# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Alan Welch' _publ_contact_author_email A.J.WELCH@HW.AC.UK _publ_section_title ; Unprecedented steric deformation of ortho-carborane ; loop_ _publ_author_name 'Alan Welch' 'David Ellis' 'Fabien Herisse' 'Brian W. Hutton' 'Stuart A Macgregor' ; F.MacIntosh ; 'David Mckay' 'Dmitry S. Perekalin' 'Victoria Petrie-Armstrong' 'Georgina Rosair' 'Hugo Tricas' # Attachment '2a_modified.cif' data_bjtaj3(2a) _database_code_depnum_ccdc_archive 'CCDC 688279' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H32 B10' _chemical_formula_sum 'C18 H32 B10' _chemical_formula_weight 356.535 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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' _cell_length_a 14.804(3) _cell_length_b 10.428(3) _cell_length_c 27.942(6) _cell_angle_alpha 90.00 _cell_angle_beta 100.501(15) _cell_angle_gamma 90.00 _cell_volume 4241.3(17) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3712 _cell_measurement_theta_min 2.40 _cell_measurement_theta_max 20.44 _exptl_crystal_description PLATE _exptl_crystal_colour clear _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.117 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1520 _exptl_absorpt_coefficient_mu 0.055 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.859 _exptl_absorpt_correction_T_max 0.984 _exptl_absorpt_process_details 'SADABS (Bruker, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 59225 _diffrn_reflns_av_R_equivalents 0.1145 _diffrn_reflns_av_sigmaI/netI 0.0951 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.40 _diffrn_reflns_theta_max 24.69 _reflns_number_total 7586 _reflns_number_gt 3614 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Freidel opposites merged because of insignificant anomalous scattering effects. Higher symmetry space group tried P2/n but could not be refined below 18%. ; _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^)+(0.0773P)^2^+2.5157P] 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 7586 _refine_ls_number_parameters 1025 _refine_ls_number_restraints 25 _refine_ls_R_factor_all 0.1709 _refine_ls_R_factor_gt 0.0621 _refine_ls_wR_factor_ref 0.1947 _refine_ls_wR_factor_gt 0.1403 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.024 _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 C1A C 0.4172(7) 0.2932(9) 0.1343(3) 0.022(2) Uani 1 1 d . . . B3A B 0.5253(8) 0.2336(12) 0.1608(4) 0.025(3) Uani 1 1 d . . . H3A H 0.5364 0.1402 0.1808 0.030 Uiso 1 1 calc R . . B2A B 0.4905(8) 0.2405(11) 0.0960(4) 0.027(3) Uani 1 1 d . . . H2A H 0.4785 0.1520 0.0729 0.032 Uiso 1 1 calc R . . B11A B 0.5412(8) 0.3805(11) 0.0760(4) 0.031(3) Uani 1 1 d . . . H11A H 0.5643 0.3832 0.0400 0.038 Uiso 1 1 calc R . . B12A B 0.6039(8) 0.4629(10) 0.1267(4) 0.028(3) Uani 1 1 d . . . H12A H 0.6668 0.5203 0.1242 0.034 Uiso 1 1 calc R . . B8A B 0.5939(7) 0.3697(10) 0.1791(4) 0.025(3) Uani 1 1 d . . . H8A H 0.6512 0.3656 0.2114 0.030 Uiso 1 1 calc R . . B6A B 0.4221(8) 0.3804(11) 0.0820(4) 0.029(3) Uani 1 1 d . . . H6A H 0.3642 0.3832 0.0500 0.034 Uiso 1 1 calc R . . B10A B 0.4918(8) 0.5156(11) 0.0997(4) 0.031(3) Uani 1 1 d . . . H10A H 0.4803 0.6078 0.0789 0.037 Uiso 1 1 calc R . . B9A B 0.5259(9) 0.5095(11) 0.1644(5) 0.031(3) Uani 1 1 d . . . H9A H 0.5378 0.5983 0.1872 0.037 Uiso 1 1 calc R . . B4A B 0.4770(8) 0.3703(11) 0.1846(4) 0.026(3) Uani 1 1 d . . . H4A H 0.4550 0.3666 0.2208 0.031 Uiso 1 1 calc R . . B5A B 0.4149(8) 0.4612(11) 0.1369(4) 0.028(3) Uani 1 1 d . . . H5A H 0.3528 0.5180 0.1414 0.034 Uiso 1 1 calc R . . C7A C 0.5975(7) 0.2935(9) 0.1250(3) 0.021(2) Uani 1 1 d . . . C2A C 0.3304(7) 0.2080(11) 0.1369(4) 0.033(3) Uani 1 1 d . . . C3A C 0.2702(7) 0.1928(12) 0.0875(4) 0.049(3) Uani 1 1 d . . . H3A1 H 0.3067 0.1584 0.0645 0.074 Uiso 1 1 calc R . . H3A2 H 0.2450 0.2765 0.0759 0.074 Uiso 1 1 calc R . . H3A3 H 0.2197 0.1337 0.0899 0.074 Uiso 1 1 calc R . . C4A C 0.2713(7) 0.2794(13) 0.1695(4) 0.055(3) Uani 1 1 d . . . H4A1 H 0.2201 0.2244 0.1744 0.082 Uiso 1 1 calc R . . H4A3 H 0.2471 0.3590 0.1534 0.082 Uiso 1 1 calc R . . H4A2 H 0.3095 0.2995 0.2011 0.082 Uiso 1 1 calc R . . C5A C 0.3603(7) 0.0789(11) 0.1582(4) 0.034(3) Uani 1 1 d . . . C6A C 0.3786(8) -0.0290(11) 0.1321(5) 0.052(3) Uani 1 1 d . . . H6A1 H 0.3738 -0.0384 0.0979 0.062 Uiso 1 1 calc R . . C8A C 0.4079(9) -0.1270(15) 0.1715(7) 0.120(9) Uani 1 1 d . . . H8A1 H 0.3665 -0.2021 0.1655 0.144 Uiso 1 1 calc R . . H8A2 H 0.4708 -0.1565 0.1700 0.144 Uiso 1 1 calc R . . C9A C 0.4064(12) -0.0807(19) 0.2163(7) 0.132(10) Uani 1 1 d . . . H9A1 H 0.4215 -0.1248 0.2465 0.158 Uiso 1 1 calc R . . C10A C 0.3780(9) 0.0449(14) 0.2088(4) 0.062(4) Uani 1 1 d . . . H9A2 H 0.3711 0.1024 0.2342 0.075 Uiso 1 1 calc R . . C11A C 0.6846(7) 0.2085(10) 0.1188(4) 0.028(2) Uani 1 1 d . . . C12A C 0.7500(7) 0.2892(11) 0.0952(4) 0.052(3) Uani 1 1 d . . . H1A1 H 0.8011 0.2357 0.0891 0.078 Uiso 1 1 calc R . . H1A3 H 0.7739 0.3599 0.1169 0.078 Uiso 1 1 calc R . . H1A2 H 0.7170 0.3239 0.0643 0.078 Uiso 1 1 calc R . . C13A C 0.7397(7) 0.1714(11) 0.1691(4) 0.038(3) Uani 1 1 d . . . H2A1 H 0.6986 0.1306 0.1884 0.057 Uiso 1 1 calc R . . H2A3 H 0.7667 0.2486 0.1859 0.057 Uiso 1 1 calc R . . H2A2 H 0.7887 0.1115 0.1650 0.057 Uiso 1 1 calc R . . C14A C 0.6533(6) 0.0913(9) 0.0903(4) 