# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email vologzhanina@mail.ru _publ_contact_author_name 'Vologzhanina Anna V.' loop_ _publ_author_name 'Yan Z. Voloshin' 'Alexander S. Belov' 'Anna V. Vologzhanina' 'Grigory G. Aleksandrov' ; A.V.Dolganov ; 'Valentin V. Novikov' 'Oleg A. Varzatskii' 'Yurii N. Bubnov' data_ab107 _database_code_depnum_ccdc_archive 'CCDC 860524' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H20 B2 Cl2 Co F2 N6 O6, C7 H16 ' _chemical_formula_sum 'C37 H36 B2 Cl2 Co F2 N6 O6' _chemical_formula_weight 850.17 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' Co Co 0.3494 0.9721 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.5294(11) _cell_length_b 17.7456(15) _cell_length_c 16.3800(13) _cell_angle_alpha 90.00 _cell_angle_beta 94.896(2) _cell_angle_gamma 90.00 _cell_volume 3918.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 489 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 25.64 _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.190 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.120 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.441 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1748 _exptl_absorpt_coefficient_mu 0.637 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker 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 41408 _diffrn_reflns_av_R_equivalents 0.0921 _diffrn_reflns_av_sigmaI/netI 0.1162 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.34 _diffrn_reflns_theta_max 27.50 _reflns_number_total 8964 _reflns_number_gt 4658 _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 ; In order to achieve appropriate geometry of disordered fragments, some C-C distances in the structure of iso-octane were fixed at 1.5 %A. 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^)+(0.0110P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8964 _refine_ls_number_parameters 506 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1187 _refine_ls_R_factor_gt 0.0485 _refine_ls_wR_factor_ref 0.0782 _refine_ls_wR_factor_gt 0.0703 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_restrained_S_all 1.006 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.27274(3) 0.12668(2) 0.00506(3) 0.01424(11) Uani 1 1 d . . . Cl1 Cl 0.59688(7) 0.09436(5) -0.05760(6) 0.0336(3) Uani 1 1 d . . . Cl2 Cl 0.58022(7) 0.07658(6) 0.13859(6) 0.0349(3) Uani 1 1 d . . . F1 F 0.30448(13) 0.14099(10) -0.25851(10) 0.0215(5) Uani 1 1 d . . . F2 F 0.26698(13) 0.11147(10) 0.27152(10) 0.0244(5) Uani 1 1 d . . . O1 O 0.40152(15) 0.11533(12) -0.14011(12) 0.0209(6) Uani 1 1 d . . . O2 O 0.38351(16) 0.11569(12) 0.17759(12) 0.0222(6) Uani 1 1 d . . . O3 O 0.22696(15) 0.07488(12) -0.16171(12) 0.0173(5) Uani 1 1 d . . . O4 O 0.22577(16) 0.04904(12) 0.15026(12) 0.0194(6) Uani 1 1 d . . . O5 O 0.26734(15) 0.20946(11) -0.14617(12) 0.0165(5) Uani 1 1 d . . . O6 O 0.22612(16) 0.18683(12) 0.16122(12) 0.0199(6) Uani 1 1 d . . . N1 N 0.4030(2) 0.10972(14) -0.05732(15) 0.0197(7) Uani 1 1 d . . . N2 N 0.3958(2) 0.11832(15) 0.09598(15) 0.0187(6) Uani 1 1 d . . . N3 N 0.21670(19) 0.06272(15) -0.08002(15) 0.0152(6) Uani 1 1 d . . . N4 N 0.22342(19) 0.04747(14) 0.06679(16) 0.0160(7) Uani 1 1 d . . . N5 N 0.25597(18) 0.21176(14) -0.06413(15) 0.0134(6) Uani 1 1 d . . . N6 N 0.22606(19) 0.19855(15) 0.07874(15) 0.0167(7) Uani 1 1 d . . . C1 C 0.4863(2) 0.10139(18) -0.0158(2) 0.0191(8) Uani 1 1 d . . . C2 C 0.4816(2) 0.10098(18) 0.0734(2) 0.0200(8) Uani 1 1 d . . . C3 C 0.1762(2) -0.00103(17) -0.05996(19) 0.0135(7) Uani 1 1 d . . . C4 C 0.1771(2) -0.00955(18) 0.02885(19) 0.0146(8) Uani 1 1 d . . . C5 C 0.2177(2) 0.27321(17) -0.03542(18) 0.0124(7) Uani 1 1 d . . . C6 C 0.2054(2) 0.26632(17) 0.05138(19) 0.0131(7) Uani 1 1 d . . . C7 C 0.1355(2) -0.05772(18) -0.12017(19) 0.0158(8) Uani 1 1 d . . . C8 C 0.0584(2) -0.03750(19) -0.17896(19) 0.0204(8) Uani 1 1 d . . . H8A H 0.0344 0.0128 -0.1815 0.024 Uiso 1 1 calc R . . C9 C 0.0175(3) -0.0908(2) -0.2331(2) 0.0259(9) Uani 1 1 d . . . H9A H -0.0364 -0.0777 -0.2714 0.031 Uiso 1 1 calc R . . C10 C 0.0547(3) -0.1634(2) -0.2316(2) 0.0272(9) Uani 1 1 d . . . H10A H 0.0276 -0.1997 -0.2699 0.033 Uiso 1 1 calc R . . C11 C 0.1314(3) -0.18327(19) -0.1742(2) 0.0266(9) Uani 1 1 d . . . H11A H 0.1570 -0.2331 -0.1735 0.032 Uiso 1 1 calc R . . C12 C 0.1711(2) -0.13087(18) -0.11784(18) 0.0188(8) Uani 1 1 d . . . H12A H 0.2226 -0.1451 -0.0777 0.023 Uiso 1 1 calc R . . C13 C 0.1326(2) -0.07344(17) 0.06999(19) 0.0153(8) Uani 1 1 d . . . C14 C 0.0430(2) -0.10360(18) 0.0383(2) 0.0200(8) Uani 1 1 d . . . H14A H 0.0088 -0.0823 -0.0093 0.024 Uiso 1 1 calc R . . C15 C 0.0032(2) -0.16532(19) 0.0765(2) 0.0254(9) Uani 1 1 d . . . H15A H -0.0588 -0.1855 0.0552 0.031 Uiso 1 1 calc R . . C16 C 0.0526(3) -0.1977(2) 0.1450(2) 0.0296(10) Uani 1 1 d . . . H16A H 0.0255 -0.2404 0.1699 0.036 Uiso 1 1 calc R . . C17 C 0.1414(3) -0.16768(19) 0.1771(2) 0.0268(9) Uani 1 1 d . . . H17A H 0.1751 -0.1892 0.2248 0.032 Uiso 1 1 calc R . . C18 C 0.1816(2) -0.10620(17) 0.13987(19) 0.0176(8) Uani 1 1 d . . . H18A H 0.2431 -0.0860 0.1620 0.021 Uiso 1 1 calc R . . C19 C 0.1881(2) 0.34079(17) -0.08297(18) 0.0132(7) Uani 1 1 d . . . C20 C 0.2512(2) 0.37580(19) -0.13441(17) 0.0189(8) Uani 1 1 d . . . H20A H 0.3134 0.3535 -0.1425 0.023 Uiso 1 1 calc R . . C21 C 0.2244(3) 0.44232(19) -0.17355(19) 0.0229(9) Uani 1 1 d . . . H21A H 0.2681 0.4657 -0.2083 0.027 Uiso 1 1 calc R . . C22 C 0.1339(3) 0.47489(19) -0.1622(2) 0.0276(9) Uani 1 1 d . . . H22A H 0.1157 0.5212 -0.1885 0.033 Uiso 1 1 calc R . . C23 C 0.0691(3) 0.43981(19) -0.1123(2) 0.0272(9) Uani 1 1 d . . . H23A H 0.0062 0.4615 -0.1054 0.033 Uiso 1 1 calc R . . C24 C 0.0967(2) 0.37385(19) -0.07322(18) 0.0186(8) Uani 1 1 d . . . H24A H 0.0526 0.3503 -0.0389 0.022 Uiso 1 1 calc R . . C25 C 0.1759(2) 0.32862(18) 0.10447(19) 0.0142(8) Uani 1 1 d . . . C26 C 0.2222(2) 0.39879(18) 0.10249(19) 0.0194(8) Uani 1 1 d . . . H26A H 0.2732 0.4070 0.0670 0.023 Uiso 1 1 calc R . . C27 C 0.1939(3) 0.45600(19) 0.1520(2) 0.0241(9) Uani 1 1 d . . . H27A H 0.2252 0.5038 0.1504 0.029 Uiso 1 1 calc R . . C28 C 0.1201(3) 0.4444(2) 0.2042(2) 0.0243(9) Uani 1 1 d . . . H28A H 0.1016 0.4841 0.2386 0.029 Uiso 1 1 calc R . . C29 C 0.0733(2) 0.3758(2) 0.20657(19) 0.0266(9) Uani 1 1 d . . . H29A H 0.0224 0.3684 0.2423 0.032 Uiso 1 1 calc R . . C30 C 0.1005(2) 0.31694(19) 0.15678(19) 0.0202(8) Uani 1 1 d . . . H30A H 0.0682 0.2695 0.1582 0.024 Uiso 1 1 calc R . . B1 B 0.2990(3) 0.1351(2) -0.1757(2) 0.0197(9) Uani 1 1 d . . . B2 B 0.2755(3) 0.1166(2) 0.1897(2) 0.0194(9) Uani 1 1 d . . . C3S C 0.1503(3) 0.1313(3) 0.5507(3) 0.0865(18) Uani 1 1 d D . . H3SA H 0.2001 0.1183 0.5964 0.104 Uiso 1 1 calc R A 1 H3SB H 0.1338 0.0837 0.5212 0.104 Uiso 1 1 calc R A 1 C4S C 0.2004(4) 0.1767(3) 0.4962(4) 0.0811(18) Uani 1 1 d . . . H4SA H 0.2034 0.2261 0.5259 0.097 Uiso 1 1 calc R . . C5S C 0.3112(3) 0.1560(3) 0.4995(3) 0.0883(19) Uani 1 1 d . . . H5SA H 0.3405 0.1591 0.5562 0.132 Uiso 1 1 calc R B . H5SB H 0.3454 0.1911 0.4652 0.132 Uiso 1 1 calc R . . H5SC H 0.3182 0.1045 0.4791 0.132 Uiso 1 1 calc R . . C6S C -0.0246(3) 0.1836(3) 0.5291(3) 0.104(2) Uani 1 1 d D . . H6SA H -0.0798 0.1983 0.5587 0.156 Uiso 1 1 d R B . H6SB H -0.0014 0.2264 0.5004 0.156 Uiso 1 1 d R . . H6SC H -0.0451 0.1447 0.4906 0.156 Uiso 1 1 d R . . C7S C 0.1581(4) 0.1995(3) 0.4158(3) 0.103(2) Uani 1 1 d . . . H7SA H 0.0898 0.2167 0.4194 0.155 Uiso 1 1 calc R B . H7SB H 0.1583 0.1566 0.3782 0.155 Uiso 1 1 calc R . . H7SC H 0.1976 0.2407 0.3954 0.155 Uiso 1 1 calc R . . C1SA C 0.0789(6) 0.2145(4) 0.6539(5) 0.0370(14) Uiso 0.45 1 d PD B 1 H1SA H 0.0170 0.2300 0.6760 0.055 Uiso 0.45 1 calc PR B 1 H1SB H 0.1092 0.2581 0.6289 0.055 Uiso 0.45 1 calc PR B 1 H1SC H 0.1248 0.1946 0.6982 0.055 Uiso 0.45 1 calc PR B 1 C2SA C 0.0571(5) 0.1545(6) 0.5901(4) 0.0746(17) Uiso 0.45 1 d PD B 1 H2SA H 0.0313 0.1093 0.6178 0.090 Uiso 0.45 1 calc PR B 1 C1SB C 0.0209(5) 0.0861(4) 0.6422(4) 0.0370(14) Uiso 0.55 1 d PD B 2 H1SD H -0.0347 0.1054 0.6707 0.055 Uiso 0.55 1 calc PR B 2 H1SE H 0.0765 0.0742 0.6824 0.055 Uiso 0.55 1 calc PR B 2 H1SF H 0.0001 0.0405 0.6117 0.055 Uiso 0.55 1 calc PR B 2 C2SB C 0.0522(4) 0.1441(5) 0.5845(4) 0.0746(17) Uiso 0.55 1 d PD B 2 H2SB H 0.0707 0.1857 0.6240 0.090 Uiso 0.55 1 calc PR B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0173(2) 0.0112(2) 0.0142(2) -0.0002(2) 0.00109(19) 0.0007(2) Cl1 0.0181(5) 0.0440(6) 0.0396(6) 0.0019(5) 0.0068(4) 0.0048(5) Cl2 0.0244(6) 0.0432(6) 0.0351(6) 0.0047(5) -0.0089(4) 0.0065(5) F1 0.0342(12) 0.0178(11) 0.0132(10) -0.0009(8) 0.0057(9) 0.0006(9) F2 0.0422(13) 0.0159(12) 0.0150(11) 0.0014(9) 0.0024(9) 0.0013(10) O1 0.0239(14) 0.0243(14) 0.0150(12) 0.0024(11) 0.0040(10) 0.0040(11) O2 0.0262(14) 0.0234(15) 0.0165(13) 0.0009(11) -0.0019(10) -0.0029(12) O3 0.0247(14) 0.0178(13) 0.0098(12) -0.0016(10) 0.0036(10) -0.0029(11) O4 0.0330(15) 0.0157(13) 0.0093(13) 0.0003(10) 0.0015(11) -0.0038(11) O5 0.0245(14) 0.0141(13) 0.0114(12) -0.0036(10) 0.0042(10) 0.0024(11) O6 0.0350(15) 0.0143(13) 0.0107(13) 0.0012(10) 0.0029(11) 0.0048(11) N1 0.0245(17) 0.0178(17) 0.0168(16) -0.0021(13) 0.0021(13) 0.0034(13) N2 0.0253(17) 0.0167(16) 0.0138(15) 0.0012(13) 0.0000(12) -0.0034(14) N3 0.0162(16) 0.0165(16) 0.0132(16) -0.0002(13) 0.0028(12) 0.0024(13) N4 0.0213(17) 0.0133(16) 0.0132(16) 0.0017(12) -0.0001(13) 0.0023(13) N5 0.0146(16) 0.0128(16) 0.0130(16) -0.0023(12) 0.0024(12) -0.0015(12) N6 0.0259(18) 0.0148(16) 0.0095(15) 0.0007(12) 0.0030(13) 0.0012(13) C1 0.0135(19) 0.0160(19) 0.028(2) 0.0011(16) 0.0014(16) -0.0010(15) C2 0.019(2) 0.0124(19) 0.027(2) 0.0007(16) -0.0056(16) -0.0008(15) C3 0.0125(18) 0.0117(18) 0.0166(19) -0.0017(15) 0.0023(15) 0.0028(15) C4 0.0117(18) 0.0107(18) 0.021(2) -0.0014(15) 0.0011(15) 0.0065(15) C5 0.0141(19) 0.0092(18) 0.0136(18) -0.0002(14) 0.0003(15) -0.0002(14) C6 0.0124(19) 0.0098(18) 0.0171(19) 0.0016(15) 0.0014(15) -0.0021(14) C7 0.0149(19) 0.018(2) 0.0157(19) 0.0001(15) 0.0077(15) -0.0019(15) C8 0.018(2) 0.023(2) 0.020(2) 0.0021(16) 0.0023(16) -0.0018(16) C9 0.027(2) 0.036(2) 0.015(2) -0.0021(18) 0.0001(16) -0.0100(19) C10 0.036(2) 0.031(2) 0.016(2) -0.0086(18) 0.0080(18) -0.019(2) C11 0.036(2) 0.016(2) 0.030(2) -0.0071(18) 0.0155(19) -0.0032(18) C12 0.0191(19) 0.0168(19) 0.0206(19) -0.0008(17) 0.0023(15) -0.0031(17) C13 0.018(2) 0.0102(18) 0.0185(19) -0.0045(15) 0.0053(15) -0.0008(15) C14 0.0139(19) 0.023(2) 0.023(2) -0.0035(16) 0.0039(16) 0.0017(16) C15 0.015(2) 0.028(2) 0.034(2) -0.0067(18) 0.0071(18) -0.0106(17) C16 0.035(3) 0.022(2) 0.034(2) 0.0024(18) 0.013(2) -0.0116(19) C17 0.037(2) 0.021(2) 0.022(2) 0.0065(17) 0.0001(18) -0.0051(18) C18 0.0184(19) 0.014(2) 0.0208(19) -0.0012(15) 0.0026(15) -0.0012(15) C19 0.020(2) 0.0087(17) 0.0103(17) -0.0014(14) 0.0001(15) 0.0002(15) C20 0.022(2) 0.0179(19) 0.0171(18) -0.0042(17) 0.0048(15) 0.0027(17) C21 0.032(2) 0.018(2) 0.018(2) 0.0034(16) 0.0047(17) -0.0015(17) C22 0.043(3) 0.018(2) 0.022(2) 0.0098(17) 0.0010(19) 0.0062(19) C23 0.028(2) 0.029(2) 0.025(2) 0.0079(18) 0.0015(17) 0.0090(19) C24 0.0205(19) 0.0180(19) 0.0176(18) 0.0031(17) 0.0036(15) -0.0016(18) C25 0.0145(19) 0.0143(19) 0.0138(18) 0.0001(15) 0.0016(15) 0.0054(15) C26 0.020(2) 0.017(2) 0.021(2) -0.0026(16) 0.0016(16) -0.0004(16) C27 0.032(2) 0.013(2) 0.025(2) -0.0031(16) -0.0062(18) 0.0036(17) C28 0.030(2) 0.022(2) 0.019(2) -0.0089(17) -0.0083(17) 0.0143(18) C29 0.026(2) 0.039(2) 0.0161(19) 0.003(2) 0.0075(16) 0.011(2) C30 0.023(2) 0.019(2) 0.019(2) 0.0040(16) 0.0005(16) 0.0012(16) B1 0.027(2) 0.015(2) 0.018(2) 0.0021(18) 0.0025(18) 0.0016(19) B2 0.031(3) 0.013(2) 0.013(2) 0.0003(18) -0.0016(18) 0.004(2) C3S 0.064(4) 0.120(5) 0.077(4) 0.035(4) 0.015(3) 0.033(4) C4S 0.048(4) 0.096(5) 0.101(5) 0.041(4) 0.020(3) -0.006(3) C5S 0.051(4) 0.121(5) 0.096(4) 0.008(4) 0.023(3) -0.015(3) C6S 0.048(4) 0.110(5) 0.152(6) 0.062(4) -0.008(4) 0.019(3) C7S 0.148(6) 0.126(5) 0.038(3) 0.018(3) 0.025(4) 0.037(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 N4 1.886(3) . ? Co1 N5 1.890(3) . ? Co1 N6 1.900(3) . ? Co1 N3 1.904(3) . ? Co1 N1 2.132(3) . ? Co1 N2 2.142(3) . ? Cl1 C1 1.703(3) . ? Cl2 C2 1.693(3) . ? F1 B1 1.370(4) . ? F2 B2 1.358(4) . ? O1 N1 1.358(3) . ? O1 B1 1.500(4) . ? O2 N2 1.362(3) . ? O2 B2 1.492(4) . ? O3 N3 1.374(3) . ? O3 B1 1.477(4) . ? O4 N4 1.365(3) . ? O4 B2 1.494(4) . ? O5 N5 1.366(3) . ? O5 B1 1.481(4) . ? O6 N6 1.367(3) . ? O6 B2 1.471(4) . ? N1 C1 1.275(4) . ? N2 C2 1.286(4) . ? N3 C3 1.311(4) . ? N4 C4 1.318(4) . ? N5 C5 1.311(3) . ? N6 C6 1.306(4) . ? C1 C2 1.467(4) . ? C3 C4 1.462(4) . ? C3 C7 1.481(4) . ? C4 C13 1.473(4) . ? C5 C6 1.451(4) . ? C5 C19 1.467(4) . ? C6 C25 1.482(4) . ? C7 C12 1.384(4) . ? C7 C8 1.405(4) . ? C8 C9 1.380(4) . ? C8 H8A 0.9500 . ? C9 C10 1.382(4) . ? C9 H9A 0.9500 . ? C10 C11 1.385(5) . ? C10 H10A 0.9500 . ? C11 C12 1.386(4) . ? C11 H11A 0.9500 . ? C12 H12A 0.9500 . ? C13 C14 1.386(4) . ? C13 C18 1.399(4) . ? C14 C15 1.392(4) . ? C14 H14A 0.9500 . ? C15 C16 1.382(4) . ? C15 H15A 0.9500 . ? C16 C17 1.376(4) . ? C16 H16A 0.9500 . ? C17 C18 1.383(4) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 C24 1.391(4) . ? C19 C20 1.395(4) . ? C20 C21 1.377(4) . ? C20 H20A 0.9500 . ? C21 C22 1.380(4) . ? C21 H21A 0.9500 . ? C22 C23 1.396(4) . ? C22 H22A 0.9500 . ? C23 C24 1.371(4) . ? C23 H23A 0.9500 . ? C24 H24A 0.9500 . ? C25 C26 1.395(4) . ? C25 C30 1.403(4) . ? C26 C27 1.374(4) . ? C26 H26A 0.9500 . ? C27 C28 1.384(4) . ? C27 H27A 0.9500 . ? C28 C29 1.374(4) . ? C28 H28A 0.9500 . ? C29 C30 1.393(4) . ? C29 H29A 0.9500 . ? C30 H30A 0.9500 . ? C3S C4S 1.418(6) . ? C3S C2SB 1.499(5) . ? C3S C2SA 1.522(5) . ? C3S H3SA 0.9900 . ? C3S H3SB 0.9900 . ? C4S C7S 1.448(6) . ? C4S C5S 1.540(6) . ? C4S H4SA 1.0000 . ? C5S H5SA 0.9800 . ? C5S H5SB 0.9800 . ? C5S H5SC 0.9800 . ? C6S C2SB 1.494(4) . ? C6S C2SA 1.515(5) . ? C6S H6SA 0.9600 . ? C6S H6SB 0.9599 . ? C6S H6SC 0.9600 . ? C7S H7SA 0.9800 . ? C7S H7SB 0.9800 . ? C7S H7SC 0.9800 . ? C1SA C2SA 1.503(5) . ? C1SA H1SA 0.9800 . ? C1SA H1SB 0.9800 . ? C1SA H1SC 0.9800 . ? C2SA H2SA 1.0000 . ? C1SB C2SB 1.482(5) . ? C1SB H1SD 0.9800 . ? C1SB H1SE 0.9800 . ? C1SB H1SF 0.9800 . ? C2SB H2SB 1.0000 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N4 Co1 N5 152.49(11) . . ? N4 Co1 N6 90.45(11) . . ? N5 Co1 N6 79.36(11) . . ? N4 Co1 N3 79.12(11) . . ? N5 Co1 N3 90.99(11) . . ? N6 Co1 N3 137.03(11) . . ? N4 Co1 N1 119.75(10) . . ? N5 Co1 N1 83.52(10) . . ? N6 Co1 N1 137.05(11) . . ? N3 Co1 N1 81.88(10) . . ? N4 Co1 N2 82.25(11) . . ? N5 Co1 N2 121.25(10) . . ? N6 Co1 N2 83.43(11) . . ? N3 Co1 N2 134.83(11) . . ? N1 Co1 N2 72.46(10) . . ? N1 O1 B1 109.8(2) . . ? N2 O2 B2 109.4(2) . . ? N3 O3 B1 112.8(2) . . ? N4 O4 B2 114.9(2) . . ? N5 O5 B1 114.0(2) . . ? N6 O6 B2 113.8(2) . . ? C1 N1 O1 118.6(3) . . ? C1 N1 Co1 119.3(2) . . ? O1 N1 Co1 121.75(19) . . ? C2 N2 O2 117.6(3) . . ? C2 N2 Co1 118.9(2) . . ? O2 N2 Co1 122.17(19) . . ? C3 N3 O3 117.3(3) . . ? C3 N3 Co1 118.7(2) . . ? O3 N3 Co1 123.52(19) . . ? C4 N4 O4 117.2(3) . . ? C4 N4 Co1 119.7(2) . . ? O4 N4 Co1 122.85(19) . . ? C5 N5 O5 117.3(3) . . ? C5 N5 Co1 118.7(2) . . ? O5 N5 Co1 123.24(19) . . ? C6 N6 O6 117.5(3) . . ? C6 N6 Co1 118.3(2) . . ? O6 N6 Co1 123.60(19) . . ? N1 C1 C2 114.8(3) . . ? N1 C1 Cl1 124.1(3) . . ? C2 C1 Cl1 121.0(3) . . ? N2 C2 C1 113.8(3) . . ? N2 C2 Cl2 124.2(3) . . ? C1 C2 Cl2 122.0(3) . . ? N3 C3 C4 111.7(3) . . ? N3 C3 C7 124.0(3) . . ? C4 C3 C7 124.3(3) . . ? N4 C4 C3 110.7(3) . . ? N4 C4 C13 124.9(3) . . ? C3 C4 C13 124.5(3) . . ? N5 C5 C6 111.3(3) . . ? N5 C5 C19 126.0(3) . . ? C6 C5 C19 122.7(3) . . ? N6 C6 C5 112.0(3) . . ? N6 C6 C25 123.1(3) . . ? C5 C6 C25 124.8(3) . . ? C12 C7 C8 119.7(3) . . ? C12 C7 C3 120.7(3) . . ? C8 C7 C3 119.7(3) . . ? C9 C8 C7 119.9(3) . . ? C9 C8 H8A 120.0 . . ? C7 C8 H8A 120.0 . . ? C8 C9 C10 120.2(3) . . ? C8 C9 H9A 119.9 . . ? C10 C9 H9A 119.9 . . ? C9 C10 C11 120.0(3) . . ? C9 C10 H10A 120.0 . . ? C11 C10 H10A 120.0 . . ? C10 C11 C12 120.5(3) . . ? C10 C11 H11A 119.8 . . ? C12 C11 H11A 119.8 . . ? C7 C12 C11 119.8(3) . . ? C7 C12 H12A 120.1 . . ? C11 C12 H12A 120.1 . . ? C14 C13 C18 118.9(3) . . ? C14 C13 C4 120.3(3) . . ? C18 C13 C4 120.7(3) . . ? C13 C14 C15 119.7(3) . . ? C13 C14 H14A 120.2 . . ? C15 C14 H14A 120.2 . . ? C16 C15 C14 120.8(3) . . ? C16 C15 H15A 119.6 . . ? C14 C15 H15A 119.6 . . ? C17 C16 C15 119.7(3) . . ? C17 C16 H16A 120.1 . . ? C15 C16 H16A 120.1 . . ? C16 C17 C18 120.0(3) . . ? C16 C17 H17A 120.0 . . ? C18 C17 H17A 120.0 . . ? C17 C18 C13 120.8(3) . . ? C17 C18 H18A 119.6 . . ? C13 C18 H18A 119.6 . . ? C24 C19 C20 118.5(3) . . ? C24 C19 C5 119.3(3) . . ? C20 C19 C5 122.1(3) . . ? C21 C20 C19 120.8(3) . . ? C21 C20 H20A 119.6 . . ? C19 C20 H20A 119.6 . . ? C20 C21 C22 119.8(3) . . ? C20 C21 H21A 120.1 . . ? C22 C21 H21A 120.1 . . ? C21 C22 C23 120.0(3) . . ? C21 C22 H22A 120.0 . . ? C23 C22 H22A 120.0 . . ? C24 C23 C22 119.7(3) . . ? C24 C23 H23A 120.2 . . ? C22 C23 H23A 120.2 . . ? C23 C24 C19 121.1(3) . . ? C23 C24 H24A 119.5 . . ? C19 C24 H24A 119.5 . . ? C26 C25 C30 119.8(3) . . ? C26 C25 C6 120.6(3) . . ? C30 C25 C6 119.6(3) . . ? C27 C26 C25 119.8(3) . . ? C27 C26 H26A 120.1 . . ? C25 C26 H26A 120.1 . . ? C26 C27 C28 120.5(3) . . ? C26 C27 H27A 119.8 . . ? C28 C27 H27A 119.8 . . ? C29 C28 C27 120.5(3) . . ? C29 C28 H28A 119.8 . . ? C27 C28 H28A 119.8 . . ? C28 C29 C30 120.2(3) . . ? C28 C29 H29A 119.9 . . ? C30 C29 H29A 119.9 . . ? C29 C30 C25 119.3(3) . . ? C29 C30 H30A 120.4 . . ? C25 C30 H30A 120.4 . . ? F1 B1 O3 107.5(3) . . ? F1 B1 O5 107.3(3) . . ? O3 B1 O5 112.4(3) . . ? F1 B1 O1 106.0(3) . . ? O3 B1 O1 111.8(3) . . ? O5 B1 O1 111.4(3) . . ? F2 B2 O6 107.1(3) . . ? F2 B2 O2 107.3(3) . . ? O6 B2 O2 113.0(3) . . ? F2 B2 O4 107.5(3) . . ? O6 B2 O4 111.6(3) . . ? O2 B2 O4 110.1(3) . . ? C4S C3S C2SB 129.3(5) . . ? C4S C3S C2SA 124.8(6) . . ? C2SB C3S C2SA 8.1(7) . . ? C4S C3S H3SA 106.1 . . ? C2SB C3S H3SA 108.8 . . ? C2SA C3S H3SA 106.1 . . ? C4S C3S H3SB 106.1 . . ? C2SB C3S H3SB 98.0 . . ? C2SA C3S H3SB 106.1 . . ? H3SA C3S H3SB 106.3 . . ? C3S C4S C7S 124.0(5) . . ? C3S C4S C5S 111.0(4) . . ? C7S C4S C5S 114.0(4) . . ? C3S C4S H4SA 101.2 . . ? C7S C4S H4SA 101.2 . . ? C5S C4S H4SA 101.2 . . ? C4S C5S H5SA 109.5 . . ? C4S C5S H5SB 109.5 . . ? H5SA C5S H5SB 109.5 . . ? C4S C5S H5SC 109.5 . . ? H5SA C5S H5SC 109.5 . . ? H5SB C5S H5SC 109.5 . . ? C2SB C6S C2SA 8.2(7) . . ? C2SB C6S H6SA 110.5 . . ? C2SA C6S H6SA 108.4 . . ? C2SB C6S H6SB 115.5 . . ? C2SA C6S H6SB 110.0 . . ? H6SA C6S H6SB 109.5 . . ? C2SB C6S H6SC 102.1 . . ? C2SA C6S H6SC 110.0 . . ? H6SA C6S H6SC 109.5 . . ? H6SB C6S H6SC 109.5 . . ? C4S C7S H7SA 109.5 . . ? C4S C7S H7SB 109.5 . . ? H7SA C7S H7SB 109.5 . . ? C4S C7S H7SC 109.5 . . ? H7SA C7S H7SC 109.5 . . ? H7SB C7S H7SC 109.5 . . ? C1SA C2SA C6S 107.8(6) . . ? C1SA C2SA C3S 111.5(7) . . ? C6S C2SA C3S 113.4(5) . . ? C1SA C2SA H2SA 108.0 . . ? C6S C2SA H2SA 108.0 . . ? C3S C2SA H2SA 108.0 . . ? C2SB C1SB H1SD 109.5 . . ? C2SB C1SB H1SE 109.5 . . ? H1SD C1SB H1SE 109.5 . . ? C2SB C1SB H1SF 109.5 . . ? H1SD C1SB H1SF 109.5 . . ? H1SE C1SB H1SF 109.5 . . ? C1SB C2SB C6S 119.4(5) . . ? C1SB C2SB C3S 116.2(5) . . ? C6S C2SB C3S 116.0(5) . . ? C1SB C2SB H2SB 99.7 . . ? C6S C2SB H2SB 99.7 . . ? C3S C2SB H2SB 99.7 . . ? 