_publ_section_references ; Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R (1999). SIR97, J. Appl. Cryst. 32, 115-119. Blessing, R. (1995). SADABS V2.10, Acta Cryst. A51, 33-38. Bruker (2000). SHELXTL V6.14, Bruker AXS, Inc., Madison, WI, USA. Bruker (2006). SAINT V7.34A, Bruker AXS, Inc., Madison, WI, USA. Bruker (2006). APEX2 V2.1-0, Bruker AXS, Inc., Madison, WI, USA. Sheldrick, G. M. (1997). SHELXL-97, University of G\"ottingen, Germany. ; data_1 _vrf_PLAT220_holkd06 ; PROBLEM: _B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.88 Ratio RESPONSE: This ratio compares thermal parameters of the carbon atoms of peripheral isopropyl groups with those located in the metal-coordinated ring portion of the diketiminate ligand. It is typical to find a large range since the isopropyl groups tend to exhibit a larger degree of thermal motion when compared with the more anchored atoms. In this case the extremes are C15 (minimal thermal motion) and C96 (larger thermal motion and/or slight disorder). ; _vrf_PLAT222_holkd06 ; PROBLEM: _B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.10 Ratio RESPONSE: The thermal parameters of the hydrogen atoms were refined relative to those of the respective bonded carbon atoms, and thus follow the trends of those of the carbon atoms (see above). ; _vrf_PLAT232_holkd06 ; PROBLEM: _B Hirshfeld Test Diff (M-X) Sn1 - F1 .. 11.10 su RESPONSE: The flourine atoms are acted upon by both the heavy iron atoms and the even heavier tin atom, and thus their thermal parameters directed along the bonds tend to be variable. This is normal. ; _vrf_PLAT860_holkd06 ; PROBLEM: _G Note: Number of Least-Squares Restraints ....... 6 RESPONSE: The co-crystallized diethyl ether solvent molecules were modeled with geometric restraints: the bond lengths and angles throughout each molecule starting from one end were restrained to be the same as those when starting from the opposite end. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common holkd06 _chemical_melting_point ? _chemical_formula_moiety 'C72 H112 Co2 F4 N4 Sn, 2(C4 H10 O)' _chemical_formula_sum 'C80 H132 Co2 F4 N4 O2 Sn' _chemical_formula_weight 1494.45 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' 'Sn' 'Sn' -0.6537 1.4246 '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 12.4264(14) _cell_length_b 16.0026(18) _cell_length_c 21.112(2) _cell_angle_alpha 100.573(2) _cell_angle_beta 91.507(2) _cell_angle_gamma 102.187(2) _cell_volume 4024.7(8) _cell_formula_units_Z 2 _cell_measurement_temperature 100.0(1) _cell_measurement_reflns_used 4062 _cell_measurement_theta_min 2.65 _cell_measurement_theta_max 32.49 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.233 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1592 _exptl_absorpt_coefficient_mu 0.769 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7909 _exptl_absorpt_correction_T_max 0.8868 _exptl_absorpt_process_details 'SADABS (Blessing, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100.0(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX II CCD Platform' _diffrn_measurement_method 'area detector, \w scans per \f' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 71009 _diffrn_reflns_av_R_equivalents 0.0306 _diffrn_reflns_av_sigmaI/netI 0.0422 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 32.03 _reflns_number_total 27598 _reflns_number_gt 21537 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2006)' _computing_cell_refinement 'SAINT (Bruker, 2006)' _computing_data_reduction 'SAINT (Bruker, 2006)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 2000)' _computing_publication_material 'SHELXTL (Bruker, 2000)' _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^)+(0.0302P)^2^+1.6234P] 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 27598 _refine_ls_number_parameters 872 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0517 _refine_ls_R_factor_gt 0.0333 _refine_ls_wR_factor_ref 0.0784 _refine_ls_wR_factor_gt 0.0719 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.004 _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 0.168552(16) 0.648366(13) 0.864410(10) 0.01468(4) Uani 1 1 d . . . Co2 Co -0.089880(17) 0.274291(13) 0.711554(10) 0.01487(4) Uani 1 1 d . . . N11 N 0.31645(10) 0.67829(8) 0.90628(6) 0.0148(2) Uani 1 1 d . . . N21 N 0.15280(10) 0.76312(8) 0.85315(6) 0.0138(2) Uani 1 1 d . . . N14 N -0.17064(10) 0.25414(8) 0.62764(6) 0.0150(2) Uani 1 1 d . . . N24 N -0.06235(10) 0.15828(8) 0.70845(6) 0.0161(2) Uani 1 1 d . . . Sn1 Sn 0.004495(8) 0.458607(6) 0.812969(5) 0.01485(3) Uani 1 1 d . . . F1 F 0.04540(7) 0.57434(6) 0.89528(4) 0.01911(18) Uani 1 1 d . . . F2 F 0.13982(7) 0.54807(6) 0.78997(4) 0.02029(18) Uani 1 1 d . . . F3 F -0.13165(7) 0.33360(6) 0.79221(4) 0.01870(18) Uani 1 1 d . . . F4 F 0.02857(7) 0.38304(6) 0.72414(4) 0.02016(18) Uani 1 1 d . . . C1 C 0.09049(14) 0.39549(10) 0.86845(8) 0.0224(3) Uani 1 1 d . . . H1A H 0.1698 0.4205 0.8695 0.034 Uiso 1 1 calc R . . H1B H 0.0758 0.3332 0.8494 0.034 Uiso 1 1 calc R . . H1C H 0.0663 0.4032 0.9125 0.034 Uiso 1 1 calc R . . C2 C -0.11700(14) 0.51782(11) 0.78233(9) 0.0249(3) Uani 1 1 d . . . H2A H -0.0853 0.5797 0.7837 0.037 Uiso 1 1 calc R . . H2B H -0.1779 0.5121 0.8109 0.037 Uiso 1 1 calc R . . H2C H -0.1447 0.4894 0.7380 0.037 Uiso 1 1 calc R . . C11 C 0.48925(12) 0.79161(10) 0.96022(8) 0.0198(3) Uani 1 1 d . . . C21 C 0.37270(12) 0.76047(10) 0.92327(7) 0.0156(3) Uani 1 1 d . . . C31 C 0.32880(12) 0.82992(10) 0.90952(7) 0.0171(3) Uani 1 1 d . . . H31A H 0.3751 0.8855 0.9259 0.020 Uiso 1 1 calc R . . C41 C 0.23064(12) 0.83452(9) 0.87654(7) 0.0148(3) Uani 1 1 d . . . C51 C 0.22478(13) 0.92968(10) 0.87212(7) 0.0178(3) Uani 1 1 d . . . C61 C 0.54584(14) 0.72015(12) 0.97513(9) 0.0269(4) Uani 1 1 d . . . H61A H 0.6184 0.7471 0.9975 0.040 Uiso 1 1 calc R . . H61B H 0.5549 0.6818 0.9347 0.040 Uiso 1 1 calc R . . H61C H 0.5003 0.6860 1.0027 0.040 Uiso 1 1 calc R . . C71 C 0.47747(14) 0.84863(12) 1.02585(8) 0.0269(4) Uani 1 1 d . . . H71A H 0.5493 0.8672 1.0504 0.040 Uiso 1 1 calc R . . H71B H 0.4243 0.8149 1.0502 0.040 Uiso 1 1 calc R . . H71C H 0.4513 0.9000 1.0187 0.040 Uiso 1 1 calc R . . C81 C 0.56868(14) 0.84592(12) 0.92073(9) 0.0288(4) Uani 1 1 d . . . H81A H 0.6418 0.8651 0.9438 0.043 Uiso 1 1 calc R . . H81B H 0.5405 0.8970 0.9148 0.043 Uiso 1 1 calc R . . H81C H 0.5743 0.8103 0.8784 0.043 Uiso 1 1 calc R . . C91 C 0.22453(15) 0.98143(11) 0.94137(8) 0.0245(3) Uani 1 1 d . . . H91A H 0.2209 1.0416 0.9397 0.037 Uiso 1 1 calc R . . H91B H 0.2922 0.9813 0.9662 0.037 Uiso 1 1 calc R . . H91C H 0.1603 0.9543 0.9622 0.037 Uiso 1 1 calc R . . C101 C 0.12453(14) 0.94163(10) 0.83358(8) 0.0221(3) Uani 1 1 d . . . H10A H 0.1308 1.0037 0.8335 0.033 Uiso 1 1 calc R . . H10B H 0.0569 0.9191 0.8536 0.033 Uiso 1 1 calc R . . H10C H 0.1218 0.9097 0.7891 0.033 Uiso 1 1 calc R . . C111 C 0.32710(15) 0.97083(11) 0.83926(9) 0.0265(3) Uani 1 1 d . . . H11A H 0.3229 1.0301 0.8351 0.040 Uiso 1 1 calc R . . H11B H 0.3290 0.9356 0.7963 0.040 Uiso 1 1 calc R . . H11C H 0.3941 0.9729 0.8655 0.040 Uiso 1 1 calc R . . C12 C 0.35022(12) 0.60005(10) 0.91463(7) 0.0160(3) Uani 1 1 d . . . C22 C 0.32319(12) 0.56549(10) 0.97035(7) 0.0187(3) Uani 1 1 d . . . C32 C 0.34401(14) 0.48367(11) 0.97318(8) 0.0240(3) Uani 1 1 d . . . H32A H 0.3268 0.4594 1.0105 0.029 Uiso 1 1 calc R . . C42 C 0.38902(15) 0.43749(11) 0.92289(9) 0.0265(4) Uani 1 1 d . . . H42A H 0.4015 0.3816 0.9255 0.032 Uiso 1 1 calc R . . C52 C 0.41603(14) 0.47249(11) 0.86856(8) 0.0240(3) Uani 1 1 d . . . H52A H 0.4483 0.4407 0.8346 0.029 Uiso 1 1 calc R . . C62 C 0.39670(12) 0.55364(10) 0.86284(8) 0.0189(3) Uani 1 1 d . . . C72 C 0.27224(13) 0.61307(11) 1.02699(7) 0.0209(3) Uani 1 1 d . . . H72A H 0.2690 0.6718 1.0182 0.025 Uiso 1 1 calc R . . C82 C 0.34061(16) 0.62638(13) 1.09134(8) 0.0305(4) Uani 1 1 d . . . H82A H 0.4144 0.6616 1.0884 0.046 Uiso 1 1 calc R . . H82B H 0.3469 0.5696 1.1003 0.046 Uiso 1 1 calc R . . H82C H 0.3040 0.6564 1.1263 0.046 Uiso 1 1 calc R . . C92 C 0.15440(15) 0.56490(13) 1.03449(9) 0.0292(4) Uani 1 1 d . . . H92A H 0.1088 0.5594 0.9947 0.044 Uiso 1 1 calc R . . H92B H 0.1237 0.5977 1.0708 0.044 Uiso 1 1 calc R . . H92C H 0.1554 0.5068 1.0428 0.044 Uiso 1 1 calc R . . C102 C 0.42862(15) 0.58931(12) 0.80224(9) 0.0280(4) Uani 1 1 d . . . H10D H 0.4011 0.6441 0.8041 0.034 Uiso 1 1 calc R . . C112 C 0.37653(17) 0.52559(15) 0.74063(9) 0.0383(5) Uani 1 1 d . . . H11D H 0.2966 0.5087 0.7436 0.057 Uiso 1 1 calc R . . H11E H 0.4078 0.4736 0.7355 0.057 Uiso 1 1 calc R . . H11F H 0.3918 0.5536 0.7033 0.057 Uiso 1 1 calc R . . C122 C 0.55430(18) 0.61189(15) 0.79829(11) 0.0439(5) Uani 1 1 d . . . H12A H 0.5876 0.6578 0.8351 0.066 Uiso 1 1 calc R . . H12B H 0.5718 0.6324 0.7580 0.066 Uiso 1 1 calc R . . H12C H 0.5837 0.5599 0.7992 0.066 Uiso 1 1 calc R . . C13 C 0.05158(12) 0.75825(9) 0.81656(7) 0.0141(3) Uani 1 1 d . . . C23 C 0.04916(13) 0.74129(10) 0.74852(7) 0.0169(3) Uani 1 1 d . . . C33 C -0.05151(14) 0.72861(10) 0.71342(8) 0.0210(3) Uani 1 1 d . . . H33A H -0.0540 0.7171 0.6676 0.025 Uiso 1 1 calc R . . C43 C -0.14791(13) 0.73243(11) 0.74408(8) 0.0235(3) Uani 1 1 d . . . H43A H -0.2157 0.7241 0.7194 0.028 Uiso 1 1 calc R . . C53 C -0.14490(13) 0.74840(11) 0.81079(8) 0.0224(3) Uani 1 1 d . . . H53A H -0.2113 0.7509 0.8316 0.027 Uiso 1 1 calc R . . C63 C -0.04651(12) 0.76093(10) 0.84833(7) 0.0170(3) Uani 1 1 d . . . C73 C 0.15272(14) 0.73770(12) 0.71201(8) 0.0242(3) Uani 1 1 d . . . H73A H 0.2169 0.7490 0.7443 0.029 Uiso 1 1 calc R . . C83 C 0.1440(2) 0.64771(13) 0.66972(9) 0.0384(5) Uani 1 1 d . . . H83A H 0.1291 0.6031 0.6965 0.058 Uiso 1 1 calc R . . H83B H 0.2136 0.6457 0.6493 0.058 Uiso 1 1 calc R . . H83C H 0.0839 0.6367 0.6363 0.058 Uiso 1 1 calc R . . C93 C 0.17527(16) 0.80690(12) 0.66963(9) 0.0310(4) Uani 1 1 d . . . H93A H 0.1877 0.8650 0.6970 0.046 Uiso 1 1 calc R . . H93B H 0.1116 0.7986 0.6389 0.046 Uiso 1 1 calc R . . H93C H 0.2409 0.8013 0.6459 0.046 Uiso 1 1 calc R . . C103 C -0.04961(14) 0.77767(11) 0.92173(8) 0.0212(3) Uani 1 1 d . . . H10E H 0.0274 0.7868 0.9409 0.025 Uiso 1 1 calc R . . C113 C -0.09306(16) 0.86026(12) 0.94656(8) 0.0276(4) Uani 1 1 d . . . H11G H -0.0445 0.9107 0.9345 0.041 Uiso 1 1 calc R . . H11H H -0.0945 0.8693 0.9937 0.041 Uiso 1 1 calc R . . H11I H -0.1678 0.8533 0.9273 0.041 Uiso 1 1 calc R . . C123 C -0.12092(16) 0.69954(12) 0.94436(9) 0.0300(4) Uani 1 1 d . . . H12D H -0.0940 0.6469 0.9278 0.045 Uiso 1 1 calc R . . H12E H -0.1977 0.6917 0.9281 0.045 Uiso 1 1 calc R . . H12F H -0.1166 0.7101 0.9917 0.045 Uiso 1 1 calc R . . C14 C -0.28077(13) 0.15132(10) 0.52738(7) 0.0195(3) Uani 1 1 d . . . C24 C -0.20531(12) 0.17466(10) 0.59157(7) 0.0164(3) Uani 1 1 d . . . C34 C -0.17836(13) 0.10139(10) 0.61087(7) 0.0180(3) Uani 1 1 d . . . H34A H -0.2145 0.0477 0.5842 0.022 Uiso 1 1 calc R . . C44 C -0.10891(12) 0.09131(10) 0.66152(7) 0.0178(3) Uani 1 1 d . . . C54 C -0.09457(13) -0.00436(10) 0.65586(8) 0.0209(3) Uani 1 1 d . . . C64 C -0.30049(14) 0.22796(11) 0.49729(8) 0.0223(3) Uani 1 1 d . . . H64A H -0.3461 0.2054 0.4567 0.033 Uiso 1 1 calc R . . H64B H -0.2295 0.2629 0.4888 0.033 Uiso 1 1 calc R . . H64C H -0.3385 0.2644 0.5273 0.033 Uiso 1 1 calc R . . C74 C -0.23367(16) 0.09111(12) 0.47464(8) 0.0285(4) Uani 1 1 d . . . H74A H -0.2792 0.0803 0.4341 0.043 Uiso 1 1 calc R . . H74B H -0.2342 0.0357 0.4882 0.043 Uiso 1 1 calc R . . H74C H -0.1578 0.1192 0.4682 0.043 Uiso 1 1 calc R . . C84 C -0.39517(14) 0.10116(12) 0.54166(9) 0.0290(4) Uani 1 1 d . . . H84A H -0.4444 0.0857 0.5023 0.043 Uiso 1 1 calc R . . H84B H -0.4263 0.1380 0.5754 0.043 Uiso 1 1 calc R . . H84C H -0.3874 0.0480 0.5564 0.043 Uiso 1 1 calc R . . C94 C -0.01582(15) -0.02159(11) 0.70668(9) 0.0252(3) Uani 1 1 d . . . H94A H -0.0137 -0.0835 0.6981 0.038 Uiso 1 1 calc R . . H94B H -0.0419 -0.0059 0.7497 0.038 Uiso 1 1 calc R . . H94C H 0.0584 0.0136 0.7047 0.038 Uiso 1 1 calc R . . C104 C -0.04953(15) -0.03338(12) 0.58976(9) 0.0280(4) Uani 1 1 d . . . H10F H -0.0393 -0.0931 0.5860 0.042 Uiso 1 1 calc R . . H10G H 0.0214 0.0057 0.5863 0.042 Uiso 1 1 calc R . . H10H H -0.1021 -0.0311 0.5551 0.042 Uiso 1 1 calc R . . C114 C -0.20842(15) -0.06257(11) 0.66119(9) 0.0274(4) Uani 1 1 d . . . H11J H -0.2010 -0.1227 0.6593 0.041 Uiso 1 1 calc R . . H11K H -0.2590 -0.0605 0.6254 0.041 Uiso 1 1 calc R . . H11L H -0.2378 -0.0415 0.7023 0.041 Uiso 1 1 calc R . . C15 C -0.17972(12) 0.33617(9) 0.61208(7) 0.0152(3) Uani 1 1 d . . . C25 C -0.08790(12) 0.38471(10) 0.58648(7) 0.0174(3) Uani 1 1 d . . . C35 C -0.09364(14) 0.46712(11) 0.57613(8) 0.0232(3) Uani 1 1 d . . . H35A H -0.0339 0.4999 0.5577 0.028 Uiso 1 1 calc R . . C45 C -0.18455(15) 0.50266(11) 0.59206(8) 0.0259(3) Uani 1 1 d . . . H45A H -0.1868 0.5590 0.5844 0.031 Uiso 1 1 calc R . . C55 C -0.27150(14) 0.45551(11) 0.61906(8) 0.0231(3) Uani 1 1 d . . . H55A H -0.3328 0.4805 0.6307 0.028 Uiso 1 1 calc R . . C65 C -0.27118(12) 0.37217(10) 0.62959(7) 0.0178(3) Uani 1 1 d . . . C75 C 0.01472(13) 0.34922(11) 0.57025(8) 0.0204(3) Uani 1 1 d . . . H75A H 0.0175 0.3037 0.5966 0.024 Uiso 1 1 calc R . . C85 C 0.00892(15) 0.30536(13) 0.49880(9) 0.0310(4) Uani 1 1 d . . . H85A H -0.0548 0.2560 0.4896 0.046 Uiso 1 1 calc R . . H85B H 0.0767 0.2846 0.4896 0.046 Uiso 1 1 calc R . . H85C H 0.0011 0.3476 0.4717 0.046 Uiso 1 1 calc R . . C95 C 0.12185(14) 0.41909(12) 0.58679(9) 0.0278(4) Uani 1 1 d . . . H95A H 0.1244 0.4483 0.6320 0.042 Uiso 1 1 calc R . . H95B H 0.1244 0.4619 0.5588 0.042 Uiso 1 1 calc R . . H95C H 0.1852 0.3917 0.5801 0.042 Uiso 1 1 calc R . . C105 C -0.36958(13) 0.32213(11) 0.65862(8) 0.0208(3) Uani 1 1 d . . . H10I H -0.3622 0.2603 0.6536 0.025 Uiso 1 1 calc R . . C115 C -0.37202(14) 0.35813(12) 0.73100(8) 0.0268(4) Uani 1 1 d . . . H11M H -0.3052 0.3523 0.7539 0.040 Uiso 1 1 calc R . . H11N H -0.4371 0.3253 0.7478 0.040 Uiso 1 1 calc R . . H11O H -0.3753 0.4198 0.7375 0.040 Uiso 1 