# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Shinya Hayami' _publ_contact_author_email HAYAMI@HIROSHIMA-U.AC.JP _publ_section_title ; Dynamic Structural Conversion in a Spin-Crossover Cobalt(II) Compound with Long Alkyl Chains ; loop_ _publ_author_name 'Shinya Hayami' 'Motoko Akita' 'Katsuya Inoue' 'Yoshihiro Kojima' 'Kazuhisa Murata' 'Daisuke Urakami' # Attachment 'HS_190K.cif' data_kazu33 _database_code_depnum_ccdc_archive 'CCDC 698977' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C59 H82 B2 Co F8 N6 O3' _chemical_formula_weight 1155.86 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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.099(9) _cell_length_b 17.065(17) _cell_length_c 20.96(2) _cell_angle_alpha 69.400(16) _cell_angle_beta 77.362(16) _cell_angle_gamma 79.535(16) _cell_volume 2954(5) _cell_formula_units_Z 2 _cell_measurement_temperature 190(2) _cell_measurement_reflns_used 993 _cell_measurement_theta_min 4.618 _cell_measurement_theta_max 46.696 _exptl_crystal_description plate _exptl_crystal_colour Brown _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.300 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1222 _exptl_absorpt_coefficient_mu 0.364 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.489295 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details 'SADABS (Sheldrich, G. M. (1996))' _exptl_special_details ; ? ; _diffrn_ambient_temperature 190(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14538 _diffrn_reflns_av_R_equivalents 0.0489 _diffrn_reflns_av_sigmaI/netI 0.1297 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.05 _diffrn_reflns_theta_max 28.15 _reflns_number_total 11974 _reflns_number_gt 5642 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.1044P)^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 11974 _refine_ls_number_parameters 716 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1542 _refine_ls_R_factor_gt 0.0728 _refine_ls_wR_factor_ref 0.2010 _refine_ls_wR_factor_gt 0.1680 _refine_ls_goodness_of_fit_ref 0.907 _refine_ls_restrained_S_all 0.907 _refine_ls_shift/su_max 0.043 _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 N1 N 0.4269(4) 0.0512(2) 0.77430(16) 0.0315(8) Uani 1 1 d . . . C1 C 0.3172(5) 0.0895(3) 0.7364(2) 0.0375(11) Uani 1 1 d . . . H1 H 0.3433 0.1062 0.6875 0.045 Uiso 1 1 calc R . . C2 C 0.1664(5) 0.1058(3) 0.7655(2) 0.0408(11) Uani 1 1 d . . . H2 H 0.0924 0.1347 0.7370 0.049 Uiso 1 1 calc R . . C3 C 0.1269(5) 0.0791(3) 0.8364(2) 0.0407(11) Uani 1 1 d . . . H3 H 0.0251 0.0892 0.8576 0.049 Uiso 1 1 calc R . . C4 C 0.2390(5) 0.0370(3) 0.8765(2) 0.0357(11) Uani 1 1 d . . . H4 H 0.2139 0.0176 0.9255 0.043 Uiso 1 1 calc R . . C5 C 0.3854(5) 0.0240(3) 0.8446(2) 0.0301(10) Uani 1 1 d . . . C6 C 0.5137(5) -0.0218(3) 0.8815(2) 0.0298(10) Uani 1 1 d . . . C7 C 0.4966(5) -0.0624(3) 0.9516(2) 0.0343(10) Uani 1 1 d . . . H5 H 0.4011 -0.0582 0.9804 0.041 Uiso 1 1 calc R . . C8 C 0.6250(5) -0.1106(3) 0.9797(2) 0.0343(10) Uani 1 1 d . . . C9 C 0.7650(5) -0.1122(3) 0.9365(2) 0.0357(11) Uani 1 1 d . . . H6 H 0.8534 -0.1424 0.9547 0.043 Uiso 1 1 calc R . . C10 C 0.7722(4) -0.0687(3) 0.8668(2) 0.0317(10) Uani 1 1 d . . . N2 N 0.6477(4) -0.0252(2) 0.84030(17) 0.0332(9) Uani 1 1 d . . . Co1 Co 0.66416(7) 0.03039(4) 0.73622(3) 0.03322(19) Uani 1 1 d . . . N3 N 0.8915(4) -0.0305(2) 0.74866(17) 0.0341(9) Uani 1 1 d . . . C11 C 0.9109(4) -0.0688(3) 0.8150(2) 0.0291(9) Uani 1 1 d . . . C12 C 1.0513(5) -0.1090(3) 0.8323(2) 0.0352(11) Uani 1 1 d . . . H7 H 1.0624 -0.1368 0.8792 0.042 Uiso 1 1 calc R . . C13 C 1.1746(5) -0.1079(3) 0.7797(2) 0.0439(12) Uani 1 1 d . . . H8 H 1.2713 -0.1348 0.7904 0.053 Uiso 1 1 calc R . . C14 C 1.1560(5) -0.0678(3) 0.7122(2) 0.0446(12) Uani 1 1 d . . . H9 H 1.2390 -0.0662 0.6754 0.053 Uiso 1 1 calc R . . C15 C 1.0129(5) -0.0299(3) 0.6990(2) 0.0381(11) Uani 1 1 d . . . H10 H 1.0000 -0.0018 0.6523 0.046 Uiso 1 1 calc R . . N4 N 0.7285(4) 0.1501(2) 0.72561(17) 0.0363(9) Uani 1 1 d . . . C16 C 0.7402(5) 0.1786(3) 0.7761(2) 0.0411(12) Uani 1 1 d . . . H11 H 0.7068 0.1461 0.8226 0.049 Uiso 1 1 calc R . . C17 C 0.7979(5) 0.2523(3) 0.7637(2) 0.0457(12) Uani 1 1 d . . . H12 H 0.8054 0.2699 0.8010 0.055 Uiso 1 1 calc R . . C18 C 0.8448(6) 0.3004(3) 0.6968(3) 0.0523(13) Uani 1 1 d . . . H13 H 0.8840 0.3521 0.6868 0.063 Uiso 1 1 calc R . . C19 C 0.8338(6) 0.2722(3) 0.6443(2) 0.0455(12) Uani 1 1 d . . . H14 H 0.8653 0.3046 0.5975 0.055 Uiso 1 1 calc R . . C20 C 0.7772(5) 0.1969(3) 0.6594(2) 0.0350(10) Uani 1 1 d . . . C21 C 0.7659(5) 0.1598(3) 0.6067(2) 0.0335(10) Uani 1 1 d . . . C22 C 0.8182(5) 0.1942(3) 0.5366(2) 0.0417(12) Uani 1 1 d . . . H15 H 0.8593 0.2465 0.5184 0.050 Uiso 1 1 calc R . . C23 C 0.8087(5) 0.1498(3) 0.4936(2) 0.0408(12) Uani 1 1 d . . . C24 C 0.7458(5) 0.0752(3) 0.5206(2) 0.0408(11) Uani 1 1 d . . . H16 H 0.7373 0.0451 0.4914 0.049 Uiso 1 1 calc R . . C25 C 0.6953(5) 0.0447(3) 0.5908(2) 0.0360(11) Uani 1 1 d . . . N5 N 0.7047(4) 0.0865(2) 0.63267(17) 0.0351(9) Uani 1 1 d . . . C26 C 0.6362(5) -0.0374(3) 0.6281(2) 0.0376(11) Uani 1 1 d . . . C27 C 0.6032(6) -0.0887(3) 0.5957(3) 0.0487(13) Uani 1 1 d . . . H17 H 0.6142 -0.0709 0.5468 0.058 Uiso 1 1 calc R . . C28 C 0.5544(6) -0.1656(4) 0.6350(3) 0.0545(14) Uani 1 1 d . . . H18 H 0.5298 -0.2010 0.6136 0.065 Uiso 1 1 calc R . . C29 C 0.5415(5) -0.1906(3) 0.7057(3) 0.0495(13) Uani 1 1 d . . . H19 H 0.5104 -0.2441 0.7340 0.059 Uiso 1 1 calc R . . C30 C 0.5747(5) -0.1363(3) 0.7347(2) 0.0428(12) Uani 1 1 d . . . H20 H 0.5644 -0.1532 0.7836 0.051 Uiso 1 1 calc R . . N6 N 0.6208(4) -0.0609(2) 0.69733(17) 0.0343(9) Uani 1 1 d . . . O1 O 0.6012(3) -0.1545(2) 1.04747(14) 0.0400(8) Uani 1 1 d . . . C31 C 0.7077(5) -0.2295(3) 1.0683(2) 0.0432(12) Uani 1 1 d . . . H21 H 0.8048 -0.2137 1.0712 0.052 Uiso 1 1 calc R . . H22 H 0.7279 -0.2592 1.0337 0.052 Uiso 1 1 calc R . . C32 C 0.6400(5) -0.2865(3) 1.1379(2) 0.0420(12) Uani 1 1 d . . . H23 H 0.6893 -0.3448 1.1440 0.050 Uiso 1 1 calc R . . H24 H 0.5308 -0.2864 1.1385 0.050 Uiso 1 1 calc R . . C33 C 0.6565(5) -0.2616(3) 1.1982(2) 0.0423(12) Uani 1 1 d . . . H25 H 0.5944 -0.2070 1.1961 0.051 Uiso 1 1 calc R . . H26 H 0.7637 -0.2537 1.1941 0.051 Uiso 1 1 calc R . . C34 C 0.6080(5) -0.3266(3) 1.2677(2) 0.0440(12) Uani 1 1 d . . . H27 H 0.5014 -0.3352 1.2714 0.053 Uiso 1 1 calc R . . H28 H 0.6714 -0.3809 1.2701 0.053 Uiso 1 1 calc R . . C35 C 0.6217(6) -0.3012(3) 1.3282(2) 0.0441(12) Uani 1 1 d . . . H29 H 0.5589 -0.2467 1.3255 0.053 Uiso 1 1 calc R . . H30 H 0.7284 -0.2928 1.3245 0.053 Uiso 1 1 calc R . . C36 C 0.5727(6) -0.3653(3) 1.3977(2) 0.0468(12) Uani 1 1 d . . . H31 H 0.6401 -0.4187 1.4018 0.056 Uiso 1 1 calc R . . H32 H 0.4684 -0.3766 1.4002 0.056 Uiso 1 1 calc R . . C37 C 0.5767(6) -0.3365(3) 1.4585(2) 0.0487(13) Uani 1 1 d . . . H33 H 0.6811 -0.3254 1.4562 0.058 Uiso 1 1 calc R . . H34 H 0.5095 -0.2830 1.4544 0.058 Uiso 1 1 calc R . . C38 C 0.5273(6) -0.4004(3) 1.5277(2) 0.0532(14) Uani 1 1 d . . . H35 H 0.5981 -0.4528 1.5328 0.064 Uiso 1 1 calc R . . H36 H 0.4254 -0.4140 1.5288 0.064 Uiso 1 1 calc R . . C39 C 0.5218(6) -0.3707(3) 1.5885(2) 0.0484(13) Uani 1 1 d . . . H37 H 0.4433 -0.3218 1.5861 0.058 Uiso 1 1 calc R . . H38 H 0.6206 -0.3515 1.5848 0.058 Uiso 1 1 calc R . . C40 C 0.4874(6) -0.4382(3) 1.6581(2) 0.0482(13) Uani 1 1 d . . . H39 H 0.3840 -0.4530 1.6637 0.058 Uiso 1 1 calc R . . H40 H 0.5593 -0.4894 1.6584 0.058 Uiso 1 1 calc R . . C41 C 0.4973(6) -0.4132(3) 1.7193(2) 0.0461(12) Uani 1 1 d . . . H41 H 0.4224 -0.3636 1.7205 0.055 Uiso 1 1 calc R . . H42 H 0.5994 -0.3965 1.7132 0.055 Uiso 1 1 calc R . . C42 C 0.4684(6) -0.4830(3) 1.7877(2) 0.0477(13) Uani 1 1 d . . . H43 H 0.5372 -0.5342 1.7849 0.057 Uiso 1 1 calc R . . H44 H 0.3631 -0.4962 1.7955 0.057 Uiso 1 1 calc R . . C43 C 0.4914(6) -0.4618(3) 1.8491(2) 0.0501(13) Uani 1 1 d . . . H45 H 0.5966 -0.4484 1.8414 0.060 Uiso 1 1 calc R . . H46 H 0.4220 -0.4109 1.8524 0.060 Uiso 1 1 calc R . . C44 C 0.4627(6) -0.5327(4) 1.9165(3) 0.0629(16) Uani 1 1 d . . . H47 H 0.3557 -0.5421 1.9269 0.094 Uiso 1 1 calc R . . H48 H 0.4872 -0.5177 1.9537 0.094 Uiso 1 1 calc R . . H49 H 0.5265 -0.5842 1.9126 0.094 Uiso 1 1 calc R . . O2 O 0.8613(4) 0.1754(2) 0.42478(15) 0.0482(9) Uani 1 1 d . . . C45 C 0.9556(6) 0.2428(3) 0.3984(2) 0.0488(13) Uani 1 1 d . . . H50 H 1.0338 0.2319 0.4276 0.059 Uiso 1 1 calc R . . H51 H 0.8935 0.2968 0.3986 0.059 Uiso 1 1 calc R . . C46 C 1.0304(6) 0.2477(3) 0.3248(2) 0.0477(13) Uani 1 1 d . . . H52 H 1.0707 0.1900 0.3241 0.057 Uiso 1 1 calc R . . H53 H 1.1174 0.2809 0.3112 0.057 Uiso 1 1 calc R . . C47 C 0.9252(5) 0.2871(3) 0.2716(2) 0.0439(12) Uani 1 1 d . . . H54 H 0.8764 0.3425 0.2751 0.053 Uiso 1 1 calc R . . H55 H 0.8444 0.2506 0.2816 0.053 Uiso 1 1 calc R . . C48 C 1.0113(5) 0.2987(3) 0.1981(2) 0.0453(12) Uani 1 1 d . . . H56 H 1.0945 0.3333 0.1892 0.054 Uiso 1 1 calc R . . H57 H 1.0575 0.2429 0.1946 0.054 Uiso 1 1 calc R . . C49 C 0.9126(5) 0.3404(3) 0.1430(2) 0.0463(12) Uani 1 1 d . . . H58 H 0.8670 0.3964 0.1463 0.056 Uiso 1 1 calc R . . H59 H 0.8288 0.3060 0.1522 0.056 Uiso 1 1 calc R . . C50 C 0.9984(5) 0.3514(3) 0.0695(2) 0.0435(12) Uani 1 1 d . . . H60 H 1.0840 0.3842 0.0610 0.052 Uiso 1 1 calc R . . H61 H 1.0416 0.2951 0.0661 0.052 Uiso 1 1 calc R . . C51 C 0.9017(5) 0.3954(3) 0.0133(2) 0.0468(12) Uani 1 1 d . . . H62 H 0.8603 0.4523 0.0156 0.056 Uiso 1 1 calc R . . H63 H 0.8151 0.3632 0.0218 0.056 Uiso 1 1 calc R . . C52 C 0.9920(5) 0.4031(3) -0.0586(2) 0.0443(12) Uani 1 1 d . . . H64 H 1.0792 0.4345 -0.0662 0.053 Uiso 1 1 calc R . . H65 H 1.0331 0.3459 -0.0603 0.053 Uiso 1 1 calc R . . C53 C 0.9028(5) 0.4469(3) -0.1172(2) 0.0473(13) Uani 1 1 d . . . H66 H 0.8621 0.5044 -0.1163 0.057 Uiso 1 1 calc R . . H67 H 0.8158 0.4156 -0.1103 0.057 Uiso 1 1 calc R . . C54 C 1.0001(5) 0.4522(3) -0.1872(2) 0.0466(13) Uani 1 1 d . . . H68 H 1.0411 0.3944 -0.1875 0.056 Uiso 1 1 calc R . . H69 H 1.0871 0.4831 -0.1935 0.056 Uiso 1 1 calc R . . C55 C 0.9155(5) 0.4958(3) -0.2484(2) 0.0450(12) Uani 1 1 d . . . H70 H 0.8320 0.4632 -0.2438 0.054 Uiso 1 1 calc R . . H71 H 0.8700 0.5526 -0.2471 0.054 Uiso 1 1 calc R . . C56 C 1.0188(6) 0.5041(3) -0.3180(2) 0.0476(12) Uani 1 1 d . . . H72 H 1.1035 0.5356 -0.3221 0.057 Uiso 1 1 calc R . . H73 H 1.0628 0.4471 -0.3195 0.057 Uiso 1 1 calc R . . C57 C 0.9372(6) 0.5488(4) -0.3793(2) 0.0533(14) Uani 1 1 d . . . H74 H 0.8893 0.6048 -0.3768 0.064 Uiso 1 1 calc R . . H75 H 0.8557 0.5158 -0.3766 0.064 Uiso 1 1 calc R . . C58 C 1.0434(7) 0.5600(4) -0.4482(3) 0.0685(17) Uani 1 1 d . . . H76 H 1.1133 0.6007 -0.4547 0.103 Uiso 1 1 calc R . . H77 H 0.9839 0.5808 -0.4858 0.103 Uiso 1 1 calc R . . H78 H 1.1014 0.5057 -0.4484 0.103 Uiso 1 1 calc R . . C59 C 0.5410(8) -0.2860(4) 0.9159(3) 0.085(2) Uani 1 1 d . . . H79 H 0.6274 -0.2822 0.8781 0.127 Uiso 1 1 calc R . . H80 H 0.5104 -0.3430 0.9331 0.127 Uiso 1 1 calc R . . H81 H 0.5701 -0.2737 0.9534 0.127 Uiso 1 1 calc R . . O3 O 0.4205(5) -0.2279(3) 0.89179(19) 0.0868(14) Uani 1 1 d . . . H82 H 0.3502 -0.2270 0.9251 0.130 Uiso 1 1 calc R . . B1 B 0.8341(7) 0.1885(5) 0.9531(3) 0.0534(16) Uani 1 1 d . . . F1 F 0.8107(4) 0.1188(2) 0.94198(19) 0.0846(11) Uani 1 1 d . . . F2 F 0.8775(7) 0.1729(4) 1.0137(2) 0.148(2) Uani 1 1 d . . . F3 F 0.6984(5) 0.2397(3) 0.9547(3) 0.1216(16) Uani 1 1 d . . . F4 F 0.9359(4) 0.2338(3) 0.90046(17) 0.0848(11) Uani 1 1 d . . . B2 B 1.2163(7) 0.1445(4) 0.5542(3) 0.0501(16) Uani 1 1 d . . . F5 F 1.1494(4) 0.0830(2) 0.54467(16) 0.0737(10) Uani 1 1 d . . . F6 F 1.3638(4) 0.1144(3) 0.56393(17) 0.0915(13) Uani 1 1 d . . . F7 F 1.1341(4) 0.1645(2) 0.61009(15) 0.0709(10) Uani 1 1 d . . . F8 F 1.2176(4) 0.2139(2) 0.49521(15) 0.0769(10) 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 N1 0.038(2) 0.035(2) 0.0249(18) -0.0114(16) -0.0087(15) -0.0058(16) C1 0.044(3) 0.043(3) 0.030(2) -0.014(2) -0.012(2) -0.005(2) C2 0.039(3) 0.049(3) 0.042(3) -0.022(2) -0.015(2) 0.001(2) C3 0.028(2) 0.055(3) 0.042(3) -0.022(2) -0.0012(19) -0.003(2) C4 0.039(3) 0.040(3) 0.029(2) -0.013(2) -0.0051(19) -0.005(2) C5 0.033(2) 0.030(2) 0.028(2) -0.0103(19) -0.0062(17) -0.0033(19) C6 0.029(2) 0.034(3) 0.028(2) -0.0099(19) -0.0085(17) -0.0031(19) C7 0.030(2) 0.041(3) 0.034(2) -0.018(2) -0.0033(18) -0.002(2) C8 0.036(3) 0.042(3) 0.027(2) -0.011(2) -0.0106(18) -0.003(2) C9 0.031(2) 0.048(3) 0.028(2) -0.011(2) -0.0064(18) -0.005(2) C10 0.026(2) 0.038(3) 0.034(2) -0.014(2) -0.0069(18) -0.0050(19) N2 0.026(2) 0.043(2) 0.0313(19) -0.0106(17) -0.0083(15) -0.0052(16) Co1 0.0306(3) 0.0454(4) 0.0241(3) -0.0121(3) -0.0032(2) -0.0054(3) N3 0.031(2) 0.041(2) 0.0302(19) -0.0135(17) -0.0014(15) -0.0046(17) C11 