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 -172.4(3) . . . . ? B1 O1 N1 Co1 0.7(3) . . . . ? N4 Co1 N1 C1 -68.4(3) . . . . ? N5 Co1 N1 C1 127.2(3) . . . . ? N6 Co1 N1 C1 60.4(3) . . . . ? N3 Co1 N1 C1 -140.9(3) . . . . ? N2 Co1 N1 C1 1.5(2) . . . . ? N4 Co1 N1 O1 118.6(2) . . . . ? N5 Co1 N1 O1 -45.8(2) . . . . ? N6 Co1 N1 O1 -112.6(2) . . . . ? N3 Co1 N1 O1 46.1(2) . . . . ? N2 Co1 N1 O1 -171.5(2) . . . . ? B2 O2 N2 C2 -164.6(3) . . . . ? B2 O2 N2 Co1 2.1(3) . . . . ? N4 Co1 N2 C2 118.3(3) . . . . ? N5 Co1 N2 C2 -77.1(3) . . . . ? N6 Co1 N2 C2 -150.4(3) . . . . ? N3 Co1 N2 C2 52.1(3) . . . . ? N1 Co1 N2 C2 -6.4(2) . . . . ? N4 Co1 N2 O2 -48.3(2) . . . . ? N5 Co1 N2 O2 116.4(2) . . . . ? N6 Co1 N2 O2 43.1(2) . . . . ? N3 Co1 N2 O2 -114.5(2) . . . . ? N1 Co1 N2 O2 -172.9(2) . . . . ? B1 O3 N3 C3 -162.4(3) . . . . ? B1 O3 N3 Co1 9.3(3) . . . . ? N4 Co1 N3 C3 -1.6(2) . . . . ? N5 Co1 N3 C3 -155.8(2) . . . . ? N6 Co1 N3 C3 -80.4(3) . . . . ? N1 Co1 N3 C3 120.9(2) . . . . ? N2 Co1 N3 C3 65.8(3) . . . . ? N4 Co1 N3 O3 -173.2(2) . . . . ? N5 Co1 N3 O3 32.6(2) . . . . ? N6 Co1 N3 O3 108.0(2) . . . . ? N1 Co1 N3 O3 -50.7(2) . . . . ? N2 Co1 N3 O3 -105.9(2) . . . . ? B2 O4 N4 C4 -177.5(3) . . . . ? B2 O4 N4 Co1 -3.2(3) . . . . ? N5 Co1 N4 C4 70.1(4) . . . . ? N6 Co1 N4 C4 137.5(2) . . . . ? N3 Co1 N4 C4 -0.6(2) . . . . ? N1 Co1 N4 C4 -74.6(3) . . . . ? N2 Co1 N4 C4 -139.2(2) . . . . ? N5 Co1 N4 O4 -104.1(3) . . . . ? N6 Co1 N4 O4 -36.7(2) . . . . ? N3 Co1 N4 O4 -174.8(2) . . . . ? N1 Co1 N4 O4 111.2(2) . . . . ? N2 Co1 N4 O4 46.6(2) . . . . ? B1 O5 N5 C5 -172.7(3) . . . . ? B1 O5 N5 Co1 -2.9(3) . . . . ? N4 Co1 N5 C5 65.7(4) . . . . ? N6 Co1 N5 C5 -4.2(2) . . . . ? N3 Co1 N5 C5 133.6(2) . . . . ? N1 Co1 N5 C5 -144.7(2) . . . . ? N2 Co1 N5 C5 -79.7(3) . . . . ? N4 Co1 N5 O5 -104.0(3) . . . . ? N6 Co1 N5 O5 -173.9(2) . . . . ? N3 Co1 N5 O5 -36.1(2) . . . . ? N1 Co1 N5 O5 45.7(2) . . . . ? N2 Co1 N5 O5 110.6(2) . . . . ? B2 O6 N6 C6 -164.3(3) . . . . ? B2 O6 N6 Co1 6.2(4) . . . . ? N4 Co1 N6 C6 -154.0(3) . . . . ? N5 Co1 N6 C6 0.3(2) . . . . ? N3 Co1 N6 C6 -79.6(3) . . . . ? N1 Co1 N6 C6 68.6(3) . . . . ? N2 Co1 N6 C6 123.9(3) . . . . ? N4 Co1 N6 O6 35.6(2) . . . . ? N5 Co1 N6 O6 -170.1(2) . . . . ? N3 Co1 N6 O6 110.0(2) . . . . ? N1 Co1 N6 O6 -101.8(2) . . . . ? N2 Co1 N6 O6 -46.5(2) . . . . ? O1 N1 C1 C2 176.1(3) . . . . ? Co1 N1 C1 C2 2.8(4) . . . . ? O1 N1 C1 Cl1 -1.7(4) . . . . ? Co1 N1 C1 Cl1 -174.99(16) . . . . ? O2 N2 C2 C1 176.8(3) . . . . ? Co1 N2 C2 C1 9.7(4) . . . . ? O2 N2 C2 Cl2 -1.0(4) . . . . ? Co1 N2 C2 Cl2 -168.19(17) . . . . ? N1 C1 C2 N2 -8.1(4) . . . . ? Cl1 C1 C2 N2 169.8(2) . . . . ? N1 C1 C2 Cl2 169.8(2) . . . . ? Cl1 C1 C2 Cl2 -12.3(4) . . . . ? O3 N3 C3 C4 175.3(2) . . . . ? Co1 N3 C3 C4 3.2(3) . . . . ? O3 N3 C3 C7 -4.1(4) . . . . ? Co1 N3 C3 C7 -176.2(2) . . . . ? O4 N4 C4 C3 176.8(2) . . . . ? Co1 N4 C4 C3 2.3(3) . . . . ? O4 N4 C4 C13 -3.5(4) . . . . ? Co1 N4 C4 C13 -178.0(2) . . . . ? N3 C3 C4 N4 -3.4(4) . . . . ? C7 C3 C4 N4 176.0(3) . . . . ? N3 C3 C4 C13 176.9(3) . . . . ? C7 C3 C4 C13 -3.7(5) . . . . ? O5 N5 C5 C6 177.1(2) . . . . ? Co1 N5 C5 C6 6.8(3) . . . . ? O5 N5 C5 C19 -1.6(5) . . . . ? Co1 N5 C5 C19 -171.9(2) . . . . ? O6 N6 C6 C5 174.1(2) . . . . ? Co1 N6 C6 C5 3.1(4) . . . . ? O6 N6 C6 C25 -4.1(5) . . . . ? Co1 N6 C6 C25 -175.1(2) . . . . ? N5 C5 C6 N6 -6.1(4) . . . . ? C19 C5 C6 N6 172.6(3) . . . . ? N5 C5 C6 C25 172.0(3) . . . . ? C19 C5 C6 C25 -9.2(5) . . . . ? N3 C3 C7 C12 122.1(3) . . . . ? C4 C3 C7 C12 -57.2(4) . . . . ? N3 C3 C7 C8 -59.4(4) . . . . ? C4 C3 C7 C8 121.3(3) . . . . ? C12 C7 C8 C9 1.1(5) . . . . ? C3 C7 C8 C9 -177.4(3) . . . . ? C7 C8 C9 C10 -2.4(5) . . . . ? C8 C9 C10 C11 1.8(5) . . . . ? C9 C10 C11 C12 0.3(5) . . . . ? C8 C7 C12 C11 0.9(5) . . . . ? C3 C7 C12 C11 179.4(3) . . . . ? C10 C11 C12 C7 -1.6(5) . . . . ? N4 C4 C13 C14 141.1(3) . . . . ? C3 C4 C13 C14 -39.3(5) . . . . ? N4 C4 C13 C18 -41.1(5) . . . . ? C3 C4 C13 C18 138.6(3) . . . . ? C18 C13 C14 C15 0.3(4) . . . . ? C4 C13 C14 C15 178.2(3) . . . . ? C13 C14 C15 C16 -0.9(5) . . . . ? C14 C15 C16 C17 1.3(5) . . . . ? C15 C16 C17 C18 -1.1(5) . . . . ? C16 C17 C18 C13 0.5(5) . . . . ? C14 C13 C18 C17 -0.1(5) . . . . ? C4 C13 C18 C17 -178.0(3) . . . . ? N5 C5 C19 C24 133.6(3) . . . . ? C6 C5 C19 C24 -45.0(4) . . . . ? N5 C5 C19 C20 -50.2(5) . . . . ? C6 C5 C19 C20 131.2(3) . . . . ? C24 C19 C20 C21 1.2(5) . . . . ? C5 C19 C20 C21 -175.1(3) . . . . ? C19 C20 C21 C22 -0.3(5) . . . . ? C20 C21 C22 C23 -1.0(5) . . . . ? C21 C22 C23 C24 1.4(5) . . . . ? C22 C23 C24 C19 -0.5(5) . . . . ? C20 C19 C24 C23 -0.8(5) . . . . ? C5 C19 C24 C23 175.6(3) . . . . ? N6 C6 C25 C26 130.5(3) . . . . ? C5 C6 C25 C26 -47.4(5) . . . . ? N6 C6 C25 C30 -49.8(5) . . . . ? C5 C6 C25 C30 132.2(3) . . . . ? C30 C25 C26 C27 0.3(5) . . . . ? C6 C25 C26 C27 179.9(3) . . . . ? C25 C26 C27 C28 0.3(5) . . . . ? C26 C27 C28 C29 -0.7(5) . . . . ? C27 C28 C29 C30 0.5(5) . . . . ? C28 C29 C30 C25 0.1(5) . . . . ? C26 C25 C30 C29 -0.5(5) . . . . ? C6 C25 C30 C29 179.9(3) . . . . ? N3 O3 B1 F1 178.7(2) . . . . ? N3 O3 B1 O5 -63.4(3) . . . . ? N3 O3 B1 O1 62.8(3) . . . . ? N5 O5 B1 F1 178.4(2) . . . . ? N5 O5 B1 O3 60.4(3) . . . . ? N5 O5 B1 O1 -66.0(3) . . . . ? N1 O1 B1 F1 178.9(2) . . . . ? N1 O1 B1 O3 -64.2(3) . . . . ? N1 O1 B1 O5 62.5(3) . . . . ? N6 O6 B2 F2 -178.1(2) . . . . ? N6 O6 B2 O2 64.0(3) . . . . ? N6 O6 B2 O4 -60.7(4) . . . . ? N2 O2 B2 F2 178.1(2) . . . . ? N2 O2 B2 O6 -64.1(3) . . . . ? N2 O2 B2 O4 61.4(3) . . . . ? N4 O4 B2 F2 176.9(2) . . . . ? N4 O4 B2 O6 59.7(3) . . . . ? N4 O4 B2 O2 -66.6(3) . . . . ? C2SB C3S C4S C7S -56.6(10) . . . . ? C2SA C3S C4S C7S -65.1(9) . . . . ? C2SB C3S C4S C5S 161.9(7) . . . . ? C2SA C3S C4S C5S 153.4(5) . . . . ? C2SB C6S C2SA C1SA -162(3) . . . . ? C2SB C6S C2SA C3S 75(2) . . . . ? C4S C3S C2SA C1SA -70.9(8) . . . . ? C2SB C3S C2SA C1SA 163(3) . . . . ? C4S C3S C2SA C6S 51.0(10) . . . . ? C2SB C3S C2SA C6S -75(2) . . . . ? C2SA C6S C2SB C1SB 120(2) . . . . ? C2SA C6S C2SB C3S -93(2) . . . . ? C4S C3S C2SB C1SB -178.7(6) . . . . ? C2SA C3S C2SB C1SB -119(2) . . . . ? C4S C3S C2SB C6S 33.2(12) . . . . ? C2SA C3S C2SB C6S 93(2) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.654 _refine_diff_density_min -0.575 _refine_diff_density_rms 0.078 _publ_section_references ; Bruker (2005). APEX2 softwarwe package, Bruker AXS Inc., 5465, East Cheryl Parkway, Madison, WI 5317. Sheldrick G.M. (2008). G.M. Sheldrick, Acta Cryst. A64 (2008) 112. ; #== data_ab112 _database_code_depnum_ccdc_archive 'CCDC 860525' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H21 B2 Cl Co F2 N6 O6, 2(C H Cl3)' _chemical_formula_sum 'C32 H23 B2 Cl7 Co F2 N6 O6' _chemical_formula_weight 954.26 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.485(2) _cell_length_b 13.6509(18) _cell_length_c 17.840(3) _cell_angle_alpha 90.00 _cell_angle_beta 92.809(3) _cell_angle_gamma 90.00 _cell_volume 3766.6(9) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 439 _cell_measurement_theta_min 2.16 _cell_measurement_theta_max 24.97 _exptl_crystal_description prism _exptl_crystal_colour purple _exptl_crystal_size_max 0.240 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.120 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.683 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1916 _exptl_absorpt_coefficient_mu 1.016 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.856 _exptl_absorpt_correction_T_max 0.882 _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 '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34587 _diffrn_reflns_av_R_equivalents 0.1087 _diffrn_reflns_av_sigmaI/netI 0.1098 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.79 _diffrn_reflns_theta_max 26.00 _reflns_number_total 7375 _reflns_number_gt 4452 _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^+35.0000P] 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 7375 _refine_ls_number_parameters 427 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1346 _refine_ls_R_factor_gt 0.0763 _refine_ls_wR_factor_ref 0.1698 _refine_ls_wR_factor_gt 0.1485 _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_restrained_S_all 0.999 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.04537(5) 0.73664(6) 0.86969(4) 0.0108(2) Uani 1 1 d . . . N1 N 0.1367(4) 0.6227(4) 0.8828(3) 0.0206(13) Uani 1 1 d . . . N2 N -0.0265(4) 0.6029(4) 0.8769(3) 0.0213(13) Uani 1 1 d . . . N3 N 0.1298(3) 0.8060(4) 0.9316(3) 0.0128(11) Uani 1 1 d . . . N4 N -0.0212(3) 0.7717(4) 0.9520(3) 0.0146(11) Uani 1 1 d . . . N5 N 0.1059(3) 0.7653(4) 0.7831(3) 0.0134(11) Uani 1 1 d . . . N6 N -0.0479(3) 0.7704(4) 0.8011(3) 0.0115(11) Uani 1 1 d . . . O1 O 0.2226(3) 0.6385(3) 0.8754(3) 0.0215(11) Uani 1 1 d . . . O2 O -0.1137(3) 0.6013(3) 0.8828(3) 0.0223(11) Uani 1 1 d . . . O3 O 0.2153(3) 0.8110(3) 0.9158(2) 0.0135(9) Uani 1 1 d . . . O4 O -0.1081(3) 0.7551(3) 0.9531(2) 0.0176(10) Uani 1 1 d . . . O5 O 0.1936(2) 0.7675(3) 0.7829(2) 0.0168(10) Uani 1 1 d . . . O6 O -0.1331(2) 0.7590(3) 0.8165(2) 0.0147(9) Uani 1 1 d . . . F1 F 0.3250(2) 0.7531(3) 0.84692(19) 0.0233(9) Uani 1 1 d . . . F2 F -0.2329(2) 0.6991(3) 0.89406(19) 0.0224(9) Uani 1 1 d . . . B1 B 0.2391(5) 0.7428(6) 0.8554(4) 0.0179(16) Uani 1 1 d . . . B2 B -0.1465(5) 0.7031(6) 0.8862(4) 0.0162(16) Uani 1 1 d . . . C1 C 0.1099(5) 0.5338(5) 0.8890(4) 0.0299(18) Uani 1 1 d . . . H1A H 0.1477 0.4790 0.8916 0.036 Uiso 1 1 calc R . . C2 C 0.0166(5) 0.5250(5) 0.8915(4) 0.0295(18) Uani 1 1 d . . . C3 C 0.1076(4) 0.8391(5) 0.9957(3) 0.0133(13) Uani 1 1 d . . . C4 C 0.0150(4) 0.8218(4) 1.0073(3) 0.0115(13) Uani 1 1 d . . . C5 C 0.0620(4) 0.7966(4) 0.7235(3) 0.0113(13) Uani 1 1 d . . . C6 C -0.0303(4) 0.7957(4) 0.7331(3) 0.0108(13) Uani 1 1 d . . . C7 C 0.1670(3) 0.8866(3) 1.0519(2) 0.0304(8) Uani 1 1 d G . . C8 C 0.2064(3) 0.9750(3) 1.03551(19) 0.0304(8) Uani 1 1 d G . . H8A H 0.1969 1.0038 0.9874 0.036 Uiso 1 1 calc R . . C9 C 0.2598(3) 1.0211(3) 1.0895(2) 0.0304(8) Uani 1 1 d G . . H9A H 0.2868 1.0816 1.0783 0.036 Uiso 1 1 calc R . . C10 C 0.2738(3) 0.9789(3) 1.1600(2) 0.0304(8) Uani 1 1 d G . . H10A H 0.3103 1.0105 1.1969 0.036 Uiso 1 1 calc R . . C11 C 0.2344(3) 0.8905(3) 1.17642(19) 0.0304(8) Uani 1 1 d G . . H11A H 0.2439 0.8617 1.2246 0.036 Uiso 1 1 calc R . . C12 C 0.1809(3) 0.8444(3) 1.1224(2) 0.0304(8) Uani 1 1 d G . . H12A H 0.1540 0.7840 1.1336 0.036 Uiso 1 1 calc R . . C13 C -0.0303(2) 0.8573(3) 1.07353(18) 0.0126(13) Uani 1 1 d G . . C14 C -0.0131(2) 0.9506(3) 1.1018(2) 0.0153(14) Uani 1 1 d G . . H14A H 0.0256 0.9925 1.0774 0.018 Uiso 1 1 calc R . . C15 C -0.0524(3) 0.9824(2) 1.1658(2) 0.0214(16) Uani 1 1 d G . . H15A H -0.0407 1.0461 1.1851 0.026 Uiso 1 1 calc R . . C16 C -0.1091(3) 0.9210(3) 1.20152(19) 0.0232(16) Uani 1 1 d G . . H16A H -0.1360 0.9427 1.2453 0.028 Uiso 1 1 calc R . . C17 C -0.1263(2) 0.8277(3) 1.1732(2) 0.0200(15) Uani 1 1 d G . . H17A H -0.1650 0.7858 1.1976 0.024 Uiso 1 1 calc R . . C18 C -0.0869(3) 0.7959(2) 1.1092(2) 0.0164(14) Uani 1 1 d G . . H18A H -0.0987 0.7322 1.0899 0.020 Uiso 1 1 calc R . . C19 C 0.1026(2) 0.8326(3) 0.65521(18) 0.0124(13) Uani 1 1 d G . . C20 C 0.1643(3) 0.7768(2) 0.6206(2) 0.0165(14) Uani 1 1 d G . . H20A H 0.1807 0.7147 0.6406 0.020 Uiso 1 1 calc R . . C21 C 0.2020(2) 0.8119(3) 0.5568(2) 0.0225(16) Uani 1 1 d G . . H21A H 0.2441 0.7737 0.5331 0.027 Uiso 1 1 calc R . . C22 C 0.1779(3) 0.9028(3) 0.52750(19) 0.0263(17) Uani 1 1 d G . . H22A H 0.2037 0.9268 0.4839 0.032 Uiso 1 1 calc R . . C23 C 0.1162(3) 0.9586(2) 0.5621(2) 0.0223(16) Uani 1 1 d G . . H23A H 0.0998 1.0208 0.5421 0.027 Uiso 1 1 calc R . . C24 C 0.0786(2) 0.9235(3) 0.6260(2) 0.0165(14) Uani 1 1 d G . . H24A H 0.0364 0.9617 0.6496 0.020 Uiso 1 1 calc R . . C25 C -0.0969(2) 0.8194(3) 0.67375(17) 0.0111(13) Uani 1 1 d G . . C26 C -0.0922(2) 0.7783(3) 0.6028(2) 0.0152(14) Uani 1 1 d G . . H26A H -0.0467 0.7342 0.5928 0.018 Uiso 1 1 calc R . . C27 C -0.1540(3) 0.8017(3) 0.54653(16) 0.0187(15) Uani 1 1 d G . . H27A H -0.1508 0.7736 0.4980 0.022 Uiso 1 1 calc R . . C28 C -0.2206(2) 0.8662(3) 0.56122(19) 0.0220(16) Uani 1 1 d G . . H28A H -0.2628 0.8822 0.5228 0.026 Uiso 1 1 calc R . . C29 C -0.2253(2) 0.9073(3) 0.6322(2) 0.0187(15) Uani 1 1 d G . . H29A H -0.2707 0.9514 0.6422 0.022 Uiso 1 1 calc R . . C30 C -0.1634(2) 0.8840(3) 0.68844(16) 0.0148(14) Uani 1 1 d G . . H30A H -0.1666 0.9121 0.7369 0.018 Uiso 1 1 calc R . . C1S C -0.0300(6) 1.2201(7) 0.6660(5) 0.042(2) Uani 1 1 d . . . H1SA H 0.0325 1.2066 0.6787 0.051 Uiso 1 1 calc R . . C2S C 0.0908(5) 0.4793(7) 0.6517(5) 0.044(2) Uani 1 1 d . . . H2SA H 0.0759 0.4082 0.6556 0.052 Uiso 1 1 calc R . . Cl1 Cl -0.03205(15) 0.41726(15) 0.91884(12) 0.0429(5) Uani 1 1 d . . . Cl2 Cl -0.03850(13) 1.27721(17) 0.57699(11) 0.0411(5) Uani 1 1 d . . . Cl3 Cl -0.08556(12) 1.11036(14) 0.66741(13) 0.0382(5) Uani 1 1 d . . . Cl4 Cl -0.06799(19) 1.30234(17) 0.73333(13) 0.0578(7) Uani 1 1 d . . . Cl5 Cl 0.00623(15) 0.54735(16) 0.68573(14) 0.0503(6) Uani 1 1 d . . . Cl6 Cl 0.1073(3) 0.5050(3) 0.56039(19) 0.1032(13) Uani 1 1 d . . . Cl7 Cl 0.18351(18) 0.5017(2) 0.7100(2) 0.0935(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 0.0094(4) 0.0171(5) 0.0058(4) 0.0005(4) -0.0010(3) -0.0014(4) N1 0.022(3) 0.021(3) 0.017(3) 0.000(2) -0.012(2) 0.000(3) N2 0.028(3) 0.023(3) 0.012(3) 0.001(2) -0.005(2) -0.003(3) N3 0.012(3) 0.018(3) 0.008(2) 0.003(2) -0.002(2) 0.001(2) N4 0.014(3) 0.018(3) 0.011(3) 0.003(2) -0.003(2) -0.002(2) N5 0.009(3) 0.021(3) 0.010(2) -0.002(2) 0.001(2) -0.001(2) N6 0.006(2) 0.020(3) 0.008(2) -0.001(2) -0.0042(19) -0.003(2) O1 0.010(2) 0.025(3) 0.029(3) -0.003(2) -0.010(2) 0.007(2) O2 0.017(3) 0.025(3) 0.025(3) 0.004(2) -0.004(2) -0.010(2) O3 0.005(2) 0.025(3) 0.010(2) -0.0027(19) -0.0018(17) -0.0011(18) O4 0.011(2) 0.031(3) 0.011(2) -0.003(2) 0.0019(17) -0.008(2) O5 0.006(2) 0.033(3) 0.011(2) 0.001(2) -0.0005(17) 0.001(2) O6 0.004(2) 0.028(3) 0.011(2) 0.004(2) -0.0007(16) -0.0035(19) F1 0.0095(18) 0.043(3) 0.0175(18) -0.0077(18) -0.0039(14) 0.0070(18) F2 0.0127(19) 0.042(3) 0.0126(18) 0.0004(17) 0.0013(15) -0.0143(18) B1 0.015(4) 0.027(4) 0.011(3) -0.001(3) -0.002(3) 0.000(3) B2 0.014(4) 0.024(4) 0.011(3) -0.002(3) -0.002(3) -0.006(3) C1 0.026(4) 0.021(4) 0.042(5) -0.006(4) -0.009(4) 0.003(3) C2 0.031(4) 0.018(4) 0.039(5) 0.005(3) -0.013(4) -0.007(3) C3 0.015(3) 0.016(3) 0.008(3) 0.005(3) -0.005(3) 0.001(3) C4 0.013(3) 0.014(3) 0.007(3) 0.002(2) -0.004(2) -0.001(3) C5 0.014(3) 0.012(3) 0.007(3) -0.002(2) -0.005(2) 0.000(3) C6 0.014(3) 0.014(3) 0.004(3) 0.001(2) 0.000(2) 0.001(3) C7 0.0170(15) 0.049(2) 0.0255(15) -0.0169(15) 0.0012(13) -0.0034(14) C8 0.0170(15) 0.049(2) 0.0255(15) -0.0169(15) 0.0012(13) -0.0034(14) C9 0.0170(15) 0.049(2) 0.0255(15) -0.0169(15) 0.0012(13) -0.0034(14) C10 0.0170(15) 0.049(2) 0.0255(15) -0.0169(15) 0.0012(13) -0.0034(14) C11 0.0170(15) 0.049(2) 0.0255(15) -0.0169(15) 0.0012(13) -0.0034(14) C12 0.0170(15) 0.049(2) 0.0255(15) -0.0169(15) 0.0012(13) -0.0034(14) C13 0.008(3) 0.018(3) 0.011(3) 0.003(3) -0.003(2) 0.003(3) C14 0.013(3) 0.019(4) 0.013(3) 0.004(3) -0.002(3) 0.002(3) C15 0.021(4) 0.024(4) 0.019(3) -0.007(3) -0.006(3) 0.007(3) C16 0.011(3) 0.044(5) 0.015(3) -0.011(3) -0.003(3) 0.009(3) C17 0.014(3) 0.036(4) 0.010(3) -0.004(3) 0.001(3) -0.003(3) C18 0.011(3) 0.024(4) 0.013(3) -0.001(3) -0.004(3) 0.000(3) C19 0.012(3) 0.020(3) 0.005(3) 0.000(3) -0.002(2) -0.002(3) C20 0.015(3) 0.023(4) 0.011(3) 0.000(3) 0.000(3) 0.002(3) C21 0.018(4) 0.036(4) 0.014(3) -0.001(3) 0.006(3) 0.008(3) C22 0.025(4) 0.036(5) 0.018(4) 0.003(3) 0.006(3) -0.007(3) C23 0.027(4) 0.025(4) 0.015(3) 0.005(3) -0.003(3) -0.001(3) C24 0.016(3) 0.016(3) 0.018(3) -0.002(3) 0.001(3) 0.002(3) C25 0.007(3) 0.015(3) 0.012(3) 0.004(3) 0.000(2) -0.003(3) C26 0.015(3) 0.023(4) 0.008(3) 0.002(3) 0.002(2) -0.003(3) C27 0.019(4) 0.028(4) 0.010(3) 0.000(3) 0.000(3) -0.005(3) C28 0.015(4) 0.032(4) 0.018(3) 0.009(3) -0.008(3) -0.006(3) C29 0.011(3) 0.021(4) 0.023(4) 0.005(3) -0.001(3) 0.001(3) C30 0.015(3) 0.018(3) 0.012(3) 0.003(3) 0.002(3) -0.003(3) C1S 0.039(5) 0.050(6) 0.038(5) 0.006(4) -0.003(4) -0.006(4) C2S 0.032(5) 0.038(5) 0.061(6) -0.011(4) 0.007(4) -0.007(4) Cl1 0.0504(13) 0.0303(11) 0.0473(13) 0.0085(10) -0.0047(10) -0.0074(10) Cl2 0.0381(11) 0.0515(13) 0.0333(10) 0.0043(10) -0.0016(9) -0.0106(10) Cl3 0.0242(10) 0.0289(11) 0.0610(14) 0.0061(10) -0.0030(9) 0.0030(8) Cl4 0.101(2) 0.0362(13) 0.0371(12) 0.0007(10) 0.0124(13) -0.0096(13) Cl5 0.0410(13) 0.0348(12) 0.0760(17) -0.0014(12) 0.0126(12) 0.0031(10) Cl6 0.152(3) 0.081(2) 0.082(2) -0.0110(18) 0.067(2) -0.027(2) Cl7 0.0412(16) 0.084(2) 0.152(3) -0.048(2) -0.0275(18) 0.0005(15) _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 N5 1.886(5) . ? Co1 N4 1.897(5) . ? Co1 N6 1.903(5) . ? Co1 N3 1.920(5) . ? Co1 N1 2.107(6) . ? Co1 N2 2.145(6) . ? N1 C1 1.289(9) . ? N1 O1 1.361(7) . ? N2 C2 1.276(9) . ? N2 O2 1.360(7) . ? N3 C3 1.292(8) . ? N3 O3 1.368(6) . ? N4 C4 1.303(8) . ? N4 O4 1.365(6) . ? N5 C5 1.307(7) . ? N5 O5 1.359(6) . ? N6 C6 1.302(7) . ? N6 O6 1.370(6) . ? O1 B1 1.493(9) . ? O2 B2 1.482(9) . ? O3 B1 1.484(8) . ? O4 B2 1.488(8) . ? O5 B1 1.481(8) . ? O6 B2 1.482(8) . ? F1 B1 1.354(8) . ? F2 B2 1.353(8) . ? C1 C2 1.452(10) . ? C1 H1A 0.9500 . ? C2 Cl1 1.733(7) . ? C3 C4 1.476(9) . ? C3 C7 1.477(7) . ? C4 C13 1.486(6) . ? C5 C6 1.448(8) . ? C5 C19 1.482(6) . ? C6 C25 1.478(6) . ? C7 C8 1.3900 . ? C7 C12 1.3900 . ? C8 C9 1.3900 . ? C8 H8A 0.9500 . ? C9 C10 1.3900 . ? C9 H9A 0.9500 . ? C10 C11 1.3900 . ? C10 H10A 0.9500 . ? C11 C12 1.3900 . ? C11 H11A 0.9500 . ? C12 H12A 0.9500 . ? C13 C14 1.3900 . ? C13 C18 1.3900 . ? C14 C15 1.3900 . ? C14 H14A 0.9500 . ? C15 C16 1.3900 . ? C15 H15A 0.9500 . ? C16 C17 1.3900 . ? C16 H16A 0.9500 . ? C17 C18 1.3900 . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 C20 1.3900 . ? C19 C24 1.3900 . ? C20 C21 1.3900 . ? C20 H20A 0.9500 . ? C21 C22 1.3900 . ? C21 H21A 0.9500 . ? C22 C23 1.3900 . ? C22 H22A 0.9500 . ? C23 C24 1.3900 . ? C23 H23A 0.9500 . ? C24 H24A 0.9500 . ? C25 C26 1.3900 . ? C25 C30 1.3900 . ? C26 C27 1.3900 . ? C26 H26A 0.9500 . ? C27 C28 1.3900 . ? C27 H27A 0.9500 . ? C28 C29 1.3900 . ? C28 H28A 0.9500 . ? C29 C30 1.3900 . ? C29 H29A 0.9500 . ? C30 H30A 0.9500 . ? C1S Cl3 1.729(9) . ? C1S Cl4 1.767(9) . ? C1S Cl2 1.768(8) . ? C1S H1SA 1.0000 . ? C2S Cl6 1.699(10) . ? C2S Cl5 1.739(9) . ? C2S Cl7 1.757(9) . ? C2S H2SA 1.0000 . ? 