0.027(2) Uani 1 1 d . . . C15A C 0.6483(8) 0.0763(13) 0.0395(4) 0.059(4) Uani 1 1 d . . . H15A H 0.6645 0.1421 0.0192 0.070 Uiso 1 1 calc R . . C16A C 0.6175(7) -0.0432(12) 0.0225(4) 0.055(3) Uani 1 1 d . . . H16A H 0.6096 -0.0738 -0.0100 0.066 Uiso 1 1 calc R . . C17A C 0.6002(7) -0.1108(10) 0.0644(4) 0.049(3) Uani 1 1 d U . . H14A H 0.6371 -0.1906 0.0689 0.059 Uiso 1 1 calc R . . H17B H 0.5344 -0.1341 0.0602 0.059 Uiso 1 1 calc R . . C18A C 0.6262(8) -0.0248(11) 0.1081(5) 0.053(4) Uani 1 1 d . . . H18A H 0.6245 -0.0455 0.1411 0.064 Uiso 1 1 calc R . . C1B C 0.5996(7) 0.3534(10) 0.3772(4) 0.033(3) Uani 1 1 d . . . B2B B 0.5203(8) 0.2996(12) 0.4093(4) 0.028(3) Uani 1 1 d . . . H2B H 0.5279 0.2074 0.4302 0.034 Uiso 1 1 calc R . . B3B B 0.4952(8) 0.3028(12) 0.3443(4) 0.029(3) Uani 1 1 d . . . H3B H 0.4855 0.2135 0.3217 0.034 Uiso 1 1 calc R . . B4B B 0.5506(8) 0.4368(12) 0.3260(4) 0.029(3) Uani 1 1 d . . . H4B H 0.5795 0.4362 0.2916 0.035 Uiso 1 1 calc R . . B5B B 0.6066(8) 0.5180(11) 0.3776(4) 0.030(3) Uani 1 1 d . . . H5B H 0.6718 0.5721 0.3769 0.036 Uiso 1 1 calc R . . B6B B 0.5890(7) 0.4342(13) 0.4306(4) 0.038(3) Uani 1 1 d . . . H6B H 0.6417 0.4334 0.4649 0.046 Uiso 1 1 calc R . . C7B C 0.4184(7) 0.3570(10) 0.3781(4) 0.033(3) Uani 1 1 d . . . B8B B 0.4286(8) 0.4411(12) 0.3259(4) 0.032(3) Uani 1 1 d . . . H8B H 0.3750 0.4442 0.2920 0.039 Uiso 1 1 calc R . . B9B B 0.4979(8) 0.5759(12) 0.3461(5) 0.039(3) Uani 1 1 d . . . H9B H 0.4908 0.6679 0.3251 0.047 Uiso 1 1 calc R . . B10B B 0.5220(9) 0.5707(13) 0.4119(5) 0.044(3) Uani 1 1 d . . . H10B H 0.5307 0.6601 0.4345 0.053 Uiso 1 1 calc R . . B11B B 0.4678(8) 0.4338(13) 0.4296(4) 0.042(3) Uani 1 1 d . . . H11B H 0.4387 0.4310 0.4638 0.051 Uiso 1 1 calc R . . B12B B 0.4130(8) 0.5218(11) 0.3796(4) 0.035(3) Uani 1 1 d . . . H12B H 0.3491 0.5781 0.3808 0.042 Uiso 1 1 calc R . . C2B C 0.6866(7) 0.2678(10) 0.3757(4) 0.033(3) Uani 1 1 d . . . C3B C 0.7382(7) 0.2366(12) 0.4281(4) 0.054(3) Uani 1 1 d . . . H3B2 H 0.6970 0.1904 0.4458 0.081 Uiso 1 1 calc R . . H3B1 H 0.7582 0.3166 0.4452 0.081 Uiso 1 1 calc R . . H3B3 H 0.7920 0.1832 0.4262 0.081 Uiso 1 1 calc R . . C4B C 0.7561(7) 0.3375(11) 0.3500(4) 0.043(3) Uani 1 1 d . . . H4B1 H 0.8100 0.2828 0.3503 0.065 Uiso 1 1 calc R . . H4B2 H 0.7751 0.4179 0.3671 0.065 Uiso 1 1 calc R . . H4B3 H 0.7275 0.3564 0.3163 0.065 Uiso 1 1 calc R . . C5B C 0.6578(7) 0.1417(9) 0.3499(4) 0.030(3) Uani 1 1 d . . . C10B C 0.6497(7) 0.1192(11) 0.2989(4) 0.039(3) Uani 1 1 d . . . H9B2 H 0.6645 0.1795 0.2761 0.047 Uiso 1 1 calc R . . C9B C 0.6166(8) -0.0059(12) 0.2875(5) 0.056(4) Uani 1 1 d . . . H9B1 H 0.6037 -0.0430 0.2559 0.068 Uiso 1 1 calc R . . C8B C 0.6065(8) -0.0640(13) 0.3297(6) 0.068(4) Uani 1 1 d . . . H8B1 H 0.5867 -0.1498 0.3325 0.082 Uiso 1 1 calc R . . C6B C 0.6319(7) 0.0292(11) 0.3713(5) 0.051(3) Uani 1 1 d U . . H6B1 H 0.5788 0.0453 0.3875 0.061 Uiso 1 1 calc R . . H6B2 H 0.6834 -0.0045 0.3957 0.061 Uiso 1 1 calc R . . C11B C 0.3257(7) 0.2723(10) 0.3769(4) 0.033(3) Uani 1 1 d . . . C12B C 0.2722(7) 0.2572(11) 0.3251(4) 0.044(3) Uani 1 1 d . . . H12D H 0.2534 0.3418 0.3116 0.066 Uiso 1 1 calc R . . H12E H 0.2175 0.2045 0.3255 0.066 Uiso 1 1 calc R . . H12F H 0.3112 0.2155 0.3049 0.066 Uiso 1 1 calc R . . C13B C 0.2635(7) 0.3422(12) 0.4077(4) 0.053(3) Uani 1 1 d . . . H13D H 0.2485 0.4281 0.3943 0.080 Uiso 1 1 calc R . . H13E H 0.2959 0.3496 0.4414 0.080 Uiso 1 1 calc R . . H13F H 0.2067 0.2932 0.4068 0.080 Uiso 1 1 calc R . . C14B C 0.3530(7) 0.1440(11) 0.3988(4) 0.039(3) Uani 1 1 d . . . C1C C 0.8976(6) 0.6304(9) 0.2484(3) 0.025(2) Uani 1 1 d . . . B2C B 1.0063(7) 0.6816(11) 0.2791(4) 0.027(3) Uani 1 1 d . . . H2C H 1.0190 0.7700 0.3021 0.033 Uiso 1 1 calc R . . B3C B 0.9741(8) 0.6941(11) 0.2149(4) 0.029(3) Uani 1 1 d . . . H3C H 0.9645 0.7891 0.1959 0.035 Uiso 1 1 calc R . . B4C B 0.9058(8) 0.5568(11) 0.1941(4) 0.036(3) Uani 1 1 d . . . H4C H 0.8505 0.5609 0.1609 0.044 Uiso 1 1 calc R . . B5C B 0.8918(9) 0.4671(12) 0.2442(4) 0.040(3) Uani 1 1 d . . . H5C H 0.8265 0.4128 0.2444 0.048 Uiso 1 1 calc R . . B6C B 0.9532(8) 0.5432(12) 0.2984(4) 0.038(3) Uani 1 1 d . . . H6C H 0.9300 0.5404 0.3344 0.045 Uiso 1 1 calc R . . C7C C 1.0795(7) 0.6307(10) 0.2438(4) 0.034(3) Uani 1 1 d . . . B8C B 1.0232(8) 0.5597(12) 0.1895(4) 0.042(3) Uani 1 1 d . . . H8C H 1.0471 0.5668 0.1538 0.050 Uiso 1 1 calc R . . B9C B 0.9724(9) 0.4178(13) 0.2085(5) 0.050(4) Uani 1 1 d . . . H9C H 0.9634 0.3303 0.1849 0.060 Uiso 1 1 calc R . . B10C B 0.9981(9) 0.4049(12) 0.2730(5) 0.045(4) Uani 1 1 d . . . H10C H 1.0037 0.3092 0.2915 0.055 Uiso 1 1 calc R . . B11C B 1.0688(8) 0.5399(11) 0.2946(4) 0.035(3) Uani 1 1 d . . . H11C H 1.1230 0.5326 0.3282 0.042 Uiso 1 1 calc R . . B12C B 1.0824(9) 0.4658(12) 0.2404(5) 0.045(4) Uani 1 1 d . . . H12C H 1.1466 0.4110 0.2382 0.054 Uiso 1 1 calc R . . C2C C 0.8117(6) 0.7161(9) 0.2521(3) 0.022(2) Uani 1 1 d . . . C3C C 0.7439(6) 0.6412(9) 0.2773(4) 0.032(3) Uani 1 1 d . . . H3C1 H 0.7756 0.6111 0.3091 0.048 Uiso 1 1 calc R . . H3C3 H 0.7199 0.5675 0.2571 0.048 Uiso 1 1 calc R . . H3C2 H 0.6929 0.6975 0.2816 0.048 Uiso 1 1 calc R . . C4C C 0.7608(7) 0.7583(12) 0.2014(3) 0.050(3) Uani 1 1 d . . . H4C1 H 0.7124 0.8198 0.2051 0.074 Uiso 1 1 calc R . . H4C2 H 0.7331 0.6832 0.1833 0.074 Uiso 