1 calc R . . C125 C -0.47975(14) 0.32214(15) 0.62424(9) 0.0344(4) Uani 1 1 d . . . H12G H -0.4764 0.3038 0.5776 0.052 Uiso 1 1 calc R . . H12H H -0.4940 0.3810 0.6335 0.052 Uiso 1 1 calc R . . H12I H -0.5393 0.2816 0.6396 0.052 Uiso 1 1 calc R . . C16 C 0.01270(13) 0.15865(10) 0.76158(7) 0.0183(3) Uani 1 1 d . . . C26 C -0.02877(15) 0.14601(11) 0.82170(8) 0.0231(3) Uani 1 1 d . . . C36 C 0.04657(18) 0.16049(12) 0.87453(9) 0.0311(4) Uani 1 1 d . . . H36A H 0.0197 0.1529 0.9153 0.037 Uiso 1 1 calc R . . C46 C 0.15847(18) 0.18532(12) 0.87002(9) 0.0334(4) Uani 1 1 d . . . H46A H 0.2078 0.1956 0.9072 0.040 Uiso 1 1 calc R . . C56 C 0.19853(15) 0.19518(11) 0.81053(9) 0.0293(4) Uani 1 1 d . . . H56A H 0.2760 0.2111 0.8071 0.035 Uiso 1 1 calc R . . C66 C 0.12743(13) 0.18225(10) 0.75550(8) 0.0224(3) Uani 1 1 d . . . C76 C -0.15118(16) 0.11743(13) 0.83076(9) 0.0322(4) Uani 1 1 d . . . H76A H -0.1925 0.1098 0.7881 0.039 Uiso 1 1 calc R . . C86 C -0.17964(19) 0.03072(14) 0.85424(11) 0.0406(5) Uani 1 1 d . . . H86A H -0.1525 -0.0138 0.8247 0.061 Uiso 1 1 calc R . . H86B H -0.2599 0.0125 0.8554 0.061 Uiso 1 1 calc R . . H86C H -0.1447 0.0380 0.8977 0.061 Uiso 1 1 calc R . . C96 C -0.1914(2) 0.18688(15) 0.87872(13) 0.0547(7) Uani 1 1 d . . . H96A H -0.1719 0.2430 0.8649 0.082 Uiso 1 1 calc R . . H96B H -0.1562 0.1921 0.9218 0.082 Uiso 1 1 calc R . . H96C H -0.2716 0.1698 0.8801 0.082 Uiso 1 1 calc R . . C106 C 0.17538(14) 0.19464(13) 0.69143(10) 0.0310(4) Uani 1 1 d . . . H10J H 0.1129 0.1810 0.6577 0.037 Uiso 1 1 calc R . . C116 C 0.23686(17) 0.28875(14) 0.69481(12) 0.0430(5) Uani 1 1 d . . . H11P H 0.1874 0.3280 0.7084 0.065 Uiso 1 1 calc R . . H11Q H 0.2619 0.2961 0.6522 0.065 Uiso 1 1 calc R . . H11R H 0.3008 0.3026 0.7261 0.065 Uiso 1 1 calc R . . C126 C 0.25300(18) 0.13330(14) 0.67068(12) 0.0452(5) Uani 1 1 d . . . H12J H 0.2135 0.0729 0.6686 0.068 Uiso 1 1 calc R . . H12K H 0.3167 0.1473 0.7021 0.068 Uiso 1 1 calc R . . H12L H 0.2784 0.1405 0.6281 0.068 Uiso 1 1 calc R . . C17 C 0.5546(3) 1.1120(2) 0.7471(3) 0.131(2) Uani 1 1 d D . . H17A H 0.5371 1.1585 0.7270 0.196 Uiso 1 1 calc R . . H17B H 0.6346 1.1222 0.7557 0.196 Uiso 1 1 calc R . . H17C H 0.5185 1.1114 0.7877 0.196 Uiso 1 1 calc R . . C27 C 0.5147(3) 1.0271(3) 0.70288(17) 0.0877(13) Uani 1 1 d D . . H27A H 0.4341 1.0172 0.6931 0.105 Uiso 1 1 calc R . . H27B H 0.5513 1.0272 0.6618 0.105 Uiso 1 1 calc R . . O1 O 0.53804(13) 0.96029(12) 0.73182(8) 0.0483(4) Uani 1 1 d D . . C37 C 0.5000(2) 0.8758(2) 0.69275(13) 0.0667(8) Uani 1 1 d D . . H37A H 0.5394 0.8712 0.6525 0.080 Uiso 1 1 calc R . . H37B H 0.4201 0.8660 0.6809 0.080 Uiso 1 1 calc R . . C47 C 0.5205(3) 0.8090(2) 0.72943(18) 0.0857(11) Uani 1 1 d D . . H47A H 0.4989 0.7511 0.7018 0.129 Uiso 1 1 calc R . . H47B H 0.4769 0.8109 0.7675 0.129 Uiso 1 1 calc R . . H47C H 0.5991 0.8210 0.7432 0.129 Uiso 1 1 calc R . . C18 C 0.6006(2) 0.4200(2) 0.43734(14) 0.0718(9) Uani 1 1 d D . . H18A H 0.6230 0.4739 0.4207 0.108 Uiso 1 1 calc R . . H18B H 0.6340 0.3748 0.4131 0.108 Uiso 1 1 calc R . . H18C H 0.6252 0.4305 0.4832 0.108 Uiso 1 1 calc R . . C28 C 0.4789(2) 0.39086(18) 0.42982(13) 0.0595(7) Uani 1 1 d D . . H28A H 0.4447 0.4386 0.4505 0.071 Uiso 1 1 calc R . . H28B H 0.4541 0.3757 0.3834 0.071 Uiso 1 1 calc R . . O2 O 0.44591(14) 0.31859(14) 0.45828(8) 0.0587(5) Uani 1 1 d D . . C38 C 0.3319(2) 0.2881(2) 0.45438(16) 0.0710(9) Uani 1 1 d D . . H38A H 0.3044 0.2655 0.4087 0.085 Uiso 1 1 calc R . . H38B H 0.2960 0.3363 0.4718 0.085 Uiso 1 1 calc R . . C48 C 0.3043(3) 0.2179(2) 0.49189(15) 0.0817(11) Uani 1 1 d D . . H48A H 0.2250 0.1922 0.4857 0.123 Uiso 1 1 calc R . . H48B H 0.3242 0.2420 0.5378 0.123 Uiso 1 1 calc R . . H48C H 0.3455 0.1728 0.4771 0.123 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 0.01382(9) 0.01230(9) 0.01741(10) 0.00215(7) -0.00188(7) 0.00273(7) Co2 0.01672(9) 0.01331(9) 0.01409(9) 0.00130(7) -0.00056(7) 0.00361(7) N11 0.0140(5) 0.0152(6) 0.0155(6) 0.0021(4) 0.0008(4) 0.0048(4) N21 0.0138(5) 0.0141(5) 0.0135(5) 0.0017(4) 0.0000(4) 0.0037(4) N14 0.0153(6) 0.0150(6) 0.0147(6) 0.0030(4) 0.0013(4) 0.0033(4) N24 0.0160(6) 0.0155(6) 0.0173(6) 0.0030(5) 0.0014(5) 0.0049(5) Sn1 0.01551(5) 0.01291(5) 0.01547(5) 0.00143(3) 0.00000(3) 0.00295(3) F1 0.0195(4) 0.0173(4) 0.0196(4) 0.0024(3) 0.0029(3) 0.0027(3) F2 0.0212(4) 0.0175(4) 0.0197(4) 0.0008(3) 0.0019(4) 0.0011(4) F3 0.0204(4) 0.0169(4) 0.0176(4) 0.0014(3) 0.0028(3) 0.0031(3) F4 0.0211(4) 0.0177(4) 0.0191(4) 0.0002(3) 0.0025(4) 0.0013(4) C1 0.0250(8) 0.0187(7) 0.0236(8) 0.0026(6) -0.0045(6) 0.0073(6) C2 0.0227(8) 0.0174(7) 0.0338(9) 0.0029(6) -0.0080(7) 0.0052(6) C11 0.0137(7) 0.0206(7) 0.0225(7) -0.0005(6) -0.0024(6) 0.0025(6) C21 0.0125(6) 0.0181(7) 0.0153(6) 0.0018(5) 0.0010(5) 0.0025(5) C31 0.0160(7) 0.0134(6) 0.0204(7) 0.0017(5) -0.0013(5) 0.0017(5) C41 0.0167(7) 0.0144(6) 0.0134(6) 0.0015(5) 0.0018(5) 0.0043(5) C51 0.0216(7) 0.0129(6) 0.0184(7) 0.0019(5) -0.0003(6) 0.0039(5) C61 0.0169(7) 0.0274(9) 0.0347(9) 0.0026(7) -0.0080(7) 0.0050(6) C71 0.0210(8) 0.0305(9) 0.0246(8) -0.0052(7) -0.0066(6) 0.0055(7) C81 0.0165(7) 0.0298(9) 0.0377(10) 0.0056(8) 0.0018(7) 0.0008(7) C91 0.0327(9) 0.0178(7) 0.0218(8) -0.0025(6) -0.0025(7) 0.0088(7) C101 0.0282(8) 0.0150(7) 0.0238(8) 0.0038(6) -0.0023(6) 0.0070(6) C111 0.0279(9) 0.0198(8) 0.0330(9) 0.0107(7) 0.0039(7) 0.0029(6) C12 0.0131(6) 0.0165(7) 0.0185(7) 0.0026(5) -0.0015(5) 0.0046(5) C22 0.0167(7) 0.0213(7) 0.0183(7) 0.0032(6) -0.0020(5) 0.0056(6) C32 0.0274(8) 0.0244(8) 0.0230(8) 0.0087(6) -0.0023(6) 0.0093(7) C42 0.0290(9) 0.0210(8) 0.0327(9) 0.0055(7) -0.0022(7) 0.0130(7) C52 0.0235(8) 0.0225(8) 0.0272(8) 0.0003(6) 0.0010(6) 0.0116(6) C62 0.0154(7) 0.0202(7) 0.0213(7) 0.0020(6) 0.0017(6) 0.0058(6) C72 0.0230(8) 0.0244(8) 0.0172(7) 0.0057(6) 0.0022(6) 0.0082(6) C82 0.0307(9) 0.0430(11) 0.0180(8) 0.0014(7) -0.0027(7) 0.0132(8) C92 0.0251(9) 0.0402(10) 0.0219(8) 0.0073(7) 0.0054(7) 0.0049(7) C102 0.0340(9) 0.0271(9) 0.0272(9) 0.0063(7) 0.0144(7) 0.0137(7) C112 0.0341(10) 0.0582(14) 0.0245(9) 0.0092(9) 0.0085(8) 0.0127(10) C122 0.0374(11) 0.0412(12) 0.0428(12) -0.0051(9) 0.0210(9) -0.0052(9) C13 0.0146(6) 0.0129(6) 0.0150(6) 0.0027(5) -0.0004(5) 0.0038(5) C23 0.0205(7) 0.0161(7) 0.0141(6) 0.0026(5) 0.0007(5) 0.0046(5) C33 0.0258(8) 0.0204(7) 0.0154(7) 0.0029(6) -0.0045(6) 0.0035(6) C43 0.0189(7) 0.0244(8) 0.0270(8) 0.0072(7) -0.0058(6) 0.0032(6) C53 0.0166(7) 0.0258(8) 0.0272(8) 0.0086(7) 0.0026(6) 0.0067(6) C63 0.0172(7) 0.0179(7) 0.0173(7) 0.0046(5) 0.0028(5) 0.0061(5) C73 0.0235(8) 0.0359(9) 0.0148(7) 0.0039(6) 0.0037(6) 0.0105(7) C83 0.0618(14) 0.0364(11) 0.0266(9) 0.0095(8) 0.0178(9) 0.0272(10) C93 0.0355(10) 0.0322(9) 0.0226(8) 0.0029(7) 0.0113(7) 0.0025(8) C103 0.0227(8) 0.0266(8) 0.0182(7) 0.0062(6) 0.0069(6) 0.0120(6) C113 0.0355(10) 0.0308(9) 0.0218(8) 0.0064(7) 0.0082(7) 0.0173(8) C123 0.0377(10) 0.0308(9) 0.0284(9) 0.0127(7) 0.0159(8) 0.0150(8) C14 0.0198(7) 0.0198(7) 0.0162(7) 0.0009(6) -0.0016(6) 0.0011(6) C24 0.0156(6) 0.0184(7) 0.0141(6) 0.0015(5) 0.0023(5) 0.0025(5) C34 0.0187(7) 0.0142(7) 0.0192(7) 0.0001(5) -0.0010(6) 0.0021(5) C44 0.0178(7) 0.0162(7) 0.0197(7) 0.0035(5) 0.0042(6) 0.0042(5) C54 0.0235(8) 0.0153(7) 0.0236(8) 0.0015(6) 0.0015(6) 0.0057(6) C64 0.0240(8) 0.0252(8) 0.0159(7) 0.0011(6) -0.0031(6) 0.0046(6) C74 0.0408(10) 0.0253(8) 0.0181(8) -0.0015(6) -0.0006(7) 0.0099(8) C84 0.0228(8) 0.0309(9) 0.0277(9) 0.0053(7) -0.0061(7) -0.0052(7) C94 0.0307(9) 0.0169(7) 0.0298(9) 0.0038(6) -0.0009(7) 0.0103(6) C104 0.0317(9) 0.0239(8) 0.0287(9) -0.0011(7) 0.0040(7) 0.0116(7) C114 0.0282(9) 0.0166(7) 0.0372(10) 0.0068(7) 0.0019(7) 0.0035(6) C15 0.0171(7) 0.0147(6) 0.0132(6) 0.0014(5) -0.0018(5) 0.0034(5) C25 0.0183(7) 0.0195(7) 0.0141(6) 0.0033(5) 0.0005(5) 0.0036(6) C35 0.0261(8) 0.0219(8) 0.0225(8) 0.0087(6) 0.0022(6) 0.0036(6) C45 0.0328(9) 0.0217(8) 0.0261(8) 0.0088(7) -0.0002(7) 0.0090(7) C55 0.0254(8) 0.0242(8) 0.0223(8) 0.0036(6) -0.0004(6) 0.0124(7) C65 0.0173(7) 0.0219(7) 0.0141(6) 0.0021(5) -0.0004(5) 0.0056(6) C75 0.0191(7) 0.0230(8) 0.0199(7) 0.0068(6) 0.0044(6) 0.0041(6) C85 0.0270(9) 0.0366(10) 0.0263(9) -0.0019(7) 0.0057(7) 0.0068(8) C95 0.0208(8) 0.0311(9) 0.0306(9) 0.0071(7) 0.0024(7) 0.0029(7) C105 0.0169(7) 0.0243(8) 0.0206(7) 0.0023(6) 0.0013(6) 0.0049(6) C115 0.0227(8) 0.0356(10) 0.0213(8) 0.0039(7) 0.0043(6) 0.0057(7) C125 0.0181(8) 0.0579(13) 0.0262(9) 0.0061(9) 0.0003(7) 0.0079(8) C16 0.0221(7) 0.0149(7) 0.0181(7) 0.0014(5) -0.0018(6) 0.0068(6) C26 0.0331(9) 0.0197(7) 0.0206(7) 0.0054(6) 0.0032(6) 0.0136(7) C36 0.0543(12) 0.0235(8) 0.0194(8) 0.0047(6) -0.0025(8) 0.0178(8) C46 0.0486(12) 0.0216(8) 0.0292(9) -0.0008(7) -0.0175(8) 0.0134(8) C56 0.0267(9) 0.0201(8) 0.0395(10) 0.0022(7) -0.0126(7) 0.0063(7) C66 0.0213(8) 0.0185(7) 0.0271(8) 0.0026(6) -0.0029(6) 0.0057(6) C76 0.0376(10) 0.0390(10) 0.0300(9) 0.0191(8) 0.0150(8) 0.0180(8) C86 0.0507(13) 0.0355(11) 0.0421(12) 0.0166(9) 0.0185(10) 0.0143(9) C96 0.0767(18) 0.0452(13) 0.0642(16) 0.0331(12) 0.0485(14) 0.0377(13) C106 0.0175(8) 0.0407(11) 0.0351(10) 0.0091(8) 0.0038(7) 0.0052(7) C116 0.0308(10) 0.0436(12) 0.0668(15) 0.0279(11) 0.0232(10) 0.0179(9) C126 0.0358(11) 0.0371(11) 0.0591(15) 0.0003(10) 0.0173(10) 0.0062(9) C17 0.0427(18) 0.083(3) 0.291(7) 0.108(4) 0.003(3) 0.0067(17) C27 0.075(2) 0.137(3) 0.098(3) 0.092(3) 0.0476(19) 0.063(2) O1 0.0349(8) 0.0686(11) 0.0506(10) 0.0327(9) 0.0072(7) 0.0130(8) C37 0.0362(13) 0.110(3) 0.0457(15) 0.0031(16) 0.0069(11) 0.0075(15) C47 0.100(3) 0.059(2) 0.095(3) 0.0124(19) 0.029(2) 0.0098(18) C18 0.0625(18) 0.114(3) 0.0482(16) 0.0324(17) 0.0140(13) 0.0247(18) C28 0.0709(19) 0.0603(17) 0.0457(14) 0.0037(12) -0.0130(13) 0.0189(14) O2 0.0419(9) 0.0993(15) 0.0376(9) 0.0142(10) 0.0017(7) 0.0208(10) C38 0.0511(16) 0.069(2) 0.078(2) -0.0103(16) -0.0209(15) 0.0056(14) C48 0.0587(18) 0.114(3) 0.0505(17) -0.0032(18) -0.0116(14) -0.0122(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 Co1 F1 1.9340(9) . ? Co1 N11 1.9432(13) . ? Co1 N21 1.9434(12) . ? Co1 F2 1.9941(9) . ? Co2 F3 1.9315(9) . ? Co2 N24 1.9474(13) . ? Co2 N14 1.9519(13) . ? Co2 F4 1.9985(9) . ? N11 C21 1.3312(19) . ? N11 C12 1.4401(18) . ? N21 C41 1.3364(19) . ? N21 C13 1.4388(18) . ? N14 C24 1.3339(19) . ? N14 C15 1.4362(19) . ? N24 C44 1.335(2) . ? N24 C16 1.4382(19) . ? Sn1 C1 2.0875(15) . ? Sn1 C2 2.0912(16) . ? Sn1 F2 2.0964(9) . ? Sn1 F4 2.1022(9) . ? Sn1 F1 2.2546(9) . ? Sn1 F3 2.2949(9) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C11 C61 1.537(2) . ? C11 C81 1.540(2) . ? C11 C71 1.542(2) . ? C11 C21 1.564(2) . ? C21 C31 1.408(2) . ? C31 C41 1.411(2) . ? C31 H31A 0.9500 . ? C41 C51 1.559(2) . ? C51 C101 1.535(2) . ? C51 C91 1.543(2) . ? C51 C111 1.547(2) . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C101 H10A 0.9800 . ? C101 H10B 0.9800 . ? C101 H10C 0.9800 . ? C111 H11A 0.9800 . ? C111 H11B 0.9800 . ? C111 H11C 0.9800 . ? C12 C22 1.408(2) . ? C12 C62 1.413(2) . ? C22 C32 1.398(2) . ? C22 C72 1.523(2) . ? C32 C42 1.380(2) . ? C32 H32A 0.9500 . ? C42 C52 1.385(2) . ? C42 H42A 0.9500 . ? C52 C62 1.395(2) . ? C52 H52A 0.9500 . ? C62 C102 1.523(2) . ? C72 C92 1.531(2) . ? C72 C82 1.539(2) . ? C72 H72A 1.0000 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C102 C112 1.530(3) . ? C102 C122 1.535(3) . ? C102 H10D 1.0000 . ? C112 H11D 0.9800 . ? C112 H11E 0.9800 . ? C112 H11F 0.9800 . ? C122 H12A 0.9800 . ? C122 H12B 0.9800 . ? C122 H12C 0.9800 . ? C13 C23 1.410(2) . ? C13 C63 1.411(2) . ? C23 C33 1.394(2) . ? C23 C73 1.523(2) . ? C33 C43 1.384(2) . ? C33 H33A 0.9500 . ? C43 C53 1.382(2) . ? C43 H43A 0.9500 . ? C53 C63 1.397(2) . ? C53 H53A 0.9500 . ? C63 C103 1.526(2) . ? C73 C83 1.530(3) . ? C73 C93 1.533(2) . ? C73 H73A 1.0000 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C103 C123 1.533(2) . ? C103 C113 1.541(2) . ? C103 H10E 1.0000 . ? C113 H11G 0.9800 . ? C113 H11H 0.9800 . ? C113 H11I 0.9800 . ? C123 H12D 0.9800 . ? C123 H12E 0.9800 . ? C123 H12F 0.9800 . ? C14 C64 1.540(2) . ? C14 C84 1.545(2) . ? C14 C74 1.546(2) . ? C14 C24 1.567(2) . ? C24 C34 1.410(2) . ? C34 C44 1.410(2) . ? C34 H34A 0.9500 . ? C44 C54 1.562(2) . ? C54 C94 1.534(2) . ? C54 C114 1.540(2) . ? C54 C104 1.546(2) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C104 H10F 0.9800 . ? C104 H10G 0.9800 . ? C104 H10H 0.9800 . ? C114 H11J 0.9800 . ? C114 H11K 0.9800 . ? C114 H11L 0.9800 . ? C15 C65 1.407(2) . ? C15 C25 1.417(2) . ? C25 C35 1.392(2) . ? C25 C75 1.524(2) . ? C35 C45 1.391(2) . ? C35 H35A 0.9500 . ? C45 C55 1.381(2) . ? C45 H45A 0.9500 . ? C55 C65 1.392(2) . ? C55 H55A 0.9500 . ? C65 C105 1.523(2) . ? C75 C95 1.532(2) . ? C75 C85 1.535(2) . ? C75 H75A 1.0000 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C105 C125 1.533(2) . ? C105 C115 1.534(2) . ? C105 H10I 1.0000 . ? C115 H11M 0.9800 . ? C115 H11N 0.9800 . ? C115 H11O 0.9800 . ? C125 H12G 0.9800 . ? C125 H12H 0.9800 . ? C125 H12I 0.9800 . ? C16 C66 1.411(2) . ? C16 C26 1.415(2) . ? C26 C36 1.390(2) . ? C26 C76 1.521(3) . ? C36 C46 1.374(3) . ? C36 H36A 0.9500 . ? C46 C56 1.387(3) . ? C46 H46A 0.9500 . ? C56 C66 1.398(2) . ? C56 H56A 0.9500 . ? C66 C106 1.521(3) . ? C76 C86 1.533(3) . ? C76 C96 1.535(3) . ? C76 H76A 1.0000 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C96 H96A 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? C106 C116 1.526(3) . ? C106 C126 1.533(3) . ? C106 H10J 1.0000 . ? C116 H11P 0.9800 . ? C116 H11Q 0.9800 . ? C116 H11R 0.9800 . ? C126 H12J 0.9800 . ? C126 H12K 0.9800 . ? C126 H12L 0.9800 . ? C17 C27 1.479(6) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C27 O1 1.401(3) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? O1 C37 1.426(3) . ? C37 C47 1.488(4) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C18 C28 1.480(4) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C28 O2 1.391(3) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? O2 C38 1.393(3) . ? C38 C48 1.478(4) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 