1 calc R . . C15 C -0.0997(3) 0.57429(15) 0.17880(5) 0.0153(6) Uani 1 1 d . . . C16 C -0.1811(3) 0.53417(16) 0.18953(6) 0.0188(7) Uani 1 1 d . . . C17 C -0.1872(3) 0.53051(16) 0.21324(6) 0.0204(7) Uani 1 1 d . . . C18 C -0.1117(3) 0.56678(16) 0.22715(6) 0.0193(7) Uani 1 1 d . . . C19 C -0.0303(3) 0.60705(17) 0.21636(6) 0.0211(7) Uani 1 1 d . . . C20 C -0.0241(3) 0.61043(16) 0.19270(6) 0.0193(7) Uani 1 1 d . . . C21 C -0.1233(4) 0.56435(18) 0.25314(6) 0.0272(8) Uani 1 1 d . . . C22 C 0.0686(3) 0.64580(15) 0.07997(5) 0.0164(6) Uani 1 1 d . . . C23 C 0.1599(3) 0.67283(15) 0.06685(6) 0.0168(6) Uani 1 1 d . . . C24 C 0.1448(3) 0.68488(15) 0.04356(6) 0.0192(7) Uani 1 1 d . . . C25 C 0.0360(3) 0.67112(16) 0.03267(6) 0.0204(7) Uani 1 1 d . . . C26 C -0.0534(3) 0.64112(19) 0.04569(6) 0.0241(8) Uani 1 1 d . . . C27 C -0.0377(3) 0.62852(18) 0.06866(6) 0.0231(7) Uani 1 1 d . . . C28 C 0.0097(4) 0.68713(18) 0.00781(6) 0.0258(8) Uani 1 1 d . . . C29 C 0.0138(3) 0.22913(15) 0.11938(5) 0.0143(6) Uani 1 1 d . . . C30 C 0.1296(3) 0.22930(15) 0.12892(6) 0.0157(6) Uani 1 1 d . . . C31 C 0.1607(3) 0.18795(15) 0.14626(5) 0.0160(6) Uani 1 1 d . . . C32 C 0.0804(3) 0.14217(15) 0.15415(5) 0.0164(6) Uani 1 1 d . . . C33 C -0.0347(3) 0.14131(16) 0.14454(6) 0.0192(7) Uani 1 1 d . . . C34 C -0.0677(3) 0.18452(16) 0.12776(6) 0.0177(7) Uani 1 1 d . . . C35 C 0.1244(3) 0.09672(16) 0.17244(6) 0.0215(7) Uani 1 1 d . . . C36 C 0.2129(3) 0.38947(16) 0.04185(5) 0.0162(6) Uani 1 1 d . . . C37 C 0.3111(3) 0.38535(17) 0.02703(6) 0.0221(7) Uani 1 1 d . . . C38 C 0.3321(4) 0.43121(19) 0.01050(6) 0.0278(8) Uani 1 1 d . . . C39 C 0.2566(4) 0.48310(18) 0.00828(6) 0.0259(8) Uani 1 1 d . . . C40 C 0.1597(3) 0.48730(17) 0.02349(6) 0.0225(7) Uani 1 1 d . . . C41 C 0.1378(3) 0.44218(17) 0.03992(6) 0.0191(7) Uani 1 1 d . . . C42 C 0.2714(5) 0.5345(2) -0.00946(7) 0.0378(10) Uani 1 1 d . . . C43 C 0.2642(3) 0.34885(16) 0.20130(5) 0.0157(6) Uani 1 1 d . . . C44 C 0.2346(3) 0.29447(16) 0.21318(6) 0.0190(7) Uani 1 1 d . . . C45 C 0.1547(3) 0.29517(17) 0.23139(6) 0.0211(7) Uani 1 1 d . . . C46 C 0.0991(3) 0.35120(18) 0.23821(6) 0.0229(7) Uani 1 1 d . . . C47 C 0.1273(3) 0.40579(17) 0.22586(6) 0.0211(7) Uani 1 1 d . . . C48 C 0.2089(3) 0.40489(16) 0.20807(5) 0.0176(7) Uani 1 1 d . . . C49 C 0.0082(4) 0.3557(2) 0.25758(7) 0.0309(9) Uani 1 1 d . . . C50 C 0.5952(3) 0.40162(15) 0.11962(5) 0.0148(6) Uani 1 1 d . . . C51 C 0.6960(3) 0.42734(16) 0.10886(6) 0.0178(7) Uani 1 1 d . . . C52 C 0.7389(3) 0.40372(17) 0.08819(6) 0.0191(7) Uani 1 1 d . . . C53 C 0.6832(3) 0.35332(16) 0.07733(6) 0.0183(7) Uani 1 1 d . . . C54 C 0.5798(3) 0.32882(16) 0.08793(6) 0.0187(7) Uani 1 1 d . . . C55 C 0.5385(3) 0.35139(16) 0.10873(6) 0.0196(7) Uani 1 1 d . . . C56 C 0.7266(3) 0.32279(18) 0.05536(6) 0.0232(7) Uani 1 1 d . . . B1 B -0.0106(3) 0.38614(17) 0.15866(6) 0.0142(7) Uani 1 1 d . . . B2 B 0.3419(3) 0.50085(17) 0.08994(6) 0.0144(7) 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 Fe1 0.0113(2) 0.0127(2) 0.0106(2) -0.00073(16) 0.00015(16) 0.00033(17) S1 0.0174(4) 0.0214(4) 0.0158(4) -0.0004(3) 0.0018(3) 0.0070(3) S2 0.0243(4) 0.0134(4) 0.0145(4) 0.0000(3) 0.0012(3) 0.0017(3) S3 0.0164(4) 0.0151(4) 0.0161(4) -0.0002(3) -0.0048(3) -0.0019(3) S4 0.0254(4) 0.0155(4) 0.0134(4) -0.0031(3) 0.0001(3) 0.0001(3) S5 0.0156(4) 0.0278(4) 0.0126(4) 0.0037(3) 0.0002(3) 0.0065(3) S6 0.0120(4) 0.0272(4) 0.0155(4) -0.0040(3) -0.0009(3) 0.0000(3) F1 0.0235(11) 0.0263(11) 0.0251(10) -0.0033(9) -0.0034(9) -0.0089(9) F2 0.0335(13) 0.0368(13) 0.0326(12) 0.0078(10) 0.0095(10) -0.0153(11) F3 0.064(2) 0.140(3) 0.0211(13) 0.0106(17) -0.0138(13) -0.039(2) F4 0.103(3) 0.093(2) 0.0209(13) -0.0015(14) 0.0152(15) 0.065(2) F5 0.116(3) 0.0403(15) 0.0250(13) 0.0104(11) 0.0061(16) -0.0138(17) F6 0.0382(13) 0.0429(14) 0.0241(11) -0.0089(10) -0.0040(10) -0.0176(11) F7 0.0312(12) 0.0384(13) 0.0259(11) -0.0025(10) 0.0067(9) -0.0192(10) F8 0.0234(11) 0.0298(11) 0.0207(10) 0.0026(9) -0.0043(8) -0.0104(9) F9 0.0323(12) 0.0268(11) 0.0177(10) 0.0015(8) 0.0036(9) -0.0092(9) F10 0.069(2) 0.085(2) 0.0255(13) 0.0089(14) -0.0053(13) 0.0500(18) F11 0.0626(18) 0.0524(16) 0.0190(11) 0.0089(11) -0.0075(12) -0.0234(14) F12 0.0590(17) 0.0340(13) 0.0246(12) -0.0049(10) -0.0163(11) -0.0068(12) F13 0.0223(12) 0.0753(19) 0.0276(12) 0.0035(12) -0.0071(10) -0.0108(12) F14 0.0204(11) 0.0615(17) 0.0284(12) 0.0078(11) 0.0017(9) -0.0143(11) F15 0.0133(9) 0.0191(10) 0.0231(10) 0.0055(8) -0.0003(8) -0.0045(7) F16 0.0159(10) 0.0251(10) 0.0219(10) 0.0057(8) -0.0060(8) -0.0027(8) F17 0.0367(13) 0.0262(11) 0.0353(12) 0.0149(10) -0.0065(10) -0.0113(10) F18 0.0355(13) 0.0249(11) 0.0265(11) 0.0045(9) -0.0028(9) 0.0101(10) F19 0.0419(13) 0.0274(11) 0.0151(10) 0.0006(8) -0.0067(9) -0.0039(10) F20 0.0237(11) 0.0274(11) 0.0374(13) 0.0129(10) -0.0026(10) -0.0115(9) F21 0.0160(10) 0.0290(11) 0.0349(12) 0.0068(9) -0.0078(9) -0.0064(9) F22 0.0314(13) 0.0355(13) 0.0373(13) -0.0021(10) 0.0135(10) 0.0139(10) F23 0.0472(16) 0.0513(16) 0.0429(15) 0.0003(13) 0.0324(13) 0.0026(13) F24 0.082(2) 0.0500(17) 0.0281(13) 0.0155(12) -0.0101(14) -0.0079(16) F25 0.081(2) 0.0454(16) 0.0357(14) 0.0042(12) 0.0341(15) -0.0092(15) F26 0.077(2) 0.0268(13) 0.0346(13) 0.0017(11) 0.0151(13) -0.0105(13) F27 0.0451(14) 0.0269(12) 0.0360(13) 0.0120(10) 0.0082(11) 0.0126(11) F28 0.0239(11) 0.0293(11) 0.0300(11) 0.0087(9) 0.0113(9) 0.0083(9) F29 0.0358(12) 0.0183(10) 0.0293(11) 0.0001(9) 0.0031(10) 0.0041(9) F30 0.0444(15) 0.0250(12) 0.0375(13) 0.0088(10) 0.0141(11) -0.0064(10) F31 0.0491(16) 0.0492(16) 0.0466(16) 0.0156(13) 0.0286(13) 0.0038(13) F32 0.0521(17) 0.072(2) 0.0250(12) -0.0157(13) 0.0156(12) -0.0189(15) F33 0.0248(12) 0.0549(16) 0.0400(14) -0.0011(12) 0.0133(11) 0.0042(11) F34 0.0361(13) 0.0277(11) 0.0272(11) -0.0013(9) 0.0086(10) 0.0127(10) F35 0.0355(12) 0.0193(10) 0.0171(9) 0.0032(8) 0.0064(9) 0.0026(9) F36 0.0214(11) 0.0317(12) 0.0368(12) -0.0107(10) 0.0050(10) -0.0130(9) F37 0.0231(11) 0.0379(13) 0.0329(12) -0.0044(10) 0.0141(9) -0.0126(10) F38 0.0389(14) 0.0525(15) 0.0178(11) 0.0003(10) -0.0046(10) 0.0103(12) F39 0.0300(12) 0.0421(14) 0.0278(12) -0.0033(10) 0.0157(10) -0.0019(11) F40 0.0363(13) 0.0255(11) 0.0294(11) -0.0058(9) 0.0066(10) 0.0059(10) F41 0.0302(12) 0.0284(12) 0.0387(13) -0.0187(10) 0.0096(10) -0.0117(10) F42 0.0260(11) 0.0288(12) 0.0363(12) -0.0113(10) 0.0154(10) -0.0150(9) O1 0.0163(11) 0.0144(11) 0.0127(10) 0.0020(8) 0.0054(9) -0.0001(9) O2 0.0162(11) 0.0172(11) 0.0142(11) 0.0031(9) 0.0044(9) 0.0003(9) O3 0.0129(11) 0.0184(11) 0.0129(10) 0.0002(9) -0.0002(9) -0.0026(9) O4 0.0131(11) 0.0164(11) 0.0141(10) -0.0008(9) 0.0037(8) -0.0012(9) O5 0.0128(11) 0.0167(11) 0.0131(10) 0.0034(8) 0.0026(8) -0.0014(9) O6 0.0149(11) 0.0177(11) 0.0128(10) 0.0016(9) 0.0030(9) -0.0034(9) N1 0.0131(13) 0.0154(13) 0.0118(12) 0.0004(10) 0.0023(10) -0.0007(10) N2 0.0121(12) 0.0176(13) 0.0107(12) 0.0010(10) 0.0023(10) 0.0017(10) N3 0.0131(13) 0.0153(13) 0.0115(12) 0.0002(10) -0.0009(10) 0.0008(10) N4 0.0130(12) 0.0141(13) 0.0144(12) 0.0014(10) 0.0025(10) 0.0008(10) N5 0.0115(12) 0.0139(12) 0.0142(12) -0.0013(10) 0.0022(10) -0.0002(10) N6 0.0125(12) 0.0169(13) 0.0121(12) -0.0018(10) 0.0016(10) -0.0003(10) C1 0.0145(15) 0.0143(14) 0.0131(14) -0.0031(11) -0.0007(12) 0.0022(12) C2 0.0134(14) 0.0135(14) 0.0143(14) 0.0005(11) -0.0024(12) 0.0004(12) C3 0.0126(14) 0.0134(14) 0.0125(14) -0.0001(11) -0.0037(11) 0.0007(12) C4 0.0162(15) 0.0139(14) 0.0103(14) 0.0009(11) -0.0028(12) 0.0009(12) C5 0.0140(15) 0.0178(15) 0.0114(14) -0.0026(12) 0.0003(12) 0.0017(12) C6 0.0126(15) 0.0186(15) 0.0138(14) -0.0020(12) -0.0007(12) 0.0021(12) C7 0.0162(16) 0.0215(17) 0.0174(15) 0.0010(13) 0.0021(13) -0.0007(13) C8 0.0245(18) 0.0208(17) 0.0239(18) 0.0033(14) 0.0047(15) -0.0032(14) C9 0.036(2) 0.0260(19) 0.029(2) 0.0064(16) 0.0085(17) -0.0077(17) C10 0.053(3) 0.033(2) 0.060(3) 0.017(2) 0.012(3) -0.009(2) C11 0.0216(17) 0.0179(16) 0.0115(14) -0.0020(12) 0.0037(12) -0.0031(13) C12 0.0195(17) 0.0204(17) 0.0186(16) 0.0003(13) 0.0009(13) -0.0038(13) C13 0.0271(19) 0.0223(18) 0.0237(18) -0.0013(14) 0.0041(15) -0.0085(15) C14 0.038(2) 0.0244(19) 0.0221(18) 0.0008(15) 0.0061(16) -0.0044(17) C15 0.0143(15) 0.0176(15) 0.0139(14) -0.0037(12) 0.0015(12) 0.0022(12) C16 0.0155(16) 0.0164(16) 0.0244(17) -0.0031(13) -0.0010(13) -0.0002(13) C17 0.0207(17) 0.0169(16) 0.0235(17) 0.0012(13) 0.0082(14) -0.0020(13) C18 0.0220(17) 0.0193(16) 0.0166(16) 0.0008(13) 0.0046(13) 0.0050(14) C19 0.0215(17) 0.0218(17) 0.0201(17) -0.0055(14) 0.0019(14) -0.0028(14) C20 0.0167(16) 0.0214(17) 0.0199(16) -0.0032(13) 0.0050(13) -0.0045(13) C21 0.034(2) 0.0296(19) 0.0183(17) 0.0004(15) 0.0032(15) 0.0032(17) C22 0.0206(16) 0.0130(15) 0.0157(15) 0.0025(12) 0.0010(13) 0.0035(12) C23 0.0198(16) 0.0141(15) 0.0165(15) -0.0007(12) -0.0010(13) 0.0015(13) C24 0.0257(18) 0.0124(15) 0.0194(16) 0.0005(12) 0.0027(14) -0.0008(13) C25 0.0253(18) 0.0192(16) 0.0169(16) -0.0001(13) 0.0000(14) 0.0039(14) C26 0.0181(17) 0.035(2) 0.0194(17) -0.0018(15) -0.0033(14) 0.0016(15) C27 0.0179(17) 0.032(2) 0.0190(17) 0.0023(14) 0.0022(14) -0.0002(15) C28 0.032(2) 0.0270(19) 0.0183(17) 0.0004(14) -0.0023(15) 0.0028(16) C29 0.0162(15) 0.0131(14) 0.0137(14) -0.0006(12) -0.0018(12) 0.0003(12) C30 0.0138(15) 0.0144(15) 0.0188(16) -0.0010(12) 0.0014(12) -0.0027(12) C31 0.0136(15) 0.0187(15) 0.0157(15) -0.0015(12) -0.0011(12) -0.0001(12) C32 0.0207(16) 0.0139(15) 0.0147(15) 0.0003(12) -0.0006(13) 0.0015(12) C33 0.0190(16) 0.0180(16) 0.0207(16) -0.0006(13) 0.0029(13) -0.0046(13) C34 0.0135(15) 0.0174(16) 0.0222(17) -0.0024(13) -0.0018(13) -0.0017(12) C35 0.0257(18) 0.0185(16) 0.0202(16) 0.0022(13) -0.0018(14) -0.0028(14) C36 0.0176(16) 0.0201(16) 0.0109(14) -0.0026(12) -0.0023(12) -0.0011(13) C37 0.0226(18) 0.0233(18) 0.0205(17) -0.0061(14) 0.0015(14) 0.0031(14) C38 0.030(2) 0.036(2) 0.0170(16) -0.0058(15) 0.0090(15) -0.0040(17) C39 0.037(2) 0.0264(19) 0.0148(16) 0.0003(14) 0.0018(15) -0.0065(16) C40 0.0283(19) 0.0196(17) 0.0196(17) 0.0002(13) -0.0007(15) 0.0025(14) C41 0.0180(16) 0.0248(17) 0.0145(15) -0.0005(13) 0.0026(12) 0.0008(14) C42 0.055(3) 0.033(2) 0.025(2) 0.0054(17) 0.010(2) -0.006(2) C43 0.0156(15) 0.0220(16) 0.0095(13) 0.0005(12) -0.0026(12) 0.0009(13) C44 0.0203(17) 0.0200(17) 0.0167(15) -0.0020(13) -0.0025(13) 0.0010(13) C45 0.0229(18) 0.0208(17) 0.0195(16) 0.0043(13) 0.0007(14) -0.0051(14) C46 0.0189(17) 0.0289(19) 0.0209(17) 0.0011(14) 0.0024(14) -0.0013(15) C47 0.0208(17) 0.0248(18) 0.0175(16) -0.0020(13) 0.0016(13) 0.0047(14) C48 0.0205(16) 0.0199(16) 0.0124(14) 0.0033(12) -0.0006(12) -0.0004(13) C49 0.029(2) 0.039(2) 0.0251(19) 0.0014(17) 0.0098(16) -0.0026(17) C50 0.0121(14) 0.0177(15) 0.0145(15) -0.0007(12) 0.0008(12) 0.0014(12) C51 0.0149(15) 0.0181(16) 0.0204(16) -0.0022(13) -0.0013(13) -0.0017(13) C52 0.0127(15) 0.0238(17) 0.0208(16) 0.0033(14) 0.0040(13) -0.0030(13) C53 0.0151(16) 0.0205(16) 0.0194(16) -0.0002(13) 0.0014(13) 0.0018(13) C54 0.0180(16) 0.0194(16) 0.0187(16) -0.0036(13) 0.0025(13) -0.0033(13) C55 0.0154(16) 0.0209(16) 0.0227(17) 0.0007(14) 0.0036(13) -0.0041(13) C56 0.0222(18) 0.0281(19) 0.0192(16) -0.0003(14) 0.0026(14) 0.0058(15) B1 0.0132(16) 0.0166(17) 0.0128(16) -0.0006(13) -0.0001(13) -0.0005(13) B2 0.0178(17) 0.0129(16) 0.0126(16) -0.0008(13) 0.0009(14) -0.0010(14) _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 Fe1 N4 1.901(3) . ? Fe1 N2 1.903(3) . ? Fe1 N1 1.906(3) . ? Fe1 N5 1.911(3) . ? Fe1 N6 1.914(3) . ? Fe1 N3 1.920(3) . ? S1 C1 1.755(3) . ? S1 C15 1.771(3) . ? S2 C2 1.752(3) . ? S2 C22 1.763(3) . ? S3 C3 1.753(3) . ? S3 C29 1.768(3) . ? S4 C4 1.751(3) . ? S4 C36 1.760(3) . ? S5 C5 1.745(3) . ? S5 C43 1.761(3) . ? S6 C6 1.757(3) . ? S6 C50 1.768(3) . ? F1 C16 1.329(4) . ? F2 C17 1.336(4) . ? F3 C21 1.304(5) . ? F4 C21 1.302(5) . ? F5 C21 1.312(5) . ? F6 C19 1.335(4) . ? F7 C20 1.332(4) . ? F8 C23 1.337(4) . ? F9 C24 1.334(4) . ? F10 C28 1.324(5) . ? F11 C28 1.323(5) . ? F12 C28 1.331(4) . ? F13 C26 1.341(4) . ? F14 C27 1.335(4) . ? F15 C30 1.339(4) . ? F16 C31 1.335(4) . ? F17 C35 1.328(4) . ? F18 C35 1.339(4) . ? F19 C35 1.336(4) . ? F20 C33 1.337(4) . ? F21 C34 1.335(4) . ? F22 C37 1.331(4) . ? F23 C38 1.336(4) . ? F24 C42 1.336(6) . ? F25 C42 1.323(5) . ? F26 C42 1.332(5) . ? F27 C40 1.342(4) . ? F28 C41 1.335(4) . ? F29 C44 1.336(4) . ? F30 C45 1.335(4) . ? F31 C49 1.327(5) . ? F32 C49 1.328(5) . ? F33 C49 1.337(5) . ? F34 C47 1.339(4) . ? F35 C48 1.340(4) . ? F36 C51 1.335(4) . ? F37 C52 1.338(4) . ? F38 C56 1.323(4) . ? F39 C56 1.333(4) . ? F40 C56 1.342(4) . ? F41 C54 1.341(4) . ? F42 C55 1.338(4) . ? O1 N1 1.359(3) . ? O1 B1 1.497(4) . ? O2 N2 1.365(3) . ? O2 B2 1.508(4) . ? O3 N3 1.364(3) . ? O3 B1 1.508(4) . ? O4 N4 1.364(3) . ? O4 B2 1.510(4) . ? O5 N5 1.364(3) . ? O5 B1 1.512(4) . ? O6 N6 1.353(3) . ? O6 B2 1.514(4) . ? N1 C1 1.307(4) . ? N2 C2 1.307(4) . ? N3 C3 1.311(4) . ? N4 C4 1.303(4) . ? N5 C5 1.305(4) . ? N6 C6 1.309(4) . ? C1 C2 1.448(4) . ? C3 C4 1.442(4) . ? C5 C6 1.448(4) . ? C7 C8 1.528(5) . ? C7 B1 1.582(5) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.523(5) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.518(6) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 C12 1.535(4) . ? C11 B2 1.577(5) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.518(5) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C14 1.524(5) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C16 1.381(5) . ? C15 C20 1.387(5) . ? C16 C17 1.382(5) . ? C17 C18 1.388(5) . ? C18 C19 1.385(5) . ? C18 C21 1.517(5) . ? C19 C20 1.379(5) . ? C22 C23 1.384(5) . ? C22 C27 1.389(5) . ? C23 C24 1.387(5) . ? C24 C25 1.384(5) . ? C25 C26 1.393(5) . ? C25 C28 1.512(5) . ? C26 C27 1.372(5) . ? C29 C30 1.388(4) . ? C29 C34 1.388(4) . ? C30 C31 1.377(4) . ? C31 C32 1.387(5) . ? C32 C33 1.383(5) . ? C32 C35 1.512(5) . ? C33 C34 1.384(5) . ? C36 C37 1.384(5) . ? C36 C41 1.390(5) . ? C37 C38 1.384(5) . ? C38 C39 1.380(6) . ? C39 C40 1.387(5) . ? C39 C42 1.506(5) . ? C40 C41 1.370(5) . ? C43 C44 1.379(5) . ? C43 C48 1.387(5) . ? C44 C45 1.376(5) . ? C45 C46 1.389(5) . ? C46 C47 1.393(5) . ? C46 C49 1.508(5) . ? C47 C48 1.369(5) . ? C50 C51 1.383(5) . ? C50 C55 1.383(5) . ? C51 C52 1.384(5) . ? C52 C53 1.380(5) . ? C53 C54 1.392(5) . ? C53 C56 1.508(5) . ? C54 C55 1.377(5) . ? 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 Fe1 N2 86.58(11) . . ? N4 Fe1 N1 153.86(12) . . ? N2 Fe1 N1 79.78(11) . . ? N4 Fe1 N5 113.53(11) . . ? N2 Fe1 N5 153.99(11) . . ? N1 Fe1 N5 86.86(11) . . ? N4 Fe1 N6 84.53(11) . . ? N2 Fe1 N6 86.82(11) . . ? N1 Fe1 N6 116.54(11) . . ? N5 Fe1 N6 79.29(11) . . ? N4 Fe1 N3 79.32(11) . . ? N2 Fe1 N3 116.43(11) . . ? N1 Fe1 N3 86.90(11) . . ? N5 Fe1 N3 84.70(11) . . ? N6 Fe1 N3 150.46(11) . . ? C1 S1 C15 104.55(15) . . ? C2 S2 C22 104.17(15) . . ? C3 S3 C29 100.84(15) . . ? C4 S4 C36 102.00(15) . . ? C5 S5 C43 102.90(15) . . ? C6 S6 C50 99.76(15) . . ? N1 O1 B1 113.8(2) . . ? N2 O2 B2 113.0(2) . . ? N3 O3 B1 112.2(2) . . ? N4 O4 B2 112.8(2) . . ? N5 O5 B1 112.8(2) . . ? N6 O6 B2 112.2(2) . . ? C1 N1 O1 118.0(3) . . ? C1 N1 Fe1 117.6(2) . . ? O1 N1 Fe1 122.92(19) . . ? C2 N2 O2 117.4(3) . . ? C2 N2 Fe1 117.6(2) . . ? O2 N2 Fe1 123.47(19) . . ? C3 N3 O3 117.2(3) . . ? C3 N3 Fe1 116.9(2) . . ? O3 N3 Fe1 123.61(19) . . ? C4 N4 O4 117.5(3) . . ? C4 N4 Fe1 118.4(2) . . ? O4 N4 Fe1 123.53(19) . . ? C5 N5 O5 117.8(3) . . ? C5 N5 Fe1 118.5(2) . . ? O5 N5 Fe1 123.24(19) . . ? C6 N6 O6 117.3(3) . . ? C6 N6 Fe1 117.0(2) . . ? O6 N6 Fe1 123.80(19) . . ? N1 C1 C2 112.2(3) . . ? N1 C1 S1 127.3(2) . . ? C2 C1 S1 120.0(2) . . ? N2 C2 C1 112.2(3) . . ? N2 C2 S2 126.5(2) . . ? C1 C2 S2 120.9(2) . . ? N3 C3 C4 112.4(3) . . ? N3 C3 S3 125.3(2) . . ? C4 C3 S3 122.2(2) . . ? N4 C4 C3 112.0(3) . . ? N4 C4 S4 127.1(2) . . ? C3 C4 S4 120.8(2) . . ? N5 C5 C6 111.5(3) . . ? N5 C5 S5 128.8(3) . . ? C6 C5 S5 119.6(2) . . ? N6 C6 C5 113.0(3) . . ? N6 C6 S6 124.8(3) . . ? C5 C6 S6 122.2(2) . . ? C8 C7 B1 116.3(3) . . ? C8 C7 H7A 108.2 . . ? B1 C7 H7A 108.2 . . ? C8 C7 H7B 108.2 . . ? B1 C7 H7B 108.2 . . ? H7A C7 H7B 107.4 . . ? C9 C8 C7 114.0(3) . . ? C9 C8 H8A 108.7 . . ? C7 C8 H8A 108.7 . . ? C9 C8 H8B 108.7 . . ? C7 C8 H8B 108.7 . . ? H8A C8 H8B 107.6 . . ? C10 C9 C8 113.5(4) . . ? C10 C9 H9A 108.9 . . ? C8 C9 H9A 108.9 . . ? C10 C9 H9B 108.9 . . ? C8 C9 H9B 108.9 . . ? H9A C9 H9B 107.7 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 B2 114.2(3) . . ? C12 C11 H11A 108.7 . . ? B2 C11 H11A 108.7 . . ? C12 C11 H11B 108.7 . . ? B2 C11 H11B 108.7 . . ? H11A C11 H11B 107.6 . . ? C13 C12 C11 114.5(3) . . ? C13 C12 H12A 108.6 . . ? C11 C12 H12A 108.6 . . ? C13 C12 H12B 108.6 . . ? C11 C12 H12B 108.6 . . ? H12A C12 H12B 107.6 . . ? C12 C13 C14 114.4(3) . . ? C12 C13 H13A 108.7 . . ? C14 C13 H13A 108.7 . . ? C12 C13 H13B 108.7 . . ? C14 C13 H13B 108.7 . . ? H13A C13 H13B 107.6 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C20 117.6(3) . . ? C16 C15 S1 121.0(3) . . ? C20 C15 S1 120.9(3) . . ? F1 C16 C15 120.8(3) . . ? F1 C16 C17 118.2(3) . . ? C15 C16 C17 121.0(3) . . ? F2 C17 C16 118.3(3) . . ? F2 C17 C18 120.3(3) . . ? C16 C17 C18 121.4(3) . . ? C19 C18 C17 117.4(3) . . ? C19 C18 C21 121.7(3) . . ? C17 C18 C21 120.7(3) . . ? F6 C19 C20 117.8(3) . . ? F6 C19 C18 121.1(3) . . ? C20 C19 C18 121.0(3) . . ? F7 C20 C19 118.4(3) . . ? F7 C20 C15 120.1(3) . . ? C19 C20 C15 121.5(3) . . ? F4 C21 F3 107.7(4) . . ? F4 C21 F5 107.3(4) . . ? F3 C21 F5 105.5(4) . . ? F4 C21 C18 110.9(3) . . ? F3 C21 C18 113.1(3) . . ? F5 C21 C18 112.0(3) . . ? C23 C22 C27 117.2(3) . . ? C23 C22 S2 119.7(3) . . ? C27 C22 S2 122.2(3) . . ? F8 C23 C22 119.8(3) . . ? F8 C23 C24 118.4(3) . . ? C22 C23 C24 121.8(3) . . ? F9 C24 C25 121.4(3) . . ? F9 C24 C23 117.8(3) . . ? C25 C24 C23 120.7(3) . . ? C24 C25 C26 117.2(3) . . ? C24 C25 C28 123.7(3) . . ? C26 C25 C28 119.1(3) . . ? F13 C26 C27 119.3(3) . . ? F13 C26 C25 118.8(3) . . ? C27 C26 C25 121.9(3) . . ? F14 C27 C26 119.6(3) . . ? F14 C27 C22 119.3(3) . . ? C26 C27 C22 121.0(3) . . ? F11 C28 F10 107.2(3) . . ? F11 C28 F12 106.2(3) . . ? F10 C28 F12 107.1(3) . . ? F11 C28 C25 113.3(3) . . ? F10 C28 C25 111.1(3) . . ? F12 C28 C25 111.5(3) . . ? C30 C29 C34 117.0(3) . . ? C30 C29 S3 124.7(2) . . ? C34 C29 S3 118.1(2) . . ? F15 C30 C31 117.8(3) . . ? F15 C30 C29 120.9(3) . . ? C31 C30 C29 121.3(3) . . ? F16 C31 C30 118.3(3) . . ? F16 C31 C32 120.0(3) . . ? C30 C31 C32 121.7(3) . . ? C33 C32 C31 117.2(3) . . ? C33 C32 C35 124.6(3) . . ? C31 C32 C35 118.1(3) . . ? F20 C33 C32 121.3(3) . . ? F20 C33 C34 117.6(3) . . ? C32 C33 C34 121.1(3) . . ? F21 C34 C33 118.4(3) . . ? F21 C34 C29 119.9(3) . . ? C33 C34 C29 121.7(3) . . ? F17 C35 F19 107.2(3) . . ? F17 C35 F18 107.1(3) . . ? F19 C35 F18 106.9(3) . . ? F17 C35 C32 113.3(3) . . ? F19 C35 C32 111.3(3) . . ? F18 C35 C32 110.8(3) . . ? C37 C36 C41 117.6(3) . . ? C37 C36 S4 119.7(3) . . ? C41 C36 S4 122.5(3) . . ? F22 C37 C38 118.7(3) . . ? F22 C37 C36 120.1(3) . . ? C38 C37 C36 121.2(3) . . ? F23 C38 C39 121.2(3) . . ? F23 C38 C37 117.5(4) . . ? C39 C38 C37 121.3(3) . . ? C38 C39 C40 116.9(3) . . ? C38 C39 C42 124.8(4) . . ? C40 C39 C42 118.2(4) . . ? F27 C40 C41 118.1(3) . . ? F27 C40 C39 119.6(3) . . ? C41 C40 C39 122.3(3) . . ? F28 C41 C40 119.2(3) . . ? F28 C41 C36 120.2(3) . . ? C40 C41 C36 120.6(3) . . ? F25 C42 F26 107.9(4) . . ? F25 C42 F24 107.0(3) . . ? F26 C42 F24 107.2(4) . . ? F25 C42 C39 113.3(4) . . ? F26 C42 C39 110.7(3) . . ? F24 C42 C39 110.5(4) . . ? C44 C43 C48 117.7(3) . . ? C44 C43 S5 118.8(3) . . ? C48 C43 S5 123.3(3) . . ? F29 C44 C45 118.5(3) . . ? F29 C44 C43 119.7(3) . . ? C45 C44 C43 121.8(3) . . ? F30 C45 C44 117.8(3) . . ? F30 C45 C46 121.5(3) . . ? C44 C45 C46 120.6(3) . . ? C45 C46 C47 117.4(3) . . ? C45 C46 C49 124.0(3) . . ? C47 C46 C49 118.7(3) . . ? F34 C47 C48 118.9(3) . . ? F34 C47 C46 119.5(3) . . ? C48 C47 C46 121.6(3) . . ? F35 C48 C47 118.9(3) . . ? F35 C48 C43 120.2(3) . . ? C47 C48 C43 120.9(3) . . ? F31 C49 F32 107.2(3) . . ? F31 C49 F33 107.1(3) . . ? F32 C49 F33 107.1(3) . . ? F31 C49 C46 112.7(3) . . ? F32 C49 C46 111.6(3) . . ? F33 C49 C46 110.8(3) . . ? C51 C50 C55 117.0(3) . . ? C51 C50 S6 119.4(2) . . ? C55 C50 S6 123.4(3) . . ? F36 C51 C50 119.9(3) . . ? F36 C51 C52 118.5(3) . . ? C50 C51 C52 121.6(3) . . ? F37 C52 C53 121.2(3) . . ? F37 C52 C51 117.2(3) . . ? C53 C52 C51 121.6(3) . . ? C52 C53 C54 116.5(3) . . ? C52 C53 C56 125.2(3) . . ? C54 C53 C56 118.3(3) . . ? F41 C54 C55 118.2(3) . . ? F41 C54 C53 119.8(3) . . ? C55 C54 C53 121.9(3) . . ? F42 C55 C54 117.9(3) . . ? F42 C55 C50 120.9(3) . . ? C54 C55 C50 121.3(3) . . ? F38 C56 F39 108.2(3) . . ? F38 C56 F40 107.4(3) . . ? F39 C56 F40 106.4(3) . . ? F38 C56 C53 111.7(3) . . ? F39 C56 C53 112.1(3) . . ? F40 C56 C53 110.8(3) . . ? O1 B1 O3 110.0(3) . . ? O1 B1 O5 110.2(3) . . ? O3 B1 O5 107.2(3) . . ? O1 B1 C7 108.4(3) . . ? O3 B1 C7 110.7(3) . . ? O5 B1 C7 110.4(3) . . ? O2 B2 O4 109.8(3) . . ? O2 B2 O6 109.0(2) . . ? O4 B2 O6 107.9(2) . . ? O2 B2 C11 109.8(3) . . ? O4 B2 C11 110.0(3) . . ? O6 B2 C11 110.3(3) . . ? 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 B1 O1 N1 C1 150.9(3) . . . . ? B1 O1 N1 Fe1 -14.7(3) . . . . ? N4 Fe1 N1 C1 -57.3(4) . . . . ? N2 Fe1 N1 C1 2.4(2) . . . . ? N5 Fe1 N1 C1 160.0(2) . . . . ? N6 Fe1 N1 C1 83.6(3) . . . . ? N3 Fe1 N1 C1 -115.2(2) . . . . ? N4 Fe1 N1 O1 108.4(3) . . . . ? N2 Fe1 N1 O1 168.1(2) . . . . ? N5 Fe1 N1 O1 -34.3(2) . . . . ? N6 Fe1 N1 O1 -110.7(2) . . . . ? N3 Fe1 N1 O1 50.5(2) . . . . ? B2 O2 N2 C2 150.3(3) . . . . ? B2 O2 N2 Fe1 -15.5(3) . . . . ? N4 Fe1 N2 C2 160.3(2) . . . . ? N1 Fe1 N2 C2 2.7(2) . . . . ? N5 Fe1 N2 C2 -57.6(4) . . . . ? N6 Fe1 N2 C2 -115.0(2) . . . . ? N3 Fe1 N2 C2 84.0(3) . . . . ? N4 Fe1 N2 O2 -33.9(2) . . . . ? N1 Fe1 N2 O2 168.5(2) . . . . ? N5 Fe1 N2 O2 108.2(3) . . . . ? N6 Fe1 N2 O2 50.8(2) . . . . ? N3 Fe1 N2 O2 -110.2(2) . . . . ? B1 O3 N3 C3 146.4(3) . . . . ? B1 O3 N3 Fe1 -15.8(3) . . . . ? N4 Fe1 N3 C3 6.9(2) . . . . ? N2 Fe1 N3 C3 87.6(2) . . . . ? N1 Fe1 N3 C3 164.6(2) . . . . ? N5 Fe1 N3 C3 -108.3(2) . . . . ? N6 Fe1 N3 C3 -51.2(3) . . . . ? N4 Fe1 N3 O3 169.2(2) . . . . ? N2 Fe1 N3 O3 -110.1(2) . . . . ? N1 Fe1 N3 O3 -33.2(2) . . . . ? N5 Fe1 N3 O3 54.0(2) . . . . ? N6 Fe1 N3 O3 111.1(3) . . . . ? B2 O4 N4 C4 154.6(3) . . . . ? B2 O4 N4 Fe1 -16.5(3) . . . . ? N2 Fe1 N4 C4 -118.7(2) . . . . ? N1 Fe1 N4 C4 -60.3(4) . . . . ? N5 Fe1 N4 C4 78.4(3) . . . . ? N6 Fe1 N4 C4 154.2(2) . . . . ? N3 Fe1 N4 C4 -0.9(2) . . . . ? N2 Fe1 N4 O4 52.4(2) . . . . ? N1 Fe1 N4 O4 110.7(3) . . . . ? N5 Fe1 N4 O4 -110.6(2) . . . . ? N6 Fe1 N4 O4 -34.8(2) . . . . ? N3 Fe1 N4 O4 170.1(2) . . . . ? B1 O5 N5 C5 156.5(3) . . . . ? B1 O5 N5 Fe1 -16.0(3) . . . . ? N4 Fe1 N5 C5 76.3(3) . . . . ? N2 Fe1 N5 C5 -61.8(4) . . . . ? N1 Fe1 N5 C5 -120.6(2) . . . . ? N6 Fe1 N5 C5 -2.9(2) . . . . ? N3 Fe1 N5 C5 152.2(2) . . . . ? N4 Fe1 N5 O5 -111.2(2) . . . . ? N2 Fe1 N5 O5 110.7(3) . . . . ? N1 Fe1 N5 O5 51.9(2) . . . . ? N6 Fe1 N5 O5 169.6(2) . . . . ? N3 Fe1 N5 O5 -35.3(2) . . . . ? B2 O6 N6 C6 144.6(3) . . . . ? B2 O6 N6 Fe1 -19.2(3) . . . . ? N4 Fe1 N6 C6 -108.0(2) . . . . ? N2 Fe1 N6 C6 165.1(2) . . . . ? N1 Fe1 N6 C6 88.2(2) . . . . ? N5 Fe1 N6 C6 7.2(2) . . . . ? N3 Fe1 N6 C6 -51.1(4) . . . . ? N4 Fe1 N6 O6 55.8(2) . . . . ? N2 Fe1 N6 O6 -31.1(2) . . . . ? N1 Fe1 N6 O6 -108.0(2) . . . . ? N5 Fe1 N6 O6 171.0(2) . . . . ? N3 Fe1 N6 O6 112.7(3) . . . . ? O1 N1 C1 C2 -172.8(2) . . . . ? Fe1 N1 C1 C2 -6.4(4) . . . . ? O1 N1 C1 S1 -0.9(4) . . . . ? Fe1 N1 C1 S1 165.55(18) . . . . ? C15 S1 C1 N1 42.5(3) . . . . ? C15 S1 C1 C2 -146.1(3) . . . . ? O2 N2 C2 C1 -173.3(2) . . . . ? Fe1 N2 C2 C1 -6.6(4) . . . . ? O2 N2 C2 S2 0.3(4) . . . . ? Fe1 N2 C2 S2 166.90(17) . . . . ? N1 C1 C2 N2 8.2(4) . . . . ? S1 C1 C2 N2 -164.4(2) . . . . ? N1 C1 C2 S2 -165.7(2) . . . . ? S1 C1 C2 S2 21.7(4) . . . . ? C22 S2 C2 N2 47.5(3) . . . . ? C22 S2 C2 C1 -139.5(3) . . . . ? O3 N3 C3 C4 -174.3(2) . . . . ? Fe1 N3 C3 C4 -10.9(3) . . . . ? O3 N3 C3 S3 2.1(4) . . . . ? Fe1 N3 C3 S3 165.50(17) . . . . ? C29 S3 C3 N3 -65.4(3) . . . . ? C29 S3 C3 C4 110.7(3) . . . . ? O4 N4 C4 C3 -176.0(2) . . . . ? Fe1 N4 C4 C3 -4.4(4) . . . . ? O4 N4 C4 S4 7.9(4) . . . . ? Fe1 N4 C4 S4 179.47(17) . . . . ? N3 C3 C4 N4 9.7(4) . . . . ? S3 C3 C4 N4 -166.8(2) . . . . ? N3 C3 C4 S4 -173.9(2) . . . . ? S3 C3 C4 S4 9.6(4) . . . . ? C36 S4 C4 N4 -46.2(3) . . . . ? C36 S4 C4 C3 137.9(3) . . . . ? O5 N5 C5 C6 -174.3(2) . . . . ? Fe1 N5 C5 C6 -1.4(4) . . . . ? O5 N5 C5 S5 10.2(4) . . . . ? Fe1 N5 C5 S5 -176.86(18) . . . . ? C43 S5 C5 N5 -41.8(3) . . . . ? C43 S5 C5 C6 143.1(3) . . . . ? O6 N6 C6 C5 -174.8(2) . . . . ? Fe1 N6 C6 C5 -9.9(4) . . . . ? O6 N6 C6 S6 3.6(4) . . . . ? Fe1 N6 C6 S6 168.48(17) . . . . ? N5 C5 C6 N6 7.2(4) . . . . ? S5 C5 C6 N6 -176.9(2) . . . . ? N5 C5 C6 S6 -171.2(2) . . . . ? S5 C5 C6 S6 4.7(4) . . . . ? C50 S6 C6 N6 -61.3(3) . . . . ? C50 S6 C6 C5 116.9(3) . . . . ? B1 C7 C8 C9 176.5(3) . . . . ? C7 C8 C9 C10 -177.4(4) . . . . ? B2 C11 C12 C13 -175.0(3) . . . . ? C11 C12 C13 C14 71.4(4) . . . . ? C1 S1 C15 C16 -105.0(3) . . . . ? C1 S1 C15 C20 83.4(3) . . . . ? C20 C15 C16 F1 179.2(3) . . . . ? S1 C15 C16 F1 7.3(4) . . . . ? C20 C15 C16 C17 0.3(5) . . . . ? S1 C15 C16 C17 -171.5(3) . . . . ? F1 C16 C17 F2 0.1(5) . . . . ? C15 C16 C17 F2 179.0(3) . . . . ? F1 C16 C17 C18 -179.0(3) . . . . ? C15 C16 C17 C18 -0.1(5) . . . . ? F2 C17 C18 C19 -178.9(3) . . . . ? C16 C17 C18 C19 0.2(5) . . . . ? F2 C17 C18 C21 -1.8(5) . . . . ? C16 C17 C18 C21 177.3(3) . . . . ? C17 C18 C19 F6 177.5(3) . . . . ? C21 C18 C19 F6 0.5(5) . . . . ? C17 C18 C19 C20 -0.5(5) . . . . ? C21 C18 C19 C20 -177.5(3) . . . . ? F6 C19 C20 F7 0.3(5) . . . . ? C18 C19 C20 F7 178.4(3) . . . . ? F6 C19 C20 C15 -177.4(3) . . . . ? C18 C19 C20 C15 0.7(6) . . . . ? C16 C15 C20 F7 -178.3(3) . . . . ? S1 C15 C20 F7 -6.4(5) . . . . ? C16 C15 C20 C19 -0.6(5) . . . . ? S1 C15 C20 C19 171.3(3) . . . . ? C19 C18 C21 F4 96.3(4) . . . . ? C17 C18 C21 F4 -80.6(5) . . . . ? C19 C18 C21 F3 -24.8(5) . . . . ? C17 C18 C21 F3 158.2(4) . . . . ? C19 C18 C21 F5 -143.8(4) . . . . ? C17 C18 C21 F5 39.2(5) . . . . ? C2 S2 C22 C23 -118.2(3) . . . . ? C2 S2 C22 C27 72.9(3) . . . . ? C27 C22 C23 F8 -178.5(3) . . . . ? S2 C22 C23 F8 12.1(4) . . . . ? C27 C22 C23 C24 2.7(5) . . . . ? S2 C22 C23 C24 -166.7(3) . . . . ? F8 C23 C24 F9 1.8(5) . . . . ? C22 C23 C24 F9 -179.4(3) . . . . ? F8 C23 C24 C25 -177.6(3) . . . . ? C22 C23 C24 C25 1.2(5) . . . . ? F9 C24 C25 C26 176.5(3) . . . . ? C23 C24 C25 C26 -4.2(5) . . . . ? F9 C24 C25 C28 -3.9(5) . . . . ? C23 C24 C25 C28 175.5(3) . . . . ? C24 C25 