1 1 calc R . . H4C3 H 0.8043 0.7988 0.1835 0.074 Uiso 1 1 calc R . . C5C C 0.8429(7) 0.8345(9) 0.2830(4) 0.031(3) Uani 1 1 d . . . C10C C 0.8483(7) 0.8475(10) 0.3335(4) 0.035(3) Uani 1 1 d . . . H9C2 H 0.8335 0.7833 0.3549 0.042 Uiso 1 1 calc R . . C9C C 0.8806(9) 0.9764(14) 0.3471(5) 0.067(4) Uani 1 1 d . . . H9C1 H 0.8905 1.0113 0.3791 0.080 Uiso 1 1 calc R . . C8C C 0.8943(8) 1.0391(11) 0.3055(5) 0.057(4) Uani 1 1 d . . . H8C1 H 0.9159 1.1245 0.3038 0.068 Uiso 1 1 calc R . . C6C C 0.8707(8) 0.9549(11) 0.2663(4) 0.044(3) Uani 1 1 d . . . H6C1 H 0.9241 0.9424 0.2500 0.053 Uiso 1 1 calc R . . H6C2 H 0.8199 0.9919 0.2423 0.053 Uiso 1 1 calc R . . C11C C 1.1681(7) 0.7155(11) 0.2411(4) 0.040(3) Uani 1 1 d . . . C12C C 1.2262(7) 0.7275(12) 0.2930(4) 0.058(4) Uani 1 1 d . . . H12G H 1.2468 0.6422 0.3050 0.087 Uiso 1 1 calc R . . H12H H 1.1887 0.7659 0.3147 0.087 Uiso 1 1 calc R . . H12I H 1.2797 0.7820 0.2920 0.087 Uiso 1 1 calc R . . C13C C 1.2312(8) 0.6487(13) 0.2105(5) 0.068(4) Uani 1 1 d . . . H13G H 1.1988 0.6401 0.1768 0.102 Uiso 1 1 calc R . . H13H H 1.2481 0.5635 0.2241 0.102 Uiso 1 1 calc R . . H13I H 1.2869 0.7001 0.2113 0.102 Uiso 1 1 calc R . . C14C C 1.1402(7) 0.8463(11) 0.2218(4) 0.043(3) Uani 1 1 d . . . C15C C 1.1247(8) 0.9513(12) 0.2479(5) 0.056(3) Uani 1 1 d . . . H15C H 1.1336 0.9536 0.2824 0.067 Uiso 1 1 calc R . . C16C C 1.0920(9) 1.0623(15) 0.2161(5) 0.082(5) Uani 1 1 d . . . H16C H 1.0747 1.1448 0.2257 0.098 Uiso 1 1 calc R . . C17C C 1.0923(8) 1.0198(13) 0.1705(5) 0.066(4) Uani 1 1 d . . . H17E H 1.0728 1.0696 0.1421 0.079 Uiso 1 1 calc R . . C18C C 1.1281(9) 0.8808(14) 0.1700(5) 0.071(4) Uani 1 1 d . . . H18C H 1.0828 0.8243 0.1497 0.085 Uiso 1 1 calc R . . H18D H 1.1871 0.8770 0.1580 0.085 Uiso 1 1 calc R . . C1D C 0.9078(6) 0.5826(9) -0.0005(3) 0.018(2) Uani 1 1 d . . . B5D B 1.0117(7) 0.6369(11) 0.0323(4) 0.022(3) Uani 1 1 d . . . H5D H 1.0203 0.7284 0.0537 0.027 Uiso 1 1 calc R . . B4D B 0.9578(8) 0.5011(11) 0.0523(4) 0.027(3) Uani 1 1 d . . . H4D H 0.9295 0.5027 0.0869 0.033 Uiso 1 1 calc R . . B3D B 0.9026(9) 0.4138(10) -0.0010(4) 0.029(3) Uani 1 1 d . . . H3D H 0.8375 0.3586 -0.0018 0.035 Uiso 1 1 calc R . . B9D B 1.0747(8) 0.4992(11) 0.0521(4) 0.027(3) Uani 1 1 d . . . H9D H 1.1253 0.4987 0.0871 0.032 Uiso 1 1 calc R . . B8D B 1.0097(9) 0.3610(11) 0.0317(4) 0.029(3) Uani 1 1 d . . . H8D H 1.0158 0.2690 0.0528 0.035 Uiso 1 1 calc R . . C2D C 0.8199(6) 0.6655(9) -0.0006(3) 0.022(2) Uani 1 1 d . . . C3D C 0.7681(7) 0.6877(10) -0.0532(3) 0.034(3) Uani 1 1 d . . . H3D1 H 0.7175 0.7480 -0.0528 0.051 Uiso 1 1 calc R . . H3D2 H 0.7436 0.6060 -0.0672 0.051 Uiso 1 1 calc R . . H3D3 H 0.8105 0.7233 -0.0729 0.051 Uiso 1 1 calc R . . C4D C 0.7514(7) 0.6018(10) 0.0261(4) 0.035(3) Uani 1 1 d . . . H4D1 H 0.7809 0.5843 0.0598 0.052 Uiso 1 1 calc R . . H4D2 H 0.7304 0.5210 0.0098 0.052 Uiso 1 1 calc R . . H4D3 H 0.6987 0.6588 0.0258 0.052 Uiso 1 1 calc R . . C5D C 0.8480(7) 0.7949(10) 0.0217(4) 0.029(3) Uani 1 1 d . . . C6D C 0.8690(8) 0.9043(9) -0.0006(5) 0.045(3) Uani 1 1 d . . . H6D H 0.8674 0.9130 -0.0346 0.054 Uiso 1 1 calc R . . C7D C 0.8936(9) 1.0035(12) 0.0342(5) 0.057(4) Uani 1 1 d . . . H7D H 0.9128 1.0874 0.0273 0.068 Uiso 1 1 calc R . . C8D C 0.8852(8) 0.9588(13) 0.0790(5) 0.065(4) Uani 1 1 d . . . H8D1 H 0.8962 1.0066 0.1085 0.077 Uiso 1 1 calc R . . C9D C 0.8562(8) 0.8239(11) 0.0740(4) 0.045(3) Uani 1 1 d . . . H9D1 H 0.7965 0.8118 0.0846 0.053 Uiso 1 1 calc R . . H9D2 H 0.9024 0.7676 0.0938 0.053 Uiso 1 1 calc R . . C1E C 0.0885(7) 0.6700(9) 0.4949(4) 0.025(2) Uani 1 1 d . . . B3E B 0.0949(9) 0.5053(10) 0.4944(5) 0.035(3) Uani 1 1 d . . . H3E H 0.1583 0.4504 0.4907 0.042 Uiso 1 1 calc R . . B4E B 0.0306(8) 0.5922(11) 0.4438(4) 0.030(3) Uani 1 1 d . . . H4E H 0.0513 0.5957 0.4072 0.036 Uiso 1 1 calc R . . B5E B -0.0186(8) 0.7232(11) 0.4687(4) 0.022(3) Uani 1 1 d . . . H5E H -0.0322 0.8150 0.4479 0.026 Uiso 1 1 calc R . . B8E B -0.0163(9) 0.4515(12) 0.4675(5) 0.046(4) Uani 1 1 d . . . H8E H -0.0267 0.3601 0.4462 0.055 Uiso 1 1 calc R . . B9E B -0.0853(8) 0.5887(11) 0.4512(4) 0.030(3) Uani 1 1 d . . . H9E H -0.1426 0.5879 0.4189 0.036 Uiso 1 1 calc R . . C2E C 0.1767(6) 0.7514(9) 0.4887(3) 0.020(2) Uani 1 1 d . . . C3E C 0.2386(7) 0.6808(11) 0.4596(4) 0.046(3) Uani 1 1 d . . . H3E1 H 0.2040 0.6608 0.4271 0.069 Uiso 1 1 calc R . . H3E2 H 0.2605 0.6010 0.4764 0.069 Uiso 1 1 calc R . . H3E3 H 0.2913 0.7351 0.4566 0.069 Uiso 1 1 calc R . . C4E C 0.2346(7) 0.7825(12) 0.5387(4) 0.041(3) Uani 1 1 d . . . H4E1 H 0.2847 0.8406 0.5346 0.062 Uiso 1 1 calc R . . H4E2 H 0.2603 0.7031 0.5543 0.062 Uiso 1 1 calc R . . H4E3 H 0.1958 0.8238 0.5591 0.062 Uiso 1 1 calc R . . C5E C 0.1464(7) 0.8797(10) 0.4645(4) 0.032(3) Uani 1 1 d . . . C6E C 0.1371(8) 0.9054(13) 0.4121(4) 0.055(4) Uani 1 1 d . . . H6E1 H 0.0918 0.8479 0.3923 0.066 Uiso 1 1 calc R . . H6E2 H 0.1966 0.8995 0.4009 0.066 Uiso 1 1 calc R . . C7E C 0.1014(8) 1.0476(12) 0.4119(5) 0.067(4) Uani 1 1 d U . . H7E H 0.0838 1.0967 0.3831 0.081 Uiso 1 1 calc R . . C8E C 0.0984(8) 1.0918(12) 0.4561(5) 0.067(4) Uani 1 1 d U . . H8E1 H 0.0825 1.1759 0.4648 0.080 Uiso 1 1 calc R . . C9E C 0.1231(9) 0.9903(11) 0.4863(5) 0.055(4) Uani 1 1 d . . . H9E1 H 0.1242 0.9953 0.5204 0.066 Uiso 1 1 calc R . . C15B C 0.3727(8) 