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 F1 Co1 N11 123.07(5) . . ? F1 Co1 N21 117.99(5) . . ? N11 Co1 N21 99.82(5) . . ? F1 Co1 F2 80.92(4) . . ? N11 Co1 F2 115.57(5) . . ? N21 Co1 F2 120.77(5) . . ? F3 Co2 N24 117.69(5) . . ? F3 Co2 N14 125.81(5) . . ? N24 Co2 N14 98.95(5) . . ? F3 Co2 F4 81.31(4) . . ? N24 Co2 F4 124.10(5) . . ? N14 Co2 F4 110.77(5) . . ? C21 N11 C12 128.33(12) . . ? C21 N11 Co1 122.04(10) . . ? C12 N11 Co1 109.63(9) . . ? C41 N21 C13 127.21(12) . . ? C41 N21 Co1 121.46(10) . . ? C13 N21 Co1 111.31(9) . . ? C24 N14 C15 128.06(12) . . ? C24 N14 Co2 122.37(10) . . ? C15 N14 Co2 109.50(9) . . ? C44 N24 C16 128.00(13) . . ? C44 N24 Co2 121.66(10) . . ? C16 N24 Co2 110.33(9) . . ? C1 Sn1 C2 160.79(7) . . ? C1 Sn1 F2 98.11(6) . . ? C2 Sn1 F2 96.35(6) . . ? C1 Sn1 F4 94.75(5) . . ? C2 Sn1 F4 99.38(6) . . ? F2 Sn1 F4 83.58(3) . . ? C1 Sn1 F1 86.86(5) . . ? C2 Sn1 F1 85.77(5) . . ? F2 Sn1 F1 71.63(3) . . ? F4 Sn1 F1 155.12(3) . . ? C1 Sn1 F3 87.57(5) . . ? C2 Sn1 F3 84.79(5) . . ? F2 Sn1 F3 154.43(3) . . ? F4 Sn1 F3 71.08(3) . . ? F1 Sn1 F3 133.79(3) . . ? Co1 F1 Sn1 101.86(4) . . ? Co1 F2 Sn1 105.58(4) . . ? Co2 F3 Sn1 101.40(4) . . ? Co2 F4 Sn1 106.15(4) . . ? Sn1 C1 H1A 109.5 . . ? Sn1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Sn1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? Sn1 C2 H2A 109.5 . . ? Sn1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? Sn1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C61 C11 C81 106.47(13) . . ? C61 C11 C71 106.37(14) . . ? C81 C11 C71 109.44(14) . . ? C61 C11 C21 116.65(13) . . ? C81 C11 C21 109.55(13) . . ? C71 C11 C21 108.19(12) . . ? N11 C21 C31 121.19(13) . . ? N11 C21 C11 125.96(13) . . ? C31 C21 C11 112.85(13) . . ? C21 C31 C41 133.63(14) . . ? C21 C31 H31A 113.2 . . ? C41 C31 H31A 113.2 . . ? N21 C41 C31 121.59(13) . . ? N21 C41 C51 125.66(13) . . ? C31 C41 C51 112.74(13) . . ? C101 C51 C91 106.93(13) . . ? C101 C51 C111 105.75(13) . . ? C91 C51 C111 109.97(14) . . ? C101 C51 C41 117.02(12) . . ? C91 C51 C41 108.10(12) . . ? C111 C51 C41 108.95(12) . . ? C11 C61 H61A 109.5 . . ? C11 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C11 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C11 C71 H71A 109.5 . . ? C11 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C11 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C11 C81 H81A 109.5 . . ? C11 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C11 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C51 C91 H91A 109.5 . . ? C51 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? C51 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? C51 C101 H10A 109.5 . . ? C51 C101 H10B 109.5 . . ? H10A C101 H10B 109.5 . . ? C51 C101 H10C 109.5 . . ? H10A C101 H10C 109.5 . . ? H10B C101 H10C 109.5 . . ? C51 C111 H11A 109.5 . . ? C51 C111 H11B 109.5 . . ? H11A C111 H11B 109.5 . . ? C51 C111 H11C 109.5 . . ? H11A C111 H11C 109.5 . . ? H11B C111 H11C 109.5 . . ? C22 C12 C62 121.26(14) . . ? C22 C12 N11 119.41(13) . . ? C62 C12 N11 118.78(13) . . ? C32 C22 C12 118.05(14) . . ? C32 C22 C72 119.04(14) . . ? C12 C22 C72 122.91(14) . . ? C42 C32 C22 121.32(16) . . ? C42 C32 H32A 119.3 . . ? C22 C32 H32A 119.3 . . ? C32 C42 C52 120.08(15) . . ? C32 C42 H42A 120.0 . . ? C52 C42 H42A 120.0 . . ? C42 C52 C62 121.19(15) . . ? C42 C52 H52A 119.4 . . ? C62 C52 H52A 119.4 . . ? C52 C62 C12 118.08(15) . . ? C52 C62 C102 119.04(14) . . ? C12 C62 C102 122.86(14) . . ? C22 C72 C92 111.57(14) . . ? C22 C72 C82 112.58(13) . . ? C92 C72 C82 108.67(14) . . ? C22 C72 H72A 107.9 . . ? C92 C72 H72A 107.9 . . ? C82 C72 H72A 107.9 . . ? C72 C82 H82A 109.5 . . ? C72 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C72 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C72 C92 H92A 109.5 . . ? C72 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C72 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C62 C102 C112 112.11(15) . . ? C62 C102 C122 111.61(16) . . ? C112 C102 C122 108.95(15) . . ? C62 C102 H10D 108.0 . . ? C112 C102 H10D 108.0 . . ? C122 C102 H10D 108.0 . . ? C102 C112 H11D 109.5 . . ? C102 C112 H11E 109.5 . . ? H11D C112 H11E 109.5 . . ? C102 C112 H11F 109.5 . . ? H11D C112 H11F 109.5 . . ? H11E C112 H11F 109.5 . . ? C102 C122 H12A 109.5 . . ? C102 C122 H12B 109.5 . . ? H12A C122 H12B 109.5 . . ? C102 C122 H12C 109.5 . . ? H12A C122 H12C 109.5 . . ? H12B C122 H12C 109.5 . . ? C23 C13 C63 120.45(13) . . ? C23 C13 N21 119.16(13) . . ? C63 C13 N21 120.03(13) . . ? C33 C23 C13 118.76(14) . . ? C33 C23 C73 118.82(14) . . ? C13 C23 C73 122.42(14) . . ? C43 C33 C23 121.27(15) . . ? C43 C33 H33A 119.4 . . ? C23 C33 H33A 119.4 . . ? C53 C43 C33 119.58(15) . . ? C53 C43 H43A 120.2 . . ? C33 C43 H43A 120.2 . . ? C43 C53 C63 121.56(15) . . ? C43 C53 H53A 119.2 . . ? C63 C53 H53A 119.2 . . ? C53 C63 C13 118.37(14) . . ? C53 C63 C103 118.66(14) . . ? C13 C63 C103 122.97(13) . . ? C23 C73 C83 111.05(15) . . ? C23 C73 C93 111.93(14) . . ? C83 C73 C93 109.08(14) . . ? C23 C73 H73A 108.2 . . ? C83 C73 H73A 108.2 . . ? C93 C73 H73A 108.2 . . ? C73 C83 H83A 109.5 . . ? C73 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C73 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C73 C93 H93A 109.5 . . ? C73 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C73 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C63 C103 C123 111.25(14) . . ? C63 C103 C113 111.17(13) . . ? C123 C103 C113 109.67(13) . . ? C63 C103 H10E 108.2 . . ? C123 C103 H10E 108.2 . . ? C113 C103 H10E 108.2 . . ? C103 C113 H11G 109.5 . . ? C103 C113 H11H 109.5 . . ? H11G C113 H11H 109.5 . . ? C103 C113 H11I 109.5 . . ? H11G C113 H11I 109.5 . . ? H11H C113 H11I 109.5 . . ? C103 C123 H12D 109.5 . . ? C103 C123 H12E 109.5 . . ? H12D C123 H12E 109.5 . . ? C103 C123 H12F 109.5 . . ? H12D C123 H12F 109.5 . . ? H12E C123 H12F 109.5 . . ? C64 C14 C84 106.72(14) . . ? C64 C14 C74 106.56(13) . . ? C84 C14 C74 108.08(14) . . ? C64 C14 C24 116.94(13) . . ? C84 C14 C24 107.58(13) . . ? C74 C14 C24 110.62(13) . . ? N14 C24 C34 120.80(14) . . ? N14 C24 C14 125.80(13) . . ? C34 C24 C14 113.36(13) . . ? C24 C34 C44 133.27(14) . . ? C24 C34 H34A 113.4 . . ? C44 C34 H34A 113.4 . . ? N24 C44 C34 121.75(14) . . ? N24 C44 C54 125.48(14) . . ? C34 C44 C54 112.78(13) . . ? C94 C54 C114 106.50(14) . . ? C94 C54 C104 105.97(14) . . ? C114 C54 C104 110.34(14) . . ? C94 C54 C44 117.02(13) . . ? C114 C54 C44 108.03(13) . . ? C104 C54 C44 108.90(13) . . ? C14 C64 H64A 109.5 . . ? C14 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C14 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C14 C74 H74A 109.5 . . ? C14 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C14 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C14 C84 H84A 109.5 . . ? C14 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C14 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C54 C94 H94A 109.5 . . ? C54 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C54 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C54 C104 H10F 109.5 . . ? C54 C104 H10G 109.5 . . ? H10F C104 H10G 109.5 . . ? C54 C104 H10H 109.5 . . ? H10F C104 H10H 109.5 . . ? H10G C104 H10H 109.5 . . ? C54 C114 H11J 109.5 . . ? C54 C114 H11K 109.5 . . ? H11J C114 H11K 109.5 . . ? C54 C114 H11L 109.5 . . ? H11J C114 H11L 109.5 . . ? H11K C114 H11L 109.5 . . ? C65 C15 C25 120.90(14) . . ? C65 C15 N14 120.59(13) . . ? C25 C15 N14 118.01(13) . . ? C35 C25 C15 117.88(14) . . ? C35 C25 C75 120.03(14) . . ? C15 C25 C75 122.09(13) . . ? C45 C35 C25 121.66(15) . . ? C45 C35 H35A 119.2 . . ? C25 C35 H35A 119.2 . . ? C55 C45 C35 119.53(15) . . ? C55 C45 H45A 120.2 . . ? C35 C45 H45A 120.2 . . ? C45 C55 C65 121.38(15) . . ? C45 C55 H55A 119.3 . . ? C65 C55 H55A 119.3 . . ? C55 C65 C15 118.58(14) . . ? C55 C65 C105 119.55(14) . . ? C15 C65 C105 121.87(14) . . ? C25 C75 C95 112.89(14) . . ? C25 C75 C85 111.37(13) . . ? C95 C75 C85 109.50(14) . . ? C25 C75 H75A 107.6 . . ? C95 C75 H75A 107.6 . . ? C85 C75 H75A 107.6 . . ? C75 C85 H85A 109.5 . . ? C75 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C75 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C75 C95 H95A 109.5 . . ? C75 C95 H95B 109.5 . . ? H95A C95 H95B 109.5 . . ? C75 C95 H95C 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? C65 C105 C125 112.40(14) . . ? C65 C105 C115 111.74(13) . . ? C125 C105 C115 109.11(14) . . ? C65 C105 H10I 107.8 . . ? C125 C105 H10I 107.8 . . ? C115 C105 H10I 107.8 . . ? C105 C115 H11M 109.5 . . ? C105 C115 H11N 109.5 . . ? H11M C115 H11N 109.5 . . ? C105 C115 H11O 109.5 . . ? H11M C115 H11O 109.5 . . ? H11N C115 H11O 109.5 . . ? C105 C125 H12G 109.5 . . ? C105 C125 H12H 109.5 . . ? H12G C125 H12H 109.5 . . ? C105 C125 H12I 109.5 . . ? H12G C125 H12I 109.5 . . ? H12H C125 H12I 109.5 . . ? C66 C16 C26 120.52(15) . . ? C66 C16 N24 119.36(14) . . ? C26 C16 N24 119.66(14) . . ? C36 C26 C16 117.98(17) . . ? C36 C26 C76 119.05(16) . . ? C16 C26 C76 122.97(15) . . ? C46 C36 C26 122.47(18) . . ? C46 C36 H36A 118.8 . . ? C26 C36 H36A 118.8 . . ? C36 C46 C56 119.15(17) . . ? C36 C46 H46A 120.4 . . ? C56 C46 H46A 120.4 . . ? C46 C56 C66 121.40(18) . . ? C46 C56 H56A 119.3 . . ? C66 C56 H56A 119.3 . . ? C56 C66 C16 118.45(16) . . ? C56 C66 C106 119.42(16) . . ? C16 C66 C106 122.13(15) . . ? C26 C76 C86 112.69(16) . . ? C26 C76 C96 111.15(18) . . ? C86 C76 C96 108.68(15) . . ? C26 C76 H76A 108.1 . . ? C86 C76 H76A 108.1 . . ? C96 C76 H76A 108.1 . . ? C76 C86 H86A 109.5 . . ? C76 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C76 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C76 C96 H96A 109.5 . . ? C76 C96 H96B 109.5 . . ? H96A C96 H96B 109.5 . . ? C76 C96 H96C 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? C66 C106 C116 111.02(17) . . ? C66 C106 C126 111.88(17) . . ? C116 C106 C126 109.48(15) . . ? C66 C106 H10J 108.1 . . ? C116 C106 H10J 108.1 . . ? C126 C106 H10J 108.1 . . ? C106 C116 H11P 109.5 . . ? C106 C116 H11Q 109.5 . . ? H11P C116 H11Q 109.5 . . ? C106 C116 H11R 109.5 . . ? H11P C116 H11R 109.5 . . ? H11Q C116 H11R 109.5 . . ? C106 C126 H12J 109.5 . . ? C106 C126 H12K 109.5 . . ? H12J C126 H12K 109.5 . . ? C106 C126 H12L 109.5 . . ? H12J C126 H12L 109.5 . . ? H12K C126 H12L 109.5 . . ? C27 C17 H17A 109.5 . . ? C27 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C27 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? O1 C27 C17 109.6(3) . . ? O1 C27 H27A 109.8 . . ? C17 C27 H27A 109.8 . . ? O1 C27 H27B 109.8 . . ? C17 C27 H27B 109.8 . . ? H27A C27 H27B 108.2 . . ? C27 O1 C37 113.1(3) . . ? O1 C37 C47 109.2(2) . . ? O1 C37 H37A 109.8 . . ? C47 C37 H37A 109.8 . . ? O1 C37 H37B 109.8 . . ? C47 C37 H37B 109.8 . . ? H37A C37 H37B 108.3 . . ? C37 C47 H47A 109.5 . . ? C37 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C37 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C28 C18 H18A 109.5 . . ? C28 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C28 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O2 C28 C18 109.7(2) . . ? O2 C28 H28A 109.7 . . ? C18 C28 H28A 109.7 . . ? O2 C28 H28B 109.7 . . ? C18 C28 H28B 109.7 . . ? H28A C28 H28B 108.2 . . ? C28 O2 C38 113.3(2) . . ? O2 C38 C48 109.3(3) . . ? O2 C38 H38A 109.8 . . ? C48 C38 H38A 109.8 . . ? O2 C38 H38B 109.8 . . ? C48 C38 H38B 109.8 . . ? H38A C38 H38B 108.3 . . ? C38 C48 H48A 109.5 . . ? C38 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C38 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 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 F1 Co1 N11 C21 -127.98(11) . . . . ? N21 Co1 N11 C21 4.95(12) . . . . ? F2 Co1 N11 C21 136.12(11) . . . . ? F1 Co1 N11 C12 51.95(11) . . . . ? N21 Co1 N11 C12 -175.12(9) . . . . ? F2 Co1 N11 C12 -43.95(10) . . . . ? F1 Co1 N21 C41 131.65(11) . . . . ? N11 Co1 N21 C41 -4.34(12) . . . . ? F2 Co1 N21 C41 -132.13(10) . . . . ? F1 Co1 N21 C13 -49.70(10) . . . . ? N11 Co1 N21 C13 174.32(9) . . . . ? F2 Co1 N21 C13 46.53(11) . . . . ? F3 Co2 N14 C24 -124.02(11) . . . . ? N24 Co2 N14 C24 9.91(12) . . . . ? F4 Co2 N14 C24 141.73(11) . . . . ? F3 Co2 N14 C15 58.73(11) . . . . ? N24 Co2 N14 C15 -167.34(9) . . . . ? F4 Co2 N14 C15 -35.53(10) . . . . ? F3 Co2 N24 C44 130.26(11) . . . . ? N14 Co2 N24 C44 -8.47(12) . . . . ? F4 Co2 N24 C44 -131.16(11) . . . . ? F3 Co2 N24 C16 -50.39(11) . . . . ? N14 Co2 N24 C16 170.87(10) . . . . ? F4 Co2 N24 C16 48.18(11) . . . . ? N11 Co1 F1 Sn1 -115.50(5) . . . . ? N21 Co1 F1 Sn1 119.29(5) . . . . ? F2 Co1 F1 Sn1 -0.82(4) . . . . ? C1 Sn1 F1 Co1 100.44(6) . . . . ? C2 Sn1 F1 Co1 -97.31(6) . . . . ? F2 Sn1 F1 Co1 0.82(4) . . . . ? F4 Sn1 F1 Co1 5.93(10) . . . . ? F3 Sn1 F1 Co1 -175.95(3) . . . . ? F1 Co1 F2 Sn1 0.90(4) . . . . ? N11 Co1 F2 Sn1 123.32(5) . . . . ? N21 Co1 F2 Sn1 -116.36(5) . . . . ? C1 Sn1 F2 Co1 -84.74(6) . . . . ? C2 Sn1 F2 Co1 82.59(6) . . . . ? F4 Sn1 F2 Co1 -178.64(5) . . . . ? F1 Sn1 F2 Co1 -0.80(4) . . . . ? F3 Sn1 F2 Co1 173.79(6) . . . . ? N24 Co2 F3 Sn1 122.12(5) . . . . ? N14 Co2 F3 Sn1 -111.34(5) . . . . ? F4 Co2 F3 Sn1 -1.95(4) . . . . ? C1 Sn1 F3 Co2 -93.92(6) . . . . ? C2 Sn1 F3 Co2 103.72(6) . . . . ? F2 Sn1 F3 Co2 9.90(10) . . . . ? F4 Sn1 F3 Co2 1.94(4) . . . . ? F1 Sn1 F3 Co2 -177.22(3) . . . . ? F3 Co2 F4 Sn1 2.18(4) . . . . ? N24 Co2 F4 Sn1 -115.48(6) . . . . ? N14 Co2 F4 Sn1 127.28(5) . . . . ? C1 Sn1 F4 Co2 83.88(6) . . . . ? C2 Sn1 F4 Co2 -83.06(6) . . . . ? F2 Sn1 F4 Co2 -178.47(5) . . . . ? F1 Sn1 F4 Co2 176.65(6) . . . . ? F3 Sn1 F4 Co2 -1.91(4) . . . . ? C12 N11 C21 C31 177.79(14) . . . . ? Co1 N11 C21 C31 -2.3(2) . . . . ? C12 N11 C21 C11 -3.3(2) . . . . ? Co1 N11 C21 C11 176.66(11) . . . . ? C61 C11 C21 N11 3.2(2) . . . . ? C81 C11 C21 N11 124.18(16) . . . . ? C71 C11 C21 N11 -116.58(16) . . . . ? C61 C11 C21 C31 -177.76(14) . . . . ? C81 C11 C21 C31 -56.78(17) . . . . ? C71 C11 C21 C31 62.45(17) . . . . ? N11 C21 C31 C41 -2.9(3) . . . . ? C11 C21 C31 C41 177.97(16) . . . . ? C13 