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 N5 Co1 N4 153.2(2) . . ? N5 Co1 N6 79.3(2) . . ? N4 Co1 N6 90.7(2) . . ? N5 Co1 N3 91.0(2) . . ? N4 Co1 N3 79.1(2) . . ? N6 Co1 N3 136.4(2) . . ? N5 Co1 N1 83.4(2) . . ? N4 Co1 N1 119.2(2) . . ? N6 Co1 N1 137.2(2) . . ? N3 Co1 N1 82.3(2) . . ? N5 Co1 N2 120.4(2) . . ? N4 Co1 N2 82.3(2) . . ? N6 Co1 N2 82.3(2) . . ? N3 Co1 N2 136.5(2) . . ? N1 Co1 N2 73.3(2) . . ? C1 N1 O1 118.5(6) . . ? C1 N1 Co1 119.2(5) . . ? O1 N1 Co1 121.8(4) . . ? C2 N2 O2 118.8(6) . . ? C2 N2 Co1 117.0(5) . . ? O2 N2 Co1 122.6(4) . . ? C3 N3 O3 117.9(5) . . ? C3 N3 Co1 118.6(4) . . ? O3 N3 Co1 123.0(4) . . ? C4 N4 O4 117.7(5) . . ? C4 N4 Co1 119.2(4) . . ? O4 N4 Co1 122.8(4) . . ? C5 N5 O5 118.0(5) . . ? C5 N5 Co1 118.4(4) . . ? O5 N5 Co1 123.0(4) . . ? C6 N6 O6 117.6(5) . . ? C6 N6 Co1 118.5(4) . . ? O6 N6 Co1 123.5(3) . . ? N1 O1 B1 110.7(5) . . ? N2 O2 B2 109.4(5) . . ? N3 O3 B1 113.3(4) . . ? N4 O4 B2 115.1(4) . . ? N5 O5 B1 115.1(4) . . ? N6 O6 B2 113.8(4) . . ? F1 B1 O5 107.8(5) . . ? F1 B1 O3 107.3(5) . . ? O5 B1 O3 111.6(5) . . ? F1 B1 O1 107.8(6) . . ? O5 B1 O1 110.3(5) . . ? O3 B1 O1 112.0(5) . . ? F2 B2 O2 108.0(5) . . ? F2 B2 O6 106.7(5) . . ? O2 B2 O6 112.7(5) . . ? F2 B2 O4 107.2(5) . . ? O2 B2 O4 110.8(5) . . ? O6 B2 O4 111.1(5) . . ? N1 C1 C2 113.9(7) . . ? N1 C1 H1A 123.0 . . ? C2 C1 H1A 123.0 . . ? N2 C2 C1 115.8(7) . . ? N2 C2 Cl1 122.3(6) . . ? C1 C2 Cl1 121.7(6) . . ? N3 C3 C4 111.7(5) . . ? N3 C3 C7 124.8(5) . . ? C4 C3 C7 123.5(5) . . ? N4 C4 C3 111.3(5) . . ? N4 C4 C13 124.7(5) . . ? C3 C4 C13 124.0(5) . . ? N5 C5 C6 112.2(5) . . ? N5 C5 C19 123.6(5) . . ? C6 C5 C19 124.2(5) . . ? N6 C6 C5 111.4(5) . . ? N6 C6 C25 123.7(5) . . ? C5 C6 C25 124.8(5) . . ? C8 C7 C12 120.0 . . ? C8 C7 C3 120.2(4) . . ? C12 C7 C3 119.7(4) . . ? C9 C8 C7 120.0 . . ? C9 C8 H8A 120.0 . . ? C7 C8 H8A 120.0 . . ? C8 C9 C10 120.0 . . ? C8 C9 H9A 120.0 . . ? C10 C9 H9A 120.0 . . ? C11 C10 C9 120.0 . . ? C11 C10 H10A 120.0 . . ? C9 C10 H10A 120.0 . . ? C10 C11 C12 120.0 . . ? C10 C11 H11A 120.0 . . ? C12 C11 H11A 120.0 . . ? C11 C12 C7 120.0 . . ? C11 C12 H12A 120.0 . . ? C7 C12 H12A 120.0 . . ? C14 C13 C18 120.0 . . ? C14 C13 C4 119.8(3) . . ? C18 C13 C4 120.1(3) . . ? C13 C14 C15 120.0 . . ? C13 C14 H14A 120.0 . . ? C15 C14 H14A 120.0 . . ? C16 C15 C14 120.0 . . ? C16 C15 H15A 120.0 . . ? C14 C15 H15A 120.0 . . ? C15 C16 C17 120.0 . . ? C15 C16 H16A 120.0 . . ? C17 C16 H16A 120.0 . . ? C16 C17 C18 120.0 . . ? C16 C17 H17A 120.0 . . ? C18 C17 H17A 120.0 . . ? C17 C18 C13 120.0 . . ? C17 C18 H18A 120.0 . . ? C13 C18 H18A 120.0 . . ? C20 C19 C24 120.0 . . ? C20 C19 C5 120.8(3) . . ? C24 C19 C5 119.2(3) . . ? C19 C20 C21 120.0 . . ? C19 C20 H20A 120.0 . . ? C21 C20 H20A 120.0 . . ? C22 C21 C20 120.0 . . ? C22 C21 H21A 120.0 . . ? C20 C21 H21A 120.0 . . ? C23 C22 C21 120.0 . . ? C23 C22 H22A 120.0 . . ? C21 C22 H22A 120.0 . . ? C24 C23 C22 120.0 . . ? C24 C23 H23A 120.0 . . ? C22 C23 H23A 120.0 . . ? C23 C24 C19 120.0 . . ? C23 C24 H24A 120.0 . . ? C19 C24 H24A 120.0 . . ? C26 C25 C30 120.0 . . ? C26 C25 C6 119.9(3) . . ? C30 C25 C6 120.1(3) . . ? C27 C26 C25 120.0 . . ? C27 C26 H26A 120.0 . . ? C25 C26 H26A 120.0 . . ? C26 C27 C28 120.0 . . ? C26 C27 H27A 120.0 . . ? C28 C27 H27A 120.0 . . ? C29 C28 C27 120.0 . . ? C29 C28 H28A 120.0 . . ? C27 C28 H28A 120.0 . . ? C30 C29 C28 120.0 . . ? C30 C29 H29A 120.0 . . ? C28 C29 H29A 120.0 . . ? C29 C30 C25 120.0 . . ? C29 C30 H30A 120.0 . . ? C25 C30 H30A 120.0 . . ? Cl3 C1S Cl4 111.0(5) . . ? Cl3 C1S Cl2 112.3(5) . . ? Cl4 C1S Cl2 108.5(5) . . ? Cl3 C1S H1SA 108.3 . . ? Cl4 C1S H1SA 108.3 . . ? Cl2 C1S H1SA 108.3 . . ? Cl6 C2S Cl5 112.0(5) . . ? Cl6 C2S Cl7 112.0(5) . . ? Cl5 C2S Cl7 108.0(5) . . ? Cl6 C2S H2SA 108.2 . . ? Cl5 C2S H2SA 108.2 . . ? Cl7 C2S H2SA 108.2 . . ? 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 N5 Co1 N1 C1 -124.9(6) . . . . ? N4 Co1 N1 C1 70.4(6) . . . . ? N6 Co1 N1 C1 -58.3(7) . . . . ? N3 Co1 N1 C1 143.2(6) . . . . ? N2 Co1 N1 C1 -0.4(5) . . . . ? N5 Co1 N1 O1 46.7(4) . . . . ? N4 Co1 N1 O1 -118.1(4) . . . . ? N6 Co1 N1 O1 113.2(5) . . . . ? N3 Co1 N1 O1 -45.2(4) . . . . ? N2 Co1 N1 O1 171.1(5) . . . . ? N5 Co1 N2 C2 77.5(6) . . . . ? N4 Co1 N2 C2 -117.9(6) . . . . ? N6 Co1 N2 C2 150.3(6) . . . . ? N3 Co1 N2 C2 -52.8(7) . . . . ? N1 Co1 N2 C2 5.8(5) . . . . ? N5 Co1 N2 O2 -117.0(4) . . . . ? N4 Co1 N2 O2 47.6(4) . . . . ? N6 Co1 N2 O2 -44.2(4) . . . . ? N3 Co1 N2 O2 112.7(5) . . . . ? N1 Co1 N2 O2 171.3(5) . . . . ? N5 Co1 N3 C3 157.0(5) . . . . ? N4 Co1 N3 C3 2.1(5) . . . . ? N6 Co1 N3 C3 81.5(5) . . . . ? N1 Co1 N3 C3 -119.7(5) . . . . ? N2 Co1 N3 C3 -64.1(6) . . . . ? N5 Co1 N3 O3 -31.7(4) . . . . ? N4 Co1 N3 O3 173.4(5) . . . . ? N6 Co1 N3 O3 -107.2(5) . . . . ? N1 Co1 N3 O3 51.5(4) . . . . ? N2 Co1 N3 O3 107.1(5) . . . . ? N5 Co1 N4 C4 -69.5(7) . . . . ? N6 Co1 N4 C4 -136.9(5) . . . . ? N3 Co1 N4 C4 0.4(5) . . . . ? N1 Co1 N4 C4 75.1(5) . . . . ? N2 Co1 N4 C4 141.0(5) . . . . ? N5 Co1 N4 O4 104.0(6) . . . . ? N6 Co1 N4 O4 36.6(5) . . . . ? N3 Co1 N4 O4 174.0(5) . . . . ? N1 Co1 N4 O4 -111.4(4) . . . . ? N2 Co1 N4 O4 -45.5(5) . . . . ? N4 Co1 N5 C5 -66.8(7) . . . . ? N6 Co1 N5 C5 3.2(5) . . . . ? N3 Co1 N5 C5 -134.1(5) . . . . ? N1 Co1 N5 C5 143.8(5) . . . . ? N2 Co1 N5 C5 77.6(5) . . . . ? N4 Co1 N5 O5 104.1(6) . . . . ? N6 Co1 N5 O5 174.1(5) . . . . ? N3 Co1 N5 O5 36.9(5) . . . . ? N1 Co1 N5 O5 -45.3(5) . . . . ? N2 Co1 N5 O5 -111.5(5) . . . . ? N5 Co1 N6 C6 -0.3(5) . . . . ? N4 Co1 N6 C6 154.6(5) . . . . ? N3 Co1 N6 C6 79.8(6) . . . . ? N1 Co1 N6 C6 -68.3(6) . . . . ? N2 Co1 N6 C6 -123.3(5) . . . . ? N5 Co1 N6 O6 172.0(5) . . . . ? N4 Co1 N6 O6 -33.1(5) . . . . ? N3 Co1 N6 O6 -107.9(5) . . . . ? N1 Co1 N6 O6 104.0(5) . . . . ? N2 Co1 N6 O6 49.0(4) . . . . ? C1 N1 O1 B1 169.9(6) . . . . ? Co1 N1 O1 B1 -1.7(6) . . . . ? C2 N2 O2 B2 163.1(6) . . . . ? Co1 N2 O2 B2 -2.1(6) . . . . ? C3 N3 O3 B1 160.2(5) . . . . ? Co1 N3 O3 B1 -11.1(6) . . . . ? C4 N4 O4 B2 176.2(5) . . . . ? Co1 N4 O4 B2 2.6(7) . . . . ? C5 N5 O5 B1 172.6(6) . . . . ? Co1 N5 O5 B1 1.7(7) . . . . ? C6 N6 O6 B2 162.9(5) . . . . ? Co1 N6 O6 B2 -9.4(7) . . . . ? N5 O5 B1 F1 -177.0(5) . . . . ? N5 O5 B1 O3 -59.5(7) . . . . ? N5 O5 B1 O1 65.6(7) . . . . ? N3 O3 B1 F1 -178.2(5) . . . . ? N3 O3 B1 O5 63.9(7) . . . . ? N3 O3 B1 O1 -60.2(6) . . . . ? N1 O1 B1 F1 -178.4(5) . . . . ? N1 O1 B1 O5 -60.9(6) . . . . ? N1 O1 B1 O3 63.9(6) . . . . ? N2 O2 B2 F2 -178.4(5) . . . . ? N2 O2 B2 O6 63.9(6) . . . . ? N2 O2 B2 O4 -61.3(6) . . . . ? N6 O6 B2 F2 179.3(5) . . . . ? N6 O6 B2 O2 -62.3(6) . . . . ? N6 O6 B2 O4 62.8(7) . . . . ? N4 O4 B2 F2 -175.7(5) . . . . ? N4 O4 B2 O2 66.7(6) . . . . ? N4 O4 B2 O6 -59.5(7) . . . . ? O1 N1 C1 C2 -176.1(6) . . . . ? Co1 N1 C1 C2 -4.3(9) . . . . ? O2 N2 C2 C1 -176.0(6) . . . . ? Co1 N2 C2 C1 -9.9(9) . . . . ? O2 N2 C2 Cl1 -0.2(9) . . . . ? Co1 N2 C2 Cl1 165.8(4) . . . . ? N1 C1 C2 N2 9.3(10) . . . . ? N1 C1 C2 Cl1 -166.4(6) . . . . ? O3 N3 C3 C4 -175.6(5) . . . . ? Co1 N3 C3 C4 -3.9(7) . . . . ? O3 N3 C3 C7 3.1(9) . . . . ? Co1 N3 C3 C7 174.8(4) . . . . ? O4 N4 C4 C3 -176.3(5) . . . . ? Co1 N4 C4 C3 -2.5(7) . . . . ? O4 N4 C4 C13 3.7(8) . . . . ? Co1 N4 C4 C13 177.5(4) . . . . ? N3 C3 C4 N4 4.0(7) . . . . ? C7 C3 C4 N4 -174.7(5) . . . . ? N3 C3 C4 C13 -176.0(5) . . . . ? C7 C3 C4 C13 5.3(9) . . . . ? O5 N5 C5 C6 -176.5(5) . . . . ? Co1 N5 C5 C6 -5.1(7) . . . . ? O5 N5 C5 C19 1.1(8) . . . . ? Co1 N5 C5 C19 172.5(4) . . . . ? O6 N6 C6 C5 -175.0(5) . . . . ? Co1 N6 C6 C5 -2.2(7) . . . . ? O6 N6 C6 C25 4.6(8) . . . . ? Co1 N6 C6 C25 177.3(4) . . . . ? N5 C5 C6 N6 4.6(8) . . . . ? C19 C5 C6 N6 -173.1(5) . . . . ? N5 C5 C6 C25 -174.9(5) . . . . ? C19 C5 C6 C25 7.4(9) . . . . ? N3 C3 C7 C8 64.2(7) . . . . ? C4 C3 C7 C8 -117.2(5) . . . . ? N3 C3 C7 C12 -118.1(6) . . . . ? C4 C3 C7 C12 60.4(7) . . . . ? C12 C7 C8 C9 0.0 . . . . ? C3 C7 C8 C9 177.7(5) . . . . ? C7 C8 C9 C10 0.0 . . . . ? C8 C9 C10 C11 0.0 . . . . ? C9 C10 C11 C12 0.0 . . . . ? C10 C11 C12 C7 0.0 . . . . ? C8 C7 C12 C11 0.0 . . . . ? C3 C7 C12 C11 -177.7(5) . . . . ? N4 C4 C13 C14 -139.1(5) . . . . ? C3 C4 C13 C14 40.8(7) . . . . ? N4 C4 C13 C18 43.7(7) . . . . ? C3 C4 C13 C18 -136.3(5) . . . . ? C18 C13 C14 C15 0.0 . . . . ? C4 C13 C14 C15 -177.1(4) . . . . ? C13 C14 C15 C16 0.0 . . . . ? C14 C15 C16 C17 0.0 . . . . ? C15 C16 C17 C18 0.0 . . . . ? C16 C17 C18 C13 0.0 . . . . ? C14 C13 C18 C17 0.0 . . . . ? C4 C13 C18 C17 177.1(4) . . . . ? N5 C5 C19 C20 51.8(7) . . . . ? C6 C5 C19 C20 -130.8(5) . . . . ? N5 C5 C19 C24 -128.0(5) . . . . ? C6 C5 C19 C24 49.4(7) . . . . ? C24 C19 C20 C21 0.0 . . . . ? C5 C19 C20 C21 -179.8(4) . . . . ? C19 C20 C21 C22 0.0 . . . . ? C20 C21 C22 C23 0.0 . . . . ? C21 C22 C23 C24 0.0 . . . . ? C22 C23 C24 C19 0.0 . . . . ? C20 C19 C24 C23 0.0 . . . . ? C5 C19 C24 C23 179.8(4) . . . . ? N6 C6 C25 C26 -132.5(5) . . . . ? C5 C6 C25 C26 47.0(7) . . . . ? N6 C6 C25 C30 48.5(7) . . . . ? C5 C6 C25 C30 -132.0(5) . . . . ? C30 C25 C26 C27 0.0 . . . . ? C6 C25 C26 C27 -179.0(4) . . . . ? C25 C26 C27 C28 0.0 . . . . ? C26 C27 C28 C29 0.0 . . . . ? C27 C28 C29 C30 0.0 . . . . ? C28 C29 C30 C25 0.0 . . . . ? C26 C25 C30 C29 0.0 . . . . ? C6 C25 C30 C29 179.0(4) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 2.099 _refine_diff_density_min -1.458 _refine_diff_density_rms 0.131 _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. (2008). G.M. Sheldrick, Acta Cryst. A64 (2008) 112. ; #== data_ab117 _database_code_depnum_ccdc_archive 'CCDC 860526' _vrf_REFLT01_ab117 ; PROBLEM: The number of symmetry-independent reflections cannot exceed the total number of reflections measured RESPONSE:Crystals of C39H42B2Cl2CoF2N8O6 are twins with slightly disoriented domains. The indexing with Cell_Now program (Bruker (2005)) allowed one to decribe the twinning as superposition of two components. The refining of structure was carried out using HKLF5 instruction and additional scale factor (BASF instruction). ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C38 H40 B2 Co F2 N8 O6, C H2 Cl2' _chemical_formula_sum 'C39 H42 B2 Cl2 Co F2 N8 O6' _chemical_formula_weight 908.26 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' Co Co 0.3494 0.9721 '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' _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 10.555(4) _cell_length_b 12.885(4) _cell_length_c 15.480(5) _cell_angle_alpha 83.991(7) _cell_angle_beta 87.570(7) _cell_angle_gamma 86.593(7) _cell_volume 2088.6(12) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 876 _cell_measurement_theta_min 2.44 _cell_measurement_theta_max 26.7 _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.550 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.150 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.444 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 938 _exptl_absorpt_coefficient_mu 0.604 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.750 _exptl_absorpt_correction_T_max 0.915 _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 '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8144 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0401 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.32 _diffrn_reflns_theta_max 26.00 _reflns_number_total 8145 _reflns_number_gt 7246 _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^)+(0.0100P)^2^+6.0000P] 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 8145 _refine_ls_number_parameters 549 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0583 _refine_ls_R_factor_gt 0.0496 _refine_ls_wR_factor_ref 0.1089 _refine_ls_wR_factor_gt 0.1035 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_restrained_S_all 1.006 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.13362(5) 0.17971(4) 0.24094(3) 0.01259(11) Uani 1 1 d . . . F1 F 0.0774(2) 0.14486(17) -0.03120(13) 0.0205(5) Uani 1 1 d . . . F2 F 0.1820(2) 0.19421(17) 0.51765(13) 0.0183(5) Uani 1 1 d . . . O1 O 0.2293(2) 0.1821(2) 0.06150(15) 0.0169(5) Uani 1 1 d . . . O2 O 0.2843(2) 0.1585(2) 0.39096(16) 0.0182(6) Uani 1 1 d . . . O3 O 0.0025(2) 0.2295(2) 0.08392(16) 0.0178(6) Uani 1 1 d . . . O4 O 0.1004(3) 0.2861(2) 0.39576(16) 0.0174(6) Uani 1 1 d . . . O5 O 0.0765(2) 0.0447(2) 0.10097(16) 0.0170(5) Uani 1 1 d . . . O6 O 0.0728(2) 0.0969(2) 0.43214(16) 0.0154(5) Uani 1 1 d . . . N1 N 0.2609(3) 0.1838(2) 0.14578(17) 0.0121(6) Uani 1 1 d . . . N2 N 0.2822(3) 0.1540(2) 0.30266(19) 0.0161(7) Uani 1 1 d . . . N3 N 0.0121(3) 0.2501(2) 0.16776(19) 0.0147(6) Uani 1 1 d . . . N4 N 0.0739(3) 0.2891(2) 0.30977(19) 0.0141(6) Uani 1 1 d . . . N5 N 0.0969(3) 0.0435(2) 0.18999(18) 0.0142(6) Uani 1 1 d . . . N6 N 0.0477(3) 0.0828(2) 0.34492(19) 0.0134(6) Uani 1 1 d . . . N7 N -0.0396(3) -0.0958(3) 0.2077(2) 0.0254(8) Uani 1 1 d . . . H7N H -0.0400 -0.0931 0.1495 0.031 Uiso 1 1 d R . . N8 N 0.0584(3) -0.0963(3) 0.3920(2) 0.0214(7) Uani 1 1 d . . . H8N H 0.0592 -0.0881 0.4489 0.026 Uiso 1 1 d R . . C1 C 0.3784(3) 0.1551(3) 0.1663(2) 0.0131(7) Uani 1 1 d . . . C2 C 0.3918(3) 0.1436(3) 0.2610(2) 0.0152(7) Uani 1 1 d . . . C3 C -0.0453(3) 0.3346(3) 0.1909(2) 0.0151(7) Uani 1 1 d . . . C4 C -0.0199(3) 0.3520(3) 0.2800(2) 0.0144(7) Uani 1 1 d . . . C5 C 0.0331(4) -0.0251(3) 0.2377(2) 0.0172(8) Uani 1 1 d . . . C6 C 0.0468(3) -0.0148(3) 0.3317(2) 0.0148(7) Uani 1 1 d . . . C7 C 0.4821(3) 0.1337(3) 0.1030(2) 0.0156(7) Uani 1 1 d . . . C8 C 0.5553(4) 0.0399(3) 0.1142(3) 0.0255(9) Uani 1 1 d . . . H8A H 0.5371 -0.0108 0.1615 0.031 Uiso 1 1 calc R . . C9 C 0.6547(4) 0.0213(4) 0.0557(3) 0.0344(11) Uani 1 1 d . . . H9A H 0.7035 -0.0432 0.0625 0.041 Uiso 1 1 calc R . . C10 C 0.6839(4) 0.0938(4) -0.0117(3) 0.0375(12) Uani 1 1 d . . . H10A H 0.7541 0.0805 -0.0502 0.045 Uiso 1 1 calc R . . C11 C 0.6109(4) 0.1870(4) -0.0240(3) 0.0328(10) Uani 1 1 d . . . H11A H 0.6302 0.2371 -0.0715 0.039 Uiso 1 1 calc R . . C12 C 0.5099(4) 0.2069(3) 0.0332(3) 0.0233(9) Uani 1 1 d . . . H12A H 0.4597 0.2706 0.0248 0.028 Uiso 1 1 calc R . . C13 C 0.5133(3) 0.1188(3) 0.3048(2) 0.0175(8) Uani 1 1 d . . . C14 C 0.5195(4) 0.0380(3) 0.3719(3) 0.0208(8) Uani 1 1 d . . . H14A H 0.4461 0.0006 0.3889 0.025 Uiso 1 1 calc R . . C15 C 0.6322(4) 0.0114(3) 0.4144(3) 0.0261(9) Uani 1 1 d . . . H15A H 0.6356 -0.0434 0.4604 0.031 Uiso 1 1 calc R . . C16 C 0.7386(4) 0.0652(4) 0.3891(3) 0.0248(9) Uani 1 1 d . . . H16A H 0.8154 0.0483 0.4186 0.030 Uiso 1 1 calc R . . C17 C 0.7345(4) 0.1432(3) 0.3213(3) 0.0220(9) Uani 1 1 d . . . H17A H 0.8091 0.1787 0.3038 0.026 Uiso 1 1 calc R . . C18 C 0.6227(3) 0.1709(3) 0.2780(2) 0.0190(8) Uani 1 1 d . . . H18A H 0.6208 0.2246 0.2310 0.023 Uiso 1 1 calc R . . C19 C -0.1186(3) 0.4106(3) 0.1309(2) 0.0168(8) Uani 1 1 d . . . C20 C -0.0899(4) 0.5150(3) 0.1230(3) 0.0236(9) Uani 1 1 d . . . H20A H -0.0291 0.5377 0.1594 0.028 Uiso 1 1 calc R . . C21 C -0.1494(5) 0.5858(3) 0.0626(3) 0.0334(11) Uani 1 1 d . . . H21A H -0.1273 0.6567 0.0561 0.040 Uiso 1 1 calc R . . C22 C -0.2409(5) 0.5538(4) 0.0116(3) 0.0348(11) Uani 1 1 d . . . H22A H -0.2822 0.6030 -0.0294 0.042 Uiso 1 1 calc R . . C23 C -0.2727(4) 0.4511(4) 0.0198(3) 0.0314(10) Uani 1 1 d . . . H23A H -0.3364 0.4298 -0.0151 0.038 Uiso 1 1 calc R . . C24 C -0.2115(4) 0.3788(3) 0.0790(3) 0.0207(8) Uani 1 1 d . . . H24A H -0.2327 0.3077 0.0844 0.025 Uiso 1 1 calc R . . C25 C -0.0988(4) 0.4233(3) 0.3314(2) 0.0156(8) Uani 1 1 d . . . C26 C -0.2303(4) 0.4250(3) 0.3287(3) 0.0221(8) Uani 1 1 d . . . H26A H -0.2687 0.3819 0.2922 0.026 Uiso 1 1 calc R . . C27 C -0.3059(4) 0.4890(3) 0.3784(3) 0.0278(10) Uani 1 1 d . . . H27A H -0.3958 0.4879 0.3778 0.033 Uiso 1 1 calc R . . C28 C -0.2504(4) 0.5547(3) 0.4291(3) 0.0265(10) Uani 1 1 d . . . H28A H -0.3025 0.5987 0.4631 0.032 Uiso 1 1 calc R . . C29 C -0.1203(4) 0.5568(3) 0.4306(3) 0.0251(9) Uani 1 1 d . . . H29A H -0.0828 0.6033 0.4644 0.030 Uiso 1 1 calc R . . C30 C -0.0438(4) 0.4905(3) 0.3824(3) 0.0213(9) Uani 1 1 d . . . H30A H 0.0461 0.4910 0.3841 0.026 Uiso 1 1 calc R . . C31 C -0.1647(5) -0.1210(4) 0.2520(3) 0.0399(12) Uani 1 1 d . . . H31A H -0.1532 -0.1349 0.3154 0.048 Uiso 1 1 calc R . . H31B H -0.2252 -0.0596 0.2422 0.048 Uiso 1 1 calc R . . C32 C -0.2183(5) -0.2106(4) 0.2213(3) 0.0392(12) Uani 1 1 d . . . H32A H -0.1577 -0.2717 0.2323 0.047 Uiso 1 1 calc R . . H32B H -0.2263 -0.1970 0.1576 0.047 Uiso 1 1 calc R . . C33 C -0.3439(5) -0.2385(3) 0.2606(3) 0.0312(10) Uani 1 1 d . . . H33A H -0.3996 -0.1739 0.2601 0.037 Uiso 1 1 calc R . . H33B H -0.3323 -0.2656 0.3222 0.037 Uiso 1 1 calc R . . C34 C -0.4109(6) -0.3175(5) 0.2179(4) 0.0620(18) Uani 1 1 d . . . H34A H -0.4946 -0.3271 0.2465 0.093 Uiso 1 1 calc R . . H34B H -0.3608 -0.3842 0.2227 0.093 Uiso 1 1 calc R . . H34C H -0.4213 -0.2929 0.1564 0.093 Uiso 1 1 calc R . . C35 C 0.0855(4) -0.2060(3) 0.3777(3) 0.0270(10) Uani 1 1 d . . . H35A H 0.1122 -0.2106 0.3161 0.032 Uiso 1 1 calc R . . H35B H 0.0074 -0.2446 0.3899 0.032 Uiso 1 1 calc R . . C36 C 0.1888(5) -0.2556(3) 0.4353(3) 0.0332(11) Uani 1 1 d . . . H36A H 0.1976 -0.3314 0.4289 0.040 Uiso 1 1 calc R . . H36B H 0.1634 -0.2475 0.4966 0.040 Uiso 1 1 calc R . . C37 C 0.3167(5) -0.2088(4) 0.4148(3) 0.0371(12) Uani 1 1 d . . . H37A H 0.3089 -0.1337 0.4236 0.045 Uiso 1 1 calc R . . H37B H 0.3406 -0.2144 0.3528 0.045 Uiso 1 1 calc R . . C38 C 0.4223(5) -0.2625(5) 0.4711(4) 0.0490(14) Uani 1 1 d . . . H38A H 0.5023 -0.2293 0.4552 0.074 Uiso 1 1 calc R . . H38B H 0.4320 -0.3366 0.4617 0.074 Uiso 1 1 calc R . . H38C H 0.4002 -0.2559 0.5325 0.074 Uiso 1 1 calc R . . B1 B 0.0969(4) 0.1486(3) 0.0560(3) 0.0174(9) Uani 1 1 d . . . B2 B 0.1582(4) 0.1831(4) 0.4332(3) 0.0159(8) Uani 1 1 d . . . C1S C 0.3262(5) 0.4267(4) 0.2413(4) 0.0449(3) Uani 1 1 d . . . H1SA H 0.3416 0.3958 0.2993 0.054 Uiso 0.40 1 d PR . . H1SB H 0.2701 0.3837 0.2157 0.054 Uiso 0.40 1 d PR . . H1SC H 0.3181 0.3573 0.2696 0.054 Uiso 0.60 1 d PR . . H1SD H 0.2571 0.4421 0.2030 0.054 Uiso 0.60 1 d PR . . Cl1 Cl 0.46730(13) 0.43029(10) 0.18164(9) 0.0449(3) Uani 1 1 d . . . Cl2 Cl 0.2502(3) 0.5567(3) 0.2453(3) 0.0815(10) Uani 0.60 1 d P . . Cl2' Cl 0.3154(5) 0.5151(4) 0.3208(4) 0.0831(17) Uani 0.40 1 d P . . 