0.026(2) 0.037(3) 0.030(2) -0.0172(19) -0.0046(17) -0.0058(19) C12 0.026(2) 0.042(3) 0.037(2) -0.012(2) -0.0050(18) -0.002(2) C13 0.028(3) 0.057(3) 0.046(3) -0.019(3) -0.003(2) -0.003(2) C14 0.028(3) 0.064(3) 0.040(3) -0.021(2) 0.006(2) -0.006(2) C15 0.032(3) 0.049(3) 0.030(2) -0.013(2) 0.0012(19) -0.004(2) N4 0.036(2) 0.048(2) 0.0283(19) -0.0125(18) -0.0106(15) -0.0072(18) C16 0.041(3) 0.056(3) 0.030(2) -0.019(2) -0.0086(19) -0.001(2) C17 0.053(3) 0.053(3) 0.043(3) -0.027(3) -0.012(2) -0.006(3) C18 0.063(4) 0.047(3) 0.055(3) -0.023(3) -0.010(3) -0.012(3) C19 0.057(3) 0.048(3) 0.036(3) -0.018(2) -0.004(2) -0.013(3) C20 0.031(2) 0.045(3) 0.029(2) -0.014(2) -0.0038(18) 0.000(2) C21 0.033(2) 0.041(3) 0.031(2) -0.013(2) -0.0088(18) -0.007(2) C22 0.045(3) 0.046(3) 0.032(2) -0.007(2) -0.006(2) -0.013(2) C23 0.045(3) 0.053(3) 0.027(2) -0.011(2) -0.010(2) -0.009(2) C24 0.049(3) 0.054(3) 0.027(2) -0.016(2) -0.012(2) -0.015(2) C25 0.032(2) 0.051(3) 0.031(2) -0.018(2) -0.0046(18) -0.008(2) N5 0.034(2) 0.044(2) 0.0294(19) -0.0136(18) -0.0057(15) -0.0073(18) C26 0.033(3) 0.043(3) 0.036(2) -0.014(2) -0.0006(19) -0.007(2) C27 0.049(3) 0.062(4) 0.043(3) -0.029(3) 0.002(2) -0.018(3) C28 0.054(3) 0.062(4) 0.060(3) -0.036(3) 0.001(3) -0.019(3) C29 0.043(3) 0.043(3) 0.062(3) -0.025(3) 0.009(2) -0.010(2) C30 0.035(3) 0.045(3) 0.044(3) -0.017(2) 0.006(2) -0.003(2) N6 0.028(2) 0.042(2) 0.034(2) -0.0169(18) 0.0003(15) -0.0018(17) O1 0.0381(18) 0.052(2) 0.0244(15) -0.0085(14) -0.0051(12) 0.0009(15) C31 0.044(3) 0.047(3) 0.033(2) -0.010(2) -0.007(2) 0.003(2) C32 0.043(3) 0.049(3) 0.032(2) -0.007(2) -0.010(2) -0.010(2) C33 0.046(3) 0.044(3) 0.033(2) -0.007(2) -0.008(2) -0.007(2) C34 0.051(3) 0.052(3) 0.030(2) -0.010(2) -0.011(2) -0.008(2) C35 0.048(3) 0.050(3) 0.036(3) -0.013(2) -0.009(2) -0.008(2) C36 0.058(3) 0.052(3) 0.034(3) -0.012(2) -0.013(2) -0.011(3) C37 0.059(3) 0.054(3) 0.035(3) -0.013(2) -0.008(2) -0.013(3) C38 0.067(4) 0.063(4) 0.034(3) -0.015(3) -0.010(2) -0.018(3) C39 0.056(3) 0.054(3) 0.037(3) -0.014(2) -0.011(2) -0.009(3) C40 0.053(3) 0.060(3) 0.037(3) -0.017(2) -0.007(2) -0.019(3) C41 0.048(3) 0.058(3) 0.035(3) -0.015(2) -0.007(2) -0.013(3) C42 0.046(3) 0.062(4) 0.041(3) -0.021(3) -0.007(2) -0.012(3) C43 0.049(3) 0.071(4) 0.040(3) -0.028(3) -0.012(2) -0.005(3) C44 0.060(4) 0.092(5) 0.041(3) -0.024(3) -0.011(2) -0.012(3) O2 0.059(2) 0.063(2) 0.0267(16) -0.0137(16) -0.0018(14) -0.0250(18) C45 0.056(3) 0.064(4) 0.026(2) -0.011(2) -0.004(2) -0.019(3) C46 0.053(3) 0.059(3) 0.028(2) -0.008(2) -0.005(2) -0.014(3) C47 0.048(3) 0.051(3) 0.032(2) -0.013(2) -0.004(2) -0.008(2) C48 0.046(3) 0.056(3) 0.033(3) -0.016(2) -0.005(2) -0.005(2) C49 0.050(3) 0.054(3) 0.032(2) -0.014(2) -0.003(2) -0.002(2) C50 0.045(3) 0.055(3) 0.032(2) -0.017(2) -0.005(2) -0.005(2) C51 0.048(3) 0.059(3) 0.033(2) -0.013(2) -0.009(2) -0.002(2) C52 0.044(3) 0.051(3) 0.035(2) -0.011(2) -0.007(2) -0.004(2) C53 0.044(3) 0.064(4) 0.036(3) -0.018(2) -0.008(2) -0.007(3) C54 0.042(3) 0.062(3) 0.036(3) -0.014(2) -0.011(2) -0.006(2) C55 0.042(3) 0.060(3) 0.035(3) -0.014(2) -0.011(2) -0.009(2) C56 0.050(3) 0.058(3) 0.039(3) -0.020(2) -0.006(2) -0.010(2) C57 0.065(4) 0.063(4) 0.036(3) -0.012(3) -0.015(2) -0.017(3) C58 0.083(4) 0.088(5) 0.037(3) -0.016(3) -0.009(3) -0.028(4) C59 0.099(5) 0.089(5) 0.064(4) -0.012(4) -0.026(4) -0.014(4) O3 0.088(3) 0.112(4) 0.042(2) -0.011(2) -0.003(2) -0.005(3) B1 0.043(4) 0.084(5) 0.042(3) -0.034(3) 0.000(3) -0.012(3) F1 0.071(2) 0.093(3) 0.090(3) -0.049(2) 0.0342(19) -0.027(2) F2 0.209(5) 0.185(5) 0.060(3) -0.019(3) -0.073(3) -0.030(4) F3 0.073(3) 0.123(4) 0.182(5) -0.076(4) -0.018(3) 0.007(3) F4 0.080(2) 0.119(3) 0.066(2) -0.038(2) 0.0043(18) -0.042(2) B2 0.039(3) 0.073(5) 0.039(3) -0.023(3) -0.002(2) -0.002(3) F5 0.079(2) 0.080(2) 0.068(2) -0.0345(19) 0.0091(17) -0.0277(19) F6 0.051(2) 0.155(4) 0.073(2) -0.053(2) -0.0178(17) 0.018(2) F7 0.064(2) 0.105(3) 0.0484(18) -0.0392(18) -0.0105(15) 0.0091(18) F8 0.097(3) 0.089(3) 0.0480(19) -0.0087(18) -0.0250(17) -0.032(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 N1 C1 1.341(5) . ? N1 C5 1.368(5) . ? N1 Co1 2.143(4) . ? C1 C2 1.396(6) . ? C1 H1 0.9500 . ? C2 C3 1.375(6) . ? C2 H2 0.9500 . ? C3 C4 1.395(6) . ? C3 H3 0.9500 . ? C4 C5 1.371(6) . ? C4 H4 0.9500 . ? C5 C6 1.487(6) . ? C6 N2 1.336(5) . ? C6 C7 1.373(6) . ? C7 C8 1.414(6) . ? C7 H5 0.9500 . ? C8 O1 1.343(5) . ? C8 C9 1.394(6) . ? C9 C10 1.380(6) . ? C9 H6 0.9500 . ? C10 N2 1.350(5) . ? C10 C11 1.474(6) . ? N2 Co1 2.034(4) . ? Co1 N5 2.020(4) . ? Co1 N6 2.123(4) . ? Co1 N4 2.151(4) . ? Co1 N3 2.167(4) . ? N3 C15 1.340(5) . ? N3 C11 1.349(5) . ? C11 C12 1.394(6) . ? C12 C13 1.387(6) . ? C12 H7 0.9500 . ? C13 C14 1.372(6) . ? C13 H8 0.9500 . ? C14 C15 1.384(6) . ? C14 H9 0.9500 . ? C15 H10 0.9500 . ? N4 C16 1.340(6) . ? N4 C20 1.356(5) . ? C16 C17 1.371(7) . ? C16 H11 0.9500 . ? C17 C18 1.371(7) . ? C17 H12 0.9500 . ? C18 C19 1.375(7) . ? C18 H13 0.9500 . ? C19 C20 1.378(6) . ? C19 H14 0.9500 . ? C20 C21 1.482(6) . ? C21 N5 1.346(6) . ? C21 C22 1.386(6) . ? C22 C23 1.389(6) . ? C22 H15 0.9500 . ? C23 O2 1.354(5) . ? C23 C24 1.373(6) . ? C24 C25 1.377(6) . ? C24 H16 0.9500 . ? C25 N5 1.335(6) . ? C25 C26 1.477(6) . ? C26 N6 1.346(5) . ? C26 C27 1.385(7) . ? C27 C28 1.374(7) . ? C27 H17 0.9500 . ? C28 C29 1.375(7) . ? C28 H18 0.9500 . ? C29 C30 1.377(7) . ? C29 H19 0.9500 . ? C30 N6 1.337(6) . ? C30 H20 0.9500 . ? O1 C31 1.452(5) . ? C31 C32 1.510(6) . ? C31 H21 0.9900 . ? C31 H22 0.9900 . ? C32 C33 1.512(6) . ? C32 H23 0.9900 . ? C32 H24 0.9900 . ? C33 C34 1.519(6) . ? C33 H25 0.9900 . ? C33 H26 0.9900 . ? C34 C35 1.510(6) . ? C34 H27 0.9900 . ? C34 H28 0.9900 . ? C35 C36 1.514(6) . ? C35 H29 0.9900 . ? C35 H30 0.9900 . ? C36 C37 1.528(7) . ? C36 H31 0.9900 . ? C36 H32 0.9900 . ? C37 C38 1.508(6) . ? C37 H33 0.9900 . ? C37 H34 0.9900 . ? C38 C39 1.517(7) . ? C38 H35 0.9900 . ? C38 H36 0.9900 . ? C39 C40 1.517(6) . ? C39 H37 0.9900 . ? C39 H38 0.9900 . ? C40 C41 1.512(7) . ? C40 H39 0.9900 . ? C40 H40 0.9900 . ? C41 C42 1.512(6) . ? C41 H41 0.9900 . ? C41 H42 0.9900 . ? C42 C43 1.520(6) . ? C42 H43 0.9900 . ? C42 H44 0.9900 . ? C43 C44 1.510(7) . ? C43 H45 0.9900 . ? C43 H46 0.9900 . ? C44 H47 0.9800 . ? C44 H48 0.9800 . ? C44 H49 0.9800 . ? O2 C45 1.438(6) . ? C45 C46 1.523(6) . ? C45 H50 0.9900 . ? C45 H51 0.9900 . ? C46 C47 1.523(6) . ? C46 H52 0.9900 . ? C46 H53 0.9900 . ? C47 C48 1.529(6) . ? C47 H54 0.9900 . ? C47 H55 0.9900 . ? C48 C49 1.513(6) . ? C48 H56 0.9900 . ? C48 H57 0.9900 . ? C49 C50 1.531(6) . ? C49 H58 0.9900 . ? C49 H59 0.9900 . ? C50 C51 1.523(6) . ? C50 H60 0.9900 . ? C50 H61 0.9900 . ? C51 C52 1.524(6) . ? C51 H62 0.9900 . ? C51 H63 0.9900 . ? C52 C53 1.514(6) . ? C52 H64 0.9900 . ? C52 H65 0.9900 . ? C53 C54 1.522(6) . ? C53 H66 0.9900 . ? C53 H67 0.9900 . ? C54 C55 1.530(6) . ? C54 H68 0.9900 . ? C54 H69 0.9900 . ? C55 C56 1.529(6) . ? C55 H70 0.9900 . ? C55 H71 0.9900 . ? C56 C57 1.518(6) . ? C56 H72 0.9900 . ? C56 H73 0.9900 . ? C57 C58 1.523(7) . ? C57 H74 0.9900 . ? C57 H75 0.9900 . ? C58 H76 0.9800 . ? C58 H77 0.9800 . ? C58 H78 0.9800 . ? C59 O3 1.392(7) . ? C59 H79 0.9800 . ? C59 H80 0.9800 . ? C59 H81 0.9800 . ? O3 H82 0.8400 . ? B1 F2 1.336(7) . ? B1 F1 1.350(7) . ? B1 F4 1.373(7) . ? B1 F3 1.378(8) . ? B2 F7 1.363(6) . ? B2 F8 1.378(7) . ? B2 F6 1.379(7) . ? B2 F5 1.394(7) . ? 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 C1 N1 C5 117.5(4) . . ? C1 N1 Co1 126.7(3) . . ? C5 N1 Co1 115.8(3) . . ? N1 C1 C2 123.0(4) . . ? N1 C1 H1 118.5 . . ? C2 C1 H1 118.5 . . ? C3 C2 C1 118.7(4) . . ? C3 C2 H2 120.6 . . ? C1 C2 H2 120.6 . . ? C2 C3 C4 118.9(4) . . ? C2 C3 H3 120.5 . . ? C4 C3 H3 120.5 . . ? C5 C4 C3 119.5(4) . . ? C5 C4 H4 120.3 . . ? C3 C4 H4 120.3 . . ? N1 C5 C4 122.3(4) . . ? N1 C5 C6 113.1(4) . . ? C4 C5 C6 124.5(4) . . ? N2 C6 C7 121.9(4) . . ? N2 C6 C5 114.4(3) . . ? C7 C6 C5 123.5(4) . . ? C6 C7 C8 118.1(4) . . ? C6 C7 H5 120.9 . . ? C8 C7 H5 120.9 . . ? O1 C8 C9 124.1(4) . . ? O1 C8 C7 116.3(4) . . ? C9 C8 C7 119.5(4) . . ? C10 C9 C8 118.4(4) . . ? C10 C9 H6 120.8 . . ? C8 C9 H6 120.8 . . ? N2 C10 C9 121.5(4) . . ? N2 C10 C11 114.5(4) . . ? C9 C10 C11 124.0(4) . . ? C6 N2 C10 120.5(4) . . ? C6 N2 Co1 120.3(3) . . ? C10 N2 Co1 119.2(3) . . ? N5 Co1 N2 173.70(14) . . ? N5 Co1 N6 76.55(15) . . ? N2 Co1 N6 106.37(15) . . ? N5 Co1 N1 109.62(13) . . ? N2 Co1 N1 76.18(13) . . ? N6 Co1 N1 89.90(14) . . ? N5 Co1 N4 77.22(14) . . ? N2 Co1 N4 99.72(14) . . ? N6 Co1 N4 153.77(13) . . ? N1 Co1 N4 99.05(14) . . ? N5 Co1 N3 97.73(14) . . ? N2 Co1 N3 76.74(13) . . ? N6 Co1 N3 91.94(14) . . ? N1 Co1 N3 152.24(13) . . ? N4 Co1 N3 91.37(15) . . ? C15 N3 C11 118.1(4) . . ? C15 N3 Co1 127.6(3) . . ? C11 N3 Co1 114.2(3) . . ? N3 C11 C12 121.6(4) . . ? N3 C11 C10 115.2(3) . . ? C12 C11 C10 123.1(4) . . ? C13 C12 C11 119.0(4) . . ? C13 C12 H7 120.5 . . ? C11 C12 H7 120.5 . . ? C14 C13 C12 119.6(4) . . ? C14 C13 H8 120.2 . . ? C12 C13 H8 120.2 . . ? C13 C14 C15 118.2(4) . . ? C13 C14 H9 120.9 . . ? C15 C14 H9 120.9 . . ? N3 C15 C14 123.5(4) . . ? N3 C15 H10 118.2 . . ? C14 C15 H10 118.2 . . ? C16 N4 C20 117.9(4) . . ? C16 N4 Co1 127.7(3) . . ? C20 N4 Co1 114.0(3) . . ? N4 C16 C17 123.1(4) . . ? N4 C16 H11 118.5 . . ? C17 C16 H11 118.5 . . ? C16 C17 C18 119.1(4) . . ? C16 C17 H12 120.4 . . ? C18 C17 H12 120.4 . . ? C17 C18 C19 118.6(5) . . ? C17 C18 H13 120.7 . . ? C19 C18 H13 120.7 . . ? C18 C19 C20 120.1(4) . . ? C18 C19 H14 120.0 . . ? C20 C19 H14 120.0 . . ? N4 C20 C19 121.2(4) . . ? N4 C20 C21 114.7(4) . . ? C19 C20 C21 124.1(4) . . ? N5 C21 C22 121.4(4) . . ? N5 C21 C20 114.3(4) . . ? C22 C21 C20 124.2(4) . . ? C21 C22 C23 118.0(4) . . ? C21 C22 H15 121.0 . . ? C23 C22 H15 121.0 . . ? O2 C23 C24 116.5(4) . . ? O2 C23 C22 123.4(4) . . ? C24 C23 C22 120.2(4) . . ? C23 C24 C25 118.9(4) . . ? C23 C24 H16 120.5 . . ? C25 C24 H16 120.5 . . ? N5 C25 C24 121.5(4) . . ? N5 C25 C26 113.1(4) . . ? C24 C25 C26 125.3(4) . . ? C25 N5 C21 120.0(4) . . ? C25 N5 Co1 120.0(3) . . ? C21 N5 Co1 119.0(3) . . ? N6 C26 C27 121.5(4) . . ? N6 C26 C25 114.6(4) . . ? C27 C26 C25 123.9(4) . . ? C28 C27 C26 119.5(5) . . ? C28 C27 H17 120.2 . . ? C26 C27 H17 120.2 . . ? C27 C28 C29 119.2(5) . . ? C27 C28 H18 120.4 . . ? C29 C28 H18 120.4 . . ? C28 C29 C30 118.4(5) . . ? C28 C29 H19 120.8 . . ? C30 C29 H19 120.8 . . ? N6 C30 C29 123.2(5) . . ? N6 C30 H20 118.4 . . ? C29 C30 H20 118.4 . . ? C30 N6 C26 118.2(4) . . ? C30 N6 Co1 126.5(3) . . ? C26 N6 Co1 115.2(3) . . ? C8 O1 C31 114.6(3) . . ? O1 C31 C32 108.6(4) . . ? O1 C31 H21 110.0 . . ? C32 C31 H21 110.0 . . ? O1 C31 H22 110.0 . . ? C32 C31 H22 110.0 . . ? H21 C31 H22 108.3 . . ? C31 C32 C33 114.0(4) . . ? C31 C32 H23 108.7 . . ? C33 C32 H23 108.7 . . ? C31 C32 H24 108.7 . . ? C33 C32 H24 108.7 . . ? H23 C32 H24 107.6 . . ? C32 C33 C34 112.8(4) . . ? C32 C33 H25 109.0 . . ? C34 C33 H25 109.0 . . ? C32 C33 H26 109.0 . . ? C34 C33 H26 109.0 . . ? H25 C33 H26 107.8 . . ? C35 C34 C33 113.0(4) . . ? C35 C34 H27 109.0 . . ? C33 C34 H27 109.0 . . ? C35 C34 H28 109.0 . . ? C33 C34 H28 109.0 . . ? H27 C34 H28 107.8 . . ? C34 C35 C36 113.5(4) . . ? C34 C35 H29 108.9 . . ? C36 C35 H29 108.9 . . ? C34 C35 H30 108.9 . . ? C36 C35 H30 108.9 . . ? H29 C35 H30 107.7 . . ? C35 C36 C37 113.1(4) . . ? C35 C36 H31 109.0 . . ? C37 C36 H31 109.0 . . ? C35 C36 H32 109.0 . . ? C37 C36 H32 109.0 . . ? H31 C36 H32 107.8 . . ? C38 C37 C36 112.9(4) . . ? C38 C37 H33 109.0 . . ? C36 C37 H33 109.0 . . ? C38 C37 H34 109.0 . . ? C36 C37 H34 109.0 . . ? H33 C37 H34 107.8 . . ? C37 C38 C39 113.6(4) . . ? C37 C38 H35 108.8 . . ? C39 C38 H35 108.8 . . ? C37 C38 H36 108.8 . . ? C39 C38 H36 108.8 . . ? H35 C38 H36 107.7 . . ? C38 C39 C40 113.4(4) . . ? C38 C39 H37 108.9 . . ? C40 C39 H37 108.9 . . ? C38 C39 H38 108.9 . . ? C40 C39 H38 108.9 . . ? H37 C39 H38 107.7 . . ? C41 C40 C39 114.4(4) . . ? C41 C40 H39 108.6 . . ? C39 C40 H39 108.6 . . ? C41 C40 H40 108.6 . . ? C39 C40 H40 108.6 . . ? H39 C40 H40 107.6 . . ? C40 C41 C42 113.2(4) . . ? C40 C41 H41 108.9 . . ? C42 C41 H41 108.9 . . ? C40 C41 H42 108.9 . . ? C42 C41 H42 108.9 . . ? H41 C41 H42 107.8 . . ? C41 C42 C43 113.9(4) . . ? C41 C42 H43 108.8 . . ? C43 C42 H43 108.8 . . ? C41 C42 H44 108.8 . . ? C43 C42 H44 108.8 . . ? H43 C42 H44 107.7 . . ? C44 C43 C42 112.7(5) . . ? C44 C43 H45 109.0 . . ? C42 C43 H45 109.0 . . ? C44 C43 H46 109.0 . . ? C42 C43 H46 109.0 . . ? H45 C43 H46 107.8 . . ? C43 C44 H47 109.5 . . ? C43 C44 H48 109.5 . . ? H47 C44 H48 109.5 . . ? C43 C44 H49 109.5 . . ? H47 C44 H49 109.5 . . ? H48 C44 H49 109.5 . . ? C23 O2 C45 116.9(4) . . ? O2 C45 