0.0359(12) 0.3738(5) 0.050(3) Uani 1 1 d . . . H15B H 0.3690 0.0308 0.3395 0.060 Uiso 1 1 calc R . . C17B C 0.3983(9) -0.0201(16) 0.4545(6) 0.082(6) Uani 1 1 d . . . H17C H 0.4160 -0.0648 0.4844 0.098 Uiso 1 1 calc R . . C16B C 0.4002(9) -0.0705(14) 0.4084(6) 0.083(5) Uani 1 1 d . . . H16B H 0.3568 -0.1432 0.4013 0.100 Uiso 1 1 calc R . . H16D H 0.4627 -0.1010 0.4064 0.100 Uiso 1 1 calc R . . C18B C 0.3656(8) 0.1083(15) 0.4498(5) 0.068(4) Uani 1 1 d . . . H18B H 0.3541 0.1616 0.4756 0.082 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 C1A 0.022(5) 0.029(5) 0.013(4) -0.001(4) -0.001(4) 0.010(4) B3A 0.020(6) 0.046(7) 0.010(5) -0.001(5) 0.005(4) 0.000(5) B2A 0.028(7) 0.036(6) 0.016(6) 0.004(4) 0.002(5) 0.009(5) B11A 0.032(6) 0.032(6) 0.030(6) 0.013(5) 0.006(5) 0.008(5) B12A 0.027(6) 0.014(5) 0.046(7) 0.006(5) 0.013(5) 0.002(4) B8A 0.012(5) 0.024(5) 0.035(6) 0.006(5) -0.004(4) 0.007(4) B6A 0.034(6) 0.036(6) 0.017(5) 0.005(5) 0.008(4) 0.009(5) B10A 0.026(6) 0.024(6) 0.040(6) 0.013(5) 0.001(5) 0.004(4) B9A 0.030(7) 0.022(6) 0.041(6) -0.003(5) 0.005(5) 0.001(5) B4A 0.021(6) 0.032(6) 0.027(6) -0.007(5) 0.010(5) -0.007(5) B5A 0.024(6) 0.029(6) 0.032(6) -0.005(5) 0.009(5) 0.011(5) C7A 0.021(5) 0.020(5) 0.020(5) 0.005(4) -0.001(4) -0.002(4) C2A 0.027(6) 0.045(6) 0.030(6) -0.011(5) 0.010(5) -0.004(5) C3A 0.032(6) 0.064(7) 0.047(7) -0.005(5) -0.007(5) -0.003(5) C4A 0.030(6) 0.078(8) 0.062(8) -0.016(7) 0.025(6) -0.012(6) C5A 0.018(5) 0.039(6) 0.044(6) -0.004(5) 0.002(5) -0.016(4) C6A 0.052(8) 0.032(7) 0.076(8) -0.005(6) 0.024(6) -0.002(6) C8A 0.019(6) 0.053(9) 0.28(3) 0.056(13) 0.017(11) 0.008(6) C9A 0.077(11) 0.102(14) 0.179(18) 0.092(13) -0.074(12) -0.055(9) C10A 0.080(9) 0.066(9) 0.035(6) 0.012(6) -0.005(6) -0.042(7) C11A 0.023(5) 0.034(5) 0.027(5) 0.003(4) 0.007(4) 0.003(4) C12A 0.035(7) 0.056(7) 0.073(8) 0.015(6) 0.035(6) 0.013(5) C13A 0.025(6) 0.051(6) 0.033(6) 0.000(5) -0.004(5) 0.010(5) C14A 0.017(5) 0.028(5) 0.038(6) 0.003(4) 0.011(4) 0.010(4) C15A 0.059(8) 0.074(9) 0.037(7) -0.018(6) -0.006(6) 0.029(6) C16A 0.058(7) 0.066(8) 0.036(6) -0.010(6) -0.003(5) 0.011(6) C17A 0.015(4) 0.047(6) 0.084(7) -0.021(5) 0.005(5) 0.006(4) C18A 0.033(7) 0.042(7) 0.089(9) -0.006(6) 0.025(6) 0.000(6) C1B 0.032(6) 0.039(6) 0.028(5) -0.007(4) 0.003(4) -0.002(5) B2B 0.027(6) 0.047(7) 0.011(5) 0.002(5) 0.005(4) -0.005(5) B3B 0.029(7) 0.038(7) 0.021(6) -0.006(5) 0.012(5) -0.006(5) B4B 0.022(6) 0.033(6) 0.034(6) -0.008(5) 0.007(5) -0.004(5) B5B 0.021(6) 0.036(6) 0.032(6) -0.014(5) 0.007(5) -0.013(5) B6B 0.019(5) 0.072(8) 0.025(6) -0.017(6) 0.005(4) -0.009(5) C7B 0.029(5) 0.037(6) 0.032(5) -0.007(4) 0.003(4) -0.004(4) B8B 0.022(6) 0.044(7) 0.031(6) -0.011(5) 0.005(5) 0.000(5) B9B 0.023(6) 0.035(7) 0.061(8) -0.005(6) 0.012(5) 0.003(5) B10B 0.031(6) 0.053(8) 0.049(7) -0.029(6) 0.012(5) -0.008(6) B11B 0.028(6) 0.067(8) 0.036(7) -0.023(6) 0.017(5) -0.015(6) B12B 0.022(5) 0.035(6) 0.048(7) -0.023(5) 0.009(5) -0.002(5) C2B 0.029(6) 0.040(6) 0.029(5) 0.004(4) 0.006(4) -0.001(5) C3B 0.036(6) 0.093(8) 0.032(6) 0.011(5) 0.001(5) 0.009(6) C4B 0.028(6) 0.043(6) 0.064(7) -0.004(5) 0.024(5) -0.001(5) C5B 0.013(5) 0.029(6) 0.048(6) 0.011(5) 0.008(4) 0.000(4) C10B 0.033(6) 0.044(7) 0.039(7) -0.006(5) 0.001(5) 0.007(5) C9B 0.027(6) 0.040(7) 0.096(10) -0.022(7) -0.004(6) 0.002(5) C8B 0.027(6) 0.030(6) 0.145(14) -0.010(8) 0.010(7) -0.003(5) C6B 0.018(5) 0.047(6) 0.093(7) 0.010(5) 0.022(5) 0.009(4) C11B 0.029(6) 0.034(5) 0.039(6) -0.009(4) 0.015(5) -0.002(4) C12B 0.032(6) 0.050(6) 0.047(6) 0.002(5) 0.000(5) -0.002(5) C13B 0.030(6) 0.077(8) 0.060(7) -0.035(6) 0.025(5) -0.023(5) C14B 0.020(6) 0.055(7) 0.045(7) -0.002(6) 0.011(5) -0.011(5) C1C 0.017(5) 0.041(6) 0.020(5) -0.002(4) 0.010(4) -0.007(4) B2C 0.009(5) 0.047(7) 0.026(6) -0.012(5) 0.003(4) 0.002(4) B3C 0.017(5) 0.042(6) 0.027(6) -0.007(5) 0.003(4) -0.015(5) B4C 0.043(7) 0.048(7) 0.020(6) -0.020(5) 0.012(5) -0.018(5) B5C 0.040(7) 0.047(8) 0.033(6) -0.007(5) 0.007(5) 0.001(6) B6C 0.039(7) 0.049(7) 0.024(6) 0.002(5) 0.002(5) 0.010(6) C7C 0.022(5) 0.052(6) 0.029(5) -0.019(4) 0.009(4) -0.013(4) B8C 0.030(6) 0.069(9) 0.024(6) -0.024(6) -0.003(5) -0.008(6) B9C 0.030(7) 0.070(9) 0.053(8) -0.036(7) 0.012(6) -0.003(6) B10C 0.046(8) 0.041(7) 0.049(8) -0.014(6) 0.007(6) 0.008(5) B11C 0.025(6) 0.044(7) 0.034(6) 0.001(5) -0.002(5) 0.012(5) B12C 0.038(7) 0.045(8) 0.049(7) -0.015(6) 0.000(6) -0.002(6) C2C 0.014(5) 0.034(5) 0.019(4) 0.006(4) 0.001(4) 0.001(4) C3C 0.021(5) 0.036(5) 0.039(6) 0.002(4) 0.007(4) -0.011(4) C4C 0.027(6) 0.089(8) 0.031(5) 0.011(5) 0.001(4) 0.010(6) C5C 0.015(5) 0.037(6) 0.039(6) -0.001(5) 0.001(4) -0.005(4) C10C 0.049(7) 0.034(6) 0.024(5) -0.001(4) 0.011(4) 0.000(5) C9C 0.058(8) 0.069(9) 0.069(8) -0.016(7) 0.002(6) 0.005(7) C8C 0.029(6) 0.031(6) 0.110(10) -0.018(6) 0.012(6) -0.010(5) C6C 0.036(6) 0.052(7) 0.048(6) 0.028(6) 0.014(5) 0.011(5) C11C 0.010(5) 0.064(7) 0.043(6) -0.025(5) -0.001(4) -0.007(5) C12C 0.021(6) 0.090(9) 0.060(7) -0.029(6) -0.004(5) -0.012(5) C13C 0.037(7) 0.081(9) 0.097(10) -0.052(7) 0.039(7) -0.019(6) C14C 0.020(5) 0.062(8) 0.045(6) -0.006(6) 0.007(5) -0.014(5) C15C 0.047(7) 0.052(7) 0.077(8) -0.003(6) 0.033(6) 0.003(6) C16C 0.049(8) 0.100(12) 0.102(11) 0.004(9) 0.025(7) -0.038(7) C17C 0.050(7) 0.070(9) 0.074(8) 0.010(7) -0.001(6) -0.037(6) C18C 