C26 F13 -177.3(3) . . . . ? C28 C25 C26 F13 3.1(5) . . . . ? C24 C25 C26 C27 3.4(5) . . . . ? C28 C25 C26 C27 -176.3(3) . . . . ? F13 C26 C27 F14 -0.8(6) . . . . ? C25 C26 C27 F14 178.5(3) . . . . ? F13 C26 C27 C22 -178.9(3) . . . . ? C25 C26 C27 C22 0.5(6) . . . . ? C23 C22 C27 F14 178.4(3) . . . . ? S2 C22 C27 F14 -12.5(5) . . . . ? C23 C22 C27 C26 -3.6(5) . . . . ? S2 C22 C27 C26 165.6(3) . . . . ? C24 C25 C28 F11 -2.6(5) . . . . ? C26 C25 C28 F11 177.1(3) . . . . ? C24 C25 C28 F10 -123.4(4) . . . . ? C26 C25 C28 F10 56.3(5) . . . . ? C24 C25 C28 F12 117.1(4) . . . . ? C26 C25 C28 F12 -63.2(4) . . . . ? C3 S3 C29 C30 -34.9(3) . . . . ? C3 S3 C29 C34 150.9(3) . . . . ? C34 C29 C30 F15 178.5(3) . . . . ? S3 C29 C30 F15 4.2(5) . . . . ? C34 C29 C30 C31 -1.4(5) . . . . ? S3 C29 C30 C31 -175.7(3) . . . . ? F15 C30 C31 F16 1.4(4) . . . . ? C29 C30 C31 F16 -178.7(3) . . . . ? F15 C30 C31 C32 -176.5(3) . . . . ? C29 C30 C31 C32 3.4(5) . . . . ? F16 C31 C32 C33 179.6(3) . . . . ? C30 C31 C32 C33 -2.6(5) . . . . ? F16 C31 C32 C35 -0.7(5) . . . . ? C30 C31 C32 C35 177.1(3) . . . . ? C31 C32 C33 F20 -179.1(3) . . . . ? C35 C32 C33 F20 1.3(5) . . . . ? C31 C32 C33 C34 0.0(5) . . . . ? C35 C32 C33 C34 -179.7(3) . . . . ? F20 C33 C34 F21 -0.4(5) . . . . ? C32 C33 C34 F21 -179.5(3) . . . . ? F20 C33 C34 C29 -179.0(3) . . . . ? C32 C33 C34 C29 2.0(5) . . . . ? C30 C29 C34 F21 -179.8(3) . . . . ? S3 C29 C34 F21 -5.1(4) . . . . ? C30 C29 C34 C33 -1.2(5) . . . . ? S3 C29 C34 C33 173.4(3) . . . . ? C33 C32 C35 F17 1.3(5) . . . . ? C31 C32 C35 F17 -178.4(3) . . . . ? C33 C32 C35 F19 -119.6(4) . . . . ? C31 C32 C35 F19 60.8(4) . . . . ? C33 C32 C35 F18 121.7(4) . . . . ? C31 C32 C35 F18 -58.0(4) . . . . ? C4 S4 C36 C37 135.0(3) . . . . ? C4 S4 C36 C41 -51.0(3) . . . . ? C41 C36 C37 F22 179.0(3) . . . . ? S4 C36 C37 F22 -6.8(5) . . . . ? C41 C36 C37 C38 -1.6(5) . . . . ? S4 C36 C37 C38 172.6(3) . . . . ? F22 C37 C38 F23 -0.3(5) . . . . ? C36 C37 C38 F23 -179.7(3) . . . . ? F22 C37 C38 C39 -180.0(3) . . . . ? C36 C37 C38 C39 0.6(6) . . . . ? F23 C38 C39 C40 -179.2(3) . . . . ? C37 C38 C39 C40 0.5(6) . . . . ? F23 C38 C39 C42 1.5(6) . . . . ? C37 C38 C39 C42 -178.8(4) . . . . ? C38 C39 C40 F27 -179.3(3) . . . . ? C42 C39 C40 F27 0.1(5) . . . . ? C38 C39 C40 C41 -0.5(6) . . . . ? C42 C39 C40 C41 178.9(4) . . . . ? F27 C40 C41 F28 -0.9(5) . . . . ? C39 C40 C41 F28 -179.7(3) . . . . ? F27 C40 C41 C36 178.2(3) . . . . ? C39 C40 C41 C36 -0.5(6) . . . . ? C37 C36 C41 F28 -179.3(3) . . . . ? S4 C36 C41 F28 6.6(5) . . . . ? C37 C36 C41 C40 1.6(5) . . . . ? S4 C36 C41 C40 -172.5(3) . . . . ? C38 C39 C42 F25 -1.0(6) . . . . ? C40 C39 C42 F25 179.6(4) . . . . ? C38 C39 C42 F26 -122.4(4) . . . . ? C40 C39 C42 F26 58.2(5) . . . . ? C38 C39 C42 F24 119.0(4) . . . . ? C40 C39 C42 F24 -60.3(5) . . . . ? C5 S5 C43 C44 137.2(3) . . . . ? C5 S5 C43 C48 -47.3(3) . . . . ? C48 C43 C44 F29 -179.6(3) . . . . ? S5 C43 C44 F29 -3.9(4) . . . . ? C48 C43 C44 C45 -1.0(5) . . . . ? S5 C43 C44 C45 174.8(3) . . . . ? F29 C44 C45 F30 -0.5(5) . . . . ? C43 C44 C45 F30 -179.2(3) . . . . ? F29 C44 C45 C46 179.7(3) . . . . ? C43 C44 C45 C46 1.0(5) . . . . ? F30 C45 C46 C47 -179.4(3) . . . . ? C44 C45 C46 C47 0.3(5) . . . . ? F30 C45 C46 C49 -1.3(6) . . . . ? C44 C45 C46 C49 178.4(3) . . . . ? C45 C46 C47 F34 178.9(3) . . . . ? C49 C46 C47 F34 0.7(5) . . . . ? C45 C46 C47 C48 -1.7(5) . . . . ? C49 C46 C47 C48 -180.0(3) . . . . ? F34 C47 C48 F35 -0.3(5) . . . . ? C46 C47 C48 F35 -179.7(3) . . . . ? F34 C47 C48 C43 -178.8(3) . . . . ? C46 C47 C48 C43 1.8(5) . . . . ? C44 C43 C48 F35 -178.9(3) . . . . ? S5 C43 C48 F35 5.5(5) . . . . ? C44 C43 C48 C47 -0.4(5) . . . . ? S5 C43 C48 C47 -176.0(3) . . . . ? C45 C46 C49 F31 4.4(6) . . . . ? C47 C46 C49 F31 -177.5(3) . . . . ? C45 C46 C49 F32 125.1(4) . . . . ? C47 C46 C49 F32 -56.8(5) . . . . ? C45 C46 C49 F33 -115.7(4) . . . . ? C47 C46 C49 F33 62.4(5) . . . . ? C6 S6 C50 C51 140.6(3) . . . . ? C6 S6 C50 C55 -44.1(3) . . . . ? C55 C50 C51 F36 179.9(3) . . . . ? S6 C50 C51 F36 -4.5(4) . . . . ? C55 C50 C51 C52 -0.4(5) . . . . ? S6 C50 C51 C52 175.2(3) . . . . ? F36 C51 C52 F37 0.6(5) . . . . ? C50 C51 C52 F37 -179.0(3) . . . . ? F36 C51 C52 C53 179.6(3) . . . . ? C50 C51 C52 C53 -0.1(5) . . . . ? F37 C52 C53 C54 -179.2(3) . . . . ? C51 C52 C53 C54 1.8(5) . . . . ? F37 C52 C53 C56 1.6(5) . . . . ? C51 C52 C53 C56 -177.3(3) . . . . ? C52 C53 C54 F41 178.2(3) . . . . ? C56 C53 C54 F41 -2.6(5) . . . . ? C52 C53 C54 C55 -3.2(5) . . . . ? C56 C53 C54 C55 175.9(3) . . . . ? F41 C54 C55 F42 0.9(5) . . . . ? C53 C54 C55 F42 -177.7(3) . . . . ? F41 C54 C55 C50 -178.5(3) . . . . ? C53 C54 C55 C50 2.9(5) . . . . ? C51 C50 C55 F42 179.6(3) . . . . ? S6 C50 C55 F42 4.3(5) . . . . ? C51 C50 C55 C54 -1.0(5) . . . . ? S6 C50 C55 C54 -176.4(3) . . . . ? C52 C53 C56 F38 -111.0(4) . . . . ? C54 C53 C56 F38 69.9(4) . . . . ? C52 C53 C56 F39 10.7(5) . . . . ? C54 C53 C56 F39 -168.4(3) . . . . ? C52 C53 C56 F40 129.3(4) . . . . ? C54 C53 C56 F40 -49.8(4) . . . . ? N1 O1 B1 O3 -51.2(3) . . . . ? N1 O1 B1 O5 66.8(3) . . . . ? N1 O1 B1 C7 -172.3(2) . . . . ? N3 O3 B1 O1 67.6(3) . . . . ? N3 O3 B1 O5 -52.2(3) . . . . ? N3 O3 B1 C7 -172.6(2) . . . . ? N5 O5 B1 O1 -49.5(3) . . . . ? N5 O5 B1 O3 70.2(3) . . . . ? N5 O5 B1 C7 -169.1(2) . . . . ? C8 C7 B1 O1 -165.5(3) . . . . ? C8 C7 B1 O3 73.7(4) . . . . ? C8 C7 B1 O5 -44.8(4) . . . . ? N2 O2 B2 O4 67.1(3) . . . . ? N2 O2 B2 O6 -50.8(3) . . . . ? N2 O2 B2 C11 -171.8(2) . . . . ? N4 O4 B2 O2 -49.5(3) . . . . ? N4 O4 B2 O6 69.1(3) . . . . ? N4 O4 B2 C11 -170.5(2) . . . . ? N6 O6 B2 O2 69.8(3) . . . . ? N6 O6 B2 O4 -49.3(3) . . . . ? N6 O6 B2 C11 -169.6(2) . . . . ? C12 C11 B2 O2 80.6(3) . . . . ? C12 C11 B2 O4 -158.5(3) . . . . ? C12 C11 B2 O6 -39.6(4) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.646 _refine_diff_density_min -0.521 _refine_diff_density_rms 0.085 _publ_section_references ; Bruker (2005). APEX2 softwarwe package, Bruker AXS Inc., 5465, East Cheryl Parkway, Madison, WI 5317. Sheldrick G.M. (1998). SADABS v.2.01, Bruker/Siemens Area Detector Absorption Correction Program, Bruker AXS, Madison, Wisconsin, USA. Sheldrick G.M. (2008). G.M. Sheldrick, Acta Cryst. A64 (2008) 112. ; # Attachment '- Co((C6F5S)2Gm)3(Bn-C4H9)2_corr.CIF' data_4 _database_code_depnum_ccdc_archive 'CCDC 797963' #TrackingRef '- Co((C6F5S)2Gm)3(Bn-C4H9)2_corr.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C50 H18 B2 Co F30 N6 O6 S6, 0.25(C7 H16)' _chemical_formula_sum 'C51.75 H22 B2 Co F30 N6 O6 S6' _chemical_formula_weight 1666.66 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' 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 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.063(4) _cell_length_b 23.635(5) _cell_length_c 16.258(3) _cell_angle_alpha 90.00 _cell_angle_beta 104.103(5) _cell_angle_gamma 90.00 _cell_volume 6359(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3385 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 18.12 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.741 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3302 _exptl_absorpt_coefficient_mu 0.609 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.802 _exptl_absorpt_correction_T_max 0.863 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998)' _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 APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 59508 _diffrn_reflns_av_R_equivalents 0.0821 _diffrn_reflns_av_sigmaI/netI 0.0950 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 26.00 _reflns_number_total 12430 _reflns_number_gt 6840 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_cell_refinement 'APEX2 (Bruker, 2005)' _computing_data_reduction 'APEX2 (Bruker, 2005)' _computing_structure_solution 'SHELXTL ver. 5.1 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXTL ver. 5.1 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL ver. 5.1 (Sheldrick, 2008)' _computing_publication_material 'SHELXTL ver. 5.1 (Sheldrick, 2008)' _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. C1S-C3S and C2S-C4s distances in the solvate molecule were fixed at 2.4 Ang in order to obtain appropriate geometry of a molecule and thermal ellipsoids of the f18 f29 c28 c8' c10' were restricted so that their Uij components approximate to isotropic behavior in order to escape these atoms from becoming 'non-positive-definite'. ; _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^)+(0.0400P)^2^+62.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12430 _refine_ls_number_parameters 1002 _refine_ls_number_restraints 32 _refine_ls_R_factor_all 0.1600 _refine_ls_R_factor_gt 0.0995 _refine_ls_wR_factor_ref 0.2234 _refine_ls_wR_factor_gt 0.2003 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.099 _refine_ls_shift/su_mean 0.003 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 -0.00042(7) 0.74836(6) 0.02658(7) 0.0462(3) Uani 1 1 d . . . S1 S 0.12070(13) 0.89613(9) 0.19180(14) 0.0388(5) Uani 1 1 d . A . S2 S -0.06438(12) 0.92014(9) 0.11696(12) 0.0323(5) Uani 1 1 d . . . S3 S 0.06594(12) 0.57744(9) 0.14703(12) 0.0309(4) Uani 1 1 d . . . S4 S -0.11812(12) 0.60246(9) 0.13447(14) 0.0356(5) Uani 1 1 d . . . S5 S 0.09759(12) 0.75127(9) -0.20793(11) 0.0333(5) Uani 1 1 d . . . S6 S -0.10274(12) 0.75008(9) -0.25725(11) 0.0312(4) Uani 1 1 d . . . O1 O 0.1639(3) 0.7794(2) 0.1233(3) 0.0294(12) Uani 1 1 d . B . O2 O -0.1436(3) 0.8195(2) 0.0226(3) 0.0293(12) Uani 1 1 d . D . O3 O 0.1428(3) 0.6783(2) 0.0920(3) 0.0328(13) Uani 1 1 d . B . O4 O -0.1635(3) 0.7181(2) 0.0427(3) 0.0290(12) Uani 1 1 d . D . O5 O 0.1548(3) 0.7447(2) -0.0211(3) 0.0289(12) Uani 1 1 d . B . O6 O -0.1563(3) 0.7533(2) -0.0972(3) 0.0296(12) Uani 1 1 d . D . N1 N 0.0845(4) 0.7964(3) 0.1001(4) 0.0270(14) Uani 1 1 d . . . N2 N -0.0622(4) 0.8145(3) 0.0515(4) 0.0286(14) Uani 1 1 d . . . N3 N 0.0622(4) 0.6840(3) 0.0821(4) 0.0330(16) Uani 1 1 d . . . N4 N -0.0840(4) 0.7019(3) 0.0585(4) 0.0278(14) Uani 1 1 d . . . N5 N 0.0729(3) 0.7473(3) -0.0488(3) 0.0254(13) Uani 1 1 d . . . N6 N -0.0756(4) 0.7504(3) -0.0854(3) 0.0268(13) Uani 1 1 d . . . B1 B 0.1837(5) 0.7314(4) 0.0723(6) 0.033(2) Uani 1 1 d . . . B2 B -0.1846(5) 0.7674(4) -0.0177(6) 0.030(2) Uani 1 1 d . . . F6 F 0.0027(3) 0.93907(19) -0.0342(3) 0.0383(11) Uani 1 1 d . . . F7 F -0.0800(5) 0.9681(2) -0.1923(3) 0.082(2) Uani 1 1 d . . . F8 F -0.2419(5) 0.9837(3) -0.2264(4) 0.102(3) Uani 1 1 d . . . F9 F -0.3226(4) 0.9678(3) -0.1036(5) 0.088(2) Uani 1 1 d . . . F10 F -0.2413(3) 0.9366(2) 0.0529(4) 0.0552(14) Uani 1 1 d . . . F11 F -0.0071(4) 0.5608(2) -0.0382(3) 0.0549(15) Uani 1 1 d . . . F12 F 0.0690(6) 0.5340(2) -0.1596(4) 0.113(3) Uani 1 1 d . . . F13 F 0.2293(7) 0.5186(3) -0.1191(6) 0.138(4) Uani 1 1 d . . . F14 F 0.3170(5) 0.5317(3) 0.0442(7) 0.124(4) Uani 1 1 d . . . F15 F 0.2416(3) 0.5613(2) 0.1665(4) 0.0668(17) Uani 1 1 d . . . F16 F -0.2378(4) 0.6324(2) 0.2311(4) 0.0613(16) Uani 1 1 d . . . F17 F -0.3963(5) 0.6468(3) 0.1706(8) 0.149(5) Uani 1 1 d . . . F18 F -0.4643(5) 0.6376(4) -0.0020(7) 0.144(3) Uani 1 1 d U . . F19 F -0.3696(6) 0.6172(4) -0.1070(6) 0.187(6) Uani 1 1 d . . . F20 F -0.2097(5) 0.6029(3) -0.0468(3) 0.095(3) Uani 1 1 d . . . F21 F 0.0448(3) 0.8694(2) -0.1820(3) 0.0514(14) Uani 1 1 d . . . F22 F 0.1378(4) 0.9605(2) -0.1338(3) 0.0610(16) Uani 1 1 d . . . F23 F 0.2988(5) 0.9509(3) -0.0951(7) 0.153(5) Uani 1 1 d . . . F24 F 0.3701(5) 0.8483(3) -0.1085(10) 0.229(8) Uani 1 1 d . . . F25 F 0.2775(3) 0.7563(2) -0.1558(5) 0.092(3) Uani 1 1 d . . . F26 F -0.0533(3) 0.6312(2) -0.2061(3) 0.0469(13) Uani 1 1 d . . . F27 F -0.1488(4) 0.5407(2) -0.2066(3) 0.0633(16) Uani 1 1 d . . . F28 F -0.3106(5) 0.5525(3) -0.2500(8) 0.146(4) Uani 1 1 d . . . F29 F -0.3772(5) 0.6567(4) -0.2939(8) 0.147(3) Uani 1 1 d U . . F30 F -0.2827(3) 0.7476(3) -0.2952(6) 0.106(3) Uani 1 1 d . . . C1 C 0.0647(4) 0.8445(3) 0.1259(4) 0.0291(17) Uani 1 1 d . . . C2 C -0.0218(5) 0.8554(3) 0.0955(4) 0.0290(17) Uani 1 1 d . . . C3 C 0.0237(5) 0.6422(3) 0.1070(4) 0.0280(17) Uani 1 1 d . . . C4 C -0.0635(4) 0.6533(3) 0.0939(4) 0.0278(17) Uani 1 1 d . . . C5 C 0.0421(4) 0.7492(3) -0.1302(4) 0.0223(15) Uani 1 1 d . . . C6 C -0.0456(4) 0.7500(3) -0.1520(4) 0.0227(14) Uani 1 1 d . . . C7 C 0.2221(5) 0.8783(4) 0.2039(6) 0.046(2) Uani 1 1 d . . . C8 C 0.2775(16) 0.8751(10) 0.2711(16) 0.042(6) Uani 0.50 1 d P A 1 F1 F 0.2536(11) 0.8687(8) 0.3435(14) 0.053(5) Uani 0.50 1 d P A 1 C9 C 0.358(2) 0.8676(13) 0.270(3) 0.081(17) Uani 0.50 1 d P A 1 F2 F 0.4080(10) 0.8521(6) 0.3483(10) 0.085(5) Uani 0.50 1 d P A 1 C10 C 0.3833(18) 0.8703(15) 0.203(3) 0.062(10) Uani 0.50 1 d P A 1 F3 F 0.4623(8) 0.8630(7) 0.2016(14) 0.096(5) Uani 0.50 1 d P A 1 C11 C 0.3289(15) 0.8861(11) 0.123(2) 0.060(7) Uani 0.50 1 d P A 1 F4 F 0.3540(11) 0.8893(7) 0.0535(12) 0.092(5) Uani 0.50 1 d P A 1 C12 C 0.2496(17) 0.8916(11) 0.1242(19) 0.031(6) Uani 0.50 1 d P A 1 F5 F 0.1961(11) 0.9027(9) 0.0489(14) 0.055(5) Uani 0.50 1 d P A 1 C8' C 0.2617(16) 0.8608(11) 0.2930(19) 0.031(6) Uani 0.50 1 d PU A 2 F1' F 0.2205(9) 0.8592(7) 0.3547(11) 0.034(4) Uani 0.50 1 d P A 2 C9' C 0.3450(15) 0.8498(10) 0.3184(17) 0.044(6) Uani 0.50 1 d P A 2 F2' F 0.3800(8) 0.8388(6) 0.4010(9) 0.065(4) Uani 0.50 1 d P A 2 C10' C 0.385(2) 0.8500(13) 0.262(2) 0.059(9) Uani 0.50 1 d PU A 2 F3' F 0.4683(7) 0.8422(8) 0.2798(13) 0.101(6) Uani 0.50 1 d P A 2 C11' C 0.350(2) 0.8616(15) 0.173(2) 0.056(9) Uani 0.50 1 d P A 2 F4' F 0.3952(10) 0.8621(9) 0.1183(13) 0.110(7) Uani 0.50 1 d P A 2 C12' C 0.269(2) 0.8726(12) 0.1541(19) 0.044(7) Uani 0.50 1 d P A 2 F5' F 0.2330(14) 0.8854(10) 0.0712(15) 0.072(7) Uani 0.50 1 d P A 2 C13 C -0.1175(3) 0.9376(2) 0.0125(2) 0.0315(18) Uani 1 1 d G . . C14 C -0.0764(3) 0.9455(2) -0.0507(3) 0.035(2) Uani 1 1 d G . . C15 C -0.1186(4) 0.9611(2) -0.1319(3) 0.057(3) Uani 1 1 d G . . C16 C -0.2018(4) 0.9688(2) -0.1499(3) 0.061(3) Uani 1 1 d G . . C17 C -0.2429(3) 0.9608(3) -0.0867(4) 0.059(3) Uani 1 1 d G . . C18 C -0.2007(3) 0.9453(2) -0.0055(3) 0.040(2) Uani 1 1 d G . . C19 C 0.1154(3) 0.5608(2) 0.0666(3) 0.036(2) Uani 1 1 d G . . C20 C 0.0714(4) 0.5542(2) -0.0169(3) 0.050(3) Uani 1 1 d G . . C21 C 0.1108(6) 0.5402(3) -0.0795(3) 0.079(4) Uani 1 1 d G . . C22 C 0.1942(6) 0.5329(3) -0.0587(5) 0.086(5) Uani 1 1 d G . . C23 C 0.2381(4) 0.5396(3) 0.0248(6) 0.077(4) Uani 1 1 d G . . C24 C 0.1987(3) 0.5535(3) 0.0874(4) 0.054(3) Uani 1 1 d G . . C25 C -0.2202(3) 0.6173(3) 0.0932(3) 0.039(2) Uani 1 1 d G . . C26 C -0.2689(4) 0.6291(3) 0.1483(4) 0.059(3) Uani 1 1 d G . . C27 C -0.3516(4) 0.6362(3) 0.1169(6) 0.104(6) Uani 1 1 d G . . C28 C -0.3858(3) 0.6315(4) 0.0304(7) 0.097(4) Uani 1 1 d GU . . C29 C -0.3372(5) 0.6197(4) -0.0247(4) 0.105(6) Uani 1 1 d G . . C30 C -0.2544(4) 0.6126(3) 0.0067(3) 0.069(4) Uani 1 1 d G . . C31 C 0.1582(3) 0.81088(19) -0.1704(3) 0.036(2) Uani 1 1 d G . . C32 C 0.1231(3) 0.8632(2) -0.1636(3) 0.036(2) Uani 1 1 d G . . C33 C 0.1716(4) 0.91038(18) -0.1384(4) 0.048(2) Uani 1 1 d G . . C34 C 0.2552(4) 0.9053(2) -0.1200(5) 0.094(5) Uani 1 1 d G . . C35 C 0.2904(3) 0.8530(3) -0.1268(6) 0.107(6) Uani 1 1 d G . . C36 C 0.2419(3) 0.8058(2) -0.1520(5) 0.066(3) Uani 1 1 d G . . C37 C -0.1661(3) 0.6914(2) -0.2517(4) 0.039(2) Uani 1 1 d G . . C38 C -0.1321(3) 0.6387(2) -0.2277(4) 0.039(2) Uani 1 1 d G . . C39 C -0.1815(4) 0.59193(19) -0.2281(4) 0.057(3) Uani 1 1 d G . . C40 C -0.2651(4) 0.5979(2) -0.2524(6) 0.095(5) Uani 1 1 d G . . C41 C -0.2991(3) 0.6506(3) -0.2764(6) 0.119(7) Uani 1 1 d G . . C42 C -0.2496(3) 0.6974(2) -0.2760(5) 0.072(4) Uani 1 1 d G . . C43 C 0.2778(6) 0.7218(5) 0.0931(7) 0.0573(19) Uani 1 1 d . B 1 H43D H 0.2974 0.7131 0.1522 0.086 Uiso 0.50 1 d PR B 1 H43A H 0.3016 0.7569 0.0817 0.086 Uiso 1 1 d R B 1 H43B H 0.2885 0.6946 0.0534 0.086 Uiso 0.50 1 d PR B 1 C44 C 0.3204(11) 0.7044(10) 0.1726(13) 0.0573(19) Uani 0.50 1 d P B 1 H44A H 0.3007 0.6678 0.1836 0.069 Uiso 0.50 1 d PR B 1 H44B H 0.3089 0.7302 0.2137 0.069 Uiso 0.50 1 d PR B 1 C45 C 0.4124(11) 0.7015(10) 0.1856(13) 0.0573(19) Uani 0.50 1 d P B 1 H45A H 0.4255 0.6727 0.1468 0.069 Uiso 0.50 1 calc PR B 1 H45B H 0.4321 0.7385 0.1704 0.069 Uiso 0.50 1 calc PR B 1 C46 C 0.4566(13) 0.6868(15) 0.2763(14) 0.097(10) Uani 0.50 1 d P B 1 H46A H 0.5145 0.6940 0.2842 0.145 Uiso 0.50 1 calc PR B 1 H46B H 0.4480 0.6468 0.2871 0.145 Uiso 0.50 1 calc PR B 1 H46C H 0.4357 0.7102 0.3159 0.145 Uiso 0.50 1 calc PR B 1 C44' C 0.3128(11) 0.6848(9) 0.0537(13) 0.0573(19) Uani 0.50 1 d P C 2 H44C H 0.2921 0.6505 0.0719 0.086 Uiso 0.50 1 d PR C 2 H44E H 0.2971 0.6871 -0.0071 0.086 Uiso 0.50 1 d PR C 2 C45' C 0.4108(11) 0.6822(10) 0.0818(13) 0.0573(19) Uani 0.50 1 d P C 2 H45C H 0.4295 0.6782 0.1441 0.069 Uiso 0.50 1 calc PR C 2 H45D H 0.4305 0.6492 0.0551 0.069 Uiso 0.50 1 calc PR C 2 C46' C 0.4442(19) 0.7389(11) 0.052(2) 0.17(2) Uani 0.50 1 d P C 2 H46D H 0.5027 0.7356 0.0584 0.253 Uiso 0.50 1 calc PR C 2 H46E H 0.4330 0.7705 0.0864 0.253 Uiso 0.50 1 calc PR C 2 H46F H 0.4177 0.7459 -0.0079 0.253 Uiso 0.50 1 calc PR C 2 C47 C -0.2786(5) 0.7756(4) -0.0443(5) 0.042(2) Uani 1 1 d . D 1 H47E H -0.2974 0.7832 0.0056 0.063 Uiso 0.50 1 d PR D 1 H47A H -0.2906 0.8046 -0.0878 0.063 Uiso 0.50 1 d PR D 1 H47B H -0.3017 0.7406 -0.0708 0.063 Uiso 1 1 d R D 1 C48 C -0.3215(9) 0.7894(7) 0.0180(10) 0.033(4) Uani 0.50 1 d P D 1 H48D H -0.3033 0.8269 0.0424 0.040 Uiso 0.50 1 calc PR D 1 H48E H -0.3078 0.7612 0.0645 0.040 Uiso 0.50 1 calc PR D 1 C49 C -0.4132(10) 0.7906(9) -0.0165(11) 0.049(5) Uani 0.50 1 d P D 1 H49A H -0.4302 0.7554 -0.0490 0.059 Uiso 0.50 1 calc PR D 1 H49B H -0.4274 0.8228 -0.0563 0.059 Uiso 0.50 1 calc PR D 1 C50 C -0.4620(12) 0.7962(14) 0.0536(12) 0.089(10) Uani 0.50 1 d P D 1 H50A H -0.5157 0.7795 0.0329 0.133 Uiso 0.50 1 calc PR D 1 H50B H -0.4675 0.8363 0.0665 0.133 Uiso 0.50 1 calc PR D 1 H50C H -0.4331 0.7764 0.1050 0.133 Uiso 0.50 1 calc PR D 1 C48' C -0.3171(12) 0.8133(8) -0.1041(13) 0.055(5) Uani 0.50 1 d P E 2 H48A H -0.2960 0.8458 -0.0706 0.083 Uiso 0.50 1 d PR E 2 H48B H -0.2993 0.8137 -0.1558 0.083 Uiso 0.50 1 d PR E 2 C49' C -0.4096(11) 0.8164(9) -0.1254(13) 0.054(5) Uani 0.50 1 d P E 2 H49C H -0.4272 0.8187 -0.0718 0.065 Uiso 0.50 1 calc PR E 2 H49D H -0.4271 0.8516 -0.1576 0.065 Uiso 0.50 1 calc PR E 2 C50' C -0.4503(14) 0.7681(9) -0.1749(16) 0.068(6) Uani 0.50 1 d P E 2 H50D H -0.5082 0.7761 -0.1945 0.101 Uiso 0.50 1 calc PR E 2 H50E H -0.4423 0.7342 -0.1393 0.101 Uiso 0.50 1 calc PR E 2 H50F H -0.4275 0.7620 -0.2240 0.101 Uiso 0.50 1 calc PR E 2 C1S C -0.502(4) 0.996(3) -0.443(2) 0.11(2) Uiso 0.25 1 d PD F -3 H1SA H -0.4738 1.0143 -0.4810 0.164 Uiso 0.25 1 d PR F -3 H1SB H -0.5015 0.9560 -0.4519 0.164 Uiso 0.25 1 d PR F -3 H1SC H -0.5562 1.0096 -0.4551 0.164 Uiso 0.25 1 d PR F -3 C2S C -0.4576(18) 1.0046(13) -0.3641(15) 0.030(7) Uiso 0.25 1 d PD F -3 H2SA H -0.4574 1.0447 -0.3544 0.035 Uiso 0.25 1 d PR F -3 H2SB H -0.4028 0.9913 -0.3512 0.035 Uiso 0.25 1 d PR F -3 C3S C -0.492(3) 0.986(2) -0.294(2) 0.081(14) Uiso 0.25 1 d PD F -3 H3SA H -0.4738 0.9481 -0.2841 0.097 Uiso 0.25 1 d PR F -3 H3SB H -0.5485 0.9859 -0.3228 0.097 Uiso 0.25 1 d PR F -3 C4S C -0.488(2) 1.0116(15) -0.2280(16) 0.041(8) Uiso 0.25 1 d PD F -3 H4SA H -0.5190 1.0458 -0.2405 0.049 Uiso 0.25 1 d PR F -3 H4SB H -0.4322 1.0228 -0.2133 0.049 Uiso 0.25 1 d PR F -3 C5S C -0.514(2) 0.9852(14) -0.145(2) 0.034(7) Uiso 0.25 1 d P F -3 H5SA H -0.4751 0.9565 -0.1203 0.041 Uiso 0.25 1 d PR F -3 H5SB H -0.5670 0.9693 -0.1560 0.041 Uiso 0.25 1 d PR F -3 C6S C -0.503(3) 1.0266(18) -0.064(3) 0.059(11) Uiso 0.25 1 d P F -3 H6SA H -0.5493 1.0509 -0.0783 0.070 Uiso 0.25 1 d PR F -3 H6SB H -0.4546 1.0480 -0.0605 0.070 Uiso 0.25 1 d PR F -3 C7S C -0.507(3) 0.997(2) 0.018(2) 0.049(10) Uiso 0.25 1 d P F -3 H7SA H -0.5023 1.0223 0.0654 0.074 Uiso 0.25 1 d PR F -3 H7SB H -0.5555 0.9749 0.0114 0.074 Uiso 0.25 1 d PR F -3 H7SC H -0.4610 0.9720 0.0292 0.074 Uiso 0.25 1 d PR F -3 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 0.0191(5) 0.0834(10) 0.0359(6) 0.0144(7) 0.0063(5) 0.0099(6) S1 0.0362(12) 0.0318(11) 0.0428(12) -0.0020(10) -0.0013(9) 0.0016(9) S2 0.0369(11) 0.0379(11) 0.0227(9) -0.0024(9) 0.0083(8) 0.0000(9) S3 0.0357(11) 0.0343(11) 0.0230(9) 0.0047(9) 0.0078(8) -0.0036(9) S4 0.0358(11) 0.0305(11) 0.0451(12) 0.0049(10) 0.0186(9) -0.0019(9) S5 0.0400(11) 0.0440(12) 0.0206(9) -0.0123(9) 0.0163(8) -0.0190(10) S6 0.0381(11) 0.0402(11) 0.0151(8) -0.0040(9) 0.0063(8) -0.0155(10) O1 0.021(3) 0.039(3) 0.026(3) 0.001(2) 0.000(2) -0.004(2) O2 0.023(3) 0.034(3) 0.030(3) -0.001(2) 0.004(2) 0.005(2) O3 0.020(3) 0.036(3) 0.041(3) 0.015(3) 0.004(2) 0.004(2) O4 0.022(3) 0.039(3) 0.026(3) -0.003(2) 0.005(2) -0.001(2) O5 0.018(2) 0.044(3) 0.027(3) 0.008(3) 0.010(2) 0.005(2) O6 0.023(3) 0.049(3) 0.016(2) -0.001(2) 0.0013(19) 0.003(2) N1 0.024(3) 0.035(4) 0.023(3) -0.001(3) 0.008(3) -0.006(3) N2 0.025(3) 0.038(4) 0.023(3) 0.005(3) 0.007(3) 0.006(3) N3 0.023(3) 0.043(4) 0.032(4) 0.013(3) 0.007(3) 0.001(3) N4 0.027(3) 0.037(4) 0.018(3) 0.000(3) 0.002(3) -0.004(3) N5 0.026(3) 0.031(3) 0.022(3) 0.005(3) 0.011(2) 0.006(3) N6 0.030(3) 0.033(3) 0.019(3) 0.005(3) 0.008(2) 0.009(3) B1 0.030(5) 0.031(5) 0.038(5) 0.012(4) 0.007(4) 0.003(4) B2 0.019(4) 0.040(5) 0.032(5) -0.006(4) 0.006(4) 0.004(4) F6 0.054(3) 0.033(3) 0.034(3) 0.001(2) 0.023(2) -0.001(2) F7 0.184(7) 0.039(3) 0.026(3) 0.007(2) 0.034(4) 0.017(4) F8 0.172(7) 0.056(4) 0.044(4) 0.009(3) -0.039(4) 0.026(4) F9 0.056(4) 0.062(4) 0.115(6) 0.003(4) -0.038(4) 0.011(3) F10 0.037(3) 0.055(3) 0.074(4) -0.003(3) 0.014(3) -0.002(3) F11 0.089(4) 0.040(3) 0.029(3) 0.003(2) 0.001(3) -0.005(3) F12 0.278(11) 0.037(3) 0.045(4) -0.002(3) 0.081(5) 0.016(5) F13 0.267(11) 0.047(4) 0.169(8) 0.002(5) 0.187(9) 0.020(5) F14 0.093(6) 0.059(4) 0.258(11) -0.004(6) 0.115(7) 0.007(4) F15 0.038(3) 0.045(3) 0.114(5) 0.006(3) 0.014(3) 0.000(3) F16 0.086(4) 0.051(3) 0.064(4) 0.026(3) 0.050(3) 0.023(3) F17 0.081(5) 0.102(6) 0.309(13) 0.095(7) 0.132(7) 0.038(5) F18 0.061(4) 0.143(6) 0.202(7) 0.067(5) -0.021(4) -0.024(4) F19 0.170(9) 0.175(9) 0.134(7) 0.099(7) -0.119(7) -0.128(8) F20 0.154(7) 0.099(5) 0.030(3) -0.002(3) 0.018(4) -0.077(5) F21 0.050(3) 0.047(3) 0.067(4) -0.026(3) 0.034(3) -0.019(3) F22 0.091(4) 0.035(3) 0.055(3) 0.000(3) 0.013(3) -0.022(3) F23 0.086(5) 0.046(4) 0.267(12) 0.034(6) -0.072(6) -0.044(4) F24 0.054(5) 0.062(5) 0.49(2) 0.056(8) -0.095(8) -0.026(4) F25 0.041(3) 0.042(3) 0.168(7) 0.041(4) -0.025(4) -0.012(3) F26 0.052(3) 0.045(3) 0.036(3) 0.007(2) -0.006(2) -0.012(2) F27 0.104(5) 0.031(3) 0.060(4) -0.010(3) 0.029(3) -0.025(3) F28 0.098(6) 0.052(4) 0.327(13) -0.068(6) 0.124(7) -0.052(4) F29 0.063(4) 0.092(5) 0.296(8) -0.036(5) 0.063(5) -0.014(4) F30 0.036(3) 0.047(4) 0.241(10) -0.045(5) 0.047(4) -0.005(3) C1 0.031(4) 0.037(5) 0.021(4) 0.008(3) 0.008(3) -0.001(4) C2 0.039(4) 0.035(4) 0.015(4) 0.004(3) 0.009(3) 0.001(4) C3 0.038(4) 0.032(4) 0.016(4) 0.003(3) 0.009(3) 0.000(4) C4 0.034(4) 0.036(5) 0.015(4) -0.004(3) 0.010(3) -0.008(4) C5 0.037(4) 0.013(3) 0.021(3) -0.003(3) 0.016(3) -0.001(3) C6 0.036(4) 0.018(3) 0.014(3) 0.005(3) 0.005(3) 0.001(3) C7 0.035(5) 0.057(6) 0.041(5) -0.030(5) 0.003(4) -0.002(4) C8 0.054(16) 0.028(13) 0.043(15) -0.019(11) 0.010(12) -0.006(10) F1 0.065(13) 0.045(10) 0.039(10) 0.010(7) -0.008(10) 0.011(9) C9 0.039(18) 0.022(15) 0.15(4) -0.009(18) -0.05(2) 0.003(13) F2 0.072(11) 0.066(10) 0.076(11) -0.012(8) -0.059(9) 0.015(8) C10 0.026(16) 0.057(19) 0.11(3) -0.031(19) 0.024(18) -0.011(13) F3 0.027(7) 0.100(12) 0.159(16) -0.042(12) 0.018(10) 0.000(7) C11 0.039(14) 0.054(16) 0.09(2) -0.012(14) 0.020(14) -0.011(11) F4 0.098(13) 0.097(12) 0.111(13) -0.038(10) 0.083(11) -0.032(10) C12 0.046(15) 0.024(13) 0.028(18) -0.008(11) 0.016(14) -0.016(10) F5 0.074(12) 0.060(12) 0.033(11) -0.007(8) 0.016(8) -0.020(8) C8' 0.028(8) 0.031(9) 0.032(9) -0.001(7) 0.004(7) -0.003(6) F1' 0.049(10) 0.035(7) 0.017(6) -0.005(5) 0.005(6) -0.007(6) C9' 0.038(14) 0.018(12) 0.063(16) -0.016(10) -0.012(12) -0.001(10) F2' 0.054(8) 0.059(8) 0.058(8) 0.003(7) -0.029(7) 0.002(6) C10' 0.057(11) 0.058(11) 0.058(11) -0.007(8) 0.009(8) -0.003(7) F3' 0.022(6) 0.123(14) 0.149(15) -0.071(13) 0.006(9) 0.005(7) C11' 0.04(2) 0.057(19) 0.08(3) -0.032(16) 0.032(18) -0.027(16) F4' 0.081(13) 0.152(18) 0.130(15) -0.076(14) 0.086(12) -0.058(12) C12' 0.058(19) 0.048(19) 0.030(16) -0.011(11) 0.014(13) -0.013(14) F5' 0.13(2) 0.070(15) 0.024(12) -0.008(10) 0.032(14) -0.046(13) C13 0.045(5) 0.021(4) 0.025(4) -0.002(3) 0.002(3) -0.001(4) C14 0.064(6) 0.020(4) 0.019(4) -0.001(3) 0.007(4) -0.004(4) C15 0.124(10) 0.015(4) 0.029(5) 0.002(4) 0.015(6) 0.005(5) C16 0.095(9) 0.021(5) 0.045(6) 0.008(4) -0.028(6) 0.007(5) C17 0.060(7) 0.037(6) 0.059(7) 0.000(5) -0.022(5) 0.005(5) C18 0.043(5) 0.024(4) 0.045(5) -0.005(4) -0.004(4) 0.002(4) C19 0.056(6) 0.018(4) 0.043(5) 0.005(4) 0.029(4) 0.001(4) C20 0.115(9) 0.012(4) 0.036(5) -0.004(4) 0.046(6) -0.012(5) C21 0.191(15) 0.009(4) 0.058(7) -0.003(4) 0.072(9) 0.003(6) C22 0.147(13) 0.023(5) 0.128(12) -0.011(7) 0.111(11) 0.002(7) C23 0.091(9) 0.033(6) 0.138(12) -0.003(7) 0.088(9) 0.003(6) C24 0.049(6) 0.039(6) 0.080(8) -0.003(5) 0.029(6) -0.010(5) C25 0.031(4) 0.046(5) 0.039(5) 0.018(4) 0.006(4) -0.009(4) C26 0.050(6) 0.061(7) 0.073(7) 0.044(6) 0.030(5) 0.010(5) C27 0.043(7) 0.088(10) 0.195(16) 0.085(11) 0.056(9) 0.006(6) C28 0.062(6) 0.091(7) 0.124(8) 0.037(6) -0.005(6) -0.009(6) C29 0.091(10) 0.104(11) 0.082(9) 0.066(8) -0.056(8) -0.052(8) C30 0.073(7) 0.073(8) 0.045(6) 0.033(6) -0.016(5) -0.050(6) C31 0.044(5) 0.038(5) 0.023(4) 0.007(4) 0.005(4) -0.021(4) C32 0.051(5) 0.036(5) 0.023(4) -0.004(4) 0.009(4) -0.023(4) C33 0.067(7) 0.035(5) 0.034(5) 0.009(4) -0.003(4) -0.024(5) C34 0.066(8) 0.051(7) 0.133(12) 0.044(7) -0.040(7) -0.034(6) C35 0.052(7) 0.045(7) 0.178(15) 0.043(8) -0.057(8) -0.026(6) C36 0.049(6) 0.039(6) 0.087(8) 0.033(5) -0.026(5) -0.017(5) C37 0.048(5) 0.043(5) 0.033(5) -0.021(4) 0.022(4) -0.021(4) C38 0.054(6) 0.040(5) 0.028(4) -0.016(4) 0.021(4) -0.019(4) C39 0.085(8) 0.036(6) 0.064(7) -0.024(5) 0.048(6) -0.024(5) C40 0.077(8) 0.046(7) 0.190(15) -0.058(8) 0.088(9) -0.040(6) C41 0.045(7) 0.050(7) 0.29(2) -0.055(10) 0.092(10) -0.021(6) C42 0.046(6) 0.043(6) 0.141(11) -0.045(7) 0.048(7) -0.017(5) C43 0.042(4) 0.072(5) 0.060(5) 0.003(4) 0.016(3) 0.005(4) C44 0.042(4) 0.072(5) 0.060(5) 0.003(4) 0.016(3) 0.005(4) C45 0.042(4) 0.072(5) 0.060(5) 0.003(4) 0.016(3) 0.005(4) C46 0.039(13) 0.19(3) 0.057(14) 0.025(17) 0.009(11) 0.030(16) C44' 0.042(4) 0.072(5) 0.060(5) 0.003(4) 0.016(3) 0.005(4) C45' 0.042(4) 0.072(5) 0.060(5) 0.003(4) 0.016(3) 0.005(4) C46' 0.12(2) 0.058(18) 0.24(4) -0.06(2) -0.12(3) 0.056(17) C47 0.026(4) 0.060(6) 0.037(5) -0.014(4) 0.003(4) 0.008(4) C48 0.026(8) 0.045(10) 0.028(8) 0.005(7) 0.006(7) -0.002(7) C49 0.039(10) 0.072(14) 0.041(10) 0.001(10) 0.018(8) -0.005(10) C50 0.033(11) 0.20(3) 0.036(11) 0.012(15) 0.011(9) 0.015(15) C48' 0.057(12) 0.047(12) 0.061(13) 0.032(10) 0.011(10) 0.018(10) C49' 0.040(11) 0.065(14) 0.056(12) 0.015(11) 0.010(9) 0.012(10) C50' 0.065(14) 0.047(13) 0.096(18) 0.018(12) 0.029(13) 0.008(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 N3 1.949(7) . ? Co1 N5 1.952(5) . ? Co1 N6 1.956(6) . ? Co1 N4 1.967(6) . ? Co1 N2 1.981(6) . ? Co1 N1 1.993(6) . ? S1 C7 1.745(9) . ? S1 C1 1.746(8) . ? S2 C2 1.765(8) . ? S2 C13 1.768(4) . ? S3 C3 1.749(8) . ? S3 C19 1.764(4) . ? S4 C25 1.743(5) . ? S4 C4 1.746(8) . ? S5 C5 1.755(7) . ? S5 C31 1.766(4) . ? S6 C6 1.750(7) . ? S6 C37 1.774(4) . ? O1 N1 1.375(7) . ? O1 B1 1.493(11) . ? O2 N2 1.358(7) . ? O2 B2 1.487(10) . ? O3 N3 1.352(8) . ? O3 B1 1.509(10) . ? O4 N4 1.372(7) . ? O4 B2 1.509(11) . ? O5 N5 1.361(7) . ? O5 B1 1.510(10) . ? O6 N6 1.346(7) . ? O6 B2 1.523(10) . ? N1 C1 1.287(10) . ? N2 C2 1.297(10) . ? N3 C3 1.303(9) . ? N4 C4 1.294(10) . ? N5 C5 1.301(8) . ? N6 C6 1.305(8) . ? B1 C43 1.574(13) . ? B2 C47 1.569(11) . ? F6 C14 1.320(6) . ? F7 C15 1.319(7) . ? F8 C16 1.313(6) . ? F9 C17 1.332(7) . ? F10 C18 1.321(7) . ? F11 C20 1.309(8) . ? F12 C21 1.332(9) . ? F13 C22 1.314(7) . ? F14 C23 1.320(9) . ? F15 C24 1.329(8) . ? F16 C26 1.323(8) . ? F17 C27 1.315(10) . ? F18 C28 1.323(8) . ? F19 C29 1.319(10) . ? F20 C30 1.310(9) . ? F21 C32 1.304(6) . ? F22 C33 1.328(7) . ? F23 C34 1.316(7) . ? F24 C35 1.325(9) . ? F25 C36 1.327(8) . ? F26 C38 1.317(7) . ? F27 C39 1.343(7) . ? F28 C40 1.332(7) . ? F29 C41 1.301(9) . ? F30 C42 1.318(8) . ? C1 C2 1.461(10) . ? C3 C4 1.473(10) . ? C5 C6 1.452(10) . ? C7 C8 1.26(3) . ? C7 C12' 1.28(3) . ? C7 C8' 1.50(3) . ? C7 C12 1.52(3) . ? C8 F1 1.35(3) . ? C8 C9 1.39(5) . ? C9 C10 1.27(6) . ? C9 F2 1.40(4) . ? C10 F3 1.36(3) . ? C10 C11 1.45(5) . ? C11 F4 1.30(3) . ? C11 C12 1.37(4) . ? C12 F5 1.36(3) . ? C8' F1' 1.36(3) . ? C8' C9' 1.40(4) . ? C9' F2' 1.36(3) . ? C9' C10' 1.27(5) . ? C10' F3' 1.40(3) . ? C10' C11' 1.44(5) . ? C11' F4' 1.32(4) . ? C11' C12' 1.36(5) . ? C12' F5' 1.37(3) . ? C13 C14 1.3900 . ? C13 C18 1.3900 . ? C14 C15 1.3900 . ? C15 C16 1.3900 . ? C16 C17 1.3900 . ? C17 C18 1.3900 . ? C19 C20 1.3900 . ? C19 C24 1.3900 . ? C20 C21 1.3900 . ? C21 C22 1.3900 . ? C22 C23 1.3900 . ? C23 C24 1.3900 . ? C25 C26 1.3900 . ? C25 C30 1.3900 . ? C26 C27 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C29 C30 1.3900 . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C32 C33 1.3900 . ? C33 C34 1.3900 . ? C34 C35 1.3900 . ? C35 C36 1.3900 . ? C37 C38 1.3900 . ? C37 C42 1.3900 . ? C38 C39 1.3900 . ? C39 C40 1.3900 . ? C40 C41 1.3900 . ? C41 C42 1.3900 . ? C43 C44 1.38(2) . ? C43 H43D 0.9596 . ? C43 H43A 0.9600 . ? C43 H43B 0.9599 . ? C44 C45 1.53(2) . ? C44 H43D 0.4921 . ? C44 H44A 0.9600 . ? C44 H44B 0.9599 . ? C45 C46 1.52(3) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C44' C45' 1.62(3) . ? C44' H43B 0.4745 . ? C44' H44C 0.9601 . ? C44' H44E 0.9598 . ? C45' C46' 1.58(4) . ? C45' H45C 0.9900 . ? C45' H45D 0.9900 . ? C46' H46D 0.9800 . ? C46' H46E 0.9800 . ? C46' H46F 0.9800 . ? C47 C48 1.425(17) . ? C47 H47E 0.9599 . ? C47 H47A 0.9700 . ? C47 H47B 0.9702 . ? C48 C49 1.53(2) . ? C48 H47E 0.5207 . ? C48 H48D 0.9900 . ? C48 H48E 0.9900 . ? C49 C50 1.57(2) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C48' C49' 1.53(3) . ? C48' H47A 0.5081 . ? C48' H48A 0.9598 . ? C48' H48B 0.9598 . ? C49' C50' 1.47(3) . ? C49' H49C 0.9900 . ? C49' H49D 0.9900 . ? C50' H50D 0.9800 . ? C50' H50E 0.9800 . ? C50' H50F 0.9800 . ? C1S C2S 1.34(5) . ? C1S H1SA 0.9600 . ? C1S H1SB 0.9600 . ? C1S H1SC 0.9600 . ? C2S C3S 1.46(4) . ? C2S H2SA 0.9599 . ? C2S H2SB 0.9600 . ? C3S C4S 1.22(5) . ? C3S H3SA 0.9600 . ? C3S H3SB 0.9600 . ? C4S C5S 1.65(4) . ? C4S H4SA 0.9600 . ? C4S H4SB 0.9601 . ? C5S C6S 1.61(5) . ? C5S H5SA 0.9598 . ? C5S H5SB 0.9601 . ? C6S C7S 1.52(6) . ? C6S H6SA 0.9600 . ? C6S H6SB 0.9600 . ? C7S H7SA 0.9599 . ? C7S H7SB 0.9599 . ? C7S H7SC 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Co1 N5 85.3(3) . . ? N3 Co1 N6 127.7(3) . . ? N5 Co1 N6 77.9(2) . . ? N3 Co1 N4 78.0(3) . . ? N5 Co1 N4 140.8(3) . . ? N6 Co1 N4 84.6(3) . . ? N3 Co1 N2 141.2(3) . . ? N5 Co1 N2 126.4(3) . . ? N6 Co1 N2 84.9(3) . . ? N4 Co1 N2 86.0(3) . . ? N3 Co1 N1 86.0(3) . . ? N5 Co1 N1 84.3(2) . . ? N6 Co1 N1 139.5(3) . . ? N4 Co1 N1 128.9(2) . . ? N2 Co1 N1 76.9(3) . . ? C7 S1 C1 106.2(4) . . ? C2 S2 C13 98.7(3) . . ? C3 S3 C19 98.4(3) . . ? C25 S4 C4 107.0(3) . . ? C5 S5 C31 98.5(3) . . ? C6 S6 C37 98.7(3) . . ? N1 O1 B1 114.2(5) . . ? N2 O2 B2 114.3(5) . . ? N3 O3 B1 113.7(6) . . ? N4 O4 B2 114.0(5) . . ? N5 O5 B1 113.5(5) . . ? N6 O6 B2 114.6(5) . . ? C1 N1 O1 119.2(6) . . ? C1 N1 Co1 119.3(5) . . ? O1 N1 Co1 121.5(5) . . ? C2 N2 O2 119.1(6) . . ? C2 N2 Co1 117.6(5) . . ? O2 N2 Co1 123.3(5) . . ? C3 N3 O3 117.5(6) . . ? C3 N3 Co1 118.3(5) . . ? O3 N3 Co1 124.0(5) . . ? C4 N4 O4 118.7(6) . . ? C4 N4 Co1 118.5(5) . . ? O4 N4 Co1 122.8(5) . . ? C5 N5 O5 117.7(5) . . ? C5 N5 Co1 118.5(5) . . ? O5 N5 Co1 123.8(4) . . ? C6 N6 O6 118.5(6) . . ? C6 N6 Co1 118.2(5) . . ? O6 N6 Co1 123.4(4) . . ? O1 B1 O3 109.6(7) . . ? O1 B1 O5 109.7(6) . . ? O3 B1 O5 109.4(7) . . ? O1 B1 C43 110.2(7) . . ? O3 B1 C43 109.6(7) . . ? O5 B1 C43 108.2(7) . . ? O2 B2 O4 109.9(6) . . ? O2 B2 O6 110.0(6) . . ? O4 B2 O6 108.0(6) . . ? O2 B2 C47 111.0(7) . . ? O4 B2 C47 110.0(7) . . ? O6 B2 C47 107.9(6) . . ? N1 C1 C2 111.7(7) . . ? N1 C1 S1 132.1(6) . . ? C2 C1 S1 116.2(6) . . ? N2 C2 C1 114.4(7) . . ? N2 C2 S2 124.5(6) . . ? C1 C2 S2 121.1(6) . . ? N3 C3 C4 112.8(7) . . ? N3 C3 S3 125.8(6) . . ? C4 C3 S3 121.3(6) . . ? N4 C4 C3 112.1(6) . . ? N4 C4 S4 131.8(6) . . ? C3 C4 S4 115.9(6) . . ? N5 C5 C6 112.7(6) . . ? N5 C5 S5 125.4(6) . . ? C6 C5 S5 121.9(5) . . ? N6 C6 C5 112.7(6) . . ? N6 C6 S6 125.0(6) . . ? C5 C6 S6 122.3(5) . . ? C8 C7 C12' 95.2(19) . . ? C8 C7 C8' 23.1(13) . . ? C12' C7 C8' 112.3(19) . . ? C8 C7 C12 115.5(18) . . ? C12' C7 C12 26.7(14) . . ? C8' C7 C12 136.3(17) . . ? C8 C7 S1 128.8(13) . . ? C12' C7 S1 135.3(15) . . ? C8' C7 S1 112.2(12) . . ? C12 C7 S1 111.0(12) . . ? C7 C8 F1 116(2) . . ? C7 C8 C9 122(3) . . ? F1 C8 C9 121(3) . . ? C10 C9 F2 123(4) . . ? C10 C9 C8 123(3) . . ? F2 C9 C8 114(5) . . ? C9 C10 F3 123(4) . . ? C9 C10 C11 121(3) . . ? F3 C10 C11 116(3) . . ? F4 C11 C12 123(3) . . ? F4 C11 C10 121(3) . . ? C12 C11 C10 115(3) . . ? F5 C12 C11 117(3) . . ? F5 C12 C7 122(2) . . ? C11 C12 C7 121(3) . . ? F1' C8' C9' 116(3) . . ? F1' C8' C7 122(2) . . ? C9' C8' C7 121(2) . . ? F2' C9' C8' 120(2) . . ? F2' C9' C10' 122(3) . . ? C8' C9' C10' 118(3) . . ? F3' C10' C9' 123(3) . . ? F3' C10' C11' 113(3) . . ? C9' C10' C11' 124(3) . . ? F4' C11' C12' 125(4) . . ? F4' C11' C10' 121(3) . . ? C12' C11' C10' 114(3) . . ? C7 C12' F5' 114(3) . . ? C7 C12' C11' 129(3) . . ? F5' C12' C11' 117(3) . . ? C14 C13 C18 120.0 . . ? C14 C13 S2 120.6(3) . . ? C18 C13 S2 119.4(3) . . ? F6 C14 C15 119.4(4) . . ? F6 C14 C13 120.6(4) . . ? C15 C14 C13 120.0 . . ? F7 C15 C16 119.7(6) . . ? F7 C15 C14 120.3(6) . . ? C16 C15 C14 120.0 . . ? F8 C16 C15 120.3(7) . . ? F8 C16 C17 119.7(7) . . ? C15 C16 C17 120.0 . . ? F9 C17 C18 119.7(6) . . ? F9 C17 C16 120.3(6) . . ? C18 C17 C16 120.0 . . ? F10 C18 C17 118.9(5) . . ? F10 C18 C13 121.1(5) . . ? C17 C18 C13 120.0 . . ? C20 C19 C24 120.0 . . ? C20 C19 S3 120.5(4) . . ? C24 C19 S3 119.5(4) . . ? F11 C20 C21 118.7(5) . . ? F11 C20 C19 121.3(5) . . ? C21 C20 C19 120.0 . . ? F12 C21 C20 120.2(7) . . ? F12 C21 C22 119.8(7) . . ? C20 C21 C22 120.0 . . ? F13 C22 C23 121.6(9) . . ? F13 C22 C21 118.4(9) . . ? C23 C22 C21 120.0 . . ? F14 C23 C22 119.6(8) . . ? F14 C23 C24 120.4(8) . . ? C22 C23 C24 120.0 . . ? F15 C24 C23 119.4(5) . . ? F15 C24 C19 120.6(5) . . ? C23 C24 C19 120.0 . . ? C26 C25 C30 120.0 . . ? C26 C25 S4 119.3(4) . . ? C30 C25 S4 120.4(4) . . ? F16 C26 C27 119.1(5) . . ? F16 C26 C25 120.9(5) . . ? C27 C26 C25 120.0 . . ? F17 C27 C26 118.7(8) . . ? F17 C27 C28 121.3(8) . . ? C26 C27 C28 120.0 . . ? F18 C28 C29 118.1(9) . . ? F18 C28 C27 121.9(9) . . ? C29 C28 C27 120.0 . . ? F19 C29 C28 119.7(9) . . ? F19 C29 C30 120.3(9) . . ? C28 C29 C30 120.0 . . ? F20 C30 C29 118.8(6) . . ? F20 C30 C25 121.2(6) . . ? C29 C30 C25 120.0 . . ? C32 C31 C36 120.0 . . ? C32 C31 S5 120.6(3) . . ? C36 C31 S5 119.3(3) . . ? F21 C32 C33 118.7(4) . . ? F21 C32 C31 121.3(4) . . ? C33 C32 C31 120.0 . . ? F22 C33 C34 120.1(5) . . ? F22 C33 C32 119.9(5) . . ? C34 C33 C32 120.0 . . ? F23 C34 C33 118.0(6) . . ? F23 C34 C35 122.0(6) . . ? C33 C34 C35 120.0 . . ? F24 C35 C36 120.2(6) . . ? F24 C35 C34 119.7(6) . . ? C36 C35 C34 120.0 . . ? F25 C36 C35 118.3(5) . . ? F25 C36 C31 121.6(5) . . ? C35 C36 C31 120.0 . . ? C38 C37 C42 120.0 . . ? C38 C37 S6 119.8(4) . . ? C42 C37 S6 120.1(4) . . ? F26 C38 C37 121.7(5) . . ? F26 C38 C39 118.2(5) . . ? C37 C38 C39 120.0 . . ? F27 C39 C38 120.2(5) . . ? F27 C39 C40 119.8(5) . . ? C38 C39 C40 120.0 . . ? F28 C40 C39 118.4(6) . . ? F28 C40 C41 121.6(6) . . ? C39 C40 C41 120.0 . . ? F29 C41 C40 119.7(6) . . ? F29 C41 C42 120.1(6) . . ? C40 C41 C42 120.0 . . ? F30 C42 C41 119.3(5) . . ? F30 C42 C37 120.6(5) . . ? C41 C42 C37 120.0 . . ? C44 C43 B1 121.3(11) . . ? C44 C43 H43D 12.6 . . ? B1 C43 H43D 109.6 . . ? C44 C43 H43A 106.7 . . ? B1 C43 H43A 106.9 . . ? H43D C43 H43A 108.6 . . ? C44 C43 H43B 106.7 . . ? B1 C43 H43B 107.5 . . ? H43D C43 H43B 116.9 . . ? H43A C43 H43B 106.9 . . ? C43 C44 C45 115.4(16) . . ? C43 C44 H43D 25.1 . . ? C45 C44 H43D 136.9 . . ? C43 C44 H44A 108.3 . . ? C45 C44 H44A 109.1 . . ? H43D C44 H44A 104.2 . . ? C43 C44 H44B 108.1 . . ? C45 C44 H44B 108.0 . . ? H43D C44 H44B 86.5 . . ? H44A C44 H44B 107.7 . . ? C46 C45 C44 113.1(17) . . ? C46 C45 H45A 109.0 . . ? C44 C45 H45A 109.0 . . ? C46 C45 H45B 109.0 . . ? C44 C45 H45B 109.0 . . ? H45A C45 H45B 107.8 . . ? C45' C44' H43B 149.5 . . ? C45' C44' H44C 108.1 . . ? H43B C44' H44C 91.5 . . ? C45' C44' H44E 107.6 . . ? H43B C44' H44E 86.5 . . ? H44C C44' H44E 109.5 . . ? C46' C45' C44' 107.7(18) . . ? C46' C45' H45C 110.2 . . ? C44' C45' H45C 110.2 . . ? C46' C45' H45D 110.2 . . ? C44' C45' H45D 110.2 . . ? H45C C45' H45D 108.5 . . ? C45' C46' H46D 109.5 . . ? C45' C46' H46E 109.5 . . ? H46D C46' H46E 109.5 . . ? C45' C46' H46F 109.5 . . ? H46D C46' H46F 109.5 . . ? H46E C46' H46F 109.5 . . ? C48 C47 B2 120.0(9) . . ? C48 C47 H47E 11.5 . . ? B2 C47 H47E 108.7 . . ? C48 C47 H47A 107.7 . . ? B2 C47 H47A 107.9 . . ? H47E C47 H47A 115.4 . . ? C48 C47 H47B 106.7 . . ? B2 C47 H47B 107.1 . . ? H47E C47 H47B 110.6 . . ? H47A C47 H47B 106.8 . . ? C47 C48 C49 113.6(12) . . ? C47 C48 H47E 21.6 . . ? C49 C48 H47E 134.2 . . ? C47 C48 H48D 108.8 . . ? C49 C48 H48D 108.8 . . ? H47E C48 H48D 101.8 . . ? C47 C48 H48E 108.8 . . ? C49 C48 H48E 108.8 . . ? H47E C48 H48E 92.7 . . ? H48D C48 H48E 107.7 . . ? C48 C49 C50 114.3(15) . . ? C48 C49 H49A 108.7 . . ? C50 C49 H49A 108.7 . . ? C48 C49 H49B 108.7 . . ? C50 C49 H49B 108.7 . . ? H49A C49 H49B 107.6 . . ? C49' C48' H47A 150.7 . . ? C49' C48' H48A 108.2 . . ? H47A C48' H48A 82.1 . . ? C49' C48' H48B 109.3 . . ? H47A C48' H48B 91.8 . . ? H48A C48' H48B 109.5 . . ? C50' C49' C48' 114.1(18) . . ? C50' C49' H49C 108.7 . . ? C48' C49' H49C 108.7 . . ? C50' C49' H49D 108.7 . . ? C48' C49' H49D 108.7 . . ? H49C C49' H49D 107.6 . . ? C49' C50' H50D 109.5 . . ? C49' C50' H50E 109.5 . . ? H50D C50' H50E 109.5 . . ? C49' C50' H50F 109.5 . . ? H50D C50' H50F 109.5 . . ? H50E C50' H50F 109.5 . . ? C2S C1S H1SA 107.4 . . ? C2S C1S H1SB 105.4 . . ? H1SA C1S H1SB 109.5 . . ? C2S C1S H1SC 115.5 . . ? H1SA C1S H1SC 109.5 . . ? H1SB C1S H1SC 109.5 . . ? C1S C2S C3S 118(3) . . ? C1S C2S H2SA 106.5 . . ? C3S C2S H2SA 98.5 . . ? C1S C2S H2SB 116.7 . . ? C3S C2S H2SB 106.8 . . ? H2SA C2S H2SB 108.8 . . ? C4S C3S C2S 126(4) . . ? C4S C3S H3SA 111.1 . . ? C2S C3S H3SA 103.6 . . ? C4S C3S H3SB 105.6 . . ? C2S C3S H3SB 100.2 . . ? H3SA C3S H3SB 108.6 . . ? C3S C4S C5S 125(4) . . ? C3S C4S H4SA 108.2 . . ? C5S C4S H4SA 104.5 . . ? C3S C4S H4SB 101.2 . . ? C5S C4S H4SB 110.3 . . ? H4SA C4S H4SB 106.4 . . ? C6S C5S C4S 116(3) . . ? C6S C5S H5SA 99.4 . . ? C4S C5S H5SA 108.2 . . ? C6S C5S H5SB 108.0 . . ? C4S C5S H5SB 114.7 . . ? H5SA C5S H5SB 108.9 . . ? C7S C6S C5S 114(3) . . ? C7S C6S H6SA 106.5 . . ? C5S C6S H6SA 103.8 . . ? C7S C6S H6SB 114.7 . . ? C5S C6S H6SB 106.8 . . ? H6SA C6S H6SB 110.0 . . ? C6S C7S H7SA 113.3 . . ? C6S C7S H7SB 111.5 . . ? H7SA C7S H7SB 109.5 . . ? C6S C7S H7SC 103.5 . . ? H7SA C7S H7SC 109.5 . . ? H7SB C7S H7SC 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 B1 O1 N1 C1 -164.5(6) . . . . ? B1 O1 N1 Co1 14.9(7) . . . . ? N3 Co1 N1 C1 -147.2(6) . . . . ? N5 Co1 N1 C1 127.1(6) . . . . ? N6 Co1 N1 C1 63.3(7) . . . . ? N4 Co1 N1 C1 -76.1(6) . . . . ? N2 Co1 N1 C1 -2.3(5) . . . . ? N3 Co1 N1 O1 33.4(5) . . . . ? N5 Co1 N1 O1 -52.3(5) . . . . ? N6 Co1 N1 O1 -116.1(5) . . . . ? N4 Co1 N1 O1 104.5(5) . . . . ? N2 Co1 N1 O1 178.3(5) . . . . ? B2 O2 N2 C2 -172.9(6) . . . . ? B2 O2 N2 Co1 9.3(8) . . . . ? N3 Co1 N2 C2 69.8(7) . . . . ? N5 Co1 N2 C2 -69.1(6) . . . . ? N6 Co1 N2 C2 -140.0(6) . . . . ? N4 Co1 N2 C2 135.0(6) . . . . ? N1 Co1 N2 C2 3.6(5) . . . . ? N3 Co1 N2 O2 -112.4(6) . . . . ? N5 Co1 N2 O2 108.7(5) . . . . ? N6 Co1 N2 O2 37.8(5) . . . . ? N4 Co1 N2 O2 -47.2(5) . . . . ? N1 Co1 N2 O2 -178.6(5) . . . . ? B1 O3 N3 C3 -172.4(7) . . . . ? B1 O3 N3 Co1 11.8(9) . . . . ? N5 Co1 N3 C3 -140.0(6) . . . . ? N6 Co1 N3 C3 -69.1(7) . . . . ? N4 Co1 N3 C3 4.3(6) . . . . ? N2 Co1 N3 C3 72.1(7) . . . . ? N1 Co1 N3 C3 135.5(6) . . . . ? N5 Co1 N3 O3 35.8(6) . . . . ? N6 Co1 N3 O3 106.6(6) . . . . ? N4 Co1 N3 O3 -179.9(6) . . . . ? N2 Co1 N3 O3 -112.1(6) . . . . ? N1 Co1 N3 O3 -48.7(6) . . . . ? B2 O4 N4 C4 -165.1(6) . . . . ? B2 O4 N4 Co1 13.0(7) . . . . ? N3 Co1 N4 C4 -3.5(5) . . . . ? N5 Co1 N4 C4 63.4(7) . . . . ? N6 Co1 N4 C4 126.9(6) . . . . ? N2 Co1 N4 C4 -147.9(6) . . . . ? N1 Co1 N4 C4 -78.2(6) . . . . ? N3 Co1 N4 O4 178.4(5) . . . . ? N5 Co1 N4 O4 -114.7(5) . . . . ? N6 Co1 N4 O4 -51.2(5) . . . . ? N2 Co1 N4 O4 34.0(5) . . . . ? N1 Co1 N4 O4 103.7(5) . . . . ? B1 O5 N5 C5 -168.9(7) . . . . ? B1 O5 N5 Co1 11.2(8) . . . . ? N3 Co1 N5 C5 131.3(6) . . . . ? N6 Co1 N5 C5 1.1(6) . . . . ? N4 Co1 N5 C5 66.8(7) . . . . ? N2 Co1 N5 C5 -73.1(6) . . . . ? N1 Co1 N5 C5 -142.3(6) . . . . ? N3 Co1 N5 O5 -48.9(6) . . . . ? N6 Co1 N5 O5 -179.0(6) . . . . ? N4 Co1 N5 O5 -113.4(6) . . . . ? N2 Co1 N5 O5 106.7(5) . . . . ? N1 Co1 N5 O5 37.6(5) . . . . ? B2 O6 N6 C6 -166.3(7) . . . . ? B2 O6 N6 Co1 12.3(8) . . . . ? N3 Co1 N6 C6 -74.1(7) . . . . ? N5 Co1 N6 C6 0.1(6) . . . . ? N4 Co1 N6 C6 -144.5(6) . . . . ? N2 Co1 N6 C6 129.0(6) . . . . ? N1 Co1 N6 C6 66.1(7) . . . . ? N3 Co1 N6 O6 107.3(6) . . . . ? N5 Co1 N6 O6 -178.5(6) . . . . ? N4 Co1 N6 O6 36.9(6) . . . . ? N2 Co1 N6 O6 -49.6(6) . . . . ? N1 Co1 N6 O6 -112.5(6) . . . . ? N1 O1 B1 O3 -68.6(8) . . . . ? N1 O1 B1 O5 51.5(8) . . . . ? N1 O1 B1 C43 170.6(6) . . . . ? N3 O3 B1 O1 54.0(8) . . . . ? N3 O3 B1 O5 -66.3(8) . . . . ? N3 O3 B1 C43 175.2(7) . . . . ? N5 O5 B1 O1 -66.9(8) . . . . ? N5 O5 B1 O3 53.3(8) . . . . ? N5 O5 B1 C43 172.7(7) . . . . ? N2 O2 B2 O4 54.8(8) . . . . ? N2 O2 B2 O6 -64.0(8) . . . . ? N2 O2 B2 C47 176.6(6) . . . . ? N4 O4 B2 O2 -67.7(7) . . . . ? N4 O4 B2 O6 52.4(7) . . . . ? N4 O4 B2 C47 169.8(6) . . . . ? N6 O6 B2 O2 52.7(8) . . . . ? N6 O6 B2 O4 -67.3(8) . . . . ? N6 O6 B2 C47 173.9(6) . . . . ? O1 N1 C1 C2 -179.8(6) . . . . ? Co1 N1 C1 C2 0.8(8) . . . . ? O1 N1 C1 S1 -2.5(10) . . . . ? Co1 N1 C1 S1 178.1(4) . . . . ? C7 S1 C1 N1 12.2(9) . . . . ? C7 S1 C1 C2 -170.6(6) . . . . ? O2 N2 C2 C1 177.8(6) . . . . ? Co1 N2 C2 C1 -4.2(8) . . . . ? O2 N2 C2 S2 -3.3(9) . . . . ? Co1 N2 C2 S2 174.6(4) . . . . ? N1 C1 C2 N2 2.2(9) . . . . ? S1 C1 C2 N2 -175.5(5) . . . . ? N1 C1 C2 S2 -176.7(5) . . . . ? S1 C1 C2 S2 5.6(8) . . . . ? C13 S2 C2 N2 -50.3(7) . . . . ? C13 S2 C2 C1 128.5(6) . . . . ? O3 N3 C3 C4 179.5(6) . . . . ? Co1 N3 C3 C4 -4.4(8) . . . . ? O3 N3 C3 S3 -3.6(10) . . . . ? Co1 N3 C3 S3 172.4(4) . . . . ? C19 S3 C3 N3 -50.0(7) . . . . ? C19 S3 C3 C4 126.6(6) . . . . ? O4 N4 C4 C3 -179.7(6) . . . . ? Co1 N4 C4 C3 2.1(8) . . . . ? O4 N4 C4 S4 -5.0(10) . . . . ? Co1 N4 C4 S4 176.9(4) . . . . ? N3 C3 C4 N4 1.4(9) . . . . ? S3 C3 C4 N4 -175.6(5) . . . . ? N3 C3 C4 S4 -174.2(5) . . . . ? S3 C3 C4 S4 8.8(8) . . . . ? C25 S4 C4 N4 17.1(8) . . . . ? C25 S4 C4 C3 -168.3(5) . . . . ? O5 N5 C5 C6 178.1(6) . . . . ? Co1 N5 C5 C6 -2.0(8) . . . . ? O5 N5 C5 S5 -2.3(10) . . . . ? Co1 N5 C5 S5 177.5(4) . . . . ? C31 S5 C5 N5 -54.8(7) . . . . ? C31 S5 C5 C6 124.8(6) . . . . ? O6 N6 C6 C5 177.5(6) . . . . ? Co1 N6 C6 C5 -1.2(8) . . . . ? O6 N6 C6 S6 -2.8(10) . . . . ? Co1 N6 C6 S6 178.6(4) . . . . ? N5 C5 C6 N6 2.1(9) . . . . ? S5 C5 C6 N6 -177.5(5) . . . . ? N5 C5 C6 S6 -177.7(5) . . . . ? S5 C5 C6 S6 2.7(9) . . . . ? C37 S6 C6 N6 -52.8(7) . . . . ? C37 S6 C6 C5 126.9(6) . . . . ? C1 S1 C7 C8 -131.7(17) . . . . ? C1 S1 C7 C12' 61(2) . . . . ? C1 S1 C7 C8' -112.8(12) . . . . ? C1 S1 C7 C12 74.2(12) . . . . ? C12' C7 C8 F1 -168(2) . . . . ? C8' C7 C8 F1 -29(4) . . . . ? C12 C7 C8 F1 174.0(19) . . . . ? S1 C7 C8 F1 21(3) . . . . ? C12' C7 C8 C9 0(3) . . . . ? C8' C7 C8 C9 139(6) . . . . ? C12 C7 C8 C9 -18(3) . . . . ? S1 C7 C8 C9 -171.3(19) . . . . ? C7 C8 C9 C10 9(5) . . . . ? F1 C8 C9 C10 176(3) . . . . ? C7 C8 C9 F2 -166(2) . . . . ? F1 C8 C9 F2 1(4) . . . . ? F2 C9 C10 F3 -6(5) . . . . ? C8 C9 C10 F3 180(3) . . . . ? F2 C9 C10 C11 179(2) . . . . ? C8 C9 C10 C11 5(5) . . . . ? C9 C10 C11 F4 180(3) . . . . ? F3 C10 C11 F4 4(4) . . . . ? C9 C10 C11 C12 -7(4) . . . . ? F3 C10 C11 C12 178(2) . . . . ? F4 C11 C12 F5 -2(4) . . . . ? C10 C11 C12 F5 -176(2) . . . . ? F4 C11 C12 C7 170(2) . . . . ? C10 C11 C12 C7 -3(4) . . . . ? C8 C7 C12 F5 -172(2) . . . . ? C12' C7 C12 F5 144(6) . . . . ? C8' C7 C12 F5 175(2) . . . . ? S1 C7 C12 F5 -14(2) . . . . ? C8 C7 C12 C11 16(3) . . . . ? C12' C7 C12 C11 -28(4) . . . . ? C8' C7 C12 C11 3(4) . . . . ? S1 C7 C12 C11 173.6(19) . . . . ? C8 C7 C8' F1' 140(6) . . . . ? C12' C7 C8' F1' -175(2) . . . . ? C12 C7 C8' F1' 171.0(19) . . . . ? S1 C7 C8' F1' 0(3) . . . . ? C8 C7 C8' C9' -34(4) . . . . ? C12' C7 C8' C9' 11(3) . . . . ? C12 C7 C8' C9' -3(4) . . . . ? S1 C7 C8' C9' -174.0(18) . . . . ? F1' C8' C9' F2' 0(3) . . . . ? C7 C8' C9' F2' 174.3(18) . . . . ? F1' C8' C9' C10' 179(2) . . . . ? C7 C8' C9' C10' -6(4) . . . . ? F2' C9' C10' F3' -4(4) . . . . ? C8' C9' C10' F3' 177(2) . . . . ? F2' C9' C10' C11' -180(2) . . . . ? C8' C9' C10' C11' 1(4) . . . . ? F3' C10' C11' F4' 2(4) . . . . ? C9' C10' C11' F4' 179(3) . . . . ? F3' C10' C11' C12' -176(3) . . . . ? C9' C10' C11' C12' 0(5) . . . . ? C8 C7 C12' F5' -167(2) . . . . ? C8' C7 C12' F5' 177(2) . . . . ? C12 C7 C12' F5' -26(3) . . . . ? S1 C7 C12' F5' 3(4) . . . . ? C8 C7 C12' C11' 5(4) . . . . ? C8' C7 C12' C11' -11(4) . . . . ? C12 C7 C12' C11' 147(7) . . . . ? S1 C7 C12' C11' 176(2) . . . . ? F4' C11' C12' C7 -173(3) . . . . ? C10' C11' C12' C7 6(5) . . . . ? F4' C11' C12' F5' 0(5) . . . . ? C10' C11' C12' F5' 178(2) . . . . ? C2 S2 C13 C14 -61.0(4) . . . . ? C2 S2 C13 C18 121.1(4) . . . . ? C18 C13 C14 F6 179.2(5) . . . . ? S2 C13 C14 F6 1.4(5) . . . . ? C18 C13 C14 C15 0.0 . . . . ? S2 C13 C14 C15 -177.8(4) . . . . ? F6 C14 C15 F7 1.5(6) . . . . ? C13 C14 C15 F7 -179.3(6) . . . . ? F6 C14 C15 C16 -179.2(5) . . . . ? C13 C14 C15 C16 0.0 . . . . ? F7 C15 C16 F8 -0.9(6) . . . . ? C14 C15 C16 F8 179.8(6) . . . . ? F7 C15 C16 C17 179.3(6) . . . . ? C14 C15 C16 C17 0.0 . . . . ? F8 C16 C17 F9 0.6(6) . . . . ? C15 C16 C17 F9 -179.6(6) . . . . ? F8 C16 C17 C18 -179.8(6) . . . . ? C15 C16 C17 C18 0.0 . . . . ? F9 C17 C18 F10 1.3(6) . . . . ? C16 C17 C18 F10 -178.4(6) . . . . ? F9 C17 C18 C13 179.7(6) . . . . ? C16 C17 C18 C13 0.0 . . . . ? C14 C13 C18 F10 178.3(6) . . . . ? S2 C13 C18 F10 -3.8(5) . . . . ? C14 C13 C18 C17 0.0 . . . . ? S2 C13 C18 C17 177.9(4) . . . . ? C3 S3 C19 C20 -60.9(4) . . . . ? C3 S3 C19 C24 120.1(4) . . . . ? C24 C19 C20 F11 -180.0(6) . . . . ? S3 C19 C20 F11 1.1(6) . . . . ? C24 C19 C20 C21 0.0 . . . . ? S3 C19 C20 C21 -179.0(4) . . . . ? F11 C20 C21 F12 0.2(6) . . . . ? C19 C20 C21 F12 -179.8(6) . . . . ? F11 C20 C21 C22 180.0(6) . . . . ? C19 C20 C21 C22 0.0 . . . . ? F12 C21 C22 F13 -1.6(7) . . . . ? C20 C21 C22 F13 178.6(6) . . . . ? F12 C21 C22 C23 179.8(6) . . . . ? C20 C21 C22 C23 0.0 . . . . ? F13 C22 C23 F14 0.4(7) . . . . ? C21 C22 C23 F14 179.0(7) . . . . ? F13 C22 C23 C24 -178.6(6) . . . . ? C21 C22 C23 C24 0.0 . . . . ? F14 C23 C24 F15 2.8(7) . . . . ? C22 C23 C24 F15 -178.2(6) . . . . ? F14 C23 C24 C19 -179.0(7) . . . . ? C22 C23 C24 C19 0.0 . . . . ? C20 C19 C24 F15 178.2(6) . . . . ? S3 C19 C24 F15 -2.8(6) . . . . ? C20 C19 C24 C23 0.0 . . . . ? S3 C19 C24 C23 179.0(4) . . . . ? C4 S4 C25 C26 -120.2(4) . . . . ? C4 S4 C25 C30 65.3(5) . . . . ? C30 C25 C26 F16 178.3(7) . . . . ? S4 C25 C26 F16 3.8(6) . . . . ? C30 C25 C26 C27 0.0 . . . . ? S4 C25 C26 C27 -174.5(5) . . . . ? F16 C26 C27 F17 0.9(7) . . . . ? C25 C26 C27 F17 179.3(7) . . . . ? F16 C26 C27 C28 -178.3(7) . . . . ? C25 C26 C27 C28 0.0 . . . . ? F17 C27 C28 F18 0.4(9) . . . . ? C26 C27 C28 F18 179.6(8) . . . . ? F17 C27 C28 C29 -179.2(8) . . . . ? C26 C27 C28 C29 0.0 . . . . ? F18 C28 C29 F19 2.7(8) . . . . ? C27 C28 C29 F19 -177.7(8) . . . . ? F18 C28 C29 C30 -179.6(8) . . . . ? C27 C28 C29 C30 0.0 . . . . ? F19 C29 C30 F20 -0.6(8) . . . . ? C28 C29 C30 F20 -178.3(7) . . . . ? F19 C29 C30 C25 177.7(8) . . . . ? C28 C29 C30 C25 0.0 . . . . ? C26 C25 C30 F20 178.2(7) . . . . ? S4 C25 C30 F20 -7.3(7) . . . . ? C26 C25 C30 C29 0.0 . . . . ? S4 C25 C30 C29 174.4(5) . . . . ? C5 S5 C31 C32 -60.0(4) . . . . ? C5 S5 C31 C36 123.5(4) . . . . ? C36 C31 C32 F21 178.8(6) . . . . ? S5 C31 C32 F21 2.2(6) . . . . ? C36 C31 C32 C33 0.0 . . . . ? S5 C31 C32 C33 -176.5(5) . . . . ? F21 C32 C33 F22 -0.3(7) . . . . ? C31 C32 C33 F22 178.5(6) . . . . ? F21 C32 C33 C34 -178.8(6) . . . . ? C31 C32 C33 C34 0.0 . . . . ? F22 C33 C34 F23 2.5(9) . . . . ? C32 C33 C34 F23 -179.0(9) . . . . ? F22 C33 C34 C35 -178.5(6) . . . . ? C32 C33 C34 C35 0.0 . . . . ? F23 C34 C35 F24 -0.5(11) . . . . ? C33 C34 C35 F24 -179.5(11) . . . . ? F23 C34 C35 C36 178.9(9) . . . . ? C33 C34 C35 C36 0.0 . . . . ? F24 C35 C36 F25 1.1(11) . . . . ? C34 C35 C36 F25 -178.4(7) . . . . ? F24 C35 C36 C31 179.5(11) . . . . ? C34 C35 C36 C31 0.0 . . . . ? C32 C31 C36 F25 178.4(7) . . . . ? S5 C31 C36 F25 -5.1(7) . . . . ? C32 C31 C36 C35 0.0 . . . . ? S5 C31 C36 C35 176.6(4) . . . . ? C6 S6 C37 C38 -58.8(4) . . . . ? C6 S6 C37 C42 125.0(4) . . . . ? C42 C37 C38 F26 178.5(6) . . . . ? S6 C37 C38 F26 2.3(6) . . . . ? C42 C37 C38 C39 0.0 . . . . ? S6 C37 C38 C39 -176.2(5) . . . . ? F26 C38 C39 F27 0.1(7) . . . . ? C37 C38 C39 F27 178.7(6) . . . . ? F26 C38 C39 C40 -178.5(6) . . . . ? C37 C38 C39 C40 0.0 . . . . ? F27 C39 C40 F28 2.9(8) . . . . ? C38 C39 C40 F28 -178.4(9) . . . . ? F27 C39 C40 C41 -178.7(6) . . . . ? C38 C39 C40 C41 0.0 . . . . ? F28 C40 C41 F29 2.7(10) . . . . ? C39 C40 C41 F29 -175.7(10) . . . . ? F28 C40 C41 C42 178.3(9) . . . . ? C39 C40 C41 C42 0.0 . . . . ? F29 C41 C42 F30 -1.3(10) . . . . ? C40 C41 C42 F30 -177.0(8) . . . . ? F29 C41 C42 C37 175.6(10) . . . . ? C40 C41 C42 C37 0.0 . . . . ? C38 C37 C42 F30 176.9(8) . . . . ? S6 C37 C42 F30 -6.9(8) . . . . ? C38 C37 C42 C41 0.0 . . . . ? S6 C37 C42 C41 176.2(5) . . . . ? O1 B1 C43 C44 65.3(16) . . . . ? O3 B1 C43 C44 -55.4(16) . . . . ? O5 B1 C43 C44 -174.7(14) . . . . ? B1 C43 C44 C45 -175.3(14) . . . . ? C43 C44 C45 C46 175(2) . . . . ? O2 B2 C47 C48 -59.3(13) . . . . ? O4 B2 C47 C48 62.5(13) . . . . ? O6 B2 C47 C48 -179.9(11) . . . . ? B2 C47 C48 C49 -174.7(12) . . . . ? C47 C48 C49 C50 170.9(18) . . . . ? C1S C2S C3S C4S -140(5) . . . . ? C2S C3S C4S C5S -169(4) . . . . ? C3S C4S C5S C6S -180(4) . . . . ? C4S C5S C6S C7S -165(3) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.610 _refine_diff_density_min -1.260 _refine_diff_density_rms 0.126 _publ_section_references ; Bruker (2005). APEX2 softwarwe package, Bruker AXS Inc., 5465, East Cheryl Parkway, Madison, WI 5317. Sheldrick G.M. (1998). SADABS v.2.01, Bruker/Siemens Area Detector Absorption Correction Program, Bruker AXS, Madison, Wisconsin, USA. Sheldrick G.M. (2008). G.M. Sheldrick, Acta Cryst. A64 (2008) 112. ; #== data_5 _database_code_depnum_ccdc_archive 'CCDC 797964' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C50 H18 B2 Cl6 Co F24 N6 O6 S6' _chemical_formula_sum 'C50 H18 B2 Cl6 Co F24 N6 O6 S6' _chemical_formula_weight 1740.31 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.399(3) _cell_length_b 17.273(3) _cell_length_c 23.260(4) _cell_angle_alpha 70.408(3) _cell_angle_beta 86.475(3) _cell_angle_gamma 86.659(3) _cell_volume 6190.5(19) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 1489 _cell_measurement_theta_min 2.16 _cell_measurement_theta_max 24.79 _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.867 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3436 _exptl_absorpt_coefficient_mu 0.867 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.750 _exptl_absorpt_correction_T_max 0.845 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998)' _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 Apex II CCD area detector' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 81071 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0828 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.25 _diffrn_reflns_theta_max 26.00 _reflns_number_total 24250 _reflns_number_gt 18158 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_cell_refinement 'APEX2 (Bruker, 2005)' _computing_data_reduction 'APEX2 (Bruker, 2005)' _computing_structure_solution 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_structure_refinement 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_molecular_graphics 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_publication_material 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _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. Thermal ellipsoid of the c50 was restricted so that its Uij components approximate to isotropic behavior in order to escape this atom from becoming 'non-positive-definite'. The twinning of a sample was indexed using "Cell_now", these allowed to describe