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 0.0106(2) 0.0171(2) 0.0099(2) -0.0019(2) -0.00141(17) 0.0022(2) F1 0.0248(12) 0.0258(12) 0.0109(10) -0.0035(9) -0.0004(9) 0.0004(9) F2 0.0188(11) 0.0227(12) 0.0138(11) -0.0028(9) -0.0039(8) 0.0008(9) O1 0.0160(12) 0.0248(14) 0.0091(12) 0.0002(11) 0.0000(9) 0.0010(12) O2 0.0146(13) 0.0283(16) 0.0113(12) -0.0004(11) -0.0039(10) 0.0018(11) O3 0.0186(14) 0.0268(15) 0.0082(12) -0.0056(11) -0.0035(10) 0.0072(11) O4 0.0240(14) 0.0170(13) 0.0119(13) -0.0042(10) -0.0065(11) 0.0015(11) O5 0.0225(14) 0.0215(14) 0.0078(12) -0.0047(10) 0.0012(10) -0.0022(11) O6 0.0203(13) 0.0172(13) 0.0094(12) -0.0043(10) 0.0010(10) -0.0022(11) N1 0.0154(14) 0.0136(14) 0.0077(13) -0.0008(12) -0.0027(11) -0.0021(13) N2 0.0167(16) 0.0223(17) 0.0094(15) -0.0020(12) 0.0005(12) -0.0016(13) N3 0.0116(15) 0.0239(17) 0.0086(14) -0.0018(13) -0.0015(11) -0.0006(13) N4 0.0151(15) 0.0154(15) 0.0125(15) -0.0012(12) -0.0041(12) -0.0035(12) N5 0.0162(15) 0.0172(16) 0.0092(14) -0.0015(12) 0.0012(12) -0.0007(12) N6 0.0134(15) 0.0166(16) 0.0101(15) -0.0019(12) 0.0005(11) 0.0001(12) N7 0.037(2) 0.032(2) 0.0095(16) -0.0084(14) 0.0034(14) -0.0187(17) N8 0.0331(19) 0.0174(16) 0.0143(16) -0.0049(13) 0.0059(14) -0.0062(14) C1 0.0127(17) 0.0098(17) 0.0166(18) -0.0003(13) -0.0004(14) -0.0018(13) C2 0.0092(17) 0.0158(17) 0.0202(19) -0.0023(15) -0.0005(14) 0.0020(14) C3 0.0122(17) 0.0195(19) 0.0136(18) 0.0000(15) -0.0018(14) -0.0023(14) C4 0.0168(18) 0.0134(17) 0.0127(18) 0.0000(14) -0.0008(14) -0.0014(14) C5 0.0188(19) 0.0187(19) 0.0145(18) -0.0026(15) 0.0010(15) -0.0040(15) C6 0.0128(17) 0.0201(19) 0.0122(17) -0.0035(14) 0.0025(14) -0.0046(14) C7 0.0137(18) 0.0160(18) 0.0177(18) -0.0038(15) -0.0005(14) -0.0019(14) C8 0.024(2) 0.027(2) 0.026(2) -0.0092(18) -0.0037(17) 0.0042(18) C9 0.028(2) 0.037(3) 0.040(3) -0.018(2) -0.005(2) 0.016(2) C10 0.020(2) 0.057(3) 0.039(3) -0.024(2) 0.0105(19) 0.001(2) C11 0.027(2) 0.041(3) 0.030(2) -0.009(2) 0.0124(18) -0.007(2) C12 0.021(2) 0.022(2) 0.028(2) -0.0057(17) 0.0049(17) -0.0030(16) C13 0.0111(18) 0.021(2) 0.020(2) -0.0018(15) -0.0008(15) 0.0028(15) C14 0.0139(18) 0.024(2) 0.023(2) 0.0051(17) 0.0030(15) -0.0011(16) C15 0.022(2) 0.033(2) 0.020(2) 0.0104(18) 0.0023(16) 0.0083(18) C16 0.0108(18) 0.040(3) 0.022(2) 0.0004(18) -0.0044(16) 0.0066(17) C17 0.0116(19) 0.028(2) 0.026(2) -0.0032(17) 0.0027(16) -0.0023(15) C18 0.0174(18) 0.0195(19) 0.0187(18) 0.0021(16) 0.0007(14) 0.0019(16) C19 0.0146(18) 0.021(2) 0.0133(18) -0.0012(15) 0.0016(14) 0.0057(15) C20 0.030(2) 0.021(2) 0.020(2) 0.0008(16) -0.0044(17) -0.0027(17) C21 0.053(3) 0.019(2) 0.026(2) 0.0027(18) -0.004(2) 0.002(2) C22 0.043(3) 0.035(3) 0.025(2) 0.000(2) -0.015(2) 0.019(2) C23 0.030(2) 0.034(3) 0.030(2) -0.002(2) -0.0137(19) 0.005(2) C24 0.019(2) 0.021(2) 0.022(2) -0.0020(16) -0.0056(16) 0.0056(16) C25 0.0215(19) 0.0110(17) 0.0138(17) 0.0005(14) -0.0018(15) 0.0024(15) C26 0.024(2) 0.023(2) 0.020(2) -0.0037(16) -0.0030(16) 0.0001(17) C27 0.026(2) 0.028(2) 0.028(2) 0.0000(18) 0.0038(18) 0.0073(18) C28 0.038(3) 0.021(2) 0.019(2) -0.0025(17) 0.0015(18) 0.0109(18) C29 0.043(3) 0.0146(19) 0.018(2) -0.0032(16) -0.0058(18) 0.0024(18) C30 0.030(2) 0.0150(19) 0.018(2) 0.0033(16) -0.0034(17) 0.0011(16) C31 0.042(3) 0.059(3) 0.021(2) -0.005(2) 0.002(2) -0.021(2) C32 0.037(3) 0.061(3) 0.022(2) -0.004(2) -0.003(2) -0.020(2) C33 0.037(3) 0.027(2) 0.030(2) -0.0004(19) 0.000(2) -0.012(2) C34 0.056(4) 0.080(5) 0.052(4) 0.003(3) -0.004(3) -0.037(3) C35 0.043(3) 0.017(2) 0.022(2) -0.0059(16) 0.0100(18) -0.0057(18) C36 0.049(3) 0.017(2) 0.031(2) -0.0001(18) 0.010(2) 0.004(2) C37 0.044(3) 0.031(3) 0.034(3) 0.002(2) 0.015(2) 0.006(2) C38 0.043(3) 0.052(3) 0.048(3) 0.000(3) 0.013(3) 0.016(3) B1 0.017(2) 0.019(2) 0.017(2) -0.0031(17) -0.0001(16) -0.0025(17) B2 0.017(2) 0.017(2) 0.0133(19) -0.0007(18) -0.0022(15) -0.0022(18) C1S 0.0426(7) 0.0416(7) 0.0522(8) -0.0117(6) -0.0006(6) -0.0047(6) Cl1 0.0426(7) 0.0416(7) 0.0522(8) -0.0117(6) -0.0006(6) -0.0047(6) Cl2 0.0566(17) 0.075(2) 0.119(3) -0.048(2) 0.0385(18) -0.0210(15) Cl2' 0.064(3) 0.079(3) 0.114(4) -0.053(3) 0.056(3) -0.036(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 N2 1.866(3) . ? Co1 N3 1.876(3) . ? Co1 N4 1.916(3) . ? Co1 N1 1.950(3) . ? Co1 N5 2.061(3) . ? Co1 N6 2.136(3) . ? F1 B1 1.380(5) . ? F2 B2 1.365(5) . ? O1 N1 1.363(3) . ? O1 B1 1.495(5) . ? O2 N2 1.375(4) . ? O2 B2 1.489(5) . ? O3 N3 1.361(4) . ? O3 B1 1.484(5) . ? O4 N4 1.368(4) . ? O4 B2 1.498(5) . ? O5 N5 1.402(4) . ? O5 B1 1.467(5) . ? O6 N6 1.419(4) . ? O6 B2 1.474(5) . ? N1 C1 1.315(4) . ? N2 C2 1.308(5) . ? N3 C3 1.291(5) . ? N4 C4 1.309(5) . ? N5 C5 1.294(5) . ? N6 C6 1.297(5) . ? N7 C5 1.355(5) . ? N7 C31 1.499(6) . ? N7 H7N 0.8980 . ? N8 C6 1.334(5) . ? N8 C35 1.462(5) . ? N8 H8N 0.8985 . ? C1 C2 1.469(5) . ? C1 C7 1.472(5) . ? C2 C13 1.478(5) . ? C3 C4 1.460(5) . ? C3 C19 1.484(5) . ? C4 C25 1.475(5) . ? C5 C6 1.489(5) . ? C7 C8 1.394(5) . ? C7 C12 1.391(6) . ? C8 C9 1.383(6) . ? C8 H8A 0.9500 . ? C9 C10 1.362(7) . ? C9 H9A 0.9500 . ? C10 C11 1.388(7) . ? C10 H10A 0.9500 . ? C11 C12 1.386(5) . ? C11 H11A 0.9500 . ? C12 H12A 0.9500 . ? C13 C14 1.393(5) . ? C13 C18 1.396(5) . ? C14 C15 1.390(6) . ? C14 H14A 0.9500 . ? C15 C16 1.377(6) . ? C15 H15A 0.9500 . ? C16 C17 1.375(6) . ? C16 H16A 0.9500 . ? C17 C18 1.392(5) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 C20 1.388(6) . ? C19 C24 1.399(5) . ? C20 C21 1.380(6) . ? C20 H20A 0.9500 . ? C21 C22 1.380(7) . ? C21 H21A 0.9500 . ? C22 C23 1.375(7) . ? C22 H22A 0.9500 . ? C23 C24 1.388(6) . ? C23 H23A 0.9500 . ? C24 H24A 0.9500 . ? C25 C30 1.397(5) . ? C25 C26 1.389(5) . ? C26 C27 1.383(6) . ? C26 H26A 0.9500 . ? C27 C28 1.382(6) . ? C27 H27A 0.9500 . ? C28 C29 1.376(6) . ? C28 H28A 0.9500 . ? C29 C30 1.392(6) . ? C29 H29A 0.9500 . ? C30 H30A 0.9500 . ? C31 C32 1.447(7) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.483(6) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.497(7) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.507(7) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.519(7) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.532(7) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C1S Cl1 1.719(5) . ? C1S Cl2' 1.758(7) . ? C1S Cl2 1.820(6) . ? C1S H1SA 0.9591 . ? C1S H1SB 0.9590 . ? C1S H1SC 0.9597 . ? C1S H1SD 0.9591 . ? Cl2 Cl2' 1.422(7) . ? Cl2 H1SD 1.6732 . ? Cl2' H1SA 1.6122 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Co1 N3 159.59(14) . . ? N2 Co1 N4 92.31(13) . . ? N3 Co1 N4 79.66(13) . . ? N2 Co1 N1 79.34(12) . . ? N3 Co1 N1 91.06(13) . . ? N4 Co1 N1 128.84(13) . . ? N2 Co1 N5 107.45(13) . . ? N3 Co1 N5 88.42(13) . . ? N4 Co1 N5 147.88(13) . . ? N1 Co1 N5 80.64(12) . . ? N2 Co1 N6 85.41(12) . . ? N3 Co1 N6 111.82(12) . . ? N4 Co1 N6 82.81(12) . . ? N1 Co1 N6 144.92(12) . . ? N5 Co1 N6 74.09(12) . . ? N1 O1 B1 111.1(3) . . ? N2 O2 B2 114.6(3) . . ? N3 O3 B1 114.2(3) . . ? N4 O4 B2 113.7(3) . . ? N5 O5 B1 110.4(3) . . ? N6 O6 B2 109.5(3) . . ? C1 N1 O1 117.8(3) . . ? C1 N1 Co1 116.7(2) . . ? O1 N1 Co1 122.1(2) . . ? C2 N2 O2 117.1(3) . . ? C2 N2 Co1 120.0(2) . . ? O2 N2 Co1 122.4(2) . . ? C3 N3 O3 117.6(3) . . ? C3 N3 Co1 118.6(2) . . ? O3 N3 Co1 122.2(2) . . ? C4 N4 O4 118.4(3) . . ? C4 N4 Co1 117.3(2) . . ? O4 N4 Co1 121.8(2) . . ? C5 N5 O5 113.1(3) . . ? C5 N5 Co1 118.4(2) . . ? O5 N5 Co1 120.1(2) . . ? C6 N6 O6 112.7(3) . . ? C6 N6 Co1 114.3(2) . . ? O6 N6 Co1 119.6(2) . . ? C5 N7 C31 120.5(3) . . ? C5 N7 H7N 114.3 . . ? C31 N7 H7N 113.8 . . ? C6 N8 C35 127.2(3) . . ? C6 N8 H8N 121.8 . . ? C35 N8 H8N 110.7 . . ? N1 C1 C2 111.3(3) . . ? N1 C1 C7 124.5(3) . . ? C2 C1 C7 124.2(3) . . ? N2 C2 C1 111.8(3) . . ? N2 C2 C13 123.5(3) . . ? C1 C2 C13 124.6(3) . . ? N3 C3 C4 112.4(3) . . ? N3 C3 C19 123.7(3) . . ? C4 C3 C19 123.7(3) . . ? N4 C4 C3 110.7(3) . . ? N4 C4 C25 125.2(3) . . ? C3 C4 C25 123.7(3) . . ? N5 C5 N7 125.6(3) . . ? N5 C5 C6 110.8(3) . . ? N7 C5 C6 123.6(3) . . ? N6 C6 N8 126.1(3) . . ? N6 C6 C5 110.4(3) . . ? N8 C6 C5 123.5(3) . . ? C8 C7 C12 119.6(4) . . ? C8 C7 C1 119.6(4) . . ? C12 C7 C1 120.8(3) . . ? C7 C8 C9 119.3(4) . . ? C7 C8 H8A 120.3 . . ? C9 C8 H8A 120.3 . . ? C10 C9 C8 121.3(4) . . ? C10 C9 H9A 119.4 . . ? C8 C9 H9A 119.4 . . ? C9 C10 C11 119.9(4) . . ? C9 C10 H10A 120.0 . . ? C11 C10 H10A 120.0 . . ? C10 C11 C12 119.9(4) . . ? C10 C11 H11A 120.1 . . ? C12 C11 H11A 120.1 . . ? C11 C12 C7 120.0(4) . . ? C11 C12 H12A 120.0 . . ? C7 C12 H12A 120.0 . . ? C14 C13 C18 119.4(3) . . ? C14 C13 C2 118.8(3) . . ? C18 C13 C2 121.8(3) . . ? C15 C14 C13 120.7(4) . . ? C15 C14 H14A 119.7 . . ? C13 C14 H14A 119.7 . . ? C16 C15 C14 119.4(4) . . ? C16 C15 H15A 120.3 . . ? C14 C15 H15A 120.3 . . ? C17 C16 C15 120.4(4) . . ? C17 C16 H16A 119.8 . . ? C15 C16 H16A 119.8 . . ? C16 C17 C18 121.0(4) . . ? C16 C17 H17A 119.5 . . ? C18 C17 H17A 119.5 . . ? C13 C18 C17 119.0(4) . . ? C13 C18 H18A 120.5 . . ? C17 C18 H18A 120.5 . . ? C20 C19 C24 119.3(4) . . ? C20 C19 C3 119.1(4) . . ? C24 C19 C3 121.5(3) . . ? C21 C20 C19 120.3(4) . . ? C21 C20 H20A 119.9 . . ? C19 C20 H20A 119.9 . . ? C22 C21 C20 120.1(4) . . ? C22 C21 H21A 120.0 . . ? C20 C21 H21A 120.0 . . ? C21 C22 C23 120.5(4) . . ? C21 C22 H22A 119.7 . . ? C23 C22 H22A 119.7 . . ? C24 C23 C22 119.9(4) . . ? C24 C23 H23A 120.1 . . ? C22 C23 H23A 120.1 . . ? C23 C24 C19 119.9(4) . . ? C23 C24 H24A 120.0 . . ? C19 C24 H24A 120.0 . . ? C30 C25 C26 119.0(3) . . ? C30 C25 C4 121.2(3) . . ? C26 C25 C4 119.8(3) . . ? C27 C26 C25 120.6(4) . . ? C27 C26 H26A 119.7 . . ? C25 C26 H26A 119.7 . . ? C28 C27 C26 119.9(4) . . ? C28 C27 H27A 120.1 . . ? C26 C27 H27A 120.1 . . ? C29 C28 C27 120.5(4) . . ? C29 C28 H28A 119.8 . . ? C27 C28 H28A 119.8 . . ? C28 C29 C30 119.9(4) . . ? C28 C29 H29A 120.1 . . ? C30 C29 H29A 120.1 . . ? C25 C30 C29 120.1(4) . . ? C25 C30 H30A 119.9 . . ? C29 C30 H30A 119.9 . . ? C32 C31 N7 112.8(4) . . ? C32 C31 H31A 109.0 . . ? N7 C31 H31A 109.0 . . ? C32 C31 H31B 109.0 . . ? N7 C31 H31B 109.0 . . ? H31A C31 H31B 107.8 . . ? C31 C32 C33 115.8(4) . . ? C31 C32 H32A 108.3 . . ? C33 C32 H32A 108.3 . . ? C31 C32 H32B 108.3 . . ? C33 C32 H32B 108.3 . . ? H32A C32 H32B 107.4 . . ? C32 C33 C34 116.0(4) . . ? C32 C33 H33A 108.3 . . ? C34 C33 H33A 108.3 . . ? C32 C33 H33B 108.3 . . ? C34 C33 H33B 108.3 . . ? H33A C33 H33B 107.4 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? N8 C35 C36 111.3(4) . . ? N8 C35 H35A 109.4 . . ? C36 C35 H35A 109.4 . . ? N8 C35 H35B 109.4 . . ? C36 C35 H35B 109.4 . . ? H35A C35 H35B 108.0 . . ? C35 C36 C37 113.2(4) . . ? C35 C36 H36A 108.9 . . ? C37 C36 H36A 108.9 . . ? C35 C36 H36B 108.9 . . ? C37 C36 H36B 108.9 . . ? H36A C36 H36B 107.7 . . ? C36 C37 C38 113.0(4) . . ? C36 C37 H37A 109.0 . . ? C38 C37 H37A 109.0 . . ? C36 C37 H37B 109.0 . . ? C38 C37 H37B 109.0 . . ? H37A C37 H37B 107.8 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? F1 B1 O5 107.9(3) . . ? F1 B1 O3 105.1(3) . . ? O5 B1 O3 112.5(3) . . ? F1 B1 O1 106.2(3) . . ? O5 B1 O1 113.5(3) . . ? O3 B1 O1 111.0(3) . . ? F2 B2 O6 108.3(3) . . ? F2 B2 O2 105.6(3) . . ? O6 B2 O2 111.5(3) . . ? F2 B2 O4 106.3(3) . . ? O6 B2 O4 112.9(3) . . ? O2 B2 O4 111.7(3) . . ? Cl1 C1S Cl2' 112.9(3) . . ? Cl1 C1S Cl2 111.6(3) . . ? Cl2' C1S Cl2 46.8(3) . . ? Cl1 C1S H1SA 109.4 . . ? Cl2' C1S H1SA 65.2 . . ? Cl2 C1S H1SA 109.5 . . ? Cl1 C1S H1SB 109.2 . . ? Cl2' C1S H1SB 137.1 . . ? Cl2 C1S H1SB 109.0 . . ? H1SA C1S H1SB 108.0 . . ? Cl1 C1S H1SC 108.9 . . ? Cl2' C1S H1SC 108.7 . . ? Cl2 C1S H1SC 138.7 . . ? H1SA C1S H1SC 47.3 . . ? H1SB C1S H1SC 63.6 . . ? Cl1 C1S H1SD 109.2 . . ? Cl2' C1S H1SD 109.1 . . ? Cl2 C1S H1SD 65.8 . . ? H1SA C1S H1SD 139.5 . . ? H1SB C1S H1SD 46.9 . . ? H1SC C1S H1SD 107.9 . . ? Cl2' Cl2 C1S 64.3(3) . . ? Cl2' Cl2 H1SD 93.6 . . ? C1S Cl2 H1SD 31.5 . . ? Cl2 Cl2' C1S 68.9(3) . . ? Cl2 Cl2' H1SA 99.7 . . ? C1S Cl2' H1SA 32.7 . . ? 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 143.6(3) . . . . ? B1 O1 N1 Co1 -15.1(4) . . . . ? N2 Co1 N1 C1 8.4(3) . . . . ? N3 Co1 N1 C1 170.3(3) . . . . ? N4 Co1 N1 C1 92.7(3) . . . . ? N5 Co1 N1 C1 -101.5(3) . . . . ? N6 Co1 N1 C1 -57.4(4) . . . . ? N2 Co1 N1 O1 167.3(3) . . . . ? N3 Co1 N1 O1 -30.8(3) . . . . ? N4 Co1 N1 O1 -108.3(3) . . . . ? N5 Co1 N1 O1 57.4(3) . . . . ? N6 Co1 N1 O1 101.5(3) . . . . ? B2 O2 N2 C2 173.0(3) . . . . ? B2 O2 N2 Co1 1.3(4) . . . . ? N3 Co1 N2 C2 -67.6(5) . . . . ? N4 Co1 N2 C2 -133.6(3) . . . . ? N1 Co1 N2 C2 -4.5(3) . . . . ? N5 Co1 N2 C2 72.1(3) . . . . ? N6 Co1 N2 C2 143.8(3) . . . . ? N3 Co1 N2 O2 103.9(4) . . . . ? N4 Co1 N2 O2 37.9(3) . . . . ? N1 Co1 N2 O2 167.1(3) . . . . ? N5 Co1 N2 O2 -116.4(3) . . . . ? N6 Co1 N2 O2 -44.7(3) . . . . ? B1 O3 N3 C3 164.3(3) . . . . ? B1 O3 N3 Co1 -0.9(4) . . . . ? N2 Co1 N3 C3 -64.3(5) . . . . ? N4 Co1 N3 C3 3.8(3) . . . . ? N1 Co1 N3 C3 -125.6(3) . . . . ? N5 Co1 N3 C3 153.8(3) . . . . ? N6 Co1 N3 C3 81.7(3) . . . . ? N2 Co1 N3 O3 100.8(4) . . . . ? N4 Co1 N3 O3 168.9(3) . . . . ? N1 Co1 N3 O3 39.6(3) . . . . ? N5 Co1 N3 O3 -41.0(3) . . . . ? N6 Co1 N3 O3 -113.2(3) . . . . ? B2 O4 N4 C4 151.5(3) . . . . ? B2 O4 N4 Co1 -10.4(4) . . . . ? N2 Co1 N4 C4 165.0(3) . . . . ? N3 Co1 N4 C4 3.9(3) . . . . ? N1 Co1 N4 C4 86.8(3) . . . . ? N5 Co1 N4 C4 -66.0(4) . . . . ? N6 Co1 N4 C4 -109.9(3) . . . . ? N2 Co1 N4 O4 -32.9(3) . . . . ? N3 Co1 N4 O4 165.9(3) . . . . ? N1 Co1 N4 O4 -111.1(3) . . . . ? N5 Co1 N4 O4 96.0(3) . . . . ? N6 Co1 N4 O4 52.1(3) . . . . ? B1 O5 N5 C5 152.8(3) . . . . ? B1 O5 N5 Co1 5.0(3) . . . . ? N2 Co1 N5 C5 86.5(3) . . . . ? N3 Co1 N5 C5 -106.6(3) . . . . ? N4 Co1 N5 C5 -39.0(4) . . . . ? N1 Co1 N5 C5 162.1(3) . . . . ? N6 Co1 N5 C5 6.6(3) . . . . ? N2 Co1 N5 O5 -127.4(2) . . . . ? N3 Co1 N5 O5 39.6(2) . . . . ? N4 Co1 N5 O5 107.1(3) . . . . ? N1 Co1 N5 O5 -51.8(2) . . . . ? N6 Co1 N5 O5 152.8(3) . . . . ? B2 O6 N6 C6 139.6(3) . . . . ? B2 O6 N6 Co1 0.9(3) . . . . ? N2 Co1 N6 C6 -93.2(3) . . . . ? N3 Co1 N6 C6 98.1(3) . . . . ? N4 Co1 N6 C6 173.9(3) . . . . ? N1 Co1 N6 C6 -29.2(4) . . . . ? N5 Co1 N6 C6 16.4(3) . . . . ? N2 Co1 N6 O6 44.9(2) . . . . ? N3 Co1 N6 O6 -123.8(2) . . . . ? N4 Co1 N6 O6 -48.0(2) . . . . ? N1 Co1 N6 O6 109.0(3) . . . . ? N5 Co1 N6 O6 154.5(2) . . . . ? O1 N1 C1 C2 -170.1(3) . . . . ? Co1 N1 C1 C2 -10.3(4) . . . . ? O1 N1 C1 C7 7.9(5) . . . . ? Co1 N1 C1 C7 167.7(3) . . . . ? O2 N2 C2 C1 -171.7(3) . . . . ? Co1 N2 C2 C1 0.3(4) . . . . ? O2 N2 C2 C13 10.7(5) . . . . ? Co1 N2 C2 C13 -177.3(3) . . . . ? N1 C1 C2 N2 6.5(4) . . . . ? C7 C1 C2 N2 -171.5(3) . . . . ? N1 C1 C2 C13 -175.9(3) . . . . ? C7 C1 C2 C13 6.1(6) . . . . ? O3 N3 C3 C4 -175.6(3) . . . . ? Co1 N3 C3 C4 -9.8(4) . . . . ? O3 N3 C3 C19 -1.2(5) . . . . ? Co1 N3 C3 C19 164.6(3) . . . . ? O4 N4 C4 C3 -172.3(3) . . . . ? Co1 N4 C4 C3 -9.6(4) . . . . ? O4 N4 C4 C25 1.7(5) . . . . ? Co1 N4 C4 C25 164.3(3) . . . . ? N3 C3 C4 N4 12.2(5) . . . . ? C19 C3 C4 N4 -162.2(3) . . . . ? N3 C3 C4 C25 -161.9(3) . . . . ? C19 C3 C4 C25 23.8(6) . . . . ? O5 N5 C5 N7 4.8(5) . . . . ? Co1 N5 C5 N7 153.2(3) . . . . ? O5 N5 C5 C6 -173.6(3) . . . . ? Co1 N5 C5 C6 -25.2(4) . . . . ? C31 N7 C5 N5 -140.1(4) . . . . ? C31 N7 C5 C6 38.1(6) . . . . ? O6 N6 C6 N8 4.7(5) . . . . ? Co1 N6 C6 N8 145.7(3) . . . . ? O6 N6 C6 C5 -174.3(3) . . . . ? Co1 N6 C6 C5 -33.3(4) . . . . ? C35 N8 C6 N6 -165.5(4) . . . . ? C35 N8 C6 C5 13.3(6) . . . . ? N5 C5 C6 N6 38.2(4) . . . . ? N7 C5 C6 N6 -140.3(4) . . . . ? N5 C5 C6 N8 -140.8(4) . . . . ? N7 C5 C6 N8 40.8(6) . . . . ? N1 C1 C7 C8 -128.2(4) . . . . ? C2 C1 C7 C8 49.5(5) . . . . ? N1 C1 C7 C12 53.3(5) . . . . ? C2 C1 C7 C12 -129.0(4) . . . . ? C12 C7 C8 C9 0.1(6) . . . . ? C1 C7 C8 C9 -178.4(4) . . . . ? C7 C8 C9 C10 1.3(7) . . . . ? C8 C9 C10 C11 -1.9(7) . . . . ? C9 C10 C11 C12 1.2(7) . . . . ? C10 C11 C12 C7 0.2(7) . . . . ? C8 C7 C12 C11 -0.8(6) . . . . ? C1 C7 C12 C11 177.6(4) . . . . ? N2 C2 C13 C14 47.2(5) . . . . ? C1 C2 C13 C14 -130.2(4) . . . . ? N2 C2 C13 C18 -135.8(4) . . . . ? C1 C2 C13 C18 46.9(5) . . . . ? C18 C13 C14 C15 2.3(6) . . . . ? C2 C13 C14 C15 179.4(4) . . . . ? C13 C14 C15 C16 -0.5(6) . . . . ? C14 C15 C16 C17 -1.3(7) . . . . ? C15 C16 C17 C18 1.3(6) . . . . ? C14 C13 C18 C17 -2.2(6) . . . . ? C2 C13 C18 C17 -179.3(3) . . . . ? C16 C17 C18 C13 0.5(6) . . . . ? N3 C3 C19 C20 -126.2(4) . . . . ? C4 C3 C19 C20 47.5(5) . . . . ? N3 C3 C19 C24 50.7(5) . . . . ? C4 C3 C19 C24 -135.6(4) . . . . ? C24 C19 C20 C21 -2.2(6) . . . . ? C3 C19 C20 C21 174.7(4) . . . . ? C19 C20 C21 C22 2.1(7) . . . . ? C20 C21 C22 C23 -0.7(7) . . . . ? C21 C22 C23 C24 -0.7(7) . . . . ? C22 C23 C24 C19 0.6(7) . . . . ? C20 C19 C24 C23 0.8(6) . . . . ? C3 C19 C24 C23 -176.1(4) . . . . ? N4 C4 C25 C30 49.8(5) . . . . ? C3 C4 C25 C30 -137.0(4) . . . . ? N4 C4 C25 C26 -131.0(4) . . . . ? C3 C4 C25 C26 42.1(5) . . . . ? C30 C25 C26 C27 -2.8(6) . . . . ? C4 C25 C26 C27 178.1(4) . . . . ? C25 C26 C27 C28 2.3(6) . . . . ? C26 C27 C28 C29 -0.2(6) . . . . ? C27 C28 C29 C30 -1.5(6) . . . . ? C26 C25 C30 C29 1.1(6) . . . . ? C4 C25 C30 C29 -179.8(3) . . . . ? C28 C29 C30 C25 1.1(6) . . . . ? C5 N7 C31 C32 -169.7(4) . . . . ? N7 C31 C32 C33 -178.5(4) . . . . ? C31 C32 C33 C34 168.9(5) . . . . ? C6 N8 C35 C36 132.7(4) . . . . ? N8 C35 C36 C37 -65.1(5) . . . . ? C35 C36 C37 C38 -177.7(4) . . . . ? N5 O5 B1 F1 179.2(3) . . . . ? N5 O5 B1 O3 -65.3(4) . . . . ? N5 O5 B1 O1 61.8(4) . . . . ? N3 O3 B1 F1 -175.8(3) . . . . ? N3 O3 B1 O5 67.0(4) . . . . ? N3 O3 B1 O1 -61.4(4) . . . . ? N1 O1 B1 F1 -177.2(3) . . . . ? N1 O1 B1 O5 -58.8(4) . . . . ? N1 O1 B1 O3 69.0(4) . . . . ? N6 O6 B2 F2 -179.3(3) . . . . ? N6 O6 B2 O2 -63.5(4) . . . . ? N6 O6 B2 O4 63.2(4) . . . . ? N2 O2 B2 F2 -174.1(3) . . . . ? N2 O2 B2 O6 68.4(4) . . . . ? N2 O2 B2 O4 -59.0(4) . . . . ? N4 O4 B2 F2 178.3(3) . . . . ? N4 O4 B2 O6 -63.1(4) . . . . ? N4 O4 B2 O2 63.6(4) . . . . ? Cl1 C1S Cl2 Cl2' -101.6(4) . . . . ? Cl1 C1S Cl2' Cl2 98.8(4) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.265 _refine_diff_density_min -1.785 _refine_diff_density_rms 0.086 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N7 H7N F1 0.898 2.075 2.917(4) 156 2_555 yes N8 H8N O6 0.898 2.259 3.001(4) 140 2_556 yes _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_ab135 _database_code_depnum_ccdc_archive 'CCDC 860527' _vrf_PLAT411_ab135 ; PROBLEM: Short Inter H...H Contact H19A .. H7BA .. 1.74 Ang. RESPONSE: The contact is observed for a minor part of disordered fragment. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H30 B2 Cl Co F2 N7 O6, C6 H6' _chemical_formula_sum 'C40 H36 B2 Cl Co F2 N7 O6' _chemical_formula_weight 864.76 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' 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 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 21.434(4) _cell_length_b 17.448(3) _cell_length_c 21.475(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8031(2) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9908 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 30.31 _exptl_crystal_description prism _exptl_crystal_colour violet _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.430 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3560 _exptl_absorpt_coefficient_mu 0.560 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker 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 71396 _diffrn_reflns_av_R_equivalents 0.1039 _diffrn_reflns_av_sigmaI/netI 0.0608 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 26.00 _reflns_number_total 7857 _reflns_number_gt 4777 _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 ; In order to achieve appropriate geometry of the diosordered fragment, the C7-C8 and N7-C8 distances were constrained at 1.5 and 2.5 %A, respectively. 