0.042(7) 0.097(11) 0.069(9) -0.012(8) -0.002(6) -0.037(7) C1D 0.019(5) 0.027(5) 0.008(4) 0.004(4) 0.002(4) -0.009(4) B5D 0.008(5) 0.037(6) 0.021(6) 0.003(5) 0.003(4) 0.000(4) B4D 0.040(7) 0.028(6) 0.012(5) 0.009(4) 0.001(5) 0.002(5) B3D 0.045(7) 0.015(5) 0.028(6) -0.001(4) 0.009(5) -0.002(5) B9D 0.042(7) 0.025(6) 0.011(5) 0.003(4) 0.000(5) 0.005(5) B8D 0.051(7) 0.026(6) 0.010(5) -0.003(4) 0.003(5) -0.001(5) C2D 0.017(5) 0.024(5) 0.025(5) 0.001(4) 0.002(4) -0.009(4) C3D 0.023(5) 0.040(6) 0.037(6) 0.009(4) -0.003(5) 0.005(4) C4D 0.032(6) 0.033(5) 0.039(6) 0.006(5) 0.007(5) -0.014(5) C5D 0.018(5) 0.028(6) 0.039(6) -0.008(5) 0.003(5) 0.005(4) C6D 0.049(7) 0.022(6) 0.074(8) 0.000(5) 0.035(6) -0.003(5) C7D 0.044(7) 0.031(6) 0.100(10) -0.026(7) 0.025(7) -0.012(5) C8D 0.037(7) 0.059(9) 0.089(10) -0.044(8) -0.012(7) 0.015(6) C9D 0.037(7) 0.052(7) 0.043(7) -0.010(6) 0.003(5) 0.013(6) C1E 0.024(6) 0.025(5) 0.030(6) -0.006(4) 0.013(4) -0.004(4) B3E 0.034(7) 0.007(5) 0.060(8) -0.004(5) 0.002(6) 0.000(4) B4E 0.024(6) 0.027(6) 0.039(7) -0.008(5) 0.006(5) 0.003(5) B5E 0.016(6) 0.021(6) 0.026(6) 0.001(4) -0.001(5) 0.004(4) B8E 0.029(7) 0.024(6) 0.087(10) -0.012(6) 0.017(7) -0.002(5) B9E 0.027(6) 0.030(6) 0.034(7) -0.015(5) 0.008(5) -0.010(5) C2E 0.016(5) 0.020(5) 0.025(5) -0.004(4) 0.004(4) 0.002(4) C3E 0.039(7) 0.031(6) 0.076(8) -0.018(5) 0.032(6) -0.003(5) C4E 0.025(6) 0.061(7) 0.037(6) 0.009(5) 0.001(5) -0.018(5) C5E 0.026(6) 0.030(6) 0.040(6) 0.019(5) 0.004(5) 0.002(4) C6E 0.046(6) 0.075(9) 0.042(6) 0.017(6) -0.001(5) -0.039(6) C7E 0.045(6) 0.050(6) 0.092(8) 0.043(6) -0.026(6) -0.022(5) C8E 0.042(6) 0.041(6) 0.117(8) 0.023(6) 0.014(6) -0.019(5) C9E 0.052(8) 0.025(6) 0.097(10) 0.009(6) 0.040(7) -0.010(6) C15B 0.045(7) 0.048(7) 0.060(8) 0.010(6) 0.020(6) -0.006(6) C17B 0.036(7) 0.107(14) 0.095(11) 0.060(10) -0.004(7) -0.015(8) C16B 0.024(6) 0.059(8) 0.174(16) 0.044(10) 0.037(8) -0.006(6) C18B 0.047(8) 0.114(12) 0.044(7) 0.008(7) 0.013(6) -0.043(8) _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 C1A C2A 1.575(14) . ? C1A B4A 1.717(14) . ? C1A B6A 1.735(14) . ? C1A B2A 1.747(15) . ? C1A B3A 1.751(14) . ? C1A B5A 1.754(14) . ? B3A C7A 1.710(15) . ? B3A B8A 1.767(16) . ? B3A B4A 1.777(16) . ? B3A B2A 1.794(16) . ? B3A H3A 1.1200 . ? B2A C7A 1.733(14) . ? B2A B6A 1.779(16) . ? B2A B11A 1.777(16) . ? B2A H2A 1.1200 . ? B11A C7A 1.727(14) . ? B11A B12A 1.769(16) . ? B11A B10A 1.772(17) . ? B11A B6A 1.801(16) . ? B11A H11A 1.1200 . ? B12A B9A 1.766(18) . ? B12A C7A 1.769(13) . ? B12A B10A 1.780(16) . ? B12A B8A 1.786(16) . ? B12A H12A 1.1200 . ? B8A C7A 1.716(14) . ? B8A B4A 1.766(15) . ? B8A B9A 1.777(15) . ? B8A H8A 1.1200 . ? B6A B10A 1.764(16) . ? B6A B5A 1.771(15) . ? B6A H6A 1.1200 . ? B10A B5A 1.769(17) . ? B10A B9A 1.786(18) . ? B10A H10A 1.1200 . ? B9A B5A 1.757(17) . ? B9A B4A 1.760(16) . ? B9A H9A 1.1200 . ? B4A B5A 1.753(15) . ? B4A H4A 1.1200 . ? B5A H5A 1.1200 . ? C7A C11A 1.601(14) . ? C2A C5A 1.506(16) . ? C2A C3A 1.510(13) . ? C2A C4A 1.562(15) . ? C3A H3A1 0.9800 . ? C3A H3A2 0.9800 . ? C3A H3A3 0.9800 . ? C4A H4A1 0.9800 . ? C4A H4A3 0.9800 . ? C4A H4A2 0.9800 . ? C5A C6A 1.395(16) . ? C5A C10A 1.433(15) . ? C6A C8A 1.51(2) . ? C6A H6A1 0.9500 . ? C8A C9A 1.35(3) . ? C8A H8A1 0.9900 . ? C8A H8A2 0.9900 . ? C9A C10A 1.38(2) . ? C9A H9A1 0.9500 . ? C10A H9A2 0.9500 . ? C11A C14A 1.486(14) . ? C11A C12A 1.521(14) . ? C11A C13A 1.540(13) . ? C12A H1A1 0.9800 . ? C12A H1A3 0.9800 . ? C12A H1A2 0.9800 . ? C13A H2A1 0.9800 . ? C13A H2A3 0.9800 . ? C13A H2A2 0.9800 . ? C14A C18A 1.395(16) . ? C14A C15A 1.416(15) . ? C15A C16A 1.381(17) . ? C15A H15A 0.9500 . ? C16A C17A 1.430(15) . ? C16A H16A 0.9500 . ? C17A C18A 1.508(15) . ? C17A H14A 0.9900 . ? C17A H17B 0.9900 . ? C18A H18A 0.9500 . ? C1B C2B 1.574(14) . ? C1B B2B 1.698(16) . ? C1B B4B 1.718(15) . ? C1B B5B 1.720(14) . ? C1B B3B 1.729(15) . ? C1B B6B 1.747(15) . ? B2B C7B 1.707(15) . ? B2B B11B 1.744(17) . ? B2B B6B 1.772(16) . ? B2B B3B 1.786(17) . ? B2B H2B 1.1200 . ? B3B C7B 1.700(15) . ? B3B B4B 1.744(17) . ? B3B B8B 1.770(17) . ? B3B H3B 1.1200 . ? B4B B5B 1.746(15) . ? B4B B9B 1.786(17) . ? B4B B8B 1.807(16) . ? B4B H4B 1.1200 . ? B5B B6B 1.781(17) . ? B5B B9B 1.792(16) . ? B5B B10B 1.797(17) . ? B5B H5B 1.1200 . ? B6B B10B 1.759(18) . ? B6B B11B 1.789(16) . ? B6B H6B 1.1200 . ? C7B C11B 1.628(14) . ? C7B B11B 1.692(15) . ? C7B B12B 1.722(14) . ? C7B B8B 1.730(16) . ? B8B B12B 1.770(16) . ? B8B B9B 1.770(17) . ? B8B H8B 1.1200 . ? B9B B12B 1.789(18) . ? B9B B10B 1.81(2) . ? B9B H9B 1.1200 . ? B10B B11B 1.752(19) . ? B10B B12B 1.774(16) . ? B10B H10B 1.1200 . ? B11B B12B 1.743(17) . ? B11B H11B 1.1200 . ? B12B H12B 1.1200 . ? C2B C5B 1.523(14) . ? C2B C4B 1.540(14) . ? C2B C3B 1.558(13) . ? C3B H3B2 0.9800 . ? C3B H3B1 0.9800 . ? C3B H3B3 0.9800 . ? C4B H4B1 0.9800 . ? C4B H4B2 0.9800 . ? C4B H4B3 0.9800 . ? C5B C6B 1.402(15) . ? C5B C10B 1.427(15) . ? C10B C9B 1.409(17) . ? C10B H9B2 0.9500 . ? C9B C8B 1.358(19) . ? C9B H9B1 0.9500 . ? C8B C6B 1.510(17) . ? C8B H8B1 0.9500 . ? C6B H6B1 0.9900 . ? C6B H6B2 0.9900 . ? C11B C14B 1.496(15) . ? C11B C12B 1.527(14) . ? C11B C13B 1.552(14) . ? C12B H12D 0.9800 . ? C12B H12E 0.9800 . ? C12B H12F 0.9800 . ? C13B H13D 0.9800 . ? C13B H13E 0.9800 . ? C13B H13F 