N21 C41 C31 -177.30(14) . . . . ? Co1 N21 C41 C31 1.13(19) . . . . ? C13 N21 C41 C51 3.6(2) . . . . ? Co1 N21 C41 C51 -177.99(10) . . . . ? C21 C31 C41 N21 3.6(3) . . . . ? C21 C31 C41 C51 -177.16(16) . . . . ? N21 C41 C51 C101 -4.4(2) . . . . ? C31 C41 C51 C101 176.38(13) . . . . ? N21 C41 C51 C91 116.27(16) . . . . ? C31 C41 C51 C91 -62.92(17) . . . . ? N21 C41 C51 C111 -124.25(16) . . . . ? C31 C41 C51 C111 56.56(17) . . . . ? C21 N11 C12 C22 92.68(19) . . . . ? Co1 N11 C12 C22 -87.24(14) . . . . ? C21 N11 C12 C62 -95.62(19) . . . . ? Co1 N11 C12 C62 84.45(14) . . . . ? C62 C12 C22 C32 0.2(2) . . . . ? N11 C12 C22 C32 171.69(14) . . . . ? C62 C12 C22 C72 -179.54(14) . . . . ? N11 C12 C22 C72 -8.1(2) . . . . ? C12 C22 C32 C42 -0.4(2) . . . . ? C72 C22 C32 C42 179.34(16) . . . . ? C22 C32 C42 C52 0.9(3) . . . . ? C32 C42 C52 C62 -1.2(3) . . . . ? C42 C52 C62 C12 1.0(2) . . . . ? C42 C52 C62 C102 179.63(16) . . . . ? C22 C12 C62 C52 -0.5(2) . . . . ? N11 C12 C62 C52 -172.02(14) . . . . ? C22 C12 C62 C102 -179.07(15) . . . . ? N11 C12 C62 C102 9.4(2) . . . . ? C32 C22 C72 C92 -66.03(19) . . . . ? C12 C22 C72 C92 113.71(17) . . . . ? C32 C22 C72 C82 56.5(2) . . . . ? C12 C22 C72 C82 -123.79(17) . . . . ? C52 C62 C102 C112 54.7(2) . . . . ? C12 C62 C102 C112 -126.73(17) . . . . ? C52 C62 C102 C122 -67.8(2) . . . . ? C12 C62 C102 C122 110.73(18) . . . . ? C41 N21 C13 C23 92.96(18) . . . . ? Co1 N21 C13 C23 -85.60(14) . . . . ? C41 N21 C13 C63 -93.90(18) . . . . ? Co1 N21 C13 C63 87.54(14) . . . . ? C63 C13 C23 C33 1.0(2) . . . . ? N21 C13 C23 C33 174.09(13) . . . . ? C63 C13 C23 C73 -179.98(14) . . . . ? N21 C13 C23 C73 -6.9(2) . . . . ? C13 C23 C33 C43 0.0(2) . . . . ? C73 C23 C33 C43 -179.05(15) . . . . ? C23 C33 C43 C53 -0.5(2) . . . . ? C33 C43 C53 C63 0.0(3) . . . . ? C43 C53 C63 C13 0.9(2) . . . . ? C43 C53 C63 C103 -179.60(15) . . . . ? C23 C13 C63 C53 -1.4(2) . . . . ? N21 C13 C63 C53 -174.50(13) . . . . ? C23 C13 C63 C103 179.12(14) . . . . ? N21 C13 C63 C103 6.1(2) . . . . ? C33 C23 C73 C83 -62.2(2) . . . . ? C13 C23 C73 C83 118.73(17) . . . . ? C33 C23 C73 C93 59.9(2) . . . . ? C13 C23 C73 C93 -119.11(16) . . . . ? C53 C63 C103 C123 62.82(19) . . . . ? C13 C63 C103 C123 -117.74(16) . . . . ? C53 C63 C103 C113 -59.7(2) . . . . ? C13 C63 C103 C113 119.71(16) . . . . ? C15 N14 C24 C34 172.43(14) . . . . ? Co2 N14 C24 C34 -4.29(19) . . . . ? C15 N14 C24 C14 -10.0(2) . . . . ? Co2 N14 C24 C14 173.27(11) . . . . ? C64 C14 C24 N14 11.0(2) . . . . ? C84 C14 C24 N14 -108.99(17) . . . . ? C74 C14 C24 N14 133.16(16) . . . . ? C64 C14 C24 C34 -171.31(14) . . . . ? C84 C14 C24 C34 68.73(17) . . . . ? C74 C14 C24 C34 -49.12(18) . . . . ? N14 C24 C34 C44 -7.0(3) . . . . ? C14 C24 C34 C44 175.20(16) . . . . ? C16 N24 C44 C34 -177.67(14) . . . . ? Co2 N24 C44 C34 1.6(2) . . . . ? C16 N24 C44 C54 2.5(2) . . . . ? Co2 N24 C44 C54 -178.25(11) . . . . ? C24 C34 C44 N24 8.5(3) . . . . ? C24 C34 C44 C54 -171.63(16) . . . . ? N24 C44 C54 C94 -3.2(2) . . . . ? C34 C44 C54 C94 176.96(14) . . . . ? N24 C44 C54 C114 116.87(17) . . . . ? C34 C44 C54 C114 -62.95(17) . . . . ? N24 C44 C54 C104 -123.28(16) . . . . ? C34 C44 C54 C104 56.90(17) . . . . ? C24 N14 C15 C65 91.82(19) . . . . ? Co2 N14 C15 C65 -91.13(14) . . . . ? C24 N14 C15 C25 -96.31(18) . . . . ? Co2 N14 C15 C25 80.75(14) . . . . ? C65 C15 C25 C35 -3.3(2) . . . . ? N14 C15 C25 C35 -175.13(13) . . . . ? C65 C15 C25 C75 176.87(14) . . . . ? N14 C15 C25 C75 5.0(2) . . . . ? C15 C25 C35 C45 2.0(2) . . . . ? C75 C25 C35 C45 -178.15(15) . . . . ? C25 C35 C45 C55 0.2(3) . . . . ? C35 C45 C55 C65 -1.3(3) . . . . ? C45 C55 C65 C15 0.0(2) . . . . ? C45 C55 C65 C105 -179.15(15) . . . . ? C25 C15 C65 C55 2.3(2) . . . . ? N14 C15 C65 C55 173.95(14) . . . . ? C25 C15 C65 C105 -178.55(14) . . . . ? N14 C15 C65 C105 -6.9(2) . . . . ? C35 C25 C75 C95 38.4(2) . . . . ? C15 C25 C75 C95 -141.77(15) . . . . ? C35 C25 C75 C85 -85.28(18) . . . . ? C15 C25 C75 C85 94.57(18) . . . . ? C55 C65 C105 C125 49.1(2) . . . . ? C15 C65 C105 C125 -130.00(16) . . . . ? C55 C65 C105 C115 -73.94(19) . . . . ? C15 C65 C105 C115 106.93(17) . . . . ? C44 N24 C16 C66 93.82(19) . . . . ? Co2 N24 C16 C66 -85.47(15) . . . . ? C44 N24 C16 C26 -93.96(19) . . . . ? Co2 N24 C16 C26 86.74(15) . . . . ? C66 C16 C26 C36 2.2(2) . . . . ? N24 C16 C26 C36 -169.93(14) . . . . ? C66 C16 C26 C76 -177.75(15) . . . . ? N24 C16 C26 C76 10.1(2) . . . . ? C16 C26 C36 C46 -0.8(3) . . . . ? C76 C26 C36 C46 179.16(16) . . . . ? C26 C36 C46 C56 -1.0(3) . . . . ? C36 C46 C56 C66 1.4(3) . . . . ? C46 C56 C66 C16 0.0(2) . . . . ? C46 C56 C66 C106 179.46(16) . . . . ? C26 C16 C66 C56 -1.8(2) . . . . ? N24 C16 C66 C56 170.35(14) . . . . ? C26 C16 C66 C106 178.73(15) . . . . ? N24 C16 C66 C106 -9.1(2) . . . . ? C36 C26 C76 C86 -60.3(2) . . . . ? C16 C26 C76 C86 119.65(18) . . . . ? C36 C26 C76 C96 62.0(2) . . . . ? C16 C26 C76 C96 -118.08(19) . . . . ? C56 C66 C106 C116 -63.2(2) . . . . ? C16 C66 C106 C116 116.29(18) . . . . ? C56 C66 C106 C126 59.5(2) . . . . ? C16 C66 C106 C126 -121.07(18) . . . . ? C17 C27 O1 C37 178.8(2) . . . . ? C27 O1 C37 C47 -175.6(2) . . . . ? C18 C28 O2 C38 178.8(2) . . . . ? C28 O2 C38 C48 -173.8(2) . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 32.03 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.636 _refine_diff_density_min -0.754 _refine_diff_density_rms 0.072 #===END data_2 _vrf_RINTA01_holkd13 ; PROBLEM: _C The value of Rint is greater than 0.12 Rint given 0.122 RESPONSE: The Rint value is higher than normal due to the general weakness of the intensity data. ; _vrf_PLAT601_holkd13 ; PROBLEM: _G Structure Contains Solvent Accessible VOIDS of 52.00 A**3. RESPONSE: The bulky nature of the molecules is likely responsible for the small void spaces in the packing. No electron density of any chemically significant amount could be found. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common holkd13 _chemical_melting_point ? _chemical_formula_moiety 'C40 H58 Co F N3' _chemical_formula_sum 'C40 H58 Co F N3' _chemical_formula_weight 658.82 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 12.1071(18) _cell_length_b 18.244(3) _cell_length_c 18.468(3) _cell_angle_alpha 89.740(2) _cell_angle_beta 77.893(2) _cell_angle_gamma 75.628(2) _cell_volume 3859.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 100.0(1) _cell_measurement_reflns_used 3845 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 25.13 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.134 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1420 _exptl_absorpt_coefficient_mu 0.479 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9104 _exptl_absorpt_correction_T_max 0.9858 _exptl_absorpt_process_details 'SADABS (Blessing, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100.0(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX II CCD Platform' _diffrn_measurement_method 'area detector, \w scans per \f' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 44221 _diffrn_reflns_av_R_equivalents 0.1222 _diffrn_reflns_av_sigmaI/netI 0.1625 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.57 _diffrn_reflns_theta_max 26.37 _reflns_number_total 15761 _reflns_number_gt 8015 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2006)' _computing_cell_refinement 'SAINT (Bruker, 2006)' _computing_data_reduction 'SAINT (Bruker, 2006)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 2000)' _computing_publication_material 'SHELXTL (Bruker, 2000)' _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^)+(0.0285P)^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 15761 _refine_ls_number_parameters 839 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1577 _refine_ls_R_factor_gt 0.0630 _refine_ls_wR_factor_ref 0.1064 _refine_ls_wR_factor_gt 0.0866 _refine_ls_goodness_of_fit_ref 0.989 _refine_ls_restrained_S_all 0.989 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.00074(4) 0.62110(3) 0.30415(3) 0.01883(13) Uani 1 1 d . . . F1 F -0.01462(16) 0.54316(10) 0.36618(10) 0.0292(5) Uani 1 1 d . . . N14 N -0.1560(2) 0.69177(15) 0.35577(15) 0.0215(7) Uani 1 1 d . . . C14 C -0.1723(3) 0.6992(2) 0.4300(2) 0.0266(9) Uani 1 1 d . . . H14A H -0.1092 0.6763 0.4524 0.032 Uiso 1 1 calc R . . C24 C -0.2761(3) 0.7383(2) 0.4751(2) 0.0328(10) Uani 1 1 d . . . H24A H -0.2835 0.7426 0.5272 0.039 Uiso 1 1 calc R . . C34 C -0.3680(3) 0.7707(2) 0.4436(2) 0.0371(11) Uani 1 1 d . . . H34A H -0.4403 0.7984 0.4734 0.045 Uiso 1 1 calc R . . C44 C -0.3537(3) 0.7626(2) 0.3678(2) 0.0349(10) Uani 1 1 d . . . H44A H -0.4166 0.7840 0.3447 0.042 Uiso 1 1 calc R . . C54 C -0.2477(3) 0.72318(19) 0.3258(2) 0.0266(9) Uani 1 1 d . . . H54A H -0.2390 0.7180 0.2736 0.032 Uiso 1 1 calc R . . N11 N 0.1390(2) 0.65839(15) 0.30742(14) 0.0174(7) Uani 1 1 d . . . N21 N 0.0335(2) 0.60074(15) 0.19652(15) 0.0192(7) Uani 1 1 d . . . C11 C 0.3559(3) 0.6545(2) 0.25306(19) 0.0248(9) Uani 1 1 d . . . C21 C 0.2348(3) 0.63686(18) 0.25458(19) 0.0193(8) Uani 1 1 d . . . C31 C 0.2352(3) 0.59318(19) 0.19124(18) 0.0208(8) Uani 1 1 d . . . H31A H 0.3114 0.5689 0.1642 0.025 Uiso 1 1 calc R . . C41 C 0.1461(3) 0.57856(18) 0.16050(18) 0.0181(8) Uani 1 1 d . . . C51 C 0.1906(3) 0.5320(2) 0.08496(19) 0.0232(9) Uani 1 1 d . . . C61 C 0.3941(3) 0.6887(2) 0.17840(19) 0.0318(10) Uani 1 1 d . . . H61A H 0.4662 0.7042 0.1780 0.048 Uiso 1 1 calc R . . H61B H 0.3325 0.7329 0.1718 0.048 Uiso 1 1 calc R . . H61C H 0.4078 0.6507 0.1380 0.048 Uiso 1 1 calc R . . C71 C 0.3602(3) 0.7116(2) 0.3127(2) 0.0322(10) Uani 1 1 d . . . H71A H 0.4369 0.7228 0.3022 0.048 Uiso 1 1 calc R . . H71B H 0.3469 0.6900 0.3615 0.048 Uiso 1 1 calc R . . H71C H 0.2994 0.7584 0.3125 0.048 Uiso 1 1 calc R . . C81 C 0.4453(3) 0.5801(2) 0.2589(2) 0.0323(10) Uani 1 1 d . . . H81A H 0.5196 0.5907 0.2623 0.048 Uiso 1 1 calc R . . H81B H 0.4572 0.5470 0.2149 0.048 Uiso 1 1 calc R . . H81C H 0.4165 0.5550 0.3033 0.048 Uiso 1 1 calc R . . C91 C 0.2775(3) 0.5663(2) 0.03026(19) 0.0371(11) Uani 1 1 d . . . H91A H 0.2981 0.5387 -0.0181 0.056 Uiso 1 1 calc R . . H91B H 0.3482 0.5622 0.0495 0.056 Uiso 1 1 calc R . . H91C H 0.2413 0.6198 0.0247 0.056 Uiso 1 1 calc R . . C101 C 0.2535(3) 0.4517(2) 0.1016(2) 0.0366(10) Uani 1 1 d . . . H10A H 0.2858 0.4209 0.0551 0.055 Uiso 1 1 calc R . . H10B H 0.1979 0.4287 0.1342 0.055 Uiso 1 1 calc R . . H10C H 0.3169 0.4544 0.1261 0.055 Uiso 1 1 calc R . . C111 C 0.0980(3) 0.5221(2) 0.04297(19) 0.0310(10) Uani 1 1 d . . . H11A H 0.1359 0.4890 -0.0016 0.046 Uiso 1 1 calc R . . H11B H 0.0575 0.5716 0.0286 0.046 Uiso 1 1 calc R . . H11C H 0.0415 0.4993 0.0750 0.046 Uiso 1 1 calc R . . C12 C 0.1265(3) 0.70130(19) 0.37529(18) 0.0208(8) Uani 1 1 d . . . C22 C 0.1642(3) 0.6650(2) 0.4362(2) 0.0238(9) Uani 1 1 d . . . C32 C 0.1464(3) 0.7082(2) 0.5016(2) 0.0321(10) Uani 1 1 d . . . H32A H 0.1723 0.6848 0.5432 0.039 Uiso 1 1 calc R . . C42 C 0.0911(3) 0.7849(2) 0.5067(2) 0.0362(10) Uani 1 1 d . . . H42A H 0.0825 0.8143 0.5507 0.043 Uiso 1 1 calc R . . C52 C 0.0487(3) 0.8181(2) 0.4477(2) 0.0305(10) Uani 1 1 d . . . H52A H 0.0077 0.8701 0.4526 0.037 Uiso 1 1 calc R . . C62 C 0.0639(3) 0.7781(2) 0.38164(19) 0.0234(9) Uani 1 1 d . . . C72 C 0.2222(3) 0.5798(2) 0.43514(19) 0.0282(9) Uani 1 1 d . . . H72A H 0.2380 0.5585 0.3831 0.034 Uiso 1 1 calc R . . C82 C 0.3393(3) 0.5631(2) 0.4608(2) 0.0398(11) Uani 1 1 d . . . H82A H 0.3904 0.5917 0.4318 0.060 Uiso 1 1 calc R . . H82B H 0.3771 0.5087 0.4533 0.060 Uiso 1 1 calc R . . H82C H 0.3246 0.5782 0.5135 0.060 Uiso 1 1 calc R . . C92 C 0.1397(3) 0.5389(2) 0.4848(2) 0.0359(10) Uani 1 1 d . . . H92A H 0.0661 0.5477 0.4679 0.054 Uiso 1 1 calc R . . H92B H 0.1239 0.5585 0.5363 0.054 Uiso 1 1 calc R . . H92C H 0.1765 0.4844 0.4818 0.054 Uiso 1 1 calc R . . C102 C 0.0150(3) 0.81665(19) 0.31816(19) 0.0241(9) Uani 1 1 d . . . H10D H 0.0002 0.7765 0.2875 0.029 Uiso 1 1 calc R . . C112 C 0.1010(3) 0.8536(2) 0.2674(2) 0.0331(10) Uani 1 1 d . . . H11D H 0.1695 0.8142 0.2427 0.050 Uiso 1 1 calc R . . H11E H 0.1256 0.8885 0.2971 0.050 Uiso 1 1 calc R . . H11F H 0.0630 0.8815 0.2301 0.050 Uiso 1 1 calc R . . C122 C -0.1020(3) 0.8753(2) 0.3449(2) 0.0321(10) Uani 1 1 d . . . H12A H -0.1531 0.8535 0.3825 0.048 Uiso 1 1 calc R . . H12B H -0.1393 0.8893 0.3028 0.048 Uiso 1 1 calc R . . H12C H -0.0885 0.9204 0.3664 0.048 Uiso 1 1 calc R . . C13 C -0.0667(3) 0.6101(2) 0.16397(18) 0.0202(8) Uani 1 1 d . . . C23 C -0.1400(3) 0.5605(2) 0.18156(18) 0.0222(9) Uani 1 1 d . . . C33 C -0.2418(3) 0.5745(2) 0.1546(2) 0.0303(10) Uani 1 1 d . . . H33A H -0.2916 0.5413 0.1658 0.036 Uiso 1 1 calc R . . C43 C -0.2724(3) 0.6359(2) 0.1120(2) 0.0329(10) Uani 1 1 d . . . H43A H -0.3423 0.6446 0.0940 0.039 Uiso 1 1 calc R . . C53 C -0.2007(3) 0.6840(2) 0.09596(19) 0.0305(10) Uani 1 1 d . . . H53A H -0.2224 0.7262 0.0669 0.037 Uiso 1 1 calc R . . C63 C -0.0966(3) 0.6733(2) 0.12092(18) 0.0216(8) Uani 1 1 d . . . C73 C -0.1102(3) 0.4912(2) 0.2267(2) 0.0291(10) Uani 1 1 d . . . H73A H -0.0353 0.4906 0.2417 0.035 Uiso 1 1 calc R . . C83 C -0.0925(3) 0.4164(2) 0.1826(2) 0.0384(11) Uani 1 1 d . . . H83A H -0.0282 0.4118 0.1393 0.058 Uiso 1 1 calc R . . H83B H -0.1642 0.4159 0.1662 0.058 Uiso 1 1 calc R . . H83C H -0.0737 0.3738 0.2143 0.058 Uiso 1 1 calc R . . C93 C -0.2049(3) 0.4958(2) 0.2980(2) 0.0343(10) Uani 1 1 d . . . H93A H -0.2128 0.5421 0.3275 0.051 Uiso 1 1 calc R . . H93B H -0.1826 0.4515 0.3269 0.051 Uiso 1 1 calc R . . H93C H -0.2796 0.4968 0.2848 0.051 Uiso 1 1 calc R . . C103 C -0.0228(3) 0.7297(2) 0.1022(2) 0.0292(9) Uani 1 1 d . . . H10E H 0.0500 0.7111 0.1215 0.035 Uiso 1 1 calc R . . C113 C -0.0876(3) 0.8074(2) 0.1401(2) 0.0394(11) Uani 1 1 d . . . H11G H -0.1126 0.8020 0.1934 0.059 Uiso 1 1 calc R . . H11H H -0.1561 0.8285 0.1192 0.059 Uiso 1 1 calc R . . H11I H -0.0354 0.8415 0.1320 0.059 Uiso 1 1 calc R . . C123 C 0.0128(4) 0.7385(2) 0.0188(2) 0.0455(12) Uani 1 1 d . . . H12D H 0.0511 0.6886 -0.0062 