C46 108.0(4) . . ? O2 C45 H50 110.1 . . ? C46 C45 H50 110.1 . . ? O2 C45 H51 110.1 . . ? C46 C45 H51 110.1 . . ? H50 C45 H51 108.4 . . ? C45 C46 C47 114.3(4) . . ? C45 C46 H52 108.7 . . ? C47 C46 H52 108.7 . . ? C45 C46 H53 108.7 . . ? C47 C46 H53 108.7 . . ? H52 C46 H53 107.6 . . ? C46 C47 C48 111.5(4) . . ? C46 C47 H54 109.3 . . ? C48 C47 H54 109.3 . . ? C46 C47 H55 109.3 . . ? C48 C47 H55 109.3 . . ? H54 C47 H55 108.0 . . ? C49 C48 C47 113.5(4) . . ? C49 C48 H56 108.9 . . ? C47 C48 H56 108.9 . . ? C49 C48 H57 108.9 . . ? C47 C48 H57 108.9 . . ? H56 C48 H57 107.7 . . ? C48 C49 C50 113.5(4) . . ? C48 C49 H58 108.9 . . ? C50 C49 H58 108.9 . . ? C48 C49 H59 108.9 . . ? C50 C49 H59 108.9 . . ? H58 C49 H59 107.7 . . ? C51 C50 C49 114.2(4) . . ? C51 C50 H60 108.7 . . ? C49 C50 H60 108.7 . . ? C51 C50 H61 108.7 . . ? C49 C50 H61 108.7 . . ? H60 C50 H61 107.6 . . ? C50 C51 C52 112.0(4) . . ? C50 C51 H62 109.2 . . ? C52 C51 H62 109.2 . . ? C50 C51 H63 109.2 . . ? C52 C51 H63 109.2 . . ? H62 C51 H63 107.9 . . ? C53 C52 C51 114.8(4) . . ? C53 C52 H64 108.6 . . ? C51 C52 H64 108.6 . . ? C53 C52 H65 108.6 . . ? C51 C52 H65 108.6 . . ? H64 C52 H65 107.5 . . ? C52 C53 C54 111.9(4) . . ? C52 C53 H66 109.2 . . ? C54 C53 H66 109.2 . . ? C52 C53 H67 109.2 . . ? C54 C53 H67 109.2 . . ? H66 C53 H67 107.9 . . ? C53 C54 C55 114.1(4) . . ? C53 C54 H68 108.7 . . ? C55 C54 H68 108.7 . . ? C53 C54 H69 108.7 . . ? C55 C54 H69 108.7 . . ? H68 C54 H69 107.6 . . ? C56 C55 C54 112.5(4) . . ? C56 C55 H70 109.1 . . ? C54 C55 H70 109.1 . . ? C56 C55 H71 109.1 . . ? C54 C55 H71 109.1 . . ? H70 C55 H71 107.8 . . ? C57 C56 C55 113.2(4) . . ? C57 C56 H72 108.9 . . ? C55 C56 H72 108.9 . . ? C57 C56 H73 108.9 . . ? C55 C56 H73 108.9 . . ? H72 C56 H73 107.8 . . ? C56 C57 C58 112.4(5) . . ? C56 C57 H74 109.1 . . ? C58 C57 H74 109.1 . . ? C56 C57 H75 109.1 . . ? C58 C57 H75 109.1 . . ? H74 C57 H75 107.9 . . ? C57 C58 H76 109.5 . . ? C57 C58 H77 109.5 . . ? H76 C58 H77 109.5 . . ? C57 C58 H78 109.5 . . ? H76 C58 H78 109.5 . . ? H77 C58 H78 109.5 . . ? O3 C59 H79 109.5 . . ? O3 C59 H80 109.5 . . ? H79 C59 H80 109.5 . . ? O3 C59 H81 109.5 . . ? H79 C59 H81 109.5 . . ? H80 C59 H81 109.5 . . ? C59 O3 H82 109.5 . . ? F2 B1 F1 113.7(6) . . ? F2 B1 F4 109.8(5) . . ? F1 B1 F4 111.8(5) . . ? F2 B1 F3 106.0(5) . . ? F1 B1 F3 108.0(5) . . ? F4 B1 F3 107.1(6) . . ? F7 B2 F8 110.8(5) . . ? F7 B2 F6 110.7(5) . . ? F8 B2 F6 108.8(5) . . ? F7 B2 F5 108.8(5) . . ? F8 B2 F5 108.1(4) . . ? F6 B2 F5 109.6(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 C5 N1 C1 C2 3.1(6) . . . . ? Co1 N1 C1 C2 -175.4(3) . . . . ? N1 C1 C2 C3 -2.1(7) . . . . ? C1 C2 C3 C4 0.2(7) . . . . ? C2 C3 C4 C5 0.7(7) . . . . ? C1 N1 C5 C4 -2.2(6) . . . . ? Co1 N1 C5 C4 176.5(3) . . . . ? C1 N1 C5 C6 176.7(4) . . . . ? Co1 N1 C5 C6 -4.7(5) . . . . ? C3 C4 C5 N1 0.4(7) . . . . ? C3 C4 C5 C6 -178.4(4) . . . . ? N1 C5 C6 N2 2.8(5) . . . . ? C4 C5 C6 N2 -178.3(4) . . . . ? N1 C5 C6 C7 -173.0(4) . . . . ? C4 C5 C6 C7 5.8(7) . . . . ? N2 C6 C7 C8 -1.6(7) . . . . ? C5 C6 C7 C8 173.9(4) . . . . ? C6 C7 C8 O1 -175.0(4) . . . . ? C6 C7 C8 C9 3.1(7) . . . . ? O1 C8 C9 C10 175.5(4) . . . . ? C7 C8 C9 C10 -2.5(7) . . . . ? C8 C9 C10 N2 0.3(7) . . . . ? C8 C9 C10 C11 -176.7(4) . . . . ? C7 C6 N2 C10 -0.5(7) . . . . ? C5 C6 N2 C10 -176.5(4) . . . . ? C7 C6 N2 Co1 176.4(3) . . . . ? C5 C6 N2 Co1 0.5(5) . . . . ? C9 C10 N2 C6 1.3(7) . . . . ? C11 C10 N2 C6 178.5(4) . . . . ? C9 C10 N2 Co1 -175.7(3) . . . . ? C11 C10 N2 Co1 1.5(5) . . . . ? C6 N2 Co1 N5 155.1(13) . . . . ? C10 N2 Co1 N5 -27.9(16) . . . . ? C6 N2 Co1 N6 -88.0(3) . . . . ? C10 N2 Co1 N6 89.0(3) . . . . ? C6 N2 Co1 N1 -2.3(3) . . . . ? C10 N2 Co1 N1 174.7(4) . . . . ? C6 N2 Co1 N4 94.7(3) . . . . ? C10 N2 Co1 N4 -88.3(3) . . . . ? C6 N2 Co1 N3 -176.1(4) . . . . ? C10 N2 Co1 N3 0.8(3) . . . . ? C1 N1 Co1 N5 4.9(4) . . . . ? C5 N1 Co1 N5 -173.6(3) . . . . ? C1 N1 Co1 N2 -177.7(4) . . . . ? C5 N1 Co1 N2 3.8(3) . . . . ? C1 N1 Co1 N6 -70.8(4) . . . . ? C5 N1 Co1 N6 110.7(3) . . . . ? C1 N1 Co1 N4 84.5(4) . . . . ? C5 N1 Co1 N4 -94.0(3) . . . . ? C1 N1 Co1 N3 -164.7(3) . . . . ? C5 N1 Co1 N3 16.8(5) . . . . ? N5 Co1 N3 C15 -2.2(4) . . . . ? N2 Co1 N3 C15 -179.1(4) . . . . ? N6 Co1 N3 C15 74.5(4) . . . . ? N1 Co1 N3 C15 168.0(3) . . . . ? N4 Co1 N3 C15 -79.5(4) . . . . ? N5 Co1 N3 C11 173.7(3) . . . . ? N2 Co1 N3 C11 -3.2(3) . . . . ? N6 Co1 N3 C11 -109.6(3) . . . . ? N1 Co1 N3 C11 -16.1(5) . . . . ? N4 Co1 N3 C11 96.4(3) . . . . ? C15 N3 C11 C12 -1.9(6) . . . . ? Co1 N3 C11 C12 -178.2(3) . . . . ? C15 N3 C11 C10 -178.7(4) . . . . ? Co1 N3 C11 C10 5.0(5) . . . . ? N2 C10 C11 N3 -4.3(6) . . . . ? C9 C10 C11 N3 172.8(4) . . . . ? N2 C10 C11 C12 178.9(4) . . . . ? C9 C10 C11 C12 -4.0(7) . . . . ? N3 C11 C12 C13 1.4(7) . . . . ? C10 C11 C12 C13 178.0(4) . . . . ? C11 C12 C13 C14 -0.3(7) . . . . ? C12 C13 C14 C15 -0.2(7) . . . . ? C11 N3 C15 C14 1.4(7) . . . . ? Co1 N3 C15 C14 177.1(4) . . . . ? C13 C14 C15 N3 -0.3(8) . . . . ? N5 Co1 N4 C16 -179.1(4) . . . . ? N2 Co1 N4 C16 -4.7(4) . . . . ? N6 Co1 N4 C16 -178.7(3) . . . . ? N1 Co1 N4 C16 72.7(4) . . . . ? N3 Co1 N4 C16 -81.5(4) . . . . ? N5 Co1 N4 C20 -6.5(3) . . . . ? N2 Co1 N4 C20 167.9(3) . . . . ? N6 Co1 N4 C20 -6.1(5) . . . . ? N1 Co1 N4 C20 -114.7(3) . . . . ? N3 Co1 N4 C20 91.1(3) . . . . ? C20 N4 C16 C17 0.3(7) . . . . ? Co1 N4 C16 C17 172.7(4) . . . . ? N4 C16 C17 C18 0.8(7) . . . . ? C16 C17 C18 C19 -0.8(8) . . . . ? C17 C18 C19 C20 -0.2(8) . . . . ? C16 N4 C20 C19 -1.4(6) . . . . ? Co1 N4 C20 C19 -174.8(4) . . . . ? C16 N4 C20 C21 177.8(4) . . . . ? Co1 N4 C20 C21 4.4(5) . . . . ? C18 C19 C20 N4 1.3(7) . . . . ? C18 C19 C20 C21 -177.8(5) . . . . ? N4 C20 C21 N5 1.9(6) . . . . ? C19 C20 C21 N5 -178.9(4) . . . . ? N4 C20 C21 C22 -175.7(4) . . . . ? C19 C20 C21 C22 3.5(7) . . . . ? N5 C21 C22 C23 -1.4(7) . . . . ? C20 C21 C22 C23 176.0(4) . . . . ? C21 C22 C23 O2 -177.4(4) . . . . ? C21 C22 C23 C24 1.5(7) . . . . ? O2 C23 C24 C25 177.7(4) . . . . ? C22 C23 C24 C25 -1.1(7) . . . . ? C23 C24 C25 N5 0.7(7) . . . . ? C23 C24 C25 C26 -175.0(4) . . . . ? C24 C25 N5 C21 -0.6(7) . . . . ? C26 C25 N5 C21 175.6(4) . . . . ? C24 C25 N5 Co1 -169.2(3) . . . . ? C26 C25 N5 Co1 7.0(5) . . . . ? C22 C21 N5 C25 1.0(6) . . . . ? C20 C21 N5 C25 -176.7(4) . . . . ? C22 C21 N5 Co1 169.6(3) . . . . ? C20 C21 N5 Co1 -8.0(5) . . . . ? N2 Co1 N5 C25 115.2(14) . . . . ? N6 Co1 N5 C25 -3.2(3) . . . . ? N1 Co1 N5 C25 -88.2(3) . . . . ? N4 Co1 N5 C25 176.6(4) . . . . ? N3 Co1 N5 C25 87.0(3) . . . . ? N2 Co1 N5 C21 -53.5(16) . . . . ? N6 Co1 N5 C21 -171.9(3) . . . . ? N1 Co1 N5 C21 103.1(3) . . . . ? N4 Co1 N5 C21 7.9(3) . . . . ? N3 Co1 N5 C21 -81.7(3) . . . . ? N5 C25 C26 N6 -8.2(6) . . . . ? C24 C25 C26 N6 167.9(4) . . . . ? N5 C25 C26 C27 173.9(4) . . . . ? C24 C25 C26 C27 -10.1(7) . . . . ? N6 C26 C27 C28 -0.4(7) . . . . ? C25 C26 C27 C28 177.4(5) . . . . ? C26 C27 C28 C29 -1.0(8) . . . . ? C27 C28 C29 C30 1.6(8) . . . . ? C28 C29 C30 N6 -0.9(7) . . . . ? C29 C30 N6 C26 -0.4(7) . . . . ? C29 C30 N6 Co1 176.6(3) . . . . ? C27 C26 N6 C30 1.1(6) . . . . ? C25 C26 N6 C30 -176.9(4) . . . . ? C27 C26 N6 Co1 -176.3(4) . . . . ? C25 C26 N6 Co1 5.7(5) . . . . ? N5 Co1 N6 C30 -178.8(4) . . . . ? N2 Co1 N6 C30 7.0(4) . . . . ? N1 Co1 N6 C30 -68.6(4) . . . . ? N4 Co1 N6 C30 -179.2(3) . . . . ? N3 Co1 N6 C30 83.7(4) . . . . ? N5 Co1 N6 C26 -1.7(3) . . . . ? N2 Co1 N6 C26 -175.9(3) . . . . ? N1 Co1 N6 C26 108.5(3) . . . . ? N4 Co1 N6 C26 -2.1(5) . . . . ? N3 Co1 N6 C26 -99.2(3) . . . . ? C9 C8 O1 C31 -25.0(6) . . . . ? C7 C8 O1 C31 153.0(4) . . . . ? C8 O1 C31 C32 -161.6(4) . . . . ? O1 C31 C32 C33 -80.5(5) . . . . ? C31 C32 C33 C34 -171.8(4) . . . . ? C32 C33 C34 C35 -179.0(4) . . . . ? C33 C34 C35 C36 179.6(4) . . . . ? C34 C35 C36 C37 -176.1(4) . . . . ? C35 C36 C37 C38 179.8(4) . . . . ? C36 C37 C38 C39 -176.7(4) . . . . ? C37 C38 C39 C40 -174.2(4) . . . . ? C38 C39 C40 C41 174.0(4) . . . . ? C39 C40 C41 C42 -177.8(4) . . . . ? C40 C41 C42 C43 175.0(4) . . . . ? C41 C42 C43 C44 -179.7(4) . . . . ? C24 C23 O2 C45 -167.0(4) . . . . ? C22 C23 O2 C45 11.8(7) . . . . ? C23 O2 C45 C46 167.2(4) . . . . ? O2 C45 C46 C47 75.4(6) . . . . ? C45 C46 C47 C48 173.8(4) . . . . ? C46 C47 C48 C49 -178.1(4) . . . . ? C47 C48 C49 C50 -179.5(4) . . . . ? C48 C49 C50 C51 -178.4(4) . . . . ? C49 C50 C51 C52 -178.9(4) . . . . ? C50 C51 C52 C53 -179.6(4) . . . . ? C51 C52 C53 C54 -180.0(4) . . . . ? C52 C53 C54 C55 179.9(4) . . . . ? C53 C54 C55 C56 177.0(4) . . . . ? C54 C55 C56 C57 -178.9(4) . . . . ? C55 C56 C57 C58 177.4(5) . . . . ? _diffrn_measured_fraction_theta_max 0.829 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.949 _refine_diff_density_max 0.945 _refine_diff_density_min -0.916 _refine_diff_density_rms 0.080 # Attachment 'IS_190K.cif' data_kazu30 _database_code_depnum_ccdc_archive 'CCDC 698978' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C59 H82 B2 Co F8 N6 O3' _chemical_formula_weight 1155.86 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 ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.933(4) _cell_length_b 17.784(7) _cell_length_c 20.520(9) _cell_angle_alpha 69.596(7) _cell_angle_beta 79.688(6) _cell_angle_gamma 85.107(7) _cell_volume 3005(2) _cell_formula_units_Z 2 _cell_measurement_temperature 190(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.277 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1222 _exptl_absorpt_coefficient_mu 0.358 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 175(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17068 _diffrn_reflns_av_R_equivalents 0.0517 _diffrn_reflns_av_sigmaI/netI 0.0914 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 27.99 _reflns_number_total 12515 _reflns_number_gt 7261 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.1355P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12515 _refine_ls_number_parameters 716 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1238 _refine_ls_R_factor_gt 0.0819 _refine_ls_wR_factor_ref 0.2434 _refine_ls_wR_factor_gt 0.2159 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.040 _refine_ls_shift/su_max 0.008 _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 N1 N 0.4454(4) 0.06234(19) 0.76372(18) 0.0387(8) Uani 1 1 d . . . C1 C 0.3429(5) 0.1049(2) 0.7240(2) 0.0384(9) Uani 1 1 d . . . H1 H 0.3745 0.1261 0.6745 0.046 Uiso 1 1 calc R . . C2 C 0.1963(5) 0.1197(3) 0.7499(2) 0.0426(10) Uani 1 1 d . . . H2 H 0.1293 0.1515 0.7193 0.051 Uiso 1 1 calc R . . C3 C 0.1473(5) 0.0876(3) 0.8213(3) 0.0477(11) Uani 1 1 d . . . H3 H 0.0454 0.0964 0.8408 0.057 Uiso 1 1 calc R . . C4 C 0.2489(5) 0.0423(2) 0.8644(2) 0.0395(9) Uani 1 1 d . . . H4 H 0.2174 0.0193 0.9138 0.047 Uiso 1 1 calc R . . C5 C 0.3958(4) 0.0309(2) 0.8348(2) 0.0340(9) Uani 1 1 d . . . C6 C 0.5159(4) -0.0161(2) 0.8745(2) 0.0345(9) Uani 1 1 d . . . C7 C 0.4911(4) -0.0541(2) 0.9466(2) 0.0376(9) Uani 1 1 d . . . H5 H 0.3955 -0.0494 0.9740 0.045 Uiso 1 1 calc R . . C8 C 0.6113(5) -0.0998(2) 0.9781(2) 0.0388(9) Uani 1 1 d . . . C9 C 0.7514(5) -0.1043(2) 0.9372(2) 0.0368(9) Uani 1 1 d . . . H6 H 0.8345 -0.1341 0.9581 0.044 Uiso 1 1 calc R . . C10 C 0.7666(4) -0.0644(2) 0.8655(2) 0.0337(8) Uani 1 1 d . . . N2 N 0.6508(4) -0.02093(19) 0.83483(17) 0.0329(7) Uani 1 1 d . . . C11 C 0.9073(4) -0.0645(2) 0.8155(2) 0.0341(8) Uani 1 1 d . . . C12 C 1.0410(5) -0.1059(3) 0.8349(2) 0.0427(10) Uani 1 1 d . . . H7 H 1.0454 -0.1367 0.8828 0.051 Uiso 1 1 calc R . . C13 C 1.1681(5) -0.1017(3) 0.7835(3) 0.0471(11) Uani 1 1 d . . . H8 H 1.2604 -0.1292 0.7958 0.057 Uiso 1 1 calc R . . C14 C 1.1581(5) -0.0577(3) 0.7155(2) 0.0464(10) Uani 1 1 d . . . H9 H 1.2434 -0.0548 0.6797 0.056 Uiso 1 1 calc R . . C15 C 1.0232(5) -0.0169(3) 0.6982(2) 0.0434(10) Uani 1 1 d . . . H10 H 1.0185 0.0148 0.6505 0.052 Uiso 1 1 calc R . . N3 N 0.8994(3) -0.02104(18) 0.74698(17) 0.0333(7) Uani 1 1 d . . . N4 N 0.7552(4) 0.14541(19) 0.71895(17) 0.0358(7) Uani 1 1 d . . . C16 C 0.7648(5) 0.1757(3) 0.7698(2) 0.0461(11) Uani 1 1 d . . . H11 H 0.7300 0.1449 0.8176 0.055 Uiso 1 1 calc R . . C17 C 0.8240(6) 0.2504(3) 0.7541(3) 0.0604(14) Uani 1 1 d . . . H12 H 0.8310 0.2703 0.7908 0.072 Uiso 1 1 calc R . . C18 C 0.8721(7) 0.2951(3) 0.6859(3) 0.0654(15) Uani 1 1 d . . . H13 H 0.9127 0.3466 0.6746 0.079 Uiso 1 1 calc R . . C19 C 0.8617(6) 0.2655(3) 0.6331(3) 0.0558(12) Uani 1 1 d . . . H14 H 0.8943 0.2962 0.5851 0.067 Uiso 1 1 calc R . . C20 C 0.8029(5) 0.1902(2) 0.6514(2) 0.0363(9) Uani 1 1 d . . . C21 C 0.7849(5) 0.1507(2) 0.6004(2) 0.0369(9) Uani 1 1 d . . . C22 C 0.8396(5) 0.1821(2) 0.5280(2) 0.0427(10) Uani 1 1 d . . . H15 H 0.8885 0.2322 0.5076 0.051 Uiso 1 1 calc R . . C23 C 0.8189(5) 0.1362(3) 0.4869(2) 0.0464(11) Uani 1 1 d . . . C24 C 0.7491(5) 0.0634(3) 0.5184(2) 0.0441(10) Uani 1 1 d . . . H16 H 0.7344 0.0320 0.4911 0.053 Uiso 1 1 calc R . . C25 C 0.7006(5) 0.0367(2) 0.5899(2) 0.0390(9) Uani 1 1 d . . . N5 N 0.7182(3) 0.08039(18) 0.63000(16) 0.0308(7) Uani 1 1 d . . . C26 C 0.6293(4) -0.0423(2) 0.6322(2) 0.0350(9) Uani 1 1 d . . . C27 C 0.5851(6) -0.0947(3) 0.6039(3) 0.0536(12) Uani 1 1 d . . . H17 H 0.5945 -0.0810 0.5543 0.064 Uiso 1 1 calc R . . C28 C 0.5262(6) -0.1683(3) 0.6488(3) 0.0568(13) Uani 1 1 d . . . H18 H 0.4916 -0.2048 0.6306 0.068 Uiso 1 1 calc R . . C29 C 0.5194(5) -0.1865(3) 0.7195(3) 0.0515(12) Uani 1 1 d . . . H19 H 0.4855 -0.2376 0.7509 0.062 Uiso 1 1 calc R . . C30 C 0.5610(5) -0.1316(3) 0.7454(2) 0.0455(10) Uani 1 1 d . . . H20 H 0.5497 -0.1443 0.7949 0.055 Uiso 1 1 calc R . . N6 N 0.6180(4) -0.0596(2) 0.70252(17) 0.0382(8) Uani 1 1 d . . . Co1 Co 0.67844(6) 0.03281(3) 0.73211(3) 0.03334(18) Uani 1 1 d . . . O1 O 0.5793(3) -0.13648(18) 1.04817(15) 0.0470(7) Uani 1 1 d . . . C31 C 0.6797(5) -0.2007(3) 1.0812(2) 0.0460(10) Uani 1 1 d . . . H21 H 0.7775 -0.1791 1.0822 0.055 Uiso 1 1 calc R . . H22 H 0.7007 -0.2387 1.0549 0.055 Uiso 1 1 calc R . . C32 C 0.6011(5) -0.2424(3) 1.1549(2) 0.0479(11) Uani 1 1 d . . . H23 H 0.5009 -0.2610 1.1531 0.057 Uiso 1 1 calc R . . H24 H 0.5832 -0.2041 1.1809 0.057 Uiso 1 1 calc R . . C33 C 0.6950(6) -0.3134(3) 1.1933(2) 0.0566(12) Uani 1 1 d . . . H25 H 0.7933 -0.2940 1.1962 0.068 Uiso 1 1 calc R . . H26 H 0.7172 -0.3498 1.1654 0.068 Uiso 1 1 calc R . . C34 C 0.6199(7) -0.3611(3) 1.2671(2) 0.0613(14) Uani 1 1 d . . . H27 H 0.5201 -0.3788 1.2641 0.074 Uiso 1 1 calc R . . H28 H 0.6834 -0.4098 1.2854 0.074 Uiso 1 1 calc R . . C35 C 0.5947(6) -0.3179(3) 1.3195(2) 0.0540(12) Uani 1 1 d . . . H29 H 0.5239 -0.2717 1.3036 0.065 Uiso 1 1 calc R . . H30 H 0.6928 -0.2964 1.3202 0.065 Uiso 1 1 calc R . . C36 C 0.5308(7) -0.3699(3) 1.3937(2) 0.0581(13) Uani 1 1 d . . . H31 H 0.4296 -0.3884 1.3933 0.070 Uiso 1 1 calc R . . H32 H 0.5980 -0.4180 1.4082 0.070 Uiso 1 1 calc R . . C37 C 0.5142(6) -0.3292(3) 1.4481(2) 0.0540(12) Uani 1 1 d . . . H33 H 0.4467 -0.2811 1.4340 0.065 Uiso 1 1 calc R . . H34 H 0.6152 -0.3109 1.4490 0.065 Uiso 1 1 calc R . . C38 C 0.4498(7) -0.3832(3) 1.5214(2) 0.0631(14) Uani 1 1 d . . . H35 H 0.3444 -0.3963 1.5212 0.076 Uiso 1 1 calc R . . H36 H 0.5103 -0.4341 1.5326 0.076 Uiso 1 1 calc R . . C39 C 0.4475(6) -0.3491(3) 1.5793(2) 0.0507(11) Uani 1 1 d . . . H37 H 0.3740 -0.3031 1.5727 0.061 Uiso 1 1 calc R . . H38 H 0.5495 -0.3286 1.5756 0.061 Uiso 1 1 calc R . . C40 C 0.4043(6) -0.4098(3) 1.6519(2) 0.0550(12) Uani 1 1 d . . . H39 H 0.4659 -0.4595 1.6548 0.066 Uiso 1 1 calc R . . H40 H 0.2962 -0.4231 1.6579 0.066 Uiso 1 1 calc R . . C41 C 0.4253(6) -0.3839(3) 1.7128(2) 0.0551(12) Uani 1 1 d . . . H41 H 0.5282 -0.3618 1.7031 0.066 Uiso 1 1 calc R . . H42 H 0.3503 -0.3403 1.7155 0.066 Uiso 1 1 calc R . . C42 C 0.4067(6) -0.4512(3) 1.7835(2) 0.0564(12) Uani 1 1 d . . . H43 H 0.3007 -0.4698 1.7950 0.068 Uiso 1 1 calc R . . H44 H 0.4745 -0.4969 1.7792 0.068 Uiso 1 1 calc R . . C43 C 0.4409(7) -0.4293(4) 1.8432(3) 0.0706(15) Uani 1 1 d . . . H45 H 0.3686 -0.3863 1.8502 0.085 Uiso 1 1 calc R . . H46 H 0.5449 -0.4080 1.8311 0.085 Uiso 1 1 calc R . . C44 C 0.4293(8) -0.5014(4) 1.9121(3) 0.0835(19) Uani 1 1 d . . . H47 H 0.3278 -0.5241 1.9233 0.125 Uiso 1 1 calc R . . H48 H 0.4464 -0.4839 1.9504 0.125 Uiso 1 1 calc R . . H49 H 0.5064 -0.5424 1.9066 0.125 Uiso 1 1 calc R . . O2 O 0.8683(4) 0.1581(2) 0.41677(16) 0.0593(9) Uani 1 1 d . . . C45 C 0.9610(8) 0.2263(3) 0.3831(3) 0.0724(17) Uani 1 1 d . . . H50 H 1.0514 0.2205 0.4064 0.087 Uiso 1 1 calc R . . H51 H 0.9030 0.2754 0.3858 0.087 Uiso 1 1 calc R . . C46 C 1.0094(10) 0.2319(3) 0.3069(3) 0.102(3) Uani 1 1 d . . . H52 H 1.0891 0.1900 0.3058 0.122 Uiso 1 1 calc R . . H53 H 0.9208 0.2179 0.2909 0.122 Uiso 1 1 calc R . . C47 C 1.0588(16) 0.2967(5) 0.2623(4) 0.209(7) Uani 1 1 d . . . H54 H 1.1466 0.3103 0.2791 0.251 Uiso 1 1 calc R . . H55 H 0.9787 0.3382 0.2642 0.251 Uiso 1 1 calc R . . C48 C 1.1098(11) 0.3070(4) 0.1845(3) 0.118(3) Uani 1 1 d . . . H56 H 1.1929 0.3460 0.1654 0.142 Uiso 1 1 calc R . . H57 H 1.1525 0.2549 0.1813 0.142 Uiso 1 1 calc R . . C49 C 0.9887(8) 0.3350(4) 0.1382(3) 0.084(2) Uani 1 1 d . . . H58 H 0.9402 0.3849 0.1439 0.101 Uiso 1 1 calc R . . H59 H 0.9095 0.2939 0.1545 0.101 Uiso 1 1 calc R . . C50 C 1.0464(7) 0.3507(3) 0.0603(3) 0.0653(14) Uani 1 1 d . . . H60 H 1.1289 0.3899 0.0448 0.078 Uiso 1 1 calc R . . H61 H 1.0914 0.3001 0.0547 0.078 Uiso 1 1 calc R . . C51 C 0.9287(6) 0.3822(3) 0.0115(3) 0.0686(15) Uani 1 1 d . . . H62 H 0.8488 0.3418 0.0248 0.082 Uiso 1 1 calc R . . H63 H 0.8798 0.4316 0.0182 0.082 Uiso 1 1 calc R . . C52 C 0.9943(6) 0.4007(4) -0.0657(3) 0.0663(14) Uani 1 1 d . . . H64 H 1.0435 0.3511 -0.0720 0.080 Uiso 1 1 calc R . . H65 H 1.0746 0.4407 -0.0786 0.080 Uiso 1 1 calc R . . C53 C 0.8802(6) 0.4325(3) -0.1166(3) 0.0657(14) Uani 1 1 d . . . H66 H 0.8037 0.3912 -0.1066 0.079 Uiso 1 1 calc R . . H67 H 0.8261 0.4804 -0.1089 0.079 Uiso 1 1 calc R . . C54 C 0.9557(6) 0.4547(4) -0.1928(3) 0.0684(15) Uani 1 1 d . . . H68 H 1.0115 0.4067 -0.1993 0.082 Uiso 1 1 calc R . . H69 H 1.0320 0.4959 -0.2019 0.082 Uiso 1 1 calc R . . C55 C 0.8500(6) 0.4865(3) -0.2480(3) 0.0660(14) Uani 1 1 d . . . H70 H 0.7824 0.4432 -0.2437 0.079 Uiso 1 1 calc R . . H71 H 0.7853 0.5309 -0.2388 0.079 Uiso 1 1 calc R . . C56 C 0.9372(6) 0.5165(3) -0.3222(3) 0.0639(14) Uani 1 1 d . . . H72 H 1.0047 0.5598 -0.3261 0.077 Uiso 1 1 calc R . . H73 H 1.0028 0.4721 -0.3308 0.077 Uiso 1 1 calc R . . C57 C 0.8381(8) 0.5481(4) -0.3787(3) 0.091(2) Uani 1 1 d . . . H74 H 0.7679 0.5901 -0.3684 0.109 Uiso 1 1 calc R . . H75 H 0.7753 0.5038 -0.3769 0.109 Uiso 1 1 calc R . . C58 C 0.9257(10) 0.5830(5) -0.4530(4) 0.108(3) Uani 1 1 d . . . H76 H 0.9822 0.6295 -0.4565 0.162 Uiso 1 1 calc R . . H77 H 0.8542 0.5997 -0.4868 0.162 Uiso 1 1 calc R . . H78 H 0.9972 0.5422 -0.4635 0.162 Uiso 1 1 calc R . . O3 O 0.4019(6) -0.2246(3) 0.9046(2) 0.0920(14) Uani 1 1 d . . . H79 H 0.3412 -0.2079 0.9332 0.138 Uiso 1 1 calc R . . C59 C 0.4983(8) -0.2843(4) 0.9414(4) 0.090(2) Uani 1 1 d . . . H80 H 0.5534 -0.2626 0.9678 0.134 Uiso 1 1 calc R . . H81 H 0.5712 -0.3026 0.9079 0.134 Uiso 1 1 calc R . . H82 H 0.4377 -0.3296 0.9741 0.134 Uiso 1 1 calc R . . B1 B 0.8491(7) 0.1755(4) 0.9504(4) 0.0663(17) Uani 1 1 d . . . F1 F 0.8265(5) 0.1061(2) 0.9388(2) 0.1053(13) Uani 1 1 d . . . F2 F 0.9618(5) 0.2185(3) 0.8976(2) 0.1106(13) Uani 1 1 d . . . F3 F 0.7218(5) 0.2235(3) 0.9414(3) 0.1260(16) Uani 1 1 d . . . F4 F 0.8712(10) 0.1652(4) 1.0131(3) 0.207(3) Uani 1 1 d . . . B2 B 0.2423(7) 0.1550(4) 0.5387(3) 0.0597(15) Uani 1 1 d . . . F5 F 0.1699(4) 0.09036(19) 0.53793(18) 0.0850(10) Uani 1 1 d . . . F6 F 0.3903(4) 0.1340(3) 0.5488(2) 0.1140(15) Uani 1 1 d . . . F7 F 0.2432(4) 0.2154(2) 0.47516(17) 0.0856(10) Uani 1 1 d . . . F8 F 0.1658(4) 0.1807(2) 0.59224(16) 0.0791(10) 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 N1 0.047(2) 0.0351(19) 0.042(2) -0.0189(16) -0.0202(16) 0.0115(15) C1 0.045(2) 0.037(2) 0.037(2) -0.0135(18) -0.0141(18) 0.0027(18) C2 0.038(2) 0.045(2) 0.052(3) -0.020(2) -0.0196(19) 0.0093(18) C3 0.043(2) 0.052(3) 0.058(3) -0.031(2) -0.016(2) 0.014(2) C4 0.038(2) 0.045(2) 0.038(2) -0.020(2) -0.0033(17) 0.0057(18) C5 0.037(2) 0.030(2) 0.040(2) -0.0167(18) -0.0119(17) 0.0069(16) C6 0.039(2) 0.032(2) 0.038(2) -0.0185(18) -0.0126(17) 0.0076(16) C7 0.037(2) 0.041(2) 0.038(2) -0.0188(19) -0.0083(17) 0.0070(17) C8 0.048(2) 0.040(2) 0.032(2) -0.0152(19) -0.0139(17) 0.0070(18) C9 0.040(2) 0.039(2) 0.032(2) -0.0118(18) -0.0123(16) 0.0087(17) C10 0.034(2) 0.030(2) 0.040(2) -0.0145(17) -0.0108(16) 0.0037(16) N2 0.0325(17) 0.0345(18) 0.0331(18) -0.0137(15) -0.0080(13) 0.0070(13) C11 0.039(2) 0.031(2) 0.035(2) -0.0109(17) -0.0134(16) 0.0028(16) C12 0.042(2) 0.044(2) 0.043(2) -0.014(2) -0.0149(19) 0.0093(18) C13 0.034(2) 0.052(3) 0.059(3) -0.021(2) -0.016(2) 0.0102(19) C14 0.046(2) 0.048(3) 0.047(3) -0.021(2) -0.008(2) 0.009(2) C15 0.051(3) 0.042(2) 0.040(2) -0.016(2) -0.0140(19) 0.0077(19) N3 0.0286(16) 0.0345(18) 0.0345(18) -0.0114(15) -0.0003(13) -0.0002(13) N4 0.0331(17) 0.0373(19) 0.0387(19) -0.0148(16) -0.0087(14) 0.0045(14) C16 0.047(2) 0.057(3) 0.044(3) -0.029(2) -0.018(2) 0.015(2) C17 0.072(3) 0.062(3) 0.065(4) -0.040(3) -0.027(3) 0.013(3) C18 0.080(4) 0.047(3) 0.081(4) -0.033(3) -0.020(3) 0.000(3) C19 0.072(3) 0.038(3) 0.058(3) -0.015(2) -0.013(2) -0.003(2) C20 0.042(2) 0.033(2) 0.034(2) -0.0108(18) -0.0097(17) 0.0064(17) C21 0.039(2) 0.035(2) 0.039(2) -0.0143(18) -0.0124(17) 0.0094(17) C22 0.057(3) 0.032(2) 0.035(2) -0.0065(18) -0.0115(19) 0.0055(19) C23 0.053(3) 0.053(3) 0.030(2) -0.011(2) -0.0121(19) 0.011(2) C24 0.054(3) 0.045(3) 0.034(2) -0.014(2) -0.0113(19) 0.006(2) C25 0.038(2) 0.044(2) 0.039(2) -0.019(2) -0.0121(17) 0.0106(17) N5 0.0278(15) 0.0309(17) 0.0320(17) -0.0096(14) -0.0028(12) -0.0007(13) C26 0.0225(17) 0.042(2) 0.041(2) -0.0182(19) 0.0014(15) -0.0030(15) C27 0.066(3) 0.052(3) 0.053(3) -0.030(2) -0.013(2) 0.004(2) C28 0.062(3) 0.052(3) 0.066(3) -0.033(3) -0.002(2) -0.012(2) C29 0.053(3) 0.044(3) 0.061(3) -0.024(2) -0.007(2) 0.003(2) C30 0.050(3) 0.042(3) 0.042(2) -0.014(2) -0.006(2) 0.008(2) N6 0.0431(19) 0.039(2) 0.0338(19) -0.0153(16) -0.0106(15) 0.0137(15) Co1 0.0382(3) 0.0327(3) 0.0300(3) -0.0111(2) -0.0104(2) 0.0067(2) O1 0.0486(17) 0.0548(19) 0.0352(16) -0.0142(14) -0.0112(13) 0.0160(14) C31 0.053(3) 0.049(3) 0.034(2) -0.013(2) -0.0100(19) 0.015(2) C32 0.057(3) 0.047(3) 0.035(2) -0.014(2) -0.001(2) 0.008(2) C33 0.067(3) 0.050(3) 0.046(3) -0.014(2) -0.003(2) 0.015(2) C34 0.090(4) 0.043(3) 0.042(3) -0.009(2) -0.007(3) 0.013(3) C35 0.074(3) 0.044(3) 0.041(3) -0.011(2) -0.013(2) 0.009(2) C36 0.088(4) 0.041(3) 0.039(3) -0.007(2) -0.012(2) 0.006(2) C37 0.071(3) 0.049(3) 0.043(3) -0.015(2) -0.016(2) 0.008(2) C38 0.092(4) 0.055(3) 0.042(3) -0.014(2) -0.016(3) -0.001(3) C39 0.062(3) 0.050(3) 0.041(3) -0.015(2) -0.015(2) 0.006(2) C40 0.070(3) 0.055(3) 0.042(3) -0.016(2) -0.011(2) -0.006(2) C41 0.074(3) 0.049(3) 0.047(3) -0.021(2) -0.012(2) -0.001(2) C42 0.064(3) 0.063(3) 0.047(3) -0.022(2) -0.014(2) -0.003(2) C43 0.080(4) 0.087(4) 0.055(3) -0.036(3) -0.014(3) 0.001(3) C44 0.088(4) 0.110(5) 0.048(3) -0.019(3) -0.023(3) 0.009(4) O2 0.081(2) 0.059(2) 0.0273(16) -0.0045(15) -0.0036(15) 0.0016(18) C45 0.107(5) 0.048(3) 0.041(3) -0.004(2) 0.010(3) 0.013(3) C46 0.165(7) 0.047(3) 0.055(4) -0.004(3) 0.043(4) 0.016(4) C47 0.44(2) 0.089(6) 0.039(4) -0.005(4) 0.018(7) 0.125(9) C48 0.224(9) 0.075(4) 0.033(3) -0.010(3) -0.012(4) 0.069(5) C49 0.120(5) 0.059(3) 0.047(3) -0.008(3) 0.026(3) 0.017(3) C50 0.078(4) 0.058(3) 0.047(3) -0.009(3) 0.004(3) 0.004(3) C51 0.068(3) 0.063(3) 0.067(4) -0.021(3) 0.005(3) 0.008(3) C52 0.058(3) 0.078(4) 0.058(3) -0.020(3) -0.007(3) 0.011(3) C53 0.049(3) 0.066(3) 0.071(4) -0.015(3) -0.002(2) 0.006(2) C54 0.058(3) 0.075(4) 0.067(4) -0.017(3) -0.019(3) 0.013(3) C55 0.051(3) 0.064(3) 0.077(4) -0.013(3) -0.018(3) 0.004(2) C56 0.071(3) 0.052(3) 0.070(4) -0.019(3) -0.019(3) 0.006(3) C57 0.080(4) 0.108(5) 0.077(4) -0.018(4) -0.026(4) 0.010(4) C58 0.143(7) 0.110(6) 0.069(5) -0.032(4) -0.026(5) 0.022(5) O3 0.118(4) 0.088(3) 0.053(2) -0.011(2) -0.003(2) 0.006(3) C59 0.078(4) 0.104(5) 0.106(6) -0.057(5) -0.023(4) 0.008(4) B1 0.054(4) 0.085(5) 0.058(4) -0.024(4) -0.004(3) -0.002(3) F1 0.106(3) 0.094(3) 0.104(3) -0.042(2) 0.030(2) -0.006(2) F2 0.084(3) 0.124(3) 0.119(3) -0.046(3) 0.010(2) -0.016(2) F3 0.080(3) 0.127(4) 0.186(5) -0.072(3) -0.036(3) 0.028(2) F4 0.363(10) 0.193(6) 0.103(4) -0.060(4) -0.151(5) 0.079(6) B2 0.065(4) 0.071(4) 0.051(4) -0.034(3) -0.014(3) 0.020(3) F5 0.100(3) 0.066(2) 0.083(2) -0.0325(18) 0.0195(19) -0.0119(18) F6 0.068(2) 0.198(4) 0.106(3) -0.094(3) -0.033(2) 0.057(3) F7 0.117(3) 0.072(2) 0.059(2) -0.0131(17) -0.0074(19) -0.0092(19) F8 0.073(2) 0.115(3) 0.0605(19) -0.0514(19) -0.0097(16) 0.0274(18) _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 N1 C1 1.339(5) . ? N1 C5 1.370(5) . ? N1 Co1 2.144(4) . ? C1 C2 1.362(6) . ? C1 H1 0.9500 . ? C2 C3 1.377(6) . ? C2 H2 0.9500 . ? C3 C4 1.386(6) . ? C3 H3 0.9500 . ? C4 C5 1.374(5) . ? C4 H4 0.9500 . ? C5 C6 1.482(5) . ? C6 N2 1.342(5) . ? C6 C7 1.381(6) . ? C7 C8 1.402(5) . ? C7 H5 0.9500 . ? C8 O1 1.344(5) . ? C8 C9 1.389(6) . ? C9 C10 1.380(5) . ? C9 H6 0.9500 . ? C10 N2 1.350(5) . ? C10 C11 1.474(5) . ? N2 Co1 1.966(3) . ? C11 N3 1.359(5) . ? C11 C12 1.395(5) . ? C12 