0.9800 . ? C14B C15B 1.384(16) . ? C14B C18B 1.452(16) . ? C1C C2C 1.573(13) . ? C1C B5C 1.708(14) . ? C1C B4C 1.726(13) . ? C1C B3C 1.729(15) . ? C1C B6C 1.742(15) . ? C1C B2C 1.762(13) . ? B2C C7C 1.679(15) . ? B2C B11C 1.755(16) . ? B2C B6C 1.773(17) . ? B2C B3C 1.776(16) . ? B2C H2C 1.1200 . ? B3C C7C 1.751(15) . ? B3C B8C 1.784(17) . ? B3C B4C 1.788(15) . ? B3C H3C 1.1200 . ? B4C B5C 1.729(17) . ? B4C B9C 1.758(18) . ? B4C B8C 1.766(17) . ? B4C H4C 1.1200 . ? B5C B10C 1.756(17) . ? B5C B9C 1.767(18) . ? B5C B6C 1.802(16) . ? B5C H5C 1.1200 . ? B6C B11C 1.733(16) . ? B6C B10C 1.789(17) . ? B6C H6C 1.1200 . ? C7C C11C 1.596(14) . ? C7C B12C 1.724(15) . ? C7C B11C 1.738(15) . ? C7C B8C 1.756(14) . ? B8C B9C 1.784(19) . ? B8C B12C 1.816(17) . ? B8C H8C 1.1200 . ? B9C B10C 1.778(19) . ? B9C B12C 1.780(18) . ? B9C H9C 1.1200 . ? B10C B12C 1.790(19) . ? B10C B11C 1.793(17) . ? B10C H10C 1.1200 . ? B11C B12C 1.745(17) . ? B11C H11C 1.1200 . ? B12C H12C 1.1200 . ? C2C C5C 1.529(13) . ? C2C C3C 1.540(13) . ? C2C C4C 1.543(12) . ? C3C H3C1 0.9800 . ? C3C H3C3 0.9800 . ? C3C H3C2 0.9800 . ? C4C H4C1 0.9800 . ? C4C H4C2 0.9800 . ? C4C H4C3 0.9800 . ? C5C C10C 1.406(14) . ? C5C C6C 1.425(15) . ? C10C C9C 1.454(17) . ? C10C H9C2 0.9500 . ? C9C C8C 1.381(18) . ? C9C H9C1 0.9500 . ? C8C C6C 1.399(15) . ? C8C H8C1 0.9500 . ? C6C H6C1 0.9900 . ? C6C H6C2 0.9900 . ? C11C C14C 1.496(15) . ? C11C C13C 1.542(14) . ? C11C C12C 1.550(13) . ? C12C H12G 0.9800 . ? C12C H12H 0.9800 . ? C12C H12I 0.9800 . ? C13C H13G 0.9800 . ? C13C H13H 0.9800 . ? C13C H13I 0.9800 . ? C14C C15C 1.357(16) . ? C14C C18C 1.472(16) . ? C15C C16C 1.485(18) . ? C15C H15C 0.9500 . ? C16C C17C 1.349(18) . ? C16C H16C 0.9500 . ? C17C C18C 1.544(19) . ? C17C H17E 0.9500 . ? C18C H18C 0.9900 . ? C18C H18D 0.9900 . ? C1D C2D 1.562(13) . ? C1D B5D 1.707(14) 2_755 ? C1D B5D 1.735(14) . ? C1D B9D 1.743(14) 2_755 ? C1D B4D 1.746(13) . ? C1D B3D 1.762(13) . ? B5D C1D 1.707(14) 2_755 ? B5D B9D 1.746(15) . ? B5D B4D 1.767(16) . ? B5D B5D 1.77(2) 2_755 ? B5D H5D 1.1200 . ? B4D B9D 1.732(17) . ? B4D B8D 1.794(17) . ? B4D B3D 1.808(16) . ? B4D H4D 1.1200 . ? B3D B9D 1.766(16) 2_755 ? B3D B8D 1.770(17) 2_755 ? B3D B8D 1.767(17) . ? B3D H3D 1.1200 . ? B9D C1D 1.743(14) 2_755 ? B9D B3D 1.766(16) 2_755 ? B9D B8D 1.768(16) . ? B9D H9D 1.1200 . ? B8D B8D 1.74(2) 2_755 ? B8D B3D 1.770(17) 2_755 ? B8D H8D 1.1200 . ? C2D C5D 1.514(13) . ? C2D C4D 1.517(13) . ? C2D C3D 1.546(12) . ? C3D H3D1 0.9800 . ? C3D H3D2 0.9800 . ? C3D H3D3 0.9800 . ? C4D H4D1 0.9800 . ? C4D H4D2 0.9800 . ? C4D H4D3 0.9800 . ? C5D C6D 1.363(15) . ? C5D C9D 1.475(14) . ? C6D C7D 1.421(16) . ? C6D H6D 0.9500 . ? C7D C8D 1.364(19) . ? C7D H7D 0.9500 . ? C8D C9D 1.470(19) . ? C8D H8D1 0.9500 . ? C9D H9D1 0.9900 . ? C9D H9D2 0.9900 . ? C1E C2E 1.593(14) . ? C1E B5E 1.672(15) 2_556 ? C1E B5E 1.712(14) . ? C1E B3E 1.721(14) . ? C1E B4E 1.727(15) . ? C1E B9E 1.736(15) 2_556 ? B3E B8E 1.772(17) . ? B3E B9E 1.780(18) 2_556 ? B3E B4E 1.798(17) . ? B3E B8E 1.805(19) 2_556 ? B3E H3E 1.1200 . ? B4E B5E 1.751(16) . ? B4E B9E 1.766(16) . ? B4E B8E 1.800(18) . ? B4E H4E 1.1200 . ? B5E C1E 1.672(15) 2_556 ? B5E B5E 1.73(2) 2_556 ? B5E B9E 1.733(16) . ? B5E H5E 1.1200 . ? B8E B9E 1.768(18) . ? B8E B8E 1.79(3) 2_556 ? B8E B3E 1.805(19) 2_556 ? B8E H8E 1.1200 . ? B9E C1E 1.736(15) 2_556 ? B9E B3E 1.780(18) 2_556 ? B9E H9E 1.1200 . ? C2E C3E 1.522(14) . ? C2E C5E 1.530(14) . ? C2E C4E 1.534(13) . ? C3E H3E1 0.9800 . ? C3E H3E2 0.9800 . ? C3E H3E3 0.9800 . ? C4E H4E1 0.9800 . ? C4E H4E2 0.9800 . ? C4E H4E3 0.9800 . ? C5E C9E 1.377(16) . ? C5E C6E 1.469(14) . ? C6E C7E 1.573(19) . ? C6E H6E1 0.9900 . ? C6E H6E2 0.9900 . ? C7E C8E 1.328(18) . ? C7E H7E 0.9500 . ? C8E C9E 1.361(17) . ? C8E H8E1 0.9500 . ? C9E H9E1 0.9500 . ? C15B C16B 1.480(18) . ? C15B H15B 0.9500 . ? C17B C16B 1.39(2) . ? C17B C18B 1.42(2) . ? C17B H17C 0.9500 . ? C16B H16B 0.9900 . ? C16B H16D 0.9900 . ? C18B H18B 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2A C1A B4A 122.0(8) . . ? C2A C1A B6A 119.7(8) . . ? B4A C1A B6A 110.4(8) . . ? C2A C1A B2A 117.0(8) . . ? B4A C1A B2A 111.3(8) . . ? B6A C1A B2A 61.4(6) . . ? C2A C1A B3A 118.1(8) . . ? B4A C1A B3A 61.6(6) . . ? B6A C1A B3A 111.6(8) . . ? B2A C1A B3A 61.7(6) . . ? C2A C1A B5A 122.6(9) . . ? B4A C1A B5A 60.6(6) . . ? B6A C1A B5A 61.0(6) . . ? B2A C1A B5A 111.0(8) . . ? B3A C1A B5A 111.1(8) . . ? C7A B3A C1A 104.1(8) . . ? C7A B3A B8A 59.1(6) . . ? C1A B3A B8A 105.7(8) . . ? C7A B3A B4A 105.2(8) . . ? C1A B3A B4A 58.3(6) . . ? B8A B3A B4A 59.8(6) . . ? C7A B3A B2A 59.2(6) . . ? C1A B3A B2A 59.1(6) . . ? B8A B3A B2A 107.7(8) . . ? B4A B3A B2A 106.5(8) . . ? C7A B3A H3A 123.9 . . ? C1A B3A H3A 124.1 . . ? B8A B3A H3A 122.0 . . ? B4A B3A H3A 123.0 . . ? B2A B3A H3A 121.9 . . ? C7A B2A C1A 103.2(7) . . ? C7A B2A B6A 106.0(8) . . ? C1A B2A B6A 58.9(6) . . ? C7A B2A B11A 58.9(6) . . ? C1A B2A B11A 106.2(8) . . ? B6A B2A B11A 60.9(6) . . ? C7A B2A B3A 58.0(6) . . ? C1A B2A B3A 59.2(6) . . ? B6A B2A B3A 107.6(8) . . ? B11A B2A B3A 106.9(8) . . ? C7A B2A H2A 124.6 . . ? C1A B2A H2A 124.0 . . ? B6A B2A H2A 121.7 . . ? B11A B2A H2A 121.9 . . ? B3A B2A H2A 122.3 . . ? C7A B11A B12A 60.8(5) . . ? C7A B11A B10A 107.0(8) . . ? B12A B11A B10A 60.4(6) . . ? C7A B11A B2A 59.3(6) . . ? B12A