0.068 Uiso 1 1 calc R . . H12E H 0.0669 0.7712 0.0095 0.068 Uiso 1 1 calc R . . H12F H -0.0568 0.7613 -0.0005 0.068 Uiso 1 1 calc R . . Co2 Co 0.43780(4) 0.15903(3) 0.28819(3) 0.02240(14) Uani 1 1 d . . . F2 F 0.44829(18) 0.15704(11) 0.38684(11) 0.0363(6) Uani 1 1 d . . . N18 N 0.3013(2) 0.25392(16) 0.29728(16) 0.0256(7) Uani 1 1 d . . . C18 C 0.3097(3) 0.3223(2) 0.2719(2) 0.0298(9) Uani 1 1 d . . . H18A H 0.3783 0.3256 0.2374 0.036 Uiso 1 1 calc R . . C28 C 0.2215(4) 0.3878(2) 0.2943(2) 0.0355(10) Uani 1 1 d . . . H28A H 0.2300 0.4350 0.2753 0.043 Uiso 1 1 calc R . . C38 C 0.1222(4) 0.3839(2) 0.3440(2) 0.0382(11) Uani 1 1 d . . . H38A H 0.0616 0.4283 0.3606 0.046 Uiso 1 1 calc R . . C48 C 0.1116(3) 0.3141(2) 0.3695(2) 0.0346(10) Uani 1 1 d . . . H48A H 0.0427 0.3097 0.4031 0.042 Uiso 1 1 calc R . . C58 C 0.2028(3) 0.2507(2) 0.3455(2) 0.0306(10) Uani 1 1 d . . . H58A H 0.1954 0.2031 0.3639 0.037 Uiso 1 1 calc R . . N15 N 0.5787(2) 0.15980(15) 0.21283(14) 0.0177(7) Uani 1 1 d . . . N25 N 0.4028(2) 0.06926(15) 0.24820(15) 0.0203(7) Uani 1 1 d . . . C15 C 0.7781(3) 0.0778(2) 0.14359(19) 0.0241(9) Uani 1 1 d . . . C25 C 0.6452(3) 0.0935(2) 0.18063(18) 0.0209(8) Uani 1 1 d . . . C35 C 0.6025(3) 0.02877(19) 0.18213(18) 0.0212(8) Uani 1 1 d . . . H35A H 0.6610 -0.0162 0.1639 0.025 Uiso 1 1 calc R . . C45 C 0.4895(3) 0.0172(2) 0.20546(19) 0.0233(9) Uani 1 1 d . . . C55 C 0.4813(3) -0.0618(2) 0.1778(2) 0.0347(10) Uani 1 1 d . . . C65 C 0.8297(3) 0.1473(2) 0.1325(2) 0.0311(10) Uani 1 1 d . . . H65A H 0.7913 0.1812 0.0989 0.047 Uiso 1 1 calc R . . H65B H 0.9137 0.1306 0.1112 0.047 Uiso 1 1 calc R . . H65C H 0.8170 0.1744 0.1805 0.047 Uiso 1 1 calc R . . C75 C 0.8069(3) 0.0353(2) 0.0673(2) 0.0369(11) Uani 1 1 d . . . H75A H 0.7941 -0.0155 0.0739 0.055 Uiso 1 1 calc R . . H75B H 0.8887 0.0311 0.0435 0.055 Uiso 1 1 calc R . . H75C H 0.7563 0.0633 0.0361 0.055 Uiso 1 1 calc R . . C85 C 0.8440(3) 0.0274(2) 0.1967(2) 0.0384(11) Uani 1 1 d . . . H85A H 0.8191 -0.0199 0.2024 0.058 Uiso 1 1 calc R . . H85B H 0.8263 0.0543 0.2452 0.058 Uiso 1 1 calc R . . H85C H 0.9282 0.0159 0.1760 0.058 Uiso 1 1 calc R . . C95 C 0.3605(3) -0.0783(2) 0.1948(2) 0.0401(11) Uani 1 1 d . . . H95A H 0.3663 -0.1285 0.1733 0.060 Uiso 1 1 calc R . . H95B H 0.3062 -0.0398 0.1732 0.060 Uiso 1 1 calc R . . H95C H 0.3317 -0.0770 0.2486 0.060 Uiso 1 1 calc R . . C105 C 0.5595(4) -0.1224(2) 0.2172(3) 0.0544(13) Uani 1 1 d . . . H10F H 0.6404 -0.1185 0.2031 0.082 Uiso 1 1 calc R . . H10G H 0.5554 -0.1730 0.2023 0.082 Uiso 1 1 calc R . . H10H H 0.5319 -0.1140 0.2711 0.082 Uiso 1 1 calc R . . C115 C 0.5270(4) -0.0731(2) 0.0943(2) 0.0569(14) Uani 1 1 d . . . H11J H 0.6071 -0.0674 0.0817 0.085 Uiso 1 1 calc R . . H11K H 0.4772 -0.0353 0.0693 0.085 Uiso 1 1 calc R . . H11L H 0.5262 -0.1240 0.0781 0.085 Uiso 1 1 calc R . . C16 C 0.5962(3) 0.2331(2) 0.19449(19) 0.0217(8) Uani 1 1 d . . . C26 C 0.6165(3) 0.2792(2) 0.2482(2) 0.0270(9) Uani 1 1 d . . . C36 C 0.6189(3) 0.3538(2) 0.2318(2) 0.0315(10) Uani 1 1 d . . . H36A H 0.6331 0.3855 0.2677 0.038 Uiso 1 1 calc R . . C46 C 0.6012(3) 0.3824(2) 0.1646(2) 0.0331(10) Uani 1 1 d . . . H46A H 0.6035 0.4331 0.1543 0.040 Uiso 1 1 calc R . . C56 C 0.5802(3) 0.3366(2) 0.1128(2) 0.0289(9) Uani 1 1 d . . . H56A H 0.5672 0.3565 0.0669 0.035 Uiso 1 1 calc R . . C66 C 0.5775(3) 0.26215(19) 0.12586(19) 0.0213(8) Uani 1 1 d . . . C76 C 0.6384(4) 0.2513(2) 0.3232(2) 0.0395(11) Uani 1 1 d . . . H76A H 0.6261 0.1991 0.3278 0.047 Uiso 1 1 calc R . . C86 C 0.5548(4) 0.3014(2) 0.3874(2) 0.0517(13) Uani 1 1 d . . . H86A H 0.4742 0.3056 0.3831 0.078 Uiso 1 1 calc R . . H86B H 0.5696 0.3518 0.3862 0.078 Uiso 1 1 calc R . . H86C H 0.5668 0.2789 0.4344 0.078 Uiso 1 1 calc R . . C96 C 0.7637(4) 0.2470(3) 0.3292(2) 0.0656(15) Uani 1 1 d . . . H96A H 0.7764 0.2267 0.3768 0.098 Uiso 1 1 calc R . . H96B H 0.7771 0.2979 0.3259 0.098 Uiso 1 1 calc R . . H96C H 0.8180 0.2138 0.2886 0.098 Uiso 1 1 calc R . . C106 C 0.5503(3) 0.2158(2) 0.06665(18) 0.0246(9) Uani 1 1 d . . . H10I H 0.5580 0.1628 0.0830 0.029 Uiso 1 1 calc R . . C116 C 0.4251(3) 0.2480(2) 0.0578(2) 0.0402(11) Uani 1 1 d . . . H11M H 0.3715 0.2524 0.1063 0.060 Uiso 1 1 calc R . . H11N H 0.4056 0.2141 0.0241 0.060 Uiso 1 1 calc R . . H11O H 0.4178 0.2982 0.0372 0.060 Uiso 1 1 calc R . . C126 C 0.6352(3) 0.2133(2) -0.00839(19) 0.0406(11) Uani 1 1 d . . . H12G H 0.7152 0.1906 -0.0030 0.061 Uiso 1 1 calc R . . H12H H 0.6292 0.2649 -0.0252 0.061 Uiso 1 1 calc R . . H12I H 0.6153 0.1827 -0.0449 0.061 Uiso 1 1 calc R . . C17 C 0.2837(3) 0.06522(19) 0.2745(2) 0.0240(9) Uani 1 1 d . . . C27 C 0.1990(3) 0.1011(2) 0.2340(2) 0.0303(10) Uani 1 1 d . . . C37 C 0.0833(3) 0.0999(2) 0.2630(2) 0.0351(10) Uani 1 1 d . . . H37A H 0.0253 0.1218 0.2361 0.042 Uiso 1 1 calc R . . C47 C 0.0502(3) 0.0680(2) 0.3295(2) 0.0383(11) Uani 1 1 d . . . H47A H -0.0290 0.0672 0.3476 0.046 Uiso 1 1 calc R . . C57 C 0.1339(3) 0.0370(2) 0.3694(2) 0.0326(10) Uani 1 1 d . . . H57A H 0.1107 0.0165 0.4159 0.039 Uiso 1 1 calc R . . C67 C 0.2512(3) 0.0352(2) 0.3434(2) 0.0275(9) Uani 1 1 d . . . C77 C 0.2278(3) 0.1399(2) 0.1631(2) 0.0388(11) Uani 1 1 d . . . H77A H 0.3084 0.1468 0.1579 0.047 Uiso 1 1 calc R . . C87 C 0.1438(3) 0.2191(2) 0.1639(2) 0.0442(12) Uani 1 1 d . . . H87A H 0.1404 0.2484 0.2090 0.066 Uiso 1 1 calc R . . H87B H 0.0656 0.2136 0.1629 0.066 Uiso 1 1 calc R . . H87C H 0.1720 0.2455 0.1203 0.066 Uiso 1 1 calc R . . C97 C 0.2265(4) 0.0934(3) 0.0944(2) 0.0592(14) Uani 1 1 d . . . H97A H 0.2858 0.0451 0.0903 0.089 Uiso 1 1 calc R . . H97B H 0.2435 0.1216 0.0500 0.089 Uiso 1 1 calc R . . H97C H 0.1493 0.0836 0.0992 0.089 Uiso 1 1 calc R . . C107 C 0.3369(3) 0.0010(2) 0.3913(2) 0.0331(10) Uani 1 1 d . . . H10J H 0.4168 0.0028 0.3641 0.040 Uiso 1 1 calc R . . C117 C 0.3100(4) 0.0460(2) 0.4654(2) 0.0420(11) Uani 1 1 d . . . H11P H 0.3144 0.0982 0.4563 0.063 Uiso 1 1 calc R . . H11Q H 0.3671 0.0225 0.4947 0.063 Uiso 1 1 calc R . . H11R H 0.2314 0.0459 0.4927 0.063 Uiso 1 1 calc R . . C127 C 0.3389(3) -0.0829(2) 0.4068(2) 0.0474(12) Uani 1 1 d . . . H12J H 0.3978 -0.1033 0.4358 0.071 Uiso 1 1 calc R . . H12K H 0.3582 -0.1125 0.3597 0.071 Uiso 1 1 calc R . . H12L H 0.2620 -0.0860 0.4347 0.071 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 0.0199(3) 0.0193(3) 0.0176(3) 0.0016(2) -0.0043(2) -0.0053(2) F1 0.0349(13) 0.0233(12) 0.0291(12) 0.0045(10) -0.0047(10) -0.0089(10) N14 0.0214(18) 0.0245(18) 0.0187(18) 0.0026(14) -0.0047(14) -0.0056(14) C14 0.027(2) 0.031(2) 0.023(2) 0.0050(19) -0.0090(18) -0.0073(19) C24 0.030(2) 0.044(3) 0.018(2) -0.0020(19) 0.0010(18) -0.002(2) C34 0.025(2) 0.044(3) 0.032(3) -0.001(2) 0.0059(19) 0.000(2) C44 0.024(2) 0.042(3) 0.036(3) 0.001(2) -0.0095(19) 0.000(2) C54 0.028(2) 0.025(2) 0.026(2) 0.0006(18) -0.0076(18) -0.0034(18) N11 0.0206(17) 0.0180(16) 0.0144(16) 0.0004(13) -0.0065(13) -0.0038(13) N21 0.0228(18) 0.0202(17) 0.0173(17) 0.0019(13) -0.0089(13) -0.0067(14) C11 0.022(2) 0.028(2) 0.027(2) -0.0008(18) -0.0051(17) -0.0116(18) C21 0.021(2) 0.017(2) 0.020(2) 0.0038(16) -0.0088(16) -0.0006(16) C31 0.016(2) 0.025(2) 0.019(2) -0.0007(17) -0.0005(16) -0.0021(16) C41 0.020(2) 0.018(2) 0.018(2) 0.0044(16) -0.0046(16) -0.0064(16) C51 0.025(2) 0.025(2) 0.018(2) -0.0032(17) -0.0034(17) -0.0059(18) C61 0.029(2) 0.038(3) 0.029(2) -0.001(2) -0.0008(18) -0.016(2) C71 0.027(2) 0.039(3) 0.035(3) 0.002(2) -0.0064(19) -0.017(2) C81 0.022(2) 0.036(2) 0.038(2) -0.001(2) -0.0067(18) -0.0036(19) C91 0.032(2) 0.054(3) 0.025(2) -0.008(2) -0.0012(18) -0.017(2) C101 0.044(3) 0.034(3) 0.026(2) -0.009(2) -0.0112(19) 0.002(2) C111 0.032(2) 0.040(3) 0.019(2) -0.0089(19) -0.0023(18) -0.009(2) C12 0.025(2) 0.022(2) 0.018(2) 0.0008(17) -0.0064(16) -0.0105(17) C22 0.023(2) 0.028(2) 0.024(2) 0.0022(18) -0.0067(17) -0.0106(18) C32 0.034(2) 0.039(3) 0.024(2) -0.004(2) -0.0126(18) -0.006(2) C42 0.042(3) 0.039(3) 0.029(2) -0.012(2) -0.015(2) -0.007(2) C52 0.034(2) 0.023(2) 0.037(3) -0.0073(19) -0.0105(19) -0.0070(18) C62 0.026(2) 0.023(2) 0.025(2) 0.0011(18) -0.0102(17) -0.0081(17) C72 0.034(2) 0.031(2) 0.019(2) 0.0029(18) -0.0101(18) -0.0031(19) C82 0.040(3) 0.045(3) 0.034(3) 0.008(2) -0.019(2) -0.002(2) C92 0.042(3) 0.038(3) 0.029(2) 0.009(2) -0.011(2) -0.008(2) C102 0.029(2) 0.018(2) 0.024(2) -0.0021(17) -0.0050(17) -0.0051(18) C112 0.034(2) 0.031(2) 0.036(2) 0.007(2) -0.0073(19) -0.0111(19) C122 0.030(2) 0.025(2) 0.037(2) 0.0018(19) -0.0065(19) 0.0007(19) C13 0.017(2) 0.028(2) 0.0137(19) -0.0060(17) -0.0012(15) -0.0032(17) C23 0.022(2) 0.024(2) 0.019(2) -0.0057(17) -0.0010(16) -0.0050(17) C33 0.020(2) 0.042(3) 0.030(2) -0.010(2) 0.0004(18) -0.0134(19) C43 0.018(2) 0.052(3) 0.026(2) -0.009(2) -0.0044(18) -0.003(2) C53 0.028(2) 0.035(2) 0.022(2) -0.0012(19) -0.0044(18) 0.001(2) C63 0.019(2) 0.027(2) 0.017(2) 0.0011(17) -0.0053(16) -0.0025(17) C73 0.027(2) 0.030(2) 0.032(2) -0.001(2) -0.0039(18) -0.0136(19) C83 0.037(3) 0.031(3) 0.047(3) -0.005(2) -0.002(2) -0.014(2) C93 0.044(3) 0.033(2) 0.031(2) 0.003(2) -0.006(2) -0.022(2) C103 0.029(2) 0.031(2) 0.030(2) 0.0115(19) -0.0105(18) -0.0083(19) C113 0.046(3) 0.033(3) 0.042(3) 0.011(2) -0.015(2) -0.010(2) C123 0.054(3) 0.043(3) 0.037(3) 0.013(2) -0.004(2) -0.013(2) Co2 0.0270(3) 0.0201(3) 0.0200(3) -0.0003(2) -0.0046(2) -0.0062(2) F2 0.0499(15) 0.0386(14) 0.0237(13) 0.0001(11) -0.0093(10) -0.0158(12) N18 0.0279(19) 0.0224(19) 0.0257(19) -0.0027(15) -0.0038(15) -0.0064(15) C18 0.040(3) 0.025(2) 0.025(2) 0.0004(19) -0.0065(18) -0.009(2) C28 0.050(3) 0.020(2) 0.031(2) 0.0039(18) -0.008(2) -0.0003(19) C38 0.045(3) 0.027(3) 0.031(3) 0.001(2) -0.005(2) 0.008(2) C48 0.033(2) 0.035(3) 0.029(2) 0.001(2) -0.0012(19) 0.000(2) C58 0.034(3) 0.029(2) 0.026(2) 0.0060(19) -0.0042(19) -0.004(2) N15 0.0214(17) 0.0158(17) 0.0171(16) 0.0017(13) -0.0048(13) -0.0063(14) N25 0.0179(17) 0.0229(18) 0.0192(17) 0.0026(14) -0.0002(13) -0.0067(14) C15 0.024(2) 0.022(2) 0.027(2) 0.0006(18) -0.0056(17) -0.0065(17) C25 0.024(2) 0.023(2) 0.016(2) 0.0050(17) -0.0060(16) -0.0051(18) C35 0.020(2) 0.016(2) 0.024(2) 0.0005(17) 0.0006(16) -0.0014(16) C45 0.027(2) 0.023(2) 0.021(2) 0.0021(17) -0.0050(17) -0.0082(18) C55 0.027(2) 0.021(2) 0.050(3) -0.013(2) 0.011(2) -0.0112(19) C65 0.024(2) 0.031(2) 0.039(3) 0.002(2) -0.0051(18) -0.0110(19) C75 0.025(2) 0.039(3) 0.040(3) -0.008(2) 0.0056(19) -0.008(2) C85 0.032(2) 0.029(2) 0.055(3) 0.009(2) -0.014(2) -0.006(2) C95 0.039(3) 0.030(2) 0.047(3) -0.018(2) 0.011(2) -0.018(2) C105 0.041(3) 0.021(2) 0.092(4) -0.001(3) 0.006(3) -0.008(2) C115 0.053(3) 0.064(3) 0.051(3) -0.036(3) 0.019(2) -0.034(3) C16 0.018(2) 0.022(2) 0.025(2) 0.0013(18) -0.0040(16) -0.0050(16) C26 0.031(2) 0.025(2) 0.029(2) 0.0017(19) -0.0092(18) -0.0121(18) C36 0.034(2) 0.030(2) 0.033(3) -0.004(2) -0.0037(19) -0.015(2) C46 0.035(2) 0.022(2) 0.043(3) 0.002(2) -0.003(2) -0.0120(19) C56 0.027(2) 0.029(2) 0.030(2) 0.008(2) -0.0031(18) -0.0081(18) C66 0.018(2) 0.019(2) 0.024(2) 0.0020(17) -0.0005(16) -0.0030(16) C76 0.057(3) 0.036(3) 0.034(3) -0.001(2) -0.019(2) -0.020(2) C86 0.070(3) 0.066(3) 0.028(3) 0.002(2) -0.009(2) -0.036(3) C96 0.065(4) 0.085(4) 0.052(3) -0.014(3) -0.035(3) -0.008(3) C106 0.034(2) 0.022(2) 0.021(2) 0.0058(17) -0.0080(18) -0.0124(18) C116 0.042(3) 0.038(3) 0.043(3) -0.004(2) -0.018(2) -0.007(2) C126 0.054(3) 0.051(3) 0.020(2) -0.002(2) -0.005(2) -0.023(2) C17 0.023(2) 0.016(2) 0.027(2) -0.0103(18) 0.0040(17) -0.0012(17) C27 0.026(2) 0.034(2) 0.030(2) -0.010(2) -0.0004(18) -0.0087(19) C37 0.027(2) 0.037(3) 0.040(3) -0.011(2) -0.005(2) -0.009(2) C47 0.024(2) 0.037(3) 0.049(3) -0.015(2) 0.007(2) -0.012(2) C57 0.033(3) 0.022(2) 0.038(3) -0.0070(19) 0.007(2) -0.0103(19) C67 0.025(2) 0.019(2) 0.034(2) -0.0049(19) 0.0037(18) -0.0071(18) C77 0.023(2) 0.061(3) 0.032(3) 0.001(2) -0.0065(19) -0.009(2) C87 0.041(3) 0.061(3) 0.035(3) 0.008(2) -0.018(2) -0.012(2) C97 0.057(3) 0.074(4) 0.038(3) -0.013(3) -0.008(2) -0.003(3) C107 0.033(2) 0.028(2) 0.031(2) 0.002(2) 0.0085(19) -0.0063(19) C117 0.055(3) 0.038(3) 0.032(3) 0.008(2) -0.007(2) -0.012(2) C127 0.050(3) 0.031(3) 0.050(3) 0.006(2) 0.006(2) -0.004(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 F1 1.8429(19) . ? Co1 N21 1.962(3) . ? Co1 N11 1.969(3) . ? Co1 N14 2.052(3) . ? N14 C14 1.345(4) . ? N14 C54 1.344(4) . ? C14 C24 1.380(5) . ? C14 H14A 0.9500 . ? C24 C34 1.367(5) . ? C24 H24A 0.9500 . ? C34 C44 1.378(5) . ? C34 H34A 0.9500 . ? C44 C54 1.377(5) . ? C44 H44A 0.9500 . ? C54 H54A 0.9500 . ? N11 C21 1.324(4) . ? N11 C12 1.441(4) . ? N21 C41 1.346(4) . ? N21 C13 1.437(4) . ? C11 C81 1.532(5) . ? C11 C71 1.537(5) . ? C11 C61 1.540(5) . ? C11 C21 1.572(4) . ? C21 C31 1.417(4) . ? C31 C41 1.400(4) . ? C31 H31A 0.9500 . ? C41 C51 1.558(5) . ? C51 C111 1.535(4) . ? C51 C101 1.535(5) . ? C51 C91 1.548(5) . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C101 H10A 0.9800 . ? C101 H10B 0.9800 . ? C101 H10C 0.9800 . ? C111 H11A 0.9800 . ? C111 H11B 0.9800 . ? C111 H11C 0.9800 . ? C12 C22 1.403(4) . ? C12 C62 1.411(5) . ? C22 C32 1.393(5) . ? C22 C72 1.537(5) . ? C32 C42 1.387(5) . ? C32 H32A 0.9500 . ? C42 C52 1.376(5) . ? C42 H42A 0.9500 . ? C52 C62 1.378(4) . ? C52 H52A 0.9500 . ? C62 C102 1.516(4) . ? C72 C92 1.543(5) . ? C72 C82 1.547(5) . ? C72 H72A 1.0000 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C102 C112 1.533(5) . ? C102 C122 1.534(4) . ? C102 H10D 1.0000 . ? C112 H11D 0.9800 . ? C112 H11E 0.9800 . ? C112 H11F 0.9800 . ? C122 H12A 0.9800 . ? C122 H12B 0.9800 . ? C122 H12C 0.9800 . ? C13 C23 1.408(5) . ? C13 C63 1.414(4) . ? C23 C33 1.390(5) . ? C23 C73 1.522(5) . ? C33 C43 1.386(5) . ? C33 H33A 0.9500 . ? C43 C53 1.371(5) . ? C43 H43A 0.9500 . ? C53 C63 1.400(5) . ? C53 H53A 0.9500 . ? C63 C103 1.517(5) . ? C73 C83 1.537(5) . ? C73 C93 1.540(5) . ? C73 H73A 1.0000 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C103 C123 1.530(5) . ? C103 C113 1.530(5) . ? C103 H10E 1.0000 . ? C113 H11G 0.9800 . ? C113 H11H 0.9800 . ? C113 H11I 0.9800 . ? C123 H12D 0.9800 . ? C123 H12E 0.9800 . ? C123 H12F 0.9800 . ? Co2 F2 1.852(2) . ? Co2 N15 1.965(3) . ? Co2 N25 1.973(3) . ? Co2 N18 2.055(3) . ? N18 C58 1.345(4) . ? N18 C18 1.350(4) . ? C18 C28 1.387(5) . ? C18 H18A 0.9500 . ? C28 C38 1.368(5) . ? C28 H28A 0.9500 . ? C38 C48 1.382(5) . ? C38 H38A 0.9500 . ? C48 C58 1.384(5) . ? C48 H48A 0.9500 . ? C58 H58A 0.9500 . ? N15 C25 1.337(4) . ? N15 C16 1.433(4) . ? N25 C45 1.338(4) . ? N25 C17 1.443(4) . ? C15 C75 1.542(5) . ? C15 C65 1.543(5) . ? C15 C85 1.549(5) . ? C15 C25 1.565(5) . ? C25 C35 1.400(4) . ? C35 C45 1.414(4) . ? C35 H35A 0.9500 . ? C45 C55 1.563(5) . ? C55 C115 1.522(5) . ? C55 C95 1.534(5) . ? C55 C105 1.553(5) . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C105 H10F 0.9800 . ? C105 H10G 0.9800 . ? C105 H10H 0.9800 . ? C115 H11J 0.9800 . ? C115 H11K 0.9800 . ? C115 H11L 0.9800 . ? C16 C26 1.401(5) . ? C16 C66 1.412(4) . ? C26 C36 1.398(5) . ? C26 C76 1.527(5) . ? C36 C46 1.381(5) . ? C36 H36A 0.9500 . ? C46 C56 1.376(5) . ? C46 H46A 0.9500 . ? C56 C66 1.385(4) . ? C56 H56A 0.9500 . ? C66 C106 1.522(4) . ? C76 C86 1.520(5) . ? C76 C96 1.526(5) . ? C76 H76A 1.0000 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C96 H96A 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? C106 C116 1.527(4) . ? C106 C126 1.536(5) . ? C106 H10I 1.0000 . ? C116 H11M 0.9800 . ? C116 H11N 0.9800 . ? C116 H11O 0.9800 . ? C126 H12G 0.9800 . ? C126 H12H 0.9800 . ? C126 H12I 0.9800 . ? C17 C67 1.400(5) . ? C17 C27 1.424(5) . ? C27 C37 1.397(5) . ? C27 C77 1.503(5) . ? C37 C47 1.383(5) . ? C37 H37A 0.9500 . ? C47 C57 1.383(5) . ? C47 H47A 0.9500 . ? C57 C67 1.393(5) . ? C57 H57A 0.9500 . ? C67 C107 1.520(5) . ? C77 C97 1.534(5) . ? C77 C87 1.544(5) . ? C77 H77A 1.0000 . ? C87 H87A 0.9800 . ? C87 H87B 0.9800 . ? C87 H87C 0.9800 . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C107 C117 1.530(5) . ? C107 C127 1.551(5) . ? C107 H10J 1.0000 . ? C117 H11P 0.9800 . ? C117 H11Q 0.9800 . ? C117 H11R 0.9800 . ? C127 H12J 0.9800 . ? C127 H12K 0.9800 . ? C127 H12L 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 F1 Co1 N21 119.16(10) . . ? F1 Co1 N11 113.20(10) . . ? N21 Co1 N11 97.35(11) . . ? F1 Co1 N14 94.11(10) . . ? N21 Co1 N14 119.27(11) . . ? N11 Co1 N14 115.08(11) . . ? C14 N14 C54 117.0(3) . . ? C14 N14 Co1 114.7(2) . . ? C54 N14 Co1 127.8(2) . . ? N14 C14 C24 123.3(3) . . ? N14 C14 H14A 118.4 . . ? C24 C14 H14A 118.4 . . ? C34 C24 C14 119.0(4) . . ? C34 C24 H24A 120.5 . . ? C14 C24 H24A 120.5 . . ? C24 C34 C44 118.6(4) . . ? C24 C34 H34A 120.7 . . ? C44 C34 H34A 120.7 . . ? C54 C44 C34 119.6(4) . . ? C54 C44 H44A 120.2 . . ? C34 C44 H44A 120.2 . . ? N14 C54 C44 122.5(3) . . ? N14 C54 H54A 118.7 . . ? C44 C54 H54A 118.7 . . ? C21 N11 C12 126.5(3) . . ? C21 N11 Co1 120.3(2) . . ? C12 N11 Co1 112.7(2) . . ? C41 N21 C13 126.3(3) . . ? C41 N21 Co1 117.7(2) . . ? C13 N21 Co1 116.0(2) . . ? C81 C11 C71 108.1(3) . . ? C81 C11 C61 109.2(3) . . ? C71 C11 C61 105.4(3) . . ? C81 C11 C21 108.6(3) . . ? C71 C11 C21 117.2(3) . . ? C61 C11 C21 108.1(3) . . ? N11 C21 C31 120.4(3) . . ? N11 C21 C11 126.6(3) . . ? C31 C21 C11 112.9(3) . . ? C41 C31 C21 133.0(3) . . ? C41 C31 H31A 113.5 . . ? C21 C31 H31A 113.5 . . ? N21 C41 C31 121.2(3) . . ? N21 C41 C51 124.8(3) . . ? C31 C41 C51 113.9(3) . . ? C111 C51 C101 105.9(3) . . ? C111 C51 C91 106.3(3) . . ? C101 C51 C91 109.0(3) . . ? C111 C51 C41 117.1(3) . . ? C101 C51 C41 106.7(3) . . ? C91 C51 C41 111.5(3) . . ? C11 C61 H61A 109.5 . . ? C11 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C11 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C11 C71 H71A 109.5 . . ? C11 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C11 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C11 C81 H81A 109.5 . . ? C11 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C11 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C51 C91 H91A 109.5 . . ? C51 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? C51 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? C51 C101 H10A 109.5 . . ? C51 C101 H10B 109.5 . . ? H10A C101 H10B 109.5 . . ? C51 C101 H10C 109.5 . . ? H10A C101 H10C 109.5 . . ? H10B C101 H10C 109.5 . . ? C51 C111 H11A 109.5 . . ? C51 C111 H11B 109.5 . . ? H11A C111 H11B 109.5 . . ? C51 C111 H11C 109.5 . . ? H11A C111 H11C 109.5 . . ? H11B C111 H11C 109.5 . . ? C22 C12 C62 121.0(3) . . ? C22 C12 N11 120.3(3) . . ? C62 C12 N11 118.3(3) . . ? C32 C22 C12 118.4(3) . . ? C32 C22 C72 118.1(3) . . ? C12 C22 C72 123.6(3) . . ? C42 C32 C22 120.7(3) . . ? C42 C32 H32A 119.6 . . ? C22 C32 H32A 119.6 . . ? C52 C42 C32 119.7(4) . . ? C52 C42 H42A 120.1 . . ? C32 C42 H42A 120.1 . . ? C42 C52 C62 121.9(3) . . ? C42 C52 H52A 119.0 . . ? C62 C52 H52A 119.0 . . ? C52 C62 C12 118.0(3) . . ? C52 C62 C102 120.3(3) . . ? C12 C62 C102 121.7(3) . . ? C22 C72 C92 110.5(3) . . ? C22 C72 C82 112.8(3) . . ? C92 C72 C82 108.8(3) . . ? C22 C72 H72A 108.2 . . ? C92 C72 H72A 108.2 . . ? C82 C72 H72A 108.2 . . ? C72 C82 H82A 109.5 . . ? C72 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C72 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C72 C92 H92A 109.5 . . ? C72 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C72 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C62 C102 C112 112.5(3) . . ? C62 C102 C122 112.5(3) . . ? C112 C102 C122 109.7(3) . . ? C62 C102 H10D 107.2 . . ? C112 C102 H10D 107.2 . . ? C122 C102 H10D 107.2 . . ? C102 C112 H11D 109.5 . . ? C102 C112 H11E 109.5 . . ? H11D C112 H11E 109.5 . . ? C102 C112 H11F 109.5 . . ? H11D C112 H11F 109.5 . . ? H11E C112 H11F 109.5 . . ? C102 C122 H12A 109.5 . . ? C102 C122 H12B 109.5 . . ? H12A C122 H12B 109.5 . . ? C102 C122 H12C 109.5 . . ? H12A C122 H12C 109.5 . . ? H12B C122 H12C 109.5 . . ? C23 C13 C63 120.9(3) . . ? C23 C13 N21 119.4(3) . . ? C63 C13 N21 119.3(3) . . ? C33 C23 C13 118.4(3) . . ? C33 C23 C73 118.9(3) . . ? C13 C23 C73 122.7(3) . . ? C43 C33 C23 121.5(3) . . ? C43 C33 H33A 119.2 . . ? C23 C33 H33A 119.2 . . ? C53 C43 C33 119.3(3) . . ? C53 C43 H43A 120.3 . . ? C33 C43 H43A 120.3 . . ? C43 C53 C63 122.3(4) . . ? C43 C53 H53A 118.9 . . ? C63 C53 H53A 118.9 . . ? C53 C63 C13 117.5(3) . . ? C53 C63 C103 119.3(3) . . ? C13 C63 C103 123.2(3) . . ? C23 C73 C83 112.9(3) . . ? C23 C73 C93 110.9(3) . . ? C83 C73 C93 109.6(3) . . ? C23 C73 H73A 107.7 . . ? C83 C73 H73A 107.7 . . ? C93 C73 H73A 107.7 . . ? C73 C83 H83A 109.5 . . ? C73 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C73 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C73 C93 H93A 109.5 . . ? C73 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C73 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C63 C103 C123 112.8(3) . . ? C63 C103 C113 110.7(3) . . ? C123 C103 C113 109.0(3) . . ? C63 C103 H10E 108.1 . . ? C123 C103 H10E 108.1 . . ? C113 C103 H10E 108.1 . . ? C103 C113 H11G 109.5 . . ? C103 C113 H11H 109.5 . . ? H11G C113 H11H 109.5 . . ? C103 C113 H11I 109.5 . . ? H11G C113 H11I 109.5 . . ? H11H C113 H11I 109.5 . . ? C103 C123 H12D 109.5 . . ? C103 C123 H12E 109.5 . . ? H12D C123 H12E 109.5 . . ? C103 C123 H12F 109.5 . . ? H12D C123 H12F 109.5 . . ? H12E C123 H12F 109.5 . . ? F2 Co2 N15 118.19(10) . . ? F2 Co2 N25 115.66(10) . . ? N15 Co2 N25 98.04(11) . . ? F2 Co2 N18 97.70(10) . . ? N15 Co2 N18 115.98(12) . . ? N25 Co2 N18 112.27(11) . . ? C58 N18 C18 117.6(3) . . ? C58 N18 Co2 115.5(2) . . ? C18 N18 Co2 125.4(2) . . ? N18 C18 C28 122.3(4) . . ? N18 C18 H18A 118.8 . . ? C28 C18 H18A 118.8 . . ? C38 C28 C18 119.5(4) . . ? C38 C28 H28A 120.2 . . ? C18 C28 H28A 120.2 . . ? C28 C38 C48 118.8(4) . . ? C28 C38 H38A 120.6 . . ? C48 C38 H38A 120.6 . . ? C38 C48 C58 119.1(4) . . ? C38 C48 H48A 120.5 . . ? C58 C48 H48A 120.5 . . ? N18 C58 C48 122.7(4) . . ? N18 C58 H58A 118.7 . . ? C48 C58 H58A 118.7 . . ? C25 N15 C16 126.0(3) . . ? C25 N15 Co2 118.1(2) . . ? C16 N15 Co2 115.8(2) . . ? C45 N25 C17 127.0(3) . . ? C45 N25 Co2 119.1(2) . . ? C17 N25 Co2 113.7(2) . . ? C75 C15 C65 107.0(3) . . ? C75 C15 C85 109.2(3) . . ? C65 C15 C85 106.0(3) . . ? C75 C15 C25 111.7(3) . . ? C65 C15 C25 116.6(3) . . ? C85 C15 C25 106.1(3) . . ? N15 C25 C35 121.8(3) . . ? N15 C25 C15 124.9(3) . . ? C35 C25 C15 113.1(3) . . ? C25 C35 C45 132.6(3) . . ? C25 C35 H35A 113.7 . . ? C45 C35 H35A 113.7 . . ? N25 C45 C35 121.5(3) . . ? N25 C45 C55 125.9(3) . . ? C35 C45 C55 112.6(3) . . ? C115 C55 C95 107.0(3) . . ? C115 C55 C105 109.4(3) . . ? C95 C55 C105 106.0(3) . . ? C115 C55 C45 110.2(3) . . ? C95 C55 C45 117.2(3) . . ? C105 C55 C45 106.7(3) . . ? C15 C65 H65A 109.5 . . ? C15 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C15 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C15 C75 H75A 109.5 . . ? C15 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C15 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C15 C85 H85A 109.5 . . ? C15 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C15 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C55 C95 H95A 109.5 . . ? C55 C95 H95B 109.5 . . ? H95A C95 H95B 109.5 . . ? C55 C95 H95C 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? C55 C105 H10F 109.5 . . ? C55 C105 H10G 109.5 . . ? H10F C105 H10G 109.5 . . ? C55 C105 H10H 109.5 . . ? H10F C105 H10H 109.5 . . ? H10G C105 H10H 109.5 . . ? C55 C115 H11J 109.5 . . ? C55 C115 H11K 109.5 . . ? H11J C115 H11K 109.5 . . ? C55 C115 H11L 109.5 . . ? H11J C115 H11L 109.5 . . ? H11K C115 H11L 109.5 . . ? C26 C16 C66 120.2(3) . . ? C26 C16 N15 119.8(3) . . ? C66 C16 N15 119.4(3) . . ? C36 C26 C16 118.6(3) . . ? C36 C26 C76 118.4(3) . . ? C16 C26 C76 123.0(3) . . ? C46 C36 C26 121.4(4) . . ? C46 C36 H36A 119.3 . . ? C26 C36 H36A 119.3 . . ? C56 C46 C36 119.3(3) . . ? C56 C46 H46A 120.4 . . ? C36 C46 H46A 120.4 . . ? C46 C56 C66 121.8(3) . . ? C46 C56 H56A 119.1 . . ? C66 C56 H56A 119.1 . . ? C56 C66 C16 118.7(3) . . ? C56 C66 C106 118.6(3) . . ? C16 C66 C106 122.6(3) . . ? C86 C76 C26 112.1(3) . . ? C86 C76 C96 109.1(3) . . ? C26 C76 C96 111.2(3) . . ? C86 C76 H76A 108.1 . . ? C26 C76 H76A 108.1 . . ? C96 C76 H76A 108.1 . . ? C76 C86 H86A 109.5 . . ? C76 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C76 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C76 C96 H96A 109.5 . . ? C76 C96 H96B 109.5 . . ? H96A C96 H96B 109.5 . . ? C76 C96 H96C 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? C66 C106 C116 110.3(3) . . ? C66 C106 C126 111.9(3) . . ? C116 C106 C126 109.6(3) . . ? C66 C106 H10I 108.3 . . ? C116 C106 H10I 108.3 . . ? C126 C106 H10I 108.3 . . ? C106 C116 H11M 109.5 . . ? C106 C116 H11N 109.5 . . ? H11M C116 H11N 109.5 . . ? C106 C116 H11O 109.5 . . ? H11M C116 H11O 109.5 . . ? H11N C116 H11O 109.5 . . ? C106 C126 H12G 109.5 . . ? C106 C126 H12H 109.5 . . ? H12G C126 H12H 109.5 . . ? C106 C126 H12I 109.5 . . ? H12G C126 H12I 109.5 . . ? H12H C126 H12I 109.5 . . ? C67 C17 C27 121.4(3) . . ? C67 C17 N25 119.8(3) . . ? C27 C17 N25 118.3(3) . . ? C37 C27 C17 117.1(4) . . ? C37 C27 C77 119.3(4) . . ? C17 C27 C77 123.6(3) . . ? C47 C37 C27 122.2(4) . . ? C47 C37 H37A 118.9 . . ? C27 C37 H37A 118.9 . . ? C57 C47 C37 119.2(4) . . ? C57 C47 H47A 120.4 . . ? C37 C47 H47A 120.4 . . ? C47 C57 C67 121.7(4) . . ? C47 C57 H57A 119.1 . . ? C67 C57 H57A 119.1 . . ? C57 C67 C17 118.2(4) . . ? C57 C67 C107 118.2(3) . . ? C17 C67 C107 123.6(3) . . ? C27 C77 C97 112.7(4) . . ? C27 C77 C87 111.9(3) . . ? C97 C77 C87 108.7(3) . . ? C27 C77 H77A 107.8 . . ? C97 C77 H77A 107.8 . . ? C87 C77 H77A 107.8 . . ? C77 C87 H87A 109.5 . . ? C77 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? C77 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? C77 C97 H97A 109.5 . . ? C77 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C77 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C67 C107 C117 111.7(3) . . ? C67 C107 C127 112.3(3) . . ? C117 C107 C127 108.8(3) . . ? C67 C107 H10J 107.9 . . ? C117 C107 H10J 107.9 . . ? C127 C107 H10J 107.9 . . ? C107 C117 H11P 109.5 . . ? C107 C117 H11Q 109.5 . . ? H11P C117 H11Q 109.5 . . ? C107 C117 H11R 109.5 . . ? H11P C117 H11R 109.5 . . ? H11Q C117 H11R 109.5 . . ? C107 C127 H12J 109.5 . . ? C107 C127 H12K 109.5 . . ? H12J C127 H12K 109.5 . . ? C107 C127 H12L 109.5 . . ? H12J C127 H12L 109.5 . . ? H12K C127 H12L 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 F1 Co1 N14 C14 50.0(2) . . . . ? N21 Co1 N14 C14 176.9(2) . . . . ? N11 Co1 N14 C14 -68.0(3) . . . . ? F1 Co1 N14 C54 -121.0(3) . . . . ? N21 Co1 N14 C54 5.9(3) . . . . ? N11 Co1 N14 C54 121.0(3) . . . . ? C54 N14 C14 C24 -1.6(5) . . . . ? Co1 N14 C14 C24 -173.7(3) . . . . ? N14 C14 C24 C34 0.8(6) . . . . ? C14 C24 C34 C44 0.5(6) . . . . ? C24 C34 C44 C54 -0.9(6) . . . . ? C14 N14 C54 C44 1.2(5) . . . . ? Co1 N14 C54 C44 172.1(3) . . . . ? C34 C44 C54 N14 0.0(6) . . . . ? F1 Co1 N11 C21 100.7(2) . . . . ? N21 Co1 N11 C21 -25.4(3) . . . . ? N14 Co1 N11 C21 -152.6(2) . . . . ? F1 Co1 N11 C12 -72.3(2) . . . . ? N21 Co1 N11 C12 161.5(2) . . . . ? N14 Co1 N11 C12 34.3(2) . . . . ? F1 Co1 N21 C41 -89.5(2) . . . . ? N11 Co1 N21 C41 32.3(3) . . . . ? N14 Co1 N21 C41 156.5(2) . . . . ? F1 Co1 N21 C13 89.5(2) . . . . ? N11 Co1 N21 C13 -148.7(2) . . . . ? N14 Co1 N21 C13 -24.5(3) . . . . ? C12 N11 C21 C31 178.6(3) . . . . ? Co1 N11 C21 C31 6.6(4) . . . . ? C12 N11 C21 C11 -1.3(5) . . . . ? Co1 N11 C21 C11 -173.3(2) . . . . ? C81 C11 C21 N11 113.4(4) . . . . ? C71 C11 C21 N11 -9.4(5) . . . . ? C61 C11 C21 N11 -128.2(3) . . . . ? C81 C11 C21 C31 -66.5(4) . . . . ? C71 C11 C21 C31 170.8(3) . . . . ? C61 C11 C21 C31 51.9(4) . . . . ? N11 C21 C31 C41 16.8(6) . . . . ? C11 C21 C31 C41 -163.3(4) . . . . ? C13 N21 C41 C31 160.1(3) . . . . ? Co1 N21 C41 C31 -20.9(4) . . . . ? C13 N21 C41 C51 -23.1(5) . . . . ? Co1 N21 C41 C51 155.8(3) . . . . ? C21 C31 C41 N21 -8.2(6) . . . . ? C21 C31 C41 C51 174.7(4) . . . . ? N21 C41 C51 C111 10.5(5) . . . . ? C31 C41 C51 C111 -172.6(3) . . . . ? N21 C41 C51 C101 -107.9(4) . . . . ? C31 