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^)+(0.0150P)^2^+65.0000P] 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 7857 _refine_ls_number_parameters 530 _refine_ls_number_restraints 8 _refine_ls_R_factor_all 0.1351 _refine_ls_R_factor_gt 0.0871 _refine_ls_wR_factor_ref 0.1941 _refine_ls_wR_factor_gt 0.1724 _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_restrained_S_all 0.998 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.13466(4) 0.62298(4) 0.39580(4) 0.0359(2) Uani 1 1 d . . . Cl1 Cl 0.24704(15) 0.61720(17) 0.21540(10) 0.0993(9) Uani 1 1 d . A . F1 F 0.0256(3) 0.6286(2) 0.22332(18) 0.0811(17) Uani 1 1 d . . . F2 F 0.25593(17) 0.61867(18) 0.55887(16) 0.0454(9) Uani 1 1 d . . . O1 O 0.1250(3) 0.6042(2) 0.2547(2) 0.0704(18) Uani 1 1 d . . . O2 O 0.2637(2) 0.6344(2) 0.4521(2) 0.0440(11) Uani 1 1 d . . . O3 O 0.0610(2) 0.7027(2) 0.30414(19) 0.0451(12) Uani 1 1 d . . . O4 O 0.1763(2) 0.68667(19) 0.51399(18) 0.0359(10) Uani 1 1 d . . . O5 O 0.0343(3) 0.5660(2) 0.3172(2) 0.0608(15) Uani 1 1 d . . . O6 O 0.18716(19) 0.5465(2) 0.50078(18) 0.0352(9) Uani 1 1 d . . . N1 N 0.1655(4) 0.6018(3) 0.3038(3) 0.0552(17) Uani 1 1 d . A . N2 N 0.2303(3) 0.6334(3) 0.3967(2) 0.0456(14) Uani 1 1 d . . . N3 N 0.0927(3) 0.7077(2) 0.3589(2) 0.0364(12) Uani 1 1 d . . . N4 N 0.1380(2) 0.6967(2) 0.4634(2) 0.0313(11) Uani 1 1 d . . . N5 N 0.0680(3) 0.5559(3) 0.3705(2) 0.0448(14) Uani 1 1 d . . . N6 N 0.1465(2) 0.5419(2) 0.4525(2) 0.0309(11) Uani 1 1 d . . . N7 N 0.3261(4) 0.6132(4) 0.3429(3) 0.079(2) Uani 1 1 d D . . B1 B 0.0625(5) 0.6244(4) 0.2744(4) 0.060(3) Uani 1 1 d . . . B2 B 0.2216(3) 0.6224(3) 0.5058(3) 0.0362(16) Uani 1 1 d . . . C1 C 0.2231(5) 0.6094(4) 0.2924(4) 0.066(2) Uani 1 1 d . . . C2 C 0.2629(4) 0.6177(4) 0.3470(4) 0.0522(19) Uani 1 1 d . A . C3 C 0.0840(3) 0.7700(3) 0.3931(3) 0.0305(12) Uani 1 1 d . . . C4 C 0.1176(3) 0.7660(3) 0.4519(2) 0.0289(13) Uani 1 1 d . . . C5 C 0.0639(3) 0.4889(3) 0.3999(3) 0.0381(14) Uani 1 1 d . . . C6 C 0.1084(3) 0.4829(3) 0.4501(3) 0.0309(13) Uani 1 1 d . . . C11 C 0.0429(3) 0.8348(3) 0.3762(3) 0.0299(13) Uani 1 1 d . . . C12 C 0.0059(3) 0.8672(3) 0.4221(3) 0.0393(14) Uani 1 1 d . . . H12A H 0.0070 0.8469 0.4632 0.047 Uiso 1 1 calc R . . C13 C -0.0329(3) 0.9286(4) 0.4090(3) 0.0497(18) Uani 1 1 d . . . H13A H -0.0580 0.9507 0.4408 0.060 Uiso 1 1 calc R . . C14 C -0.0346(4) 0.9575(4) 0.3486(3) 0.0539(19) Uani 1 1 d . . . H14A H -0.0614 0.9993 0.3390 0.065 Uiso 1 1 calc R . . C15 C 0.0020(3) 0.9265(4) 0.3027(3) 0.0487(18) Uani 1 1 d . . . H15A H 0.0012 0.9474 0.2619 0.058 Uiso 1 1 calc R . . C16 C 0.0406(3) 0.8640(3) 0.3161(3) 0.0416(15) Uani 1 1 d . . . H16A H 0.0651 0.8415 0.2841 0.050 Uiso 1 1 calc R . . C17 C 0.1319(3) 0.8334(3) 0.4920(2) 0.0266(12) Uani 1 1 d . . . C18 C 0.1528(3) 0.9011(3) 0.4636(3) 0.0320(13) Uani 1 1 d . . . H18A H 0.1554 0.9045 0.4195 0.038 Uiso 1 1 calc R . . C19 C 0.1694(3) 0.9629(3) 0.5003(3) 0.0413(15) Uani 1 1 d . . . H19A H 0.1837 1.0089 0.4814 0.050 Uiso 1 1 calc R . . C20 C 0.1654(3) 0.9583(3) 0.5635(3) 0.0463(17) Uani 1 1 d . . . H20A H 0.1779 1.0006 0.5884 0.056 Uiso 1 1 calc R . . C21 C 0.1428(3) 0.8917(4) 0.5918(3) 0.0492(18) Uani 1 1 d . . . H21A H 0.1382 0.8892 0.6357 0.059 Uiso 1 1 calc R . . C22 C 0.1270(3) 0.8293(3) 0.5549(3) 0.0395(15) Uani 1 1 d . . . H22A H 0.1127 0.7833 0.5738 0.047 Uiso 1 1 calc R . . C23 C 0.0181(3) 0.4290(3) 0.3804(3) 0.0405(16) Uani 1 1 d . . . C24 C -0.0445(4) 0.4458(4) 0.3775(3) 0.0525(18) Uani 1 1 d . . . H24A H -0.0585 0.4957 0.3883 0.063 Uiso 1 1 calc R . . C25 C -0.0876(4) 0.3908(5) 0.3591(3) 0.058(2) Uani 1 1 d . . . H25A H -0.1309 0.4027 0.3578 0.069 Uiso 1 1 calc R . . C26 C -0.0669(4) 0.3185(4) 0.3427(3) 0.0514(19) Uani 1 1 d . . . H26A H -0.0961 0.2810 0.3292 0.062 Uiso 1 1 calc R . . C27 C -0.0049(4) 0.3006(3) 0.3457(3) 0.053(2) Uani 1 1 d . . . H27A H 0.0086 0.2507 0.3343 0.064 Uiso 1 1 calc R . . C28 C 0.0394(4) 0.3552(3) 0.3656(3) 0.0460(17) Uani 1 1 d . . . H28A H 0.0824 0.3423 0.3689 0.055 Uiso 1 1 calc R . . C29 C 0.1124(3) 0.4160(3) 0.4927(3) 0.0347(14) Uani 1 1 d . . . C30 C 0.1694(3) 0.3816(3) 0.5055(3) 0.0460(16) Uani 1 1 d . . . H30A H 0.2067 0.4018 0.4880 0.055 Uiso 1 1 calc R . . C31 C 0.1718(4) 0.3173(4) 0.5441(4) 0.070(3) Uani 1 1 d . . . H31A H 0.2105 0.2922 0.5512 0.084 Uiso 1 1 calc R . . C32 C 0.1189(4) 0.2901(4) 0.5716(4) 0.076(3) Uani 1 1 d . . . H32A H 0.1213 0.2475 0.5991 0.092 Uiso 1 1 calc R . . C33 C 0.0624(4) 0.3239(4) 0.5599(4) 0.066(2) Uani 1 1 d . . . H33A H 0.0259 0.3042 0.5793 0.079 Uiso 1 1 calc R . . C34 C 0.0576(3) 0.3874(3) 0.5196(3) 0.0448(16) Uani 1 1 d . . . H34A H 0.0183 0.4101 0.5109 0.054 Uiso 1 1 calc R . . C35 C 0.1818(4) 0.4048(4) 0.2683(4) 0.063(2) Uani 1 1 d . . . H35A H 0.1474 0.4392 0.2695 0.075 Uiso 1 1 calc R . . C36 C 0.2039(4) 0.3788(5) 0.2121(4) 0.067(2) Uani 1 1 d . . . H36A H 0.1845 0.3945 0.1745 0.080 Uiso 1 1 calc R . . C37 C 0.2543(4) 0.3300(5) 0.2104(4) 0.064(2) Uani 1 1 d . . . H37A H 0.2699 0.3123 0.1715 0.077 Uiso 1 1 calc R . . C38 C 0.2818(4) 0.3068(4) 0.2646(4) 0.0561(19) Uani 1 1 d . . . H38A H 0.3173 0.2742 0.2630 0.067 Uiso 1 1 calc R . . C39 C 0.2591(3) 0.3299(4) 0.3206(4) 0.0563(19) Uani 1 1 d . . . H39A H 0.2774 0.3109 0.3579 0.068 Uiso 1 1 calc R . . C40 C 0.2097(4) 0.3807(5) 0.3237(4) 0.065(2) Uani 1 1 d . . . H40A H 0.1951 0.3989 0.3628 0.078 Uiso 1 1 calc R . . C7A C 0.3519(8) 0.5539(8) 0.3038(7) 0.105(3) Uiso 0.60 1 d PD A 1 H7AA H 0.3169 0.5246 0.2853 0.126 Uiso 0.60 1 calc PR A 1 H7AB H 0.3758 0.5181 0.3304 0.126 Uiso 0.60 1 calc PR A 1 C8A C 0.3932(8) 0.5801(10) 0.2525(7) 0.105(3) Uiso 0.60 1 d PD A 1 H8AA H 0.4087 0.5355 0.2294 0.157 Uiso 0.60 1 calc PR A 1 H8AB H 0.4286 0.6084 0.2700 0.157 Uiso 0.60 1 calc PR A 1 H8AC H 0.3697 0.6135 0.2244 0.157 Uiso 0.60 1 calc PR A 1 C9 C 0.3636(4) 0.6710(5) 0.3729(4) 0.079(3) Uani 1 1 d D A 1 H9A H 0.3353 0.7072 0.3944 0.095 Uiso 1 1 calc R A 1 H9B H 0.3861 0.7001 0.3404 0.095 Uiso 1 1 calc R A 1 C10 C 0.4111(4) 0.6419(6) 0.4200(4) 0.099(3) Uani 1 1 d D A 1 H10A H 0.4332 0.6855 0.4385 0.148 Uiso 1 1 calc R A 1 H10B H 0.4410 0.6082 0.3990 0.148 Uiso 1 1 calc R A 1 H10C H 0.3895 0.6132 0.4528 0.148 Uiso 1 1 calc R A 1 C7B C 0.3629(11) 0.5660(14) 0.3832(8) 0.105(3) Uiso 0.40 1 d PD A 2 H7BA H 0.3346 0.5297 0.4045 0.126 Uiso 0.40 1 calc PR A 2 H7BB H 0.3815 0.5993 0.4156 0.126 Uiso 0.40 1 calc PR A 2 C8B C 0.4145(9) 0.5206(13) 0.3537(12) 0.105(3) Uiso 0.40 1 d PD A 2 H8BA H 0.3967 0.4769 0.3312 0.157 Uiso 0.40 1 calc PR A 2 H8BB H 0.4429 0.5020 0.3861 0.157 Uiso 0.40 1 calc PR A 2 H8BC H 0.4375 0.5533 0.3246 0.157 Uiso 0.40 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0643(6) 0.0148(3) 0.0286(4) -0.0008(3) -0.0078(4) 0.0018(4) Cl1 0.130(2) 0.122(2) 0.0461(11) -0.0075(14) 0.0026(14) 0.0448(18) F1 0.173(5) 0.0230(18) 0.047(2) -0.0063(17) -0.057(3) 0.013(2) F2 0.060(2) 0.0224(16) 0.054(2) -0.0016(16) -0.0242(19) -0.0003(16) O1 0.148(6) 0.032(2) 0.031(2) -0.004(2) -0.013(3) 0.027(3) O2 0.052(3) 0.025(2) 0.055(3) 0.001(2) 0.005(2) -0.004(2) O3 0.084(3) 0.0172(18) 0.034(2) -0.0038(16) -0.020(2) 0.005(2) O4 0.055(3) 0.0180(18) 0.035(2) -0.0026(16) -0.012(2) 0.0011(18) O5 0.114(4) 0.019(2) 0.049(3) 0.0007(19) -0.043(3) -0.004(2) O6 0.048(3) 0.0185(18) 0.039(2) 0.0031(16) -0.011(2) -0.0022(17) N1 0.103(5) 0.022(3) 0.040(3) -0.003(2) 0.001(4) 0.019(3) N2 0.078(4) 0.021(2) 0.039(3) 0.004(2) 0.000(3) 0.002(3) N3 0.066(4) 0.016(2) 0.027(3) -0.0001(19) -0.010(2) 0.001(2) N4 0.048(3) 0.017(2) 0.028(2) 0.0015(18) -0.007(2) -0.001(2) N5 0.075(4) 0.019(2) 0.041(3) -0.004(2) -0.022(3) 0.002(2) N6 0.045(3) 0.017(2) 0.031(2) -0.0002(18) -0.007(2) 0.000(2) N7 0.114(7) 0.054(4) 0.070(5) -0.015(3) 0.030(5) -0.005(4) B1 0.130(9) 0.014(3) 0.036(4) -0.011(3) -0.026(5) 0.008(4) B2 0.047(4) 0.014(3) 0.048(4) -0.003(3) -0.016(3) 0.000(3) C1 0.123(8) 0.029(4) 0.045(4) -0.003(3) 0.005(5) 0.027(5) C2 0.060(5) 0.027(3) 0.069(5) 0.001(3) 0.024(4) 0.009(3) C3 0.042(3) 0.018(2) 0.032(3) 0.000(2) 0.002(3) -0.002(2) C4 0.044(4) 0.016(2) 0.026(3) -0.001(2) -0.001(2) -0.002(2) C5 0.062(4) 0.017(2) 0.036(3) -0.004(2) -0.011(3) 0.000(3) C6 0.044(4) 0.017(2) 0.031(3) -0.004(2) 0.000(3) -0.002(2) C11 0.042(3) 0.017(2) 0.031(3) 0.000(2) -0.004(3) 0.001(2) C12 0.047(4) 0.035(3) 0.036(3) 0.007(3) 0.001(3) 0.001(3) C13 0.061(5) 0.041(4) 0.047(4) 0.006(3) 0.010(3) 0.020(3) C14 0.068(5) 0.041(4) 0.053(4) 0.009(3) 0.000(4) 0.015(4) C15 0.077(5) 0.037(3) 0.032(3) 0.005(3) -0.006(3) 0.015(3) C16 0.065(5) 0.028(3) 0.032(3) -0.002(2) -0.002(3) 0.009(3) C17 0.032(3) 0.016(2) 0.032(3) -0.002(2) 0.000(2) 0.004(2) C18 0.042(4) 0.022(3) 0.032(3) 0.002(2) 0.001(3) 0.000(2) C19 0.050(4) 0.022(3) 0.052(4) -0.003(3) -0.003(3) -0.004(3) C20 0.053(4) 0.028(3) 0.058(4) -0.017(3) -0.011(3) 0.006(3) C21 0.078(5) 0.040(4) 0.030(3) -0.009(3) -0.004(3) 0.017(3) C22 0.066(5) 0.023(3) 0.030(3) 0.000(2) -0.001(3) 0.003(3) C23 0.065(5) 0.020(3) 0.037(3) -0.002(2) -0.009(3) -0.005(3) C24 0.065(5) 0.047(4) 0.046(4) -0.010(3) -0.017(4) 0.002(4) C25 0.060(5) 0.071(5) 0.043(4) 0.001(4) -0.015(3) -0.016(4) C26 0.071(5) 0.047(4) 0.036(4) 0.009(3) -0.012(4) -0.024(4) C27 0.095(6) 0.022(3) 0.042(4) -0.001(3) -0.006(4) -0.016(3) C28 0.065(5) 0.022(3) 0.051(4) -0.005(3) -0.002(4) -0.004(3) C29 0.049(4) 0.016(2) 0.039(3) 0.000(2) -0.006(3) -0.003(3) C30 0.048(4) 0.025(3) 0.065(4) 0.004(3) -0.010(3) -0.008(3) C31 0.066(5) 0.031(4) 0.114(7) 0.028(4) -0.026(5) -0.002(4) C32 0.078(6) 0.039(4) 0.112(7) 0.042(4) -0.025(5) -0.016(4) C33 0.071(6) 0.047(4) 0.080(6) 0.022(4) 0.002(5) -0.024(4) C34 0.053(4) 0.032(3) 0.050(4) -0.002(3) -0.003(3) -0.006(3) C35 0.065(5) 0.049(4) 0.074(6) -0.004(4) -0.001(4) 0.006(4) C36 0.081(6) 0.065(5) 0.053(5) 0.020(4) -0.005(4) 0.008(5) C37 0.069(5) 0.072(5) 0.052(5) 0.004(4) 0.010(4) 0.012(4) C38 0.049(4) 0.055(4) 0.064(5) 0.001(4) 0.001(4) 0.005(4) C39 0.049(5) 0.062(5) 0.058(5) 0.006(4) -0.009(4) -0.012(4) C40 0.065(5) 0.071(5) 0.060(5) -0.023(4) -0.001(4) 0.002(5) C9 0.066(6) 0.105(7) 0.065(5) 0.014(5) -0.001(5) 0.004(6) C10 0.082(7) 0.119(9) 0.095(7) 0.050(7) -0.003(6) 0.002(6) _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 N6 1.883(4) . ? Co1 N3 1.902(5) . ? Co1 N5 1.926(5) . ? Co1 N4 1.941(4) . ? Co1 N2 2.059(6) . ? Co1 N1 2.117(6) . ? Cl1 C1 1.737(8) . ? F1 B1 1.354(9) . ? F2 B2 1.358(7) . ? O1 N1 1.365(8) . ? O1 B1 1.448(12) . ? O2 N2 1.389(7) . ? O2 B2 1.478(9) . ? O3 N3 1.362(6) . ? O3 B1 1.508(7) . ? O4 N4 1.373(6) . ? O4 B2 1.494(8) . ? O5 N5 1.365(6) . ? O5 B1 1.500(10) . ? O6 N6 1.357(6) . ? O6 B2 1.521(7) . ? N1 C1 1.266(11) . ? N2 C2 1.304(8) . ? N3 C3 1.325(7) . ? N4 C4 1.309(6) . ? N5 C5 1.330(7) . ? N6 C6 1.315(7) . ? N7 C2 1.360(10) . ? N7 C7B 1.430(9) . ? N7 C9 1.442(9) . ? N7 C7A 1.442(9) . ? C1 C2 1.458(11) . ? C3 C4 1.455(8) . ? C3 C11 1.478(7) . ? C4 C17 1.490(7) . ? C5 C6 1.443(8) . ? C5 C23 1.494(8) . ? C6 C29 1.486(7) . ? C11 C12 1.386(8) . ? C11 C16 1.388(8) . ? C12 C13 1.384(8) . ? C12 H12A 0.9500 . ? C13 C14 1.393(9) . ? C13 H13A 0.9500 . ? C14 C15 1.371(9) . ? C14 H14A 0.9500 . ? C15 C16 1.397(8) . ? C15 H15A 0.9500 . ? C16 H16A 0.9500 . ? C17 C22 1.357(8) . ? C17 C18 1.403(7) . ? C18 C19 1.383(8) . ? C18 H18A 0.9500 . ? C19 C20 1.360(9) . ? C19 H19A 0.9500 . ? C20 C21 1.398(9) . ? C20 H20A 0.9500 . ? C21 C22 1.388(8) . ? C21 H21A 0.9500 . ? C22 H22A 0.9500 . ? C23 C24 1.375(10) . ? C23 C28 1.404(8) . ? C24 C25 1.390(9) . ? C24 H24A 0.9500 . ? C25 C26 1.382(10) . ? C25 H25A 0.9500 . ? C26 C27 1.369(10) . ? C26 H26A 0.9500 . ? C27 C28 1.410(9) . ? C27 H27A 0.9500 . ? C28 H28A 0.9500 . ? C29 C30 1.389(9) . ? C29 C34 1.400(9) . ? C30 C31 1.398(9) . ? C30 H30A 0.9500 . ? C31 C32 1.362(11) . ? C31 H31A 0.9500 . ? C32 C33 1.370(11) . ? C32 H32A 0.9500 . ? C33 C34 1.410(9) . ? C33 H33A 0.9500 . ? C34 H34A 0.9500 . ? C35 C36 1.374(10) . ? C35 C40 1.397(11) . ? C35 H35A 0.9500 . ? C36 C37 1.375(11) . ? C36 H36A 0.9500 . ? C37 C38 1.366(10) . ? C37 H37A 0.9500 . ? C38 C39 1.359(10) . ? C38 H38A 0.9500 . ? C39 C40 1.383(11) . ? C39 H39A 0.9500 . ? C40 H40A 0.9500 . ? C7A C8A 1.485(9) . ? C7A H7AA 0.9900 . ? C7A H7AB 0.9900 . ? C8A H8AA 0.9800 . ? C8A H8AB 0.9800 . ? C8A H8AC 0.9800 . ? C9 C10 1.522(8) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C7B C8B 1.500(10) . ? C7B H7BA 0.9900 . ? C7B H7BB 0.9900 . ? C8B H8BA 0.9800 . ? C8B H8BB 0.9800 . ? C8B H8BC 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 N6 Co1 N3 156.3(2) . . ? N6 Co1 N5 79.9(2) . . ? N3 Co1 N5 90.3(2) . . ? N6 Co1 N4 90.48(18) . . ? N3 Co1 N4 79.28(19) . . ? N5 Co1 N4 129.9(2) . . ? N6 Co1 N2 85.8(2) . . ? N3 Co1 N2 113.9(2) . . ? N5 Co1 N2 142.7(2) . . ? N4 Co1 N2 84.2(2) . . ? N6 Co1 N1 115.5(2) . . ? N3 Co1 N1 83.9(2) . . ? N5 Co1 N1 82.1(3) . . ? N4 Co1 N1 143.4(2) . . ? N2 Co1 N1 73.3(3) . . ? N1 O1 B1 111.8(5) . . ? N2 O2 B2 110.7(5) . . ? N3 O3 B1 114.4(4) . . ? N4 O4 B2 113.0(4) . . ? N5 O5 B1 112.9(5) . . ? N6 O6 B2 114.6(4) . . ? C1 N1 O1 118.0(7) . . ? C1 N1 Co1 117.8(6) . . ? O1 N1 Co1 121.1(5) . . ? C2 N2 O2 115.3(6) . . ? C2 N2 Co1 120.5(5) . . ? O2 N2 Co1 121.4(4) . . ? C3 N3 O3 117.4(5) . . ? C3 N3 Co1 118.3(4) . . ? O3 N3 Co1 123.1(3) . . ? C4 N4 O4 117.8(4) . . ? C4 N4 Co1 117.3(4) . . ? O4 N4 Co1 122.0(3) . . ? C5 N5 O5 118.4(5) . . ? C5 N5 Co1 116.7(4) . . ? O5 N5 Co1 123.4(4) . . ? C6 N6 O6 118.3(4) . . ? C6 N6 Co1 118.6(4) . . ? O6 N6 Co1 122.5(3) . . ? C2 N7 C7B 122.9(12) . . ? C2 N7 C9 118.9(7) . . ? C7B N7 C9 79.9(13) . . ? C2 N7 C7A 117.5(9) . . ? C7B N7 C7A 74.3(11) . . ? C9 N7 C7A 123.4(10) . . ? F1 B1 O1 108.4(7) . . ? F1 B1 O5 107.4(7) . . ? O1 B1 O5 112.8(6) . . ? F1 B1 O3 106.3(6) . . ? O1 B1 O3 111.3(7) . . ? O5 B1 O3 110.3(6) . . ? F2 B2 O2 109.3(5) . . ? F2 B2 O4 106.8(5) . . ? O2 B2 O4 112.5(5) . . ? F2 B2 O6 106.3(5) . . ? O2 B2 O6 111.3(5) . . ? O4 B2 O6 110.3(5) . . ? N1 C1 C2 115.3(7) . . ? N1 C1 Cl1 118.7(7) . . ? C2 C1 Cl1 125.8(8) . . ? N2 C2 N7 126.8(8) . . ? N2 C2 C1 111.4(7) . . ? N7 C2 C1 121.7(7) . . ? N3 C3 C4 111.8(5) . . ? N3 C3 C11 125.2(5) . . ? C4 C3 C11 123.0(5) . . ? N4 C4 C3 111.9(4) . . ? N4 C4 C17 123.5(5) . . ? C3 C4 C17 124.4(4) . . ? N5 C5 C6 112.0(5) . . ? N5 C5 C23 121.7(5) . . ? C6 C5 C23 126.3(5) . . ? N6 C6 C5 112.5(5) . . ? N6 C6 C29 123.8(5) . . ? C5 C6 C29 123.7(5) . . ? C12 C11 C16 119.4(5) . . ? C12 C11 C3 118.6(5) . . ? C16 C11 C3 122.0(5) . . ? C11 C12 C13 121.0(6) . . ? C11 C12 H12A 119.5 . . ? C13 C12 H12A 119.5 . . ? C12 C13 C14 119.0(6) . . ? C12 C13 H13A 120.5 . . ? C14 C13 H13A 120.5 . . ? C15 C14 C13 120.7(6) . . ? C15 C14 H14A 119.6 . . ? C13 C14 H14A 119.6 . . ? C14 C15 C16 119.9(6) . . ? C14 C15 H15A 120.0 . . ? C16 C15 H15A 120.0 . . ? C11 C16 C15 120.0(6) . . ? C11 C16 H16A 120.0 . . ? C15 C16 H16A 120.0 . . ? C22 C17 C18 120.2(5) . . ? C22 C17 C4 121.1(5) . . ? C18 C17 C4 118.7(5) . . ? C19 C18 C17 119.4(5) . . ? C19 C18 H18A 120.3 . . ? C17 C18 H18A 120.3 . . ? C20 C19 C18 120.4(6) . . ? C20 C19 H19A 119.8 . . ? C18 C19 H19A 119.8 . . ? C19 C20 C21 120.3(6) . . ? C19 C20 H20A 119.9 . . ? C21 C20 H20A 119.9 . . ? C22 C21 C20 119.3(6) . . ? C22 C21 H21A 120.4 . . ? C20 C21 H21A 120.4 . . ? C17 C22 C21 120.5(6) . . ? C17 C22 H22A 119.8 . . ? C21 C22 H22A 119.8 . . ? C24 C23 C28 120.3(6) . . ? C24 C23 C5 120.3(5) . . ? C28 C23 C5 119.4(6) . . ? C23 C24 C25 120.9(7) . . ? C23 C24 H24A 119.5 . . ? C25 C24 H24A 119.5 . . ? C26 C25 C24 119.3(7) . . ? C26 C25 H25A 120.4 . . ? C24 C25 H25A 120.3 . . ? C27 C26 C25 120.5(7) . . ? C27 C26 H26A 119.7 . . ? C25 C26 H26A 119.7 . . ? C26 C27 C28 121.0(6) . . ? C26 C27 H27A 119.5 . . ? C28 C27 H27A 119.5 . . ? C23 C28 C27 117.9(7) . . ? C23 C28 H28A 121.0 . . ? C27 C28 H28A 121.0 . . ? C30 C29 C34 120.2(5) . . ? C30 C29 C6 120.7(6) . . ? C34 C29 C6 119.1(6) . . ? C29 C30 C31 119.7(7) . . ? C29 C30 H30A 120.1 . . ? C31 C30 H30A 120.1 . . ? C32 C31 C30 120.4(7) . . ? C32 C31 H31A 119.8 . . ? C30 C31 H31A 119.8 . . ? C33 C32 C31 120.4(7) . . ? C33 C32 H32A 119.8 . . ? C31 C32 H32A 119.8 . . ? C32 C33 C34 121.0(7) . . ? C32 C33 H33A 119.5 . . ? C34 C33 H33A 119.5 . . ? C29 C34 C33 118.2(7) . . ? C29 C34 H34A 120.9 . . ? C33 C34 H34A 120.9 . . ? C36 C35 C40 120.0(7) . . ? C36 C35 H35A 120.0 . . ? C40 C35 H35A 120.0 . . ? C35 C36 C37 120.0(7) . . ? C35 C36 H36A 120.0 . . ? C37 C36 H36A 120.0 . . ? C38 C37 C36 119.9(8) . . ? C38 C37 H37A 120.1 . . ? C36 C37 H37A 120.1 . . ? C39 C38 C37 120.9(7) . . ? C39 C38 H38A 119.6 . . ? C37 C38 H38A 119.6 . . ? C38 C39 C40 120.4(7) . . ? C38 C39 H39A 119.8 . . ? C40 C39 H39A 119.8 . . ? C39 C40 C35 118.7(7) . . ? C39 C40 H40A 120.7 . . ? C35 C40 H40A 120.7 . . ? N7 C7A C8A 116.1(9) . . ? N7 C7A H7AA 108.3 . . ? C8A C7A H7AA 108.3 . . ? N7 C7A H7AB 108.3 . . ? C8A C7A H7AB 108.3 . . ? H7AA C7A H7AB 107.4 . . ? C7A C8A H8AA 109.5 . . ? C7A C8A H8AB 109.5 . . ? H8AA C8A H8AB 109.5 . . ? C7A C8A H8AC 109.5 . . ? H8AA C8A H8AC 109.5 . . ? H8AB C8A H8AC 109.5 . . ? N7 C9 C10 115.8(8) . . ? N7 C9 H9A 108.3 . . ? C10 C9 H9A 108.3 . . ? N7 C9 H9B 108.3 . . ? C10 C9 H9B 108.3 . . ? H9A C9 H9B 107.4 . . ? 