C13 1.393(6) . ? C12 H7 0.9500 . ? C13 C14 1.355(6) . ? C13 H8 0.9500 . ? C14 C15 1.390(6) . ? C14 H9 0.9500 . ? C15 N3 1.340(5) . ? C15 H10 0.9500 . ? N3 Co1 2.144(3) . ? N4 C20 1.346(5) . ? N4 C16 1.348(5) . ? N4 Co1 2.084(3) . ? C16 C17 1.382(7) . ? C16 H11 0.9500 . ? C17 C18 1.357(8) . ? C17 H12 0.9500 . ? C18 C19 1.380(7) . ? C18 H13 0.9500 . ? C19 C20 1.382(6) . ? C19 H14 0.9500 . ? C20 C21 1.486(5) . ? C21 N5 1.326(5) . ? C21 C22 1.402(6) . ? C22 C23 1.405(6) . ? C22 H15 0.9500 . ? C23 O2 1.351(5) . ? C23 C24 1.375(6) . ? C24 C25 1.374(6) . ? C24 H16 0.9500 . ? C25 N5 1.348(5) . ? C25 C26 1.496(6) . ? N5 Co1 1.945(3) . ? C26 N6 1.353(5) . ? C26 C27 1.373(6) . ? C27 C28 1.393(7) . ? C27 H17 0.9500 . ? C28 C29 1.363(7) . ? C28 H18 0.9500 . ? C29 C30 1.367(6) . ? C29 H19 0.9500 . ? C30 N6 1.356(5) . ? C30 H20 0.9500 . ? N6 Co1 2.079(3) . ? O1 C31 1.440(5) . ? C31 C32 1.502(6) . ? C31 H21 0.9900 . ? C31 H22 0.9900 . ? C32 C33 1.511(6) . ? C32 H23 0.9900 . ? C32 H24 0.9900 . ? C33 C34 1.516(6) . ? C33 H25 0.9900 . ? C33 H26 0.9900 . ? C34 C35 1.501(6) . ? C34 H27 0.9900 . ? C34 H28 0.9900 . ? C35 C36 1.517(6) . ? C35 H29 0.9900 . ? C35 H30 0.9900 . ? C36 C37 1.508(6) . ? C36 H31 0.9900 . ? C36 H32 0.9900 . ? C37 C38 1.516(7) . ? C37 H33 0.9900 . ? C37 H34 0.9900 . ? C38 C39 1.507(6) . ? C38 H35 0.9900 . ? C38 H36 0.9900 . ? C39 C40 1.510(6) . ? C39 H37 0.9900 . ? C39 H38 0.9900 . ? C40 C41 1.519(6) . ? C40 H39 0.9900 . ? C40 H40 0.9900 . ? C41 C42 1.518(7) . ? C41 H41 0.9900 . ? C41 H42 0.9900 . ? C42 C43 1.495(7) . ? C42 H43 0.9900 . ? C42 H44 0.9900 . ? C43 C44 1.537(8) . ? C43 H45 0.9900 . ? C43 H46 0.9900 . ? C44 H47 0.9800 . ? C44 H48 0.9800 . ? C44 H49 0.9800 . ? O2 C45 1.421(6) . ? C45 C46 1.518(7) . ? C45 H50 0.9900 . ? C45 H51 0.9900 . ? C46 C47 1.251(10) . ? C46 H52 0.9900 . ? C46 H53 0.9900 . ? C47 C48 1.529(8) . ? C47 H54 0.9900 . ? C47 H55 0.9900 . ? C48 C49 1.505(10) . ? C48 H56 0.9900 . ? C48 H57 0.9900 . ? C49 C50 1.522(7) . ? C49 H58 0.9900 . ? C49 H59 0.9900 . ? C50 C51 1.519(8) . ? C50 H60 0.9900 . ? C50 H61 0.9900 . ? C51 C52 1.516(7) . ? C51 H62 0.9900 . ? C51 H63 0.9900 . ? C52 C53 1.524(7) . ? C52 H64 0.9900 . ? C52 H65 0.9900 . ? C53 C54 1.513(7) . ? C53 H66 0.9900 . ? C53 H67 0.9900 . ? C54 C55 1.530(7) . ? C54 H68 0.9900 . ? C54 H69 0.9900 . ? C55 C56 1.514(8) . ? C55 H70 0.9900 . ? C55 H71 0.9900 . ? C56 C57 1.508(8) . ? C56 H72 0.9900 . ? C56 H73 0.9900 . ? C57 C58 1.523(9) . ? C57 H74 0.9900 . ? C57 H75 0.9900 . ? C58 H76 0.9800 . ? C58 H77 0.9800 . ? C58 H78 0.9800 . ? O3 C59 1.399(7) . ? O3 H79 0.8400 . ? C59 H80 0.9800 . ? C59 H81 0.9800 . ? C59 H82 0.9800 . ? B1 F4 1.283(8) . ? B1 F3 1.362(8) . ? B1 F1 1.374(8) . ? B1 F2 1.392(7) . ? B2 F7 1.369(7) . ? B2 F5 1.372(7) . ? B2 F6 1.375(7) . ? B2 F8 1.383(6) . ? 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 C1 N1 C5 116.6(4) . . ? C1 N1 Co1 129.3(3) . . ? C5 N1 Co1 114.1(2) . . ? N1 C1 C2 124.4(4) . . ? N1 C1 H1 117.8 . . ? C2 C1 H1 117.8 . . ? C1 C2 C3 118.7(4) . . ? C1 C2 H2 120.7 . . ? C3 C2 H2 120.7 . . ? C2 C3 C4 119.0(4) . . ? C2 C3 H3 120.5 . . ? C4 C3 H3 120.5 . . ? C5 C4 C3 119.2(4) . . ? C5 C4 H4 120.4 . . ? C3 C4 H4 120.4 . . ? N1 C5 C4 122.2(4) . . ? N1 C5 C6 113.0(3) . . ? C4 C5 C6 124.8(4) . . ? N2 C6 C7 122.0(4) . . ? N2 C6 C5 115.0(3) . . ? C7 C6 C5 123.0(4) . . ? C6 C7 C8 118.0(4) . . ? C6 C7 H5 121.0 . . ? C8 C7 H5 121.0 . . ? O1 C8 C9 124.7(4) . . ? O1 C8 C7 115.2(4) . . ? C9 C8 C7 120.1(4) . . ? C10 C9 C8 118.2(4) . . ? C10 C9 H6 120.9 . . ? C8 C9 H6 120.9 . . ? N2 C10 C9 122.0(4) . . ? N2 C10 C11 113.7(3) . . ? C9 C10 C11 124.3(3) . . ? C6 N2 C10 119.7(3) . . ? C6 N2 Co1 120.2(3) . . ? C10 N2 Co1 120.0(3) . . ? N3 C11 C12 120.7(4) . . ? N3 C11 C10 115.4(3) . . ? C12 C11 C10 123.9(4) . . ? C13 C12 C11 119.4(4) . . ? C13 C12 H7 120.3 . . ? C11 C12 H7 120.3 . . ? C14 C13 C12 119.0(4) . . ? C14 C13 H8 120.5 . . ? C12 C13 H8 120.5 . . ? C13 C14 C15 120.1(4) . . ? C13 C14 H9 120.0 . . ? C15 C14 H9 120.0 . . ? N3 C15 C14 121.7(4) . . ? N3 C15 H10 119.2 . . ? C14 C15 H10 119.2 . . ? C15 N3 C11 119.2(3) . . ? C15 N3 Co1 128.2(3) . . ? C11 N3 Co1 112.6(2) . . ? C20 N4 C16 118.6(4) . . ? C20 N4 Co1 114.1(3) . . ? C16 N4 Co1 127.3(3) . . ? N4 C16 C17 121.6(5) . . ? N4 C16 H11 119.2 . . ? C17 C16 H11 119.2 . . ? C18 C17 C16 119.5(5) . . ? C18 C17 H12 120.3 . . ? C16 C17 H12 120.3 . . ? C17 C18 C19 119.8(5) . . ? C17 C18 H13 120.1 . . ? C19 C18 H13 120.1 . . ? C18 C19 C20 118.6(5) . . ? C18 C19 H14 120.7 . . ? C20 C19 H14 120.7 . . ? N4 C20 C19 122.0(4) . . ? N4 C20 C21 113.5(3) . . ? C19 C20 C21 124.6(4) . . ? N5 C21 C22 122.3(4) . . ? N5 C21 C20 113.7(3) . . ? C22 C21 C20 123.9(4) . . ? C21 C22 C23 117.2(4) . . ? C21 C22 H15 121.4 . . ? C23 C22 H15 121.4 . . ? O2 C23 C24 116.6(4) . . ? O2 C23 C22 123.7(4) . . ? C24 C23 C22 119.7(4) . . ? C25 C24 C23 119.4(4) . . ? C25 C24 H16 120.3 . . ? C23 C24 H16 120.3 . . ? N5 C25 C24 121.7(4) . . ? N5 C25 C26 112.6(3) . . ? C24 C25 C26 125.7(4) . . ? C21 N5 C25 119.8(3) . . ? C21 N5 Co1 119.5(3) . . ? C25 N5 Co1 119.9(3) . . ? N6 C26 C27 122.3(4) . . ? N6 C26 C25 113.2(3) . . ? C27 C26 C25 124.5(4) . . ? C26 C27 C28 119.3(4) . . ? C26 C27 H17 120.4 . . ? C28 C27 H17 120.4 . . ? C29 C28 C27 118.3(4) . . ? C29 C28 H18 120.9 . . ? C27 C28 H18 120.9 . . ? C28 C29 C30 120.4(5) . . ? C28 C29 H19 119.8 . . ? C30 C29 H19 119.8 . . ? N6 C30 C29 122.0(4) . . ? N6 C30 H20 119.0 . . ? C29 C30 H20 119.0 . . ? C26 N6 C30 117.7(3) . . ? C26 N6 Co1 114.8(3) . . ? C30 N6 Co1 127.4(3) . . ? N5 Co1 N2 175.77(13) . . ? N5 Co1 N6 78.78(13) . . ? N2 Co1 N6 99.57(13) . . ? N5 Co1 N4 78.66(13) . . ? N2 Co1 N4 102.95(13) . . ? N6 Co1 N4 157.44(14) . . ? N5 Co1 N3 97.81(12) . . ? N2 Co1 N3 78.29(12) . . ? N6 Co1 N3 91.61(13) . . ? N4 Co1 N3 91.54(12) . . ? N5 Co1 N1 106.13(13) . . ? N2 Co1 N1 77.75(13) . . ? N6 Co1 N1 92.38(13) . . ? N4 Co1 N1 93.75(12) . . ? N3 Co1 N1 156.05(13) . . ? C8 O1 C31 118.1(3) . . ? O1 C31 C32 107.1(4) . . ? O1 C31 H21 110.3 . . ? C32 C31 H21 110.3 . . ? O1 C31 H22 110.3 . . ? C32 C31 H22 110.3 . . ? H21 C31 H22 108.6 . . ? C31 C32 C33 111.2(4) . . ? C31 C32 H23 109.4 . . ? C33 C32 H23 109.4 . . ? C31 C32 H24 109.4 . . ? C33 C32 H24 109.4 . . ? H23 C32 H24 108.0 . . ? C32 C33 C34 114.4(4) . . ? C32 C33 H25 108.7 . . ? C34 C33 H25 108.7 . . ? C32 C33 H26 108.7 . . ? C34 C33 H26 108.7 . . ? H25 C33 H26 107.6 . . ? C35 C34 C33 116.0(4) . . ? C35 C34 H27 108.3 . . ? C33 C34 H27 108.3 . . ? C35 C34 H28 108.3 . . ? C33 C34 H28 108.3 . . ? H27 C34 H28 107.4 . . ? C34 C35 C36 114.0(4) . . ? C34 C35 H29 108.8 . . ? C36 C35 H29 108.8 . . ? C34 C35 H30 108.8 . . ? C36 C35 H30 108.8 . . ? H29 C35 H30 107.6 . . ? C37 C36 C35 114.8(4) . . ? C37 C36 H31 108.6 . . ? C35 C36 H31 108.6 . . ? C37 C36 H32 108.6 . . ? C35 C36 H32 108.6 . . ? H31 C36 H32 107.5 . . ? C36 C37 C38 113.1(4) . . ? C36 C37 H33 109.0 . . ? C38 C37 H33 109.0 . . ? C36 C37 H34 109.0 . . ? C38 C37 H34 109.0 . . ? H33 C37 H34 107.8 . . ? C39 C38 C37 115.4(4) . . ? C39 C38 H35 108.4 . . ? C37 C38 H35 108.4 . . ? C39 C38 H36 108.4 . . ? C37 C38 H36 108.4 . . ? H35 C38 H36 107.5 . . ? C38 C39 C40 112.8(4) . . ? C38 C39 H37 109.0 . . ? C40 C39 H37 109.0 . . ? C38 C39 H38 109.0 . . ? C40 C39 H38 109.0 . . ? H37 C39 H38 107.8 . . ? C39 C40 C41 115.6(4) . . ? C39 C40 H39 108.4 . . ? C41 C40 H39 108.4 . . ? C39 C40 H40 108.4 . . ? C41 C40 H40 108.4 . . ? H39 C40 H40 107.4 . . ? C42 C41 C40 113.7(4) . . ? C42 C41 H41 108.8 . . ? C40 C41 H41 108.8 . . ? C42 C41 H42 108.8 . . ? C40 C41 H42 108.8 . . ? H41 C41 H42 107.7 . . ? C43 C42 C41 114.8(4) . . ? C43 C42 H43 108.6 . . ? C41 C42 H43 108.6 . . ? C43 C42 H44 108.6 . . ? C41 C42 H44 108.6 . . ? H43 C42 H44 107.5 . . ? C42 C43 C44 112.0(5) . . ? C42 C43 H45 109.2 . . ? C44 C43 H45 109.2 . . ? C42 C43 H46 109.2 . . ? C44 C43 H46 109.2 . . ? H45 C43 H46 107.9 . . ? C43 C44 H47 109.5 . . ? C43 C44 H48 109.5 . . ? H47 C44 H48 109.5 . . ? C43 C44 H49 109.5 . . ? H47 C44 H49 109.5 . . ? H48 C44 H49 109.5 . . ? C23 O2 C45 119.1(4) . . ? O2 C45 C46 107.2(5) . . ? O2 C45 H50 110.3 . . ? C46 C45 H50 110.3 . . ? O2 C45 H51 110.3 . . ? C46 C45 H51 110.3 . . ? H50 C45 H51 108.5 . . ? C47 C46 C45 119.3(6) . . ? C47 C46 H52 107.5 . . ? C45 C46 H52 107.5 . . ? C47 C46 H53 107.5 . . ? C45 C46 H53 107.5 . . ? H52 C46 H53 107.0 . . ? C46 C47 C48 122.4(8) . . ? C46 C47 H54 106.7 . . ? C48 C47 H54 106.7 . . ? C46 C47 H55 106.7 . . ? C48 C47 H55 106.7 . . ? H54 C47 H55 106.6 . . ? C49 C48 C47 116.1(8) . . ? C49 C48 H56 108.3 . . ? C47 C48 H56 108.3 . . ? C49 C48 H57 108.3 . . ? C47 C48 H57 108.3 . . ? H56 C48 H57 107.4 . . ? C48 C49 C50 114.5(5) . . ? C48 C49 H58 108.6 . . ? C50 C49 H58 108.6 . . ? C48 C49 H59 108.6 . . ? C50 C49 H59 108.6 . . ? H58 C49 H59 107.6 . . ? C51 C50 C49 116.1(5) . . ? C51 C50 H60 108.3 . . ? C49 C50 H60 108.3 . . ? C51 C50 H61 108.3 . . ? C49 C50 H61 108.3 . . ? H60 C50 H61 107.4 . . ? C52 C51 C50 113.6(5) . . ? C52 C51 H62 108.8 . . ? C50 C51 H62 108.8 . . ? C52 C51 H63 108.8 . . ? C50 C51 H63 108.8 . . ? H62 C51 H63 107.7 . . ? C51 C52 C53 115.4(5) . . ? C51 C52 H64 108.4 . . ? C53 C52 H64 108.4 . . ? C51 C52 H65 108.4 . . ? C53 C52 H65 108.4 . . ? H64 C52 H65 107.5 . . ? C54 C53 C52 112.2(4) . . ? C54 C53 H66 109.2 . . ? C52 C53 H66 109.2 . . ? C54 C53 H67 109.2 . . ? C52 C53 H67 109.2 . . ? H66 C53 H67 107.9 . . ? C53 C54 C55 116.1(5) . . ? C53 C54 H68 108.3 . . ? C55 C54 H68 108.3 . . ? C53 C54 H69 108.3 . . ? C55 C54 H69 108.2 . . ? H68 C54 H69 107.4 . . ? C56 C55 C54 112.2(4) . . ? C56 C55 H70 109.2 . . ? C54 C55 H70 109.2 . . ? C56 C55 H71 109.2 . . ? C54 C55 H71 109.2 . . ? H70 C55 H71 107.9 . . ? C57 C56 C55 114.3(5) . . ? C57 C56 H72 108.7 . . ? C55 C56 H72 108.7 . . ? C57 C56 H73 108.7 . . ? C55 C56 H73 108.7 . . ? H72 C56 H73 107.6 . . ? C56 C57 C58 114.2(6) . . ? C56 C57 H74 108.7 . . ? C58 C57 H74 108.7 . . ? C56 C57 H75 108.7 . . ? C58 C57 H75 108.7 . . ? H74 C57 H75 107.6 . . ? C57 C58 H76 109.5 . . ? C57 C58 H77 109.5 . . ? H76 C58 H77 109.5 . . ? C57 C58 H78 109.5 . . ? H76 C58 H78 109.5 . . ? H77 C58 H78 109.5 . . ? C59 O3 H79 109.5 . . ? O3 C59 H80 109.5 . . ? O3 C59 H81 109.5 . . ? H80 C59 H81 109.5 . . ? O3 C59 H82 109.5 . . ? H80 C59 H82 109.5 . . ? H81 C59 H82 109.5 . . ? F4 B1 F3 105.3(6) . . ? F4 B1 F1 114.5(7) . . ? F3 B1 F1 109.1(5) . . ? F4 B1 F2 114.2(7) . . ? F3 B1 F2 104.6(6) . . ? F1 B1 F2 108.6(5) . . ? F7 B2 F5 109.1(5) . . ? F7 B2 F6 108.6(5) . . ? F5 B2 F6 110.1(5) . . ? F7 B2 F8 109.9(5) . . ? F5 B2 F8 109.3(5) . . ? F6 B2 F8 109.9(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 C5 N1 C1 C2 1.4(6) . . . . ? Co1 N1 C1 C2 179.6(3) . . . . ? N1 C1 C2 C3 -1.7(6) . . . . ? C1 C2 C3 C4 0.7(6) . . . . ? C2 C3 C4 C5 0.3(6) . . . . ? C1 N1 C5 C4 -0.3(5) . . . . ? Co1 N1 C5 C4 -178.7(3) . . . . ? C1 N1 C5 C6 179.2(3) . . . . ? Co1 N1 C5 C6 0.8(4) . . . . ? C3 C4 C5 N1 -0.5(6) . . . . ? C3 C4 C5 C6 180.0(4) . . . . ? N1 C5 C6 N2 -0.8(5) . . . . ? C4 C5 C6 N2 178.7(4) . . . . ? N1 C5 C6 C7 -179.2(3) . . . . ? C4 C5 C6 C7 0.3(6) . . . . ? N2 C6 C7 C8 -1.1(6) . . . . ? C5 C6 C7 C8 177.2(3) . . . . ? C6 C7 C8 O1 -178.7(3) . . . . ? C6 C7 C8 C9 1.6(6) . . . . ? O1 C8 C9 C10 178.9(4) . . . . ? C7 C8 C9 C10 -1.4(6) . . . . ? C8 C9 C10 N2 0.8(6) . . . . ? C8 C9 C10 C11 -179.2(4) . . . . ? C7 C6 N2 C10 0.4(5) . . . . ? C5 C6 N2 C10 -178.0(3) . . . . ? C7 C6 N2 Co1 178.9(3) . . . . ? C5 C6 N2 Co1 0.5(4) . . . . ? C9 C10 N2 C6 -0.3(5) . . . . ? C11 C10 N2 C6 179.7(3) . . . . ? C9 C10 N2 Co1 -178.8(3) . . . . ? C11 C10 N2 Co1 1.2(4) . . . . ? N2 C10 C11 N3 0.4(5) . . . . ? C9 C10 C11 N3 -179.6(3) . . . . ? N2 C10 C11 C12 -179.2(4) . . . . ? C9 C10 C11 C12 0.8(6) . . . . ? N3 C11 C12 C13 0.8(6) . . . . ? C10 C11 C12 C13 -179.6(4) . . . . ? C11 C12 C13 C14 -0.5(6) . . . . ? C12 C13 C14 C15 0.8(6) . . . . ? C13 C14 C15 N3 -1.5(6) . . . . ? C14 C15 N3 C11 1.8(6) . . . . ? C14 C15 N3 Co1 -177.6(3) . . . . ? C12 C11 N3 C15 -1.5(5) . . . . ? C10 C11 N3 C15 178.9(3) . . . . ? C12 C11 N3 Co1 178.0(3) . . . . ? C10 C11 N3 Co1 -1.6(4) . . . . ? C20 N4 C16 C17 -0.9(6) . . . . ? Co1 N4 C16 C17 177.2(3) . . . . ? N4 C16 C17 C18 0.8(7) . . . . ? C16 C17 C18 C19 -0.1(8) . . . . ? C17 C18 C19 C20 -0.4(8) . . . . ? C16 N4 C20 C19 0.3(6) . . . . ? Co1 N4 C20 C19 -178.1(3) . . . . ? C16 N4 C20 C21 -179.3(3) . . . . ? Co1 N4 C20 C21 2.3(4) . . . . ? C18 C19 C20 N4 0.3(7) . . . . ? C18 C19 C20 C21 179.9(4) . . . . ? N4 C20 C21 N5 3.1(5) . . . . ? C19 C20 C21 N5 -176.5(4) . . . . ? N4 C20 C21 C22 -173.7(4) . . . . ? C19 C20 C21 C22 6.7(7) . . . . ? N5 C21 C22 C23 1.0(6) . . . . ? C20 C21 C22 C23 