C41 C51 C101 69.0(4) . . . . ? N21 C41 C51 C91 133.1(3) . . . . ? C31 C41 C51 C91 -49.9(4) . . . . ? C21 N11 C12 C22 -81.2(4) . . . . ? Co1 N11 C12 C22 91.3(3) . . . . ? C21 N11 C12 C62 105.9(4) . . . . ? Co1 N11 C12 C62 -81.6(3) . . . . ? C62 C12 C22 C32 -4.9(5) . . . . ? N11 C12 C22 C32 -177.6(3) . . . . ? C62 C12 C22 C72 173.9(3) . . . . ? N11 C12 C22 C72 1.2(5) . . . . ? C12 C22 C32 C42 0.9(5) . . . . ? C72 C22 C32 C42 -177.9(3) . . . . ? C22 C32 C42 C52 3.0(6) . . . . ? C32 C42 C52 C62 -3.0(6) . . . . ? C42 C52 C62 C12 -0.9(5) . . . . ? C42 C52 C62 C102 179.5(3) . . . . ? C22 C12 C62 C52 4.9(5) . . . . ? N11 C12 C62 C52 177.7(3) . . . . ? C22 C12 C62 C102 -175.5(3) . . . . ? N11 C12 C62 C102 -2.7(5) . . . . ? C32 C22 C72 C92 68.9(4) . . . . ? C12 C22 C72 C92 -109.9(4) . . . . ? C32 C22 C72 C82 -53.2(4) . . . . ? C12 C22 C72 C82 128.0(4) . . . . ? C52 C62 C102 C112 89.1(4) . . . . ? C12 C62 C102 C112 -90.5(4) . . . . ? C52 C62 C102 C122 -35.5(5) . . . . ? C12 C62 C102 C122 144.9(3) . . . . ? C41 N21 C13 C23 112.3(4) . . . . ? Co1 N21 C13 C23 -66.6(4) . . . . ? C41 N21 C13 C63 -74.0(4) . . . . ? Co1 N21 C13 C63 107.0(3) . . . . ? C63 C13 C23 C33 1.0(5) . . . . ? N21 C13 C23 C33 174.5(3) . . . . ? C63 C13 C23 C73 179.1(3) . . . . ? N21 C13 C23 C73 -7.4(5) . . . . ? C13 C23 C33 C43 -0.5(5) . . . . ? C73 C23 C33 C43 -178.7(3) . . . . ? C23 C33 C43 C53 -0.1(5) . . . . ? C33 C43 C53 C63 0.4(5) . . . . ? C43 C53 C63 C13 0.0(5) . . . . ? C43 C53 C63 C103 -178.9(3) . . . . ? C23 C13 C63 C53 -0.7(5) . . . . ? N21 C13 C63 C53 -174.2(3) . . . . ? C23 C13 C63 C103 178.2(3) . . . . ? N21 C13 C63 C103 4.6(5) . . . . ? C33 C23 C73 C83 61.8(4) . . . . ? C13 C23 C73 C83 -116.3(4) . . . . ? C33 C23 C73 C93 -61.6(4) . . . . ? C13 C23 C73 C93 120.3(4) . . . . ? C53 C63 C103 C123 -56.8(4) . . . . ? C13 C63 C103 C123 124.3(4) . . . . ? C53 C63 C103 C113 65.6(4) . . . . ? C13 C63 C103 C113 -113.3(4) . . . . ? F2 Co2 N18 C58 -57.6(3) . . . . ? N15 Co2 N18 C58 175.8(2) . . . . ? N25 Co2 N18 C58 64.2(3) . . . . ? F2 Co2 N18 C18 107.8(3) . . . . ? N15 Co2 N18 C18 -18.8(3) . . . . ? N25 Co2 N18 C18 -130.3(3) . . . . ? C58 N18 C18 C28 0.6(5) . . . . ? Co2 N18 C18 C28 -164.6(3) . . . . ? N18 C18 C28 C38 0.1(6) . . . . ? C18 C28 C38 C48 -1.1(6) . . . . ? C28 C38 C48 C58 1.5(6) . . . . ? C18 N18 C58 C48 -0.1(5) . . . . ? Co2 N18 C58 C48 166.5(3) . . . . ? C38 C48 C58 N18 -0.9(6) . . . . ? F2 Co2 N15 C25 94.5(2) . . . . ? N25 Co2 N15 C25 -30.4(3) . . . . ? N18 Co2 N15 C25 -150.0(2) . . . . ? F2 Co2 N15 C16 -89.2(2) . . . . ? N25 Co2 N15 C16 146.0(2) . . . . ? N18 Co2 N15 C16 26.3(3) . . . . ? F2 Co2 N25 C45 -102.3(2) . . . . ? N15 Co2 N25 C45 24.4(3) . . . . ? N18 Co2 N25 C45 146.8(2) . . . . ? F2 Co2 N25 C17 73.1(2) . . . . ? N15 Co2 N25 C17 -160.3(2) . . . . ? N18 Co2 N25 C17 -37.9(3) . . . . ? C16 N15 C25 C35 -157.1(3) . . . . ? Co2 N15 C25 C35 18.9(4) . . . . ? C16 N15 C25 C15 27.9(5) . . . . ? Co2 N15 C25 C15 -156.2(2) . . . . ? C75 C15 C25 N15 -133.9(3) . . . . ? C65 C15 C25 N15 -10.4(5) . . . . ? C85 C15 C25 N15 107.2(4) . . . . ? C75 C15 C25 C35 50.7(4) . . . . ? C65 C15 C25 C35 174.1(3) . . . . ? C85 C15 C25 C35 -68.2(4) . . . . ? N15 C25 C35 C45 8.8(6) . . . . ? C15 C25 C35 C45 -175.6(3) . . . . ? C17 N25 C45 C35 178.7(3) . . . . ? Co2 N25 C45 C35 -6.6(4) . . . . ? C17 N25 C45 C55 -3.2(6) . . . . ? Co2 N25 C45 C55 171.5(3) . . . . ? C25 C35 C45 N25 -16.1(6) . . . . ? C25 C35 C45 C55 165.6(4) . . . . ? N25 C45 C55 C115 129.0(4) . . . . ? C35 C45 C55 C115 -52.7(4) . . . . ? N25 C45 C55 C95 6.3(6) . . . . ? C35 C45 C55 C95 -175.5(3) . . . . ? N25 C45 C55 C105 -112.3(4) . . . . ? C35 C45 C55 C105 65.9(4) . . . . ? C25 N15 C16 C26 -119.0(4) . . . . ? Co2 N15 C16 C26 64.9(4) . . . . ? C25 N15 C16 C66 69.4(4) . . . . ? Co2 N15 C16 C66 -106.7(3) . . . . ? C66 C16 C26 C36 -0.7(5) . . . . ? N15 C16 C26 C36 -172.2(3) . . . . ? C66 C16 C26 C76 -179.5(3) . . . . ? N15 C16 C26 C76 9.0(5) . . . . ? C16 C26 C36 C46 0.4(5) . . . . ? C76 C26 C36 C46 179.3(3) . . . . ? C26 C36 C46 C56 0.3(5) . . . . ? C36 C46 C56 C66 -0.7(5) . . . . ? C46 C56 C66 C16 0.4(5) . . . . ? C46 C56 C66 C106 178.3(3) . . . . ? C26 C16 C66 C56 0.3(5) . . . . ? N15 C16 C66 C56 171.9(3) . . . . ? C26 C16 C66 C106 -177.5(3) . . . . ? N15 C16 C66 C106 -6.0(5) . . . . ? C36 C26 C76 C86 55.7(5) . . . . ? C16 C26 C76 C86 -125.5(4) . . . . ? C36 C26 C76 C96 -66.8(5) . . . . ? C16 C26 C76 C96 112.0(4) . . . . ? C56 C66 C106 C116 -66.0(4) . . . . ? C16 C66 C106 C116 111.8(4) . . . . ? C56 C66 C106 C126 56.4(4) . . . . ? C16 C66 C106 C126 -125.8(3) . . . . ? C45 N25 C17 C67 92.0(4) . . . . ? Co2 N25 C17 C67 -83.0(3) . . . . ? C45 N25 C17 C27 -96.2(4) . . . . ? Co2 N25 C17 C27 88.9(3) . . . . ? C67 C17 C27 C37 -4.8(5) . . . . ? N25 C17 C27 C37 -176.5(3) . . . . ? C67 C17 C27 C77 174.7(3) . . . . ? N25 C17 C27 C77 3.0(5) . . . . ? C17 C27 C37 C47 2.3(5) . . . . ? C77 C27 C37 C47 -177.3(4) . . . . ? C27 C37 C47 C57 1.0(6) . . . . ? C37 C47 C57 C67 -1.9(6) . . . . ? C47 C57 C67 C17 -0.5(5) . . . . ? C47 C57 C67 C107 179.3(3) . . . . ? C27 C17 C67 C57 4.0(5) . . . . ? N25 C17 C67 C57 175.6(3) . . . . ? C27 C17 C67 C107 -175.8(3) . . . . ? N25 C17 C67 C107 -4.2(5) . . . . ? C37 C27 C77 C97 -75.6(4) . . . . ? C17 C27 C77 C97 104.9(4) . . . . ? C37 C27 C77 C87 47.3(5) . . . . ? C17 C27 C77 C87 -132.2(4) . . . . ? C57 C67 C107 C117 -63.1(4) . . . . ? C17 C67 C107 C117 116.7(4) . . . . ? C57 C67 C107 C127 59.5(4) . . . . ? C17 C67 C107 C127 -120.7(4) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.553 _refine_diff_density_min -0.369 _refine_diff_density_rms 0.071 #===END data_holkd25 _vrf_PLAT094_holkd25 ; PROBLEM: _C Ratio of Maximum / Minimum Residual Density .... 2.13 RESPONSE: The maximum residual peak and hole in the final difference map of 1.35 and -0.64 electrons per A**3, located 0.73 and 0.55 A from the Co atom, respectively, are probably a result of residual absorption or Fourier termination errors. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common holkd25 _chemical_melting_point ? _chemical_formula_moiety 'C40 H58 Co N3' _chemical_formula_sum 'C40 H58 Co N3' _chemical_formula_weight 639.82 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.4374(15) _cell_length_b 17.387(3) _cell_length_c 21.780(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.162(3) _cell_angle_gamma 90.00 _cell_volume 3564.4(10) _cell_formula_units_Z 4 _cell_measurement_temperature 100.0(1) _cell_measurement_reflns_used 3963 _cell_measurement_theta_min 2.34 _cell_measurement_theta_max 35.73 _exptl_crystal_description block _exptl_crystal_colour brown-black _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.192 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1384 _exptl_absorpt_coefficient_mu 0.512 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9045 _exptl_absorpt_correction_T_max 0.9506 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100.0(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX II CCD Platform' _diffrn_measurement_method 'area detector, \w scans per \f' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 86048 _diffrn_reflns_av_R_equivalents 0.0808 _diffrn_reflns_av_sigmaI/netI 0.0765 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 1.87 _diffrn_reflns_theta_max 37.78 _reflns_number_total 18761 _reflns_number_gt 11242 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2009)' _computing_cell_refinement 'SAINT (Bruker, 2009)' _computing_data_reduction 'SAINT (Bruker, 2009)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.4357P] 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 18761 _refine_ls_number_parameters 411 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1121 _refine_ls_R_factor_gt 0.0548 _refine_ls_wR_factor_ref 0.1355 _refine_ls_wR_factor_gt 0.1144 _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_restrained_S_all 1.008 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.40940(2) 0.240808(10) 0.630728(9) 0.01760(5) Uani 1 1 d . . . N14 N 0.48276(13) 0.33017(7) 0.67857(6) 0.0197(2) Uani 1 1 d . . . C14 C 0.55100(16) 0.32025(8) 0.73453(7) 0.0216(3) Uani 1 1 d . . . H14A H 0.5229 0.2791 0.7596 0.026 Uiso 1 1 calc R . . C24 C 0.66087(17) 0.36801(9) 0.75684(7) 0.0247(3) Uani 1 1 d . . . H24A H 0.7082 0.3589 0.7962 0.030 Uiso 1 1 calc R . . C34 C 0.70055(16) 0.42894(9) 0.72122(7) 0.0238(3) Uani 1 1 d . . . H34A H 0.7770 0.4616 0.7352 0.029 Uiso 1 1 calc R . . C44 C 0.62709(16) 0.44157(8) 0.66495(7) 0.0216(3) Uani 1 1 d . . . H44A H 0.6503 0.4841 0.6402 0.026 Uiso 1 1 calc R . . C54 C 0.51955(16) 0.39173(8) 0.64509(7) 0.0207(3) Uani 1 1 d . . . H54A H 0.4693 0.4010 0.6064 0.025 Uiso 1 1 calc R . . N11 N 0.41245(12) 0.13488(6) 0.65270(5) 0.0154(2) Uani 1 1 d . . . N21 N 0.27639(12) 0.23588(6) 0.56056(5) 0.01466(19) Uani 1 1 d . . . C11 C 0.35247(16) -0.00791(8) 0.63130(6) 0.0191(3) Uani 1 1 d . . . C21 C 0.33922(14) 0.08065(7) 0.62010(6) 0.0155(2) Uani 1 1 d . . . C31 C 0.24578(14) 0.10037(7) 0.56942(6) 0.0168(2) Uani 1 1 d . . . H31A H 0.1931 0.0581 0.5521 0.020 Uiso 1 1 calc R . . C41 C 0.21529(14) 0.17085(7) 0.53942(6) 0.0148(2) Uani 1 1 d . . . C51 C 0.10922(14) 0.16363(7) 0.48170(6) 0.0161(2) Uani 1 1 d . . . C61 C 0.20910(18) -0.04053(9) 0.64801(7) 0.0262(3) Uani 1 1 d . . . H61A H 0.2157 -0.0966 0.6514 0.039 Uiso 1 1 calc R . . H61B H 0.1354 -0.0268 0.6159 0.039 Uiso 1 1 calc R . . H61C H 0.1847 -0.0189 0.6874 0.039 Uiso 1 1 calc R . . C71 C 0.46414(19) -0.03384(8) 0.68177(7) 0.0283(3) Uani 1 1 d . . . H71A H 0.4693 -0.0901 0.6823 0.042 Uiso 1 1 calc R . . H71B H 0.4374 -0.0153 0.7218 0.042 Uiso 1 1 calc R . . H71C H 0.5570 -0.0126 0.6734 0.042 Uiso 1 1 calc R . . C81 C 0.39627(17) -0.04559(8) 0.57140(7) 0.0238(3) Uani 1 1 d . . . H81A H 0.4060 -0.1012 0.5775 0.036 Uiso 1 1 calc R . . H81B H 0.4872 -0.0241 0.5606 0.036 Uiso 1 1 calc R . . H81C H 0.3234 -0.0354 0.5380 0.036 Uiso 1 1 calc R . . C91 C 0.07032(16) 0.23872(8) 0.44756(7) 0.0231(3) Uani 1 1 d . . . H91A H 0.0271 0.2744 0.4756 0.035 Uiso 1 1 calc R . . H91B H 0.0027 0.2278 0.4123 0.035 Uiso 1 1 calc R . . H91C H 0.1563 0.2619 0.4329 0.035 Uiso 1 1 calc R . . C101 C -0.03128(15) 0.13012(9) 0.50144(7) 0.0212(3) Uani 1 1 d . . . H10A H -0.0706 0.1644 0.5316 0.032 Uiso 1 1 calc R . . H10B H -0.0138 0.0793 0.5199 0.032 Uiso 1 1 calc R . . H10C H -0.0990 0.1254 0.4654 0.032 Uiso 1 1 calc R . . C111 C 0.17110(16) 0.10893(9) 0.43479(6) 0.0212(3) Uani 1 1 d . . . H11A H 0.1038 0.1039 0.3986 0.032 Uiso 1 1 calc R . . H11B H 0.1878 0.0583 0.4537 0.032 Uiso 1 1 calc R . . H11C H 0.2611 0.1298 0.4223 0.032 Uiso 1 1 calc R . . C12 C 0.48734(14) 0.12543(7) 0.71119(6) 0.0144(2) Uani 1 1 d . . . C22 C 0.41024(14) 0.12311(7) 0.76445(6) 0.0167(2) Uani 1 1 d . . . C32 C 0.48476(15) 0.12020(8) 0.82197(6) 0.0193(3) Uani 1 1 d . . . H32A H 0.4336 0.1177 0.8579 0.023 Uiso 1 1 calc R . . C42 C 0.63206(16) 0.12084(8) 0.82799(6) 0.0205(3) Uani 1 1 d . . . H42A H 0.6813 0.1182 0.8676 0.025 Uiso 1 1 calc R . . C52 C 0.70661(15) 0.12539(8) 0.77559(6) 0.0183(2) Uani 1 1 d . . . H52A H 0.8075 0.1272 0.7798 0.022 Uiso 1 1 calc R . . C62 C 0.63746(14) 0.12746(7) 0.71674(6) 0.0156(2) Uani 1 1 d . . . C72 C 0.24900(15) 0.12934(8) 0.75988(7) 0.0203(3) Uani 1 1 d . . . H72A H 0.2139 0.1140 0.7172 0.024 Uiso 1 1 calc R . . C82 C 0.20566(18) 0.21305(10) 0.76922(9) 0.0305(3) Uani 1 1 d . . . H82A H 0.2462 0.2454 0.7381 0.046 Uiso 1 1 calc R . . H82B H 0.2412 0.2302 0.8104 0.046 Uiso 1 1 calc R . . H82C H 0.1018 0.2172 0.7652 0.046 Uiso 1 1 calc R . . C92 C 0.17827(16) 0.07653(9) 0.80480(8) 0.0262(3) Uani 1 1 d . . . H92A H 0.2085 0.0233 0.7986 0.039 Uiso 1 1 calc R . . H92B H 0.0748 0.0800 0.7974 0.039 Uiso 1 1 calc R . . H92C H 0.2062 0.0924 0.8471 0.039 Uiso 1 1 calc R . . C102 C 0.72549(15) 0.13266(8) 0.66112(6) 0.0195(2) Uani 1 1 d . . . H10D H 0.6600 0.1268 0.6232 0.023 Uiso 1 1 calc R . . C112 C 0.79881(18) 0.21039(10) 0.65824(8) 0.0295(3) Uani 1 1 d . . . H11D H 0.7271 0.2511 0.6537 0.044 Uiso 1 1 calc R . . H11E H 0.8575 0.2114 0.6229 0.044 Uiso 1 1 calc R . . H11F H 0.8591 0.2187 0.6962 0.044 Uiso 1 1 calc R . . C122 C 0.8383(2) 0.06887(10) 0.66101(8) 0.0328(4) Uani 1 1 d . . . H12A H 0.7919 0.0185 0.6621 0.049 Uiso 1 1 calc R . . H12B H 0.9053 0.0745 0.6973 0.049 Uiso 1 1 calc R . . H12C H 0.8897 0.0730 0.6236 0.049 Uiso 1 1 calc R . . C13 C 0.27565(14) 0.30994(7) 0.53239(6) 0.0146(2) Uani 1 1 d . . . C23 C 0.37810(14) 0.32755(7) 0.49058(6) 0.0157(2) Uani 1 1 d . . . C33 C 0.39388(15) 0.40378(8) 0.47263(6) 0.0183(2) Uani 1 1 d . . . H33A H 0.4637 0.4162 0.4449 0.022 Uiso 1 1 calc R . . C43 C 0.31019(15) 0.46190(8) 0.49423(7) 0.0199(3) Uani 1 1 d . . . H43A H 0.3239 0.5137 0.4822 0.024 Uiso 1 1 calc R . . C53 C 0.20629(15) 0.44345(8) 0.53357(7) 0.0189(2) Uani 1 1 d . . . H53A H 0.1470 0.4831 0.5474 0.023 Uiso 1 1 calc R . . C63 C 0.18660(14) 0.36819(7) 0.55334(6) 0.0159(2) Uani 1 1 d . . . C73 C 0.47257(14) 0.26588(8) 0.46555(6) 0.0182(2) Uani 1 1 d . . . H73A H 0.4394 0.2148 0.4800 0.022 Uiso 1 1 calc R . . C83 C 0.62696(17) 0.27654(11) 0.49041(9) 0.0312(4) Uani 1 1 d . . . H83A H 0.6854 0.2355 0.4745 0.047 Uiso 1 1 calc R . . H83B H 0.6328 0.2743 0.5355 0.047 Uiso 1 1 calc R . . H83C H 0.6616 0.3266 0.4772 0.047 Uiso 1 1 calc R . . C93 C 0.46198(18) 0.26518(9) 0.39501(7) 0.0248(3) Uani 1 1 d . . . H93A H 0.5218 0.2239 0.3804 0.037 Uiso 1 1 calc R . . H93B H 0.4943 0.3147 0.3798 0.037 Uiso 1 1 calc R . . H93C H 0.3631 0.2564 0.3797 0.037 Uiso 1 1 calc R . . C103 C 0.07030(15) 0.35027(8) 0.59559(7) 0.0194(3) Uani 1 1 d . . . H10E H 0.0622 0.2931 0.5989 0.023 Uiso 1 1 calc R . . C113 C 0.10287(17) 0.38252(9) 0.66045(7) 0.0262(3) Uani 1 1 d . . . H11G H 0.1952 0.3632 0.6773 0.039 Uiso 1 1 calc R . . H11H H 0.0288 0.3662 0.6869 0.039 Uiso 1 1 calc R . . H11I H 0.1054 0.4388 0.6587 0.039 Uiso 1 1 calc R . . C123 C -0.07356(16) 0.38162(10) 0.56954(8) 0.0289(3) Uani 1 1 d . . . H12D H -0.0932 0.3632 0.5273 