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 . . ? N7 C7B C8B 117.1(10) . . ? N7 C7B H7BA 108.1 . . ? C8B C7B H7BA 108.1 . . ? N7 C7B H7BB 108.1 . . ? C8B C7B H7BB 107.8 . . ? H7BA C7B H7BB 107.3 . . ? C7B C8B H8BA 109.3 . . ? C7B C8B H8BB 109.7 . . ? H8BA C8B H8BB 109.5 . . ? C7B C8B H8BC 109.5 . . ? H8BA C8B H8BC 109.5 . . ? H8BB C8B H8BC 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 -157.8(6) . . . . ? B1 O1 N1 Co1 1.6(7) . . . . ? N6 Co1 N1 C1 -80.7(5) . . . . ? N3 Co1 N1 C1 113.3(5) . . . . ? N5 Co1 N1 C1 -155.6(5) . . . . ? N4 Co1 N1 C1 50.5(7) . . . . ? N2 Co1 N1 C1 -3.9(5) . . . . ? N6 Co1 N1 O1 119.9(4) . . . . ? N3 Co1 N1 O1 -46.1(4) . . . . ? N5 Co1 N1 O1 45.1(4) . . . . ? N4 Co1 N1 O1 -108.9(6) . . . . ? N2 Co1 N1 O1 -163.3(5) . . . . ? B2 O2 N2 C2 -158.0(5) . . . . ? B2 O2 N2 Co1 3.4(5) . . . . ? N6 Co1 N2 C2 113.0(5) . . . . ? N3 Co1 N2 C2 -80.5(5) . . . . ? N5 Co1 N2 C2 45.7(6) . . . . ? N4 Co1 N2 C2 -156.0(5) . . . . ? N1 Co1 N2 C2 -5.2(5) . . . . ? N6 Co1 N2 O2 -47.3(4) . . . . ? N3 Co1 N2 O2 119.1(4) . . . . ? N5 Co1 N2 O2 -114.7(4) . . . . ? N4 Co1 N2 O2 43.6(4) . . . . ? N1 Co1 N2 O2 -165.6(4) . . . . ? B1 O3 N3 C3 -167.9(6) . . . . ? B1 O3 N3 Co1 -0.8(8) . . . . ? N6 Co1 N3 C3 63.6(7) . . . . ? N5 Co1 N3 C3 128.5(5) . . . . ? N4 Co1 N3 C3 -2.2(5) . . . . ? N2 Co1 N3 C3 -80.8(5) . . . . ? N1 Co1 N3 C3 -149.5(5) . . . . ? N6 Co1 N3 O3 -103.4(6) . . . . ? N5 Co1 N3 O3 -38.5(5) . . . . ? N4 Co1 N3 O3 -169.1(5) . . . . ? N2 Co1 N3 O3 112.2(5) . . . . ? N1 Co1 N3 O3 43.5(5) . . . . ? B2 O4 N4 C4 -150.0(5) . . . . ? B2 O4 N4 Co1 10.0(6) . . . . ? N6 Co1 N4 C4 -164.5(5) . . . . ? N3 Co1 N4 C4 -6.0(4) . . . . ? N5 Co1 N4 C4 -87.2(5) . . . . ? N2 Co1 N4 C4 109.8(5) . . . . ? N1 Co1 N4 C4 58.2(6) . . . . ? N6 Co1 N4 O4 35.3(4) . . . . ? N3 Co1 N4 O4 -166.1(4) . . . . ? N5 Co1 N4 O4 112.6(4) . . . . ? N2 Co1 N4 O4 -50.4(4) . . . . ? N1 Co1 N4 O4 -101.9(5) . . . . ? B1 O5 N5 C5 -154.1(6) . . . . ? B1 O5 N5 Co1 11.7(7) . . . . ? N6 Co1 N5 C5 -2.9(5) . . . . ? N3 Co1 N5 C5 -161.3(5) . . . . ? N4 Co1 N5 C5 -85.1(5) . . . . ? N2 Co1 N5 C5 66.2(6) . . . . ? N1 Co1 N5 C5 114.9(5) . . . . ? N6 Co1 N5 O5 -168.9(5) . . . . ? N3 Co1 N5 O5 32.7(5) . . . . ? N4 Co1 N5 O5 108.9(5) . . . . ? N2 Co1 N5 O5 -99.8(5) . . . . ? N1 Co1 N5 O5 -51.1(5) . . . . ? B2 O6 N6 C6 -170.4(5) . . . . ? B2 O6 N6 Co1 0.8(6) . . . . ? N3 Co1 N6 C6 66.7(7) . . . . ? N5 Co1 N6 C6 -0.2(4) . . . . ? N4 Co1 N6 C6 130.3(4) . . . . ? N2 Co1 N6 C6 -145.6(4) . . . . ? N1 Co1 N6 C6 -76.3(5) . . . . ? N3 Co1 N6 O6 -104.5(6) . . . . ? N5 Co1 N6 O6 -171.4(4) . . . . ? N4 Co1 N6 O6 -40.9(4) . . . . ? N2 Co1 N6 O6 43.2(4) . . . . ? N1 Co1 N6 O6 112.5(4) . . . . ? N1 O1 B1 F1 177.6(5) . . . . ? N1 O1 B1 O5 -63.6(6) . . . . ? N1 O1 B1 O3 61.0(7) . . . . ? N5 O5 B1 F1 179.2(5) . . . . ? N5 O5 B1 O1 59.8(7) . . . . ? N5 O5 B1 O3 -65.3(8) . . . . ? N3 O3 B1 F1 176.1(6) . . . . ? N3 O3 B1 O1 -66.0(7) . . . . ? N3 O3 B1 O5 59.9(9) . . . . ? N2 O2 B2 F2 176.1(4) . . . . ? N2 O2 B2 O4 -65.4(6) . . . . ? N2 O2 B2 O6 59.0(6) . . . . ? N4 O4 B2 F2 -179.6(4) . . . . ? N4 O4 B2 O2 60.4(6) . . . . ? N4 O4 B2 O6 -64.5(6) . . . . ? N6 O6 B2 F2 175.2(5) . . . . ? N6 O6 B2 O2 -65.8(6) . . . . ? N6 O6 B2 O4 59.8(6) . . . . ? O1 N1 C1 C2 171.3(5) . . . . ? Co1 N1 C1 C2 11.2(8) . . . . ? O1 N1 C1 Cl1 -3.4(8) . . . . ? Co1 N1 C1 Cl1 -163.4(3) . . . . ? O2 N2 C2 N7 -10.0(9) . . . . ? Co1 N2 C2 N7 -171.5(5) . . . . ? O2 N2 C2 C1 173.5(5) . . . . ? Co1 N2 C2 C1 12.0(7) . . . . ? C7B N7 C2 N2 53.0(16) . . . . ? C9 N7 C2 N2 -43.8(11) . . . . ? C7A N7 C2 N2 141.5(9) . . . . ? C7B N7 C2 C1 -130.8(14) . . . . ? C9 N7 C2 C1 132.4(8) . . . . ? C7A N7 C2 C1 -42.3(11) . . . . ? N1 C1 C2 N2 -14.8(9) . . . . ? Cl1 C1 C2 N2 159.4(5) . . . . ? N1 C1 C2 N7 168.5(6) . . . . ? Cl1 C1 C2 N7 -17.3(10) . . . . ? O3 N3 C3 C4 176.5(5) . . . . ? Co1 N3 C3 C4 8.8(7) . . . . ? O3 N3 C3 C11 -0.6(9) . . . . ? Co1 N3 C3 C11 -168.3(4) . . . . ? O4 N4 C4 C3 173.0(5) . . . . ? Co1 N4 C4 C3 12.0(6) . . . . ? O4 N4 C4 C17 -2.3(8) . . . . ? Co1 N4 C4 C17 -163.3(4) . . . . ? N3 C3 C4 N4 -13.1(7) . . . . ? C11 C3 C4 N4 164.1(5) . . . . ? N3 C3 C4 C17 162.1(5) . . . . ? C11 C3 C4 C17 -20.7(9) . . . . ? O5 N5 C5 C6 171.9(5) . . . . ? Co1 N5 C5 C6 5.2(7) . . . . ? O5 N5 C5 C23 -7.4(9) . . . . ? Co1 N5 C5 C23 -174.1(5) . . . . ? O6 N6 C6 C5 174.5(5) . . . . ? Co1 N6 C6 C5 3.0(7) . . . . ? O6 N6 C6 C29 -7.7(8) . . . . ? Co1 N6 C6 C29 -179.2(4) . . . . ? N5 C5 C6 N6 -5.2(8) . . . . ? C23 C5 C6 N6 174.1(6) . . . . ? N5 C5 C6 C29 177.0(6) . . . . ? C23 C5 C6 C29 -3.7(10) . . . . ? N3 C3 C11 C12 138.0(6) . . . . ? C4 C3 C11 C12 -38.8(8) . . . . ? N3 C3 C11 C16 -42.0(9) . . . . ? C4 C3 C11 C16 141.2(6) . . . . ? C16 C11 C12 C13 -0.7(9) . . . . ? C3 C11 C12 C13 179.3(6) . . . . ? C11 C12 C13 C14 0.4(10) . . . . ? C12 C13 C14 C15 -0.7(11) . . . . ? C13 C14 C15 C16 1.4(11) . . . . ? C12 C11 C16 C15 1.4(9) . . . . ? C3 C11 C16 C15 -178.6(6) . . . . ? C14 C15 C16 C11 -1.7(10) . . . . ? N4 C4 C17 C22 -45.9(9) . . . . ? C3 C4 C17 C22 139.4(6) . . . . ? N4 C4 C17 C18 132.0(6) . . . . ? C3 C4 C17 C18 -42.7(8) . . . . ? C22 C17 C18 C19 1.3(9) . . . . ? C4 C17 C18 C19 -176.6(5) . . . . ? C17 C18 C19 C20 -0.3(9) . . . . ? C18 C19 C20 C21 -1.7(10) . . . . ? C19 C20 C21 C22 2.7(10) . . . . ? C18 C17 C22 C21 -0.2(10) . . . . ? C4 C17 C22 C21 177.6(6) . . . . ? C20 C21 C22 C17 -1.7(10) . . . . ? N5 C5 C23 C24 -56.1(9) . . . . ? C6 C5 C23 C24 124.7(7) . . . . ? N5 C5 C23 C28 124.4(7) . . . . ? C6 C5 C23 C28 -54.8(9) . . . . ? C28 C23 C24 C25 -1.0(10) . . . . ? C5 C23 C24 C25 179.5(6) . . . . ? C23 C24 C25 C26 -0.9(11) . . . . ? C24 C25 C26 C27 1.4(11) . . . . ? C25 C26 C27 C28 0.0(10) . . . . ? C24 C23 C28 C27 2.3(10) . . . . ? C5 C23 C28 C27 -178.2(6) . . . . ? C26 C27 C28 C23 -1.8(10) . . . . ? N6 C6 C29 C30 -45.7(8) . . . . ? C5 C6 C29 C30 131.9(6) . . . . ? N6 C6 C29 C34 134.8(6) . . . . ? C5 C6 C29 C34 -47.6(8) . . . . ? C34 C29 C30 C31 1.5(10) . . . . ? C6 C29 C30 C31 -177.9(6) . . . . ? C29 C30 C31 C32 -3.0(12) . . . . ? C30 C31 C32 C33 2.4(14) . . . . ? C31 C32 C33 C34 -0.3(14) . . . . ? C30 C29 C34 C33 0.5(9) . . . . ? C6 C29 C34 C33 -180.0(6) . . . . ? C32 C33 C34 C29 -1.2(11) . . . . ? C40 C35 C36 C37 -1.0(13) . . . . ? C35 C36 C37 C38 0.6(13) . . . . ? C36 C37 C38 C39 1.7(12) . . . . ? C37 C38 C39 C40 -3.6(12) . . . . ? C38 C39 C40 C35 3.1(12) . . . . ? C36 C35 C40 C39 -0.8(12) . . . . ? C2 N7 C7A C8A 122.0(15) . . . . ? C7B N7 C7A C8A -119(2) . . . . ? C9 N7 C7A C8A -52(2) . . . . ? C2 N7 C9 C10 123.2(9) . . . . ? C7B N7 C9 C10 1.1(11) . . . . ? C7A N7 C9 C10 -62.4(13) . . . . ? C2 N7 C7B C8B 136.8(19) . . . . ? C9 N7 C7B C8B -105(2) . . . . ? C7A N7 C7B C8B 24(2) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.461 _refine_diff_density_min -1.092 _refine_diff_density_rms 0.100 _publ_section_references ; Bruker (2005). APEX2 softwarwe package, Bruker AXS Inc., 5465, East Cheryl Parkway, Madison, WI 5317. Sheldrick G.M. (2008). G.M. Sheldrick, Acta Cryst. A64 (2008) 112. ; #== data_ab140 _database_code_depnum_ccdc_archive 'CCDC 860528' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C38 H38 B2 Co F2 N6 O8, 2(C6 H6)' _chemical_formula_sum 'C50 H50 B2 Co F2 N6 O8' _chemical_formula_weight 981.51 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' Co Co 0.3494 0.9721 '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 21 21 21' _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' _cell_length_a 12.3008(12) _cell_length_b 14.607(2) _cell_length_c 26.589(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4777.4(11) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 1386 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 23.86 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.365 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2044 _exptl_absorpt_coefficient_mu 0.428 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _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 55220 _diffrn_reflns_av_R_equivalents 0.0775 _diffrn_reflns_av_sigmaI/netI 0.0790 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 30.00 _reflns_number_total 13909 _reflns_number_gt 10335 _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^)+(0.0200P)^2^+1.1000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.001(9) _refine_ls_number_reflns 13909 _refine_ls_number_parameters 612 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0805 _refine_ls_R_factor_gt 0.0474 _refine_ls_wR_factor_ref 0.0844 _refine_ls_wR_factor_gt 0.0741 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.002 _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 0.91397(2) 0.68455(2) 0.845640(11) 0.01559(7) Uani 1 1 d . . . F1 F 1.15174(11) 0.47155(9) 0.88087(5) 0.0222(3) Uani 1 1 d . . . F2 F 0.68029(11) 0.89579(9) 0.80157(5) 0.0221(3) Uani 1 1 d . . . O1 O 1.10954(12) 0.56621(11) 0.81500(6) 0.0215(4) Uani 1 1 d . . . O2 O 0.80069(13) 0.79808(11) 0.76398(6) 0.0217(4) Uani 1 1 d . . . O3 O 0.97000(13) 0.49900(10) 0.86990(6) 0.0207(4) Uani 1 1 d . . . O4 O 0.69567(12) 0.75648(10) 0.83972(7) 0.0214(4) Uani 1 1 d . . . O5 O 1.09555(13) 0.61495(10) 0.90338(6) 0.0196(3) Uani 1 1 d . . . O6 O 0.83976(12) 0.87114(10) 0.84496(6) 0.0202(3) Uani 1 1 d . . . O7 O 1.09113(15) 0.61518(11) 0.71266(6) 0.0255(4) Uani 1 1 d . . . O8 O 0.95473(15) 0.74569(12) 0.68965(6) 0.0302(4) Uani 1 1 d . . . N1 N 1.03874(15) 0.63385(13) 0.79864(7) 0.0183(4) Uani 1 1 d . . . N2 N 0.87947(15) 0.73155(13) 0.77214(7) 0.0191(4) Uani 1 1 d . . . N3 N 0.88839(15) 0.56054(13) 0.86165(7) 0.0178(4) Uani 1 1 d . . . N4 N 0.75953(13) 0.68391(13) 0.85317(7) 0.0172(4) Uani 1 1 d . . . N5 N 1.02966(14) 0.68817(13) 0.89450(7) 0.0163(4) Uani 1 1 d . . . N6 N 0.91570(15) 0.81091(13) 0.86203(6) 0.0171(4) Uani 1 1 d . . . B1 B 1.0817(2) 0.53914(17) 0.86653(10) 0.0194(5) Uani 1 1 d . . . B2 B 0.7542(2) 0.82906(18) 0.81210(10) 0.0196(6) Uani 1 1 d . . . C1 C 1.03461(19) 0.64976(16) 0.75124(9) 0.0200(5) Uani 1 1 d . . . C2 C 0.94663(19) 0.71436(16) 0.73666(9) 0.0197(5) Uani 1 1 d . . . C3 C 0.79040(19) 0.53442(16) 0.87401(9) 0.0179(5) Uani 1 1 d . . . C4 C 0.71136(19) 0.60819(16) 0.86639(9) 0.0183(5) Uani 1 1 d . . . C5 C 1.05371(18) 0.76691(15) 0.91492(8) 0.0160(5) Uani 1 1 d . . . C6 C 0.98062(18) 0.83863(15) 0.89796(8) 0.0167(5) Uani 1 1 d . . . C7 C 1.2019(2) 0.58097(17) 0.71808(10) 0.0257(6) Uani 1 1 d . . . H7A H 1.2284 0.5594 0.6850 0.031 Uiso 1 1 calc R . . H7B H 1.2018 0.5280 0.7413 0.031 Uiso 1 1 calc R . . C8 C 1.2782(2) 0.65323(18) 0.73792(10) 0.0290(6) Uani 1 1 d . . . H8A H 1.2671 0.6603 0.7746 0.035 Uiso 1 1 calc R . . H8B H 1.2615 0.7126 0.7217 0.035 Uiso 1 1 calc R . . C9 C 1.3963(2) 0.6282(2) 0.72777(11) 0.0351(7) Uani 1 1 d . . . H9A H 1.4116 0.5674 0.7425 0.042 Uiso 1 1 calc R . . H9B H 1.4078 0.6239 0.6910 0.042 Uiso 1 1 calc R . . C10 C 1.4751(2) 0.6976(2) 0.74948(11) 0.0419(7) Uani 1 1 d . . . H10A H 1.5498 0.6794 0.7413 0.063 Uiso 1 1 calc R . . H10B H 1.4664 0.7001 0.7861 0.063 Uiso 1 1 calc R . . H10C H 1.4602 0.7581 0.7351 0.063 Uiso 1 1 calc R . . C11 C 0.8599(2) 0.78213(17) 0.66346(10) 0.0310(6) Uani 1 1 d . . . H11A H 0.8822 0.8034 0.6296 0.037 Uiso 1 1 calc R . . H11B H 0.8318 0.8357 0.6822 0.037 Uiso 1 1 calc R . . C12 C 0.7702(2) 0.71191(18) 0.65806(11) 0.0376(7) Uani 1 1 d . . . H12A H 0.7555 0.6839 0.6913 0.045 Uiso 1 1 calc R . . H12B H 0.7946 0.6628 0.6350 0.045 Uiso 1 1 calc R . . C13 C 0.6652(3) 0.7541(2) 0.63769(12) 0.0480(8) Uani 1 1 d . . . H13A H 0.6076 0.7067 0.6380 0.058 Uiso 1 1 calc R . . H13B H 0.6421 0.8038 0.6606 0.058 Uiso 1 1 calc R . . C14 C 0.6746(3) 0.7920(2) 0.58564(13) 0.0602(11) Uani 1 1 d . . . H14A H 0.6021 0.8077 0.5730 0.090 Uiso 1 1 calc R . . H14B H 0.7076 0.7460 0.5636 0.090 Uiso 1 1 calc R . . H14C H 0.7202 0.8470 0.5862 0.090 Uiso 1 1 calc R . . C15 C 0.76359(18) 0.44282(16) 0.89367(9) 0.0198(5) Uani 1 1 d . . . C16 C 0.7975(2) 0.36442(16) 0.86857(10) 0.0254(6) Uani 1 1 d . . . H16A H 0.8389 0.3698 0.8386 0.030 Uiso 1 1 calc R . . C17 C 0.7712(2) 0.27847(17) 0.88704(11) 0.0322(7) Uani 1 1 d . . . H17A H 0.7932 0.2252 0.8693 0.039 Uiso 1 1 calc R . . C18 C 0.7130(2) 0.27028(18) 0.93140(12) 0.0357(7) Uani 1 1 d . . . H18A H 0.6953 0.2114 0.9442 0.043 Uiso 1 1 calc R . . C19 C 0.6808(2) 0.34774(18) 0.95685(11) 0.0353(7) Uani 1 1 d . . . H19A H 0.6421 0.3421 0.9876 0.042 Uiso 1 1 calc R . . C20 C 0.7045(2) 0.43397(18) 0.93783(10) 0.0271(6) Uani 1 1 d . . . H20A H 0.6801 0.4871 0.9551 0.032 Uiso 1 1 calc R . . C21 C 0.5922(2) 0.59962(16) 0.87187(9) 0.0213(5) Uani 1 1 d . . . C22 C 0.5367(2) 0.52610(17) 0.85131(11) 0.0282(6) Uani 1 1 d . . . H22A H 0.5749 0.4790 0.8342 0.034 Uiso 1 1 calc R . . C23 C 0.4237(2) 0.52212(19) 0.85607(11) 0.0369(7) Uani 1 1 d . . . H23A H 0.3847 0.4723 0.8419 0.044 Uiso 1 1 calc R . . C24 C 0.3690(2) 0.5897(2) 0.88108(12) 0.0372(7) Uani 1 1 d . . . H24A H 0.2920 0.5865 0.8838 0.045 Uiso 1 1 calc R . . C25 C 0.4233(2) 0.66201(18) 0.90226(10) 0.0310(6) Uani 1 1 d . . . H25A H 0.3845 0.7078 0.9202 0.037 Uiso 1 1 calc R . . C26 C 0.53503(19) 0.66780(16) 0.89733(9) 0.0237(5) Uani 1 1 d . . . H26A H 0.5730 0.7184 0.9113 0.028 Uiso 1 1 calc R . . C27 C 1.14568(19) 0.78215(16) 0.94984(9) 0.0179(5) Uani 1 1 d . . . C28 C 1.2109(2) 0.85908(17) 0.94446(9) 0.0225(5) Uani 1 1 d . . . H28A H 1.1968 0.9017 0.9183 0.027 Uiso 1 1 calc R . . C29 C 1.2971(2) 0.87383(18) 0.97755(10) 0.0291(6) Uani 1 1 d . . . H29A H 1.3433 0.9254 0.9733 0.035 Uiso 1 1 calc R . . C30 C 1.3151(2) 0.8137(2) 1.01630(9) 0.0305(6) Uani 1 1 d . . . H30A H 1.3726 0.8248 1.0394 0.037 Uiso 1 1 calc R . . C31 C 1.2504(2) 0.73710(18) 1.02213(10) 0.0277(6) Uani 1 1 d . . . H31A H 1.2640 0.6957 1.0490 0.033 Uiso 1 1 calc R . . C32 C 1.1659(2) 0.72056(16) 0.98898(9) 0.0225(5) Uani 1 1 d . . . H32A H 1.1218 0.6676 0.9928 0.027 Uiso 1 1 calc R . . C33 C 0.97436(18) 0.93122(16) 0.92034(9) 0.0178(5) Uani 1 1 d . . . C34 C 0.96245(19) 0.93986(17) 0.97237(9) 0.0214(5) Uani 1 1 d . . . H34A H 0.9626 0.8869 0.9931 0.026 Uiso 1 1 calc R . . C35 C 0.9505(2) 1.02596(17) 0.99366(10) 0.0268(6) Uani 1 1 d . . . H35A H 0.9407 1.0320 1.0289 0.032 Uiso 1 1 calc R . . C36 C 0.9528(2) 1.10320(18) 0.96328(10) 0.0292(6) Uani 1 1 d . . . H36A H 0.9442 1.1621 0.9779 0.035 Uiso 1 1 calc R . . C37 C 0.9677(2) 1.09495(17) 0.91184(10) 0.0272(6) Uani 1 1 d . . . H37A H 0.9713 1.1482 0.8914 0.033 Uiso 1 1 calc R . . C38 C 0.9773(2) 1.00909(16) 0.89033(9) 0.0225(5) Uani 1 1 d . . . H38A H 0.9858 1.0033 0.8550 0.027 Uiso 1 1 calc R . . C1S C 0.5511(3) 0.07301(19) 1.00414(12) 0.0399(8) Uani 1 1 d . . . H1SA H 0.5400 0.0941 1.0376 0.048 Uiso 1 1 calc R . . C2S C 0.6477(3) 0.03401(19) 0.99109(12) 0.0407(7) Uani 1 1 d . . . H2SA H 0.7037 0.0282 1.0155 0.049 Uiso 1 1 calc R . . C3S C 0.6646(3) 0.00314(19) 0.94298(12) 0.0415(8) Uani 1 1 d . . . H3SA H 0.7323 -0.0235 0.9340 0.050 Uiso 1 1 calc R . . C4S C 0.5827(3) 0.01093(19) 0.90751(11) 0.0449(8) Uani 1 1 d . . . H4SA H 0.5939 -0.0110 0.8743 0.054 Uiso 1 1 calc R . . C5S C 0.4850(3) 0.0506(2) 0.92048(13) 0.0488(8) Uani 1 1 d . . . H5SA H 0.4286 0.0564 0.8963 0.059 Uiso 1 1 calc R . . C6S C 0.4698(3) 0.0819(2) 0.96913(13) 0.0435(8) Uani 1 1 d . . . H6SA H 0.4028 0.1097 0.9783 0.052 Uiso 1 1 calc R . . C7S C 0.32515(17) 0.88802(16) 0.81361(8) 0.0562(10) Uani 1 1 d G . . H7SA H 0.3833 0.8616 0.8321 0.067 Uiso 1 1 calc R . . C8S C 0.2235(2) 0.84639(12) 0.81361(7) 0.0503(9) Uani 1 1 d G . . H8SA H 0.2123 0.7916 0.8321 0.060 Uiso 1 1 calc R . . C9S C 0.13840(15) 0.88498(15) 0.78656(8) 0.0502(9) Uani 1 1 d G . . H9SA H 0.0690 0.8565 0.7866 0.060 Uiso 1 1 calc R . . C10S C 0.15488(17) 0.96521(15) 0.75950(7) 0.0484(9) Uani 1 1 d G . . H10D H 0.0967 0.9916 0.7410 0.058 Uiso 1 1 calc R . . C11S C 0.2565(2) 1.00684(12) 0.75949(7) 0.0520(10) Uani 1 1 d G . . H11C H 0.2678 1.0617 0.7410 0.062 Uiso 1 1 calc R . . C12S C 0.34163(15) 0.96825(16) 0.78655(8) 0.0565(10) Uani 1 1 d G . . H12C H 0.4111 0.9967 0.7865 0.068 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.01301(13) 0.01604(13) 0.01771(14) 0.00091(14) -0.00004(14) 0.00099(13) F1 0.0181(7) 0.0200(7) 0.0284(8) 0.0008(6) -0.0013(6) 0.0048(6) F2 0.0204(8) 0.0199(7) 0.0260(8) 0.0035(6) -0.0027(6) 0.0034(6) O1 0.0190(9) 0.0241(9) 0.0215(9) 0.0030(7) 0.0018(7) 0.0070(7) O2 0.0220(8) 0.0222(9) 0.0208(8) 0.0009(7) -0.0015(7) 0.0075(7) O3 0.0148(8) 0.0161(8) 0.0312(10) 0.0031(7) -0.0019(7) 0.0018(7) O4 0.0169(8) 0.0183(8) 0.0289(10) 0.0058(8) 0.0001(8) 0.0049(7) O5 0.0166(8) 0.0177(8) 0.0245(9) -0.0005(7) -0.0034(8) 0.0056(7) O6 0.0188(8) 0.0178(8) 0.0240(8) -0.0004(8) -0.0069(8) 0.0046(6) O7 0.0238(9) 0.0343(10) 0.0184(8) -0.0045(7) 0.0029(8) 0.0049(9) O8 0.0345(10) 0.0384(11) 0.0178(9) 0.0050(8) 0.0033(8) 0.0062(9) N1 0.0155(10) 0.0198(10) 0.0197(10) 0.0010(8) 0.0006(8) 0.0051(8) N2 0.0169(10) 0.0200(10) 0.0205(10) -0.0005(8) -0.0025(8) 0.0014(8) N3 0.0147(10) 0.0177(9) 0.0210(10) 0.0014(8) 0.0008(8) 0.0018(8) N4 0.0142(8) 0.0181(9) 0.0194(10) 0.0026(9) 0.0003(8) 0.0038(8) N5 0.0136(9) 0.0178(9) 0.0174(9) 0.0003(9) 0.0006(8) 0.0026(9) N6 0.0159(8) 0.0185(8) 0.0169(8) 0.0058(8) -0.0017(8) 0.0017(9) B1 0.0165(13) 0.0186(12) 0.0232(13) -0.0006(11) 0.0002(12) 0.0018(12) B2 0.0167(13) 0.0196(14) 0.0226(14) 0.0038(12) -0.0002(11) -0.0004(11) C1 0.0183(12) 0.0201(11) 0.0215(13) -0.0013(10) 0.0041(10) -0.0013(10) C2 0.0230(13) 0.0200(11) 0.0161(11) 0.0008(9) -0.0002(10) -0.0025(9) C3 0.0159(11) 0.0209(12) 0.0168(12) 0.0003(10) 0.0004(10) -0.0008(10) C4 0.0150(11) 0.0193(12) 0.0206(12) 0.0023(10) 0.0004(10) -0.0019(10) C5 0.0142(11) 0.0198(12) 0.0140(11) 0.0032(9) 0.0025(9) -0.0002(9) C6 0.0145(11) 0.0195(12) 0.0161(11) 0.0020(9) 0.0014(9) -0.0011(9) C7 0.0227(13) 0.0277(14) 0.0266(14) -0.0031(11) 0.0032(11) 0.0068(11) C8 0.0288(15) 0.0305(14) 0.0278(14) -0.0038(12) 0.0034(12) 0.0010(12) C9 0.0290(16) 0.0422(16) 0.0342(16) -0.0059(13) 0.0025(13) 0.0018(13) C10 0.0283(15) 0.0518(19) 0.0456(18) -0.0071(16) 0.0028(14) -0.0012(15) C11 0.0440(17) 0.0261(13) 0.0229(14) 0.0031(11) -0.0021(13) 0.0091(12) C12 0.0539(18) 0.0296(14) 0.0293(15) 0.0016(13) -0.0129(15) 0.0038(13) C13 0.054(2) 0.0385(17) 0.051(2) 0.0023(15) -0.0202(17) -0.0028(16) C14 0.075(3) 0.046(2) 0.059(2) 0.0181(18) -0.034(2) -0.0163(19) C15 0.0145(11) 0.0180(12) 0.0268(13) 0.0022(10) -0.0031(10) -0.0011(9) C16 0.0262(14) 0.0236(13) 0.0263(14) 0.0026(11) 0.0005(11) 0.0025(11) C17 0.0367(16) 0.0189(13) 0.0409(17) -0.0020(12) 0.0022(14) -0.0006(11) C18 0.0371(16) 0.0215(14) 0.0484(18) 0.0124(13) 0.0027(15) -0.0012(12) C19 0.0341(16) 0.0310(15) 0.0409(17) 0.0142(13) 0.0134(14) 0.0033(12) C20 0.0264(14) 0.0242(13) 0.0306(15) 0.0044(12) 0.0050(12) 0.0034(11) C21 0.0155(11) 0.0250(12) 0.0232(12) 0.0087(10) 0.0003(11) -0.0031(11) C22 0.0233(13) 0.0247(13) 0.0366(15) 0.0029(12) -0.0049(12) -0.0023(11) C23 0.0271(14) 0.0333(14) 0.0504(19) 0.0088(13) -0.0111(15) -0.0095(13) C24 0.0183(13) 0.0440(17) 0.0494(19) 0.0173(15) -0.0007(13) -0.0025(13) C25 0.0204(13) 0.0398(15) 0.0328(14) 0.0070(12) 0.0030(12) 0.0065(12) C26 0.0195(12) 0.0257(14) 0.0260(13) 0.0042(11) 0.0013(11) 0.0010(10) C27 0.0151(11) 0.0214(11) 0.0173(12) -0.0035(10) -0.0017(10) 0.0027(9) C28 0.0213(13) 0.0243(13) 0.0221(13) -0.0025(11) -0.0052(11) 0.0028(11) C29 0.0233(14) 0.0287(14) 0.0354(16) -0.0084(13) -0.0040(12) -0.0048(12) C30 0.0251(13) 0.0395(15) 0.0268(13) -0.0105(14) -0.0120(11) 0.0097(14) C31 0.0301(14) 0.0315(15) 0.0215(13) -0.0014(12) -0.0072(12) 0.0116(12) C32 0.0247(13) 0.0237(12) 0.0191(12) -0.0012(10) 0.0001(11) 0.0041(11) C33 0.0144(11) 0.0186(12) 0.0204(12) -0.0020(10) -0.0024(10) 0.0013(10) C34 0.0215(12) 0.0224(12) 0.0203(12) 0.0004(10) -0.0026(11) 0.0030(11) C35 0.0296(14) 0.0310(14) 0.0199(13) -0.0039(11) -0.0021(11) 0.0018(12) C36 0.0316(15) 0.0236(13) 0.0323(15) -0.0074(12) -0.0043(12) 0.0011(11) C37 0.0298(14) 0.0217(13) 0.0300(15) 0.0007(11) -0.0068(12) 0.0004(11) C38 0.0228(13) 0.0237(13) 0.0210(12) 0.0007(10) -0.0053(11) -0.0018(11) C1S 0.057(2) 0.0300(15) 0.0330(16) 0.0036(13) 0.0079(15) -0.0048(15) C2S 0.0415(18) 0.0346(16) 0.0459(19) 0.0126(15) -0.0059(15) -0.0012(14) C3S 0.0450(19) 0.0306(15) 0.049(2) 0.0120(15) 0.0113(17) 0.0059(14) C4S 0.064(2) 0.0369(16) 0.0333(16) 0.0027(13) 0.0063(18) 0.0029(18) C5S 0.052(2) 0.050(2) 0.044(2) 0.0096(17) -0.0081(17) 0.0007(17) C6S 0.0365(17) 0.0367(17) 0.057(2) 0.0063(16) 0.0118(16) 0.0042(14) C7S 0.064(3) 0.070(2) 0.0341(18) -0.0048(18) -0.0040(18) 0.032(2) C8S 0.094(3) 0.0258(15) 0.0305(17) -0.0016(13) 0.0203(19) -0.0079(18) C9S 0.049(2) 0.064(2) 0.0380(18) -0.0256(17) 0.0219(16) -0.0218(18) C10S 0.052(2) 0.059(2) 0.0342(18) -0.0126(16) -0.0017(16) 0.0242(18) C11S 0.095(3) 0.0316(17) 0.0288(17) -0.0018(14) 0.0099(19) -0.0092(19) C12S 0.049(2) 0.081(3) 0.0398(19) -0.0167(19) 0.0145(17) -0.031(2) _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 1.8871(19) . ? Co1 N6 1.8966(19) . ? Co1 N4 1.9103(17) . ? Co1 N5 1.9277(18) . ? Co1 N1 2.1131(19) . ? Co1 N2 2.1144(19) . ? F1 B1 1.365(3) . ? F2 B2 1.362(3) . ? O1 N1 1.387(2) . ? O1 B1 1.467(3) . ? O2 N2 1.389(2) . ? O2 B2 1.473(3) . ? O3 N3 1.365(2) . ? O3 B1 1.496(3) . ? O4 N4 1.367(2) . ? O4 B2 1.477(3) . ? O5 N5 1.363(2) . ? O5 B1 1.488(3) . ? O6 N6 1.361(2) . ? O6 B2 1.500(3) . ? O7 C1 1.338(3) . ? O7 C7 1.458(3) . ? O8 C2 1.335(3) . ? O8 C11 1.459(3) . ? N1 C1 1.283(3) . ? N2 C2 1.279(3) . ? N3 C3 1.306(3) . ? N4 C4 1.303(3) . ? N5 C5 1.306(3) . ? N6 C6 1.309(3) . ? C1 C2 1.487(3) . ? C3 C4 1.465(3) . ? C3 C15 1.474(3) . ? C4 C21 1.479(3) . ? C5 C6 1.452(3) . ? C5 C27 1.480(3) . ? C6 C33 1.480(3) . ? C7 C8 1.508(4) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.522(4) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.517(4) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.514(4) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.530(4) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.495(4) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C20 1.387(3) . ? C15 C16 1.389(3) . ? C16 C17 1.386(3) . ? C16 H16A 0.9500 . ? C17 C18 1.385(4) . ? C17 H17A 0.9500 . ? C18 C19 1.377(4) . ? C18 H18A 0.9500 . ? C19 C20 1.388(3) . ? C19 H19A 0.9500 . ? C20 H20A 0.9500 . ? C21 C22 1.385(3) . ? C21 C26 1.394(3) . ? C22 C23 1.397(4) . ? C22 H22A 0.9500 . ? C23 C24 1.368(4) . ? C23 H23A 0.9500 . ? C24 C25 1.370(4) . ? C24 H24A 0.9500 . ? C25 C26 1.384(3) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C27 C28 1.388(3) . ? C27 C32 1.398(3) . ? C28 C29 1.395(3) . ? C28 H28A 0.9500 . ? C29 C30 1.372(4) . ? C29 H29A 0.9500 . ? C30 C31 1.381(4) . ? C30 H30A 0.9500 . ? C31 C32 1.385(3) . ? C31 H31A 0.9500 . ? C32 H32A 0.9500 . ? C33 C38 1.390(3) . ? C33 C34 1.397(3) . ? C34 C35 1.387(3) . ? C34 H34A 0.9500 . ? C35 C36 1.388(4) . ? C35 H35A 0.9500 . ? C36 C37 1.385(4) . ? C36 H36A 0.9500 . ? C37 C38 1.384(3) . ? C37 H37A 0.9500 . ? C38 H38A 0.9500 . ? C1S C2S 1.362(4) . ? C1S C6S 1.372(4) . ? C1S H1SA 0.9500 . ? C2S C3S 1.372(4) . ? C2S H2SA 0.9500 . ? C3S C4S 1.384(4) . ? C3S H3SA 0.9500 . ? C4S C5S 1.378(5) . ? C4S H4SA 0.9500 . ? C5S C6S 1.385(5) . ? C5S H5SA 0.9500 . ? C6S H6SA 0.9500 . ? C7S C8S 1.3900 . ? C7S C12S 1.3900 . ? C7S H7SA 0.9500 . ? C8S C9S 1.3900 . ? C8S H8SA 0.9500 . ? C9S C10S 1.3900 . ? C9S H9SA 0.9500 . ? C10S C11S 1.3900 . ? C10S H10D 0.9500 . ? C11S C12S 1.3900 . ? C11S H11C 0.9500 . ? C12S H12C 0.9500 . ? 