177.5(4) . . . . ? C21 C22 C23 O2 -178.7(4) . . . . ? C21 C22 C23 C24 -0.7(6) . . . . ? O2 C23 C24 C25 178.0(4) . . . . ? C22 C23 C24 C25 -0.1(7) . . . . ? C23 C24 C25 N5 0.8(6) . . . . ? C23 C24 C25 C26 -177.1(4) . . . . ? C22 C21 N5 C25 -0.3(6) . . . . ? C20 C21 N5 C25 -177.2(3) . . . . ? C22 C21 N5 Co1 169.1(3) . . . . ? C20 C21 N5 Co1 -7.7(4) . . . . ? C24 C25 N5 C21 -0.6(6) . . . . ? C26 C25 N5 C21 177.6(3) . . . . ? C24 C25 N5 Co1 -170.0(3) . . . . ? C26 C25 N5 Co1 8.2(4) . . . . ? N5 C25 C26 N6 -9.5(5) . . . . ? C24 C25 C26 N6 168.6(4) . . . . ? N5 C25 C26 C27 173.3(4) . . . . ? C24 C25 C26 C27 -8.6(7) . . . . ? N6 C26 C27 C28 0.1(7) . . . . ? C25 C26 C27 C28 177.1(4) . . . . ? C26 C27 C28 C29 -2.1(7) . . . . ? C27 C28 C29 C30 3.9(7) . . . . ? C28 C29 C30 N6 -3.7(7) . . . . ? C27 C26 N6 C30 0.1(6) . . . . ? C25 C26 N6 C30 -177.1(3) . . . . ? C27 C26 N6 Co1 -175.9(3) . . . . ? C25 C26 N6 Co1 6.8(4) . . . . ? C29 C30 N6 C26 1.7(6) . . . . ? C29 C30 N6 Co1 177.2(3) . . . . ? C21 N5 Co1 N2 -105.7(18) . . . . ? C25 N5 Co1 N2 63.7(19) . . . . ? C21 N5 Co1 N6 -173.1(3) . . . . ? C25 N5 Co1 N6 -3.7(3) . . . . ? C21 N5 Co1 N4 7.0(3) . . . . ? C25 N5 Co1 N4 176.5(3) . . . . ? C21 N5 Co1 N3 -83.0(3) . . . . ? C25 N5 Co1 N3 86.4(3) . . . . ? C21 N5 Co1 N1 97.6(3) . . . . ? C25 N5 Co1 N1 -92.9(3) . . . . ? C6 N2 Co1 N5 -157.1(17) . . . . ? C10 N2 Co1 N5 21.4(19) . . . . ? C6 N2 Co1 N6 -90.4(3) . . . . ? C10 N2 Co1 N6 88.1(3) . . . . ? C6 N2 Co1 N4 91.0(3) . . . . ? C10 N2 Co1 N4 -90.5(3) . . . . ? C6 N2 Co1 N3 179.9(3) . . . . ? C10 N2 Co1 N3 -1.6(3) . . . . ? C6 N2 Co1 N1 -0.1(3) . . . . ? C10 N2 Co1 N1 178.4(3) . . . . ? C26 N6 Co1 N5 -2.2(3) . . . . ? C30 N6 Co1 N5 -177.8(4) . . . . ? C26 N6 Co1 N2 -178.2(3) . . . . ? C30 N6 Co1 N2 6.2(4) . . . . ? C26 N6 Co1 N4 -1.9(5) . . . . ? C30 N6 Co1 N4 -177.5(3) . . . . ? C26 N6 Co1 N3 -99.8(3) . . . . ? C30 N6 Co1 N3 84.6(3) . . . . ? C26 N6 Co1 N1 103.8(3) . . . . ? C30 N6 Co1 N1 -71.8(3) . . . . ? C20 N4 Co1 N5 -4.8(3) . . . . ? C16 N4 Co1 N5 177.0(3) . . . . ? C20 N4 Co1 N2 171.2(3) . . . . ? C16 N4 Co1 N2 -7.0(4) . . . . ? C20 N4 Co1 N6 -5.1(5) . . . . ? C16 N4 Co1 N6 176.7(3) . . . . ? C20 N4 Co1 N3 92.9(3) . . . . ? C16 N4 Co1 N3 -85.4(3) . . . . ? C20 N4 Co1 N1 -110.5(3) . . . . ? C16 N4 Co1 N1 71.2(3) . . . . ? C15 N3 Co1 N5 2.8(3) . . . . ? C11 N3 Co1 N5 -176.6(2) . . . . ? C15 N3 Co1 N2 -178.8(4) . . . . ? C11 N3 Co1 N2 1.7(2) . . . . ? C15 N3 Co1 N6 81.7(3) . . . . ? C11 N3 Co1 N6 -97.7(3) . . . . ? C15 N3 Co1 N4 -75.9(3) . . . . ? C11 N3 Co1 N4 104.6(3) . . . . ? C15 N3 Co1 N1 -178.8(3) . . . . ? C11 N3 Co1 N1 1.8(4) . . . . ? C1 N1 Co1 N5 -0.4(4) . . . . ? C5 N1 Co1 N5 177.9(2) . . . . ? C1 N1 Co1 N2 -178.6(3) . . . . ? C5 N1 Co1 N2 -0.4(2) . . . . ? C1 N1 Co1 N6 -79.4(3) . . . . ? C5 N1 Co1 N6 98.9(3) . . . . ? C1 N1 Co1 N4 78.9(3) . . . . ? C5 N1 Co1 N4 -102.9(3) . . . . ? C1 N1 Co1 N3 -178.7(3) . . . . ? C5 N1 Co1 N3 -0.5(5) . . . . ? C9 C8 O1 C31 -17.0(6) . . . . ? C7 C8 O1 C31 163.4(4) . . . . ? C8 O1 C31 C32 -167.7(4) . . . . ? O1 C31 C32 C33 177.7(4) . . . . ? C31 C32 C33 C34 -177.4(4) . . . . ? C32 C33 C34 C35 -65.4(6) . . . . ? C33 C34 C35 C36 -175.5(5) . . . . ? C34 C35 C36 C37 176.2(5) . . . . ? C35 C36 C37 C38 179.9(5) . . . . ? C36 C37 C38 C39 173.3(5) . . . . ? C37 C38 C39 C40 -171.4(5) . . . . ? C38 C39 C40 C41 170.1(5) . . . . ? C39 C40 C41 C42 -170.1(4) . . . . ? C40 C41 C42 C43 174.6(5) . . . . ? C41 C42 C43 C44 -176.5(5) . . . . ? C24 C23 O2 C45 -170.7(4) . . . . ? C22 C23 O2 C45 7.3(7) . . . . ? C23 O2 C45 C46 175.3(5) . . . . ? O2 C45 C46 C47 162.2(10) . . . . ? C45 C46 C47 C48 -180.0(8) . . . . ? C46 C47 C48 C49 89.8(12) . . . . ? C47 C48 C49 C50 175.5(6) . . . . ? C48 C49 C50 C51 -177.7(5) . . . . ? C49 C50 C51 C52 177.1(5) . . . . ? C50 C51 C52 C53 -179.9(5) . . . . ? C51 C52 C53 C54 176.2(5) . . . . ? C52 C53 C54 C55 179.4(5) . . . . ? C53 C54 C55 C56 173.0(5) . . . . ? C54 C55 C56 C57 179.6(5) . . . . ? C55 C56 C57 C58 176.4(5) . . . . ? _diffrn_measured_fraction_theta_max 0.863 _diffrn_reflns_theta_full 27.99 _diffrn_measured_fraction_theta_full 0.863 _refine_diff_density_max 1.089 _refine_diff_density_min -1.462 _refine_diff_density_rms 0.084 # Attachment 'LS_10K.cif' data_kazu34 _database_code_depnum_ccdc_archive 'CCDC 698979' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C59 H82 B2 Co F8 N6 O3' _chemical_formula_weight 1155.86 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 ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.897(5) _cell_length_b 16.527(10) _cell_length_c 20.591(12) _cell_angle_alpha 69.685(9) _cell_angle_beta 76.821(11) _cell_angle_gamma 78.979(14) _cell_volume 2744(3) _cell_formula_units_Z 2 _cell_measurement_temperature 10(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.399 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1222 _exptl_absorpt_coefficient_mu 0.392 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 10(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11005 _diffrn_reflns_av_R_equivalents 0.0323 _diffrn_reflns_av_sigmaI/netI 0.1314 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.07 _diffrn_reflns_theta_max 28.36 _reflns_number_total 10016 _reflns_number_gt 5356 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0911P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10016 _refine_ls_number_parameters 716 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1218 _refine_ls_R_factor_gt 0.0639 _refine_ls_wR_factor_ref 0.1691 _refine_ls_wR_factor_gt 0.1491 _refine_ls_goodness_of_fit_ref 0.882 _refine_ls_restrained_S_all 0.882 _refine_ls_shift/su_max 0.025 _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 0.66723(8) 0.03122(4) 0.73338(3) 0.01748(17) Uani 1 1 d . . . N1 N 0.4225(5) 0.0550(2) 0.76843(16) 0.0175(8) Uani 1 1 d . . . N2 N 0.6493(5) -0.0249(2) 0.83254(16) 0.0150(8) Uani 1 1 d . . . N3 N 0.8988(5) -0.0257(2) 0.74186(16) 0.0186(9) Uani 1 1 d . . . N4 N 0.7214(5) 0.1432(2) 0.73039(16) 0.0188(9) Uani 1 1 d . . . N5 N 0.7003(5) 0.0840(2) 0.63722(16) 0.0165(8) Uani 1 1 d . . . N6 N 0.6285(5) -0.0640(2) 0.70443(16) 0.0182(8) Uani 1 1 d . . . C1 C 0.3113(6) 0.0938(3) 0.7316(2) 0.0174(10) Uani 1 1 d . . . H1 H 0.3385 0.1128 0.6817 0.021 Uiso 1 1 calc R . . C2 C 0.1582(6) 0.1082(3) 0.7612(2) 0.0182(10) Uani 1 1 d . . . H2 H 0.0816 0.1378 0.7327 0.022 Uiso 1 1 calc R . . C3 C 0.1193(6) 0.0788(3) 0.8328(2) 0.0186(10) Uani 1 1 d . . . H3 H 0.0147 0.0881 0.8552 0.022 Uiso 1 1 calc R . . C4 C 0.2324(6) 0.0358(3) 0.8720(2) 0.0177(10) Uani 1 1 d . . . H4 H 0.2064 0.0136 0.9218 0.021 Uiso 1 1 calc R . . C5 C 0.3837(6) 0.0249(2) 0.8389(2) 0.0162(10) Uani 1 1 d . . . C6 C 0.5104(5) -0.0210(3) 0.8750(2) 0.0145(9) Uani 1 1 d . . . C7 C 0.4960(5) -0.0614(2) 0.94579(19) 0.0158(10) Uani 1 1 d . . . H5 H 0.3982 -0.0573 0.9756 0.019 Uiso 1 1 calc R . . C8 C 0.6242(6) -0.1078(3) 0.9734(2) 0.0165(10) Uani 1 1 d . . . C9 C 0.7681(6) -0.1104(3) 0.9300(2) 0.0175(10) Uani 1 1 d . . . H6 H 0.8589 -0.1408 0.9484 0.021 Uiso 1 1 calc R . . C10 C 0.7741(5) -0.0672(3) 0.8592(2) 0.0143(9) Uani 1 1 d . . . C11 C 0.9183(6) -0.0686(3) 0.80829(19) 0.0160(10) Uani 1 1 d . . . C12 C 1.0579(6) -0.1100(3) 0.8261(2) 0.0180(10) Uani 1 1 d . . . H7 H 1.0674 -0.1387 0.8740 0.022 Uiso 1 1 calc R . . C13 C 1.1834(6) -0.1094(3) 0.7740(2) 0.0191(10) Uani 1 1 d . . . H8 H 1.2818 -0.1389 0.7847 0.023 Uiso 1 1 calc R . . C14 C 1.1651(6) -0.0653(3) 0.7057(2) 0.0196(10) Uani 1 1 d . . . H9 H 1.2516 -0.0631 0.6685 0.024 Uiso 1 1 calc R . . C15 C 1.0236(6) -0.0250(3) 0.6917(2) 0.0176(10) Uani 1 1 d . . . H10 H 1.0126 0.0050 0.6441 0.021 Uiso 1 1 calc R . . C16 C 0.7264(6) 0.1693(3) 0.7830(2) 0.0197(10) Uani 1 1 d . . . H11 H 0.6909 0.1338 0.8295 0.024 Uiso 1 1 calc R . . C17 C 0.7803(6) 0.2451(3) 0.7742(2) 0.0202(10) Uani 1 1 d . . . H12 H 0.7838 0.2614 0.8137 0.024 Uiso 1 1 calc R . . C18 C 0.8293(6) 0.2972(3) 0.7072(2) 0.0191(10) Uani 1 1 d . . . H13 H 0.8676 0.3503 0.6994 0.023 Uiso 1 1 calc R . . C19 C 0.8222(6) 0.2718(3) 0.6525(2) 0.0199(10) Uani 1 1 d . . . H14 H 0.8551 0.3072 0.6057 0.024 Uiso 1 1 calc R . . C20 C 0.7673(6) 0.1951(3) 0.6646(2) 0.0167(10) Uani 1 1 d . . . C21 C 0.7576(6) 0.1597(3) 0.6106(2) 0.0174(10) Uani 1 1 d . . . C22 C 0.8058(6) 0.1953(3) 0.53997(19) 0.0181(10) Uani 1 1 d . . . H15 H 0.8437 0.2503 0.5212 0.022 Uiso 1 1 calc R . . C23 C 0.7979(5) 0.1495(3) 0.4969(2) 0.0169(10) Uani 1 1 d . . . C24 C 0.7391(5) 0.0716(3) 0.5244(2) 0.0171(10) Uani 1 1 d . . . H16 H 0.7307 0.0404 0.4946 0.021 Uiso 1 1 calc R . . C25 C 0.6930(6) 0.0395(3) 0.5953(2) 0.0187(10) Uani 1 1 d . . . C26 C 0.6420(5) -0.0444(3) 0.6344(2) 0.0169(10) Uani 1 1 d . . . C27 C 0.6103(5) -0.1012(3) 0.6061(2) 0.0182(10) Uani 1 1 d . . . H17 H 0.6163 -0.0856 0.5567 0.022 Uiso 1 1 calc R . . C28 C 0.5699(6) -0.1806(3) 0.6489(2) 0.0203(10) Uani 1 1 d . . . H18 H 0.5497 -0.2214 0.6298 0.024 Uiso 1 1 calc R . . C29 C 0.5590(6) -0.2001(3) 0.7201(2) 0.0190(10) Uani 1 1 d . . . H19 H 0.5314 -0.2550 0.7513 0.023 Uiso 1 1 calc R . . C30 C 0.5880(6) -0.1407(3) 0.7452(2) 0.0194(10) Uani 1 1 d . . . H20 H 0.5788 -0.1546 0.7946 0.023 Uiso 1 1 calc R . . O1 O 0.6024(4) -0.15186(18) 1.04192(13) 0.0182(7) Uani 1 1 d . . . C31 C 0.7126(6) -0.2270(3) 1.06258(19) 0.0196(10) Uani 1 1 d . . . H21 H 0.8105 -0.2095 1.0656 0.024 Uiso 1 1 calc R . . H22 H 0.7364 -0.2579 1.0272 0.024 Uiso 1 1 calc R . . C32 C 0.6458(6) -0.2859(3) 1.13268(19) 0.0182(10) Uani 1 1 d . . . H23 H 0.6982 -0.3458 1.1381 0.022 Uiso 1 1 calc R . . H24 H 0.5341 -0.2864 1.1339 0.022 Uiso 1 1 calc R . . C33 C 0.6620(6) -0.2604(3) 1.19389(19) 0.0204(10) Uani 1 1 d . . . H25 H 0.7716 -0.2521 1.1894 0.025 Uiso 1 1 calc R . . H26 H 0.5971 -0.2042 1.1925 0.025 Uiso 1 1 calc R . . C34 C 0.6141(6) -0.3270(3) 1.26335(19) 0.0198(10) Uani 1 1 d . . . H27 H 0.5047 -0.3356 1.2676 0.024 Uiso 1 1 calc R . . H28 H 0.6793 -0.3831 1.2647 0.024 Uiso 1 1 calc R . . C35 C 0.6288(6) -0.3020(3) 1.32461(19) 0.0197(10) Uani 1 1 d . . . H29 H 0.5652 -0.2454 1.3225 0.024 Uiso 1 1 calc R . . H30 H 0.7386 -0.2944 1.3206 0.024 Uiso 1 1 calc R . . C36 C 0.5786(6) -0.3674(3) 1.39486(19) 0.0197(10) Uani 1 1 d . . . H31 H 0.4710 -0.3780 1.3980 0.024 Uiso 1 1 calc R . . H32 H 0.6468 -0.4231 1.3985 0.024 Uiso 1 1 calc R . . C37 C 0.5849(6) -0.3378(3) 1.45520(19) 0.0193(10) Uani 1 1 d . . . H33 H 0.5186 -0.2814 1.4509 0.023 Uiso 1 1 calc R . . H34 H 0.6931 -0.3285 1.4527 0.023 Uiso 1 1 calc R . . C38 C 0.5312(6) -0.4023(3) 1.52544(19) 0.0184(10) Uani 1 1 d . . . H35 H 0.4259 -0.4146 1.5266 0.022 Uiso 1 1 calc R . . H36 H 0.6019 -0.4575 1.5309 0.022 Uiso 1 1 calc R . . C39 C 0.5270(6) -0.3709(3) 1.58618(19) 0.0208(10) Uani 1 1 d . . . H37 H 0.4476 -0.3195 1.5838 0.025 Uiso 1 1 calc R . . H38 H 0.6292 -0.3526 1.5824 0.025 Uiso 1 1 calc R . . C40 C 0.4897(6) -0.4399(3) 1.65611(19) 0.0206(10) Uani 1 1 d . . . H39 H 0.5620 -0.4936 1.6563 0.025 Uiso 1 1 calc R . . H40 H 0.3828 -0.4535 1.6620 0.025 Uiso 1 1 calc R . . C41 C 0.5019(6) -0.4129(3) 1.71768(19) 0.0207(10) Uani 1 1 d . . . H41 H 0.6076 -0.3972 1.7110 0.025 Uiso 1 1 calc R . . H42 H 0.4266 -0.3607 1.7188 0.025 Uiso 1 1 calc R . . C42 C 0.4706(6) -0.4837(3) 1.78691(19) 0.0208(10) Uani 1 1 d . . . H43 H 0.3621 -0.4962 1.7951 0.025 Uiso 1 1 calc R . . H44 H 0.5403 -0.5373 1.7842 0.025 Uiso 1 1 calc R . . C43 C 0.4941(6) -0.4611(3) 1.84815(19) 0.0190(10) Uani 1 1 d . . . H45 H 0.4235 -0.4080 1.8514 0.023 Uiso 1 1 calc R . . H46 H 0.6024 -0.4482 1.8401 0.023 Uiso 1 1 calc R . . C44 C 0.4633(6) -0.5336(3) 1.9167(2) 0.0240(11) Uani 1 1 d . . . H47 H 0.3534 -0.5423 1.9274 0.036 Uiso 1 1 calc R . . H48 H 0.4886 -0.5183 1.9545 0.036 Uiso 1 1 calc R . . H49 H 0.5281 -0.5873 1.9126 0.036 Uiso 1 1 calc R . . O2 O 0.8481(4) 0.17556(18) 0.42719(13) 0.0194(7) Uani 1 1 d . . . C45 C 0.9435(6) 0.2448(3) 0.40007(19) 0.0194(10) Uani 1 1 d . . . H50 H 1.0228 0.2340 0.4299 0.023 Uiso 1 1 calc R . . H51 H 0.8787 0.3006 0.4003 0.023 Uiso 1 1 calc R . . C46 C 1.0212(6) 0.2496(3) 0.32665(19) 0.0207(10) Uani 1 1 d . . . H52 H 1.0636 0.1900 0.3257 0.025 Uiso 1 1 calc R . . H53 H 1.1100 0.2836 0.3134 0.025 Uiso 1 1 calc R . . C47 C 0.9169(6) 0.2899(3) 0.27252(19) 0.0200(10) Uani 1 1 d . . . H54 H 0.8656 0.3472 0.2762 0.024 Uiso 1 1 calc R . . H55 H 0.8348 0.2524 0.2819 0.024 Uiso 1 1 calc R . . C48 C 1.0080(6) 0.3013(3) 0.19894(19) 0.0194(10) Uani 1 1 d . . . H56 H 1.0916 0.3376 0.1902 0.023 Uiso 1 1 calc R . . H57 H 1.0577 0.2437 0.1953 0.023 Uiso 1 1 calc R . . C49 C 0.9068(6) 0.3434(3) 0.14328(19) 0.0203(10) Uani 1 1 d . . . H58 H 0.8214 0.3079 0.1529 0.024 Uiso 1 1 calc R . . H59 H 0.8595 0.4016 0.1461 