0.043 Uiso 1 1 calc R . . H12E H -0.0710 0.4380 0.5697 0.043 Uiso 1 1 calc R . . H12F H -0.1484 0.3638 0.5950 0.043 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 0.02110(10) 0.01359(8) 0.01715(8) 0.00057(6) -0.00528(6) -0.00301(7) N14 0.0209(6) 0.0163(5) 0.0213(6) -0.0023(4) -0.0029(4) -0.0020(4) C14 0.0284(7) 0.0186(6) 0.0178(6) -0.0013(5) 0.0003(5) -0.0031(5) C24 0.0307(8) 0.0246(7) 0.0178(6) -0.0035(5) -0.0058(5) -0.0027(6) C34 0.0220(7) 0.0244(7) 0.0244(7) -0.0056(5) -0.0026(5) -0.0053(5) C44 0.0229(7) 0.0186(6) 0.0230(7) -0.0015(5) -0.0004(5) -0.0031(5) C54 0.0231(7) 0.0167(6) 0.0213(6) -0.0014(5) -0.0045(5) -0.0016(5) N11 0.0170(5) 0.0141(5) 0.0145(5) 0.0006(4) -0.0035(4) -0.0012(4) N21 0.0154(5) 0.0124(4) 0.0158(5) 0.0016(4) -0.0012(4) -0.0008(4) C11 0.0235(7) 0.0151(6) 0.0180(6) 0.0010(4) -0.0044(5) -0.0006(5) C21 0.0165(6) 0.0137(5) 0.0161(5) 0.0005(4) -0.0008(4) -0.0015(4) C31 0.0188(6) 0.0132(5) 0.0178(6) 0.0004(4) -0.0040(5) -0.0028(4) C41 0.0155(6) 0.0145(5) 0.0141(5) -0.0007(4) -0.0009(4) -0.0004(4) C51 0.0165(6) 0.0164(5) 0.0149(5) -0.0001(4) -0.0019(4) -0.0012(4) C61 0.0354(9) 0.0178(6) 0.0252(7) 0.0024(5) 0.0004(6) -0.0075(6) C71 0.0392(9) 0.0142(6) 0.0290(8) 0.0017(5) -0.0145(7) 0.0018(6) C81 0.0294(8) 0.0173(6) 0.0240(7) -0.0021(5) -0.0034(6) 0.0038(5) C91 0.0252(7) 0.0197(6) 0.0227(6) 0.0038(5) -0.0103(5) -0.0022(5) C101 0.0171(6) 0.0251(7) 0.0210(6) 0.0002(5) -0.0012(5) -0.0028(5) C111 0.0212(7) 0.0254(7) 0.0164(6) -0.0023(5) -0.0016(5) 0.0008(5) C12 0.0170(6) 0.0129(5) 0.0130(5) 0.0000(4) -0.0017(4) -0.0003(4) C22 0.0179(6) 0.0159(5) 0.0163(5) -0.0003(4) 0.0000(5) 0.0002(4) C32 0.0225(7) 0.0214(6) 0.0142(5) -0.0016(4) 0.0013(5) 0.0026(5) C42 0.0227(7) 0.0229(6) 0.0151(6) -0.0021(5) -0.0039(5) 0.0037(5) C52 0.0165(6) 0.0194(6) 0.0185(6) -0.0022(5) -0.0021(5) 0.0010(5) C62 0.0156(6) 0.0154(5) 0.0156(5) -0.0002(4) -0.0004(4) -0.0005(4) C72 0.0156(6) 0.0256(7) 0.0198(6) 0.0016(5) 0.0017(5) 0.0003(5) C82 0.0222(7) 0.0268(7) 0.0433(10) 0.0090(7) 0.0087(7) 0.0054(6) C92 0.0200(7) 0.0278(7) 0.0312(8) 0.0060(6) 0.0051(6) -0.0001(6) C102 0.0191(6) 0.0221(6) 0.0175(6) 0.0005(5) 0.0023(5) -0.0014(5) C112 0.0293(8) 0.0264(8) 0.0341(8) 0.0009(6) 0.0118(7) -0.0032(6) C122 0.0380(9) 0.0301(8) 0.0324(9) 0.0045(6) 0.0160(7) 0.0091(7) C13 0.0139(5) 0.0140(5) 0.0153(5) 0.0014(4) -0.0028(4) -0.0020(4) C23 0.0148(6) 0.0151(5) 0.0167(5) 0.0012(4) -0.0026(4) -0.0006(4) C33 0.0170(6) 0.0180(6) 0.0196(6) 0.0030(5) -0.0006(5) -0.0034(5) C43 0.0204(6) 0.0143(5) 0.0243(7) 0.0037(5) -0.0026(5) -0.0017(5) C53 0.0179(6) 0.0142(5) 0.0240(6) 0.0003(5) -0.0021(5) 0.0016(4) C63 0.0140(6) 0.0156(5) 0.0178(6) -0.0005(4) -0.0015(4) -0.0014(4) C73 0.0166(6) 0.0183(6) 0.0198(6) 0.0014(5) 0.0019(5) 0.0011(5) C83 0.0180(7) 0.0359(9) 0.0390(9) -0.0042(7) -0.0032(6) 0.0049(6) C93 0.0308(8) 0.0237(7) 0.0204(6) 0.0014(5) 0.0057(6) 0.0031(6) C103 0.0174(6) 0.0168(6) 0.0244(7) -0.0001(5) 0.0037(5) -0.0001(5) C113 0.0248(7) 0.0308(8) 0.0233(7) 0.0002(6) 0.0043(6) 0.0015(6) C123 0.0174(7) 0.0358(9) 0.0335(8) -0.0013(7) 0.0027(6) -0.0003(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 N11 1.9025(11) . ? Co1 N21 1.9080(11) . ? Co1 N14 1.9684(12) . ? N14 C14 1.3475(19) . ? N14 C54 1.3545(18) . ? C14 C24 1.388(2) . ? C14 H14A 0.9500 . ? C24 C34 1.381(2) . ? C24 H24A 0.9500 . ? C34 C44 1.381(2) . ? C34 H34A 0.9500 . ? C44 C54 1.380(2) . ? C44 H44A 0.9500 . ? C54 H54A 0.9500 . ? N11 C21 1.3415(17) . ? N11 C12 1.4208(16) . ? N21 C41 1.3356(16) . ? N21 C13 1.4262(16) . ? C11 C71 1.534(2) . ? C11 C61 1.535(2) . ? C11 C81 1.543(2) . ? C11 C21 1.5626(18) . ? C21 C31 1.4044(18) . ? C31 C41 1.4086(18) . ? C31 H31A 0.9500 . ? C41 C51 1.5543(18) . ? C51 C91 1.5339(19) . ? C51 C101 1.5380(19) . ? C51 C111 1.5414(19) . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C101 H10A 0.9800 . ? C101 H10B 0.9800 . ? C101 H10C 0.9800 . ? C111 H11A 0.9800 . ? C111 H11B 0.9800 . ? C111 H11C 0.9800 . ? C12 C62 1.4135(19) . ? C12 C22 1.4139(18) . ? C22 C32 1.3924(19) . ? C22 C72 1.522(2) . ? C32 C42 1.387(2) . ? C32 H32A 0.9500 . ? C42 C52 1.386(2) . ? C42 H42A 0.9500 . ? C52 C62 1.3959(19) . ? C52 H52A 0.9500 . ? C62 C102 1.5206(19) . ? C72 C82 1.529(2) . ? C72 C92 1.530(2) . ? C72 H72A 1.0000 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C102 C112 1.522(2) . ? C102 C122 1.538(2) . ? C102 H10D 1.0000 . ? C112 H11D 0.9800 . ? C112 H11E 0.9800 . ? C112 H11F 0.9800 . ? C122 H12A 0.9800 . ? C122 H12B 0.9800 . ? C122 H12C 0.9800 . ? C13 C23 1.4091(19) . ? C13 C63 1.4128(18) . ? C23 C33 1.3929(18) . ? C23 C73 1.5207(19) . ? C33 C43 1.386(2) . ? C33 H33A 0.9500 . ? C43 C53 1.386(2) . ? C43 H43A 0.9500 . ? C53 C63 1.3942(18) . ? C53 H53A 0.9500 . ? C63 C103 1.5150(19) . ? C73 C83 1.528(2) . ? C73 C93 1.532(2) . ? C73 H73A 1.0000 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C103 C113 1.530(2) . ? C103 C123 1.533(2) . ? C103 H10E 1.0000 . ? C113 H11G 0.9800 . ? C113 H11H 0.9800 . ? C113 H11I 0.9800 . ? C123 H12D 0.9800 . ? C123 H12E 0.9800 . ? C123 H12F 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 N11 Co1 N21 98.92(5) . . ? N11 Co1 N14 129.24(5) . . ? N21 Co1 N14 130.18(5) . . ? C14 N14 C54 117.63(12) . . ? C14 N14 Co1 120.29(10) . . ? C54 N14 Co1 115.64(9) . . ? N14 C14 C24 122.40(13) . . ? N14 C14 H14A 118.8 . . ? C24 C14 H14A 118.8 . . ? C34 C24 C14 119.23(14) . . ? C34 C24 H24A 120.4 . . ? C14 C24 H24A 120.4 . . ? C24 C34 C44 118.78(13) . . ? C24 C34 H34A 120.6 . . ? C44 C34 H34A 120.6 . . ? C54 C44 C34 119.25(14) . . ? C54 C44 H44A 120.4 . . ? C34 C44 H44A 120.4 . . ? N14 C54 C44 122.61(13) . . ? N14 C54 H54A 118.7 . . ? C44 C54 H54A 118.7 . . ? C21 N11 C12 126.65(11) . . ? C21 N11 Co1 123.33(9) . . ? C12 N11 Co1 109.57(8) . . ? C41 N21 C13 128.87(11) . . ? C41 N21 Co1 123.82(9) . . ? C13 N21 Co1 106.64(8) . . ? C71 C11 C61 107.04(12) . . ? C71 C11 C81 105.59(12) . . ? C61 C11 C81 109.79(12) . . ? C71 C11 C21 116.38(11) . . ? C61 C11 C21 109.82(12) . . ? C81 C11 C21 108.05(11) . . ? N11 C21 C31 120.96(12) . . ? N11 C21 C11 125.29(11) . . ? C31 C21 C11 113.69(11) . . ? C21 C31 C41 132.25(12) . . ? C21 C31 H31A 113.9 . . ? C41 C31 H31A 113.9 . . ? N21 C41 C31 120.53(12) . . ? N21 C41 C51 125.72(11) . . ? C31 C41 C51 113.75(11) . . ? C91 C51 C101 106.09(11) . . ? C91 C51 C111 107.02(11) . . ? C101 C51 C111 109.11(11) . . ? C91 C51 C41 116.15(11) . . ? C101 C51 C41 108.80(11) . . ? C111 C51 C41 109.47(11) . . ? C11 C61 H61A 109.5 . . ? C11 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C11 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C11 C71 H71A 109.5 . . ? C11 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C11 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C11 C81 H81A 109.5 . . ? C11 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C11 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C51 C91 H91A 109.5 . . ? C51 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? C51 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? C51 C101 H10A 109.5 . . ? C51 C101 H10B 109.5 . . ? H10A C101 H10B 109.5 . . ? C51 C101 H10C 109.5 . . ? H10A C101 H10C 109.5 . . ? H10B C101 H10C 109.5 . . ? C51 C111 H11A 109.5 . . ? C51 C111 H11B 109.5 . . ? H11A C111 H11B 109.5 . . ? C51 C111 H11C 109.5 . . ? H11A C111 H11C 109.5 . . ? H11B C111 H11C 109.5 . . ? C62 C12 C22 120.19(11) . . ? C62 C12 N11 120.27(11) . . ? C22 C12 N11 119.12(12) . . ? C32 C22 C12 118.87(12) . . ? C32 C22 C72 119.92(12) . . ? C12 C22 C72 121.07(12) . . ? C42 C32 C22 121.47(13) . . ? C42 C32 H32A 119.3 . . ? C22 C32 H32A 119.3 . . ? C52 C42 C32 119.21(13) . . ? C52 C42 H42A 120.4 . . ? C32 C42 H42A 120.4 . . ? C42 C52 C62 121.75(13) . . ? C42 C52 H52A 119.1 . . ? C62 C52 H52A 119.1 . . ? C52 C62 C12 118.47(12) . . ? C52 C62 C102 119.14(12) . . ? C12 C62 C102 122.38(11) . . ? C22 C72 C82 109.56(12) . . ? C22 C72 C92 113.34(12) . . ? C82 C72 C92 110.65(12) . . ? C22 C72 H72A 107.7 . . ? C82 C72 H72A 107.7 . . ? C92 C72 H72A 107.7 . . ? C72 C82 H82A 109.5 . . ? C72 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C72 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C72 C92 H92A 109.5 . . ? C72 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C72 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C62 C102 C112 111.22(12) . . ? C62 C102 C122 112.14(12) . . ? C112 C102 C122 108.88(13) . . ? C62 C102 H10D 108.2 . . ? C112 C102 H10D 108.2 . . ? C122 C102 H10D 108.2 . . ? C102 C112 H11D 109.5 . . ? C102 C112 H11E 109.5 . . ? H11D C112 H11E 109.5 . . ? C102 C112 H11F 109.5 . . ? H11D C112 H11F 109.5 . . ? H11E C112 H11F 109.5 . . ? C102 C122 H12A 109.5 . . ? C102 C122 H12B 109.5 . . ? H12A C122 H12B 109.5 . . ? C102 C122 H12C 109.5 . . ? H12A C122 H12C 109.5 . . ? H12B C122 H12C 109.5 . . ? C23 C13 C63 120.34(11) . . ? C23 C13 N21 119.47(11) . . ? C63 C13 N21 119.52(12) . . ? C33 C23 C13 118.72(12) . . ? C33 C23 C73 119.53(12) . . ? C13 C23 C73 121.74(11) . . ? C43 C33 C23 121.56(13) . . ? C43 C33 H33A 119.2 . . ? C23 C33 H33A 119.2 . . ? C53 C43 C33 119.17(12) . . ? C53 C43 H43A 120.4 . . ? C33 C43 H43A 120.4 . . ? C43 C53 C63 121.63(13) . . ? C43 C53 H53A 119.2 . . ? C63 C53 H53A 119.2 . . ? C53 C63 C13 118.51(12) . . ? C53 C63 C103 119.96(12) . . ? C13 C63 C103 121.52(11) . . ? C23 C73 C83 110.86(12) . . ? C23 C73 C93 111.58(11) . . ? C83 C73 C93 110.32(13) . . ? C23 C73 H73A 108.0 . . ? C83 C73 H73A 108.0 . . ? C93 C73 H73A 108.0 . . ? C73 C83 H83A 109.5 . . ? C73 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C73 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C73 C93 H93A 109.5 . . ? C73 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C73 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C63 C103 C113 112.30(12) . . ? C63 C103 C123 111.30(12) . . ? C113 C103 C123 108.94(12) . . ? C63 C103 H10E 108.1 . . ? C113 C103 H10E 108.1 . . ? C123 C103 H10E 108.1 . . ? C103 C113 H11G 109.5 . . ? C103 C113 H11H 109.5 . . ? H11G C113 H11H 109.5 . . ? C103 C113 H11I 109.5 . . ? H11G C113 H11I 109.5 . . ? H11H C113 H11I 109.5 . . ? C103 C123 H12D 109.5 . . ? C103 C123 H12E 109.5 . . ? H12D C123 H12E 109.5 . . ? C103 C123 H12F 109.5 . . ? H12D C123 H12F 109.5 . . ? H12E C123 H12F 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 N11 Co1 N14 C14 2.68(15) . . . . ? N21 Co1 N14 C14 164.83(10) . . . . ? N11 Co1 N14 C54 153.86(10) . . . . ? N21 Co1 N14 C54 -43.99(13) . . . . ? C54 N14 C14 C24 -3.5(2) . . . . ? Co1 N14 C14 C24 147.10(12) . . . . ? N14 C14 C24 C34 1.3(2) . . . . ? C14 C24 C34 C44 1.5(2) . . . . ? C24 C34 C44 C54 -2.0(2) . . . . ? C14 N14 C54 C44 3.0(2) . . . . ? Co1 N14 C54 C44 -148.98(12) . . . . ? C34 C44 C54 N14 -0.2(2) . . . . ? N21 Co1 N11 C21 2.77(12) . . . . ? N14 Co1 N11 C21 169.05(10) . . . . ? N21 Co1 N11 C12 -169.97(9) . . . . ? N14 Co1 N11 C12 -3.69(12) . . . . ? N11 Co1 N21 C41 -0.69(12) . . . . ? N14 Co1 N21 C41 -166.78(10) . . . . ? N11 Co1 N21 C13 -172.01(8) . . . . ? N14 Co1 N21 C13 21.89(11) . . . . ? C12 N11 C21 C31 166.51(13) . . . . ? Co1 N11 C21 C31 -4.96(18) . . . . ? C12 N11 C21 C11 -16.6(2) . . . . ? Co1 N11 C21 C11 171.97(10) . . . . ? C71 C11 C21 N11 -3.2(2) . . . . ? C61 C11 C21 N11 118.58(14) . . . . ? C81 C11 C21 N11 -121.69(14) . . . . ? C71 C11 C21 C31 173.94(13) . . . . ? C61 C11 C21 C31 -64.30(15) . . . . ? C81 C11 C21 C31 55.43(16) . . . . ? N11 C21 C31 C41 5.5(2) . . . . ? C11 C21 C31 C41 -171.80(14) . . . . ? C13 N21 C41 C31 170.12(13) . . . . ? Co1 N21 C41 C31 0.82(18) . . . . ? C13 N21 C41 C51 -9.2(2) . . . . ? Co1 N21 C41 C51 -178.50(9) . . . . ? C21 C31 C41 N21 -3.2(2) . . . . ? C21 C31 C41 C51 176.24(14) . . . . ? N21 C41 C51 C91 -1.43(19) . . . . ? C31 C41 C51 C91 179.21(12) . . . . ? N21 C41 C51 C101 -120.98(14) . . . . ? C31 C41 C51 C101 59.66(15) . . . . ? N21 C41 C51 C111 119.87(14) . . . . ? C31 C41 C51 C111 -59.49(15) . . . . ? C21 N11 C12 C62 109.96(15) . . . . ? Co1 N11 C12 C62 -77.60(13) . . . . ? C21 N11 C12 C22 -77.45(17) . . . . ? Co1 N11 C12 C22 94.99(12) . . . . ? C62 C12 C22 C32 -2.18(19) . . . . ? N11 C12 C22 C32 -174.78(12) . . . . ? C62 C12 C22 C72 173.54(12) . . . . ? N11 C12 C22 C72 0.94(18) . . . . ? C12 C22 C32 C42 1.1(2) . . . . ? C72 C22 C32 C42 -174.68(13) . . . . ? C22 C32 C42 C52 0.8(2) . . . . ? C32 C42 C52 C62 -1.6(2) . . . . ? C42 C52 C62 C12 0.5(2) . . . . ? C42 C52 C62 C102 179.86(13) . . . . ? C22 C12 C62 C52 1.40(19) . . . . ? N11 C12 C62 C52 173.91(11) . . . . ? C22 C12 C62 C102 -177.93(12) . . . . ? N11 C12 C62 C102 -5.42(19) . . . . ? C32 C22 C72 C82 80.86(16) . . . . ? C12 C22 C72 C82 -94.81(15) . . . . ? C32 C22 C72 C92 -43.26(18) . . . . ? C12 C22 C72 C92 141.06(13) . . . . ? C52 C62 C102 C112 -68.43(16) . . . . ? C12 C62 C102 C112 110.89(15) . . . . ? C52 C62 C102 C122 53.76(17) . . . . ? C12 C62 C102 C122 -126.92(15) . . . . ? C41 N21 C13 C23 -85.92(17) . . . . ? Co1 N21 C13 C23 84.81(12) . . . . ? C41 N21 C13 C63 103.39(16) . . . . ? Co1 N21 C13 C63 -85.88(12) . . . . ? C63 C13 C23 C33 2.83(19) . . . . ? N21 C13 C23 C33 -167.78(12) . . . . ? C63 C13 C23 C73 -178.07(12) . . . . ? N21 C13 C23 C73 11.31(18) . . . . ? C13 C23 C33 C43 -0.9(2) . . . . ? C73 C23 C33 C43 179.98(13) . . . . ? C23 C33 C43 C53 -1.4(2) . . . . ? C33 C43 C53 C63 1.9(2) . . . . ? C43 C53 C63 C13 0.0(2) . . . . ? C43 C53 C63 C103 -179.07(13) . . . . ? C23 C13 C63 C53 -2.40(19) . . . . ? N21 C13 C63 C53 168.20(12) . . . . ? C23 C13 C63 C103 176.68(12) . . . . ? N21 C13 C63 C103 -12.71(18) . . . . ? C33 C23 C73 C83 67.58(17) . . . . ? C13 C23 C73 C83 -111.51(15) . . . . ? C33 C23 C73 C93 -55.80(17) . . . . ? C13 C23 C73 C93 125.11(14) . . . . ? C53 C63 C103 C113 -70.27(16) . . . . ? C13 C63 C103 C113 110.66(14) . . . . ? C53 C63 C103 C123 52.16(17) . . . . ? C13 C63 C103 C123 -126.91(14) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 37.78 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 1.354 _refine_diff_density_min -0.636 _refine_diff_density_rms 0.080 #===END