the twinning as superposition of two components. The crystal was refined using HKLF 5 and additional scale factor (BASF instructions). ; _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^)+(0.0404P)^2^+10.7310P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 24250 _refine_ls_number_parameters 1825 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0869 _refine_ls_R_factor_gt 0.0541 _refine_ls_wR_factor_ref 0.1253 _refine_ls_wR_factor_gt 0.1090 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.006 _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 0.01685(4) 0.23442(4) 0.75424(3) 0.01415(15) Uani 1 1 d . . . S1 S 0.11214(9) -0.01473(9) 0.86538(7) 0.0240(3) Uani 1 1 d . . . S2 S 0.10364(12) 0.10663(10) 0.94282(7) 0.0363(4) Uani 1 1 d . . . S3 S 0.12192(10) 0.34740(10) 0.56240(7) 0.0286(4) Uani 1 1 d . . . S4 S 0.12771(8) 0.46826(8) 0.63753(6) 0.0202(3) Uani 1 1 d . . . S5 S -0.25381(8) 0.20543(10) 0.71346(6) 0.0245(3) Uani 1 1 d . . . S6 S -0.25196(8) 0.31098(9) 0.80280(7) 0.0228(3) Uani 1 1 d . . . Cl1 Cl -0.16735(10) -0.22466(10) 0.82824(8) 0.0351(4) Uani 1 1 d . . . Cl2 Cl 0.23040(13) 0.40174(11) 1.00682(8) 0.0475(5) Uani 1 1 d . . . Cl3 Cl 0.16940(18) 0.03922(13) 0.47753(10) 0.0771(8) Uani 1 1 d . . . Cl4 Cl -0.16487(9) 0.71476(9) 0.64700(7) 0.0275(3) Uani 1 1 d . . . Cl5 Cl -0.17695(10) 0.30247(12) 0.43166(7) 0.0404(4) Uani 1 1 d . . . Cl6 Cl -0.17323(12) 0.28121(17) 1.06963(8) 0.0669(7) Uani 1 1 d . . . O1 O 0.0364(2) 0.0719(2) 0.74571(17) 0.0246(9) Uani 1 1 d . . . O2 O 0.0529(2) 0.2790(2) 0.85882(17) 0.0242(9) Uani 1 1 d . . . O3 O 0.0505(2) 0.1828(2) 0.64755(17) 0.0224(9) Uani 1 1 d . . . O4 O 0.0493(2) 0.3927(2) 0.76126(16) 0.0182(8) Uani 1 1 d . . . O5 O -0.0864(2) 0.1448(2) 0.69318(17) 0.0229(9) Uani 1 1 d . . . O6 O -0.0784(2) 0.3428(2) 0.81881(17) 0.0234(9) Uani 1 1 d . . . F1 F -0.0690(2) -0.0027(2) 0.89905(15) 0.0282(8) Uani 1 1 d . . . F2 F -0.18594(19) -0.0946(2) 0.88412(16) 0.0307(8) Uani 1 1 d . . . N1 N 0.0434(3) 0.1206(3) 0.78006(19) 0.0170(10) Uani 1 1 d . . . N2 N 0.0566(3) 0.2189(3) 0.8331(2) 0.0205(10) Uani 1 1 d . . . N3 N 0.0571(3) 0.2431(3) 0.67271(19) 0.0163(10) Uani 1 1 d . . . N4 N 0.0522(2) 0.3438(3) 0.72613(19) 0.0149(9) Uani 1 1 d . . . N5 N -0.0888(3) 0.1964(3) 0.7259(2) 0.0201(10) Uani 1 1 d . . . N6 N -0.0857(3) 0.2903(3) 0.7875(2) 0.0192(10) Uani 1 1 d . . . B1 B -0.0015(4) 0.1130(4) 0.6843(3) 0.0218(14) Uani 1 1 d . . . B2 B 0.0091(4) 0.3570(4) 0.8249(3) 0.0171(13) Uani 1 1 d . . . C1 C 0.0751(3) 0.0872(3) 0.8328(2) 0.0193(12) Uani 1 1 d . . . C2 C 0.0788(3) 0.1452(3) 0.8656(2) 0.0196(12) Uani 1 1 d . . . C3 C 0.0859(3) 0.3129(3) 0.6392(2) 0.0186(12) Uani 1 1 d . . . C4 C 0.0858(3) 0.3713(3) 0.6713(2) 0.0172(12) Uani 1 1 d . . . C5 C -0.1602(3) 0.2240(3) 0.7388(2) 0.0179(12) Uani 1 1 d . . . C6 C -0.1582(3) 0.2759(4) 0.7767(2) 0.0185(12) Uani 1 1 d . . . C7 C 0.0316(3) -0.0693(3) 0.8533(2) 0.0198(12) Uani 1 1 d . . . C8 C -0.0493(3) -0.0592(3) 0.8721(2) 0.0199(12) Uani 1 1 d . . . C9 C -0.1093(3) -0.1068(4) 0.8645(3) 0.0233(13) Uani 1 1 d . . . C10 C -0.0919(4) -0.1656(4) 0.8375(3) 0.0266(14) Uani 1 1 d . . . C11 C -0.0120(4) -0.1773(4) 0.8192(3) 0.0295(14) Uani 1 1 d . . . C12 C 0.0482(3) -0.1293(3) 0.8261(3) 0.0252(13) Uani 1 1 d . . . C13 C 0.1385(4) 0.1930(3) 0.9578(2) 0.0233(13) Uani 1 1 d . . . C14 C 0.0898(4) 0.2318(4) 0.9906(2) 0.0256(14) Uani 1 1 d . . . C15 C 0.1173(4) 0.2949(4) 1.0058(3) 0.0286(15) Uani 1 1 d . . . C16 C 0.1958(4) 0.3229(4) 0.9877(3) 0.0296(14) Uani 1 1 d . . . C17 C 0.2454(4) 0.2844(4) 0.9541(3) 0.0266(14) Uani 1 1 d . . . C18 C 0.2166(4) 0.2209(3) 0.9397(2) 0.0227(13) Uani 1 1 d . . . C19 C 0.1345(3) 0.2576(4) 0.5416(2) 0.0228(13) Uani 1 1 d . . . C20 C 0.2080(3) 0.2142(3) 0.5468(3) 0.0233(13) Uani 1 1 d . . . C21 C 0.2189(4) 0.1475(4) 0.5267(3) 0.0319(15) Uani 1 1 d . . . C22 C 0.1565(5) 0.1220(4) 0.5023(3) 0.0392(18) Uani 1 1 d . . . C23 C 0.0829(5) 0.1656(5) 0.4970(3) 0.0450(19) Uani 1 1 d . . . C24 C 0.0719(4) 0.2321(4) 0.5163(3) 0.0344(16) Uani 1 1 d . . . C25 C 0.0422(3) 0.5327(3) 0.6431(2) 0.0180(12) Uani 1 1 d . . . C26 C 0.0467(3) 0.5885(3) 0.6738(3) 0.0225(13) Uani 1 1 d . . . C27 C -0.0154(4) 0.6440(3) 0.6750(3) 0.0233(13) Uani 1 1 d . . . C28 C -0.0868(3) 0.6450(3) 0.6451(3) 0.0218(12) Uani 1 1 d . . . C29 C -0.0931(3) 0.5892(3) 0.6152(3) 0.0212(13) Uani 1 1 d . . . C30 C -0.0294(3) 0.5344(3) 0.6141(3) 0.0207(12) Uani 1 1 d . . . C31 C -0.2263(3) 0.2306(4) 0.6347(3) 0.0237(13) Uani 1 1 d . . . C32 C -0.2413(3) 0.1780(3) 0.6040(3) 0.0211(12) Uani 1 1 d . . . C33 C -0.2253(4) 0.1995(4) 0.5421(3) 0.0270(14) Uani 1 1 d . . . C34 C -0.1931(4) 0.2739(4) 0.5089(3) 0.0286(14) Uani 1 1 d . . . C35 C -0.1761(4) 0.3265(3) 0.5395(3) 0.0263(14) Uani 1 1 d . . . C36 C -0.1924(3) 0.3058(3) 0.6007(3) 0.0229(13) Uani 1 1 d . . . C37 C -0.2271(3) 0.3018(4) 0.8775(2) 0.0208(13) Uani 1 1 d . . . C38 C -0.1948(3) 0.2293(4) 0.9179(3) 0.0290(14) Uani 1 1 d . . . C39 C -0.1781(4) 0.2226(4) 0.9761(3) 0.0399(18) Uani 1 1 d . . . C40 C -0.1928(4) 0.2892(5) 0.9963(3) 0.0379(17) Uani 1 1 d . . . C41 C -0.2242(4) 0.3615(4) 0.9568(3) 0.0308(15) Uani 1 1 d . . . C42 C -0.2416(3) 0.3661(4) 0.8990(3) 0.0254(13) Uani 1 1 d . . . C43 C -0.0080(4) 0.0472(4) 0.6517(3) 0.0374(17) Uani 1 1 d . . . H43C H -0.0571 0.0152 0.6695 0.045 Uiso 1 1 calc R . . H43D H -0.0182 0.0773 0.6082 0.045 Uiso 1 1 calc R . . C44 C 0.0608(5) -0.0118(5) 0.6537(4) 0.051(2) Uani 1 1 d . . . H44C H 0.0779 -0.0334 0.6955 0.061 Uiso 1 1 d R . . H44D H 0.1062 0.0176 0.6289 0.061 Uiso 1 1 d R . . C45 C 0.0411(7) -0.0824(5) 0.6295(4) 0.082(3) Uani 1 1 d . . . H45C H -0.0013 -0.1149 0.6561 0.098 Uiso 1 1 d R . . H45D H 0.0210 -0.0617 0.5885 0.098 Uiso 1 1 d R . . C46 C 0.1115(6) -0.1374(6) 0.6315(4) 0.078(3) Uani 1 1 d . . . H46D H 0.0996 -0.1772 0.6117 0.116 Uiso 1 1 calc R . . H46E H 0.1243 -0.1668 0.6742 0.116 Uiso 1 1 calc R . . H46F H 0.1584 -0.1057 0.6101 0.116 Uiso 1 1 calc R . . C47 C 0.0136(4) 0.4178(4) 0.8616(3) 0.0260(13) Uani 1 1 d . . . H47C H -0.0074 0.3900 0.9040 0.031 Uiso 1 1 calc R . . H47D H 0.0718 0.4287 0.8636 0.031 Uiso 1 1 calc R . . C48 C -0.0328(4) 0.4995(4) 0.8368(3) 0.0368(16) Uani 1 1 d . . . H48C H -0.0900 0.4892 0.8311 0.044 Uiso 1 1 calc R . . H48D H -0.0082 0.5304 0.7961 0.044 Uiso 1 1 calc R . . C49 C -0.0329(4) 0.5527(4) 0.8781(4) 0.0444(19) Uani 1 1 d . . . H49C H -0.0658 0.6041 0.8595 0.053 Uiso 1 1 calc R . . H49D H -0.0598 0.5228 0.9181 0.053 Uiso 1 1 calc R . . C50 C 0.0515(5) 0.5748(6) 0.8885(5) 0.072(3) Uani 1 1 d U . . H50D H 0.0468 0.6169 0.9083 0.108 Uiso 1 1 calc R . . H50E H 0.0820 0.5961 0.8492 0.108 Uiso 1 1 calc R . . H50F H 0.0805 0.5257 0.9148 0.108 Uiso 1 1 calc R . . F3 F 0.0073(2) -0.2336(2) 0.7926(2) 0.0492(11) Uani 1 1 d . . . F4 F 0.1251(2) -0.1425(2) 0.80681(17) 0.0343(9) Uani 1 1 d . . . F5 F 0.0122(2) 0.2092(2) 1.00790(16) 0.0412(9) Uani 1 1 d . . . F6 F 0.0674(2) 0.3318(2) 1.03749(17) 0.0459(10) Uani 1 1 d . . . F7 F 0.3210(2) 0.3083(2) 0.93703(16) 0.0365(9) Uani 1 1 d . . . F8 F 0.2651(2) 0.1853(2) 0.90662(15) 0.0348(9) Uani 1 1 d . . . F9 F 0.2712(2) 0.2357(2) 0.57151(15) 0.0308(8) Uani 1 1 d . . . F10 F 0.2923(3) 0.1089(2) 0.53128(18) 0.0536(12) Uani 1 1 d . . . F11 F 0.0183(3) 0.1431(4) 0.4737(2) 0.0811(17) Uani 1 1 d . . . F12 F -0.0008(2) 0.2722(3) 0.51077(19) 0.0584(13) Uani 1 1 d . . . F13 F 0.1144(2) 0.5899(2) 0.70314(16) 0.0318(8) Uani 1 1 d . . . F14 F -0.0083(2) 0.6961(2) 0.70555(17) 0.0354(9) Uani 1 1 d . . . F15 F -0.1611(2) 0.5890(2) 0.58671(16) 0.0321(8) Uani 1 1 d . . . F16 F -0.03720(19) 0.4823(2) 0.58323(15) 0.0286(8) Uani 1 1 d . . . F17 F -0.2733(2) 0.1055(2) 0.63392(15) 0.0378(9) Uani 1 1 d . . . F18 F -0.2422(2) 0.1464(2) 0.51385(16) 0.0413(10) Uani 1 1 d . . . F19 F -0.1449(2) 0.3997(2) 0.50926(16) 0.0433(10) Uani 1 1 d . . . F20 F -0.1773(2) 0.3596(2) 0.62943(16) 0.0381(9) Uani 1 1 d . . . F21 F -0.1781(2) 0.1635(2) 0.89973(16) 0.0376(9) Uani 1 1 d . . . F22 F -0.1480(2) 0.1516(3) 1.01362(17) 0.0553(13) Uani 1 1 d . . . F23 F -0.2386(3) 0.4268(3) 0.97470(18) 0.0512(11) Uani 1 1 d . . . F24 F -0.2716(2) 0.4386(2) 0.86158(16) 0.0343(9) Uani 1 1 d . . . Co2 Co 0.51060(5) 0.25247(5) 0.75049(4) 0.02266(17) Uani 1 1 d . . . Cl1' Cl 0.62736(13) 0.68948(11) 0.82714(8) 0.0492(5) Uani 1 1 d . . . Cl2' Cl 0.32804(8) 0.30742(9) 0.43015(6) 0.0233(3) Uani 1 1 d . . . Cl3' Cl 0.34185(9) 0.20034(9) 1.08628(6) 0.0234(3) Uani 1 1 d . . . Cl4' Cl 0.65238(13) -0.17196(12) 0.64677(9) 0.0508(5) Uani 1 1 d . . . Cl5' Cl 0.32317(12) 0.71393(10) 0.68082(10) 0.0522(5) Uani 1 1 d . . . Cl6' Cl 0.33542(10) -0.18546(9) 0.82059(9) 0.0434(5) Uani 1 1 d . . . S1' S 0.65167(11) 0.48510(10) 0.64969(7) 0.0354(4) Uani 1 1 d . . . S2' S 0.61763(9) 0.38946(9) 0.56045(6) 0.0202(3) Uani 1 1 d . . . S3' S 0.63099(9) 0.11591(9) 0.92526(6) 0.0208(3) Uani 1 1 d . . . S4' S 0.64583(10) 0.00963(9) 0.83877(7) 0.0275(4) Uani 1 1 d . . . S5' S 0.25011(8) 0.33877(8) 0.78818(6) 0.0170(3) Uani 1 1 d . . . S6' S 0.24957(8) 0.19380(8) 0.72820(7) 0.0184(3) Uani 1 1 d . . . O1' O 0.5579(2) 0.4030(2) 0.77494(16) 0.0175(8) Uani 1 1 d . . . O2' O 0.5468(2) 0.2302(2) 0.63123(16) 0.0163(8) Uani 1 1 d . . . O3' O 0.5494(2) 0.2761(2) 0.86257(16) 0.0169(8) Uani 1 1 d . . . O4' O 0.5541(2) 0.1035(2) 0.71980(16) 0.0195(8) Uani 1 1 d . . . O5' O 0.4230(2) 0.3529(2) 0.81859(16) 0.0176(8) Uani 1 1 d . . . O6' O 0.4201(2) 0.1667(2) 0.68392(17) 0.0198(9) Uani 1 1 d . . . N1' N 0.5551(3) 0.3651(3) 0.7317(2) 0.0172(10) Uani 1 1 d . . . N2' N 0.5543(3) 0.2794(3) 0.66525(19) 0.0166(10) Uani 1 1 d . . . N3' N 0.5551(3) 0.2260(3) 0.82901(19) 0.0150(10) Uani 1 1 d . . . N4' N 0.5547(3) 0.1409(3) 0.76250(19) 0.0154(10) Uani 1 1 d . . . N5' N 0.4150(3) 0.3012(3) 0.7863(2) 0.0149(9) Uani 1 1 d . . . N6' N 0.4142(2) 0.2171(3) 0.7177(2) 0.0160(9) Uani 1 1 d . . . B1' B 0.5090(4) 0.3607(3) 0.8326(3) 0.0142(13) Uani 1 1 d . . . B2' B 0.5069(4) 0.1498(4) 0.6643(3) 0.0131(12) Uani 1 1 d . . . C1' C 0.5912(3) 0.3982(3) 0.6791(2) 0.0163(12) Uani 1 1 d . . . C2' C 0.5848(3) 0.3511(3) 0.6383(2) 0.0147(11) Uani 1 1 d . . . C3' C 0.5890(3) 0.1535(3) 0.8522(2) 0.0134(11) Uani 1 1 d . . . C4' C 0.5920(3) 0.1049(3) 0.8122(2) 0.0156(11) Uani 1 1 d . . . C5' C 0.3419(3) 0.2908(3) 0.7722(2) 0.0154(11) Uani 1 1 d . . . C6' C 0.3418(3) 0.2346(3) 0.7370(2) 0.0147(11) Uani 1 1 d . . . C7' C 0.6418(3) 0.5375(3) 0.7030(2) 0.0197(12) Uani 1 1 d . . . C8' C 0.7109(4) 0.5481(4) 0.7304(3) 0.0263(14) Uani 1 1 d . . . C9' C 0.7058(4) 0.5959(4) 0.7683(3) 0.0307(15) Uani 1 1 d . . . C10' C 0.6340(4) 0.6336(4) 0.7789(3) 0.0301(15) Uani 1 1 d . . . C11' C 0.5653(4) 0.6242(3) 0.7502(3) 0.0253(14) Uani 1 1 d . . . C12' C 0.5702(3) 0.5777(3) 0.7131(3) 0.0225(13) Uani 1 1 d . . . C13' C 0.5347(3) 0.3638(3) 0.5259(2) 0.0152(11) Uani 1 1 d . . . C14' C 0.4559(3) 0.3974(3) 0.5304(2) 0.0184(12) Uani 1 1 d . . . C15' C 0.3929(3) 0.3794(3) 0.5021(2) 0.0168(12) Uani 1 1 d . . . C16' C 0.4063(3) 0.3286(3) 0.4674(2) 0.0150(11) Uani 1 1 d . . . C17' C 0.4841(3) 0.2958(3) 0.4625(2) 0.0179(12) Uani 1 1 d . . . C18' C 0.5465(3) 0.3126(3) 0.4923(2) 0.0191(12) Uani 1 1 d . . . C19' C 0.5486(3) 0.1400(3) 0.9693(2) 0.0166(12) Uani 1 1 d . . . C20' C 0.5590(3) 0.1907(3) 1.0035(2) 0.0183(12) Uani 1 1 d . . . C21' C 0.4972(3) 0.2091(3) 1.0391(2) 0.0212(12) Uani 1 1 d . . . C22' C 0.4208(3) 0.1766(3) 1.0425(2) 0.0195(12) Uani 1 1 d . . . C23' C 0.4095(3) 0.1245(3) 1.0094(2) 0.0178(12) Uani 1 1 d . . . C24' C 0.4724(3) 0.1072(3) 0.9737(2) 0.0182(12) Uani 1 1 d . . . C25' C 0.6454(3) -0.0344(3) 0.7807(2) 0.0174(12) Uani 1 1 d . . . C26' C 0.5783(3) -0.0741(3) 0.7728(3) 0.0224(13) Uani 1 1 d . . . C27' C 0.5802(4) -0.1161(4) 0.7323(3) 0.0285(14) Uani 1 1 d . . . C28' C 0.6510(4) -0.1195(4) 0.6980(3) 0.0305(15) Uani 1 1 d . . . C29' C 0.7185(3) -0.0818(4) 0.7056(3) 0.0246(13) Uani 1 1 d . . . C30' C 0.7164(3) -0.0405(3) 0.7468(3) 0.0218(13) Uani 1 1 d . . . C31' C 0.2768(3) 0.4427(3) 0.7593(2) 0.0155(11) Uani 1 1 d . . . C32' C 0.3103(3) 0.4779(3) 0.7008(3) 0.0214(13) Uani 1 1 d . . . C33' C 0.3247(3) 0.5595(4) 0.6769(3) 0.0275(14) Uani 1 1 d . . . C34' C 0.3063(3) 0.6113(4) 0.7111(3) 0.0287(15) Uani 1 1 d . . . C35' C 0.2721(4) 0.5775(4) 0.7694(3) 0.0293(15) Uani 1 1 d . . . C36' C 0.2587(3) 0.4937(3) 0.7935(3) 0.0210(12) Uani 1 1 d . . . C37' C 0.2783(3) 0.0881(3) 0.7540(2) 0.0179(12) Uani 1 1 d . . . C38' C 0.2595(3) 0.0394(3) 0.7207(3) 0.0216(13) Uani 1 1 d . . . C39' C 0.2766(4) -0.0446(4) 0.7415(3) 0.0261(14) Uani 1 1 d . . . C40' C 0.3139(3) -0.0828(3) 0.7953(3) 0.0265(14) Uani 1 1 d . . . C41' C 0.3324(3) -0.0340(4) 0.8296(3) 0.0249(14) Uani 1 1 d . . . C42' C 0.3149(3) 0.0491(3) 0.8089(3) 0.0199(12) Uani 1 1 d . . . C43' C 0.5122(3) 0.4091(3) 0.8789(3) 0.0184(12) Uani 1 1 d . . . H43A H 0.5076 0.3691 0.9208 0.022 Uiso 1 1 calc R . . H43B H 0.5664 0.4334 0.8737 0.022 Uiso 1 1 calc R . . C44' C 0.4464(3) 0.4777(3) 0.8731(3) 0.0191(12) Uani 1 1 d . . . H44A H 0.4508 0.5182 0.8314 0.023 Uiso 1 1 calc R . . H44B H 0.3919 0.4538 0.8786 0.023 Uiso 1 1 calc R . . C45' C 0.4527(4) 0.5221(4) 0.9190(3) 0.0293(14) Uani 1 1 d . . . H45A H 0.5072 0.5462 0.9133 0.035 Uiso 1 1 calc R . . H45B H 0.4486 0.4815 0.9607 0.035 Uiso 1 1 calc R . . C46' C 0.3870(4) 0.5902(4) 0.9135(3) 0.0370(17) Uani 1 1 d . . . H46A H 0.3922 0.6136 0.9460 0.056 Uiso 1 1 calc R . . H46B H 0.3329 0.5673 0.9173 0.056 Uiso 1 1 calc R . . H46C H 0.3938 0.6333 0.8736 0.056 Uiso 1 1 calc R . . C47' C 0.5093(3) 0.0998(3) 0.6182(2) 0.0193(12) Uani 1 1 d . . . H47A H 0.5026 0.1396 0.5766 0.023 Uiso 1 1 calc R . . H47B H 0.5643 0.0728 0.6187 0.023 Uiso 1 1 calc R . . C48' C 0.4466(3) 0.0347(3) 0.6293(3) 0.0212(13) Uani 1 1 d . . . H48A H 0.3911 0.0613 0.6263 0.025 Uiso 1 1 calc R . . H48B H 0.4511 -0.0047 0.6713 0.025 Uiso 1 1 calc R . . C49' C 0.4574(4) -0.0124(4) 0.5839(3) 0.0278(14) Uani 1 1 d . . . H49A H 0.4528 0.0272 0.5419 0.033 Uiso 1 1 calc R . . H49B H 0.5131 -0.0384 0.5868 0.033 Uiso 1 1 calc R . . C50' C 0.3962(4) -0.0779(4) 0.5940(3) 0.0386(17) Uani 1 1 d . . . H50A H 0.4067 -0.1055 0.5635 0.058 Uiso 1 1 calc R . . H50B H 0.3408 -0.0526 0.5899 0.058 Uiso 1 1 calc R . . H50C H 0.4011 -0.1182 0.6350 0.058 Uiso 1 1 calc R . . F1' F 0.7833(2) 0.5130(2) 0.72147(18) 0.0390(9) Uani 1 1 d . . . F2' F 0.7742(2) 0.6052(2) 0.79438(18) 0.0469(10) Uani 1 1 d . . . F3' F 0.4942(2) 0.6615(2) 0.75859(19) 0.0440(10) Uani 1 1 d . . . F4' F 0.5030(2) 0.5701(2) 0.68522(17) 0.0386(9) Uani 1 1 d . . . F5' F 0.44165(19) 0.44767(19) 0.56378(14) 0.0241(7) Uani 1 1 d . . . F6' F 0.31806(18) 0.41255(19) 0.50739(15) 0.0251(8) Uani 1 1 d . . . F7' F 0.4980(2) 0.2454(2) 0.42908(15) 0.0300(8) Uani 1 1 d . . . F8' F 0.62011(19) 0.2763(2) 0.48768(14) 0.0254(8) Uani 1 1 d . . . F9' F 0.6312(2) 0.2250(2) 1.00047(15) 0.0287(8) Uani 1 1 d . . . F10' F 0.5085(2) 0.2585(2) 1.07106(15) 0.0311(8) Uani 1 1 d . . . F11' F 0.33613(19) 0.09251(19) 1.01310(14) 0.0246(7) Uani 1 1 d . . . F12' F 0.4581(2) 0.05743(19) 0.94225(14) 0.0247(7) Uani 1 1 d . . . F13' F 0.5091(2) -0.0715(2) 0.80648(16) 0.0364(9) Uani 1 1 d . . . F14' F 0.5136(2) -0.1532(2) 0.72687(19) 0.0457(10) Uani 1 1 d . . . F15' F 0.7884(2) -0.0861(3) 0.67328(17) 0.0462(11) Uani 1 1 d . . . F16' F 0.7846(2) -0.0062(2) 0.75347(16) 0.0322(8) Uani 1 1 d . . . F17' F 0.3279(2) 0.4312(2) 0.66518(14) 0.0291(8) Uani 1 1 d . . . F18' F 0.3572(2) 0.5899(2) 0.61997(17) 0.0426(10) Uani 1 1 d . . . F19' F 0.2526(2) 0.6244(2) 0.80355(19) 0.0445(10) Uani 1 1 d . . . F20' F 0.2270(2) 0.4636(2) 0.85025(15) 0.0305(8) Uani 1 1 d . . . F21' F 0.2245(2) 0.0734(2) 0.66689(15) 0.0326(8) Uani 1 1 d . . . F22' F 0.2566(2) -0.0888(2) 0.70690(17) 0.0401(10) Uani 1 1 d . . . F23' F 0.3675(2) -0.0684(2) 0.88272(17) 0.0405(10) Uani 1 1 d . . . F24' F 0.3353(2) 0.0934(2) 0.84326(15) 0.0309(8) 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 0.0134(4) 0.0141(4) 0.0141(3) -0.0035(3) -0.0020(3) 0.0005(3) S1 0.0201(7) 0.0151(7) 0.0308(8) 0.0013(6) -0.0078(6) -0.0004(6) S2 0.0641(12) 0.0211(8) 0.0192(8) 0.0027(7) -0.0179(8) -0.0068(8) S3 0.0384(9) 0.0238(8) 0.0187(8) -0.0030(6) 0.0103(7) 0.0018(7) S4 0.0147(7) 0.0163(7) 0.0243(8) 0.0000(6) 0.0016(6) -0.0011(5) S5 0.0153(7) 0.0352(9) 0.0193(7) -0.0029(6) -0.0020(6) -0.0080(6) S6 0.0122(7) 0.0312(8) 0.0232(7) -0.0073(6) 0.0001(6) 0.0028(6) Cl1 0.0324(9) 0.0280(8) 0.0465(10) -0.0131(7) -0.0035(7) -0.0085(7) Cl2 0.0729(13) 0.0337(9) 0.0436(10) -0.0206(8) -0.0125(9) -0.0062(9) Cl3 0.140(2) 0.0517(13) 0.0534(13) -0.0373(11) 0.0313(14) -0.0285(14) Cl4 0.0247(8) 0.0220(7) 0.0344(8) -0.0085(6) -0.0029(6) 0.0056(6) Cl5 0.0341(9) 0.0607(11) 0.0203(8) -0.0043(8) -0.0005(7) -0.0104(8) Cl6 0.0414(11) 0.131(2) 0.0234(9) -0.0175(11) -0.0016(8) -0.0127(12) O1 0.035(2) 0.017(2) 0.023(2) -0.0079(18) -0.0071(18) 0.0018(18) O2 0.036(2) 0.020(2) 0.019(2) -0.0099(17) -0.0094(18) 0.0038(18) O3 0.027(2) 0.023(2) 0.021(2) -0.0120(18) 0.0019(17) -0.0010(17) O4 0.021(2) 0.0154(19) 0.018(2) -0.0052(16) 0.0030(16) -0.0044(16) O5 0.020(2) 0.027(2) 0.027(2) -0.0146(18) -0.0074(17) -0.0023(17) O6 0.019(2) 0.029(2) 0.028(2) -0.0171(19) 0.0063(17) -0.0062(17) F1 0.0270(19) 0.0262(18) 0.035(2) -0.0154(16) 0.0053(15) -0.0035(15) F2 0.0187(17) 0.0294(19) 0.043(2) -0.0121(17) 0.0046(15) 0.0001(14) N1 0.019(2) 0.019(2) 0.011(2) -0.0008(19) -0.0058(18) -0.0023(19) N2 0.023(3) 0.017(2) 0.022(3) -0.006(2) -0.004(2) 0.001(2) N3 0.016(2) 0.018(2) 0.014(2) -0.005(2) -0.0028(18) 0.0018(19) N4 0.011(2) 0.018(2) 0.016(2) -0.007(2) 0.0018(18) 0.0026(18) N5 0.018(3) 0.021(2) 0.023(3) -0.008(2) -0.005(2) -0.004(2) N6 0.014(2) 0.023(3) 0.022(3) -0.010(2) -0.0003(19) -0.0010(19) B1 0.029(4) 0.017(3) 0.020(3) -0.005(3) -0.009(3) 0.001(3) B2 0.018(3) 0.014(3) 0.018(3) -0.002(3) 0.002(2) 0.000(2) C1 0.017(3) 0.018(3) 0.020(3) -0.003(2) -0.003(2) -0.001(2) C2 0.023(3) 0.019(3) 0.013(3) 0.001(2) -0.006(2) 0.000(2) C3 0.011(3) 0.022(3) 0.019(3) -0.002(2) 0.001(2) 0.001(2) C4 0.010(3) 0.019(3) 0.019(3) -0.002(2) -0.003(2) 0.003(2) C5 0.011(3) 0.020(3) 0.017(3) 0.001(2) -0.002(2) -0.003(2) C6 0.011(3) 0.024(3) 0.018(3) -0.005(2) 0.004(2) 0.001(2) C7 0.018(3) 0.015(3) 0.018(3) 0.006(2) -0.002(2) -0.002(2) C8 0.021(3) 0.016(3) 0.018(3) 0.000(2) -0.002(2) 0.001(2) C9 0.017(3) 0.022(3) 0.026(3) -0.002(3) 0.001(2) 0.001(2) C10 0.027(3) 0.023(3) 0.030(3) -0.007(3) -0.003(3) -0.007(3) C11 0.034(4) 0.018(3) 0.037(4) -0.011(3) 0.005(3) -0.005(3) C12 0.018(3) 0.018(3) 0.036(3) -0.006(3) 0.009(3) 0.002(2) C13 0.044(4) 0.012(3) 0.011(3) 0.003(2) -0.014(3) 0.001(3) C14 0.023(3) 0.032(3) 0.015(3) 0.000(3) -0.006(2) 0.004(3) C15 0.032(4) 0.031(4) 0.019(3) -0.007(3) -0.003(3) 0.017(3) C16 0.037(4) 0.026(3) 0.026(3) -0.007(3) -0.008(3) 0.001(3) C17 0.027(3) 0.024(3) 0.024(3) -0.002(3) -0.003(3) 0.001(3) C18 0.031(3) 0.024(3) 0.011(3) -0.004(2) -0.005(2) 0.008(3) C19 0.022(3) 0.031(3) 0.013(3) -0.006(3) 0.004(2) 0.003(3) C20 0.025(3) 0.020(3) 0.019(3) 0.000(2) 0.007(2) -0.002(2) C21 0.038(4) 0.031(4) 0.015(3) 0.003(3) 0.014(3) 0.004(3) C22 0.067(5) 0.031(4) 0.026(4) -0.017(3) 0.018(3) -0.016(4) C23 0.045(4) 0.074(6) 0.023(4) -0.024(4) 0.007(3) -0.024(4) C24 0.022(3) 0.061(5) 0.023(3) -0.016(3) 0.003(3) -0.006(3) C25 0.016(3) 0.011(3) 0.022(3) 0.001(2) -0.001(2) -0.001(2) C26 0.018(3) 0.020(3) 0.024(3) 0.001(3) -0.004(2) -0.004(2) C27 0.026(3) 0.018(3) 0.025(3) -0.006(3) -0.005(2) 0.001(2) C28 0.019(3) 0.016(3) 0.026(3) -0.003(2) 0.001(2) -0.002(2) C29 0.016(3) 0.022(3) 0.021(3) -0.002(2) -0.003(2) 0.002(2) C30 0.020(3) 0.019(3) 0.023(3) -0.005(2) -0.004(2) -0.003(2) C31 0.019(3) 0.028(3) 0.019(3) -0.001(3) -0.003(2) -0.002(2) C32 0.018(3) 0.019(3) 0.022(3) -0.001(2) -0.004(2) -0.005(2) C33 0.021(3) 0.034(3) 0.027(3) -0.010(3) -0.010(3) -0.001(3) C34 0.020(3) 0.038(4) 0.020(3) 0.002(3) -0.003(2) -0.007(3) C35 0.025(3) 0.020(3) 0.028(3) 0.002(3) 0.002(3) -0.015(3) C36 0.020(3) 0.022(3) 0.024(3) -0.004(3) -0.005(2) 0.001(2) C37 0.010(3) 0.030(3) 0.019(3) -0.005(3) 0.002(2) 0.002(2) C38 0.013(3) 0.037(4) 0.030(3) -0.001(3) 0.002(2) -0.003(3) C39 0.022(3) 0.049(4) 0.026(4) 0.016(3) 0.000(3) 0.002(3) C40 0.023(3) 0.067(5) 0.022(3) -0.012(3) 0.004(3) -0.008(3) C41 0.025(3) 0.041(4) 0.028(3) -0.013(3) 0.008(3) -0.007(3) C42 0.018(3) 0.028(3) 0.029(3) -0.009(3) 0.007(2) -0.005(3) C43 0.055(5) 0.033(4) 0.028(3) -0.015(3) -0.016(3) 0.010(3) C44 0.044(4) 0.061(5) 0.050(5) -0.022(4) -0.009(4) 0.006(4) C45 0.143(10) 0.050(5) 0.074(7) -0.043(5) -0.047(7) 0.005(6) C46 0.111(9) 0.051(6) 0.080(7) -0.032(5) -0.012(6) -0.012(6) C47 0.021(3) 0.031(3) 0.030(3) -0.015(3) -0.003(3) -0.001(3) C48 0.043(4) 0.035(4) 0.035(4) -0.017(3) -0.001(3) 0.003(3) C49 0.027(4) 0.036(4) 0.081(6) -0.036(4) -0.003(4) 0.003(3) C50 0.068(4) 0.069(4) 0.096(5) -0.052(4) -0.005(4) 0.001(3) F3 0.048(2) 0.038(2) 0.071(3) -0.034(2) 0.017(2) -0.0067(19) F4 0.0216(18) 0.0257(19) 0.054(2) -0.0130(17) 0.0137(16) -0.0010(15) F5 0.026(2) 0.051(2) 0.037(2) -0.0028(19) -0.0010(17) -0.0039(18) F6 0.049(3) 0.053(3) 0.037(2) -0.021(2) 0.0058(18) 0.018(2) F7 0.029(2) 0.042(2) 0.032(2) -0.0037(17) -0.0007(16) -0.0064(17) F8 0.045(2) 0.033(2) 0.0244(19) -0.0102(16) 0.0023(16) 0.0133(17) F9 0.0239(19) 0.037(2) 0.0290(19) -0.0078(17) -0.0037(15) -0.0003(15) F10 0.065(3) 0.041(2) 0.045(2) -0.008(2) 0.008(2) 0.029(2) F11 0.068(3) 0.144(5) 0.059(3) -0.065(3) 0.002(3) -0.042(3) F12 0.021(2) 0.108(4) 0.050(3) -0.032(3) -0.0064(18) 0.006(2) F13 0.0230(19) 0.037(2) 0.038(2) -0.0148(17) -0.0142(16) -0.0009(15) F14 0.039(2) 0.029(2) 0.047(2) -0.0235(18) -0.0101(18) 0.0042(17) F15 0.0204(18) 0.037(2) 0.042(2) -0.0158(17) -0.0157(16) 0.0082(15) F16 0.0256(19) 0.0286(19) 0.037(2) -0.0183(16) -0.0102(15) 0.0055(15) F17 0.053(2) 0.027(2) 0.028(2) 0.0023(16) -0.0078(17) -0.0212(17) F18 0.054(3) 0.043(2) 0.030(2) -0.0129(18) -0.0101(18) -0.0112(19) F19 0.056(3) 0.035(2) 0.030(2) 0.0034(17) 0.0023(18) -0.0211(19) F20 0.046(2) 0.033(2) 0.034(2) -0.0084(17) 0.0008(18) -0.0117(18) F21 0.037(2) 0.0250(19) 0.042(2) -0.0016(17) 0.0095(17) 0.0049(16) F22 0.035(2) 0.062(3) 0.037(2) 0.024(2) -0.0075(18) 0.008(2) F23 0.049(3) 0.072(3) 0.048(2) -0.041(2) 0.009(2) -0.012(2) F24 0.035(2) 0.0247(19) 0.037(2) -0.0031(17) 0.0025(16) 0.0061(16) Co2 0.0330(4) 0.0167(4) 0.0213(4) -0.0100(3) -0.0095(4) 0.0052(4) Cl1' 0.0832(15) 0.0318(9) 0.0386(10) -0.0191(8) 0.0030(9) -0.0130(9) Cl2' 0.0230(7) 0.0242(7) 0.0218(7) -0.0048(6) -0.0055(6) -0.0059(6) Cl3' 0.0259(7) 0.0233(7) 0.0193(7) -0.0056(6) 0.0028(6) 0.0002(6) Cl4' 0.0663(13) 0.0473(11) 0.0528(11) -0.0358(10) -0.0239(10) 0.0243(10) Cl5' 0.0506(11) 0.0164(8) 0.0801(14) 0.0021(8) -0.0276(10) -0.0083(8) Cl6' 0.0344(9) 0.0163(8) 0.0702(12) -0.0045(8) 0.0099(9) 0.0009(7) S1' 0.0526(11) 0.0283(9) 0.0282(9) -0.0125(7) 0.0160(8) -0.0244(8) S2' 0.0190(7) 0.0249(8) 0.0139(7) -0.0011(6) -0.0017(5) -0.0096(6) S3' 0.0225(8) 0.0225(7) 0.0159(7) -0.0055(6) -0.0048(6) 0.0089(6) S4' 0.0437(10) 0.0199(8) 0.0179(7) -0.0068(6) -0.0080(7) 0.0171(7) S5' 0.0108(7) 0.0154(7) 0.0229(7) -0.0043(6) 0.0003(5) 0.0016(5) S6' 0.0102(6) 0.0157(7) 0.0287(8) -0.0058(6) -0.0039(6) -0.0016(5) O1' 0.023(2) 0.0128(19) 0.017(2) -0.0047(16) 0.0009(16) -0.0085(16) O2' 0.020(2) 0.0163(19) 0.0143(19) -0.0064(16) 0.0018(15) -0.0054(16) O3' 0.021(2) 0.0120(19) 0.018(2) -0.0053(16) -0.0045(16) 0.0020(15) O4' 0.028(2) 0.0137(19) 0.016(2) -0.0046(16) -0.0038(16) 0.0032(16) O5' 0.016(2) 0.020(2) 0.022(2) -0.0128(17) -0.0032(16) -0.0001(16) O6' 0.014(2) 0.022(2) 0.028(2) -0.0141(18) -0.0002(16) -0.0037(16) N1' 0.018(2) 0.016(2) 0.017(2) -0.005(2) -0.0018(19) -0.0060(19) N2' 0.017(2) 0.019(2) 0.013(2) -0.004(2) -0.0012(18) -0.0015(19) N3' 0.017(2) 0.016(2) 0.013(2) -0.0066(19) -0.0044(18) 0.0041(19) N4' 0.018(2) 0.015(2) 0.015(2) -0.0080(19) -0.0003(18) 0.0058(19) N5' 0.015(2) 0.016(2) 0.015(2) -0.0067(19) -0.0026(19) 0.0004(18) N6' 0.013(2) 0.018(2) 0.021(2) -0.012(2) -0.0001(19) -0.0027(19) B1' 0.018(3) 0.007(3) 0.017(3) -0.003(2) -0.003(2) -0.001(2) B2' 0.017(3) 0.011(3) 0.011(3) -0.003(2) -0.001(2) -0.004(2) C1' 0.014(3) 0.017(3) 0.015(3) -0.001(2) -0.002(2) 0.000(2) C2' 0.010(3) 0.015(3) 0.014(3) 0.003(2) -0.004(2) -0.004(2) C3' 0.012(3) 0.014(3) 0.012(3) -0.001(2) -0.002(2) 0.000(2) C4' 0.016(3) 0.015(3) 0.014(3) -0.003(2) 0.004(2) 0.000(2) C5' 0.015(3) 0.015(3) 0.014(3) -0.003(2) 0.001(2) 0.002(2) C6' 0.007(2) 0.018(3) 0.018(3) -0.003(2) -0.005(2) -0.004(2) C7' 0.028(3) 0.013(3) 0.014(3) 0.003(2) -0.003(2) -0.008(2) C8' 0.020(3) 0.023(3) 0.027(3) 0.004(3) 0.004(2) -0.006(2) C9' 0.036(4) 0.026(3) 0.030(3) -0.007(3) -0.012(3) -0.009(3) C10' 0.047(4) 0.020(3) 0.023(3) -0.006(3) 0.001(3) -0.013(3) C11' 0.024(3) 0.014(3) 0.033(3) -0.002(3) 0.004(3) -0.001(2) C12' 0.022(3) 0.018(3) 0.025(3) -0.001(3) -0.008(2) -0.004(2) C13' 0.017(3) 0.013(3) 0.013(3) 0.000(2) -0.003(2) -0.002(2) C14' 0.020(3) 0.014(3) 0.019(3) -0.003(2) 0.001(2) -0.003(2) C15' 0.010(3) 0.015(3) 0.022(3) -0.002(2) 0.001(2) 0.001(2) C16' 0.014(3) 0.016(3) 0.014(3) -0.003(2) -0.004(2) -0.001(2) C17' 0.024(3) 0.015(3) 0.014(3) -0.005(2) -0.001(2) 0.002(2) C18' 0.008(3) 0.023(3) 0.022(3) -0.001(2) -0.001(2) 0.003(2) C19' 0.019(3) 0.016(3) 0.013(3) -0.002(2) -0.003(2) 0.000(2) C20' 0.018(3) 0.018(3) 0.018(3) -0.005(2) -0.001(2) -0.006(2) C21' 0.025(3) 0.023(3) 0.015(3) -0.004(2) -0.001(2) -0.007(2) C22' 0.022(3) 0.016(3) 0.016(3) -0.001(2) 0.001(2) 0.005(2) C23' 0.019(3) 0.013(3) 0.018(3) 0.001(2) -0.004(2) -0.004(2) C24' 0.030(3) 0.013(3) 0.012(3) -0.004(2) -0.006(2) 0.002(2) C25' 0.020(3) 0.010(3) 0.018(3) 0.000(2) -0.003(2) 0.008(2) C26' 0.022(3) 0.012(3) 0.025(3) 0.003(2) -0.001(2) 0.007(2) C27' 0.028(3) 0.018(3) 0.040(4) -0.010(3) -0.013(3) 0.002(3) C28' 0.045(4) 0.022(3) 0.029(3) -0.014(3) -0.012(3) 0.008(3) C29' 0.021(3) 0.028(3) 0.026(3) -0.011(3) -0.003(2) 0.011(3) C30' 0.023(3) 0.017(3) 0.021(3) 0.000(2) -0.005(2) 0.004(2) C31' 0.012(3) 0.011(3) 0.022(3) -0.002(2) -0.007(2) 0.004(2) C32' 0.016(3) 0.020(3) 0.027(3) -0.007(3) -0.005(2) 0.002(2) C33' 0.017(3) 0.025(3) 0.031(4) 0.003(3) -0.007(3) 0.001(2) C34' 0.016(3) 0.017(3) 0.052(4) -0.006(3) -0.013(3) -0.002(2) C35' 0.022(3) 0.020(3) 0.049(4) -0.015(3) -0.017(3) 0.009(3) C36' 0.013(3) 0.024(3) 0.027(3) -0.010(3) -0.004(2) 0.002(2) C37' 0.013(3) 0.018(3) 0.024(3) -0.007(2) -0.001(2) -0.001(2) C38' 0.017(3) 0.024(3) 0.022(3) -0.004(3) 0.003(2) -0.008(2) C39' 0.024(3) 0.025(3) 0.033(4) -0.015(3) 0.009(3) -0.009(3) C40' 0.018(3) 0.016(3) 0.038(4) -0.002(3) 0.011(3) -0.002(2) C41' 0.012(3) 0.032(3) 0.025(3) -0.001(3) -0.002(2) -0.001(2) C42' 0.015(3) 0.019(3) 0.026(3) -0.008(3) 0.003(2) -0.002(2) C43' 0.011(3) 0.018(3) 0.024(3) -0.004(2) -0.003(2) 0.000(2) C44' 