0.024 Uiso 1 1 calc R . . C50 C 0.9960(6) 0.3526(3) 0.06973(19) 0.0202(10) Uani 1 1 d . . . H60 H 1.0838 0.3861 0.0609 0.024 Uiso 1 1 calc R . . H61 H 1.0402 0.2941 0.0666 0.024 Uiso 1 1 calc R . . C51 C 0.8987(6) 0.3972(3) 0.01316(19) 0.0190(10) Uani 1 1 d . . . H62 H 0.8095 0.3647 0.0222 0.023 Uiso 1 1 calc R . . H63 H 0.8568 0.4565 0.0151 0.023 Uiso 1 1 calc R . . C52 C 0.9900(6) 0.4033(3) -0.05887(19) 0.0200(10) Uani 1 1 d . . . H64 H 1.0316 0.3438 -0.0602 0.024 Uiso 1 1 calc R . . H65 H 1.0799 0.4350 -0.0670 0.024 Uiso 1 1 calc R . . C53 C 0.9003(5) 0.4477(3) -0.1180(2) 0.0208(10) Uani 1 1 d . . . H66 H 0.8107 0.4162 -0.1106 0.025 Uiso 1 1 calc R . . H67 H 0.8592 0.5076 -0.1175 0.025 Uiso 1 1 calc R . . C54 C 0.9986(5) 0.4515(3) -0.18827(19) 0.0189(10) Uani 1 1 d . . . H68 H 1.0382 0.3913 -0.1885 0.023 Uiso 1 1 calc R . . H69 H 1.0896 0.4815 -0.1946 0.023 Uiso 1 1 calc R . . C55 C 0.9159(6) 0.4970(3) -0.24995(19) 0.0206(10) Uani 1 1 d . . . H70 H 0.8278 0.4655 -0.2451 0.025 Uiso 1 1 calc R . . H71 H 0.8726 0.5565 -0.2490 0.025 Uiso 1 1 calc R . . C56 C 1.0199(6) 0.5026(3) -0.3194(2) 0.0204(10) Uani 1 1 d . . . H72 H 1.0620 0.4430 -0.3202 0.024 Uiso 1 1 calc R . . H73 H 1.1088 0.5332 -0.3236 0.024 Uiso 1 1 calc R . . C57 C 0.9414(6) 0.5487(3) -0.3820(2) 0.0213(10) Uani 1 1 d . . . H74 H 0.8576 0.5156 -0.3798 0.026 Uiso 1 1 calc R . . H75 H 0.8923 0.6068 -0.3793 0.026 Uiso 1 1 calc R . . C58 C 1.0484(6) 0.5598(3) -0.4511(2) 0.0236(11) Uani 1 1 d . . . H76 H 0.9903 0.5921 -0.4894 0.035 Uiso 1 1 calc R . . H77 H 1.0927 0.5026 -0.4556 0.035 Uiso 1 1 calc R . . H78 H 1.1325 0.5921 -0.4537 0.035 Uiso 1 1 calc R . . B1 B 1.2128(7) 0.1497(3) 0.5472(2) 0.0191(12) Uani 1 1 d . . . F1 F 1.3584(3) 0.11282(17) 0.56048(12) 0.0272(7) Uani 1 1 d . . . F2 F 1.1254(3) 0.17317(15) 0.60416(11) 0.0230(6) Uani 1 1 d . . . F3 F 1.2203(3) 0.22238(15) 0.48866(11) 0.0225(6) Uani 1 1 d . . . F4 F 1.1407(3) 0.08991(15) 0.53596(11) 0.0227(6) Uani 1 1 d . . . B2 B 0.8342(7) 0.1899(3) 0.9546(2) 0.0219(12) Uani 1 1 d . . . F5 F 0.8180(3) 0.11215(15) 0.94936(12) 0.0254(6) Uani 1 1 d . . . F6 F 0.8759(3) 0.17818(17) 1.01747(12) 0.0302(7) Uani 1 1 d . . . F7 F 0.6941(3) 0.24343(17) 0.95037(13) 0.0290(7) Uani 1 1 d . . . F8 F 0.9455(3) 0.22976(15) 0.90027(11) 0.0242(6) Uani 1 1 d . . . O3 O 0.4059(4) -0.2284(2) 0.89345(15) 0.0275(8) Uani 1 1 d . . . H79 H 0.3591 -0.2502 0.8737 0.041 Uiso 1 1 calc R . . C59 C 0.5242(7) -0.2896(3) 0.9220(2) 0.0306(12) Uani 1 1 d . . . H80 H 0.4863 -0.3466 0.9443 0.046 Uiso 1 1 calc R . . H81 H 0.5561 -0.2723 0.9573 0.046 Uiso 1 1 calc R . . H82 H 0.6133 -0.2931 0.8846 0.046 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 0.0114(4) 0.0248(3) 0.0123(3) -0.0038(2) 0.0038(2) -0.0043(3) N1 0.009(2) 0.0267(19) 0.0148(16) -0.0069(14) 0.0041(15) -0.0046(18) N2 0.009(2) 0.0164(17) 0.0171(17) -0.0053(14) 0.0013(16) -0.0004(17) N3 0.017(3) 0.0239(18) 0.0128(16) -0.0050(14) 0.0021(16) -0.0056(18) N4 0.013(3) 0.0254(19) 0.0150(16) -0.0037(14) 0.0006(16) -0.0045(18) N5 0.016(3) 0.0119(16) 0.0143(16) 0.0008(13) 0.0010(16) 0.0008(17) N6 0.010(2) 0.0228(18) 0.0173(17) -0.0045(14) 0.0029(16) -0.0019(18) C1 0.016(3) 0.020(2) 0.0139(19) -0.0075(16) 0.0011(19) 0.002(2) C2 0.016(3) 0.020(2) 0.016(2) -0.0034(17) -0.002(2) -0.002(2) C3 0.009(3) 0.023(2) 0.021(2) -0.0088(18) 0.0050(19) -0.002(2) C4 0.014(3) 0.021(2) 0.0136(19) -0.0044(17) 0.0038(19) -0.001(2) C5 0.015(3) 0.0150(19) 0.0162(19) -0.0053(16) 0.0017(19) -0.002(2) C6 0.004(3) 0.019(2) 0.018(2) -0.0076(17) 0.0043(18) -0.001(2) C7 0.012(3) 0.021(2) 0.0159(19) -0.0107(17) 0.0073(18) -0.007(2) C8 0.015(3) 0.019(2) 0.0141(19) -0.0058(16) 0.0033(19) -0.005(2) C9 0.014(3) 0.018(2) 0.018(2) -0.0032(16) 0.0007(19) -0.004(2) C10 0.007(3) 0.018(2) 0.0180(19) -0.0079(16) 0.0032(18) -0.005(2) C11 0.014(3) 0.019(2) 0.0137(18) -0.0040(16) 0.0032(18) -0.009(2) C12 0.018(3) 0.018(2) 0.0151(19) -0.0023(16) -0.0015(19) -0.001(2) C13 0.012(3) 0.023(2) 0.020(2) -0.0055(17) 0.0011(19) -0.004(2) C14 0.013(3) 0.027(2) 0.016(2) -0.0053(17) 0.0046(19) -0.005(2) C15 0.016(3) 0.019(2) 0.0151(19) -0.0051(17) 0.0026(19) -0.004(2) C16 0.013(3) 0.027(2) 0.015(2) -0.0054(17) 0.0042(19) -0.002(2) C17 0.014(3) 0.031(2) 0.016(2) -0.0110(18) -0.0006(19) -0.001(2) C18 0.011(3) 0.021(2) 0.023(2) -0.0066(17) 0.0017(19) -0.003(2) C19 0.013(3) 0.025(2) 0.0161(19) -0.0042(17) 0.0036(19) -0.002(2) C20 0.009(3) 0.022(2) 0.0141(19) -0.0048(16) 0.0020(18) 0.002(2) C21 0.008(3) 0.024(2) 0.0158(19) -0.0044(17) 0.0022(18) 0.000(2) C22 0.011(3) 0.023(2) 0.0153(19) -0.0026(17) 0.0051(18) -0.005(2) C23 0.007(3) 0.023(2) 0.0151(19) -0.0023(17) 0.0026(18) 0.000(2) C24 0.004(3) 0.031(2) 0.0140(19) -0.0079(17) 0.0021(18) 0.002(2) C25 0.009(3) 0.027(2) 0.017(2) -0.0048(17) 0.0001(19) 0.000(2) C26 0.004(3) 0.027(2) 0.0151(19) -0.0059(17) 0.0028(18) 0.001(2) C27 0.004(3) 0.029(2) 0.0156(19) -0.0054(18) 0.0049(18) 0.001(2) C28 0.012(3) 0.029(2) 0.020(2) -0.0114(18) 0.0037(19) -0.004(2) C29 0.010(3) 0.021(2) 0.019(2) -0.0019(17) 0.0052(19) -0.002(2) C30 0.010(3) 0.028(2) 0.0142(19) -0.0037(17) 0.0011(18) 0.000(2) O1 0.012(2) 0.0267(15) 0.0096(12) -0.0013(11) 0.0037(12) -0.0033(15) C31 0.015(3) 0.024(2) 0.0133(19) -0.0008(17) 0.0010(19) -0.002(2) C32 0.010(3) 0.024(2) 0.0159(19) -0.0032(17) 0.0020(18) -0.002(2) C33 0.016(3) 0.025(2) 0.017(2) -0.0033(17) -0.0017(19) -0.003(2) C34 0.017(3) 0.022(2) 0.016(2) -0.0020(17) 0.0024(19) -0.006(2) C35 0.011(3) 0.029(2) 0.017(2) -0.0068(18) 0.0040(19) -0.006(2) C36 0.014(3) 0.025(2) 0.015(2) -0.0035(17) 0.0027(19) -0.005(2) C37 0.016(3) 0.022(2) 0.018(2) -0.0047(17) 0.0015(19) -0.005(2) C38 0.012(3) 0.024(2) 0.0151(19) -0.0035(17) 0.0025(18) -0.003(2) C39 0.016(3) 0.028(2) 0.017(2) -0.0061(18) 0.0039(19) -0.009(2) C40 0.017(3) 0.026(2) 0.016(2) -0.0039(17) 0.0005(19) -0.004(2) C41 0.015(3) 0.029(2) 0.017(2) -0.0063(18) 0.0032(19) -0.006(2) C42 0.013(3) 0.033(2) 0.015(2) -0.0063(18) 0.0025(19) -0.006(2) C43 0.012(3) 0.029(2) 0.0150(19) -0.0069(17) 0.0053(18) -0.008(2) C44 0.019(3) 0.035(2) 0.015(2) -0.0061(18) 0.003(2) -0.004(2) O2 0.015(2) 0.0265(15) 0.0124(13) -0.0040(12) 0.0066(13) -0.0081(15) C45 0.019(3) 0.025(2) 0.0144(19) -0.0053(17) 0.0020(19) -0.012(2) C46 0.019(3) 0.024(2) 0.0147(19) -0.0035(17) 0.0038(19) -0.005(2) C47 0.017(3) 0.025(2) 0.0129(19) -0.0031(17) 0.0047(19) -0.005(2) C48 0.014(3) 0.026(2) 0.016(2) -0.0055(17) 0.0029(19) -0.004(2) C49 0.018(3) 0.028(2) 0.0125(19) -0.0056(17) 0.0044(19) -0.007(2) C50 0.013(3) 0.028(2) 0.0151(19) -0.0050(17) 0.0046(19) -0.003(2) C51 0.012(3) 0.027(2) 0.0146(19) -0.0042(17) 0.0038(18) -0.007(2) C52 0.016(3) 0.025(2) 0.0147(19) -0.0041(17) 0.0029(19) -0.005(2) C53 0.010(3) 0.029(2) 0.018(2) -0.0042(18) 0.0066(19) -0.006(2) C54 0.011(3) 0.028(2) 0.017(2) -0.0075(17) 0.0013(19) -0.005(2) C55 0.015(3) 0.026(2) 0.016(2) -0.0040(17) 0.0028(19) -0.005(2) C56 0.012(3) 0.027(2) 0.018(2) -0.0073(18) 0.0066(19) -0.005(2) C57 0.015(3) 0.029(2) 0.017(2) -0.0063(18) 0.0044(19) -0.007(2) C58 0.021(3) 0.033(2) 0.017(2) -0.0080(18) 0.001(2) -0.006(2) B1 0.016(4) 0.024(2) 0.017(2) -0.009(2) -0.001(2) 0.000(3) F1 0.0104(18) 0.0449(16) 0.0204(12) -0.0100(11) 0.0026(12) 0.0033(15) F2 0.0126(17) 0.0342(14) 0.0178(12) -0.0080(10) 0.0034(11) -0.0002(13) F3 0.0189(18) 0.0298(13) 0.0156(11) -0.0042(10) 0.0023(11) -0.0074(13) F4 0.0162(18) 0.0299(13) 0.0187(12) -0.0085(10) 0.0066(11) -0.0053(13) B2 0.013(4) 0.033(3) 0.015(2) -0.006(2) 0.003(2) -0.002(3) F5 0.0151(19) 0.0314(14) 0.0248(13) -0.0110(11) 0.0114(12) -0.0055(13) F6 0.023(2) 0.0454(16) 0.0157(12) -0.0043(11) -0.0008(12) -0.0028(15) F7 0.0166(19) 0.0386(15) 0.0295(14) -0.0110(12) 0.0003(13) -0.0029(15) F8 0.0164(18) 0.0353(14) 0.0167(11) -0.0055(10) 0.0055(11) -0.0087(13) O3 0.023(2) 0.0385(18) 0.0183(15) -0.0054(13) 0.0002(15) -0.0077(18) C59 0.030(4) 0.036(3) 0.022(2) -0.005(2) -0.004(2) -0.004(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 N5 1.844(3) . ? Co1 N2 1.910(3) . ? Co1 N6 1.976(3) . ? Co1 N4 1.977(4) . ? Co1 N3 2.114(4) . ? Co1 N1 2.137(4) . ? N1 C1 1.314(6) . ? N1 C5 1.344(5) . ? N2 C10 1.318(6) . ? N2 C6 1.346(6) . ? N3 C15 1.332(6) . ? N3 C11 1.339(5) . ? N4 C16 1.309(5) . ? N4 C20 1.346(5) . ? N5 C21 1.329(5) . ? N5 C25 1.331(5) . ? N6 C30 1.319(5) . ? N6 C26 1.346(5) . ? C1 C2 1.372(7) . ? C1 H1 0.9500 . ? C2 C3 1.366(5) . ? C2 H2 0.9500 . ? C3 C4 1.365(6) . ? C3 H3 0.9500 . ? C4 C5 1.373(6) . ? C4 H4 0.9500 . ? C5 C6 1.435(6) . ? C6 C7 1.364(5) . ? C7 C8 1.367(6) . ? C7 H5 0.9500 . ? C8 O1 1.332(4) . ? C8 C9 1.387(6) . ? C9 C10 1.377(5) . ? C9 H6 0.9500 . ? C10 C11 1.461(6) . ? C11 C12 1.361(6) . ? C12 C13 1.360(6) . ? C12 H7 0.9500 . ? C13 C14 1.373(5) . ? C13 H8 0.9500 . ? C14 C15 1.350(7) . ? C14 H9 0.9500 . ? C15 H10 0.9500 . ? C16 C17 1.366(6) . ? C16 H11 0.9500 . ? C17 C18 1.371(5) . ? C17 H12 0.9500 . ? C18 C19 1.349(6) . ? C18 H13 0.9500 . ? C19 C20 1.367(6) . ? C19 H14 0.9500 . ? C20 C21 1.452(5) . ? C21 C22 1.364(5) . ? C22 C23 1.372(6) . ? C22 H15 0.9500 . ? C23 O2 1.340(5) . ? C23 C24 1.367(6) . ? C24 C25 1.361(5) . ? C24 H16 0.9500 . ? C25 C26 1.442(6) . ? C26 C27 1.362(6) . ? C27 C28 1.364(6) . ? C27 H17 0.9500 . ? C28 C29 1.372(5) . ? C28 H18 0.9500 . ? C29 C30 1.345(6) . ? C29 H19 0.9500 . ? C30 H20 0.9500 . ? O1 C31 1.430(5) . ? C31 C32 1.496(5) . ? C31 H21 0.9900 . ? C31 H22 0.9900 . ? C32 C33 1.504(5) . ? C32 H23 0.9900 . ? C32 H24 0.9900 . ? C33 C34 1.499(5) . ? C33 H25 0.9900 . ? C33 H26 0.9900 . ? C34 C35 1.495(5) . ? C34 H27 0.9900 . ? C34 H28 0.9900 . ? C35 C36 1.505(5) . ? C35 H29 0.9900 . ? C35 H30 0.9900 . ? C36 C37 1.501(5) . ? C36 H31 0.9900 . ? C36 H32 0.9900 . ? C37 C38 1.506(5) . ? C37 H33 0.9900 . ? C37 H34 0.9900 . ? C38 C39 1.503(5) . ? C38 H35 0.9900 . ? C38 H36 0.9900 . ? C39 C40 1.507(5) . ? C39 H37 0.9900 . ? C39 H38 0.9900 . ? C40 C41 1.514(5) . ? C40 H39 0.9900 . ? C40 H40 0.9900 . ? C41 C42 1.505(5) . ? C41 H41 0.9900 . ? C41 H42 0.9900 . ? C42 C43 1.501(5) . ? C42 H43 0.9900 . ? C42 H44 0.9900 . ? C43 C44 1.509(5) . ? C43 H45 0.9900 . ? C43 H46 0.9900 . ? C44 H47 0.9800 . ? C44 H48 0.9800 . ? C44 H49 0.9800 . ? O2 C45 1.433(5) . ? C45 C46 1.494(5) . ? C45 H50 0.9900 . ? C45 H51 0.9900 . ? C46 C47 1.506(6) . ? C46 H52 0.9900 . ? C46 H53 0.9900 . ? C47 C48 1.513(5) . ? C47 H54 0.9900 . ? C47 H55 0.9900 . ? C48 C49 1.512(6) . ? C48 H56 0.9900 . ? C48 H57 0.9900 . ? C49 C50 1.511(5) . ? C49 H58 0.9900 . ? C49 H59 0.9900 . ? C50 C51 1.506(6) . ? C50 H60 0.9900 . ? C50 H61 0.9900 . ? C51 C52 1.500(6) . ? C51 H62 0.9900 . ? C51 H63 0.9900 . ? C52 C53 1.502(6) . ? C52 H64 0.9900 . ? C52 H65 0.9900 . ? C53 C54 1.498(6) . ? C53 H66 0.9900 . ? C53 H67 0.9900 . ? C54 C55 1.507(5) . ? C54 H68 0.9900 . ? C54 H69 0.9900 . ? C55 C56 1.499(6) . ? C55 H70 0.9900 . ? C55 H71 0.9900 . ? C56 C57 1.501(6) . ? C56 H72 0.9900 . ? C56 H73 0.9900 . ? C57 C58 1.495(6) . ? C57 H74 0.9900 . ? C57 H75 0.9900 . ? C58 H76 0.9800 . ? C58 H77 0.9800 . ? C58 H78 0.9800 . ? B1 F1 1.367(6) . ? B1 F3 1.373(5) . ? B1 F4 1.382(5) . ? B1 F2 1.384(6) . ? B2 F5 1.364(6) . ? B2 F6 1.366(5) . ? B2 F8 1.379(6) . ? B2 F7 1.385(7) . ? O3 C59 1.392(6) . ? O3 H79 0.8400 . ? C59 H80 0.9800 . ? C59 H81 0.9800 . ? C59 H82 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 N5 Co1 N2 175.77(18) . . ? N5 Co1 N6 80.87(14) . . ? N2 Co1 N6 99.99(14) . . ? N5 Co1 N4 81.34(14) . . ? N2 Co1 N4 97.67(13) . . ? N6 Co1 N4 162.17(13) . . ? N5 Co1 N3 97.19(15) . . ? N2 Co1 N3 78.67(15) . . ? N6 Co1 N3 91.18(15) . . ? N4 Co1 N3 89.92(15) . . ? N5 Co1 N1 106.02(15) . . ? N2 Co1 N1 78.17(15) . . ? N6 Co1 N1 88.75(15) . . ? N4 Co1 N1 97.25(15) . . ? N3 Co1 N1 156.47(13) . . ? C1 N1 C5 118.4(4) . . ? C1 N1 Co1 129.5(3) . . ? C5 N1 Co1 112.1(3) . . ? C10 N2 C6 120.2(3) . . ? C10 N2 Co1 119.5(3) . . ? C6 N2 Co1 120.3(3) . . ? C15 N3 C11 117.1(4) . . ? C15 N3 Co1 129.7(3) . . ? C11 N3 Co1 113.2(3) . . ? C16 N4 C20 118.1(4) . . ? C16 N4 Co1 128.5(3) . . ? C20 N4 Co1 113.2(3) . . ? C21 N5 C25 120.3(3) . . ? C21 N5 Co1 119.1(3) . . ? C25 N5 Co1 119.6(3) . . ? C30 N6 C26 118.4(4) . . ? C30 N6 Co1 127.8(3) . . ? C26 N6 Co1 113.7(3) . . ? N1 C1 C2 123.6(4) . . ? N1 C1 H1 118.2 . . ? C2 C1 H1 118.2 . . ? C3 C2 C1 117.9(4) . . ? C3 C2 H2 121.0 . . ? C1 C2 H2 121.0 . . ? C4 C3 C2 119.4(4) . . ? C4 C3 H3 120.3 . . ? C2 C3 H3 120.3 . . ? C3 C4 C5 119.6(4) . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.2 . . ? N1 C5 C4 121.1(4) . . ? N1 C5 C6 114.9(4) . . ? C4 C5 C6 123.9(4) . . ? N2 C6 C7 120.7(4) . . ? N2 C6 C5 114.4(3) . . ? C7 C6 C5 124.8(4) . . ? C6 C7 C8 119.2(4) . . ? C6 C7 H5 120.4 . . ? C8 C7 H5 120.4 . . ? O1 C8 C7 117.2(4) . . ? O1 C8 C9 122.7(4) . . ? C7 C8 C9 120.1(4) . . ? C10 C9 C8 117.4(4) . . ? C10 C9 H6 121.3 . . ? C8 C9 H6 121.3 . . ? N2 C10 C9 122.2(4) . . ? N2 C10 C11 115.7(4) . . ? C9 C10 C11 122.1(4) . . ? N3 C11 C12 123.2(4) . . ? N3 C11 C10 113.0(4) . . ? C12 C11 C10 123.8(4) . . ? C13 C12 C11 118.7(4) . . ? C13 C12 H7 120.6 . . ? C11 C12 H7 120.6 . . ? C12 C13 C14 118.7(5) . . ? C12 C13 H8 120.7 . . ? C14 C13 H8 120.7 . . ? C15 C14 C13 119.6(4) . . ? C15 C14 H9 120.2 . . ? C13 C14 H9 120.2 . . ? N3 C15 C14 122.6(4) . . ? N3 C15 H10 118.7 . . ? C14 C15 H10 118.7 . . ? N4 C16 C17 123.1(4) . . ? N4 C16 H11 118.5 . . ? C17 C16 H11 118.5 . . ? C16 C17 C18 118.7(4) . . ? C16 C17 H12 120.7 . . ? C18 C17 H12 120.7 . . ? C19 C18 C17 118.8(4) . . ? C19 C18 H13 120.6 . . ? C17 C18 H13 120.6 . . ? C18 C19 C20 119.8(4) . . ? C18 C19 H14 120.1 . . ? C20 C19 H14 120.1 . . ? N4 C20 C19 121.5(4) . . ? N4 C20 C21 113.4(4) . . ? C19 C20 C21 125.1(4) . . ? N5 C21 C22 121.5(4) . . ? N5 C21 C20 112.4(3) . . ? C22 C21 C20 126.1(4) . . ? C21 C22 C23 118.0(4) . . ? C21 C22 H15 121.0 . . ? C23 C22 H15 121.0 . . ? O2 C23 C24 115.9(4) . . ? O2 C23 C22 123.8(4) . . ? C24 C23 C22 120.3(4) . . ? C25 C24 C23 118.7(4) . . ? C25 C24 H16 120.7 . . ? C23 C24 H16 120.7 . . ? N5 C25 C24 121.1(4) . . ? N5 C25 C26 112.1(3) . . ? C24 C25 C26 126.7(4) . . ? N6 C26 C27 121.0(4) . . ? N6 C26 C25 113.3(4) . . ? C27 C26 C25 125.6(4) . . ? C26 C27 C28 119.8(4) . . ? C26 C27 H17 120.1 . . ? C28 C27 H17 120.1 . . ? C27 C28 C29 118.4(4) . . ? C27 C28 H18 120.8 . . ? C29 C28 H18 120.8 . . ? C30 C29 C28 119.2(4) . . ? C30 C29 H19 120.4 . . ? C28 C29 H19 120.4 . . ? N6 C30 C29 123.1(4) . . ? N6 C30 H20 118.5 . . ? C29 C30 H20 118.5 . . ? C8 O1 C31 115.0(3) . . ? O1 C31 C32 109.0(4) . . ? O1 C31 H21 109.9 . . ? C32 C31 H21 109.9 . . ? O1 C31 H22 109.9 . . ? C32 C31 H22 109.9 . . ? H21 C31 H22 108.3 . . ? C31 C32 C33 113.9(3) . . ? C31 C32 H23 108.8 . . ? C33 C32 H23 108.8 . . ? C31 C32 H24 108.8 . . ? C33 C32 H24 108.8 . . ? H23 C32 H24 107.7 . . ? C34 C33 C32 112.6(3) . . ? C34 C33 H25 109.1 . . ? C32 C33 H25 109.1 . . ? C34 C33 H26 109.1 . . ? C32 C33 H26 109.1 . . ? H25 C33 H26 107.8 . . ? C35 C34 C33 113.0(3) . . ? C35 C34 H27 109.0 . . ? C33 C34 H27 109.0 . . ? C35 C34 H28 109.0 . . ? C33 C34 H28 109.0 . . ? H27 C34 H28 107.8 . . ? C34 C35 C36 113.8(3) . . ? C34 C35 H29 108.8 . . ? C36 C35 H29 108.8 . . ? C34 C35 H30 108.8 . . ? C36 C35 H30 108.8 . . ? H29 C35 H30 107.7 . . ? C37 C36 C35 112.4(3) . . ? C37 C36 H31 109.1 . . ? C35 C36 H31 109.1 . . ? C37 C36 H32 109.1 . . ? C35 C36 H32 109.1 . . ? H31 C36 H32 107.9 . . ? C36 C37 C38 112.4(3) . . ? C36 C37 H33 109.1 . . ? C38 C37 H33 109.1 . . ? C36 C37 H34 109.1 . . ? C38 C37 H34 109.1 . . ? H33 C37 H34 107.9 . . ? C39 C38 C37 112.9(3) . . ? C39 C38 H35 109.0 . . ? C37 C38 H35 109.0 . . ? C39 C38 H36 109.0 . . ? C37 C38 H36 109.0 . . ? H35 C38 H36 107.8 . . ? C38 C39 C40 112.1(3) . . ? C38 C39 H37 109.2 . . ? C40 C39 H37 109.2 . . ? C38 C39 H38 109.2 . . ? C40 C39 H38 109.2 . . ? H37 C39 H38 107.9 . . ? C39 C40 C41 112.9(3) . . ? C39 C40 H39 109.0 . . ? C41 C40 H39 109.0 . . ? C39 C40 H40 109.0 . . ? C41 C40 H40 109.0 . . ? H39 C40 H40 107.8 . . ? C42 C41 C40 112.4(3) . . ? C42 C41 H41 109.1 . . ? C40 C41 H41 109.1 . . ? C42 C41 H42 109.1 . . ? C40 C41 H42 109.1 . . ? H41 C41 H42 107.9 . . ? C43 C42 C41 113.3(3) . . ? C43 C42 H43 108.9 . . ? C41 C42 H43 108.9 . . ? C43 C42 H44 108.9 . . ? C41 C42 H44 108.9 . . ? H43 C42 H44 107.7 . . ? C42 C43 C44 112.1(3) . . ? C42 C43 H45 109.2 . . ? C44 C43 H45 109.2 . . ? C42 C43 H46 109.2 . . ? C44 C43 H46 109.2 . . ? H45 C43 H46 107.9 . . ? C43 C44 H47 109.5 . . ? C43 C44 H48 109.5 . . ? H47 C44 H48 109.5 . . ? C43 C44 H49 109.5 . . ? H47 C44 H49 109.5 . . ? H48 C44 H49 109.5 . . ? C23 O2 C45 116.4(3) . . ? O2 C45 C46 108.7(3) . . ? O2 C45 H50 109.9 . . ? C46 C45 H50 109.9 . . ? O2 C45 H51 109.9 . . ? C46 C45 H51 109.9 . . ? H50 C45 H51 108.3 . . ? C45 C46 C47 114.5(4) . . ? C45 C46 H52 108.6 . . ? C47 C46 H52 108.6 . . ? C45 C46 H53 108.6 . . ? C47 C46 H53 108.6 . . ? H52 C46 H53 107.6 . . ? C46 C47 C48 111.2(4) . . ? C46 C47 H54 109.4 . . ? C48 C47 H54 109.4 . . ? C46 C47 H55 109.4 . . ? C48 C47 H55 109.4 . . ? H54 C47 H55 108.0 . . ? C49 C48 C47 112.4(4) . . ? C49 C48 H56 109.1 . . ? C47 C48 H56 109.1 . . ? C49 C48 H57 109.1 . . ? C47 C48 H57 109.1 . . ? H56 C48 H57 107.9 . . ? C50 C49 C48 112.8(4) . . ? C50 C49 H58 109.0 . . ? C48 C49 H58 109.0 . . ? C50 C49 H59 109.0 . . ? C48 C49 H59 109.0 . . ? H58 C49 H59 107.8 . . ? C51 C50 C49 113.7(4) . . ? C51 C50 H60 108.8 . . ? C49 C50 H60 108.8 . . ? C51 C50 H61 108.8 . . ? C49 C50 H61 108.8 . . ? H60 C50 H61 107.7 . . ? C52 C51 C50 112.2(4) . . ? C52 C51 H62 109.2 . . ? C50 C51 H62 109.2 . . ? C52 C51 H63 109.2 . . ? C50 C51 H63 109.2 . . ? H62 C51 H63 107.9 . . ? C51 C52 C53 115.0(4) . . ? C51 C52 H64 108.5 . . ? C53 C52 H64 108.5 . . ? C51 C52 H65 108.5 . . ? C53 C52 H65 108.5 . . ? H64 C52 H65 107.5 . . ? C54 C53 C52 112.1(4) . . ? C54 C53 H66 109.2 . . ? C52 C53 H66 109.2 . . ? C54 C53 H67 109.2 . . ? C52 C53 H67 109.2 . . ? H66 C53 H67 107.9 . . ? C53 C54 C55 114.7(4) . . ? C53 C54 H68 108.6 . . ? C55 C54 H68 108.6 . . ? C53 C54 H69 108.6 . . ? C55 C54 H69 108.6 . . ? H68 C54 H69 107.6 . . ? C56 C55 C54 113.0(4) . . ? C56 C55 H70 109.0 . . ? C54 C55 H70 109.0 . . ? C56 C55 H71 109.0 . . ? C54 C55 H71 109.0 . . ? H70 C55 H71 107.8 . . ? C55 C56 C57 114.3(4) . . ? C55 C56 H72 108.7 . . ? C57 C56 H72 108.7 . . ? C55 C56 H73 108.7 . . ? C57 C56 H73 108.7 . . ? H72 C56 H73 107.6 . . ? C58 C57 C56 114.0(4) . . ? C58 C57 H74 108.8 . . ? C56 C57 H74 108.8 . . ? C58 C57 H75 108.8 . . ? C56 C57 H75 108.8 . . ? H74 C57 H75 107.6 . . ? C57 C58 H76 109.5 . . ? C57 C58 H77 109.5 . . ? H76 C58 H77 109.5 . . ? C57 C58 H78 109.5 . . ? H76 C58 H78 109.5 . . ? H77 C58 H78 109.5 . . ? F1 B1 F3 110.9(4) . . ? F1 B1 F4 109.0(4) . . ? F3 B1 F4 109.1(3) . . ? F1 B1 F2 110.0(3) . . ? F3 B1 F2 108.9(4) . . ? F4 B1 F2 108.9(4) . . ? F5 B2 F6 110.5(4) . . ? F5 B2 F8 110.0(4) . . ? F6 B2 F8 109.5(4) . . ? F5 B2 F7 109.4(4) . . ? F6 B2 F7 108.8(4) . . ? F8 B2 F7 108.6(4) . . ? C59 O3 H79 109.5 . . ? O3 C59 H80 109.5 . . ? O3 C59 H81 109.5 . . ? H80 C59 H81 109.5 . . ? O3 C59 H82 109.5 . . ? H80 C59 H82 109.5 . . ? H81 C59 H82 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 N5 Co1 N1 C1 4.0(4) . . . . ? N2 Co1 N1 C1 -176.6(4) . . . . ? N6 Co1 N1 C1 -76.1(4) . . . . ? N4 Co1 N1 C1 87.1(4) . . . . ? N3 Co1 N1 C1 -166.2(3) . . . . ? N5 Co1 N1 C5 -175.7(3) . . . . ? N2 Co1 N1 C5 3.7(3) . . . . ? N6 Co1 N1 C5 104.2(3) . . . . ? N4 Co1 N1 C5 -92.7(3) . . . . ? N3 Co1 N1 C5 14.1(5) . . . . ? N5 Co1 N2 C10 -11(2) . . . . ? N6 Co1 N2 C10 90.6(3) . . . . ? N4 Co1 N2 C10 -86.9(3) . . . . ? N3 Co1 N2 C10 1.4(3) . . . . ? N1 Co1 N2 C10 177.2(3) . . . . ? N5 Co1 N2 C6 168.8(18) . . . . ? N6 Co1 N2 C6 -89.7(3) . . . . ? N4 Co1 N2 C6 92.7(3) . . . . ? N3 Co1 N2 C6 -178.9(3) . . . . ? N1 Co1 N2 C6 -3.1(3) . . . . ? N5 Co1 N3 C15 -2.6(4) . . . . ? N2 Co1 N3 C15 178.3(4) . . . . ? N6 Co1 N3 C15 78.4(4) . . . . ? N4 Co1 N3 C15 -83.8(3) . . . . ? N1 Co1 N3 C15 167.9(3) . . . . ? N5 Co1 N3 C11 177.8(3) . . . . ? N2 Co1 N3 C11 -1.3(3) . . . . ? N6 Co1 N3 C11 -101.3(3) . . . . ? N4 Co1 N3 C11 96.5(3) . . . . ? N1 Co1 N3 C11 -11.7(5) . . . . ? N5 Co1 N4 C16 178.5(4) . . . . ? N2 Co1 N4 C16 -5.6(4) . . . . ? N6 Co1 N4 C16 -177.8(5) . . . . ? N3 Co1 N4 C16 -84.2(4) . . . . ? N1 Co1 N4 C16 73.3(4) . . . . ? N5 Co1 N4 C20 -5.9(3) . . . . ? N2 Co1 N4 C20 169.9(3) . . . . ? N6 Co1 N4 C20 -2.2(7) . . . . ? N3 Co1 N4 C20 91.4(3) . . . . ? N1 Co1 N4 C20 -111.1(3) . . . . ? N2 Co1 N5 C21 -69(2) . . . . ? N6 Co1 N5 C21 -171.4(4) . . . . ? N4 Co1 N5 C21 7.5(3) . . . . ? N3 Co1 N5 C21 -81.3(4) . . . . ? N1 Co1 N5 C21 102.6(4) . . . . ? N2 Co1 N5 C25 99.0(19) . . . . ? N6 Co1 N5 C25 -3.2(4) . . . . ? N4 Co1 N5 C25 175.7(4) . . . . ? N3 Co1 N5 C25 86.9(4) . . . . ? N1 Co1 N5 C25 -89.2(4) . . . . ? N5 Co1 N6 C30 -178.8(4) . . . . ? N2 Co1 N6 C30 5.4(4) . . . . ? N4 Co1 N6 C30 177.5(5) . . . . ? N3 Co1 N6 C30 84.1(4) . . . . ? N1 Co1 N6 C30 -72.3(4) . . . . ? N5 Co1 N6 C26 -0.9(3) . . . . ? N2 Co1 N6 C26 -176.7(3) . . . . ? N4 Co1 N6 C26 -4.6(7) . . . . ? N3 Co1 N6 C26 -98.0(3) . . . . ? N1 Co1 N6 C26 105.6(3) . . . . ? C5 N1 C1 C2 2.7(6) . . . . ? Co1 N1 C1 C2 -177.1(3) . . . . ? N1 C1 C2 C3 -1.6(6) . . . . ? C1 C2 C3 C4 -0.7(6) . . . . ? C2 C3 C4 C5 1.7(6) . . . . ? C1 N1 C5 C4 -1.5(6) . . . . ? Co1 N1 C5 C4 178.3(3) . . . . ? C1 N1 C5 C6 176.5(3) . . . . ? Co1 N1 C5 C6 -3.7(4) . . . . ? C3 C4 C5 N1 -0.7(6) . . . . ? C3 C4 C5 C6 -178.5(4) . . . . ? C10 N2 C6 C7 -0.8(6) . . . . ? Co1 N2 C6 C7 179.5(3) . . . . ? C10 N2 C6 C5 -178.3(3) . . . . ? Co1 N2 C6 C5 2.1(5) . . . . ? N1 C5 C6 N2 1.4(5) . . . . ? C4 C5 C6 N2 179.3(4) . . . . ? N1 C5 C6 C7 -175.9(4) . . . . ? C4 C5 C6 C7 2.0(6) . . . . ? N2 C6 C7 C8 -1.4(6) . . . . ? C5 C6 C7 C8 175.8(4) . . . . ? C6 C7 C8 O1 -174.7(3) . . . . ? C6 C7 C8 C9 2.8(6) . . . . ? O1 C8 C9 C10 175.4(3) . . . . ? C7 C8 C9 C10 -2.0(6) . . . . ? C6 N2 C10 C9 1.7(6) . . . . ? Co1 N2 C10 C9 -178.7(3) . . . . ? C6 N2 C10 C11 179.0(3) . . . . ? Co1 N2 C10 C11 -1.3(4) . . . . ? C8 C9 C10 N2 -0.3(6) . . . . ? C8 C9 C10 C11 -177.4(4) . . . . ? C15 N3 C11 C12 0.6(6) . . . . ? Co1 N3 C11 C12 -179.7(3) . . . . ? C15 N3 C11 C10 -178.7(3) . . . . ? Co1 N3 C11 C10 1.0(4) . . . . ? N2 C10 C11 N3 0.1(5) . . . . ? C9 C10 C11 N3 177.5(3) . . . . ? N2 C10 C11 C12 -179.2(4) . . . . ? C9 C10 C11 C12 -1.8(6) . . . . ? N3 C11 C12 C13 -1.4(6) . . . . ? C10 C11 C12 C13 177.8(4) . . . . ? C11 C12 C13 C14 1.6(6) . . . . ? C12 C13 C14 C15 -1.1(6) . . . . ? C11 N3 C15 C14 0.0(6) . . . . ? Co1 N3 C15 C14 -179.6(3) . . . . ? C13 C14 C15 N3 0.3(6) . . . . ? C20 N4 C16 C17 -2.0(7) . . . . ? Co1 N4 C16 C17 173.4(4) . . . . ? N4 C16 C17 C18 1.0(7) . . . . ? C16 C17 C18 C19 0.1(7) . . . . ? C17 C18 C19 C20 -0.3(7) . . . . ? C16 N4 C20 C19 1.8(7) . . . . ? Co1 N4 C20 C19 -174.3(4) . . . . ? C16 N4 C20 C21 179.7(4) . . . . ? Co1 N4 C20 C21 3.6(5) . . . . ? C18 C19 C20 N4 -0.7(7) . . . . ? C18 C19 C20 C21 -178.4(5) . . . . ? C25 N5 C21 C22 2.1(7) . . . . ? Co1 N5 C21 C22 170.2(4) . . . . ? C25 N5 C21 C20 -175.5(4) . . . . ? Co1 N5 C21 C20 -7.4(5) . . . . ? N4 C20 C21 N5 2.0(6) . . . . ? C19 C20 C21 N5 179.8(4) . . . . ? N4 C20 C21 C22 -175.5(5) . . . . ? C19 C20 C21 C22 2.3(8) . . . . ? N5 C21 C22 C23 -1.9(7) . . . . ? C20 C21 C22 C23 175.3(5) . . . . ? C21 C22 C23 O2 -176.8(4) . . . . ? C21 C22 C23 C24 1.8(7) . . . . ? O2 C23 C24 C25 176.9(4) . . . . ? C22 C23 C24 C25 -1.8(7) . . . . ? C21 N5 C25 C24 -2.1(7) . . . . ? Co1 N5 C25 C24 -170.1(4) . . . . ? C21 N5 C25 C26 174.3(4) . . . . ? Co1 N5 C25 C26 6.3(5) . . . . ? C23 C24 C25 N5 1.9(7) . . . . ? C23 C24 C25 C26 -173.9(5) . . . . ? C30 N6 C26 C27 1.9(7) . . . . ? Co1 N6 C26 C27 -176.2(3) . . . . ? C30 N6 C26 C25 -177.6(4) . . . . ? Co1 N6 C26 C25 4.3(5) . . . . ? N5 C25 C26 N6 -6.6(6) . . . . ? C24 C25 C26 N6 169.5(5) . . . . ? N5 C25 C26 C27 173.9(4) . . . . ? C24 C25 C26 C27 -9.9(8) . . . . ? N6 C26 C27 C28 -2.5(7) . . . . ? C25 C26 C27 C28 176.9(5) . . . . ? C26 C27 C28 C29 1.4(7) . . . . ? C27 C28 C29 C30 0.2(7) . . . . ? C26 N6 C30 C29 -0.2(7) . . . . ? Co1 N6 C30 C29 177.6(4) . . . . ? C28 C29 C30 N6 -0.8(7) . . . . ? C7 C8 O1 C31 152.7(4) . . . . ? C9 C8 O1 C31 -24.8(5) . . . . ? C8 O1 C31 C32 -160.3(3) . . . . ? O1 C31 C32 C33 -81.6(5) . . . . ? C31 C32 C33 C34 -172.1(4) . . . . ? C32 C33 C34 C35 -179.7(4) . . . . ? C33 C34 C35 C36 179.0(4) . . . . ? C34 C35 C36 C37 -176.3(4) . . . . ? C35 C36 C37 C38 178.7(4) . . . . ? C36 C37 C38 C39 -176.2(4) . . . . ? C37 C38 C39 C40 -173.9(4) . . . . ? C38 C39 C40 C41 173.8(4) . . . . ? C39 C40 C41 C42 -177.7(4) . . . . ? C40 C41 C42 C43 175.5(4) . . . . ? C41 C42 C43 C44 -179.5(4) . . . . ? C24 C23 O2 C45 -165.2(4) . . . . ? C22 C23 O2 C45 13.5(6) . . . . ? C23 O2 C45 C46 165.5(4) . . . . ? O2 C45 C46 C47 75.8(5) . . . . ? C45 C46 C47 C48 173.7(3) . . . . ? C46 C47 C48 C49 -178.8(3) . . . . ? C47 C48 C49 C50 -178.3(3) . . . . ? C48 C49 C50 C51 -178.0(3) . . . . ? C49 C50 C51 C52 -178.6(4) . . . . ? C50 C51 C52 C53 -179.6(4) . . . . ? C51 C52 C53 C54 -180.0(4) . . . . ? C52 C53 C54 C55 -178.8(4) . . . . ? C53 C54 C55 C56 177.6(4) . . . . ? C54 C55 C56 C57 -179.2(3) . . . . ? C55 C56 C57 C58 175.7(4) . . . . ? _diffrn_measured_fraction_theta_max 0.730 _diffrn_reflns_theta_full 28.36 _diffrn_measured_fraction_theta_full 0.730 _refine_diff_density_max 1.264 _refine_diff_density_min -0.624 _refine_diff_density_rms 0.100