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 N6 152.15(7) . . ? N3 Co1 N4 78.80(8) . . ? N6 Co1 N4 89.53(8) . . ? N3 Co1 N5 89.85(8) . . ? N6 Co1 N5 79.06(8) . . ? N4 Co1 N5 131.57(8) . . ? N3 Co1 N1 85.31(8) . . ? N6 Co1 N1 117.95(8) . . ? N4 Co1 N1 141.50(8) . . ? N5 Co1 N1 82.65(7) . . ? N3 Co1 N2 119.13(8) . . ? N6 Co1 N2 84.18(7) . . ? N4 Co1 N2 84.20(8) . . ? N5 Co1 N2 139.66(8) . . ? N1 Co1 N2 73.32(7) . . ? N1 O1 B1 109.77(17) . . ? N2 O2 B2 110.50(17) . . ? N3 O3 B1 114.04(16) . . ? N4 O4 B2 113.99(16) . . ? N5 O5 B1 113.69(17) . . ? N6 O6 B2 114.27(16) . . ? C1 O7 C7 122.61(19) . . ? C2 O8 C11 120.8(2) . . ? C1 N1 O1 117.52(19) . . ? C1 N1 Co1 119.26(16) . . ? O1 N1 Co1 121.35(13) . . ? C2 N2 O2 118.22(19) . . ? C2 N2 Co1 119.23(16) . . ? O2 N2 Co1 120.76(13) . . ? C3 N3 O3 116.47(19) . . ? C3 N3 Co1 119.41(16) . . ? O3 N3 Co1 123.06(13) . . ? C4 N4 O4 117.87(17) . . ? C4 N4 Co1 118.99(16) . . ? O4 N4 Co1 122.70(14) . . ? C5 N5 O5 118.98(18) . . ? C5 N5 Co1 118.14(15) . . ? O5 N5 Co1 122.30(14) . . ? C6 N6 O6 117.51(18) . . ? C6 N6 Co1 118.39(15) . . ? O6 N6 Co1 123.01(13) . . ? F1 B1 O1 108.0(2) . . ? F1 B1 O5 106.4(2) . . ? O1 B1 O5 112.81(19) . . ? F1 B1 O3 106.23(19) . . ? O1 B1 O3 112.1(2) . . ? O5 B1 O3 111.0(2) . . ? F2 B2 O2 107.5(2) . . ? F2 B2 O4 106.89(19) . . ? O2 B2 O4 113.6(2) . . ? F2 B2 O6 107.15(19) . . ? O2 B2 O6 111.07(19) . . ? O4 B2 O6 110.28(19) . . ? N1 C1 O7 131.6(2) . . ? N1 C1 C2 113.6(2) . . ? O7 C1 C2 114.7(2) . . ? N2 C2 O8 132.2(2) . . ? N2 C2 C1 113.7(2) . . ? O8 C2 C1 114.0(2) . . ? N3 C3 C4 111.3(2) . . ? N3 C3 C15 124.1(2) . . ? C4 C3 C15 124.6(2) . . ? N4 C4 C3 111.1(2) . . ? N4 C4 C21 123.3(2) . . ? C3 C4 C21 125.6(2) . . ? N5 C5 C6 111.5(2) . . ? N5 C5 C27 124.5(2) . . ? C6 C5 C27 124.0(2) . . ? N6 C6 C5 112.4(2) . . ? N6 C6 C33 123.0(2) . . ? C5 C6 C33 124.5(2) . . ? O7 C7 C8 112.1(2) . . ? O7 C7 H7A 109.2 . . ? C8 C7 H7A 109.2 . . ? O7 C7 H7B 109.2 . . ? C8 C7 H7B 109.2 . . ? H7A C7 H7B 107.9 . . ? C7 C8 C9 111.4(2) . . ? C7 C8 H8A 109.4 . . ? C9 C8 H8A 109.4 . . ? C7 C8 H8B 109.4 . . ? C9 C8 H8B 109.4 . . ? H8A C8 H8B 108.0 . . ? C10 C9 C8 112.5(2) . . ? C10 C9 H9A 109.1 . . ? C8 C9 H9A 109.1 . . ? C10 C9 H9B 109.1 . . ? C8 C9 H9B 109.1 . . ? H9A C9 H9B 107.8 . . ? 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 . . ? O8 C11 C12 112.4(2) . . ? O8 C11 H11A 109.1 . . ? C12 C11 H11A 109.1 . . ? O8 C11 H11B 109.1 . . ? C12 C11 H11B 109.1 . . ? H11A C11 H11B 107.9 . . ? C11 C12 C13 112.1(2) . . ? C11 C12 H12A 109.2 . . ? C13 C12 H12A 109.2 . . ? C11 C12 H12B 109.2 . . ? C13 C12 H12B 109.2 . . ? H12A C12 H12B 107.9 . . ? C14 C13 C12 114.3(3) . . ? C14 C13 H13A 108.7 . . ? C12 C13 H13A 108.7 . . ? C14 C13 H13B 108.7 . . ? C12 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 . . ? C20 C15 C16 119.1(2) . . ? C20 C15 C3 120.1(2) . . ? C16 C15 C3 120.7(2) . . ? C17 C16 C15 120.4(2) . . ? C17 C16 H16A 119.8 . . ? C15 C16 H16A 119.8 . . ? C18 C17 C16 120.0(3) . . ? C18 C17 H17A 120.0 . . ? C16 C17 H17A 120.0 . . ? C19 C18 C17 119.8(2) . . ? C19 C18 H18A 120.1 . . ? C17 C18 H18A 120.1 . . ? C18 C19 C20 120.4(3) . . ? C18 C19 H19A 119.8 . . ? C20 C19 H19A 119.8 . . ? C15 C20 C19 120.2(3) . . ? C15 C20 H20A 119.9 . . ? C19 C20 H20A 119.9 . . ? C22 C21 C26 119.8(2) . . ? C22 C21 C4 121.0(2) . . ? C26 C21 C4 119.2(2) . . ? C21 C22 C23 119.1(3) . . ? C21 C22 H22A 120.4 . . ? C23 C22 H22A 120.4 . . ? C24 C23 C22 120.3(3) . . ? C24 C23 H23A 119.9 . . ? C22 C23 H23A 119.9 . . ? C23 C24 C25 121.1(3) . . ? C23 C24 H24A 119.5 . . ? C25 C24 H24A 119.5 . . ? C24 C25 C26 119.5(3) . . ? C24 C25 H25A 120.2 . . ? C26 C25 H25A 120.2 . . ? C25 C26 C21 120.2(2) . . ? C25 C26 H26A 119.9 . . ? C21 C26 H26A 119.9 . . ? C28 C27 C32 119.7(2) . . ? C28 C27 C5 119.9(2) . . ? C32 C27 C5 120.4(2) . . ? C27 C28 C29 120.0(2) . . ? C27 C28 H28A 120.0 . . ? C29 C28 H28A 120.0 . . ? C30 C29 C28 119.8(2) . . ? C30 C29 H29A 120.1 . . ? C28 C29 H29A 120.1 . . ? C29 C30 C31 120.7(2) . . ? C29 C30 H30A 119.7 . . ? C31 C30 H30A 119.7 . . ? C30 C31 C32 120.1(2) . . ? C30 C31 H31A 119.9 . . ? C32 C31 H31A 119.9 . . ? C31 C32 C27 119.7(2) . . ? C31 C32 H32A 120.2 . . ? C27 C32 H32A 120.2 . . ? C38 C33 C34 119.8(2) . . ? C38 C33 C6 121.0(2) . . ? C34 C33 C6 119.1(2) . . ? C35 C34 C33 119.8(2) . . ? C35 C34 H34A 120.1 . . ? C33 C34 H34A 120.1 . . ? C34 C35 C36 119.8(2) . . ? C34 C35 H35A 120.1 . . ? C36 C35 H35A 120.1 . . ? C37 C36 C35 120.4(2) . . ? C37 C36 H36A 119.8 . . ? C35 C36 H36A 119.8 . . ? C38 C37 C36 119.9(2) . . ? C38 C37 H37A 120.1 . . ? C36 C37 H37A 120.1 . . ? C37 C38 C33 120.1(2) . . ? C37 C38 H38A 119.9 . . ? C33 C38 H38A 119.9 . . ? C2S C1S C6S 120.1(3) . . ? C2S C1S H1SA 119.9 . . ? C6S C1S H1SA 119.9 . . ? C1S C2S C3S 120.5(3) . . ? C1S C2S H2SA 119.8 . . ? C3S C2S H2SA 119.8 . . ? C2S C3S C4S 119.9(3) . . ? C2S C3S H3SA 120.1 . . ? C4S C3S H3SA 120.1 . . ? C5S C4S C3S 119.9(3) . . ? C5S C4S H4SA 120.1 . . ? C3S C4S H4SA 120.1 . . ? C4S C5S C6S 119.4(3) . . ? C4S C5S H5SA 120.3 . . ? C6S C5S H5SA 120.3 . . ? C1S C6S C5S 120.3(3) . . ? C1S C6S H6SA 119.9 . . ? C5S C6S H6SA 119.9 . . ? C8S C7S C12S 120.0 . . ? C8S C7S H7SA 120.0 . . ? C12S C7S H7SA 120.0 . . ? C7S C8S C9S 120.0 . . ? C7S C8S H8SA 120.0 . . ? C9S C8S H8SA 120.0 . . ? C10S C9S C8S 120.0 . . ? C10S C9S H9SA 120.0 . . ? C8S C9S H9SA 120.0 . . ? C9S C10S C11S 120.0 . . ? C9S C10S H10D 120.0 . . ? C11S C10S H10D 120.0 . . ? C12S C11S C10S 120.0 . . ? C12S C11S H11C 120.0 . . ? C10S C11S H11C 120.0 . . ? C11S C12S C7S 120.0 . . ? C11S C12S H12C 120.0 . . ? C7S C12S H12C 120.0 . . ? 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 -163.8(2) . . . . ? B1 O1 N1 Co1 0.6(2) . . . . ? N3 Co1 N1 C1 119.57(19) . . . . ? N6 Co1 N1 C1 -76.5(2) . . . . ? N4 Co1 N1 C1 54.2(2) . . . . ? N5 Co1 N1 C1 -149.97(19) . . . . ? N2 Co1 N1 C1 -2.74(18) . . . . ? N3 Co1 N1 O1 -44.49(16) . . . . ? N6 Co1 N1 O1 119.40(15) . . . . ? N4 Co1 N1 O1 -109.89(17) . . . . ? N5 Co1 N1 O1 45.97(16) . . . . ? N2 Co1 N1 O1 -166.80(17) . . . . ? B2 O2 N2 C2 -162.3(2) . . . . ? B2 O2 N2 Co1 2.3(2) . . . . ? N3 Co1 N2 C2 -78.50(19) . . . . ? N6 Co1 N2 C2 117.65(19) . . . . ? N4 Co1 N2 C2 -152.23(19) . . . . ? N5 Co1 N2 C2 52.2(2) . . . . ? N1 Co1 N2 C2 -3.85(17) . . . . ? N3 Co1 N2 O2 117.05(15) . . . . ? N6 Co1 N2 O2 -46.81(15) . . . . ? N4 Co1 N2 O2 43.31(15) . . . . ? N5 Co1 N2 O2 -112.30(17) . . . . ? N1 Co1 N2 O2 -168.30(17) . . . . ? B1 O3 N3 C3 -166.5(2) . . . . ? B1 O3 N3 Co1 1.6(2) . . . . ? N6 Co1 N3 C3 61.0(3) . . . . ? N4 Co1 N3 C3 -5.88(18) . . . . ? N5 Co1 N3 C3 126.73(18) . . . . ? N1 Co1 N3 C3 -150.64(19) . . . . ? N2 Co1 N3 C3 -82.69(19) . . . . ? N6 Co1 N3 O3 -106.8(2) . . . . ? N4 Co1 N3 O3 -173.71(18) . . . . ? N5 Co1 N3 O3 -41.10(17) . . . . ? N1 Co1 N3 O3 41.53(16) . . . . ? N2 Co1 N3 O3 109.48(16) . . . . ? B2 O4 N4 C4 -163.6(2) . . . . ? B2 O4 N4 Co1 8.7(2) . . . . ? N3 Co1 N4 C4 2.43(18) . . . . ? N6 Co1 N4 C4 -152.12(18) . . . . ? N5 Co1 N4 C4 -77.3(2) . . . . ? N1 Co1 N4 C4 69.9(2) . . . . ? N2 Co1 N4 C4 123.68(18) . . . . ? N3 Co1 N4 O4 -169.79(17) . . . . ? N6 Co1 N4 O4 35.66(16) . . . . ? N5 Co1 N4 O4 110.53(17) . . . . ? N1 Co1 N4 O4 -102.30(19) . . . . ? N2 Co1 N4 O4 -48.53(16) . . . . ? B1 O5 N5 C5 -161.7(2) . . . . ? B1 O5 N5 Co1 9.5(2) . . . . ? N3 Co1 N5 C5 -153.72(17) . . . . ? N6 Co1 N5 C5 0.58(16) . . . . ? N4 Co1 N5 C5 -78.90(19) . . . . ? N1 Co1 N5 C5 121.00(17) . . . . ? N2 Co1 N5 C5 67.8(2) . . . . ? N3 Co1 N5 O5 35.06(16) . . . . ? N6 Co1 N5 O5 -170.65(16) . . . . ? N4 Co1 N5 O5 109.88(16) . . . . ? N1 Co1 N5 O5 -50.23(15) . . . . ? N2 Co1 N5 O5 -103.43(17) . . . . ? B2 O6 N6 C6 -167.7(2) . . . . ? B2 O6 N6 Co1 0.1(2) . . . . ? N3 Co1 N6 C6 63.0(3) . . . . ? N4 Co1 N6 C6 127.49(17) . . . . ? N5 Co1 N6 C6 -5.16(17) . . . . ? N1 Co1 N6 C6 -80.67(18) . . . . ? N2 Co1 N6 C6 -148.30(18) . . . . ? N3 Co1 N6 O6 -104.72(19) . . . . ? N4 Co1 N6 O6 -40.26(16) . . . . ? N5 Co1 N6 O6 -172.91(17) . . . . ? N1 Co1 N6 O6 111.58(16) . . . . ? N2 Co1 N6 O6 43.96(15) . . . . ? N1 O1 B1 F1 178.93(17) . . . . ? N1 O1 B1 O5 -63.8(2) . . . . ? N1 O1 B1 O3 62.3(2) . . . . ? N5 O5 B1 F1 -179.35(17) . . . . ? N5 O5 B1 O1 62.5(3) . . . . ? N5 O5 B1 O3 -64.2(2) . . . . ? N3 O3 B1 F1 173.71(17) . . . . ? N3 O3 B1 O1 -68.6(2) . . . . ? N3 O3 B1 O5 58.5(2) . . . . ? N2 O2 B2 F2 178.23(17) . . . . ? N2 O2 B2 O4 -63.7(2) . . . . ? N2 O2 B2 O6 61.3(2) . . . . ? N4 O4 B2 F2 -179.92(17) . . . . ? N4 O4 B2 O2 61.7(2) . . . . ? N4 O4 B2 O6 -63.8(2) . . . . ? N6 O6 B2 F2 175.21(17) . . . . ? N6 O6 B2 O2 -67.7(2) . . . . ? N6 O6 B2 O4 59.2(2) . . . . ? O1 N1 C1 O7 -3.5(4) . . . . ? Co1 N1 C1 O7 -168.2(2) . . . . ? O1 N1 C1 C2 172.46(18) . . . . ? Co1 N1 C1 C2 7.8(3) . . . . ? C7 O7 C1 N1 -28.3(4) . . . . ? C7 O7 C1 C2 155.8(2) . . . . ? O2 N2 C2 O8 -3.8(4) . . . . ? Co1 N2 C2 O8 -168.6(2) . . . . ? O2 N2 C2 C1 173.64(18) . . . . ? Co1 N2 C2 C1 8.8(3) . . . . ? C11 O8 C2 N2 -24.2(4) . . . . ? C11 O8 C2 C1 158.3(2) . . . . ? N1 C1 C2 N2 -10.7(3) . . . . ? O7 C1 C2 N2 166.0(2) . . . . ? N1 C1 C2 O8 167.3(2) . . . . ? O7 C1 C2 O8 -16.1(3) . . . . ? O3 N3 C3 C4 176.40(18) . . . . ? Co1 N3 C3 C4 7.8(3) . . . . ? O3 N3 C3 C15 -2.9(3) . . . . ? Co1 N3 C3 C15 -171.50(18) . . . . ? O4 N4 C4 C3 173.46(18) . . . . ? Co1 N4 C4 C3 0.9(3) . . . . ? O4 N4 C4 C21 -5.6(3) . . . . ? Co1 N4 C4 C21 -178.23(17) . . . . ? N3 C3 C4 N4 -5.3(3) . . . . ? C15 C3 C4 N4 174.0(2) . . . . ? N3 C3 C4 C21 173.8(2) . . . . ? C15 C3 C4 C21 -7.0(4) . . . . ? O5 N5 C5 C6 174.96(17) . . . . ? Co1 N5 C5 C6 3.4(2) . . . . ? O5 N5 C5 C27 -3.4(3) . . . . ? Co1 N5 C5 C27 -174.93(17) . . . . ? O6 N6 C6 C5 176.71(17) . . . . ? Co1 N6 C6 C5 8.3(2) . . . . ? O6 N6 C6 C33 0.1(3) . . . . ? Co1 N6 C6 C33 -168.27(17) . . . . ? N5 C5 C6 N6 -7.3(3) . . . . ? C27 C5 C6 N6 171.1(2) . . . . ? N5 C5 C6 C33 169.2(2) . . . . ? C27 C5 C6 C33 -12.4(3) . . . . ? C1 O7 C7 C8 -58.2(3) . . . . ? O7 C7 C8 C9 -161.7(2) . . . . ? C7 C8 C9 C10 -177.3(2) . . . . ? C2 O8 C11 C12 -60.3(3) . . . . ? O8 C11 C12 C13 171.6(2) . . . . ? C11 C12 C13 C14 63.7(4) . . . . ? N3 C3 C15 C20 128.2(3) . . . . ? C4 C3 C15 C20 -51.0(4) . . . . ? N3 C3 C15 C16 -51.5(3) . . . . ? C4 C3 C15 C16 129.3(3) . . . . ? C20 C15 C16 C17 0.9(4) . . . . ? C3 C15 C16 C17 -179.5(2) . . . . ? C15 C16 C17 C18 -1.5(4) . . . . ? C16 C17 C18 C19 0.4(4) . . . . ? C17 C18 C19 C20 1.3(4) . . . . ? C16 C15 C20 C19 0.8(4) . . . . ? C3 C15 C20 C19 -178.9(2) . . . . ? C18 C19 C20 C15 -1.9(4) . . . . ? N4 C4 C21 C22 133.5(3) . . . . ? C3 C4 C21 C22 -45.5(4) . . . . ? N4 C4 C21 C26 -45.2(3) . . . . ? C3 C4 C21 C26 135.8(2) . . . . ? C26 C21 C22 C23 0.6(4) . . . . ? C4 C21 C22 C23 -178.1(2) . . . . ? C21 C22 C23 C24 -0.5(4) . . . . ? C22 C23 C24 C25 -0.6(4) . . . . ? C23 C24 C25 C26 1.5(4) . . . . ? C24 C25 C26 C21 -1.3(4) . . . . ? C22 C21 C26 C25 0.3(4) . . . . ? C4 C21 C26 C25 179.0(2) . . . . ? N5 C5 C27 C28 136.6(2) . . . . ? C6 C5 C27 C28 -41.6(3) . . . . ? N5 C5 C27 C32 -44.9(3) . . . . ? C6 C5 C27 C32 137.0(2) . . . . ? C32 C27 C28 C29 1.0(4) . . . . ? C5 C27 C28 C29 179.6(2) . . . . ? C27 C28 C29 C30 -2.1(4) . . . . ? C28 C29 C30 C31 1.8(4) . . . . ? C29 C30 C31 C32 -0.5(4) . . . . ? C30 C31 C32 C27 -0.6(4) . . . . ? C28 C27 C32 C31 0.3(3) . . . . ? C5 C27 C32 C31 -178.3(2) . . . . ? N6 C6 C33 C38 -53.1(3) . . . . ? C5 C6 C33 C38 130.7(2) . . . . ? N6 C6 C33 C34 125.1(2) . . . . ? C5 C6 C33 C34 -51.0(3) . . . . ? C38 C33 C34 C35 1.8(4) . . . . ? C6 C33 C34 C35 -176.5(2) . . . . ? C33 C34 C35 C36 -1.4(4) . . . . ? C34 C35 C36 C37 -0.4(4) . . . . ? C35 C36 C37 C38 1.8(4) . . . . ? C36 C37 C38 C33 -1.4(4) . . . . ? C34 C33 C38 C37 -0.4(4) . . . . ? C6 C33 C38 C37 177.9(2) . . . . ? C6S C1S C2S C3S -0.1(4) . . . . ? C1S C2S C3S C4S -0.5(4) . . . . ? C2S C3S C4S C5S 0.7(5) . . . . ? C3S C4S C5S C6S -0.3(5) . . . . ? C2S C1S C6S C5S 0.6(5) . . . . ? C4S C5S C6S C1S -0.4(5) . . . . ? C12S C7S C8S C9S 0.0 . . . . ? C7S C8S C9S C10S 0.0 . . . . ? C8S C9S C10S C11S 0.0 . . . . ? C9S C10S C11S C12S 0.0 . . . . ? C10S C11S C12S C7S 0.0 . . . . ? C8S C7S C12S C11S 0.0 . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.444 _refine_diff_density_min -0.514 _refine_diff_density_rms 0.063 _publ_section_references ; Bruker (2005). APEX2 softwarwe package, Bruker AXS Inc., 5465, East Cheryl Parkway, Madison, WI 5317. Sheldrick G.M. (2008). G.M. Sheldrick, Acta Cryst. A64 (2008) 112. ; #== data_ab126 _database_code_depnum_ccdc_archive 'CCDC 860529' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H24 B2 Co F2 N6 O6 S2' _chemical_formula_sum 'C32 H24 B2 Co F2 N6 O6 S2' _chemical_formula_weight 771.24 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 orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' _cell_length_a 11.041(2) _cell_length_b 12.489(3) _cell_length_c 24.300(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3350.7(12) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 2490 _cell_measurement_theta_min 2.49 _cell_measurement_theta_max 20.90 _exptl_crystal_description red _exptl_crystal_colour plate _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.529 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1572 _exptl_absorpt_coefficient_mu 0.703 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7910 _exptl_absorpt_correction_T_max 0.9657 _exptl_absorpt_process_details Sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 20299 _diffrn_reflns_av_R_equivalents 0.0511 _diffrn_reflns_av_sigmaI/netI 0.0842 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 28.30 _reflns_number_total 8157 _reflns_number_gt 5141 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0670P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.014(19) _refine_ls_number_reflns 8157 _refine_ls_number_parameters 421 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1069 _refine_ls_R_factor_gt 0.0588 _refine_ls_wR_factor_ref 0.1476 _refine_ls_wR_factor_gt 0.1214 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.83525(5) 0.06876(5) 0.33119(2) 0.03948(16) Uani 1 1 d . . . S1 S 1.23345(12) -0.03574(14) 0.32938(8) 0.0815(5) Uani 1 1 d . . . S2 S 1.05990(16) -0.16643(14) 0.43328(7) 0.0780(5) Uani 1 1 d . . . F1 F 1.0670(2) 0.2695(2) 0.22699(10) 0.0566(7) Uani 1 1 d . . . F2 F 0.6215(3) -0.1424(2) 0.43848(10) 0.0613(8) Uani 1 1 d . . . O1 O 0.9351(3) 0.2749(2) 0.29893(12) 0.0505(8) Uani 1 1 d . . . O3 O 0.9136(3) 0.1454(3) 0.22452(11) 0.0512(8) Uani 1 1 d . . . O5 O 1.0842(3) 0.1299(3) 0.28880(13) 0.0523(8) Uani 1 1 d . . . O2 O 0.6829(3) 0.0322(2) 0.42531(11) 0.0487(8) Uani 1 1 d . . . O4 O 0.6455(3) -0.0919(3) 0.34841(11) 0.0546(9) Uani 1 1 d . . . O6 O 0.8178(3) -0.1196(3) 0.40989(13) 0.0532(8) Uani 1 1 d . . . N1 N 0.8577(3) 0.2209(3) 0.33311(13) 0.0399(8) Uani 1 1 d . . . N2 N 0.7512(3) 0.1031(3) 0.39681(13) 0.0415(9) Uani 1 1 d . . . N3 N 0.8425(3) 0.0736(3) 0.25182(13) 0.0411(8) Uani 1 1 d . . . N4 N 0.7031(3) -0.0274(3) 0.31103(13) 0.0427(9) Uani 1 1 d . . . N5 N 1.0243(3) 0.0657(3) 0.32477(14) 0.0435(8) Uani 1 1 d . . . N6 N 0.8933(3) -0.0647(3) 0.37531(14) 0.0444(9) Uani 1 1 d . . . C1 C 0.8106(4) 0.2745(4) 0.37416(17) 0.0444(11) Uani 1 1 d . B . C2 C 0.7403(4) 0.2045(4) 0.41037(17) 0.0397(10) Uani 1 1 d . . . C3 C 0.7602(4) 0.0241(4) 0.22413(16) 0.0390(10) Uani 1 1 d . . . C4 C 0.6872(4) -0.0474(4) 0.25863(17) 0.0414(11) Uani 1 1 d . . . C5 C 1.0820(4) -0.0140(4) 0.34571(19) 0.0497(12) Uani 1 1 d . . . C6 C 1.0086(4) -0.0791(4) 0.38185(18) 0.0469(11) Uani 1 1 d . . . C13 C 0.6690(3) 0.2437(3) 0.45722(9) 0.0433(10) Uani 1 1 d G . . C14 C 0.5888(3) 0.3282(3) 0.44944(11) 0.0618(14) Uani 1 1 d G . . H14A H 0.5766 0.3559 0.4144 0.074 Uiso 1 1 calc R . . C15 C 0.5270(3) 0.3712(3) 0.49408(15) 0.0689(16) Uani 1 1 d G . . H15A H 0.4733 0.4277 0.4889 0.083 Uiso 1 1 calc R . . C16 C 0.5452(3) 0.3297(3) 0.54651(12) 0.0751(18) Uani 1 1 d G . . H16A H 0.5038 0.3584 0.5764 0.090 Uiso 1 1 calc R . . C17 C 0.6253(4) 0.2452(3) 0.55429(9) 0.0693(16) Uani 1 1 d G . . H17A H 0.6375 0.2174 0.5894 0.083 Uiso 1 1 calc R . . C18 C 0.6872(3) 0.2022(3) 0.50965(12) 0.0598(14) Uani 1 1 d G . . H18A H 0.7408 0.1456 0.5149 0.072 Uiso 1 1 calc R . . C19 C 0.7328(3) 0.0428(3) 0.16514(9) 0.0496(12) Uani 1 1 d G . . C20 C 0.6143(2) 0.0672(3) 