0.016(3) 0.018(3) 0.024(3) -0.008(2) -0.003(2) -0.002(2) C45' 0.028(3) 0.026(3) 0.042(4) -0.023(3) -0.001(3) 0.000(3) C46' 0.033(4) 0.034(4) 0.055(5) -0.031(4) 0.008(3) 0.001(3) C47' 0.024(3) 0.017(3) 0.015(3) -0.004(2) 0.001(2) 0.000(2) C48' 0.024(3) 0.017(3) 0.025(3) -0.010(3) -0.003(2) -0.003(2) C49' 0.028(3) 0.022(3) 0.038(4) -0.016(3) -0.001(3) 0.003(3) C50' 0.035(4) 0.035(4) 0.057(5) -0.028(4) -0.011(3) 0.000(3) F1' 0.025(2) 0.036(2) 0.051(2) -0.0088(19) 0.0031(17) -0.0032(16) F2' 0.047(2) 0.048(2) 0.046(2) -0.010(2) -0.0178(19) -0.020(2) F3' 0.038(2) 0.029(2) 0.060(3) -0.0108(19) 0.0073(19) 0.0058(17) F4' 0.028(2) 0.037(2) 0.046(2) -0.0060(18) -0.0134(17) -0.0046(17) F5' 0.0291(19) 0.0214(17) 0.0265(18) -0.0147(15) 0.0032(14) -0.0019(14) F6' 0.0166(17) 0.0256(18) 0.0334(19) -0.0109(15) 0.0003(14) 0.0026(14) F7' 0.036(2) 0.0311(19) 0.031(2) -0.0223(17) -0.0052(16) 0.0073(16) F8' 0.0192(17) 0.0318(19) 0.0255(18) -0.0111(15) -0.0030(14) 0.0080(14) F9' 0.0253(19) 0.036(2) 0.0300(19) -0.0162(16) 0.0048(15) -0.0133(15) F10' 0.038(2) 0.0309(19) 0.033(2) -0.0209(17) 0.0071(16) -0.0135(16) F11' 0.0209(18) 0.0252(18) 0.0274(18) -0.0067(15) -0.0058(14) -0.0070(14) F12' 0.0320(19) 0.0202(17) 0.0258(18) -0.0116(15) -0.0071(15) -0.0003(14) F13' 0.0181(18) 0.043(2) 0.040(2) -0.0049(18) 0.0093(16) 0.0010(16) F14' 0.042(2) 0.030(2) 0.068(3) -0.016(2) -0.021(2) -0.0053(18) F15' 0.043(2) 0.063(3) 0.033(2) -0.023(2) 0.0069(18) 0.020(2) F16' 0.0241(19) 0.037(2) 0.033(2) -0.0085(17) 0.0002(15) -0.0051(16) F17' 0.033(2) 0.0268(19) 0.0234(18) -0.0046(15) 0.0064(15) 0.0048(15) F18' 0.034(2) 0.033(2) 0.042(2) 0.0115(18) 0.0047(18) -0.0079(17) F19' 0.057(3) 0.024(2) 0.063(3) -0.027(2) -0.022(2) 0.0096(18) F20' 0.031(2) 0.0312(19) 0.032(2) -0.0159(16) 0.0013(16) 0.0058(16) F21' 0.042(2) 0.032(2) 0.0249(19) -0.0078(16) -0.0106(16) -0.0105(17) F22' 0.049(2) 0.026(2) 0.053(2) -0.0234(19) 0.0064(19) -0.0141(17) F23' 0.036(2) 0.036(2) 0.037(2) 0.0039(18) -0.0090(18) 0.0088(18) F24' 0.038(2) 0.031(2) 0.0261(19) -0.0116(16) -0.0094(16) 0.0013(16) _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 N1 1.885(4) . ? Co1 N4 1.894(4) . ? Co1 N2 1.914(5) . ? Co1 N3 1.929(4) . ? Co1 N5 2.105(4) . ? Co1 N6 2.124(4) . ? S1 C7 1.755(6) . ? S1 C1 1.755(5) . ? S2 C2 1.759(5) . ? S2 C13 1.773(6) . ? S3 C3 1.758(5) . ? S3 C19 1.771(6) . ? S4 C4 1.755(6) . ? S4 C25 1.764(5) . ? S5 C5 1.762(5) . ? S5 C31 1.770(6) . ? S6 C37 1.762(6) . ? S6 C6 1.767(5) . ? Cl1 C10 1.717(6) . ? Cl2 C16 1.703(6) . ? Cl3 C22 1.711(6) . ? Cl4 C28 1.715(6) . ? Cl5 C34 1.703(6) . ? Cl6 C40 1.714(6) . ? O1 N1 1.355(6) . ? O1 B1 1.518(7) . ? O2 N2 1.356(6) . ? O2 B2 1.482(7) . ? O3 N3 1.366(6) . ? O3 B1 1.500(8) . ? O4 N4 1.355(5) . ? O4 B2 1.524(7) . ? O5 N5 1.351(6) . ? O5 B1 1.496(8) . ? O6 N6 1.353(6) . ? O6 B2 1.493(7) . ? F1 C8 1.341(6) . ? F2 C9 1.339(6) . ? N1 C1 1.295(7) . ? N2 C2 1.288(7) . ? N3 C3 1.295(7) . ? N4 C4 1.302(7) . ? N5 C5 1.294(7) . ? N6 C6 1.285(7) . ? B1 C43 1.576(9) . ? B2 C47 1.567(8) . ? C1 C2 1.453(8) . ? C3 C4 1.443(8) . ? C5 C6 1.455(8) . ? C7 C12 1.391(8) . ? C7 C8 1.392(8) . ? C8 C9 1.375(8) . ? C9 C10 1.372(8) . ? C10 C11 1.377(9) . ? C11 F3 1.332(7) . ? C11 C12 1.374(8) . ? C12 F4 1.345(6) . ? C13 C14 1.369(8) . ? C13 C18 1.384(8) . ? C14 F5 1.350(7) . ? C14 C15 1.361(9) . ? C15 F6 1.341(7) . ? C15 C16 1.392(9) . ? C16 C17 1.386(9) . ? C17 F7 1.324(7) . ? C17 C18 1.366(8) . ? C18 F8 1.339(6) . ? C19 C20 1.371(8) . ? C19 C24 1.377(8) . ? C20 F9 1.342(7) . ? C20 C21 1.382(9) . ? C21 F10 1.334(7) . ? C21 C22 1.361(10) . ? C22 C23 1.373(10) . ? C23 F11 1.353(8) . ? C23 C24 1.367(10) . ? C24 F12 1.335(7) . ? C25 C30 1.383(7) . ? C25 C26 1.387(8) . ? C26 F13 1.344(6) . ? C26 C27 1.362(8) . ? C27 F14 1.334(6) . ? C27 C28 1.395(8) . ? C28 C29 1.376(8) . ? C29 F15 1.332(6) . ? C29 C30 1.374(8) . ? C30 F16 1.343(6) . ? C31 C32 1.372(8) . ? C31 C36 1.401(8) . ? C32 F17 1.331(6) . ? C32 C33 1.375(8) . ? C33 F18 1.343(7) . ? C33 C34 1.374(8) . ? C34 C35 1.379(9) . ? C35 F19 1.338(6) . ? C35 C36 1.359(8) . ? C36 F20 1.355(7) . ? C37 C42 1.367(8) . ? C37 C38 1.387(8) . ? C38 F21 1.348(7) . ? C38 C39 1.363(9) . ? C39 F22 1.331(7) . ? C39 C40 1.385(10) . ? C40 C41 1.372(9) . ? C41 F23 1.331(7) . ? C41 C42 1.367(8) . ? C42 F24 1.349(7) . ? C43 C44 1.468(9) . ? C43 H43C 0.9900 . ? C43 H43D 0.9900 . ? C44 C45 1.561(10) . ? C44 H44C 0.9701 . ? C44 H44D 0.9700 . ? C45 C46 1.445(13) . ? C45 H45C 0.9699 . ? C45 H45D 0.9699 . ? C46 H46D 0.9800 . ? C46 H46E 0.9800 . ? C46 H46F 0.9800 . ? C47 C48 1.511(8) . ? C47 H47C 0.9900 . ? C47 H47D 0.9900 . ? C48 C49 1.538(9) . ? C48 H48C 0.9900 . ? C48 H48D 0.9900 . ? C49 C50 1.513(10) . ? C49 H49C 0.9900 . ? C49 H49D 0.9900 . ? C50 H50D 0.9800 . ? C50 H50E 0.9800 . ? C50 H50F 0.9800 . ? Co2 N3' 1.908(4) . ? Co2 N4' 1.954(4) . ? Co2 N2' 1.977(4) . ? Co2 N5' 2.004(4) . ? Co2 N6' 2.007(4) . ? Co2 N1' 2.016(4) . ? Cl1' C10' 1.703(6) . ? Cl2' C16' 1.713(5) . ? Cl3' C22' 1.714(6) . ? Cl4' C28' 1.719(6) . ? Cl5' C34' 1.706(6) . ? Cl6' C40' 1.694(6) . ? S1' C7' 1.760(6) . ? S1' C1' 1.762(5) . ? S2' C2' 1.767(5) . ? S2' C13' 1.771(5) . ? S3' C19' 1.760(5) . ? S3' C3' 1.771(5) . ? S4' C4' 1.757(5) . ? S4' C25' 1.759(6) . ? S5' C5' 1.756(5) . ? S5' C31' 1.764(5) . ? S6' C6' 1.756(5) . ? S6' C37' 1.765(5) . ? O1' N1' 1.377(6) . ? O1' B1' 1.501(7) . ? O2' N2' 1.355(6) . ? O2' B2' 1.509(7) . ? O3' N3' 1.343(5) . ? O3' B1' 1.524(6) . ? O4' N4' 1.355(5) . ? O4' B2' 1.504(7) . ? O5' N5' 1.361(6) . ? O5' B1' 1.490(7) . ? O6' N6' 1.352(6) . ? O6' B2' 1.511(7) . ? N1' C1' 1.285(7) . ? N2' C2' 1.301(7) . ? N3' C3' 1.293(6) . ? N4' C4' 1.288(7) . ? N5' C5' 1.301(7) . ? N6' C6' 1.298(6) . ? B1' C43' 1.573(8) . ? B2' C47' 1.584(8) . ? C1' C2' 1.455(8) . ? C3' C4' 1.443(7) . ? C5' C6' 1.465(7) . ? C7' C12' 1.377(8) . ? C7' C8' 1.383(8) . ? C8' F1' 1.338(7) . ? C8' C9' 1.393(9) . ? C9' F2' 1.349(7) . ? C9' C10' 1.362(9) . ? C10' C11' 1.388(9) . ? C11' F3' 1.334(7) . ? C11' C12' 1.359(8) . ? C12' F4' 1.347(6) . ? C13' C18' 1.362(8) . ? C13' C14' 1.398(7) . ? C14' F5' 1.348(6) . ? C14' C15' 1.363(8) . ? C15' F6' 1.339(6) . ? C15' C16' 1.380(8) . ? C16' C17' 1.378(7) . ? C17' F7' 1.352(6) . ? C17' C18' 1.367(8) . ? C18' F8' 1.343(6) . ? C19' C24' 1.388(8) . ? C19' C20' 1.388(8) . ? C20' F9' 1.342(6) . ? C20' C21' 1.361(8) . ? C21' F10' 1.332(6) . ? C21' C22' 1.389(8) . ? C22' C23' 1.393(8) . ? C23' F11' 1.340(6) . ? C23' C24' 1.366(8) . ? C24' F12' 1.339(6) . ? C25' C30' 1.384(8) . ? C25' C26' 1.384(8) . ? C26' F13' 1.347(6) . ? C26' C27' 1.365(8) . ? C27' F14' 1.332(7) . ? C27' C28' 1.378(9) . ? C28' C29' 1.368(9) . ? C29' F15' 1.344(7) . ? C29' C30' 1.370(8) . ? C30' F16' 1.338(7) . ? C31' C36' 1.382(8) . ? C31' C32' 1.384(8) . ? C32' F17' 1.346(7) . ? C32' C33' 1.359(8) . ? C33' F18' 1.340(7) . ? C33' C34' 1.393(9) . ? C34' C35' 1.382(9) . ? C35' F19' 1.327(7) . ? C35' C36' 1.392(8) . ? C36' F20' 1.331(6) . ? C37' C38' 1.378(8) . ? C37' C42' 1.385(8) . ? C38' F21' 1.340(6) . ? C38' C39' 1.384(8) . ? C39' F22' 1.346(7) . ? C39' C40' 1.367(9) . ? C40' C41' 1.395(9) . ? C41' F23' 1.330(6) . ? C41' C42' 1.371(8) . ? C42' F24' 1.345(7) . ? C43' C44' 1.532(7) . ? C43' H43A 0.9900 . ? C43' H43B 0.9900 . ? C44' C45' 1.519(8) . ? C44' H44A 0.9900 . ? C44' H44B 0.9900 . ? C45' C46' 1.526(8) . ? C45' H45A 0.9900 . ? C45' H45B 0.9900 . ? C46' H46A 0.9800 . ? C46' H46B 0.9800 . ? C46' H46C 0.9800 . ? C47' C48' 1.514(8) . ? C47' H47A 0.9900 . ? C47' H47B 0.9900 . ? C48' C49' 1.533(8) . ? C48' H48A 0.9900 . ? C48' H48B 0.9900 . ? C49' C50' 1.506(8) . ? C49' H49A 0.9900 . ? C49' H49B 0.9900 . ? C50' H50A 0.9800 . ? C50' H50B 0.9800 . ? C50' H50C 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 N1 Co1 N4 148.88(18) . . ? N1 Co1 N2 79.78(18) . . ? N4 Co1 N2 90.04(19) . . ? N1 Co1 N3 89.43(18) . . ? N4 Co1 N3 79.69(18) . . ? N2 Co1 N3 140.14(19) . . ? N1 Co1 N5 82.18(18) . . ? N4 Co1 N5 124.44(18) . . ? N2 Co1 N5 132.65(19) . . ? N3 Co1 N5 82.53(18) . . ? N1 Co1 N6 125.15(19) . . ? N4 Co1 N6 81.94(18) . . ? N2 Co1 N6 83.02(18) . . ? N3 Co1 N6 132.31(18) . . ? N5 Co1 N6 72.56(17) . . ? C7 S1 C1 101.3(3) . . ? C2 S2 C13 104.3(3) . . ? C3 S3 C19 105.0(3) . . ? C4 S4 C25 100.4(2) . . ? C5 S5 C31 98.6(3) . . ? C37 S6 C6 99.8(3) . . ? N1 O1 B1 115.7(4) . . ? N2 O2 B2 116.4(4) . . ? N3 O3 B1 115.1(4) . . ? N4 O4 B2 115.9(4) . . ? N5 O5 B1 112.2(4) . . ? N6 O6 B2 111.6(4) . . ? C1 N1 O1 117.2(4) . . ? C1 N1 Co1 118.1(4) . . ? O1 N1 Co1 124.5(3) . . ? C2 N2 O2 119.1(4) . . ? C2 N2 Co1 117.2(4) . . ? O2 N2 Co1 123.2(3) . . ? C3 N3 O3 119.2(4) . . ? C3 N3 Co1 116.9(4) . . ? O3 N3 Co1 123.7(3) . . ? C4 N4 O4 118.5(4) . . ? C4 N4 Co1 117.7(4) . . ? O4 N4 Co1 123.6(3) . . ? C5 N5 O5 117.0(4) . . ? C5 N5 Co1 119.9(4) . . ? O5 N5 Co1 123.1(3) . . ? C6 N6 O6 117.7(4) . . ? C6 N6 Co1 119.5(4) . . ? O6 N6 Co1 122.8(3) . . ? O5 B1 O3 109.8(4) . . ? O5 B1 O1 110.2(5) . . ? O3 B1 O1 108.4(5) . . ? O5 B1 C43 107.2(5) . . ? O3 B1 C43 112.2(5) . . ? O1 B1 C43 109.1(5) . . ? O2 B2 O6 110.8(4) . . ? O2 B2 O4 109.4(4) . . ? O6 B2 O4 108.7(4) . . ? O2 B2 C47 108.0(5) . . ? O6 B2 C47 109.2(5) . . ? O4 B2 C47 110.7(5) . . ? N1 C1 C2 112.2(5) . . ? N1 C1 S1 127.6(4) . . ? C2 C1 S1 120.2(4) . . ? N2 C2 C1 112.5(5) . . ? N2 C2 S2 129.1(4) . . ? C1 C2 S2 118.2(4) . . ? N3 C3 C4 112.7(5) . . ? N3 C3 S3 130.9(4) . . ? C4 C3 S3 116.4(4) . . ? N4 C4 C3 112.9(5) . . ? N4 C4 S4 125.5(4) . . ? C3 C4 S4 121.6(4) . . ? N5 C5 C6 113.9(5) . . ? N5 C5 S5 125.7(4) . . ? C6 C5 S5 120.4(4) . . ? N6 C6 C5 114.0(5) . . ? N6 C6 S6 127.5(5) . . ? C5 C6 S6 118.5(4) . . ? C12 C7 C8 116.6(5) . . ? C12 C7 S1 119.6(4) . . ? C8 C7 S1 123.7(4) . . ? F1 C8 C9 119.2(5) . . ? F1 C8 C7 119.4(5) . . ? C9 C8 C7 121.3(5) . . ? F2 C9 C10 120.3(5) . . ? F2 C9 C8 118.5(5) . . ? C10 C9 C8 121.2(5) . . ? C9 C10 C11 118.3(5) . . ? C9 C10 Cl1 120.8(5) . . ? C11 C10 Cl1 120.9(5) . . ? F3 C11 C12 119.1(5) . . ? F3 C11 C10 120.0(5) . . ? C12 C11 C10 120.8(5) . . ? F4 C12 C11 118.5(5) . . ? F4 C12 C7 119.8(5) . . ? C11 C12 C7 121.7(5) . . ? C14 C13 C18 117.7(5) . . ? C14 C13 S2 120.4(5) . . ? C18 C13 S2 121.8(5) . . ? F5 C14 C15 118.0(5) . . ? F5 C14 C13 120.7(6) . . ? C15 C14 C13 121.3(6) . . ? F6 C15 C14 119.5(6) . . ? F6 C15 C16 119.5(6) . . ? C14 C15 C16 120.9(6) . . ? C17 C16 C15 118.2(6) . . ? C17 C16 Cl2 120.8(5) . . ? C15 C16 Cl2 121.0(5) . . ? F7 C17 C18 120.2(6) . . ? F7 C17 C16 120.1(6) . . ? C18 C17 C16 119.8(6) . . ? F8 C18 C17 118.8(5) . . ? F8 C18 C13 119.2(5) . . ? C17 C18 C13 122.0(5) . . ? C20 C19 C24 118.0(6) . . ? C20 C19 S3 121.2(5) . . ? C24 C19 S3 120.7(5) . . ? F9 C20 C19 120.8(5) . . ? F9 C20 C21 118.3(5) . . ? C19 C20 C21 120.8(6) . . ? F10 C21 C22 120.8(6) . . ? F10 C21 C20 118.4(6) . . ? C22 C21 C20 120.8(6) . . ? C21 C22 C23 118.3(6) . . ? C21 C22 Cl3 121.1(6) . . ? C23 C22 Cl3 120.6(6) . . ? F11 C23 C24 117.6(7) . . ? F11 C23 C22 121.2(7) . . ? C24 C23 C22 121.2(6) . . ? F12 C24 C23 119.2(6) . . ? F12 C24 C19 119.9(6) . . ? C23 C24 C19 120.8(6) . . ? C30 C25 C26 117.0(5) . . ? C30 C25 S4 122.5(4) . . ? C26 C25 S4 120.3(4) . . ? F13 C26 C27 117.6(5) . . ? F13 C26 C25 120.1(5) . . ? C27 C26 C25 122.3(5) . . ? F14 C27 C26 120.0(5) . . ? F14 C27 C28 120.2(5) . . ? C26 C27 C28 119.8(5) . . ? C29 C28 C27 118.9(5) . . ? C29 C28 Cl4 121.6(4) . . ? C27 C28 Cl4 119.5(4) . . ? F15 C29 C30 120.0(5) . . ? F15 C29 C28 119.8(5) . . ? C30 C29 C28 120.3(5) . . ? F16 C30 C29 118.4(5) . . ? F16 C30 C25 119.8(5) . . ? C29 C30 C25 121.8(5) . . ? C32 C31 C36 117.3(5) . . ? C32 C31 S5 120.5(4) . . ? C36 C31 S5 122.1(5) . . ? F17 C32 C31 120.1(5) . . ? F17 C32 C33 119.0(5) . . ? C31 C32 C33 120.9(5) . . ? F18 C33 C34 119.9(5) . . ? F18 C33 C32 118.7(5) . . ? C34 C33 C32 121.4(6) . . ? C33 C34 C35 118.2(5) . . ? C33 C34 Cl5 121.5(5) . . ? C35 C34 Cl5 120.3(5) . . ? F19 C35 C36 118.8(5) . . ? F19 C35 C34 120.5(5) . . ? C36 C35 C34 120.7(5) . . ? F20 C36 C35 119.6(5) . . ? F20 C36 C31 118.9(5) . . ? C35 C36 C31 121.5(5) . . ? C42 C37 C38 116.7(5) . . ? C42 C37 S6 120.8(4) . . ? C38 C37 S6 122.5(5) . . ? F21 C38 C39 118.2(6) . . ? F21 C38 C37 120.1(5) . . ? C39 C38 C37 121.7(6) . . ? F22 C39 C38 119.8(7) . . ? F22 C39 C40 120.1(6) . . ? C38 C39 C40 120.1(6) . . ? C41 C40 C39 118.9(6) . . ? C41 C40 Cl6 120.4(6) . . ? C39 C40 Cl6 120.6(6) . . ? F23 C41 C42 119.9(6) . . ? F23 C41 C40 120.4(6) . . ? C42 C41 C40 119.7(6) . . ? F24 C42 C41 117.7(5) . . ? F24 C42 C37 119.5(5) . . ? C41 C42 C37 122.8(6) . . ? C44 C43 B1 119.0(6) . . ? C44 C43 H43C 107.6 . . ? B1 C43 H43C 107.6 . . ? C44 C43 H43D 107.6 . . ? B1 C43 H43D 107.6 . . ? H43C C43 H43D 107.0 . . ? C43 C44 C45 113.7(7) . . ? C43 C44 H44C 107.6 . . ? C45 C44 H44C 111.5 . . ? C43 C44 H44D 108.5 . . ? C45 C44 H44D 108.1 . . ? H44C C44 H44D 107.2 . . ? C46 C45 C44 111.1(8) . . ? C46 C45 H45C 106.7 . . ? C44 C45 H45C 108.6 . . ? C46 C45 H45D 110.1 . . ? C44 C45 H45D 112.4 . . ? H45C C45 H45D 107.6 . . ? C45 C46 H46D 109.5 . . ? C45 C46 H46E 109.5 . . ? H46D C46 H46E 109.5 . . ? C45 C46 H46F 109.5 . . ? H46D C46 H46F 109.5 . . ? H46E C46 H46F 109.5 . . ? C48 C47 B2 116.3(5) . . ? C48 C47 H47C 108.2 . . ? B2 C47 H47C 108.2 . . ? C48 C47 H47D 108.2 . . ? B2 C47 H47D 108.2 . . ? H47C C47 H47D 107.4 . . ? C47 C48 C49 113.7(5) . . ? C47 C48 H48C 108.8 . . ? C49 C48 H48C 108.8 . . ? C47 C48 H48D 108.8 . . ? C49 C48 H48D 108.8 . . ? H48C C48 H48D 107.7 . . ? C50 C49 C48 113.7(6) . . ? C50 C49 H49C 108.8 . . ? C48 C49 H49C 108.8 . . ? C50 C49 H49D 108.8 . . ? C48 C49 H49D 108.8 . . ? H49C C49 H49D 107.7 . . ? C49 C50 H50D 109.5 . . ? C49 C50 H50E 109.5 . . ? H50D C50 H50E 109.5 . . ? C49 C50 H50F 109.5 . . ? H50D C50 H50F 109.5 . . ? H50E C50 H50F 109.5 . . ? N3' Co2 N4' 79.35(18) . . ? N3' Co2 N2' 136.37(18) . . ? N4' Co2 N2' 86.18(18) . . ? N3' Co2 N5' 85.20(18) . . ? N4' Co2 N5' 134.86(18) . . ? N2' Co2 N5' 130.90(18) . . ? N3' Co2 N6' 135.24(19) . . ? N4' Co2 N6' 84.94(18) . . ? N2' Co2 N6' 83.15(18) . . ? N5' Co2 N6' 76.86(16) . . ? N3' Co2 N1' 86.63(18) . . ? N4' Co2 N1' 137.10(18) . . ? N2' Co2 N1' 76.55(18) . . ? N5' Co2 N1' 83.09(18) . . ? N6' Co2 N1' 130.22(18) . . ? C7' S1' C1' 106.6(3) . . ? C2' S2' C13' 100.7(2) . . ? C19' S3' C3' 99.7(2) . . ? C4' S4' C25' 106.7(2) . . ? C5' S5' C31' 100.2(3) . . ? C6' S6' C37' 99.6(2) . . ? N1' O1' B1' 112.9(4) . . ? N2' O2' B2' 115.2(4) . . ? N3' O3' B1' 115.9(4) . . ? N4' O4' B2' 115.1(4) . . ? N5' O5' B1' 113.9(4) . . ? N6' O6' B2' 113.6(4) . . ? C1' N1' O1' 118.6(4) . . ? C1' N1' Co2 118.1(4) . . ? O1' N1' Co2 122.8(3) . . ? C2' N2' O2' 117.8(4) . . ? C2' N2' Co2 118.7(4) . . ? O2' N2' Co2 123.3(3) . . ? C3' N3' O3' 118.5(4) . . ? C3' N3' Co2 117.3(4) . . ? O3' N3' Co2 124.1(3) . . ? C4' N4' O4' 119.5(4) . . ? C4' N4' Co2 116.5(4) . . ? O4' N4' Co2 123.7(3) . . ? C5' N5' O5' 118.0(4) . . ? C5' N5' Co2 118.4(4) . . ? O5' N5' Co2 123.2(3) . . ? C6' N6' O6' 117.8(4) . . ? C6' N6' Co2 117.7(4) . . ? O6' N6' Co2 123.8(3) . . ? O5' B1' O1' 110.4(4) . . ? O5' B1' O3' 110.5(4) . . ? O1' B1' O3' 107.9(4) . . ? O5' B1' C43' 111.0(4) . . ? O1' B1' C43' 110.1(4) . . ? O3' B1' C43' 106.8(4) . . ? O4' B2' O2' 109.1(4) . . ? O4' B2' O6' 109.3(4) . . ? O2' B2' O6' 109.4(4) . . ? O4' B2' C47' 110.6(4) . . ? O2' B2' C47' 107.1(4) . . ? O6' B2' C47' 111.2(4) . . ? N1' C1' C2' 112.9(5) . . ? N1' C1' S1' 132.2(4) . . ? C2' C1' S1' 114.8(4) . . ? N2' C2' C1' 113.2(5) . . ? N2' C2' S2' 124.9(4) . . ? C1' C2' S2' 121.9(4) . . ? N3' C3' C4' 113.8(4) . . ? N3' C3' S3' 124.3(4) . . ? C4' C3' S3' 121.8(4) . . ? N4' C4' C3' 112.8(5) . . ? N4' C4' S4' 131.7(4) . . ? C3' C4' S4' 115.6(4) . . ? N5' C5' C6' 112.6(5) . . ? N5' C5' S5' 127.2(4) . . ? C6' C5' S5' 120.2(4) . . ? N6' C6' C5' 113.5(5) . . ? N6' C6' S6' 126.6(4) . . ? C5' C6' S6' 119.7(4) . . ? C12' C7' C8' 117.9(5) . . ? C12' C7' S1' 122.6(4) . . ? C8' C7' S1' 119.0(5) . . ? F1' C8' C7' 121.5(6) . . ? F1' C8' C9' 118.6(5) . . ? C7' C8' C9' 119.9(6) . . ? F2' C9' C10' 119.9(6) . . ? F2' C9' C8' 118.6(6) . . ? C10' C9' C8' 121.4(6) . . ? C9' C10' C11' 118.3(6) . . ? C9' C10' Cl1' 121.2(5) . . ? C11' C10' Cl1' 120.4(5) . . ? F3' C11' C12' 119.7(5) . . ? F3' C11' C10' 120.0(6) . . ? C12' C11' C10' 120.4(6) . . ? F4' C12' C11' 119.3(5) . . ? F4' C12' C7' 118.6(5) . . ? C11' C12' C7' 122.1(5) . . ? C18' C13' C14' 117.9(5) . . ? C18' C13' S2' 120.7(4) . . ? C14' C13' S2' 121.3(4) . . ? F5' C14' C15' 119.3(5) . . ? F5' C14' C13' 119.7(5) . . ? C15' C14' C13' 121.0(5) . . ? F6' C15' C14' 119.6(5) . . ? F6' C15' C16' 120.2(5) . . ? C14' C15' C16' 120.2(5) . . ? C17' C16' C15' 118.9(5) . . ? C17' C16' Cl2' 120.5(4) . . ? C15' C16' Cl2' 120.6(4) . . ? F7' C17' C18' 119.9(5) . . ? F7' C17' C16' 119.5(5) . . ? C18' C17' C16' 120.5(5) . . ? F8' C18' C13' 120.9(5) . . ? F8' C18' C17' 117.6(5) . . ? C13' C18' C17' 121.4(5) . . ? C24' C19' C20' 117.2(5) . . ? C24' C19' S3' 122.2(4) . . ? C20' C19' S3' 120.5(4) . . ? F9' C20' C21' 118.2(5) . . ? F9' C20' C19' 119.8(5) . . ? C21' C20' C19' 122.0(5) . . ? F10' C21' C20' 120.9(5) . . ? F10' C21' C22' 118.9(5) . . ? C20' C21' C22' 120.2(5) . . ? C21' C22' C23' 118.7(5) . . ? C21' C22' Cl3' 120.8(4) . . ? C23' C22' Cl3' 120.5(4) . . ? F11' C23' C24' 121.1(5) . . ? F11' C23' C22' 118.7(5) . . ? C24' C23' C22' 120.1(5) . . ? F12' C24' C23' 117.8(5) . . ? F12' C24' C19' 120.4(5) . . ? C23' C24' C19' 121.7(5) . . ? C30' C25' C26' 117.2(5) . . ? C30' C25' S4' 120.6(4) . . ? C26' C25' S4' 121.6(4) . . ? F13' C26' C27' 119.1(5) . . ? F13' C26' C25' 118.7(5) . . ? C27' C26' C25' 122.2(5) . . ? F14' C27' C26' 119.4(6) . . ? F14' C27' C28' 121.2(6) . . ? C26' C27' C28' 119.5(6) . . ? C29' C28' C27' 119.4(6) . . ? C29' C28' Cl4' 121.5(5) . . ? C27' C28' Cl4' 119.1(5) . . ? F15' C29' C28' 120.0(5) . . ? F15' C29' C30' 119.3(5) . . ? C28' C29' C30' 120.7(5) . . ? F16' C30' C29' 118.3(5) . . ? F16' C30' C25' 120.7(5) . . ? C29' C30' C25' 121.0(5) . . ? C36' C31' C32' 117.4(5) . . ? C36' C31' S5' 120.1(4) . . ? C32' C31' S5' 122.3(4) . . ? F17' C32' C33' 118.1(5) . . ? F17' C32' C31' 119.8(5) . . ? C33' C32' C31' 122.1(6) . . ? F18' C33' C32' 119.3(6) . . ? F18' C33' C34' 119.9(5) . . ? C32' C33' C34' 120.8(6) . . ? C35' C34' C33' 118.0(5) . . ? C35' C34' Cl5' 121.2(5) . . ? C33' C34' Cl5' 120.8(5) . . ? F19' C35' C34' 120.4(6) . . ? F19' C35' C36' 119.0(6) . . ? C34' C35' C36' 120.6(6) . . ? F20' C36' C31' 120.4(5) . . ? F20' C36' C35' 118.5(5) . . ? C31' C36' C35' 121.0(5) . . ? C38' C37' C42' 116.9(5) . . ? C38' C37' S6' 119.8(4) . . ? C42' C37' S6' 123.2(4) . . ? F21' C38' C37' 119.9(5) . . ? F21' C38' C39' 118.9(5) . . ? C37' C38' C39' 121.2(5) . . ? F22' C39' C40' 119.9(5) . . ? F22' C39' C38' 118.3(5) . . ? C40' C39' C38' 121.8(6) . . ? C39' C40' C41' 117.3(5) . . ? C39' C40' Cl6' 121.7(5) . . ? C41' C40' Cl6' 120.9(5) . . ? F23' C41' C42' 119.7(6) . . ? F23' C41' C40' 119.6(5) . . ? C42' C41' C40' 120.7(5) . . ? F24' C42' C41' 118.2(5) . . ? F24' C42' C37' 119.7(5) . . ? C41' C42' C37' 122.1(5) . . ? C44' C43' B1' 116.1(4) . . ? C44' C43' H43A 108.3 . . ? B1' C43' H43A 108.3 . . ? C44' C43' H43B 108.3 . . ? B1' C43' H43B 108.3 . . ? H43A C43' H43B 107.4 . . ? C45' C44' C43' 113.6(5) . . ? C45' C44' H44A 108.8 . . ? C43' C44' H44A 108.8 . . ? C45' C44' H44B 108.8 . . ? C43' C44' H44B 108.8 . . ? H44A C44' H44B 107.7 . . ? C44' C45' C46' 113.6(5) . . ? C44' C45' H45A 108.8 . . ? C46' C45' H45A 108.8 . . ? C44' C45' H45B 108.8 . . ? C46' C45' H45B 108.8 . . ? H45A C45' H45B 107.7 . . ? C45' C46' H46A 109.5 . . ? C45' C46' H46B 109.5 . . ? H46A C46' H46B 109.5 . . ? C45' C46' H46C 109.5 . . ? H46A C46' H46C 109.5 . . ? H46B C46' H46C 109.5 . . ? C48' C47' B2' 117.3(5) . . ? C48' C47' H47A 108.0 . . ? B2' C47' H47A 108.0 . . ? C48' C47' H47B 108.0 . . ? B2' C47' H47B 108.0 . . ? H47A C47' H47B 107.2 . . ? C47' C48' C49' 112.6(5) . . ? C47' C48' H48A 109.1 . . ? C49' C48' H48A 109.1 . . ? C47' C48' H48B 109.1 . . ? C49' C48' H48B 109.1 . . ? H48A C48' H48B 107.8 . . ? C50' C49' C48' 113.9(5) . . ? C50' C49' H49A 108.8 . . ? C48' C49' H49A 108.8 . . ? C50' C49' H49B 108.8 . . ? C48' C49' H49B 108.8 . . ? H49A C49' H49B 107.7 . . ? C49' C50' H50A 109.5 . . ? C49' C50' H50B 109.5 . . ? H50A C50' H50B 109.5 . . ? C49' C50' H50C 109.5 . . ? H50A C50' H50C 109.5 . . ? H50B C50' H50C 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 B1 O1 N1 C1 179.7(5) . . . . ? B1 O1 N1 Co1 -4.5(6) . . . . ? N4 Co1 N1 C1 71.1(6) . . . . ? N2 Co1 N1 C1 -1.6(4) . . . . ? N3 Co1 N1 C1 139.8(4) . . . . ? N5 Co1 N1 C1 -137.7(4) . . . . ? N6 Co1 N1 C1 -75.5(5) . . . . ? N4 Co1 N1 O1 -104.7(5) . . . . ? N2 Co1 N1 O1 -177.4(4) . . . . ? N3 Co1 N1 O1 -36.0(4) . . . . ? N5 Co1 N1 O1 46.5(4) . . . . ? N6 Co1 N1 O1 108.7(4) . . . . ? B2 O2 N2 C2 -166.1(5) . . . . ? B2 O2 N2 Co1 5.3(6) . . . . ? N1 Co1 N2 C2 -2.0(4) . . . . ? N4 Co1 N2 C2 -152.4(4) . . . . ? N3 Co1 N2 C2 -78.6(5) . . . . ? N5 Co1 N2 C2 67.3(5) . . . . ? N6 Co1 N2 C2 125.7(4) . . . . ? N1 Co1 N2 O2 -173.5(4) . . . . ? N4 Co1 N2 O2 36.1(4) . . . . ? N3 Co1 N2 O2 109.9(4) . . . . ? N5 Co1 N2 O2 -104.3(4) . . . . ? N6 Co1 N2 O2 -45.8(4) . . . . ? B1 O3 N3 C3 -165.8(5) . . . . ? B1 O3 N3 Co1 8.5(6) . . . . ? N1 Co1 N3 C3 -151.5(4) . . . . ? N4 Co1 N3 C3 -0.8(4) . . . . ? N2 Co1 N3 C3 -78.3(5) . . . . ? N5 Co1 N3 C3 126.3(4) . . . . ? N6 Co1 N3 C3 68.2(5) . . . . ? N1 Co1 N3 O3 34.1(4) . . . . ? N4 Co1 N3 O3 -175.3(4) . . . . ? N2 Co1 N3 O3 107.3(4) . . . . ? N5 Co1 N3 O3 -48.1(4) . . . . ? N6 Co1 N3 O3 -106.3(4) . . . . ? B2 O4 N4 C4 179.9(4) . . . . ? B2 O4 N4 Co1 -4.6(5) . . . . ? N1 Co1 N4 C4 69.7(5) . . . . ? N2 Co1 N4 C4 139.7(4) . . . . ? N3 Co1 N4 C4 -1.6(4) . . . . ? N5 Co1 N4 C4 -75.0(4) . . . . ? N6 Co1 N4 C4 -137.4(4) . . . . ? N1 Co1 N4 O4 -105.8(4) . . . . ? N2 Co1 N4 O4 -35.8(4) . . . . ? N3 Co1 N4 O4 -177.1(4) . . . . ? N5 Co1 N4 O4 109.5(4) . . . . ? N6 Co1 N4 O4 47.1(4) . . . . ? B1 O5 N5 C5 -176.5(5) . . . . ? B1 O5 N5 Co1 4.7(6) . . . . ? N1 Co1 N5 C5 132.8(4) . . . . ? N4 Co1 N5 C5 -64.8(5) . . . . ? N2 Co1 N5 C5 64.5(5) . . . . ? N3 Co1 N5 C5 -136.8(4) . . . . ? N6 Co1 N5 C5 2.0(4) . . . . ? N1 Co1 N5 O5 -48.5(4) . . . . ? N4 Co1 N5 O5 113.9(4) . . . . ? N2 Co1 N5 O5 -116.8(4) . . . . ? N3 Co1 N5 O5 41.9(4) . . . . ? N6 Co1 N5 O5 -179.2(4) . . . . ? B2 O6 N6 C6 -176.9(5) . . . . ? B2 O6 N6 Co1 1.5(5) . . . . ? N1 Co1 N6 C6 -66.0(5) . . . . ? N4 Co1 N6 C6 130.7(4) . . . . ? N2 Co1 N6 C6 -138.2(4) . . . . ? N3 Co1 N6 C6 62.7(5) . . . . ? N5 Co1 N6 C6 0.7(4) . . . . ? N1 Co1 N6 O6 115.7(4) . . . . ? N4 Co1 N6 O6 -47.6(4) . . . . ? N2 Co1 N6 O6 43.5(4) . . . . ? N3 Co1 N6 O6 -115.6(4) . . . . ? N5 Co1 N6 O6 -177.6(4) . . . . ? N5 O5 B1 O3 -63.5(6) . . . . ? N5 O5 B1 O1 55.8(6) . . . . ? N5 O5 B1 C43 174.4(4) . . . . ? N3 O3 B1 O5 59.4(6) . . . . ? N3 O3 B1 O1 -61.0(6) . . . . ? N3 O3 B1 C43 178.5(4) . . . . ? N1 O1 B1 O5 -60.5(6) . . . . ? N1 O1 B1 O3 59.7(6) . . . . ? N1 O1 B1 C43 -177.9(5) . . . . ? N2 O2 B2 O6 61.5(6) . . . . ? N2 O2 B2 O4 -58.3(6) . . . . ? N2 O2 B2 C47 -178.9(4) . . . . ? N6 O6 B2 O2 -60.9(5) . . . . ? N6 O6 B2 O4 59.4(5) . . . . ? N6 O6 B2 C47 -179.8(4) . . . . ? N4 O4 B2 O2 58.4(6) . . . . ? N4 O4 B2 O6 -62.8(5) . . . . ? N4 O4 B2 C47 177.3(4) . . . . ? O1 N1 C1 C2 -179.5(4) . . . . ? Co1 N1 C1 C2 4.4(6) . . . . ? O1 N1 C1 S1 1.1(7) . . . . ? Co1 N1 C1 S1 -175.0(3) . . . . ? C7 S1 C1 N1 -47.9(6) . . . . ? C7 S1 C1 C2 132.7(5) . . . . ? O2 N2 C2 C1 176.6(4) . . . . ? Co1 N2 C2 C1 4.7(6) . . . . ? O2 N2 C2 S2 2.1(8) . . . . ? Co1 N2 C2 S2 -169.8(3) . . . . ? N1 C1 C2 N2 -5.8(7) . . . . ? S1 C1 C2 N2 173.7(4) . . . . ? N1 C1 C2 S2 169.4(4) . . . . ? S1 C1 C2 S2 -11.2(6) . . . . ? C13 S2 C2 N2 -26.6(6) . . . . ? C13 S2 C2 C1 159.2(4) . . . . ? O3 N3 C3 C4 177.4(4) . . . . ? Co1 N3 C3 C4 2.7(6) . . . . ? O3 N3 C3 S3 -0.9(7) . . . . ? Co1 N3 C3 S3 -175.6(3) . . . . ? C19 S3 C3 N3 -13.6(6) . . . . ? C19 S3 C3 C4 168.1(4) . . . . ? O4 N4 C4 C3 179.1(4) . . . . ? Co1 N4 C4 C3 3.4(6) . . . . ? O4 N4 C4 S4 -0.7(7) . . . . ? Co1 N4 C4 S4 -176.4(3) . . . . ? N3 C3 C4 N4 -3.9(6) . . . . ? S3 C3 C4 N4 174.7(4) . . . . ? N3 C3 C4 S4 175.9(4) . . . . ? S3 C3 C4 S4 -5.5(6) . . . . ? C25 S4 C4 N4 -57.3(5) . . . . ? C25 S4 C4 C3 122.9(4) . . . . ? O5 N5 C5 C6 177.1(4) . . . . ? Co1 N5 C5 C6 -4.1(6) . . . . ? O5 N5 C5 S5 -4.3(7) . . . . ? Co1 N5 C5 S5 174.5(3) . . . . ? C31 S5 C5 N5 -49.3(5) . . . . ? C31 S5 C5 C6 129.2(5) . . . . ? O6 N6 C6 C5 175.5(4) . . . . ? Co1 N6 C6 C5 -2.9(6) . . . . ? O6 N6 C6 S6 -5.1(8) . . . . ? Co1 N6 C6 S6 176.5(3) . . . . ? N5 C5 C6 N6 4.5(7) . . . . ? S5 C5 C6 N6 -174.2(4) . . . . ? N5 C5 C6 S6 -175.0(4) . . . . ? S5 C5 C6 S6 6.3(6) . . . . ? C37 S6 C6 N6 -38.9(6) . . . . ? C37 S6 C6 C5 140.6(4) . . . . ? C1 S1 C7 C12 129.0(5) . . . . ? C1 S1 C7 C8 -54.2(5) . . . . ? C12 C7 C8 F1 179.5(5) . . . . ? S1 C7 C8 F1 2.6(7) . . . . ? C12 C7 C8 C9 0.6(8) . . . . ? S1 C7 C8 C9 -176.3(4) . . . . ? F1 C8 C9 F2 0.4(8) . . . . ? C7 C8 C9 F2 179.4(5) . . . . ? F1 C8 C9 C10 -179.6(5) . . . . ? C7 C8 C9 C10 -0.6(9) . . . . ? F2 C9 C10 C11 -178.7(5) . . . . ? C8 C9 C10 C11 1.3(9) . . . . ? F2 C9 C10 Cl1 0.1(8) . . . . ? C8 C9 C10 Cl1 -179.9(4) . . . . ? C9 C10 C11 F3 -179.7(5) . . . . ? Cl1 C10 C11 F3 1.6(8) . . . . ? C9 C10 C11 C12 -2.0(9) . . . . ? Cl1 C10 C11 C12 179.3(5) . . . . ? F3 C11 C12 F4 -1.6(9) . . . . ? C10 C11 C12 F4 -179.3(5) . . . . ? F3 C11 C12 C7 179.7(5) . . . . ? C10 C11 C12 C7 2.0(9) . . . . ? C8 C7 C12 F4 -179.9(5) . . . . ? S1 C7 C12 F4 -3.0(7) . . . . ? C8 C7 C12 C11 -1.3(8) . . . . ? S1 C7 C12 C11 175.7(5) . . . . ? C2 S2 C13 C14 104.7(5) . . . . ? C2 S2 C13 C18 -78.7(5) . . . . ? C18 C13 C14 F5 177.9(5) . . . . ? S2 C13 C14 F5 -5.3(7) . . . . ? C18 C13 C14 C15 -0.8(8) . . . . ? S2 C13 C14 C15 175.9(4) . . . . ? F5 C14 C15 F6 0.6(8) . . . . ? C13 C14 C15 F6 179.4(5) . . . . ? F5 C14 C15 C16 -178.0(5) . . . . ? C13 C14 C15 C16 0.8(9) . . . . ? F6 C15 C16 C17 -179.0(5) . . . . ? C14 C15 C16 C17 -0.4(9) . . . . ? F6 C15 C16 Cl2 1.6(8) . . . . ? C14 C15 C16 Cl2 -179.8(5) . . . . ? C15 C16 C17 F7 -178.8(5) . . . . ? Cl2 C16 C17 F7 0.6(8) . . . . ? C15 C16 C17 C18 0.1(9) . . . . ? Cl2 C16 C17 C18 179.5(4) . . . . ? F7 C17 C18 F8 -2.0(8) . . . . ? C16 C17 C18 F8 179.1(5) . . . . ? F7 C17 C18 C13 178.7(5) . . . . ? C16 C17 C18 C13 -0.1(8) . . . . ? C14 C13 C18 F8 -178.8(5) . . . . ? S2 C13 C18 F8 4.6(7) . . . . ? C14 C13 C18 C17 0.5(8) . . . . ? S2 C13 C18 C17 -176.2(4) . . . . ? C3 S3 C19 C20 -92.5(5) . . . . ? C3 S3 C19 C24 91.5(5) . . . . ? C24 C19 C20 F9 -179.6(5) . . . . ? S3 C19 C20 F9 4.3(7) . . . . ? C24 C19 C20 C21 0.5(8) . . . . ? S3 C19 C20 C21 -175.6(4) . . . . ? F9 C20 C21 F10 -1.7(8) . . . . ? C19 C20 C21 F10 178.2(5) . . . . ? F9 C20 C21 C22 178.8(5) . . . . ? C19 C20 C21 C22 -1.3(9) . . . . ? F10 C21 C22 C23 -178.0(6) . . . . ? C20 C21 C22 C23 1.5(9) . . . . ? F10 C21 C22 Cl3 0.7(8) . . . . ? C20 C21 C22 Cl3 -179.8(5) . . . . ? C21 C22 C23 F11 -179.4(6) . . . . ? Cl3 C22 C23 F11 1.8(9) . . . . ? C21 C22 C23 C24 -0.9(10) . . . . ? Cl3 C22 C23 C24 -179.6(5) . . . . ? F11 C23 C24 F12 -0.8(10) . . . . ? C22 C23 C24 F12 -179.4(6) . . . . ? F11 C23 C24 C19 178.7(6) . . . . ? C22 C23 C24 C19 0.1(10) . . . . ? C20 C19 C24 F12 179.5(5) . . . . ? S3 C19 C24 F12 -4.4(8) . . . . ? C20 C19 C24 C23 0.1(9) . . . . ? S3 C19 C24 C23 176.2(5) . . . . ? C4 S4 C25 C30 -62.3(5) . . . . ? C4 S4 C25 C26 122.3(5) . . . . ? C30 C25 C26 F13 179.7(5) . . . . ? S4 C25 C26 F13 -4.6(7) . . . . ? C30 C25 C26 C27 -1.1(8) . . . . ? S4 C25 C26 C27 174.5(4) . . . . ? F13 C26 C27 F14 -1.3(8) . . . . ? C25 C26 C27 F14 179.6(5) . . . . ? F13 C26 C27 C28 179.9(5) . . . . ? C25 C26 C27 C28 0.7(9) . . . . ? F14 C27 C28 C29 -178.4(5) . . . . ? C26 C27 C28 C29 0.4(9) . . . . ? F14 C27 C28 Cl4 1.0(8) . . . . ? C26 C27 C28 Cl4 179.8(4) . . . . ? C27 C28 C29 F15 179.6(5) . . . . ? Cl4 C28 C29 F15 0.3(8) . . . . ? C27 C28 C29 C30 -1.1(8) . . . . ? Cl4 C28 C29 C30 179.6(4) . . . . ? F15 C29 C30 F16 0.8(8) . . . . ? C28 C29 C30 F16 -178.4(5) . . . . ? F15 C29 C30 C25 179.9(5) . . . . ? C28 C29 C30 C25 0.7(9) . . . . ? C26 C25 C30 F16 179.5(5) . . . . ? S4 C25 C30 F16 3.9(7) . . . . ? C26 C25 C30 C29 0.4(8) . . . . ? S4 C25 C30 C29 -175.1(4) . . . . ? C5 S5 C31 C32 130.2(5) . . . . ? C5 S5 C31 C36 -53.0(5) . . . . ? C36 C31 C32 F17 179.8(5) . . . . ? S5 C31 C32 F17 -3.2(8) . . . . ? C36 C31 C32 C33 -1.4(8) . . . . ? S5 C31 C32 C33 175.6(4) . . . . ? F17 C32 C33 F18 -0.2(8) . . . . ? C31 C32 C33 F18 -179.0(5) . . . . ? F17 C32 C33 C34 179.3(5) . . . . ? C31 C32 C33 C34 0.5(9) . . . . ? F18 C33 C34 C35 -179.6(5) . . . . ? C32 C33 C34 C35 0.9(9) . . . . ? F18 C33 C34 Cl5 2.2(8) . . . . ? C32 C33 C34 Cl5 -177.3(5) . . . . ? C33 C34 C35 F19 -179.9(5) . . . . ? Cl5 C34 C35 F19 -1.6(8) . . . . ? C33 C34 C35 C36 -1.3(9) . . . . ? Cl5 C34 C35 C36 176.9(5) . . . . ? F19 C35 C36 F20 0.4(8) . . . . ? C34 C35 C36 F20 -178.1(5) . . . . ? F19 C35 C36 C31 179.0(5) . . . . ? C34 C35 C36 C31 0.4(9) . . . . ? C32 C31 C36 F20 179.5(5) . . . . ? S5 C31 C36 F20 2.6(8) . . . . ? C32 C31 C36 C35 1.0(9) . . . . ? S5 C31 C36 C35 -175.9(5) . . . . ? C6 S6 C37 C42 129.3(5) . . . . ? C6 S6 C37 C38 -52.9(5) . . . . ? C42 C37 C38 F21 -179.3(5) . . . . ? S6 C37 C38 F21 2.8(8) . . . . ? C42 C37 C38 C39 -0.2(8) . . . . ? S6 C37 C38 C39 -178.1(5) . . . . ? F21 C38 C39 F22 -1.6(9) . . . . ? C37 C38 C39 F22 179.2(5) . . . . ? F21 C38 C39 C40 178.8(5) . . . . ? C37 C38 C39 C40 -0.4(9) . . . . ? F22 C39 C40 C41 -179.7(6) . . . . ? C38 C39 C40 C41 -0.1(10) . . . . ? F22 C39 C40 Cl6 -0.4(9) . . . . ? C38 C39 C40 Cl6 179.3(5) . . . . ? C39 C40 C41 F23 -179.6(6) . . . . ? Cl6 C40 C41 F23 1.1(9) . . . . ? C39 C40 C41 C42 1.1(9) . . . . ? Cl6 C40 C41 C42 -178.2(5) . . . . ? F23 C41 C42 F24 1.3(8) . . . . ? C40 C41 C42 F24 -179.4(5) . . . . ? F23 C41 C42 C37 178.9(5) . . . . ? C40 C41 C42 C37 -1.8(9) . . . . ? C38 C37 C42 F24 178.8(5) . . . . ? S6 C37 C42 F24 -3.2(7) . . . . ? C38 C37 C42 C41 1.3(9) . . . . ? S6 C37 C42 C41 179.2(5) . . . . ? O5 B1 C43 C44 -161.6(6) . . . . ? O3 B1 C43 C44 77.8(7) . . . . ? O1 B1 C43 C44 -42.3(8) . . . . ? B1 C43 C44 C45 170.3(7) . . . . ? C43 C44 C45 C46 178.9(8) . . . . ? O2 B2 C47 C48 -175.9(5) . . . . ? O6 B2 C47 C48 -55.3(7) . . . . ? O4 B2 C47 C48 64.3(7) . . . . ? B2 C47 C48 C49 174.4(5) . . . . ? C47 C48 C49 C50 60.4(9) . . . . ? B1' O1' N1' C1' 176.4(4) . . . . ? B1' O1' N1' Co2 -12.3(5) . . . . ? N3' Co2 N1' C1' 136.7(4) . . . . ? N4' Co2 N1' C1' 66.3(5) . . . . ? N2' Co2 N1' C1' -2.8(4) . . . . ? N5' Co2 N1' C1' -137.8(4) . . . . ? N6' Co2 N1' C1' -71.5(5) . . . . ? N3' Co2 N1' O1' -34.7(4) . . . . ? N4' Co2 N1' O1' -105.1(4) . . . . ? N2' Co2 N1' O1' -174.1(4) . . . . ? N5' Co2 N1' O1' 50.9(4) . . . . ? N6' Co2 N1' O1' 117.1(4) . . . . ? B2' O2' N2' C2' -176.9(4) . . . . ? B2' O2' N2' Co2 -3.6(5) . . . . ? N3' Co2 N2' C2' -73.1(5) . . . . ? N4' Co2 N2' C2' -143.3(4) . . . . ? N5' Co2 N2' C2' 65.3(5) . . . . ? N6' Co2 N2' C2' 131.3(4) . . . . ? N1' Co2 N2' C2' -2.9(4) . . . . ? N3' Co2 N2' O2' 113.7(4) . . . . ? N4' Co2 N2' O2' 43.5(4) . . . . ? N5' Co2 N2' O2' -107.9(4) . . . . ? N6' Co2 N2' O2' -41.9(4) . . . . ? N1' Co2 N2' O2' -176.1(4) . . . . ? B1' O3' N3' C3' 179.9(5) . . . . ? B1' O3' N3' Co2 -3.9(6) . . . . ? N4' Co2 N3' C3' -1.2(4) . . . . ? N2' Co2 N3' C3' -74.0(5) . . . . ? N5' Co2 N3' C3' 136.2(4) . . . . ? N6' Co2 N3' C3' 70.3(5) . . . . ? N1' Co2 N3' C3' -140.5(4) . . . . ? N4' Co2 N3' O3' -177.5(4) . . . . ? N2' Co2 N3' O3' 109.7(4) . . . . ? N5' Co2 N3' O3' -40.1(4) . . . . ? N6' Co2 N3' O3' -106.0(4) . . . . ? N1' Co2 N3' O3' 43.2(4) . . . . ? B2' O4' N4' C4' 178.5(5) . . . . ? B2' O4' N4' Co2 -7.5(6) . . . . ? N3' Co2 N4' C4' -1.8(4) . . . . ? N2' Co2 N4' C4' 136.9(4) . . . . ? N5' Co2 N4' C4' -73.9(5) . . . . ? N6' Co2 N4' C4' -139.7(4) . . . . ? N1' Co2 N4' C4' 71.3(5) . . . . ? N3' Co2 N4' O4' -176.0(4) . . . . ? N2' Co2 N4' O4' -37.3(4) . . . . ? N5' Co2 N4' O4' 111.9(4) . . . . ? N6' Co2 N4' O4' 46.1(4) . . . . ? N1' Co2 N4' O4' -102.9(4) . . . . ? B1' O5' N5' C5' 180.0(4) . . . . ? B1' O5' N5' Co2 -8.3(5) . . . . ? N3' Co2 N5' C5' -140.4(4) . . . . ? N4' Co2 N5' C5' -70.6(5) . . . . ? N2' Co2 N5' C5' 66.9(5) . . . . ? N6' Co2 N5' C5' -1.7(4) . . . . ? N1' Co2 N5' C5' 132.4(4) . . . . ? N3' Co2 N5' O5' 47.9(4) . . . . ? N4' Co2 N5' O5' 117.7(4) . . . . ? N2' Co2 N5' O5' -104.8(4) . . . . ? N6' Co2 N5' O5' -173.4(4) . . . . ? N1' Co2 N5' O5' -39.3(4) . . . . ? B2' O6' N6' C6' -179.5(4) . . . . ? B2' O6' N6' Co2 -9.3(6) . . . . ? N3' Co2 N6' C6' 64.0(5) . . . . ? N4' Co2 N6' C6' 133.3(4) . . . . ? N2' Co2 N6' C6' -139.9(4) . . . . ? N5' Co2 N6' C6' -5.1(4) . . . . ? N1' Co2 N6' C6' -74.0(5) . . . . ? N3' Co2 N6' O6' -106.3(4) . . . . ? N4' Co2 N6' O6' -37.0(4) . . . . ? N2' Co2 N6' O6' 49.8(4) . . . . ? N5' Co2 N6' O6' -175.4(4) . . . . ? N1' Co2 N6' O6' 115.7(4) . . . . ? N5' O5' B1' O1' 67.1(5) . . . . ? N5' O5' B1' O3' -52.2(5) . . . . ? N5' O5' B1' C43' -170.5(4) . . . . ? N1' O1' B1' O5' -54.9(5) . . . . ? N1' O1' B1' O3' 65.9(5) . . . . ? N1' O1' B1' C43' -177.8(4) . . . . ? N3' O3' B1' O5' 61.3(6) . . . . ? N3' O3' B1' O1' -59.5(5) . . . . ? N3' O3' B1' C43' -177.9(4) . . . . ? N4' O4' B2' O2' 63.3(5) . . . . ? N4' O4' B2' O6' -56.3(5) . . . . ? N4' O4' B2' C47' -179.1(4) . . . . ? N2' O2' B2' O4' -56.7(5) . . . . ? N2' O2' B2' O6' 62.8(5) . . . . ? N2' O2' B2' C47' -176.5(4) . . . . ? N6' O6' B2' O4' 64.7(5) . . . . ? N6' O6' B2' O2' -54.7(5) . . . . ? N6' O6' B2' C47' -172.9(4) . . . . ? O1' N1' C1' C2' 178.9(4) . . . . ? Co2 N1' C1' C2' 7.1(6) . . . . ? O1' N1' C1' S1' 3.7(8) . . . . ? Co2 N1' C1' S1' -168.1(3) . . . . ? C7' S1' C1' N1' -10.8(6) . . . . ? C7' S1' C1' C2' 174.1(4) . . . . ? O2' N2' C2' C1' -179.1(4) . . . . ? Co2 N2' C2' C1' 7.3(6) . . . . ? O2' N2' C2' S2' -0.1(7) . . . . ? Co2 N2' C2' S2' -173.7(3) . . . . ? N1' C1' C2' N2' -9.2(7) . . . . ? S1' C1' C2' N2' 166.9(4) . . . . ? N1' C1' C2' S2' 171.8(4) . . . . ? S1' C1' C2' S2' -12.1(6) . . . . ? C13' S2' C2' N2' 45.8(5) . . . . ? C13' S2' C2' C1' -135.3(4) . . . . ? O3' N3' C3' C4' -179.9(4) . . . . ? Co2 N3' C3' C4' 3.6(6) . . . . ? O3' N3' C3' S3' -1.5(7) . . . . ? Co2 N3' C3' S3' -178.0(3) . . . . ? C19' S3' C3' N3' 50.1(5) . . . . ? C19' S3' C3' C4' -131.7(4) . . . . ? O4' N4' C4' C3' 178.5(4) . . . . ? Co2 N4' C4' C3' 4.0(6) . . . . ? O4' N4' C4' S4' -0.7(8) . . . . ? Co2 N4' C4' S4' -175.1(3) . . . . ? N3' C3' C4' N4' -4.9(7) . . . . ? S3' C3' C4' N4' 176.7(4) . . . . ? N3' C3' C4' S4' 174.4(4) . . . . ? S3' C3' C4' S4' -4.0(6) . . . . ? C25' S4' C4' N4' 2.3(6) . . . . ? C25' S4' C4' C3' -176.8(4) . . . . ? O5' N5' C5' C6' 179.4(4) . . . . ? Co2 N5' C5' C6' 7.2(6) . . . . ? O5' N5' C5' S5' 2.0(7) . . . . ? Co2 N5' C5' S5' -170.2(3) . . . . ? C31' S5' C5' N5' 51.5(5) . . . . ? C31' S5' C5' C6' -125.7(4) . . . . ? O6' N6' C6' C5' -178.9(4) . . . . ? Co2 N6' C6' C5' 10.2(6) . . . . ? O6' N6' C6' S6' 4.7(7) . . . . ? Co2 N6' C6' S6' -166.2(3) . . . . ? N5' C5' C6' N6' -11.2(6) . . . . ? S5' C5' C6' N6' 166.5(4) . . . . ? N5' C5' C6' S6' 165.5(4) . . . . ? S5' C5' C6' S6' -16.9(6) . . . . ? C37' S6' C6' N6' 49.4(5) . . . . ? C37' S6' C6' C5' -126.7(4) . . . . ? C1' S1' C7' C12' -69.1(5) . . . . ? C1' S1' C7' C8' 119.4(5) . . . . ? C12' C7' C8' F1' -178.1(5) . . . . ? S1' C7' C8' F1' -6.1(7) . . . . ? C12' C7' C8' C9' 2.1(8) . . . . ? S1' C7' C8' C9' 174.0(4) . . . . ? F1' C8' C9' F2' 0.2(8) . . . . ? C7' C8' C9' F2' -179.9(5) . . . . ? F1' C8' C9' C10' 179.5(5) . . . . ? C7' C8' C9' C10' -0.6(9) . . . . ? F2' C9' C10' C11' 178.5(5) . . . . ? C8' C9' C10' C11' -0.8(9) . . . . ? F2' C9' C10' Cl1' -2.7(8) . . . . ? C8' C9' C10' Cl1' 178.0(5) . . . . ? C9' C10' C11' F3' -178.8(5) . . . . ? Cl1' C10' C11' F3' 2.4(8) . . . . ? C9' C10' C11' C12' 0.7(9) . . . . ? Cl1' C10' C11' C12' -178.1(4) . . . . ? F3' C11' C12' F4' 0.2(8) . . . . ? C10' C11' C12' F4' -179.4(5) . . . . ? F3' C11' C12' C7' -179.6(5) . . . . ? C10' C11' C12' C7' 0.8(9) . . . . ? C8' C7' C12' F4' 178.0(5) . . . . ? S1' C7' C12' F4' 6.4(7) . . . . ? C8' C7' C12' C11' -2.2(8) . . . . ? S1' C7' C12' C11' -173.8(4) . . . . ? C2' S2' C13' C18' -119.5(5) . . . . ? C2' S2' C13' C14' 62.7(5) . . . . ? C18' C13' C14' F5' 179.3(5) . . . . ? S2' C13' C14' F5' -2.8(7) . . . . ? C18' C13' C14' C15' 0.1(8) . . . . ? S2' C13' C14' C15' 178.0(4) . . . . ? F5' C14' C15' F6' 0.7(8) . . . . ? C13' C14' C15' F6' 179.9(5) . . . . ? F5' C14' C15' C16' 179.5(5) . . . . ? C13' C14' C15' C16' -1.3(8) . . . . ? F6' C15' C16' C17' 179.6(5) . . . . ? C14' C15' C16' C17' 0.9(8) . . . . ? F6' C15' C16' Cl2' 0.3(7) . . . . ? C14' C15' C16' Cl2' -178.5(4) . . . . ? C15' C16' C17' F7' 179.4(5) . . . . ? Cl2' C16' C17' F7' -1.3(7) . . . . ? C15' C16' C17' C18' 0.8(8) . . . . ? Cl2' C16' C17' C18' -179.9(4) . . . . ? C14' C13' C18' F8' -177.9(5) . . . . ? S2' C13' C18' F8' 4.1(7) . . . . ? C14' C13' C18' C17' 1.6(8) . . . . ? S2' C13' C18' C17' -176.3(4) . . . . ? F7' C17' C18' F8' -1.1(8) . . . . ? C16' C17' C18' F8' 177.5(5) . . . . ? F7' C17' C18' C13' 179.3(5) . . . . ? C16' C17' C18' C13' -2.1(8) . . . . ? C3' S3' C19' C24' 61.2(5) . . . . ? C3' S3' C19' C20' -121.7(5) . . . . ? C24' C19' C20' F9' -179.2(5) . . . . ? S3' C19' C20' F9' 3.5(7) . . . . ? C24' C19' C20' C21' -1.2(8) . . . . ? S3' C19' C20' C21' -178.5(4) . . . . ? F9' C20' C21' F10' -1.3(8) . . . . ? C19' C20' C21' F10' -179.4(5) . . . . ? F9' C20' C21' C22' 178.4(5) . . . . ? C19' C20' C21' C22' 0.3(8) . . . . ? F10' C21' C22' C23' -179.4(5) . . . . ? C20' C21' C22' C23' 0.9(8) . . . . ? F10' C21' C22' Cl3' 0.6(7) . . . . ? C20' C21' C22' Cl3' -179.1(4) . . . . ? C21' C22' C23' F11' 179.4(5) . . . . ? Cl3' C22' C23' F11' -0.7(7) . . . . ? C21' C22' C23' C24' -1.2(8) . . . . ? Cl3' C22' C23' C24' 178.7(4) . . . . ? F11' C23' C24' F12' 0.2(7) . . . . ? C22' C23' C24' F12' -179.2(4) . . . . ? F11' C23' C24' C19' 179.8(5) . . . . ? C22' C23' C24' C19' 0.3(8) . . . . ? C20' C19' C24' F12' -179.7(5) . . . . ? S3' C19' C24' F12' -2.4(7) . . . . ? C20' C19' C24' C23' 0.8(8) . . . . ? S3' C19' C24' C23' 178.1(4) . . . . ? C4' S4' C25' C30' 109.0(5) . . . . ? C4' S4' C25' C26' -80.0(5) . . . . ? C30' C25' C26' F13' 178.0(5) . . . . ? S4' C25' C26' F13' 6.7(7) . . . . ? C30' C25' C26' C27' -1.6(8) . . . . ? S4' C25' C26' C27' -172.8(4) . . . . ? F13' C26' C27' F14' 0.3(8) . . . . ? C25' C26' C27' F14' 179.8(5) . . . . ? F13' C26' C27' C28' -179.5(5) . . . . ? C25' C26' C27' C28' 0.0(9) . . . . ? F14' C27' C28' C29' -178.9(5) . . . . ? C26' C27' C28' C29' 1.0(9) . . . . ? F14' C27' C28' Cl4' 0.6(8) . . . . ? C26' C27' C28' Cl4' -179.5(4) . . . . ? C27' C28' C29' F15' 178.7(5) . . . . ? Cl4' C28' C29' F15' -0.8(8) . . . . ? C27' C28' C29' C30' -0.3(9) . . . . ? Cl4' C28' C29' C30' -179.8(4) . . . . ? F15' C29' C30' F16' -0.4(8) . . . . ? C28' C29' C30' F16' 178.6(5) . . . . ? F15' C29' C30' C25' 179.7(5) . . . . ? C28' C29' C30' C25' -1.3(9) . . . . ? C26' C25' C30' F16' -177.7(5) . . . . ? S4' C25' C30' F16' -6.3(7) . . . . ? C26' C25' C30' C29' 2.2(8) . . . . ? S4' C25' C30' C29' 173.6(4) . . . . ? C5' S5' C31' C36' -133.3(4) . . . . ? C5' S5' C31' C32' 51.8(5) . . . . ? C36' C31' C32' F17' -179.0(5) . . . . ? S5' C31' C32' F17' -4.0(7) . . . . ? C36' C31' C32' C33' -0.4(8) . . . . ? S5' C31' C32' C33' 174.6(4) . . . . ? F17' C32' C33' F18' -1.4(8) . . . . ? C31' C32' C33' F18' -179.9(5) . . . . ? F17' C32' C33' C34' 178.8(5) . . . . ? C31' C32' C33' C34' 0.2(9) . . . . ? F18' C33' C34' C35' 179.3(5) . . . . ? C32' C33' C34' C35' -0.8(8) . . . . ? F18' C33' C34' Cl5' 1.0(8) . . . . ? C32' C33' C34' Cl5' -179.1(4) . . . . ? C33' C34' C35' F19' -179.2(5) . . . . ? Cl5' C34' C35' F19' -1.0(8) . . . . ? C33' C34' C35' C36' 1.8(8) . . . . ? Cl5' C34' C35' C36' -180.0(4) . . . . ? C32' C31' C36' F20' -179.5(5) . . . . ? S5' C31' C36' F20' 5.3(7) . . . . ? C32' C31' C36' C35' 1.3(8) . . . . ? S5' C31' C36' C35' -173.8(4) . . . . ? F19' C35' C36' F20' -0.2(8) . . . . ? C34' C35' C36' F20' 178.8(5) . . . . ? F19' C35' C36' C31' 178.9(5) . . . . ? C34' C35' C36' C31' -2.1(8) . . . . ? C6' S6' C37' C38' -133.3(5) . . . . ? C6' S6' C37' C42' 51.0(5) . . . . ? C42' C37' C38' F21' -179.5(5) . . . . ? S6' C37' C38' F21' 4.5(7) . . . . ? C42' C37' C38' C39' 0.0(8) . . . . ? S6' C37' C38' C39' -176.0(4) . . . . ? F21' C38' C39' F22' -0.6(8) . . . . ? C37' C38' C39' F22' 179.9(5) . . . . ? F21' C38' C39' C40' 178.5(5) . . . . ? C37' C38' C39' C40' -1.0(9) . . . . ? F22' C39' C40' C41' -179.3(5) . . . . ? C38' C39' C40' C41' 1.6(8) . . . . ? F22' C39' C40' Cl6' -0.5(8) . . . . ? C38' C39' C40' Cl6' -179.6(4) . . . . ? C39' C40' C41' F23' 178.9(5) . . . . ? Cl6' C40' C41' F23' 0.1(8) . . . . ? C39' C40' C41' C42' -1.2(8) . . . . ? Cl6' C40' C41' C42' 180.0(4) . . . . ? F23' C41' C42' F24' 1.0(8) . . . . ? C40' C41' C42' F24' -178.9(5) . . . . ? F23' C41' C42' C37' -179.9(5) . . . . ? C40' C41' C42' C37' 0.2(9) . . . . ? C38' C37' C42' F24' 179.5(5) . . . . ? S6' C37' C42' F24' -4.6(7) . . . . ? C38' C37' C42' C41' 0.4(8) . . . . ? S6' C37' C42' C41' 176.2(4) . . . . ? O5' B1' C43' C44' -34.2(6) . . . . ? O1' B1' C43' C44' 88.4(6) . . . . ? O3' B1' C43' C44' -154.7(4) . . . . ? B1' C43' C44' C45' -180.0(5) . . . . ? C43' C44' C45' C46' -179.7(5) . . . . ? O4' B2' C47' C48' 84.6(6) . . . . ? O2' B2' C47' C48' -156.6(5) . . . . ? O6' B2' C47' C48' -37.1(6) . . . . ? B2' C47' C48' C49' -177.2(5) . . . . ? C47' C48' C49' C50' 179.7(5) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.433 _refine_diff_density_min -0.549 _refine_diff_density_rms 0.113 _publ_section_references ; Bruker (2005). APEX2 softwarwe package, Bruker AXS Inc., 5465, East Cheryl Parkway, Madison, WI 5317. Sheldrick G.M. (1998a). SADABS v.2.01, Bruker/Siemens Area Detector Absorption Correction Program, Bruker AXS, Madison, Wisconsin, USA. Sheldrick G.M. (1998b). SHELXTL v. 5.10, Structure Determination Software Suite, Bruker AXS, Madison, Wisconsin, USA. ; #== data_6 _database_code_depnum_ccdc_archive 'CCDC 797965' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H18 B2 Co F42 N6 O6 S6' _chemical_formula_sum 'C56 H18 B2 Co F42 N6 O6 S6' _chemical_formula_weight 1941.67 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' 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 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 34.891(2) _cell_length_b 8.0944(5) _cell_length_c 27.1775(18) _cell_angle_alpha 90.00 _cell_angle_beta 120.078(2) _cell_angle_gamma 90.00 _cell_volume 6641.9(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8168 _cell_measurement_theta_min 2.61 _cell_measurement_theta_max 29.72 _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.942 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3820 _exptl_absorpt_coefficient_mu 0.623 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7256 _exptl_absorpt_correction_T_max 0.8855 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998)' _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 APEX II CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 35678 _diffrn_reflns_av_R_equivalents 0.0388 _diffrn_reflns_av_sigmaI/netI 0.0308 _diffrn_reflns_limit_h_min -46 _diffrn_reflns_limit_h_max 45 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.57 _diffrn_reflns_theta_max 28.00 _reflns_number_total 7993 _reflns_number_gt 6466 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_cell_refinement 'APEX2 (Bruker, 2005)' _computing_data_reduction 'APEX2 (Bruker, 2005)' _computing_structure_solution 'SHELXTL ver. 5.1 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXTL ver. 5.1 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL ver. 5.1 (Sheldrick, 2008)' _computing_publication_material 'SHELXTL ver. 5.1 (Sheldrick, 2008)' _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. Twelve C-F distances were fixed at 1.33 Ang. ; _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^)+(0.0380P)^2^+70.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7993 _refine_ls_number_parameters 528 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0787 _refine_ls_R_factor_gt 0.0643 _refine_ls_wR_factor_ref 0.1482 _refine_ls_wR_factor_gt 0.1398 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.089 _refine_ls_shift/su_max 0.007 _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 0.0000 0.87702(8) 0.2500 0.01215(14) Uani 1 2 d S . . S1 S 0.13576(3) 1.08154(11) 0.35512(4) 0.01858(19) Uani 1 1 d . . . S2 S 0.08533(3) 1.02909(11) 0.43105(4) 0.01784(18) Uani 1 1 d . . . S3 S 0.04401(4) 0.34266(12) 0.24224(5) 0.0269(2) Uani 1 1 d . . . O1 O 0.07721(8) 0.9394(3) 0.24034(10) 0.0172(5) Uani 1 1 d . . . O2 O -0.00693(8) 0.9433(3) 0.35068(10) 0.0166(5) Uani 1 1 d . . . O3 O 0.04287(8) 0.6784(3) 0.19417(11) 0.0168(5) Uani 1 1 d . . . N1 N 0.05951(9) 0.9329(4) 0.27471(12) 0.0143(6) Uani 1 1 d . . . N2 N 0.01787(9) 0.9583(4) 0.32534(12) 0.0146(6) Uani 1 1 d . . . N3 N 0.01559(9) 0.6649(4) 0.21651(12) 0.0148(6) Uani 1 1 d . . . B1 B 0.05005(13) 0.8539(5) 0.18339(17) 0.0160(7) Uani 1 1 d . . . F1 F 0.12970(7) 0.6991(3) 0.34290(10) 0.0262(5) Uani 1 1 d . . . F2 F 0.18435(9) 0.5063(3) 0.33030(11) 0.0345(6) Uani 1 1 d . . . F3 F 0.26177(9) 0.9752(4) 0.32133(13) 0.0414(7) Uani 1 1 d . . . F4 F 0.20553(8) 1.1686(3) 0.33258(11) 0.0319(6) Uani 1 1 d . . . F5 F 0.2505(2) 0.4674(6) 0.3164(3) 0.0495(12) Uiso 0.50 1 d PD . . F6 F 0.29240(17) 0.5932(8) 0.3720(2) 0.0453(11) Uiso 0.50 1 d PD . . F7 F 0.2673(3) 0.6660(10) 0.2814(3) 0.0448(10) Uiso 0.50 1 d P . . F5' F 0.2393(2) 0.4880(7) 0.2919(3) 0.0495(12) Uiso 0.50 1 d PD . . F6' F 0.29827(17) 0.6539(8) 0.3689(2) 0.0453(11) Uiso 0.50 1 d PD . . F7' F 0.2745(3) 0.6995(9) 0.2894(3) 0.0448(10) Uiso 0.50 1 d PD . . F8 F 0.06742(7) 0.6668(3) 0.40138(10) 0.0280(5) Uani 1 1 d . . . F9 F 0.12555(8) 0.4203(3) 0.43765(11) 0.0338(6) Uani 1 1 d . . . F10 F 0.24054(7) 0.7989(3) 0.54720(10) 0.0258(5) Uani 1 1 d . . . F11 F 0.18237(7) 1.0419(3) 0.51060(10) 0.0258(5) Uani 1 1 d . . . F12 F 0.21008(9) 0.3652(3) 0.46685(11) 0.0388(7) Uani 1 1 d . . . F13 F 0.20958(9) 0.3564(3) 0.54562(12) 0.0366(6) Uani 1 1 d . . . F14 F 0.25864(7) 0.4994(3) 0.53930(10) 0.0279(5) Uani 1 1 d . . . F15 F -0.03172(8) 0.3427(3) 0.12332(13) 0.0397(7) Uani 1 1 d . . . F16 F -0.02919(11) 0.3042(4) 0.02827(12) 0.0602(10) Uani 1 1 d . . . F17 F 0.12715(11) 0.2878(5) 0.13587(15) 0.0568(9) Uani 1 1 d . . . F18 F 0.12345(8) 0.3265(4) 0.23004(11) 0.0388(6) Uani 1 1 d . . . C1 C 0.08329(11) 0.9920(4) 0.32607(15) 0.0154(7) Uani 1 1 d . . . C2 C 0.05980(11) 0.9929(4) 0.35742(14) 0.0149(6) Uani 1 1 d . . . C3 C 0.01363(12) 0.5227(4) 0.23613(15) 0.0171(7) Uani 1 1 d . . . C4 C 0.16549(11) 0.9405(5) 0.33724(15) 0.0185(7) Uani 1 1 d . . . C5 C 0.16131(12) 0.7706(5) 0.33598(15) 0.0208(7) Uani 1 1 d . . . C6 C 0.18989(13) 0.6687(5) 0.32895(16) 0.0250(8) Uani 1 1 d . . . C7 C 0.22430(13) 0.7338(6) 0.32301(17) 0.0284(9) Uani 1 1 d . . . C8 C 0.22850(13) 0.9040(6) 0.32422(17) 0.0283(9) Uani 1 1 d . . . C9 C 0.19935(13) 1.0059(5) 0.33025(17) 0.0240(8) Uani 1 1 d . . . C10 C 0.25902(12) 0.6275(5) 0.32031(15) 0.0400(11) Uani 1 1 d D . . C11 C 0.11004(12) 0.7015(5) 0.43707(16) 0.0203(7) Uani 1 1 d . . . C12 C 0.12321(12) 0.8625(5) 0.45401(14) 0.0176(7) Uani 1 1 d . . . C13 C 0.16786(12) 0.8896(5) 0.49181(15) 0.0195(7) Uani 1 1 d . . . C14 C 0.19795(12) 0.7614(5) 0.51061(15) 0.0195(7) Uani 1 1 d . . . C15 C 0.18510(12) 0.6005(5) 0.49259(16) 0.0200(7) Uani 1 1 d . . . C16 C 0.14023(12) 0.5736(5) 0.45564(16) 0.0217(8) Uani 1 1 d . . . C17 C 0.21618(13) 0.4546(5) 0.51103(17) 0.0244(8) Uani 1 1 d . . . C18 C 0.04577(12) 0.3392(4) 0.17874(16) 0.0187(7) Uani 1 1 d . . . C19 C 0.00784(13) 0.3335(5) 0.12621(18) 0.0250(8) Uani 1 1 d . . . C20 C 0.00933(16) 0.3136(6) 0.07719(18) 0.0354(10) Uani 1 1 d . . . C21 C 0.04958(19) 0.2993(6) 0.0789(2) 0.0398(11) Uani 1 1 d . . . C22 C 0.08751(16) 0.3045(6) 0.1312(2) 0.0331(10) Uani 1 1 d . . . C23 C 0.08594(13) 0.3243(5) 0.18062(17) 0.0237(8) Uani 1 1 d . . . C24 C 0.05071(18) 0.2662(6) 0.0240(2) 0.068(2) Uani 1 1 d D . . C25 C 0.07610(12) 0.8597(5) 0.14981(16) 0.0207(7) Uani 1 1 d . . . H25A H 0.0577 0.8059 0.1124 0.025 Uiso 1 1 calc R . . H25B H 0.0799 0.9768 0.1426 0.025 Uiso 1 1 calc R . . C26 C 0.12121(15) 0.7782(7) 0.1789(2) 0.0395(12) Uani 1 1 d . . . H26A H 0.1379 0.8191 0.2185 0.047 Uiso 1 1 calc R . . H26B H 0.1170 0.6578 0.1806 0.047 Uiso 1 1 calc R . . C27 C 0.14910(16) 0.8056(8) 0.1514(2) 0.0460(13) Uani 1 1 d . . . H27A H 0.1546 0.9257 0.1517 0.055 Uiso 1 1 calc R . . H27B H 0.1782 0.7518 0.1754 0.055 Uiso 1 1 calc R . . C28 C 0.1311(2) 0.7461(13) 0.0937(3) 0.084(3) Uani 1 1 d . . . H28A H 0.1529 0.7623 0.0815 0.126 Uiso 1 1 calc R . . H28B H 0.1041 0.8074 0.0684 0.126 Uiso 1 1 calc R . . H28C H 0.1242 0.6282 0.0922 0.126 Uiso 1 1 calc R . . F19 F 0.0799(3) 0.3774(11) 0.0238(4) 0.0789(17) Uiso 0.50 1 d PD . . F20 F 0.0747(3) 0.1313(9) 0.0301(4) 0.0737(16) Uiso 0.50 1 d PD . . F21 F 0.0187(3) 0.3512(14) -0.0188(4) 0.0832(18) Uiso 0.50 1 d PD . . F19' F 0.0897(2) 0.2813(13) 0.0294(4) 0.0789(17) Uiso 0.50 1 d PD . . F20' F 0.0353(3) 0.1124(8) 0.0062(3) 0.0737(16) Uiso 0.50 1 d PD . . F21' F 0.0142(3) 0.3070(14) -0.0232(4) 0.0832(18) Uiso 0.50 1 d PD . . 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 0.0119(3) 0.0115(3) 0.0132(3) 0.000 0.0063(2) 0.000 S1 0.0138(4) 0.0171(4) 0.0219(4) -0.0033(3) 0.0068(3) -0.0028(3) S2 0.0182(4) 0.0173(4) 0.0148(4) -0.0021(3) 0.0058(3) 0.0018(3) S3 0.0449(6) 0.0167(4) 0.0327(5) 0.0081(4) 0.0297(5) 0.0124(4) O1 0.0154(12) 0.0211(13) 0.0182(12) -0.0008(10) 0.0107(10) -0.0026(10) O2 0.0156(12) 0.0196(12) 0.0168(12) -0.0018(10) 0.0098(10) 0.0000(10) O3 0.0201(12) 0.0153(12) 0.0218(12) -0.0003(10) 0.0155(11) 0.0005(10) N1 0.0152(13) 0.0122(13) 0.0169(14) 0.0012(11) 0.0091(12) 0.0017(11) N2 0.0154(14) 0.0126(13) 0.0167(14) -0.0013(11) 0.0087(12) -0.0002(11) N3 0.0157(14) 0.0153(14) 0.0158(13) -0.0007(11) 0.0098(12) -0.0008(11) B1 0.0148(17) 0.0175(18) 0.0166(18) -0.0010(15) 0.0085(15) -0.0013(14) F1 0.0249(12) 0.0182(11) 0.0374(13) 0.0013(10) 0.0171(11) -0.0008(9) F2 0.0350(14) 0.0228(12) 0.0429(15) -0.0029(11) 0.0175(12) 0.0063(10) F3 0.0289(13) 0.0524(18) 0.0549(17) 0.0069(14) 0.0299(13) 0.0025(12) F4 0.0238(12) 0.0267(13) 0.0458(15) 0.0054(11) 0.0178(11) -0.0038(10) F8 0.0134(10) 0.0211(11) 0.0336(13) -0.0014(10) -0.0001(9) -0.0032(9) F9 0.0224(12) 0.0146(11) 0.0462(15) -0.0035(10) 0.0037(11) -0.0031(9) F10 0.0140(10) 0.0264(12) 0.0241(11) -0.0011(9) -0.0002(9) -0.0015(9) F11 0.0232(11) 0.0167(11) 0.0256(11) -0.0057(9) 0.0035(9) -0.0036(9) F12 0.0315(14) 0.0353(15) 0.0334(14) -0.0087(12) 0.0041(11) 0.0135(12) F13 0.0340(14) 0.0241(13) 0.0480(16) 0.0174(12) 0.0178(12) 0.0056(11) F14 0.0164(11) 0.0248(12) 0.0330(13) 0.0043(10) 0.0052(10) 0.0027(9) F15 0.0200(12) 0.0302(14) 0.0592(18) 0.0009(13) 0.0125(12) -0.0017(10) F16 0.062(2) 0.053(2) 0.0280(15) -0.0032(14) -0.0062(14) -0.0103(16) F17 0.0553(19) 0.068(2) 0.078(2) 0.0089(19) 0.0569(19) 0.0171(17) F18 0.0209(12) 0.0512(17) 0.0346(14) 0.0002(13) 0.0068(11) 0.0039(12) C1 0.0133(15) 0.0116(15) 0.0183(16) 0.0002(13) 0.0056(13) -0.0001(12) C2 0.0145(15) 0.0131(15) 0.0143(15) -0.0003(12) 0.0051(13) 0.0010(12) C3 0.0212(17) 0.0126(16) 0.0199(16) -0.0018(13) 0.0122(15) 0.0011(13) C4 0.0144(16) 0.0227(18) 0.0148(16) 0.0003(14) 0.0048(13) 0.0032(14) C5 0.0162(17) 0.0240(19) 0.0180(17) 0.0015(14) 0.0054(14) 0.0018(14) C6 0.0237(19) 0.025(2) 0.0183(17) -0.0022(15) 0.0044(15) 0.0056(16) C7 0.0220(19) 0.039(2) 0.0210(18) -0.0013(17) 0.0083(16) 0.0076(17) C8 0.0187(18) 0.043(3) 0.0251(19) 0.0041(18) 0.0126(16) 0.0020(17) C9 0.0184(18) 0.028(2) 0.0225(18) 0.0027(16) 0.0079(15) -0.0004(15) C10 0.032(2) 0.053(3) 0.037(2) 0.001(2) 0.018(2) 0.014(2) C11 0.0142(16) 0.0197(18) 0.0207(17) 0.0009(14) 0.0040(14) -0.0007(14) C12 0.0182(17) 0.0178(17) 0.0137(15) 0.0019(13) 0.0057(14) 0.0018(14) C13 0.0206(17) 0.0173(17) 0.0167(16) -0.0023(14) 0.0064(14) -0.0021(14) C14 0.0149(16) 0.0235(18) 0.0150(16) 0.0009(14) 0.0037(14) -0.0020(14) C15 0.0172(17) 0.0195(18) 0.0195(17) 0.0026(14) 0.0063(14) 0.0009(14) C16 0.0194(17) 0.0154(17) 0.0240(18) -0.0007(14) 0.0061(15) -0.0027(14) C17 0.0193(18) 0.0206(18) 0.0244(19) 0.0029(15) 0.0044(15) 0.0014(15) C18 0.0249(18) 0.0129(16) 0.0224(17) -0.0008(13) 0.0149(15) 0.0012(14) C19 0.0223(19) 0.0157(18) 0.032(2) -0.0006(15) 0.0103(17) -0.0003(14) C20 0.044(3) 0.025(2) 0.022(2) -0.0012(17) 0.0053(19) -0.0020(19) C21 0.069(3) 0.028(2) 0.030(2) -0.0005(19) 0.030(2) 0.003(2) C22 0.041(2) 0.029(2) 0.046(3) 0.0021(19) 0.035(2) 0.0075(19) C23 0.0226(19) 0.0229(19) 0.0257(19) 0.0011(15) 0.0122(16) 0.0027(15) C24 0.111(6) 0.043(3) 0.053(4) 0.000(3) 0.042(4) 0.016(4) C25 0.0219(18) 0.0233(18) 0.0214(17) 0.0012(15) 0.0143(15) -0.0005(15) C26 0.030(2) 0.061(3) 0.036(2) 0.012(2) 0.023(2) 0.013(2) C27 0.031(2) 0.067(4) 0.051(3) 0.008(3) 0.028(2) 0.004(2) C28 0.058(4) 0.153(8) 0.064(4) -0.021(5) 0.048(4) -0.001(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 N1 1.889(3) . ? Co1 N1 1.889(3) 2 ? Co1 N2 1.932(3) . ? Co1 N2 1.932(3) 2 ? Co1 N3 2.138(3) 2 ? Co1 N3 2.138(3) . ? S1 C1 1.747(3) . ? S1 C4 1.766(4) . ? S2 C2 1.760(3) . ? S2 C12 1.768(4) . ? S3 C18 1.757(4) . ? S3 C3 1.760(4) . ? O1 N1 1.354(4) . ? O1 B1 1.518(5) . ? O2 N2 1.354(4) . ? O2 B1 1.500(5) 2 ? O3 N3 1.366(4) . ? O3 B1 1.497(5) . ? N1 C1 1.306(4) . ? N2 C2 1.304(4) . ? N3 C3 1.285(5) . ? B1 O2 1.500(5) 2 ? B1 C25 1.579(5) . ? F1 C5 1.340(4) . ? F2 C6 1.332(5) . ? F3 C8 1.333(5) . ? F4 C9 1.331(5) . ? F5 F5' 0.602(8) . ? F5 C10 1.322(5) . ? F6 F6' 0.554(9) . ? F6 C10 1.329(3) . ? F7 C10 1.265(9) . ? F5' C10 1.346(4) . ? F6' C10 1.361(4) . ? F7' C10 1.339(5) . ? F8 C11 1.336(4) . ? F9 C16 1.338(4) . ? F10 C14 1.345(4) . ? F11 C13 1.333(4) . ? F12 C17 1.324(5) . ? F13 C17 1.336(5) . ? F14 C17 1.333(4) . ? F15 C19 1.345(5) . ? F16 C20 1.337(5) . ? F17 C22 1.331(5) . ? F18 C23 1.325(5) . ? C1 C2 1.448(5) . ? C3 C3 1.481(7) 2 ? C4 C5 1.382(5) . ? C4 C9 1.391(5) . ? C5 C6 1.379(5) . ? C6 C7 1.392(6) . ? C7 C8 1.384(7) . ? C7 C10 1.517(6) . ? C8 C9 1.381(6) . ? C11 C16 1.380(5) . ? C11 C12 1.382(5) . ? C12 C13 1.388(5) . ? C13 C14 1.379(5) . ? C14 C15 1.385(5) . ? C15 C16 1.390(5) . ? C15 C17 1.509(5) . ? C18 C19 1.378(5) . ? C18 C23 1.382(5) . ? C19 C20 1.369(6) . ? C20 C21 1.386(7) . ? C21 C22 1.373(7) . ? C21 C24 1.536(7) . ? C22 C23 1.381(6) . ? C24 F19' 1.299(5) . ? C24 F21' 1.320(5) . ? C24 F21 1.331(5) . ? C24 F20 1.334(5) . ? C24 F20' 1.346(5) . ? C24 F19 1.361(5) . ? C25 C26 1.513(6) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.511(6) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.450(8) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? F19 F19' 0.832(11) . ? F20 F20' 1.198(10) . ? F20 F19' 1.327(12) . ? F20' F21' 1.753(12) . ? 