0.15042(12) 0.0608(14) Uani 1 1 d G . . H20A H 0.5539 0.0685 0.1771 0.073 Uiso 1 1 calc R . . C21 C 0.5862(3) 0.0897(3) 0.09588(14) 0.0749(18) Uani 1 1 d G . . H21A H 0.5069 0.1060 0.0860 0.090 Uiso 1 1 calc R . . C22 C 0.6765(4) 0.0878(3) 0.05606(10) 0.0801(19) Uani 1 1 d G . . H22A H 0.6577 0.1029 0.0196 0.096 Uiso 1 1 calc R . . C23 C 0.7950(3) 0.0635(3) 0.07077(10) 0.0721(17) Uani 1 1 d G . . H23A H 0.8554 0.0622 0.0441 0.087 Uiso 1 1 calc R . . C24 C 0.8231(2) 0.0409(3) 0.12531(12) 0.0593(14) Uani 1 1 d G . . H24A H 0.9024 0.0246 0.1352 0.071 Uiso 1 1 calc R . . C25 C 0.6144(3) -0.1341(3) 0.23595(14) 0.0477(12) Uani 1 1 d G . . C26 C 0.6651(3) -0.2001(3) 0.19609(14) 0.0654(14) Uani 1 1 d G . . H26A H 0.7440 -0.1882 0.1841 0.078 Uiso 1 1 calc R . . C27 C 0.5980(4) -0.2839(3) 0.17410(16) 0.097(2) Uani 1 1 d G . . H27A H 0.6319 -0.3281 0.1474 0.116 Uiso 1 1 calc R . . C28 C 0.4801(4) -0.3018(3) 0.1920(2) 0.106(3) Uani 1 1 d G . . H28A H 0.4352 -0.3579 0.1773 0.127 Uiso 1 1 calc R . . C29 C 0.4294(3) -0.2357(4) 0.23183(19) 0.101(3) Uani 1 1 d G . . H29A H 0.3505 -0.2477 0.2438 0.121 Uiso 1 1 calc R . . C30 C 0.4965(3) -0.1519(4) 0.25382(15) 0.0785(19) Uani 1 1 d G . . H30A H 0.4626 -0.1077 0.2805 0.094 Uiso 1 1 calc R . . C31 C 1.2168(6) -0.1412(7) 0.4308(3) 0.094(2) Uani 1 1 d . . . H31A H 1.2327 -0.0697 0.4446 0.113 Uiso 1 1 calc R . . H31B H 1.2585 -0.1917 0.4544 0.113 Uiso 1 1 calc R . . C32 C 1.2653(6) -0.1507(6) 0.3735(3) 0.099(2) Uani 1 1 d . . . H32A H 1.2311 -0.2142 0.3566 0.119 Uiso 1 1 calc R . . H32B H 1.3523 -0.1606 0.3755 0.119 Uiso 1 1 calc R . . B1 B 1.0013(5) 0.2046(5) 0.2599(2) 0.0465(13) Uani 1 1 d . . . B2 B 0.6924(5) -0.0815(5) 0.4054(2) 0.0465(14) Uani 1 1 d . . . C7 C 0.8257(5) 0.3907(4) 0.3835(2) 0.0593(13) Uani 1 1 d D . . C12 C 0.8636(6) 0.4287(6) 0.4333(3) 0.089(2) Uani 1 1 d . B . H12A H 0.8894 0.3871 0.4628 0.106 Uiso 1 1 calc R A 1 C8A C 0.7843(11) 0.4549(8) 0.3384(4) 0.058(3) Uiso 0.50 1 d PD B 1 H8AA H 0.7587 0.4202 0.3066 0.069 Uiso 0.50 1 calc PR B 1 C9A C 0.7802(12) 0.5687(10) 0.3395(6) 0.078(4) Uiso 0.50 1 d PD B 1 H9AA H 0.7554 0.6097 0.3096 0.094 Uiso 0.50 1 calc PR B 1 C10A C 0.8170(13) 0.6133(13) 0.3897(7) 0.074(4) Uiso 0.50 1 d P B 1 H10A H 0.8142 0.6873 0.3937 0.089 Uiso 0.50 1 calc PR B 1 C11A C 0.8562(12) 0.5541(12) 0.4325(6) 0.063(3) Uiso 0.50 1 d P B 1 H11A H 0.8809 0.5904 0.4640 0.076 Uiso 0.50 1 calc PR B 1 C8B C 0.8193(14) 0.4746(11) 0.3449(6) 0.088(5) Uiso 0.50 1 d PD B 2 H8BA H 0.8153 0.4593 0.3075 0.106 Uiso 0.50 1 calc PR B 2 C9B C 0.8188(13) 0.5804(12) 0.3628(7) 0.071(4) Uiso 0.50 1 d P B 2 H9BA H 0.7940 0.6350 0.3393 0.085 Uiso 0.50 1 calc PR B 2 C10B C 0.8531(14) 0.6020(16) 0.4123(7) 0.079(4) Uiso 0.50 1 d P B 2 H10B H 0.8547 0.6739 0.4224 0.095 Uiso 0.50 1 calc PR B 2 C11B C 0.8884(11) 0.5274(11) 0.4524(5) 0.063(3) Uiso 0.50 1 d P B 2 H11B H 0.9229 0.5434 0.4863 0.076 Uiso 0.50 1 calc PR B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0468(3) 0.0381(3) 0.0335(3) -0.0053(3) 0.0052(3) -0.0048(3) S1 0.0513(7) 0.0807(12) 0.1126(13) 0.0097(10) 0.0097(9) 0.0157(7) S2 0.0827(10) 0.0664(11) 0.0851(10) 0.0182(8) -0.0136(9) 0.0141(9) F1 0.0602(16) 0.0578(19) 0.0518(15) 0.0019(13) 0.0135(13) -0.0196(15) F2 0.080(2) 0.0527(19) 0.0511(15) 0.0043(14) 0.0183(14) -0.0158(16) O1 0.0642(19) 0.0393(19) 0.0478(17) 0.0015(15) 0.0157(16) -0.0125(17) O3 0.0578(18) 0.061(2) 0.0350(15) -0.0032(15) 0.0031(14) -0.0206(18) O5 0.0413(16) 0.056(2) 0.0594(18) 0.0042(17) 0.0043(16) -0.0065(16) O2 0.065(2) 0.0381(19) 0.0427(15) -0.0020(13) 0.0189(16) -0.0074(16) O4 0.0635(19) 0.059(2) 0.0409(15) -0.0041(15) 0.0058(15) -0.0226(18) O6 0.070(2) 0.0353(19) 0.0543(18) 0.0038(15) 0.0028(18) -0.0039(17) N1 0.051(2) 0.0326(19) 0.0364(17) -0.0058(17) 0.0051(18) -0.0018(16) N2 0.054(2) 0.037(2) 0.0326(17) -0.0027(16) 0.0070(17) -0.0021(18) N3 0.0443(18) 0.044(2) 0.0354(16) -0.0077(17) 0.0055(17) -0.007(2) N4 0.049(2) 0.045(2) 0.0344(17) -0.0040(16) 0.0058(16) -0.0097(18) N5 0.0398(17) 0.044(2) 0.047(2) -0.004(2) -0.0003(17) -0.0034(19) N6 0.056(2) 0.035(2) 0.0426(19) -0.0025(18) -0.0002(18) -0.001(2) C1 0.054(3) 0.039(3) 0.040(2) 0.000(2) 0.003(2) 0.004(2) C2 0.047(2) 0.036(3) 0.036(2) -0.003(2) 0.001(2) 0.003(2) C3 0.038(2) 0.046(3) 0.032(2) -0.0045(19) 0.0008(18) -0.003(2) C4 0.041(2) 0.042(3) 0.042(2) -0.008(2) 0.0006(19) -0.001(2) C5 0.045(2) 0.047(3) 0.057(3) -0.016(2) -0.007(2) 0.008(2) C6 0.059(3) 0.035(3) 0.047(2) -0.004(2) -0.008(2) 0.002(2) C13 0.053(2) 0.039(3) 0.039(2) -0.0076(19) 0.007(2) 0.002(3) C14 0.064(3) 0.068(4) 0.054(3) 0.003(3) 0.016(3) 0.005(3) C15 0.070(3) 0.054(4) 0.083(4) -0.010(3) 0.022(3) 0.009(3) C16 0.081(4) 0.078(5) 0.066(4) -0.031(3) 0.032(3) -0.012(4) C17 0.082(4) 0.080(5) 0.046(3) -0.007(3) 0.008(3) -0.006(3) C18 0.069(3) 0.063(4) 0.047(3) -0.002(2) 0.009(3) 0.005(3) C19 0.056(3) 0.054(3) 0.038(2) -0.009(2) -0.008(2) -0.010(2) C20 0.061(3) 0.071(4) 0.050(3) 0.000(3) -0.013(2) -0.008(3) C21 0.085(4) 0.080(5) 0.060(3) 0.010(3) -0.032(3) -0.013(4) C22 0.118(5) 0.083(5) 0.039(3) 0.002(3) -0.016(3) -0.030(4) C23 0.100(5) 0.076(4) 0.041(3) -0.010(3) 0.009(3) -0.020(4) C24 0.065(3) 0.074(4) 0.039(2) -0.012(2) 0.004(2) -0.009(3) C25 0.039(2) 0.052(3) 0.052(3) 0.001(2) -0.011(2) -0.007(2) C26 0.060(3) 0.056(3) 0.080(4) -0.017(3) -0.020(3) 0.004(3) C27 0.129(6) 0.057(4) 0.105(5) -0.021(4) -0.049(5) 0.008(4) C28 0.116(6) 0.075(5) 0.127(6) 0.027(4) -0.074(5) -0.059(5) C29 0.073(4) 0.134(7) 0.095(5) 0.019(5) -0.021(4) -0.060(5) C30 0.058(3) 0.113(6) 0.065(3) -0.004(4) 0.000(3) -0.031(4) C31 0.088(4) 0.086(5) 0.109(5) 0.001(4) -0.037(4) 0.023(4) C32 0.070(4) 0.076(5) 0.151(7) 0.010(5) 0.003(4) 0.030(4) B1 0.050(3) 0.046(4) 0.043(3) -0.006(3) 0.011(3) -0.007(3) B2 0.055(3) 0.041(3) 0.043(3) -0.001(3) 0.006(2) -0.003(3) C7 0.073(3) 0.032(3) 0.073(3) -0.011(2) 0.027(3) -0.002(3) C12 0.090(4) 0.071(4) 0.105(5) -0.041(4) 0.037(4) -0.027(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 N2 1.894(3) . ? Co1 N1 1.917(3) . ? Co1 N3 1.931(3) . ? Co1 N4 1.952(4) . ? Co1 N6 2.083(4) . ? Co1 N5 2.093(3) . ? S1 C5 1.740(5) . ? S1 C32 1.826(7) . ? S2 C6 1.753(5) . ? S2 C31 1.762(7) . ? F1 B1 1.350(6) . ? F2 B2 1.356(6) . ? O1 N1 1.369(4) . ? O1 B1 1.485(6) . ? O3 N3 1.365(4) . ? O3 B1 1.492(6) . ? O5 N5 1.358(5) . ? O5 B1 1.483(7) . ? O2 N2 1.354(4) . ? O2 B2 1.503(7) . ? O4 N4 1.371(5) . ? O4 B2 1.485(6) . ? O6 N6 1.368(5) . ? O6 B2 1.467(6) . ? N1 C1 1.309(5) . ? N2 C2 1.314(5) . ? N3 C3 1.288(5) . ? N4 C4 1.309(5) . ? N5 C5 1.286(6) . ? N6 C6 1.295(6) . ? C1 C2 1.463(6) . ? C1 C7 1.478(7) . ? C2 C13 1.468(5) . ? C3 C4 1.467(6) . ? C3 C19 1.484(5) . ? C4 C25 1.456(5) . ? C5 C6 1.445(7) . ? C13 C14 1.3900 . ? C13 C18 1.3900 . ? C14 C15 1.3900 . ? C14 H14A 0.9300 . ? C15 C16 1.3900 . ? C15 H15A 0.9300 . ? C16 C17 1.3900 . ? C16 H16A 0.9300 . ? C17 C18 1.3900 . ? C17 H17A 0.9300 . ? C18 H18A 0.9300 . ? C19 C20 1.3900 . ? C19 C24 1.3900 . ? C20 C21 1.3900 . ? C20 H20A 0.9300 . ? C21 C22 1.3900 . ? C21 H21A 0.9300 . ? C22 C23 1.3900 . ? C22 H22A 0.9300 . ? C23 C24 1.3900 . ? C23 H23A 0.9300 . ? C24 H24A 0.9300 . ? C25 C26 1.3900 . ? C25 C30 1.3900 . ? C26 C27 1.3900 . ? C26 H26A 0.9300 . ? C27 C28 1.3900 . ? C27 H27A 0.9300 . ? C28 C29 1.3900 . ? C28 H28A 0.9300 . ? C29 C30 1.3900 . ? C29 H29A 0.9300 . ? C30 H30A 0.9300 . ? C31 C32 1.495(9) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C7 C8B 1.408(9) . ? C7 C12 1.366(8) . ? C7 C8A 1.433(8) . ? C12 C11B 1.345(14) . ? C12 C11A 1.569(17) . ? C12 H12A 0.9300 . ? C8A C9A 1.422(9) . ? C8A H8AA 0.9300 . ? C9A C10A 1.40(2) . ? C9A H9AA 0.9300 . ? C10A C11A 1.35(2) . ? C10A H10A 0.9300 . ? C11A H11A 0.9300 . ? C8B C9B 1.39(2) . ? C8B H8BA 0.9300 . ? C9B C10B 1.29(2) . ? C9B H9BA 0.9300 . ? C10B C11B 1.40(2) . ? C10B H10B 0.9300 . ? C11B H11B 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Co1 N1 79.53(15) . . ? N2 Co1 N3 148.63(16) . . ? N1 Co1 N3 89.32(15) . . ? N2 Co1 N4 89.11(15) . . ? N1 Co1 N4 135.44(16) . . ? N3 Co1 N4 78.42(14) . . ? N2 Co1 N6 84.19(15) . . ? N1 Co1 N6 137.81(15) . . ? N3 Co1 N6 121.75(15) . . ? N4 Co1 N6 82.36(15) . . ? N2 Co1 N5 123.74(15) . . ? N1 Co1 N5 83.74(15) . . ? N3 Co1 N5 83.39(14) . . ? N4 Co1 N5 135.67(16) . . ? N6 Co1 N5 73.56(15) . . ? C5 S1 C32 100.0(3) . . ? C6 S2 C31 100.5(3) . . ? N1 O1 B1 113.8(3) . . ? N3 O3 B1 114.8(3) . . ? N5 O5 B1 112.0(3) . . ? N2 O2 B2 114.5(3) . . ? N4 O4 B2 113.8(3) . . ? N6 O6 B2 111.5(3) . . ? C1 N1 O1 117.3(3) . . ? C1 N1 Co1 118.3(3) . . ? O1 N1 Co1 123.6(2) . . ? C2 N2 O2 116.8(3) . . ? C2 N2 Co1 118.3(3) . . ? O2 N2 Co1 123.7(3) . . ? C3 N3 O3 117.8(3) . . ? C3 N3 Co1 118.5(3) . . ? O3 N3 Co1 122.0(2) . . ? C4 N4 O4 118.0(3) . . ? C4 N4 Co1 117.5(3) . . ? O4 N4 Co1 122.9(2) . . ? C5 N5 O5 118.0(4) . . ? C5 N5 Co1 118.6(3) . . ? O5 N5 Co1 121.5(3) . . ? C6 N6 O6 117.0(4) . . ? C6 N6 Co1 118.5(3) . . ? O6 N6 Co1 122.0(3) . . ? N1 C1 C2 111.3(4) . . ? N1 C1 C7 125.0(4) . . ? C2 C1 C7 123.7(4) . . ? N2 C2 C1 112.1(4) . . ? N2 C2 C13 124.4(4) . . ? C1 C2 C13 123.5(4) . . ? N3 C3 C4 112.4(3) . . ? N3 C3 C19 125.0(4) . . ? C4 C3 C19 122.4(4) . . ? N4 C4 C25 125.7(4) . . ? N4 C4 C3 111.4(4) . . ? C25 C4 C3 122.6(3) . . ? N5 C5 C6 113.5(4) . . ? N5 C5 S1 120.4(4) . . ? C6 C5 S1 126.1(4) . . ? N6 C6 C5 113.5(4) . . ? N6 C6 S2 119.4(4) . . ? C5 C6 S2 127.0(4) . . ? C14 C13 C18 120.0 . . ? C14 C13 C2 119.2(3) . . ? C18 C13 C2 120.6(3) . . ? C13 C14 C15 120.0 . . ? C13 C14 H14A 120.0 . . ? C15 C14 H14A 120.0 . . ? C16 C15 C14 120.0 . . ? C16 C15 H15A 120.0 . . ? C14 C15 H15A 120.0 . . ? C15 C16 C17 120.0 . . ? C15 C16 H16A 120.0 . . ? C17 C16 H16A 120.0 . . ? C18 C17 C16 120.0 . . ? C18 C17 H17A 120.0 . . ? C16 C17 H17A 120.0 . . ? C17 C18 C13 120.0 . . ? C17 C18 H18A 120.0 . . ? C13 C18 H18A 120.0 . . ? C20 C19 C24 120.0 . . ? C20 C19 C3 118.3(2) . . ? C24 C19 C3 121.6(2) . . ? C21 C20 C19 120.0 . . ? C21 C20 H20A 120.0 . . ? C19 C20 H20A 120.0 . . ? C20 C21 C22 120.0 . . ? C20 C21 H21A 120.0 . . ? C22 C21 H21A 120.0 . . ? C23 C22 C21 120.0 . . ? C23 C22 H22A 120.0 . . ? C21 C22 H22A 120.0 . . ? C24 C23 C22 120.0 . . ? C24 C23 H23A 120.0 . . ? C22 C23 H23A 120.0 . . ? C23 C24 C19 120.0 . . ? C23 C24 H24A 120.0 . . ? C19 C24 H24A 120.0 . . ? C26 C25 C30 120.0 . . ? C26 C25 C4 118.8(3) . . ? C30 C25 C4 121.2(3) . . ? C25 C26 C27 120.0 . . ? C25 C26 H26A 120.0 . . ? C27 C26 H26A 120.0 . . ? C28 C27 C26 120.0 . . ? C28 C27 H27A 120.0 . . ? C26 C27 H27A 120.0 . . ? C27 C28 C29 120.0 . . ? C27 C28 H28A 120.0 . . ? C29 C28 H28A 120.0 . . ? C30 C29 C28 120.0 . . ? C30 C29 H29A 120.0 . . ? C28 C29 H29A 120.0 . . ? C29 C30 C25 120.0 . . ? C29 C30 H30A 120.0 . . ? C25 C30 H30A 120.0 . . ? C32 C31 S2 111.7(5) . . ? C32 C31 H31A 109.3 . . ? S2 C31 H31A 109.3 . . ? C32 C31 H31B 109.3 . . ? S2 C31 H31B 109.3 . . ? H31A C31 H31B 107.9 . . ? C31 C32 S1 114.5(5) . . ? C31 C32 H32A 108.6 . . ? S1 C32 H32A 108.6 . . ? C31 C32 H32B 108.6 . . ? S1 C32 H32B 108.6 . . ? H32A C32 H32B 107.6 . . ? F1 B1 O5 109.1(4) . . ? F1 B1 O3 107.7(4) . . ? O5 B1 O3 111.2(4) . . ? F1 B1 O1 106.7(4) . . ? O5 B1 O1 112.0(4) . . ? O3 B1 O1 109.9(4) . . ? F2 B2 O6 108.6(4) . . ? F2 B2 O4 107.6(4) . . ? O6 B2 O4 111.7(4) . . ? F2 B2 O2 107.4(4) . . ? O6 B2 O2 110.4(4) . . ? O4 B2 O2 111.0(4) . . ? C8B C7 C12 110.4(9) . . ? C8B C7 C1 128.5(9) . . ? C12 C7 C1 120.7(5) . . ? C8B C7 C8A 19.6(9) . . ? C12 C7 C8A 125.6(7) . . ? C1 C7 C8A 113.3(7) . . ? C7 C12 C11B 133.2(9) . . ? C7 C12 C11A 108.6(9) . . ? C11B C12 C11A 25.8(6) . . ? C7 C12 H12A 125.7 . . ? C11B C12 H12A 100.6 . . ? C11A C12 H12A 125.7 . . ? C9A C8A C7 123.7(11) . . ? C9A C8A H8AA 118.1 . . ? C7 C8A H8AA 118.1 . . ? C10A C9A C8A 113.8(13) . . ? C10A C9A H9AA 123.1 . . ? C8A C9A H9AA 123.1 . . ? C11A C10A C9A 123.2(15) . . ? C11A C10A H10A 118.4 . . ? C9A C10A H10A 118.4 . . ? C10A C11A C12 125.0(12) . . ? C10A C11A H11A 117.5 . . ? C12 C11A H11A 117.5 . . ? C7 C8B C9B 119.9(13) . . ? C7 C8B H8BA 120.0 . . ? C9B C8B H8BA 120.0 . . ? C10B C9B C8B 119.3(15) . . ? C10B C9B H9BA 120.4 . . ? C8B C9B H9BA 120.4 . . ? C9B C10B C11B 126.1(17) . . ? C9B C10B H10B 116.9 . . ? C11B C10B H10B 116.9 . . ? C12 C11B C10B 108.3(12) . . ? C12 C11B H11B 125.8 . . ? C10B C11B H11B 125.8 . . ? 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 169.5(4) . . . . ? B1 O1 N1 Co1 -0.3(4) . . . . ? N2 Co1 N1 C1 0.1(3) . . . . ? N3 Co1 N1 C1 150.6(3) . . . . ? N4 Co1 N1 C1 78.0(4) . . . . ? N6 Co1 N1 C1 -69.0(4) . . . . ? N5 Co1 N1 C1 -125.9(3) . . . . ? N2 Co1 N1 O1 169.8(3) . . . . ? N3 Co1 N1 O1 -39.7(3) . . . . ? N4 Co1 N1 O1 -112.4(3) . . . . ? N6 Co1 N1 O1 100.7(3) . . . . ? N5 Co1 N1 O1 43.7(3) . . . . ? B2 O2 N2 C2 175.9(4) . . . . ? B2 O2 N2 Co1 8.3(5) . . . . ? N1 Co1 N2 C2 4.2(3) . . . . ? N3 Co1 N2 C2 -66.8(5) . . . . ? N4 Co1 N2 C2 -132.5(4) . . . . ? N6 Co1 N2 C2 145.1(4) . . . . ? N5 Co1 N2 C2 79.3(4) . . . . ? N1 Co1 N2 O2 171.6(3) . . . . ? N3 Co1 N2 O2 100.7(4) . . . . ? N4 Co1 N2 O2 34.9(3) . . . . ? N6 Co1 N2 O2 -47.5(3) . . . . ? N5 Co1 N2 O2 -113.3(3) . . . . ? B1 O3 N3 C3 176.2(4) . . . . ? B1 O3 N3 Co1 11.0(5) . . . . ? N2 Co1 N3 C3 -63.3(5) . . . . ? N1 Co1 N3 C3 -131.7(3) . . . . ? N4 Co1 N3 C3 5.2(3) . . . . ? N6 Co1 N3 C3 78.5(4) . . . . ? N5 Co1 N3 C3 144.5(4) . . . . ? N2 Co1 N3 O3 101.8(4) . . . . ? N1 Co1 N3 O3 33.4(3) . . . . ? N4 Co1 N3 O3 170.3(3) . . . . ? N6 Co1 N3 O3 -116.4(3) . . . . ? N5 Co1 N3 O3 -50.4(3) . . . . ? B2 O4 N4 C4 165.3(4) . . . . ? B2 O4 N4 Co1 0.2(5) . . . . ? N2 Co1 N4 C4 154.9(3) . . . . ? N1 Co1 N4 C4 80.8(4) . . . . ? N3 Co1 N4 C4 3.8(3) . . . . ? N6 Co1 N4 C4 -120.9(3) . . . . ? N5 Co1 N4 C4 -64.0(4) . . . . ? N2 Co1 N4 O4 -40.0(3) . . . . ? N1 Co1 N4 O4 -114.0(3) . . . . ? N3 Co1 N4 O4 169.0(3) . . . . ? N6 Co1 N4 O4 44.3(3) . . . . ? N5 Co1 N4 O4 101.2(3) . . . . ? B1 O5 N5 C5 168.9(4) . . . . ? B1 O5 N5 Co1 4.6(5) . . . . ? N2 Co1 N5 C5 75.7(4) . . . . ? N1 Co1 N5 C5 148.6(3) . . . . ? N3 Co1 N5 C5 -121.3(3) . . . . ? N4 Co1 N5 C5 -55.4(4) . . . . ? N6 Co1 N5 C5 4.6(3) . . . . ? N2 Co1 N5 O5 -120.2(3) . . . . ? N1 Co1 N5 O5 -47.2(3) . . . . ? N3 Co1 N5 O5 42.8(3) . . . . ? N4 Co1 N5 O5 108.8(3) . . . . ? N6 Co1 N5 O5 168.7(3) . . . . ? B2 O6 N6 C6 169.2(4) . . . . ? B2 O6 N6 Co1 7.6(4) . . . . ? N2 Co1 N6 C6 -121.6(4) . . . . ? N1 Co1 N6 C6 -54.2(4) . . . . ? N3 Co1 N6 C6 77.3(4) . . . . ? N4 Co1 N6 C6 148.6(4) . . . . ? N5 Co1 N6 C6 6.2(3) . . . . ? N2 Co1 N6 O6 39.8(3) . . . . ? N1 Co1 N6 O6 107.2(3) . . . . ? N3 Co1 N6 O6 -121.4(3) . . . . ? N4 Co1 N6 O6 -50.1(3) . . . . ? N5 Co1 N6 O6 167.5(3) . . . . ? O1 N1 C1 C2 -174.0(3) . . . . ? Co1 N1 C1 C2 -3.7(5) . . . . ? O1 N1 C1 C7 5.8(6) . . . . ? Co1 N1 C1 C7 176.1(4) . . . . ? O2 N2 C2 C1 -175.4(3) . . . . ? Co1 N2 C2 C1 -7.1(5) . . . . ? O2 N2 C2 C13 6.2(6) . . . . ? Co1 N2 C2 C13 174.5(3) . . . . ? N1 C1 C2 N2 6.8(5) . . . . ? C7 C1 C2 N2 -173.1(5) . . . . ? N1 C1 C2 C13 -174.8(4) . . . . ? C7 C1 C2 C13 5.3(7) . . . . ? O3 N3 C3 C4 -177.7(4) . . . . ? Co1 N3 C3 C4 -12.0(5) . . . . ? O3 N3 C3 C19 -2.9(6) . . . . ? Co1 N3 C3 C19 162.8(3) . . . . ? O4 N4 C4 C25 -1.1(6) . . . . ? Co1 N4 C4 C25 164.8(3) . . . . ? O4 N4 C4 C3 -176.6(4) . . . . ? Co1 N4 C4 C3 -10.7(5) . . . . ? N3 C3 C4 N4 14.3(5) . . . . ? C19 C3 C4 N4 -160.6(4) . . . . ? N3 C3 C4 C25 -161.3(4) . . . . ? C19 C3 C4 C25 23.7(6) . . . . ? O5 N5 C5 C6 -177.9(3) . . . . ? Co1 N5 C5 C6 -13.2(5) . . . . ? O5 N5 C5 S1 1.6(6) . . . . ? Co1 N5 C5 S1 166.3(2) . . . . ? C32 S1 C5 N5 176.7(4) . . . . ? C32 S1 C5 C6 -3.9(5) . . . . ? O6 N6 C6 C5 -176.9(4) . . . . ? Co1 N6 C6 C5 -14.6(5) . . . . ? O6 N6 C6 S2 0.3(6) . . . . ? Co1 N6 C6 S2 162.5(2) . . . . ? N5 C5 C6 N6 17.9(6) . . . . ? S1 C5 C6 N6 -161.6(4) . . . . ? N5 C5 C6 S2 -159.0(4) . . . . ? S1 C5 C6 S2 21.5(6) . . . . ? C31 S2 C6 N6 -171.9(4) . . . . ? C31 S2 C6 C5 4.8(5) . . . . ? N2 C2 C13 C14 -131.8(4) . . . . ? C1 C2 C13 C14 50.0(5) . . . . ? N2 C2 C13 C18 52.8(5) . . . . ? C1 C2 C13 C18 -125.4(4) . . . . ? C18 C13 C14 C15 0.0 . . . . ? C2 C13 C14 C15 -175.5(3) . . . . ? C13 C14 C15 C16 0.0 . . . . ? C14 C15 C16 C17 0.0 . . . . ? C15 C16 C17 C18 0.0 . . . . ? C16 C17 C18 C13 0.0 . . . . ? C14 C13 C18 C17 0.0 . . . . ? C2 C13 C18 C17 175.4(4) . . . . ? N3 C3 C19 C20 -125.7(4) . . . . ? C4 C3 C19 C20 48.6(5) . . . . ? N3 C3 C19 C24 51.5(5) . . . . ? C4 C3 C19 C24 -134.2(4) . . . . ? C24 C19 C20 C21 0.0 . . . . ? C3 C19 C20 C21 177.3(3) . . . . ? C19 C20 C21 C22 0.0 . . . . ? C20 C21 C22 C23 0.0 . . . . ? C21 C22 C23 C24 0.0 . . . . ? C22 C23 C24 C19 0.0 . . . . ? C20 C19 C24 C23 0.0 . . . . ? C3 C19 C24 C23 -177.2(4) . . . . ? N4 C4 C25 C26 -129.7(4) . . . . ? C3 C4 C25 C26 45.3(5) . . . . ? N4 C4 C25 C30 49.7(5) . . . . ? C3 C4 C25 C30 -135.3(4) . . . . ? C30 C25 C26 C27 0.0 . . . . ? C4 C25 C26 C27 179.5(4) . . . . ? C25 C26 C27 C28 0.0 . . . . ? C26 C27 C28 C29 0.0 . . . . ? C27 C28 C29 C30 0.0 . . . . ? C28 C29 C30 C25 0.0 . . . . ? C26 C25 C30 C29 0.0 . . . . ? C4 C25 C30 C29 -179.4(4) . . . . ? C6 S2 C31 C32 -51.8(6) . . . . ? S2 C31 C32 S1 77.6(6) . . . . ? C5 S1 C32 C31 -44.3(6) . . . . ? N5 O5 B1 F1 177.0(3) . . . . ? N5 O5 B1 O3 -64.4(4) . . . . ? N5 O5 B1 O1 59.0(5) . . . . ? N3 O3 B1 F1 178.1(4) . . . . ? N3 O3 B1 O5 58.7(5) . . . . ? N3 O3 B1 O1 -66.0(5) . . . . ? N1 O1 B1 F1 176.0(3) . . . . ? N1 O1 B1 O5 -64.7(5) . . . . ? N1 O1 B1 O3 59.5(5) . . . . ? N6 O6 B2 F2 177.0(3) . . . . ? N6 O6 B2 O4 58.5(5) . . . . ? N6 O6 B2 O2 -65.6(4) . . . . ? N4 O4 B2 F2 175.1(4) . . . . ? N4 O4 B2 O6 -65.8(5) . . . . ? N4 O4 B2 O2 57.9(5) . . . . ? N2 O2 B2 F2 178.7(3) . . . . ? N2 O2 B2 O6 60.6(5) . . . . ? N2 O2 B2 O4 -63.9(5) . . . . ? N1 C1 C7 C8B 43.6(12) . . . . ? C2 C1 C7 C8B -136.6(10) . . . . ? N1 C1 C7 C12 -128.5(5) . . . . ? C2 C1 C7 C12 51.3(7) . . . . ? N1 C1 C7 C8A 58.1(8) . . . . ? C2 C1 C7 C8A -122.0(7) . . . . ? C8B C7 C12 C11B 4.1(13) . . . . ? C1 C7 C12 C11B 177.5(9) . . . . ? C8A C7 C12 C11B -10.0(14) . . . . ? C8B C7 C12 C11A 13.1(10) . . . . ? C1 C7 C12 C11A -173.5(6) . . . . ? C8A C7 C12 C11A -1.0(11) . . . . ? C8B C7 C8A C9A -41(3) . . . . ? C12 C7 C8A C9A 1.6(16) . . . . ? C1 C7 C8A C9A 174.6(10) . . . . ? C7 C8A C9A C10A -1.9(18) . . . . ? C8A C9A C10A C11A 1.9(19) . . . . ? C9A C10A C11A C12 -2(2) . . . . ? C7 C12 C11A C10A 1.0(14) . . . . ? C11B C12 C11A C10A 166(3) . . . . ? C12 C7 C8B C9B -16.5(17) . . . . ? C1 C7 C8B C9B 170.8(10) . . . . ? C8A C7 C8B C9B 127(4) . . . . ? C7 C8B C9B C10B 17(2) . . . . ? C8B C9B C10B C11B -2(2) . . . . ? C7 C12 C11B C10B 8.0(14) . . . . ? C11A C12 C11B C10B -12.0(15) . . . . ? C9B C10B C11B C12 -8.9(18) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.450 _refine_diff_density_min -0.400 _refine_diff_density_rms 0.153 _publ_section_references ; Bruker (2005). APEX2 softwarwe package, Bruker AXS Inc., 5465, East Cheryl Parkway, Madison, WI 5317. Sheldrick G.M. (2008). G.M. Sheldrick, Acta Cryst. A64 (2008) 112. ;