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 N1 Co1 N1 152.29(18) . 2 ? N1 Co1 N2 80.12(12) . . ? N1 Co1 N2 90.49(12) 2 . ? N1 Co1 N2 90.49(12) . 2 ? N1 Co1 N2 80.12(12) 2 2 ? N2 Co1 N2 140.20(18) . 2 ? N1 Co1 N3 120.66(12) . 2 ? N1 Co1 N3 82.81(12) 2 2 ? N2 Co1 N3 80.68(12) . 2 ? N2 Co1 N3 135.14(12) 2 2 ? N1 Co1 N3 82.81(12) . . ? N1 Co1 N3 120.66(12) 2 . ? N2 Co1 N3 135.14(12) . . ? N2 Co1 N3 80.68(12) 2 . ? N3 Co1 N3 73.11(15) 2 . ? C1 S1 C4 103.57(17) . . ? C2 S2 C12 97.89(16) . . ? C18 S3 C3 103.67(17) . . ? N1 O1 B1 114.7(3) . . ? N2 O2 B1 115.4(3) . 2 ? N3 O3 B1 112.7(3) . . ? C1 N1 O1 117.3(3) . . ? C1 N1 Co1 117.6(2) . . ? O1 N1 Co1 124.3(2) . . ? C2 N2 O2 117.9(3) . . ? C2 N2 Co1 116.1(2) . . ? O2 N2 Co1 124.0(2) . . ? C3 N3 O3 116.8(3) . . ? C3 N3 Co1 117.7(2) . . ? O3 N3 Co1 120.5(2) . . ? O3 B1 O2 111.4(3) . 2 ? O3 B1 O1 108.3(3) . . ? O2 B1 O1 109.3(3) 2 . ? O3 B1 C25 110.0(3) . . ? O2 B1 C25 108.6(3) 2 . ? O1 B1 C25 109.3(3) . . ? F5' F5 C10 79.2(6) . . ? F6' F6 C10 81.4(6) . . ? F5 F5' C10 74.7(6) . . ? F6 F6' C10 74.9(6) . . ? N1 C1 C2 112.8(3) . . ? N1 C1 S1 126.6(3) . . ? C2 C1 S1 120.4(3) . . ? N2 C2 C1 112.4(3) . . ? N2 C2 S2 123.7(3) . . ? C1 C2 S2 123.8(3) . . ? N3 C3 C3 113.1(2) . 2 ? N3 C3 S3 128.8(3) . . ? C3 C3 S3 117.53(17) 2 . ? C5 C4 C9 117.5(4) . . ? C5 C4 S1 125.5(3) . . ? C9 C4 S1 116.6(3) . . ? F1 C5 C6 117.7(4) . . ? F1 C5 C4 120.7(3) . . ? C6 C5 C4 121.6(4) . . ? F2 C6 C5 117.5(4) . . ? F2 C6 C7 121.5(4) . . ? C5 C6 C7 121.0(4) . . ? C8 C7 C6 117.5(4) . . ? C8 C7 C10 119.2(4) . . ? C6 C7 C10 123.1(4) . . ? F3 C8 C9 117.6(4) . . ? F3 C8 C7 120.9(4) . . ? C9 C8 C7 121.4(4) . . ? F4 C9 C8 119.0(4) . . ? F4 C9 C4 119.9(4) . . ? C8 C9 C4 121.0(4) . . ? F7 C10 F5 108.1(6) . . ? F7 C10 F6 119.2(6) . . ? F5 C10 F6 85.6(5) . . ? F7 C10 F7' 15.5(6) . . ? F5 C10 F7' 121.4(6) . . ? F6 C10 F7' 109.8(5) . . ? F7 C10 F5' 89.6(5) . . ? F5 C10 F5' 26.0(4) . . ? F6 C10 F5' 110.9(5) . . ? F7' C10 F5' 104.8(5) . . ? F7 C10 F6' 103.4(5) . . ? F5 C10 F6' 108.0(5) . . ? F6 C10 F6' 23.8(4) . . ? F7' C10 F6' 90.8(5) . . ? F5' C10 F6' 131.6(5) . . ? F7 C10 C7 114.9(5) . . ? F5 C10 C7 114.0(5) . . ? F6 C10 C7 111.4(4) . . ? F7' C10 C7 111.5(5) . . ? F5' C10 C7 108.2(4) . . ? F6' C10 C7 107.7(4) . . ? F8 C11 C16 118.4(3) . . ? F8 C11 C12 120.2(3) . . ? C16 C11 C12 121.4(3) . . ? C11 C12 C13 117.2(3) . . ? C11 C12 S2 122.5(3) . . ? C13 C12 S2 120.3(3) . . ? F11 C13 C14 118.8(3) . . ? F11 C13 C12 120.0(3) . . ? C14 C13 C12 121.3(3) . . ? F10 C14 C13 117.3(3) . . ? F10 C14 C15 121.0(3) . . ? C13 C14 C15 121.7(3) . . ? C14 C15 C16 116.8(3) . . ? C14 C15 C17 124.6(3) . . ? C16 C15 C17 118.6(3) . . ? F9 C16 C11 118.7(3) . . ? F9 C16 C15 119.7(3) . . ? C11 C16 C15 121.6(3) . . ? F12 C17 F14 107.4(3) . . ? F12 C17 F13 107.9(3) . . ? F14 C17 F13 106.9(3) . . ? F12 C17 C15 111.4(3) . . ? F14 C17 C15 112.6(3) . . ? F13 C17 C15 110.5(3) . . ? C19 C18 C23 117.7(4) . . ? C19 C18 S3 122.0(3) . . ? C23 C18 S3 119.9(3) . . ? F15 C19 C20 119.2(4) . . ? F15 C19 C18 118.9(4) . . ? C20 C19 C18 121.8(4) . . ? F16 C20 C19 117.7(5) . . ? F16 C20 C21 121.7(4) . . ? C19 C20 C21 120.6(4) . . ? C22 C21 C20 117.9(4) . . ? C22 C21 C24 122.0(5) . . ? C20 C21 C24 120.0(5) . . ? F17 C22 C21 120.9(4) . . ? F17 C22 C23 117.7(4) . . ? C21 C22 C23 121.5(4) . . ? F18 C23 C22 119.2(4) . . ? F18 C23 C18 120.3(4) . . ? C22 C23 C18 120.5(4) . . ? F19' C24 F21' 122.1(9) . . ? F19' C24 F21 114.9(8) . . ? F21' C24 F21 16.7(9) . . ? F19' C24 F20 60.5(6) . . ? F21' C24 F20 124.4(8) . . ? F21 C24 F20 136.9(8) . . ? F19' C24 F20' 109.5(7) . . ? F21' C24 F20' 82.2(7) . . ? F21 C24 F20' 98.9(8) . . ? F20 C24 F20' 53.1(5) . . ? F19' C24 F19 36.4(5) . . ? F21' C24 F19 101.0(8) . . ? F21 C24 F19 87.4(7) . . ? F20 C24 F19 96.8(7) . . ? F20' C24 F19 140.7(7) . . ? F19' C24 C21 114.2(6) . . ? F21' C24 C21 114.8(8) . . ? F21 C24 C21 109.9(7) . . ? F20 C24 C21 110.0(5) . . ? F20' C24 C21 108.1(6) . . ? F19 C24 C21 105.8(6) . . ? C26 C25 B1 115.7(3) . . ? C26 C25 H25A 108.3 . . ? B1 C25 H25A 108.3 . . ? C26 C25 H25B 108.3 . . ? B1 C25 H25B 108.3 . . ? H25A C25 H25B 107.4 . . ? C27 C26 C25 115.9(4) . . ? C27 C26 H26A 108.3 . . ? C25 C26 H26A 108.3 . . ? C27 C26 H26B 108.3 . . ? C25 C26 H26B 108.3 . . ? H26A C26 H26B 107.4 . . ? C28 C27 C26 116.7(5) . . ? C28 C27 H27A 108.1 . . ? C26 C27 H27A 108.1 . . ? C28 C27 H27B 108.1 . . ? C26 C27 H27B 108.1 . . ? H27A C27 H27B 107.3 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? F19' F19 C24 67.8(5) . . ? F20' F20 F19' 117.6(6) . . ? F20' F20 C24 64.0(4) . . ? F19' F20 C24 58.4(4) . . ? F19 F19' C24 75.8(5) . . ? F19 F19' F20 136.7(7) . . ? C24 F19' F20 61.1(4) . . ? F20 F20' C24 63.0(4) . . ? F20 F20' F21' 103.8(6) . . ? C24 F20' F21' 48.3(4) . . ? C24 F21' F20' 49.5(4) . . ? 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 B1 O1 N1 C1 174.3(3) . . . . ? B1 O1 N1 Co1 -16.1(4) . . . . ? N1 Co1 N1 C1 72.7(2) 2 . . . ? N2 Co1 N1 C1 1.0(3) . . . . ? N2 Co1 N1 C1 142.1(3) 2 . . . ? N3 Co1 N1 C1 -71.9(3) 2 . . . ? N3 Co1 N1 C1 -137.4(3) . . . . ? N1 Co1 N1 O1 -96.9(2) 2 . . . ? N2 Co1 N1 O1 -168.6(3) . . . . ? N2 Co1 N1 O1 -27.5(3) 2 . . . ? N3 Co1 N1 O1 118.5(2) 2 . . . ? N3 Co1 N1 O1 53.0(3) . . . . ? B1 O2 N2 C2 -161.8(3) 2 . . . ? B1 O2 N2 Co1 1.4(4) 2 . . . ? N1 Co1 N2 C2 -6.8(3) . . . . ? N1 Co1 N2 C2 -160.6(3) 2 . . . ? N2 Co1 N2 C2 -85.6(3) 2 . . . ? N3 Co1 N2 C2 116.8(3) 2 . . . ? N3 Co1 N2 C2 62.4(3) . . . . ? N1 Co1 N2 O2 -170.2(3) . . . . ? N1 Co1 N2 O2 36.0(3) 2 . . . ? N2 Co1 N2 O2 111.0(3) 2 . . . ? N3 Co1 N2 O2 -46.7(2) 2 . . . ? N3 Co1 N2 O2 -101.0(3) . . . . ? B1 O3 N3 C3 -168.4(3) . . . . ? B1 O3 N3 Co1 -14.0(3) . . . . ? N1 Co1 N3 C3 117.3(3) . . . . ? N1 Co1 N3 C3 -78.4(3) 2 . . . ? N2 Co1 N3 C3 49.1(3) . . . . ? N2 Co1 N3 C3 -151.0(3) 2 . . . ? N3 Co1 N3 C3 -7.8(2) 2 . . . ? N1 Co1 N3 O3 -36.8(2) . . . . ? N1 Co1 N3 O3 127.4(2) 2 . . . ? N2 Co1 N3 O3 -105.0(3) . . . . ? N2 Co1 N3 O3 54.9(2) 2 . . . ? N3 Co1 N3 O3 -162.0(3) 2 . . . ? N3 O3 B1 O2 -51.5(4) . . . 2 ? N3 O3 B1 O1 68.6(3) . . . . ? N3 O3 B1 C25 -172.0(3) . . . . ? N1 O1 B1 O3 -56.0(4) . . . . ? N1 O1 B1 O2 65.4(4) . . . 2 ? N1 O1 B1 C25 -175.9(3) . . . . ? O1 N1 C1 C2 174.7(3) . . . . ? Co1 N1 C1 C2 4.4(4) . . . . ? O1 N1 C1 S1 0.7(5) . . . . ? Co1 N1 C1 S1 -169.60(19) . . . . ? C4 S1 C1 N1 -47.8(4) . . . . ? C4 S1 C1 C2 138.7(3) . . . . ? O2 N2 C2 C1 175.2(3) . . . . ? Co1 N2 C2 C1 10.7(4) . . . . ? O2 N2 C2 S2 -2.6(4) . . . . ? Co1 N2 C2 S2 -167.03(18) . . . . ? N1 C1 C2 N2 -9.7(4) . . . . ? S1 C1 C2 N2 164.7(3) . . . . ? N1 C1 C2 S2 168.0(3) . . . . ? S1 C1 C2 S2 -17.6(4) . . . . ? C12 S2 C2 N2 117.9(3) . . . . ? C12 S2 C2 C1 -59.6(3) . . . . ? O3 N3 C3 C3 175.1(3) . . . 2 ? Co1 N3 C3 C3 20.0(5) . . . 2 ? O3 N3 C3 S3 4.2(5) . . . . ? Co1 N3 C3 S3 -150.9(2) . . . . ? C18 S3 C3 N3 -40.5(4) . . . . ? C18 S3 C3 C3 149.0(4) . . . 2 ? C1 S1 C4 C5 -36.7(4) . . . . ? C1 S1 C4 C9 151.0(3) . . . . ? C9 C4 C5 F1 179.4(3) . . . . ? S1 C4 C5 F1 7.2(5) . . . . ? C9 C4 C5 C6 1.0(6) . . . . ? S1 C4 C5 C6 -171.2(3) . . . . ? F1 C5 C6 F2 -0.9(5) . . . . ? C4 C5 C6 F2 177.6(3) . . . . ? F1 C5 C6 C7 -178.3(3) . . . . ? C4 C5 C6 C7 0.2(6) . . . . ? F2 C6 C7 C8 -177.6(4) . . . . ? C5 C6 C7 C8 -0.2(6) . . . . ? F2 C6 C7 C10 -2.8(6) . . . . ? C5 C6 C7 C10 174.5(4) . . . . ? C6 C7 C8 F3 177.0(4) . . . . ? C10 C7 C8 F3 2.0(6) . . . . ? C6 C7 C8 C9 -0.9(6) . . . . ? C10 C7 C8 C9 -175.9(4) . . . . ? F3 C8 C9 F4 0.3(6) . . . . ? C7 C8 C9 F4 178.3(4) . . . . ? F3 C8 C9 C4 -175.8(3) . . . . ? C7 C8 C9 C4 2.2(6) . . . . ? C5 C4 C9 F4 -178.3(3) . . . . ? S1 C4 C9 F4 -5.4(5) . . . . ? C5 C4 C9 C8 -2.1(6) . . . . ? S1 C4 C9 C8 170.8(3) . . . . ? F5' F5 C10 F7 -46.7(12) . . . . ? F5' F5 C10 F6 -166.0(11) . . . . ? F5' F5 C10 F7' -55.5(13) . . . . ? F5' F5 C10 F6' -158.0(11) . . . . ? F5' F5 C10 C7 82.4(11) . . . . ? F6' F6 C10 F7 52.3(14) . . . . ? F6' F6 C10 F5 160.6(12) . . . . ? F6' F6 C10 F7' 38.7(13) . . . . ? F6' F6 C10 F5' 154.1(12) . . . . ? F6' F6 C10 C7 -85.3(12) . . . . ? F5 F5' C10 F7 136.2(12) . . . . ? F5 F5' C10 F6 14.9(12) . . . . ? F5 F5' C10 F7' 133.3(11) . . . . ? F5 F5' C10 F6' 28.5(14) . . . . ? F5 F5' C10 C7 -107.6(11) . . . . ? F6 F6' C10 F7 -134.7(12) . . . . ? F6 F6' C10 F5 -20.4(13) . . . . ? F6 F6' C10 F7' -143.9(12) . . . . ? F6 F6' C10 F5' -33.1(15) . . . . ? F6 F6' C10 C7 103.2(12) . . . . ? C8 C7 C10 F7 -51.1(6) . . . . ? C6 C7 C10 F7 134.2(5) . . . . ? C8 C7 C10 F5 -176.7(5) . . . . ? C6 C7 C10 F5 8.6(6) . . . . ? C8 C7 C10 F6 88.5(6) . . . . ? C6 C7 C10 F6 -86.2(5) . . . . ? C8 C7 C10 F7' -34.6(6) . . . . ? C6 C7 C10 F7' 150.7(5) . . . . ? C8 C7 C10 F5' -149.4(5) . . . . ? C6 C7 C10 F5' 35.9(6) . . . . ? C8 C7 C10 F6' 63.5(6) . . . . ? C6 C7 C10 F6' -111.1(5) . . . . ? F8 C11 C12 C13 179.0(3) . . . . ? C16 C11 C12 C13 -1.9(6) . . . . ? F8 C11 C12 S2 1.0(5) . . . . ? C16 C11 C12 S2 -179.9(3) . . . . ? C2 S2 C12 C11 -52.9(3) . . . . ? C2 S2 C12 C13 129.1(3) . . . . ? C11 C12 C13 F11 -178.6(3) . . . . ? S2 C12 C13 F11 -0.5(5) . . . . ? C11 C12 C13 C14 1.5(6) . . . . ? S2 C12 C13 C14 179.5(3) . . . . ? F11 C13 C14 F10 0.0(5) . . . . ? C12 C13 C14 F10 -180.0(3) . . . . ? F11 C13 C14 C15 -179.8(3) . . . . ? C12 C13 C14 C15 0.2(6) . . . . ? F10 C14 C15 C16 178.8(3) . . . . ? C13 C14 C15 C16 -1.5(6) . . . . ? F10 C14 C15 C17 -0.2(6) . . . . ? C13 C14 C15 C17 179.6(4) . . . . ? F8 C11 C16 F9 -0.7(6) . . . . ? C12 C11 C16 F9 -179.8(4) . . . . ? F8 C11 C16 C15 179.7(4) . . . . ? C12 C11 C16 C15 0.6(6) . . . . ? C14 C15 C16 F9 -178.5(4) . . . . ? C17 C15 C16 F9 0.5(6) . . . . ? C14 C15 C16 C11 1.0(6) . . . . ? C17 C15 C16 C11 -179.9(4) . . . . ? C14 C15 C17 F12 -131.1(4) . . . . ? C16 C15 C17 F12 49.9(5) . . . . ? C14 C15 C17 F14 -10.4(6) . . . . ? C16 C15 C17 F14 170.6(3) . . . . ? C14 C15 C17 F13 109.0(4) . . . . ? C16 C15 C17 F13 -70.0(5) . . . . ? C3 S3 C18 C19 -59.7(4) . . . . ? C3 S3 C18 C23 127.2(3) . . . . ? C23 C18 C19 F15 178.0(3) . . . . ? S3 C18 C19 F15 4.8(5) . . . . ? C23 C18 C19 C20 0.1(6) . . . . ? S3 C18 C19 C20 -173.1(3) . . . . ? F15 C19 C20 F16 -0.1(6) . . . . ? C18 C19 C20 F16 177.9(4) . . . . ? F15 C19 C20 C21 -178.3(4) . . . . ? C18 C19 C20 C21 -0.3(7) . . . . ? F16 C20 C21 C22 -177.7(4) . . . . ? C19 C20 C21 C22 0.4(7) . . . . ? F16 C20 C21 C24 -2.0(7) . . . . ? C19 C20 C21 C24 176.2(4) . . . . ? C20 C21 C22 F17 178.5(4) . . . . ? C24 C21 C22 F17 2.9(7) . . . . ? C20 C21 C22 C23 -0.3(7) . . . . ? C24 C21 C22 C23 -176.0(4) . . . . ? F17 C22 C23 F18 0.3(6) . . . . ? C21 C22 C23 F18 179.2(4) . . . . ? F17 C22 C23 C18 -178.8(4) . . . . ? C21 C22 C23 C18 0.1(7) . . . . ? C19 C18 C23 F18 -179.0(4) . . . . ? S3 C18 C23 F18 -5.7(5) . . . . ? C19 C18 C23 C22 0.0(6) . . . . ? S3 C18 C23 C22 173.4(3) . . . . ? C22 C21 C24 F19' -14.8(8) . . . . ? C20 C21 C24 F19' 169.6(6) . . . . ? C22 C21 C24 F21' -163.0(7) . . . . ? C20 C21 C24 F21' 21.4(9) . . . . ? C22 C21 C24 F21 -145.7(7) . . . . ? C20 C21 C24 F21 38.7(8) . . . . ? C22 C21 C24 F20 50.9(7) . . . . ? C20 C21 C24 F20 -124.7(6) . . . . ? C22 C21 C24 F20' 107.3(6) . . . . ? C20 C21 C24 F20' -68.3(7) . . . . ? C22 C21 C24 F19 -52.6(7) . . . . ? C20 C21 C24 F19 131.8(6) . . . . ? O3 B1 C25 C26 -59.3(5) . . . . ? O2 B1 C25 C26 178.6(4) 2 . . . ? O1 B1 C25 C26 59.5(5) . . . . ? B1 C25 C26 C27 -171.0(4) . . . . ? C25 C26 C27 C28 -61.0(8) . . . . ? F21' C24 F19 F19' -130.5(12) . . . . ? F21 C24 F19 F19' -140.4(12) . . . . ? F20 C24 F19 F19' -3.5(11) . . . . ? F20' C24 F19 F19' -39.4(15) . . . . ? C21 C24 F19 F19' 109.5(10) . . . . ? F19' C24 F20 F20' -154.7(9) . . . . ? F21' C24 F20 F20' -44.0(11) . . . . ? F21 C24 F20 F20' -58.8(13) . . . . ? F19 C24 F20 F20' -152.3(8) . . . . ? C21 C24 F20 F20' 98.1(7) . . . . ? F21' C24 F20 F19' 110.7(11) . . . . ? F21 C24 F20 F19' 95.9(12) . . . . ? F20' C24 F20 F19' 154.7(9) . . . . ? F19 C24 F20 F19' 2.4(7) . . . . ? C21 C24 F20 F19' -107.2(7) . . . . ? C24 F19 F19' F20 5.1(16) . . . . ? F21' C24 F19' F19 61.7(13) . . . . ? F21 C24 F19' F19 44.5(13) . . . . ? F20 C24 F19' F19 176.0(13) . . . . ? F20' C24 F19' F19 154.7(10) . . . . ? C21 C24 F19' F19 -83.9(11) . . . . ? F21' C24 F19' F20 -114.2(9) . . . . ? F21 C24 F19' F20 -131.4(9) . . . . ? F20' C24 F19' F20 -21.2(7) . . . . ? F19 C24 F19' F20 -176.0(13) . . . . ? C21 C24 F19' F20 100.2(6) . . . . ? F20' F20 F19' F19 20(2) . . . . ? C24 F20 F19' F19 -5.7(18) . . . . ? F20' F20 F19' C24 25.7(8) . . . . ? F19' F20 F20' C24 -24.2(8) . . . . ? F19' F20 F20' F21' 2.2(11) . . . . ? C24 F20 F20' F21' 26.4(6) . . . . ? F19' C24 F20' F20 23.2(8) . . . . ? F21' C24 F20' F20 144.6(9) . . . . ? F21 C24 F20' F20 143.7(9) . . . . ? F19 C24 F20' F20 46.8(12) . . . . ? C21 C24 F20' F20 -101.8(7) . . . . ? F19' C24 F20' F21' -121.4(9) . . . . ? F21 C24 F20' F21' -0.9(12) . . . . ? F20 C24 F20' F21' -144.6(9) . . . . ? F19 C24 F20' F21' -97.8(12) . . . . ? C21 C24 F20' F21' 113.6(8) . . . . ? F19' C24 F21' F20' 108.1(9) . . . . ? F21 C24 F21' F20' 177(4) . . . . ? F20 C24 F21' F20' 34.1(8) . . . . ? F19 C24 F21' F20' 140.3(7) . . . . ? C21 C24 F21' F20' -106.4(7) . . . . ? F20 F20' F21' C24 -32.1(8) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.985 _refine_diff_density_min -1.527 _refine_diff_density_rms 0.119 _publ_section_references ; Bruker (2005). APEX2 softwarwe package, Bruker AXS Inc., 5465, East Cheryl Parkway, Madison, WI 5317. Sheldrick G.M. (1998). SADABS v.2.01, Bruker/Siemens Area Detector Absorption Correction Program, Bruker AXS, Madison, Wisconsin, USA. Sheldrick G.M. (2008). G.M. Sheldrick, Acta Cryst. A64 (2008) 112. ; # Attachment '- ((Co(C6F5S)2Gm)3(Bn-C4H9))2Co_corr.cif' data_7 _database_code_depnum_ccdc_archive 'CCDC 797966' #TrackingRef '- ((Co(C6F5S)2Gm)3(Bn-C4H9))2Co_corr.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C92 H18 B2 Co3 F60 N12 O12 S12' _chemical_formula_sum 'C92 H18 B2 Co3 F60 N12 O12 S12' _chemical_formula_weight 3206.31 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' 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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.3708(14) _cell_length_b 14.1004(15) _cell_length_c 16.1554(18) _cell_angle_alpha 75.206(2) _cell_angle_beta 79.490(2) _cell_angle_gamma 76.152(2) _cell_volume 2835.3(5) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 1579 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 22.49 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.650 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.150 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.878 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1573 _exptl_absorpt_coefficient_mu 0.819 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.689 _exptl_absorpt_correction_T_max 0.887 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998)' _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 Apex II CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26642 _diffrn_reflns_av_R_equivalents 0.0422 _diffrn_reflns_av_sigmaI/netI 0.0689 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.78 _diffrn_reflns_theta_max 26.00 _reflns_number_total 11132 _reflns_number_gt 6698 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_cell_refinement 'APEX2 (Bruker, 2005)' _computing_data_reduction 'APEX2 (Bruker, 2005)' _computing_structure_solution 'SHELXTL ver. 5.1 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXTL ver. 5.1 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL ver. 5.1 (Sheldrick, 2008)' _computing_publication_material 'SHELXTL ver. 5.1 (Sheldrick, 2008)' _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. Thermal ellipsoid of the c46 was restricted so that its Uij components approximate to isotropic behavior in order to escape this atom from becoming 'non-positive-definite'. ; _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^)+(0.0200P)^2^+13.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11132 _refine_ls_number_parameters 768 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1036 _refine_ls_R_factor_gt 0.0597 _refine_ls_wR_factor_ref 0.1299 _refine_ls_wR_factor_gt 0.1159 _refine_ls_goodness_of_fit_ref 0.914 _refine_ls_restrained_S_all 0.914 _refine_ls_shift/su_max 0.006 _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 0.38088(5) 0.64675(5) -0.17946(4) 0.03353(18) Uani 1 1 d . A . Co2 Co 0.5000 0.5000 0.0000 0.0410(3) Uani 1 2 d S . . S1 S 0.07948(9) 0.57080(10) -0.18691(9) 0.0391(3) Uani 1 1 d . . . S2 S 0.16345(9) 0.47196(9) -0.00036(8) 0.0365(3) Uani 1 1 d . . . S3 S 0.57134(12) 0.60932(10) -0.42818(11) 0.0575(4) Uani 1 1 d . . . S4 S 0.65227(10) 0.43230(9) -0.27255(11) 0.0492(4) Uani 1 1 d . . . S5 S 0.31237(11) 0.96996(9) -0.17423(10) 0.0462(4) Uani 1 1 d . . . S6 S 0.48126(11) 0.84015(11) -0.04782(9) 0.0494(4) Uani 1 1 d . . . O1 O 0.2428(2) 0.6741(2) -0.3042(2) 0.0356(8) Uani 1 1 d . A . O2 O 0.3437(2) 0.5597(2) 0.0015(2) 0.0391(9) Uani 1 1 d . A . O3 O 0.3920(2) 0.7570(2) -0.3553(2) 0.0382(8) Uani 1 1 d . A . O4 O 0.5033(2) 0.4546(2) -0.1138(2) 0.0429(9) Uani 1 1 d . A . O5 O 0.2457(2) 0.8261(2) -0.2569(2) 0.0344(8) Uani 1 1 d . A . O6 O 0.5363(2) 0.6337(2) -0.0744(2) 0.0468(10) Uani 1 1 d . A . N1 N 0.2692(3) 0.6236(3) -0.2251(2) 0.0313(9) Uani 1 1 d . . . N2 N 0.3103(3) 0.5825(3) -0.0733(2) 0.0320(9) Uani 1 1 d . . . N3 N 0.4421(3) 0.6805(3) -0.2963(3) 0.0367(10) Uani 1 1 d . . . N4 N 0.4843(3) 0.5266(3) -0.1809(3) 0.0382(11) Uani 1 1 d . . . N5 N 0.3103(3) 0.7831(3) -0.1947(2) 0.0326(9) Uani 1 1 d . . . N6 N 0.4627(3) 0.6913(3) -0.1173(3) 0.0374(11) Uani 1 1 d . . . B1 B 0.2747(4) 0.7750(4) -0.3313(4) 0.0361(14) Uani 1 1 d . . . C1 C 0.2016(3) 0.5808(3) -0.1692(3) 0.0308(11) Uani 1 1 d . A . C2 C 0.2302(3) 0.5495(3) -0.0828(3) 0.0294(11) Uani 1 1 d . A . C3 C 0.5143(4) 0.6126(4) -0.3224(4) 0.0412(13) Uani 1 1 d . A . C4 C 0.5453(4) 0.5260(4) -0.2535(4) 0.0425(14) Uani 1 1 d . A . C5 C 0.3464(3) 0.8397(3) -0.1612(3) 0.0350(12) Uani 1 1 d . A . C6 C 0.4308(4) 0.7852(4) -0.1109(3) 0.0388(13) Uani 1 1 d . A . C7 C 0.1044(4) 0.5576(4) -0.2885(3) 0.040(3) Uiso 0.50 1 d PG A 1 C8 C 0.1653(3) 0.4711(3) -0.3113(3) 0.047(3) Uiso 0.50 1 d PG A 1 C9 C 0.1730(3) 0.4584(3) -0.3950(3) 0.068(4) Uiso 0.50 1 d PG A 1 C10 C 0.1197(3) 0.5322(3) -0.4557(2) 0.057(3) Uiso 0.50 1 d PG A 1 C11 C 0.0588(3) 0.6187(3) -0.4329(3) 0.074(4) Uiso 0.50 1 d PG A 1 C12 C 0.0512(3) 0.6314(3) -0.3493(3) 0.066(4) Uiso 0.50 1 d PG A 1 F1 F 0.2125(5) 0.3975(4) -0.2436(3) 0.102(5) Uiso 0.50 1 d PG A 1 F2 F 0.2330(4) 0.3771(3) -0.4086(4) 0.108(3) Uiso 0.50 1 d PG A 1 F3 F 0.1349(5) 0.5116(4) -0.5294(3) 0.116(3) Uiso 0.50 1 d PG A 1 F4 F 0.0107(4) 0.6786(4) -0.4934(3) 0.118(3) Uiso 0.50 1 d PG A 1 F5 F -0.0086(4) 0.7126(4) -0.3350(4) 0.091(3) Uiso 0.50 1 d PG A 1 C7' C 0.10683(19) 0.5328(2) -0.28975(13) 0.031(3) Uiso 0.50 1 d PG A 2 C8' C 0.1694(2) 0.4391(2) -0.29195(14) 0.038(2) Uiso 0.50 1 d PG A 2 C9' C 0.1887(2) 0.4037(2) -0.36730(16) 0.060(3) Uiso 0.50 1 d PG A 2 C10' C 0.1455(3) 0.4620(3) -0.44045(15) 0.050(3) Uiso 0.50 1 d PG A 2 C11' C 0.0830(3) 0.5557(3) -0.43825(14) 0.054(3) Uiso 0.50 1 d PG A 2 C12' C 0.0636(2) 0.5912(2) -0.36290(13) 0.042(3) Uiso 0.50 1 d PG A 2 F1' F 0.2116(2) 0.3826(2) -0.23114(16) 0.057(3) Uiso 0.50 1 d PG A 2 F2' F 0.2488(3) 0.3059(3) -0.37258(19) 0.076(2) Uiso 0.50 1 d PG A 2 F3' F 0.1666(3) 0.4173(3) -0.51217(16) 0.086(2) Uiso 0.50 1 d PG A 2 F4' F 0.0471(3) 0.6031(3) -0.51032(14) 0.082(2) Uiso 0.50 1 d PG A 2 F5' F 0.0036(3) 0.6766(2) -0.35697(15) 0.074(2) Uiso 0.50 1 d PG A 2 C13 C 0.13608(16) 0.53881(18) 0.08269(12) 0.0367(12) Uani 1 1 d G . . C14 C 0.1541(2) 0.4876(2) 0.16605(13) 0.0516(16) Uani 1 1 d G . . C15 C 0.1219(2) 0.5364(2) 0.23390(13) 0.064(2) Uani 1 1 d G . . C16 C 0.0717(2) 0.6364(2) 0.21840(14) 0.0646(19) Uani 1 1 d G . . C17 C 0.0536(2) 0.6877(2) 0.13505(15) 0.0530(15) Uani 1 1 d G . . C18 C 0.08581(18) 0.63887(18) 0.06719(13) 0.0414(13) Uani 1 1 d G . . C19 C 0.5727(3) 0.7369(2) -0.4748(2) 0.0473(14) Uani 1 1 d G . . C20 C 0.6278(3) 0.7900(3) -0.4443(2) 0.070(2) Uani 1 1 d G . . C21 C 0.6338(3) 0.8878(3) -0.4869(3) 0.070(2) Uani 1 1 d G . . C22 C 0.5847(3) 0.9326(2) -0.5601(3) 0.0550(17) Uani 1 1 d G . . C23 C 0.5295(4) 0.8795(3) -0.5906(2) 0.079(2) Uani 1 1 d G . . C24 C 0.5236(4) 0.7817(3) -0.5480(2) 0.072(2) Uani 1 1 d G . . C25 C 0.6004(2) 0.32341(19) -0.2287(3) 0.0452(14) Uani 1 1 d G . . C26 C 0.5065(2) 0.3149(2) -0.2486(3) 0.0546(17) Uani 1 1 d G . . C27 C 0.4726(2) 0.2250(3) -0.2187(3) 0.0599(18) Uani 1 1 d G . . C28 C 0.5325(3) 0.1435(2) -0.1689(3) 0.0574(17) Uani 1 1 d G . . C29 C 0.6264(3) 0.1519(2) -0.1490(3) 0.0533(16) Uani 1 1 d G . . C30 C 0.6603(2) 0.2419(2) -0.1789(3) 0.0491(15) Uani 1 1 d G . . C31 C 0.1800(2) 0.9937(2) -0.1847(2) 0.0365(12) Uani 1 1 d G . . C32 C 0.1107(3) 0.9547(3) -0.11667(19) 0.0531(16) Uani 1 1 d G . . C33 C 0.0054(3) 0.9753(3) -0.1244(3) 0.076(2) Uani 1 1 d G . . C34 C -0.03059(19) 1.0349(3) -0.2002(3) 0.082(3) Uani 1 1 d G . . C35 C 0.0387(3) 1.0739(3) -0.2682(3) 0.0628(18) Uani 1 1 d G . . C36 C 0.1440(2) 1.0534(3) -0.26042(19) 0.0398(12) Uani 1 1 d G . . C37 C 0.61407(19) 0.8231(3) -0.0902(2) 0.0500(16) Uani 1 1 d G . . C38 C 0.6859(3) 0.7907(3) -0.03146(19) 0.0550(17) Uani 1 1 d G . . C39 C 0.7910(2) 0.7868(3) -0.0605(3) 0.0618(19) Uani 1 1 d G . . C40 C 0.82420(19) 0.8153(3) -0.1482(3) 0.0639(19) Uani 1 1 d G . . C41 C 0.7523(3) 0.8477(3) -0.2069(2) 0.0655(19) Uani 1 1 d G . . C42 C 0.6473(2) 0.8516(3) -0.1779(2) 0.0591(18) Uani 1 1 d G . . C43 C 0.2192(4) 0.8389(4) -0.4110(3) 0.0403(13) Uani 1 1 d . A 1 H43D H 0.2395 0.8046 -0.4576 0.060 Uiso 0.50 1 d PR A 1 H43A H 0.2346 0.9047 -0.4265 0.048 Uiso 1 1 d R A 1 H43B H 0.1454 0.8453 -0.3962 0.048 Uiso 0.50 1 d PR A 1 C44 C 0.2517(9) 0.7927(9) -0.4833(7) 0.054(3) Uani 0.50 1 d P A 1 H44B H 0.3258 0.7852 -0.4964 0.065 Uiso 0.50 1 d PR A 1 H44D H 0.2362 0.7268 -0.4668 0.065 Uiso 0.50 1 d PR A 1 C45 C 0.2034(9) 0.8481(10) -0.5641(7) 0.061(3) Uani 0.50 1 d P A 1 H45A H 0.2193 0.9137 -0.5819 0.073 Uiso 0.50 1 d PR A 1 H45B H 0.1293 0.8555 -0.5521 0.073 Uiso 0.50 1 d PR A 1 C46 C 0.2433(11) 0.7968(11) -0.6357(9) 0.082(4) Uani 0.50 1 d PU A 1 H46A H 0.2118 0.8334 -0.6864 0.122 Uiso 0.50 1 d PR A 1 H46B H 0.3173 0.7902 -0.6482 0.122 Uiso 0.50 1 d PR A 1 H46C H 0.2265 0.7315 -0.6181 0.122 Uiso 0.50 1 d PR A 1 C44' C 0.1025(8) 0.8820(8) -0.3905(7) 0.043(3) Uani 0.50 1 d P B 2 H44A H 0.0755 0.8288 -0.3495 0.064 Uiso 0.50 1 d PR B 2 H44C H 0.1004 0.9352 -0.3627 0.064 Uiso 0.50 1 d PR B 2 C45' C 0.0377(9) 0.9217(9) -0.4667(7) 0.053(3) Uani 0.50 1 d P . 2 H45C H -0.0330 0.9448 -0.4438 0.064 Uiso 0.50 1 d PR . 2 H45D H 0.0388 0.8676 -0.4931 0.064 Uiso 0.50 1 d PR . 2 C46' C 0.0748(10) 1.0053(10) -0.5361(8) 0.068(4) Uani 0.50 1 d P . 2 H46D H 0.0305 1.0267 -0.5807 0.103 Uiso 0.50 1 d PR . 2 H46E H 0.0723 1.0604 -0.5105 0.103 Uiso 0.50 1 d PR . 2 H46F H 0.1449 0.9824 -0.5604 0.103 Uiso 0.50 1 d PR . 2 F6 F 0.2014(3) 0.3915(3) 0.1805(2) 0.0665(10) Uani 1 1 d . . . F7 F 0.1382(3) 0.4841(3) 0.3125(2) 0.0882(14) Uani 1 1 d . . . F8 F 0.0412(4) 0.6800(4) 0.2846(2) 0.0973(15) Uani 1 1 d . . . F9 F 0.0089(3) 0.7838(3) 0.1220(3) 0.0757(11) Uani 1 1 d . . . F10 F 0.0699(2) 0.6912(2) -0.01085(19) 0.0475(8) Uani 1 1 d . . . F11 F 0.6714(4) 0.7506(4) -0.3753(4) 0.152(3) Uani 1 1 d . . . F12 F 0.6812(5) 0.9413(4) -0.4584(4) 0.141(2) Uani 1 1 d . . . F13 F 0.5894(3) 1.0261(2) -0.6012(2) 0.0711(11) Uani 1 1 d . . . F14 F 0.4857(6) 0.9215(4) -0.6594(3) 0.166(3) Uani 1 1 d . . . F15 F 0.4744(6) 0.7321(4) -0.5770(3) 0.170(3) Uani 1 1 d . . . F16 F 0.4487(2) 0.3897(2) -0.2976(2) 0.0637(10) Uani 1 1 d . . . F17 F 0.3828(3) 0.2157(3) -0.2362(3) 0.0793(12) Uani 1 1 d . . . F18 F 0.4992(3) 0.0589(2) -0.1380(3) 0.0786(12) Uani 1 1 d . . . F19 F 0.6822(3) 0.0740(2) -0.1003(2) 0.0634(10) Uani 1 1 d . . . F20 F 0.7483(2) 0.2488(2) -0.1578(2) 0.0578(9) Uani 1 1 d . . . F21 F 0.1417(3) 0.8979(3) -0.0446(2) 0.0809(13) Uani 1 1 d . . . F22 F -0.0616(3) 0.9402(3) -0.0595(4) 0.121(2) Uani 1 1 d . . . F23 F -0.1305(3) 1.0531(3) -0.2079(5) 0.146(3) Uani 1 1 d . . . F24 F 0.0052(3) 1.1304(3) -0.3407(3) 0.1022(16) Uani 1 1 d . . . F25 F 0.2082(2) 1.0909(2) -0.32497(19) 0.0565(9) Uani 1 1 d . . . F26 F 0.6589(3) 0.7613(3) 0.0514(2) 0.0705(11) Uani 1 1 d . . . F27 F 0.8597(3) 0.7562(3) -0.0044(3) 0.0807(12) Uani 1 1 d . . . F28 F 0.9248(3) 0.8130(3) -0.1766(3) 0.0836(13) Uani 1 1 d . . . F29 F 0.7832(3) 0.8762(3) -0.2904(3) 0.0903(14) Uani 1 1 d . . . F30 F 0.5792(3) 0.8847(3) -0.2339(2) 0.0745(12) 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 0.0213(3) 0.0286(3) 0.0423(4) 0.0160(3) -0.0082(3) -0.0115(3) Co2 0.0249(5) 0.0362(5) 0.0524(6) 0.0253(5) -0.0166(4) -0.0174(4) S1 0.0237(6) 0.0495(8) 0.0452(8) -0.0039(6) -0.0045(5) -0.0162(6) S2 0.0301(6) 0.0345(7) 0.0404(7) 0.0087(5) -0.0027(5) -0.0175(5) S3 0.0592(9) 0.0284(7) 0.0658(10) 0.0056(7) 0.0196(8) -0.0108(6) S4 0.0256(6) 0.0277(7) 0.0839(11) 0.0086(7) -0.0053(7) -0.0096(5) S5 0.0452(8) 0.0310(7) 0.0618(9) 0.0133(6) -0.0250(7) -0.0183(6) S6 0.0441(8) 0.0511(8) 0.0527(9) 0.0186(7) -0.0241(7) -0.0280(7) O1 0.0320(18) 0.0327(18) 0.0364(19) 0.0095(15) -0.0094(15) -0.0104(14) O2 0.0278(17) 0.0396(19) 0.043(2) 0.0182(16) -0.0142(15) -0.0151(15) O3 0.0299(17) 0.0303(18) 0.042(2) 0.0162(15) -0.0046(15) -0.0080(14) O4 0.0285(17) 0.0305(18) 0.059(2) 0.0232(17) -0.0155(16) -0.0142(14) O5 0.0272(17) 0.0302(17) 0.0398(19) 0.0103(15) -0.0148(15) -0.0059(14) O6 0.0288(17) 0.040(2) 0.061(2) 0.0317(18) -0.0246(17) -0.0190(15) N1 0.0236(19) 0.027(2) 0.038(2) 0.0056(17) -0.0044(17) -0.0086(16) N2 0.0224(19) 0.032(2) 0.035(2) 0.0137(17) -0.0103(17) -0.0103(16) N3 0.026(2) 0.028(2) 0.045(3) 0.0169(19) -0.0045(18) -0.0120(18) N4 0.023(2) 0.028(2) 0.056(3) 0.0171(19) -0.009(2) -0.0152(17) N5 0.025(2) 0.029(2) 0.038(2) 0.0123(18) -0.0126(18) -0.0109(17) N6 0.024(2) 0.032(2) 0.048(3) 0.0210(19) -0.0121(18) -0.0173(17) B1 0.031(3) 0.030(3) 0.041(3) 0.009(3) -0.004(3) -0.011(2) C1 0.025(2) 0.025(2) 0.039(3) 0.005(2) -0.006(2) -0.0094(19) C2 0.020(2) 0.026(2) 0.037(3) 0.008(2) -0.003(2) -0.0104(18) C3 0.025(2) 0.030(3) 0.058(3) 0.008(2) 0.002(2) -0.011(2) C4 0.024(2) 0.031(3) 0.062(4) 0.014(2) -0.004(2) -0.012(2) C5 0.028(2) 0.032(3) 0.041(3) 0.012(2) -0.010(2) -0.014(2) C6 0.032(3) 0.035(3) 0.046(3) 0.018(2) -0.016(2) -0.021(2) C13 0.022(2) 0.048(3) 0.037(3) 0.007(2) -0.002(2) -0.022(2) C14 0.041(3) 0.064(4) 0.051(4) 0.018(3) -0.013(3) -0.040(3) C15 0.061(4) 0.110(6) 0.037(3) 0.003(4) -0.006(3) -0.067(4) C16 0.058(4) 0.092(5) 0.058(4) -0.020(4) 0.007(3) -0.050(4) C17 0.047(3) 0.065(4) 0.052(4) -0.012(3) 0.000(3) -0.027(3) C18 0.024(2) 0.059(3) 0.040(3) -0.003(3) 0.001(2) -0.020(2) C19 0.052(3) 0.032(3) 0.043(3) 0.001(2) 0.018(3) -0.007(3) C20 0.059(4) 0.053(4) 0.086(5) 0.022(4) -0.009(4) -0.033(3) C21 0.064(4) 0.048(4) 0.090(5) 0.014(4) -0.010(4) -0.029(3) C22 0.071(4) 0.031(3) 0.048(4) 0.002(3) 0.024(3) -0.016(3) C23 0.146(7) 0.058(4) 0.028(3) 0.013(3) -0.008(4) -0.038(5) C24 0.138(7) 0.048(4) 0.032(3) 0.001(3) 0.000(4) -0.041(4) C25 0.034(3) 0.027(3) 0.069(4) 0.011(3) -0.016(3) -0.011(2) C26 0.041(3) 0.041(3) 0.077(4) 0.019(3) -0.026(3) -0.017(3) C27 0.046(3) 0.056(4) 0.079(4) 0.018(3) -0.030(3) -0.031(3) C28 0.064(4) 0.038(3) 0.072(4) 0.013(3) -0.025(3) -0.031(3) C29 0.059(4) 0.030(3) 0.066(4) 0.013(3) -0.029(3) -0.011(3) C30 0.035(3) 0.035(3) 0.074(4) 0.007(3) -0.022(3) -0.010(2) C31 0.036(3) 0.033(3) 0.042(3) -0.007(2) -0.001(2) -0.012(2) C32 0.065(4) 0.045(3) 0.053(4) -0.019(3) 0.018(3) -0.030(3) C33 0.055(4) 0.047(4) 0.127(7) -0.047(4) 0.044(4) -0.025(3) C34 0.025(3) 0.050(4) 0.177(9) -0.051(5) 0.006(4) -0.006(3) C35 0.045(4) 0.046(4) 0.099(5) -0.024(4) -0.030(4) 0.009(3) C36 0.031(3) 0.038(3) 0.046(3) -0.005(2) -0.007(2) -0.003(2) C37 0.040(3) 0.039(3) 0.069(4) 0.020(3) -0.026(3) -0.024(2) C38 0.050(3) 0.039(3) 0.078(5) 0.014(3) -0.032(3) -0.025(3) C39 0.049(4) 0.037(3) 0.105(6) 0.004(3) -0.044(4) -0.016(3) C40 0.034(3) 0.042(3) 0.117(6) -0.008(4) -0.021(4) -0.014(3) C41 0.050(4) 0.054(4) 0.084(5) 0.019(3) -0.010(3) -0.029(3) C42 0.043(3) 0.053(4) 0.072(4) 0.030(3) -0.025(3) -0.026(3) C43 0.038(3) 0.034(3) 0.039(3) 0.010(2) -0.006(2) -0.009(2) C44 0.048(7) 0.075(8) 0.030(6) -0.003(6) -0.018(5) 0.005(6) C45 0.046(7) 0.078(9) 0.043(7) -0.002(6) -0.017(6) 0.013(6) C46 0.076(6) 0.093(6) 0.074(6) -0.023(4) -0.018(4) -0.003(4) C44' 0.044(6) 0.039(6) 0.043(6) -0.002(5) -0.012(5) -0.006(5) C45' 0.045(7) 0.061(8) 0.050(7) 0.002(6) -0.023(6) -0.009(6) C46' 0.057(8) 0.073(9) 0.061(8) 0.016(7) -0.024(7) -0.007(7) F6 0.077(2) 0.060(2) 0.058(2) 0.0288(17) -0.0293(18) -0.0354(19) F7 0.109(3) 0.135(4) 0.039(2) 0.018(2) -0.022(2) -0.092(3) F8 0.123(4) 0.141(4) 0.057(2) -0.045(3) 0.020(2) -0.082(3) F9 0.073(3) 0.070(3) 0.086(3) -0.036(2) 0.010(2) -0.015(2) F10 0.0370(16) 0.0470(18) 0.0486(19) 0.0013(15) -0.0092(14) 0.0007(14) F11 0.153(5) 0.106(4) 0.206(6) 0.097(4) -0.132(4) -0.097(3) F12 0.175(5) 0.098(3) 0.171(5) 0.051(3) -0.084(4) -0.109(4) F13 0.099(3) 0.0357(18) 0.060(2) 0.0036(16) 0.027(2) -0.0219(18) F14 0.343(9) 0.103(4) 0.081(3) 0.057(3) -0.109(5) -0.124(5) F15 0.395(10) 0.106(4) 0.063(3) 0.039(3) -0.101(4) -0.159(5) F16 0.0438(18) 0.053(2) 0.085(2) 0.0277(18) -0.0314(17) -0.0201(15) F17 0.066(2) 0.074(2) 0.104(3) 0.023(2) -0.044(2) -0.045(2) F18 0.091(3) 0.045(2) 0.104(3) 0.0231(19) -0.038(2) -0.0458(19) F19 0.068(2) 0.0311(17) 0.084(3) 0.0119(16) -0.0326(19) -0.0048(15) F20 0.0359(17) 0.0377(17) 0.099(3) 0.0022(17) -0.0319(17) -0.0069(13) F21 0.138(4) 0.064(2) 0.044(2) 0.0002(18) 0.016(2) -0.059(2) F22 0.095(3) 0.081(3) 0.184(5) -0.070(3) 0.096(3) -0.057(3) F23 0.026(2) 0.082(3) 0.333(8) -0.075(4) -0.013(3) 0.004(2) F24 0.085(3) 0.073(3) 0.152(4) -0.017(3) -0.082(3) 0.018(2) F25 0.0532(19) 0.0535(19) 0.0436(18) 0.0112(15) -0.0042(15) 0.0005(16) F26 0.068(2) 0.069(2) 0.077(3) 0.019(2) -0.046(2) -0.0287(19) F27 0.057(2) 0.061(2) 0.133(4) -0.005(2) -0.059(2) -0.0119(18) F28 0.0364(19) 0.072(3) 0.149(4) -0.028(3) -0.013(2) -0.0182(18) F29 0.058(2) 0.104(3) 0.095(3) 0.015(3) 0.000(2) -0.036(2) F30 0.052(2) 0.093(3) 0.063(2) 0.039(2) -0.0233(18) -0.0316(19) _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 N3 1.904(4) . ? Co1 N5 1.904(4) . ? Co1 N1 1.907(4) . ? Co1 N6 1.911(4) . ? Co1 N4 1.916(4) . ? Co1 N2 1.918(4) . ? Co2 O2 2.056(3) . ? Co2 O2 2.056(3) 2_665 ? Co2 O6 2.074(3) 2_665 ? Co2 O6 2.074(3) . ? Co2 O4 2.085(4) . ? Co2 O4 2.085(4) 2_665 ? S1 C7 1.663(4) . ? S1 C1 1.752(4) . ? S1 C7' 1.822(3) . ? S2 C2 1.748(4) . ? S2 C13 1.768(3) . ? S3 C3 1.747(6) . ? S3 C19 1.767(3) . ? S4 C4 1.740(5) . ? S4 C25 1.765(2) . ? S5 C5 1.750(5) . ? S5 C31 1.752(3) . ? S6 C6 1.732(5) . ? S6 C37 1.765(3) . ? O1 N1 1.358(5) . ? O1 B1 1.518(6) . ? O2 N2 1.300(5) . ? O3 N3 1.371(4) . ? O3 B1 1.521(6) . ? O4 N4 1.298(4) . ? O5 N5 1.370(4) . ? O5 B1 1.499(7) . ? O6 N6 1.298(4) . ? N1 C1 1.298(5) . ? N2 C2 1.312(5) . ? N3 C3 1.282(6) . ? N4 C4 1.302(7) . ? N5 C5 1.290(6) . ? N6 C6 1.315(6) . ? B1 C43 1.567(7) . ? C1 C2 1.445(6) . ? C3 C4 1.460(6) . ? C5 C6 1.457(6) . ? C7 C8 1.3900 . ? C7 C12 1.3900 . ? C8 C9 1.3900 . ? C8 F1 1.4246 . ? C9 F2 1.2774 . ? C9 C10 1.3900 . ? C10 F3 1.2664 . ? C10 C11 1.3900 . ? C11 F4 1.2781 . ? C11 C12 1.3900 . ? C12 F5 1.2771 . ? C7' C8' 1.3900 . ? C7' C12' 1.3900 . ? C8' F1' 1.2269 . ? C8' C9' 1.3900 . ? C9' C10' 1.3900 . ? C9' F2' 1.4345 . ? C10' C11' 1.3900 . ? C10' F3' 1.4100 . ? C11' F4' 1.2981 . ? C11' C12' 1.3900 . ? C12' F5' 1.2930 . ? C13 C14 1.3900 . ? C13 C18 1.3900 . ? C14 F6 1.331(4) . ? C14 C15 1.3900 . ? C15 F7 1.322(4) . ? C15 C16 1.3900 . ? C16 F8 1.321(4) . ? C16 C17 1.3900 . ? C17 F9 1.323(4) . ? C17 C18 1.3900 . ? C18 F10 1.314(3) . ? C19 C20 1.3900 . ? C19 C24 1.3900 . ? C20 F11 1.286(5) . ? C20 C21 1.3900 . ? C21 F12 1.302(5) . ? C21 C22 1.3900 . ? C22 F13 1.327(4) . ? C22 C23 1.3900 . ? C23 F14 1.290(5) . ? C23 C24 1.3900 . ? C24 F15 1.280(5) . ? C25 C26 1.3900 . ? C25 C30 1.3900 . ? C26 F16 1.320(3) . ? C26 C27 1.3900 . ? C27 F17 1.325(4) . ? C27 C28 1.3900 . ? C28 F18 1.318(3) . ? C28 C29 1.3900 . ? C29 F19 1.328(3) . ? C29 C30 1.3900 . ? C30 F20 1.314(3) . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C32 F21 1.308(5) . ? C32 C33 1.3900 . ? C33 F22 1.324(4) . ? C33 C34 1.3900 . ? C34 F23 1.321(4) . ? C34 C35 1.3900 . ? C35 F24 1.323(5) . ? C35 C36 1.3900 . ? C36 F25 1.309(4) . ? C37 C38 1.3900 . ? C37 C42 1.3900 . ? C38 F26 1.306(5) . ? C38 C39 1.3900 . ? C39 F27 1.328(4) . ? C39 C40 1.3900 . ? C40 F28 1.335(4) . ? C40 C41 1.3900 . ? C41 F29 1.323(5) . ? C41 C42 1.3900 . ? C42 F30 1.322(4) . ? C43 C44 1.431(12) . ? C43 H43D 0.9603 . ? C43 H43A 0.9597 . ? C43 H43B 0.9599 . ? C44 C45 1.508(13) . ? C44 H43D 0.4754 . ? C44 H44B 0.9603 . ? C44 H44D 0.9601 . ? C45 C46 1.470(17) . ? C45 H45A 0.9599 . ? C45 H45B 0.9599 . ? C46 H46A 0.9599 . ? C46 H46B 0.9600 . ? C46 H46C 0.9599 . ? C44' C45' 1.544(13) . ? C44' H43B 0.6841 . ? C44' H44A 0.9600 . ? C44' H44C 0.9599 . ? C45' C46' 1.515(15) . ? C45' C46' 1.607(16) 2_574 ? C45' H45C 0.9599 . ? C45' H45D 0.9599 . ? C46' C45' 1.607(16) 2_574 ? C46' H46D 0.9599 . ? C46' H46E 0.9601 . ? C46' H46F 0.9599 . ? 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 N3 Co1 N5 86.69(17) . . ? N3 Co1 N1 85.99(16) . . ? N5 Co1 N1 86.78(16) . . ? N3 Co1 N6 103.72(16) . . ? N5 Co1 N6 81.79(16) . . ? N1 Co1 N6 164.47(18) . . ? N3 Co1 N4 81.67(17) . . ? N5 Co1 N4 163.76(15) . . ? N1 Co1 N4 103.56(17) . . ? N6 Co1 N4 89.98(17) . . ? N3 Co1 N2 163.47(18) . . ? N5 Co1 N2 103.60(16) . . ? N1 Co1 N2 81.78(16) . . ? N6 Co1 N2 90.69(16) . . ? N4 Co1 N2 90.41(16) . . ? O2 Co2 O2 180 . 2_665 ? O2 Co2 O6 88.82(12) . 2_665 ? O2 Co2 O6 91.18(12) 2_665 2_665 ? O2 Co2 O6 91.18(12) . . ? O2 Co2 O6 88.82(12) 2_665 . ? O6 Co2 O6 180 2_665 . ? O2 Co2 O4 90.59(13) . . ? O2 Co2 O4 89.41(13) 2_665 . ? O6 Co2 O4 91.47(14) 2_665 . ? O6 Co2 O4 88.53(14) . . ? O2 Co2 O4 89.41(13) . 2_665 ? O2 Co2 O4 90.59(13) 2_665 2_665 ? O6 Co2 O4 88.53(14) 2_665 2_665 ? O6 Co2 O4 91.47(14) . 2_665 ? O4 Co2 O4 180 . 2_665 ? C7 S1 C1 101.0(2) . . ? C7 S1 C7' 10.23(19) . . ? C1 S1 C7' 103.15(19) . . ? C2 S2 C13 101.50(19) . . ? C3 S3 C19 102.4(2) . . ? C4 S4 C25 101.61(19) . . ? C5 S5 C31 101.81(19) . . ? C6 S6 C37 102.4(2) . . ? N1 O1 B1 111.6(3) . . ? N2 O2 Co2 114.8(3) . . ? N3 O3 B1 111.9(3) . . ? N4 O4 Co2 115.4(3) . . ? N5 O5 B1 111.6(3) . . ? N6 O6 Co2 114.3(2) . . ? C1 N1 O1 119.0(4) . . ? C1 N1 Co1 115.9(3) . . ? O1 N1 Co1 122.2(2) . . ? O2 N2 C2 120.3(3) . . ? O2 N2 Co1 125.0(3) . . ? C2 N2 Co1 114.1(3) . . ? C3 N3 O3 119.9(4) . . ? C3 N3 Co1 115.9(3) . . ? O3 N3 Co1 121.2(3) . . ? O4 N4 C4 120.1(4) . . ? O4 N4 Co1 124.7(3) . . ? C4 N4 Co1 114.7(3) . . ? C5 N5 O5 119.5(4) . . ? C5 N5 Co1 116.3(3) . . ? O5 N5 Co1 121.8(3) . . ? O6 N6 C6 119.9(4) . . ? O6 N6 Co1 124.9(3) . . ? C6 N6 Co1 114.7(3) . . ? O5 B1 O1 109.4(4) . . ? O5 B1 O3 109.0(4) . . ? O1 B1 O3 108.1(4) . . ? O5 B1 C43 111.3(4) . . ? O1 B1 C43 108.5(4) . . ? O3 B1 C43 110.4(4) . . ? N1 C1 C2 113.2(4) . . ? N1 C1 S1 126.7(4) . . ? C2 C1 S1 119.8(3) . . ? N2 C2 C1 114.3(4) . . ? N2 C2 S2 124.2(3) . . ? C1 C2 S2 121.5(3) . . ? N3 C3 C4 113.6(5) . . ? N3 C3 S3 128.0(4) . . ? C4 C3 S3 118.3(4) . . ? N4 C4 C3 113.4(4) . . ? N4 C4 S4 125.7(4) . . ? C3 C4 S4 120.8(4) . . ? N5 C5 C6 113.2(4) . . ? N5 C5 S5 128.4(3) . . ? C6 C5 S5 118.2(4) . . ? N6 C6 C5 113.6(4) . . ? N6 C6 S6 124.1(4) . . ? C5 C6 S6 122.3(4) . . ? C8 C7 C12 120.0 . . ? C8 C7 S1 122.2(2) . . ? C12 C7 S1 117.3(2) . . ? C7 C8 C9 120.0 . . ? C7 C8 F1 115.9 . . ? C9 C8 F1 124.0 . . ? F2 C9 C8 114.1 . . ? F2 C9 C10 125.8 . . ? C8 C9 C10 120.0 . . ? F3 C10 C11 126.7 . . ? F3 C10 C9 113.3 . . ? C11 C10 C9 120.0 . . ? F4 C11 C10 113.8 . . ? F4 C11 C12 126.1 . . ? C10 C11 C12 120.0 . . ? F5 C12 C11 114.6 . . ? F5 C12 C7 125.3 . . ? C11 C12 C7 120.0 . . ? C8' C7' C12' 120.0 . . ? C8' C7' S1 117.25(8) . . ? C12' C7' S1 122.67(8) . . ? F1' C8' C9' 115.2 . . ? F1' C8' C7' 124.8 . . ? C9' C8' C7' 120.0 . . ? C8' C9' C10' 120.0 . . ? C8' C9' F2' 122.7 . . ? C10' C9' F2' 117.3 . . ? C11' C10' C9' 120.0 . . ? C11' C10' F3' 124.6 . . ? C9' C10' F3' 115.3 . . ? F4' C11' C12' 125.6 . . ? F4' C11' C10' 114.4 . . ? C12' C11' C10' 120.0 . . ? F5' C12' C11' 122.3 . . ? F5' C12' C7' 117.7 . . ? C11' C12' C7' 120.0 . . ? C14 C13 C18 120.0 . . ? C14 C13 S2 119.26(8) . . ? C18 C13 S2 120.31(8) . . ? F6 C14 C15 120.33(18) . . ? F6 C14 C13 119.66(18) . . ? C15 C14 C13 120.0 . . ? F7 C15 C14 118.0(3) . . ? F7 C15 C16 122.0(3) . . ? C14 C15 C16 120.0 . . ? F8 C16 C15 118.3(3) . . ? F8 C16 C17 121.7(3) . . ? C15 C16 C17 120.0 . . ? F9 C17 C18 121.5(2) . . ? F9 C17 C16 118.5(2) . . ? C18 C17 C16 120.0 . . ? F10 C18 C17 117.83(17) . . ? F10 C18 C13 122.14(17) . . ? C17 C18 C13 120.0 . . ? C20 C19 C24 120.0 . . ? C20 C19 S3 121.7(2) . . ? C24 C19 S3 118.1(2) . . ? F11 C20 C19 120.8(3) . . ? F11 C20 C21 119.2(3) . . ? C19 C20 C21 120.0 . . ? F12 C21 C20 121.8(3) . . ? F12 C21 C22 118.1(3) . . ? C20 C21 C22 120.0 . . ? F13 C22 C23 119.4(3) . . ? F13 C22 C21 120.6(3) . . ? C23 C22 C21 120.0 . . ? F14 C23 C22 119.3(4) . . ? F14 C23 C24 120.7(4) . . ? C22 C23 C24 120.0 . . ? F15 C24 C23 120.0(3) . . ? F15 C24 C19 120.0(3) . . ? C23 C24 C19 120.0 . . ? C26 C25 C30 120.0 . . ? C26 C25 S4 121.73(18) . . ? C30 C25 S4 118.06(18) . . ? F16 C26 C25 121.9(2) . . ? F16 C26 C27 118.1(2) . . ? C25 C26 C27 120.0 . . ? F17 C27 C28 119.1(3) . . ? F17 C27 C26 120.9(3) . . ? C28 C27 C26 120.0 . . ? F18 C28 C27 120.4(3) . . ? F18 C28 C29 119.6(3) . . ? C27 C28 C29 120.0 . . ? F19 C29 C30 120.5(3) . . ? F19 C29 C28 119.5(3) . . ? C30 C29 C28 120.0 . . ? F20 C30 C29 118.9(2) . . ? F20 C30 C25 121.1(2) . . ? C29 C30 C25 120.0 . . ? C32 C31 C36 120.0 . . ? C32 C31 S5 120.1(2) . . ? C36 C31 S5 119.9(2) . . ? F21 C32 C31 121.8(3) . . ? F21 C32 C33 118.2(3) . . ? C31 C32 C33 120.0 . . ? F22 C33 C32 120.5(4) . . ? F22 C33 C34 119.4(4) . . ? C32 C33 C34 120.0 . . ? F23 C34 C35 120.1(5) . . ? F23 C34 C33 119.9(5) . . ? C35 C34 C33 120.0 . . ? F24 C35 C34 120.4(4) . . ? F24 C35 C36 119.6(4) . . ? C34 C35 C36 120.0 . . ? F25 C36 C35 119.3(3) . . ? F25 C36 C31 120.7(3) . . ? C35 C36 C31 120.0 . . ? C38 C37 C42 120.0 . . ? C38 C37 S6 117.3(2) . . ? C42 C37 S6 122.2(2) . . ? F26 C38 C37 122.3(3) . . ? F26 C38 C39 117.7(3) . . ? C37 C38 C39 120.0 . . ? F27 C39 C40 119.9(3) . . ? F27 C39 C38 120.1(3) . . ? C40 C39 C38 120.0 . . ? F28 C40 C39 120.4(4) . . ? F28 C40 C41 119.6(4) . . ? C39 C40 C41 120.0 . . ? F29 C41 C42 119.7(3) . . ? F29 C41 C40 120.3(3) . . ? C42 C41 C40 120.0 . . ? F30 C42 C41 119.6(3) . . ? F30 C42 C37 120.4(3) . . ? C41 C42 C37 120.0 . . ? C44 C43 B1 111.1(6) . . ? C44 C43 H43D 3.3 . . ? B1 C43 H43D 109.5 . . ? C44 C43 H43A 109.5 . . ? B1 C43 H43A 109.8 . . ? H43D C43 H43A 112.7 . . ? C44 C43 H43B 108.6 . . ? B1 C43 H43B 109.6 . . ? H43D C43 H43B 107.0 . . ? H43A C43 H43B 108.2 . . ? C43 C44 C45 115.8(9) . . ? C43 C44 H43D 6.6 . . ? C45 C44 H43D 118.9 . . ? C43 C44 H44B 107.7 . . ? C45 C44 H44B 108.7 . . ? H43D C44 H44B 110.7 . . ? C43 C44 H44D 108.5 . . ? C45 C44 H44D 108.3 . . ? H43D C44 H44D 101.9 . . ? H44B C44 H44D 107.6 . . ? C46 C45 C44 112.0(11) . . ? C46 C45 H45A 108.0 . . ? C44 C45 H45A 109.1 . . ? C46 C45 H45B 110.0 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 108.1 . . ? C45 C46 H46A 110.6 . . ? C45 C46 H46B 109.9 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 107.9 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C45' C44' H43B 115.4 . . ? C45' C44' H44A 110.0 . . ? H43B C44' H44A 84.2 . . ? C45' C44' H44C 109.9 . . ? H43B C44' H44C 124.1 . . ? H44A C44' H44C 109.5 . . ? C46' C45' C44' 114.4(9) . . ? C46' C45' C46' 86.6(9) . 2_574 ? C44' C45' C46' 125.0(11) . 2_574 ? C46' C45' H45C 109.4 . . ? C44' C45' H45C 107.9 . . ? C46' C45' H45C 23.5 2_574 . ? C46' C45' H45D 108.0 . . ? C44' C45' H45D 109.2 . . ? C46' C45' H45D 111.0 2_574 . ? H45C C45' H45D 107.7 . . ? C45' C46' C45' 93.4(9) . 2_574 ? C45' C46' H46D 109.7 . . ? C45' C46' H46D 53.3 2_574 . ? C45' C46' H46E 108.6 . . ? C45' C46' H46E 67.7 2_574 . ? H46D C46' H46E 109.5 . . ? C45' C46' H46F 110.0 . . ? C45' C46' H46F 155.5 2_574 . ? H46D C46' H46F 109.5 . . ? H46E C46' H46F 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 O2 Co2 O2 N2 123(100) 2_665 . . . ? O6 Co2 O2 N2 -114.4(3) 2_665 . . . ? O6 Co2 O2 N2 65.6(3) . . . . ? O4 Co2 O2 N2 -23.0(3) . . . . ? O4 Co2 O2 N2 157.0(3) 2_665 . . . ? O2 Co2 O4 N4 65.6(3) . . . . ? O2 Co2 O4 N4 -114.4(3) 2_665 . . . ? O6 Co2 O4 N4 154.4(3) 2_665 . . . ? O6 Co2 O4 N4 -25.6(3) . . . . ? O4 Co2 O4 N4 155(100) 2_665 . . . ? O2 Co2 O6 N6 -21.9(4) . . . . ? O2 Co2 O6 N6 158.1(4) 2_665 . . . ? O6 Co2 O6 N6 -144(100) 2_665 . . . ? O4 Co2 O6 N6 68.7(4) . . . . ? O4 Co2 O6 N6 -111.3(4) 2_665 . . . ? B1 O1 N1 C1 134.4(4) . . . . ? B1 O1 N1 Co1 -25.4(5) . . . . ? N3 Co1 N1 C1 169.9(4) . . . . ? N5 Co1 N1 C1 -103.2(4) . . . . ? N6 Co1 N1 C1 -60.6(7) . . . . ? N4 Co1 N1 C1 89.5(4) . . . . ? N2 Co1 N1 C1 1.1(3) . . . . ? N3 Co1 N1 O1 -29.6(3) . . . . ? N5 Co1 N1 O1 57.3(3) . . . . ? N6 Co1 N1 O1 99.9(6) . . . . ? N4 Co1 N1 O1 -110.0(3) . . . . ? N2 Co1 N1 O1 161.5(4) . . . . ? Co2 O2 N2 C2 128.2(4) . . . . ? Co2 O2 N2 Co1 -42.3(4) . . . . ? N3 Co1 N2 O2 132.8(5) . . . . ? N5 Co1 N2 O2 -99.9(4) . . . . ? N1 Co1 N2 O2 175.4(4) . . . . ? N6 Co1 N2 O2 -18.2(4) . . . . ? N4 Co1 N2 O2 71.8(4) . . . . ? N3 Co1 N2 C2 -38.2(7) . . . . ? N5 Co1 N2 C2 89.1(4) . . . . ? N1 Co1 N2 C2 4.4(3) . . . . ? N6 Co1 N2 C2 170.8(3) . . . . ? N4 Co1 N2 C2 -99.2(3) . . . . ? B1 O3 N3 C3 133.3(5) . . . . ? B1 O3 N3 Co1 -26.3(5) . . . . ? N5 Co1 N3 C3 171.8(4) . . . . ? N1 Co1 N3 C3 -101.2(4) . . . . ? N6 Co1 N3 C3 91.1(4) . . . . ? N4 Co1 N3 C3 3.1(4) . . . . ? N2 Co1 N3 C3 -59.0(7) . . . . ? N5 Co1 N3 O3 -27.9(3) . . . . ? N1 Co1 N3 O3 59.1(3) . . . . ? N6 Co1 N3 O3 -108.6(3) . . . . ? N4 Co1 N3 O3 163.4(4) . . . . ? N2 Co1 N3 O3 101.3(6) . . . . ? Co2 O4 N4 C4 131.4(4) . . . . ? Co2 O4 N4 Co1 -40.2(4) . . . . ? N3 Co1 N4 O4 174.5(4) . . . . ? N5 Co1 N4 O4 129.8(6) . . . . ? N1 Co1 N4 O4 -101.8(3) . . . . ? N6 Co1 N4 O4 70.6(3) . . . . ? N2 Co1 N4 O4 -20.1(3) . . . . ? N3 Co1 N4 C4 2.5(4) . . . . ? N5 Co1 N4 C4 -42.2(8) . . . . ? N1 Co1 N4 C4 86.3(4) . . . . ? N6 Co1 N4 C4 -101.4(4) . . . . ? N2 Co1 N4 C4 167.9(4) . . . . ? B1 O5 N5 C5 135.0(4) . . . . ? B1 O5 N5 Co1 -26.3(4) . . . . ? N3 Co1 N5 C5 -103.3(4) . . . . ? N1 Co1 N5 C5 170.6(4) . . . . ? N6 Co1 N5 C5 1.1(3) . . . . ? N4 Co1 N5 C5 -59.1(8) . . . . ? N2 Co1 N5 C5 89.8(4) . . . . ? N3 Co1 N5 O5 58.6(3) . . . . ? N1 Co1 N5 O5 -27.5(3) . . . . ? N6 Co1 N5 O5 163.0(3) . . . . ? N4 Co1 N5 O5 102.8(7) . . . . ? N2 Co1 N5 O5 -108.3(3) . . . . ? Co2 O6 N6 C6 127.5(4) . . . . ? Co2 O6 N6 Co1 -43.7(5) . . . . ? N3 Co1 N6 O6 -100.5(4) . . . . ? N5 Co1 N6 O6 174.9(4) . . . . ? N1 Co1 N6 O6 131.9(5) . . . . ? N4 Co1 N6 O6 -19.1(4) . . . . ? N2 Co1 N6 O6 71.3(4) . . . . ? N3 Co1 N6 C6 87.9(4) . . . . ? N5 Co1 N6 C6 3.3(3) . . . . ? N1 Co1 N6 C6 -39.7(7) . . . . ? N4 Co1 N6 C6 169.3(3) . . . . ? N2 Co1 N6 C6 -100.3(3) . . . . ? N5 O5 B1 O1 73.7(4) . . . . ? N5 O5 B1 O3 -44.3(4) . . . . ? N5 O5 B1 C43 -166.4(3) . . . . ? N1 O1 B1 O5 -45.0(5) . . . . ? N1 O1 B1 O3 73.6(5) . . . . ? N1 O1 B1 C43 -166.6(4) . . . . ? N3 O3 B1 O5 74.0(5) . . . . ? N3 O3 B1 O1 -44.8(5) . . . . ? N3 O3 B1 C43 -163.4(4) . . . . ? O1 N1 C1 C2 -167.0(4) . . . . ? Co1 N1 C1 C2 -5.9(5) . . . . ? O1 N1 C1 S1 6.0(7) . . . . ? Co1 N1 C1 S1 167.1(3) . . . . ? C7 S1 C1 N1 35.0(5) . . . . ? C7' S1 C1 N1 45.2(5) . . . . ? C7 S1 C1 C2 -152.5(4) . . . . ? C7' S1 C1 C2 -142.2(4) . . . . ? O2 N2 C2 C1 179.8(4) . . . . ? Co1 N2 C2 C1 -8.7(5) . . . . ? O2 N2 C2 S2 -1.5(7) . . . . ? Co1 N2 C2 S2 170.0(3) . . . . ? N1 C1 C2 N2 9.6(6) . . . . ? S1 C1 C2 N2 -163.9(3) . . . . ? N1 C1 C2 S2 -169.1(3) . . . . ? S1 C1 C2 S2 17.4(6) . . . . ? C13 S2 C2 N2 51.8(4) . . . . ? C13 S2 C2 C1 -129.6(4) . . . . ? O3 N3 C3 C4 -168.0(4) . . . . ? Co1 N3 C3 C4 -7.5(6) . . . . ? O3 N3 C3 S3 7.7(7) . . . . ? Co1 N3 C3 S3 168.3(3) . . . . ? C19 S3 C3 N3 35.6(5) . . . . ? C19 S3 C3 C4 -148.9(4) . . . . ? O4 N4 C4 C3 -179.3(4) . . . . ? Co1 N4 C4 C3 -6.9(6) . . . . ? O4 N4 C4 S4 2.5(7) . . . . ? Co1 N4 C4 S4 174.9(3) . . . . ? N3 C3 C4 N4 9.4(7) . . . . ? S3 C3 C4 N4 -166.8(4) . . . . ? N3 C3 C4 S4 -172.3(4) . . . . ? S3 C3 C4 S4 11.5(6) . . . . ? C25 S4 C4 N4 47.3(5) . . . . ? C25 S4 C4 C3 -130.8(4) . . . . ? O5 N5 C5 C6 -167.2(4) . . . . ? Co1 N5 C5 C6 -4.9(5) . . . . ? O5 N5 C5 S5 8.6(7) . . . . ? Co1 N5 C5 S5 170.9(3) . . . . ? C31 S5 C5 N5 33.6(5) . . . . ? C31 S5 C5 C6 -150.8(4) . . . . ? O6 N6 C6 C5 -178.7(4) . . . . ? Co1 N6 C6 C5 -6.7(5) . . . . ? O6 N6 C6 S6 0.1(6) . . . . ? Co1 N6 C6 S6 172.2(3) . . . . ? N5 C5 C6 N6 7.5(6) . . . . ? S5 C5 C6 N6 -168.7(3) . . . . ? N5 C5 C6 S6 -171.4(3) . . . . ? S5 C5 C6 S6 12.4(6) . . . . ? C37 S6 C6 N6 58.3(4) . . . . ? C37 S6 C6 C5 -122.9(4) . . . . ? C1 S1 C7 C8 70.3(3) . . . . ? C7' S1 C7 C8 -32.7(10) . . . . ? C1 S1 C7 C12 -117.8(2) . . . . ? C7' S1 C7 C12 139.2(13) . . . . ? C12 C7 C8 C9 0.0 . . . . ? S1 C7 C8 C9 171.7(4) . . . . ? C12 C7 C8 F1 -176.8 . . . . ? S1 C7 C8 F1 -5.1(3) . . . . ? C7 C8 C9 F2 178.4 . . . . ? F1 C8 C9 F2 -5.0 . . . . ? C7 C8 C9 C10 0.0 . . . . ? F1 C8 C9 C10 176.6 . . . . ? F2 C9 C10 F3 0.7 . . . . ? C8 C9 C10 F3 178.9 . . . . ? F2 C9 C10 C11 -178.2 . . . . ? C8 C9 C10 C11 0.0 . . . . ? F3 C10 C11 F4 4.0 . . . . ? C9 C10 C11 F4 -177.2 . . . . ? F3 C10 C11 C12 -178.8 . . . . ? C9 C10 C11 C12 0.0 . . . . ? F4 C11 C12 F5 -1.7 . . . . ? C10 C11 C12 F5 -178.5 . . . . ? F4 C11 C12 C7 176.9 . . . . ? C10 C11 C12 C7 0.0 . . . . ? C8 C7 C12 F5 178.4 . . . . ? S1 C7 C12 F5 6.3(3) . . . . ? C8 C7 C12 C11 0.0 . . . . ? S1 C7 C12 C11 -172.1(3) . . . . ? C7 S1 C7' C8' 144.8(12) . . . . ? C1 S1 C7' C8' 65.63(18) . . . . ? C7 S1 C7' C12' -38.6(11) . . . . ? C1 S1 C7' C12' -117.77(16) . . . . ? C12' C7' C8' F1' 179.4 . . . . ? S1 C7' C8' F1' -3.91(9) . . . . ? C12' C7' C8' C9' 0.0 . . . . ? S1 C7' C8' C9' 176.70(9) . . . . ? F1' C8' C9' C10' -179.5 . . . . ? C7' C8' C9' C10' 0.0 . . . . ? F1' C8' C9' F2' 3.4 . . . . ? C7' C8' C9' F2' -177.2 . . . . ? C8' C9' C10' C11' 0.0 . . . . ? F2' C9' C10' C11' 177.3 . . . . ? C8' C9' C10' F3' -177.5 . . . . ? F2' C9' C10' F3' -0.2 . . . . ? C9' C10' C11' F4' -180.0 . . . . ? F3' C10' C11' F4' -2.7 . . . . ? C9' C10' C11' C12' 0.0 . . . . ? F3' C10' C11' C12' 177.3 . . . . ? F4' C11' C12' F5' 1.9 . . . . ? C10' C11' C12' F5' -178.0 . . . . ? F4' C11' C12' C7' 180.0 . . . . ? C10' C11' C12' C7' 0.0 . . . . ? C8' C7' C12' F5' 178.1 . . . . ? S1 C7' C12' F5' 1.61(9) . . . . ? C8' C7' C12' C11' 0.0 . . . . ? S1 C7' C12' C11' -176.51(9) . . . . ? C2 S2 C13 C14 -133.87(15) . . . . ? C2 S2 C13 C18 53.64(19) . . . . ? C18 C13 C14 F6 179.3(2) . . . . ? S2 C13 C14 F6 6.8(2) . . . . ? C18 C13 C14 C15 0.0 . . . . ? S2 C13 C14 C15 -172.51(9) . . . . ? F6 C14 C15 F7 -1.1(2) . . . . ? C13 C14 C15 F7 178.2(2) . . . . ? F6 C14 C15 C16 -179.3(2) . . . . ? C13 C14 C15 C16 0.0 . . . . ? F7 C15 C16 F8 1.1(3) . . . . ? C14 C15 C16 F8 179.3(2) . . . . ? F7 C15 C16 C17 -178.2(2) . . . . ? C14 C15 C16 C17 0.0 . . . . ? F8 C16 C17 F9 3.1(3) . . . . ? C15 C16 C17 F9 -177.6(3) . . . . ? F8 C16 C17 C18 -179.2(3) . . . . ? C15 C16 C17 C18 0.0 . . . . ? F9 C17 C18 F10 -0.4(3) . . . . ? C16 C17 C18 F10 -177.9(2) . . . . ? F9 C17 C18 C13 177.6(3) . . . . ? C16 C17 C18 C13 0.0 . . . . ? C14 C13 C18 F10 177.8(2) . . . . ? S2 C13 C18 F10 -9.7(2) . . . . ? C14 C13 C18 C17 0.0 . . . . ? S2 C13 C18 C17 172.43(9) . . . . ? C3 S3 C19 C20 61.8(3) . . . . ? C3 S3 C19 C24 -123.2(3) . . . . ? C24 C19 C20 F11 178.1(6) . . . . ? S3 C19 C20 F11 -7.0(5) . . . . ? C24 C19 C20 C21 0.0 . . . . ? S3 C19 C20 C21 174.9(3) . . . . ? F11 C20 C21 F12 -0.9(6) . . . . ? C19 C20 C21 F12 177.3(6) . . . . ? F11 C20 C21 C22 -178.1(6) . . . . ? C19 C20 C21 C22 0.0 . . . . ? F12 C21 C22 F13 2.4(5) . . . . ? C20 C21 C22 F13 179.7(4) . . . . ? F12 C21 C22 C23 -177.4(5) . . . . ? C20 C21 C22 C23 0.0 . . . . ? F13 C22 C23 F14 1.3(6) . . . . ? C21 C22 C23 F14 -178.9(6) . . . . ? F13 C22 C23 C24 -179.7(4) . . . . ? C21 C22 C23 C24 0.0 . . . . ? F14 C23 C24 F15 0.2(7) . . . . ? C22 C23 C24 F15 -178.7(6) . . . . ? F14 C23 C24 C19 178.9(6) . . . . ? C22 C23 C24 C19 0.0 . . . . ? C20 C19 C24 F15 178.7(6) . . . . ? S3 C19 C24 F15 3.7(6) . . . . ? C20 C19 C24 C23 0.0 . . . . ? S3 C19 C24 C23 -175.1(3) . . . . ? C4 S4 C25 C26 48.5(3) . . . . ? C4 S4 C25 C30 -136.8(3) . . . . ? C30 C25 C26 F16 -178.2(5) . . . . ? S4 C25 C26 F16 -3.7(4) . . . . ? C30 C25 C26 C27 0.0 . . . . ? S4 C25 C26 C27 174.5(3) . . . . ? F16 C26 C27 F17 -2.5(5) . . . . ? C25 C26 C27 F17 179.3(5) . . . . ? F16 C26 C27 C28 178.3(4) . . . . ? C25 C26 C27 C28 0.0 . . . . ? F17 C27 C28 F18 -1.5(5) . . . . ? C26 C27 C28 F18 177.8(5) . . . . ? F17 C27 C28 C29 -179.3(5) . . . . ? C26 C27 C28 C29 0.0 . . . . ? F18 C28 C29 F19 1.2(5) . . . . ? C27 C28 C29 F19 179.0(4) . . . . ? F18 C28 C29 C30 -177.8(5) . . . . ? C27 C28 C29 C30 0.0 . . . . ? F19 C29 C30 F20 -0.4(5) . . . . ? C28 C29 C30 F20 178.6(4) . . . . ? F19 C29 C30 C25 -179.0(4) . . . . ? C28 C29 C30 C25 0.0 . . . . ? C26 C25 C30 F20 -178.6(4) . . . . ? S4 C25 C30 F20 6.7(4) . . . . ? C26 C25 C30 C29 0.0 . . . . ? S4 C25 C30 C29 -174.7(3) . . . . ? C5 S5 C31 C32 63.2(3) . . . . ? C5 S5 C31 C36 -118.1(3) . . . . ? C36 C31 C32 F21 179.6(4) . . . . ? S5 C31 C32 F21 -1.7(4) . . . . ? C36 C31 C32 C33 0.0 . . . . ? S5 C31 C32 C33 178.7(3) . . . . ? F21 C32 C33 F22 1.8(4) . . . . ? C31 C32 C33 F22 -178.6(4) . . . . ? F21 C32 C33 C34 -179.6(4) . . . . ? C31 C32 C33 C34 0.0 . . . . ? F22 C33 C34 F23 -2.4(4) . . . . ? C32 C33 C34 F23 179.0(4) . . . . ? F22 C33 C34 C35 178.6(4) . . . . ? C32 C33 C34 C35 0.0 . . . . ? F23 C34 C35 F24 0.7(5) . . . . ? C33 C34 C35 F24 179.7(4) . . . . ? F23 C34 C35 C36 -179.0(4) . . . . ? C33 C34 C35 C36 0.0 . . . . ? F24 C35 C36 F25 0.4(4) . . . . ? C34 C35 C36 F25 -179.8(4) . . . . ? F24 C35 C36 C31 -179.7(4) . . . . ? C34 C35 C36 C31 0.0 . . . . ? C32 C31 C36 F25 179.8(4) . . . . ? S5 C31 C36 F25 1.1(4) . . . . ? C32 C31 C36 C35 0.0 . . . . ? S5 C31 C36 C35 -178.7(3) . . . . ? C6 S6 C37 C38 -135.6(2) . . . . ? C6 S6 C37 C42 51.9(3) . . . . ? C42 C37 C38 F26 -178.6(4) . . . . ? S6 C37 C38 F26 8.6(4) . . . . ? C42 C37 C38 C39 0.0 . . . . ? S6 C37 C38 C39 -172.7(3) . . . . ? F26 C38 C39 F27 -1.6(4) . . . . ? C37 C38 C39 F27 179.7(4) . . . . ? F26 C38 C39 C40 178.7(4) . . . . ? C37 C38 C39 C40 0.0 . . . . ? F27 C39 C40 F28 -0.6(4) . . . . ? C38 C39 C40 F28 179.1(4) . . . . ? F27 C39 C40 C41 -179.7(4) . . . . ? C38 C39 C40 C41 0.0 . . . . ? F28 C40 C41 F29 0.0(4) . . . . ? C39 C40 C41 F29 179.1(4) . . . . ? F28 C40 C41 C42 -179.1(4) . . . . ? C39 C40 C41 C42 0.0 . . . . ? F29 C41 C42 F30 -0.6(4) . . . . ? C40 C41 C42 F30 178.5(4) . . . . ? F29 C41 C42 C37 -179.1(4) . . . . ? C40 C41 C42 C37 0.0 . . . . ? C38 C37 C42 F30 -178.5(4) . . . . ? S6 C37 C42 F30 -6.1(4) . . . . ? C38 C37 C42 C41 0.0 . . . . ? S6 C37 C42 C41 172.4(3) . . . . ? O5 B1 C43 C44 176.7(6) . . . . ? O1 B1 C43 C44 -62.9(8) . . . . ? O3 B1 C43 C44 55.5(8) . . . . ? B1 C43 C44 C45 -179.7(9) . . . . ? C43 C44 C45 C46 178.4(11) . . . . ? C44' C45' C46' C45' -127.1(13) . . . 2_574 ? C46' C45' C46' C45' 0.000(1) 2_574 . . 2_574 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.994 _refine_diff_density_min -0.909 _refine_diff_density_rms 0.091 _publ_section_references ; Bruker (2005). APEX2 softwarwe package, Bruker AXS Inc., 5465, East Cheryl Parkway, Madison, WI 5317. Sheldrick G.M. (1998). SADABS v.2.01, Bruker/Siemens Area Detector Absorption Correction Program, Bruker AXS, Madison, Wisconsin, USA. Sheldrick G.M. (2008). G.M. Sheldrick, Acta Cryst. A64 (2008) 112. ;