B11A B2A 109.7(8) . . ? B10A B11A B2A 108.0(8) . . ? C7A B11A B6A 105.3(8) . . ? B12A B11A B6A 107.8(8) . . ? B10A B11A B6A 59.2(6) . . ? B2A B11A B6A 59.6(6) . . ? C7A B11A H11A 123.0 . . ? B12A B11A H11A 120.4 . . ? B10A B11A H11A 122.1 . . ? B2A B11A H11A 121.2 . . ? B6A B11A H11A 123.2 . . ? B9A B12A C7A 104.6(8) . . ? B9A B12A B11A 107.8(8) . . ? C7A B12A B11A 58.4(6) . . ? B9A B12A B10A 60.5(7) . . ? C7A B12A B10A 104.8(8) . . ? B11A B12A B10A 59.9(7) . . ? B9A B12A B8A 60.0(6) . . ? C7A B12A B8A 57.7(6) . . ? B11A B12A B8A 106.4(8) . . ? B10A B12A B8A 107.8(8) . . ? B9A B12A H12A 122.1 . . ? C7A B12A H12A 125.0 . . ? B11A B12A H12A 122.1 . . ? B10A B12A H12A 122.0 . . ? B8A B12A H12A 122.3 . . ? C7A B8A B4A 105.4(7) . . ? C7A B8A B3A 58.8(6) . . ? B4A B8A B3A 60.4(6) . . ? C7A B8A B9A 106.4(7) . . ? B4A B8A B9A 59.6(6) . . ? B3A B8A B9A 108.7(7) . . ? C7A B8A B12A 60.6(6) . . ? B4A B8A B12A 107.3(7) . . ? B3A B8A B12A 109.2(8) . . ? B9A B8A B12A 59.4(6) . . ? C7A B8A H8A 123.4 . . ? B4A B8A H8A 122.8 . . ? B3A B8A H8A 120.9 . . ? B9A B8A H8A 122.1 . . ? B12A B8A H8A 121.1 . . ? C1A B6A B10A 107.1(8) . . ? C1A B6A B5A 60.0(6) . . ? B10A B6A B5A 60.0(7) . . ? C1A B6A B2A 59.6(6) . . ? B10A B6A B2A 108.3(8) . . ? B5A B6A B2A 108.8(8) . . ? C1A B6A B11A 105.7(8) . . ? B10A B6A B11A 59.6(7) . . ? B5A B6A B11A 107.2(8) . . ? B2A B6A B11A 59.5(6) . . ? C1A B6A H6A 122.9 . . ? B10A B6A H6A 121.8 . . ? B5A B6A H6A 121.4 . . ? B2A B6A H6A 121.3 . . ? B11A B6A H6A 123.0 . . ? B6A B10A B5A 60.2(6) . . ? B6A B10A B11A 61.3(6) . . ? B5A B10A B11A 108.6(8) . . ? B6A B10A B12A 108.9(8) . . ? B5A B10A B12A 107.6(8) . . ? B11A B10A B12A 59.7(6) . . ? B6A B10A B9A 107.4(8) . . ? B5A B10A B9A 59.2(7) . . ? B11A B10A B9A 106.9(8) . . ? B12A B10A B9A 59.4(7) . . ? B6A B10A H10A 121.0 . . ? B5A B10A H10A 121.8 . . ? B11A B10A H10A 121.5 . . ? B12A B10A H10A 121.8 . . ? B9A B10A H10A 122.9 . . ? B5A B9A B4A 59.8(6) . . ? B5A B9A B12A 108.8(8) . . ? B4A B9A B12A 108.4(8) . . ? B5A B9A B8A 108.2(8) . . ? B4A B9A B8A 59.9(6) . . ? B12A B9A B8A 60.5(6) . . ? B5A B9A B10A 59.9(7) . . ? B4A B9A B10A 107.3(8) . . ? B12A B9A B10A 60.2(7) . . ? B8A B9A B10A 107.9(8) . . ? B5A B9A H9A 121.5 . . ? B4A B9A H9A 122.0 . . ? B12A B9A H9A 121.0 . . ? B8A B9A H9A 121.6 . . ? B10A B9A H9A 122.1 . . ? C1A B4A B5A 60.7(6) . . ? C1A B4A B9A 107.8(8) . . ? B5A B4A B9A 60.0(7) . . ? C1A B4A B8A 107.2(8) . . ? B5A B4A B8A 108.9(8) . . ? B9A B4A B8A 60.5(6) . . ? C1A B4A B3A 60.1(6) . . ? B5A B4A B3A 110.0(8) . . ? B9A B4A B3A 109.0(8) . . ? B8A B4A B3A 59.8(6) . . ? C1A B4A H4A 122.2 . . ? B5A B4A H4A 120.6 . . ? B9A B4A H4A 121.5 . . ? B8A B4A H4A 121.9 . . ? B3A B4A H4A 120.8 . . ? B4A B5A C1A 58.6(6) . . ? B4A B5A B9A 60.2(6) . . ? C1A B5A B9A 106.3(8) . . ? B4A B5A B10A 108.4(8) . . ? C1A B5A B10A 106.1(8) . . ? B9A B5A B10A 60.9(7) . . ? B4A B5A B6A 107.2(8) . . ? C1A B5A B6A 59.0(6) . . ? B9A B5A B6A 108.4(9) . . ? B10A B5A B6A 59.8(6) . . ? B4A B5A H5A 121.9 . . ? C1A B5A H5A 123.8 . . ? B9A B5A H5A 121.4 . . ? B10A B5A H5A 121.7 . . ? B6A B5A H5A 122.0 . . ? C11A C7A B3A 117.6(8) . . ? C11A C7A B8A 120.4(7) . . ? B3A C7A B8A 62.1(6) . . ? C11A C7A B11A 119.1(8) . . ? B3A C7A B11A 113.2(8) . . ? B8A C7A B11A 111.6(7) . . ? C11A C7A B2A 117.3(8) . . ? B3A C7A B2A 62.8(6) . . ? B8A C7A B2A 112.9(8) . . ? B11A C7A B2A 61.8(6) . . ? C11A C7A B12A 121.0(8) . . ? B3A C7A B12A 112.7(9) . . ? B8A C7A B12A 61.6(6) . . ? B11A C7A B12A 60.8(6) . . ? B2A C7A B12A 111.8(8) . . ? C5A C2A C3A 110.5(9) . . ? C5A C2A C4A 110.6(10) . . ? C3A C2A C4A 106.5(9) . . ? C5A C2A C1A 109.8(9) . . ? C3A C2A C1A 111.6(9) . . ? C4A C2A C1A 107.9(9) . . ? C2A C3A H3A1 109.5 . . ? C2A C3A H3A2 109.5 . . ? H3A1 C3A H3A2 109.5 . . ? C2A C3A H3A3 109.5 . . ? H3A1 C3A H3A3 109.5 . . ? H3A2 C3A H3A3 109.5 . . ? C2A C4A H4A1 109.5 . . ? C2A C4A H4A3 109.5 . . ? H4A1 C4A H4A3 109.5 . . ? C2A C4A H4A2 109.5 . . ? H4A1 C4A H4A2 109.5 . . ? H4A3 C4A H4A2 109.5 . . ? C6A C5A C10A 107.3(11) . . ? C6A C5A C2A 125.9(10) . . ? C10A C5A C2A 126.8(11) . . ? C5A C6A C8A 102.8(12) . . ? C5A C6A H6A1 128.6 . . ? C8A C6A H6A1 128.6 . . ? C9A C8A C6A 112.7(16) . . ? C9A C8A H8A1 109.1 . . ? C6A C8A H8A1 109.1 . . ? C9A C8A H8A2 109.1 . . ? C6A C8A H8A2 109.1 . . ? H8A1 C8A H8A2 107.8 . . ? C8A C9A C10A 104.8(16) . . ? C8A C9A H9A1 127.6 . . ? C10A C9A H9A1 127.6 . . ? C9A C10A C5A 112.4(15) . . ? C9A C10A H9A2 123.8 . . ? C5A C10A H9A2 123.8 . . ? C14A C11A C12A 112.6(9) . . ? C14A C11A C13A 110.1(9) . . ? C12A C11A C13A 105.3(8) . . ? C14A C11A C7A 109.5(8) . . ? C12A C11A C7A 109.3(8) . . ? C13A C11A C7A 110.0(8) . . ? C11A C12A H1A1 109.5 . . ? C11A C12A H1A3 109.5 . . ? H1A1 C12A H1A3 109.5 . . ? C11A C12A H1A2 109.5 . . ? H1A1 C12A H1A2 109.5 . . ? H1A3 C12A H1A2 109.5 . . ? C11A C13A H2A1 109.5 . . ? C11A C13A H2A3 109.5 . . ? H2A1 C13A H2A3 109.5 . . ? C11A C13A H2A2 109.5 . . ? H2A1 C13A H2A2 109.5 . . ? H2A3 C13A H2A2 109.5 . . ? C18A C14A C15A 107.2(11) . . ? C18A C14A C11A 127.2(10) . . ? C15A C14A C11A 125.6(10) . . ? C16A C15A C14A 113.5(12) . . ? C16A C15A H15A 123.2 . . ? C14A C15A H15A 123.2 . . ? C15A C16A C17A 105.0(10) . . ? C15A C16A H16A 127.5 . . ? C17A C16A H16A 127.5 . . ? C16A C17A C18A 108.3(10) . . ? C16A C17A H14A 110.0 . . ? C18A C17A H14A 110.0 . . ? C16A C17A H17B 110.0 . . ? C18A C17A H17B 110.0 . . ? H14A C17A H17B 108.4 . . ? C14A C18A C17A 105.9(11) . . ? C14A C18A H18A 127.0 . . ? C17A C18A H18A 127.0 . . ? C2B C1B B2B 118.4(9) . . ? C2B C1B B4B 119.2(8) . . ? B2B C1B B4B 112.4(8) . . ? C2B C1B B5B 121.1(9) . . ? B2B C1B B5B 111.9(9) . . ? B4B C1B B5B 61.0(7) . . ? C2B C1B B3B 118.0(8) . . ? B2B C1B B3B 62.8(7) . . ? B4B C1B B3B 60.8(6) . . ? B5B C1B B3B 110.8(8) . . ? C2B C1B B6B 119.9(8) . . ? B2B C1B B6B 61.9(6) . . ? B4B C1B B6B 112.2(8) . . ? B5B C1B B6B 61.8(7) . . ? B3B C1B B6B 113.0(8) . . ? C1B B2B C7B 104.2(8) . . ? C1B B2B B11B 107.3(9) . . ? C7B B2B B11B 58.7(6) . . ? C1B B2B B6B 60.4(6) . . ? C7B B2B B6B 107.1(8) . . ? B11B B2B B6B 61.1(7) . . ? C1B B2B B3B 59.4(6) . . ? C7B B2B B3B 58.2(6) . . ? B11B B2B B3B 107.0(8) . . ? B6B B2B B3B 109.1(8) . . ? C1B B2B H2B 123.1 . . ? C7B B2B H2B 124.3 . . ? B11B B2B H2B 121.9 . . ? B6B B2B H2B 120.5 . . ? B3B B2B H2B 122.0 . . ? C7B B3B C1B 103.1(8) . . ? C7B B3B B4B 107.1(8) . . ? C1B B3B B4B 59.3(6) . . ? C7B B3B B8B 59.8(7) . . ? C1B B3B B8B 107.6(8) . . ? B4B B3B B8B 61.9(7) . . ? C7B B3B B2B 58.6(6) . . ? C1B B3B B2B 57.7(6) . . ? B4B B3B B2B 107.0(8) . . ? B8B B3B B2B 108.2(8) . . ? C7B B3B H3B 124.0 . . ? C1B B3B H3B 124.3 . . ? B4B B3B H3B 121.3 . . ? B8B B3B H3B 120.4 . . ? B2B B3B H3B 122.7 . . ? C1B B4B B5B 59.6(6) . . ? C1B B4B B3B 59.9(7) . . ? B5B B4B B3B 108.9(9) . . ? C1B B4B B9B 106.9(8) . . ? B5B B4B B9B 61.0(7) . . ? B3B B4B B9B 107.6(8) . . ? C1B B4B B8B 106.4(8) . . ? B5B B4B B8B 108.2(8) . . ? B3B B4B B8B 59.8(7) . . ? B9B B4B B8B 59.0(7) . . ? C1B B4B H4B 122.8 . . ? B5B B4B H4B 120.8 . . ? B3B B4B H4B 121.4 . . ? B9B B4B H4B 122.1 . . ? B8B B4B H4B 122.5 . . ? C1B B5B B4B 59.4(6) . . ? C1B B5B B6B 59.8(7) . . ? B4B B5B B6B 109.3(8) . . ? C1B B5B B9B 106.5(8) . . ? B4B B5B B9B 60.6(7) . . ? B6B B5B B9B 108.6(8) . . ? C1B B5B B10B 105.1(9) . . ? B4B B5B B10B 108.5(8) . . ? B6B B5B B10B 58.9(7) . . ? B9B B5B B10B 60.5(7) . . ? C1B B5B H5B 123.6 . . ? B4B B5B H5B 120.8 . . ? B6B B5B H5B 121.2 . . ? B9B B5B H5B 121.4 . . ? B10B B5B H5B 122.8 . . ? C1B B6B B10B 105.6(8) . . ? C1B B6B B2B 57.7(6) . . ? B10B B6B B2B 106.4(7) . . ? C1B B6B B5B 58.4(6) . . ? B10B B6B B5B 61.0(7) . . ? B2B B6B B5B 105.7(7) . . ? C1B B6B B11B 103.3(8) . . ? B10B B6B B11B 59.2(7) . . ? B2B B6B B11B 58.6(7) . . ? B5B B6B B11B 106.6(8) . . ? C1B B6B H6B 124.8 . . ? B10B B6B H6B 121.9 . . ? B2B B6B H6B 123.3 . . ? B5B B6B H6B 122.1 . . ? B11B B6B H6B 123.7 . . ? C11B C7B B11B 120.4(9) . . ? C11B C7B B3B 117.1(8) . . ? B11B C7B B3B 113.6(8) . . ? C11B C7B B2B 118.9(8) . . ? B11B C7B B2B 61.7(7) . . ? B3B C7B B2B 63.2(7) . . ? C11B C7B B12B 120.0(9) . . ? B11B C7B B12B 61.4(7) . . ? B3B C7B B12B 112.6(9) . . ? B2B C7B B12B 112.2(8) . . ? C11B C7B B8B 117.4(8) . . ? B11B C7B B8B 112.7(8) . . ? B3B C7B B8B 62.1(7) . . ? B2B C7B B8B 113.9(8) . . ? B12B C7B B8B 61.7(7) . . ? C7B B8B B3B 58.1(6) . . ? C7B B8B B12B 58.9(6) . . ? B3B B8B B12B 107.1(8) . . ? C7B B8B B9B 105.6(8) . . ? B3B B8B B9B 107.1(8) . . ? B12B B8B B9B 60.7(7) . . ? C7B B8B B4B 103.1(8) . . ? B3B B8B B4B 58.4(7) . . ? B12B B8B B4B 107.2(8) . . ? B9B B8B B4B 59.9(7) . . ? C7B B8B H8B 124.8 . . ? B3B B8B H8B 122.7 . . ? B12B B8B H8B 121.5 . . ? B9B B8B H8B 121.8 . . ? B4B B8B H8B 123.6 . . ? B8B B9B B4B 61.1(7) . . ? B8B B9B B5B 107.8(9) . . ? B4B B9B B5B 58.4(6) . . ? B8B B9B B12B 59.6(7) . . ? B4B B9B B12B 107.3(9) . . ? B5B B9B B12B 106.9(9) . . ? B8B B9B B10B 107.2(9) . . ? B4B B9B B10B 106.2(8) . . ? B5B B9B B10B 59.9(7) . . ? B12B B9B B10B 59.1(7) . . ? B8B B9B H9B 121.4 . . ? B4B B9B H9B 122.4 . . ? B5B B9B H9B 122.4 . . ? B12B B9B H9B 122.4 . . ? B10B B9B H9B 122.7 . . ? B11B B10B B6B 61.3(7) . . ? B11B B10B B12B 59.3(7) . . ? B6B B10B B12B 109.3(9) . . ? B11B B10B B5B 107.5(9) . . ? B6B B10B B5B 60.1(7) . . ? B12B B10B B5B 107.4(8) . . ? B11B B10B B9B 107.2(8) . . ? B6B B10B B9B 108.8(8) . . ? B12B B10B B9B 59.9(7) . . ? B5B B10B B9B 59.6(7) . . ? B11B B10B H10B 122.1 . . ? B6B B10B H10B 120.3 . . ? B12B B10B H10B 121.8 . . ? B5B B10B H10B 122.3 . . ? B9B B10B H10B 121.9 . . ? C7B B11B B2B 59.6(6) . . ? C7B B11B B12B 60.1(6) . . ? B2B B11B B12B 109.4(8) . . ? C7B B11B B10B 107.2(9) . . ? B2B B11B B10B 108.0(8) . . ? B12B B11B B10B 61.0(7) . . ? C7B B11B B6B 107.0(8) . . ? B2B B11B B6B 60.2(7) . . ? B12B B11B B6B 109.3(9) . . ? B10B B11B B6B 59.6(7) . . ? C7B B11B H11B 122.7 . . ? B2B B11B H11B 121.3 . . ? B12B B11B H11B 120.2 . . ? B10B B11B H11B 122.0 . . ? B6B B11B H11B 121.8 . . ? C7B B12B B11B 58.5(7) . . ? C7B B12B B8B 59.4(7) . . ? B11B B12B B8B 108.3(8) . . ? C7B B12B B10B 104.9(9) . . ? B11B B12B B10B 59.7(7) . . ? B8B B12B B10B 108.7(9) . . ? C7B B12B B9B 105.2(9) . . ? B11B B12B B9B 108.4(9) . . ? B8B B12B B9B 59.7(7) . . ? B10B B12B B9B 61.0(7) . . ? C7B B12B H12B 124.6 . . ? B11B B12B H12B 121.6 . . ? B8B B12B H12B 121.1 . . ? B10B B12B H12B 121.9 . . ? B9B B12B H12B 122.0 . . ? C5B C2B C4B 110.0(9) . . ? C5B C2B C3B 108.2(9) . . ? C4B C2B C3B 106.3(9) . . ? C5B C2B C1B 110.0(8) . . ? C4B C2B C1B 111.4(8) . . ? C3B C2B C1B 110.9(8) . . ? C2B C3B H3B2 109.5 . . ? C2B C3B H3B1 109.5 . . ? H3B2 C3B H3B1 109.5 . . ? C2B C3B H3B3 109.5 . . ? H3B2 C3B H3B3 109.5 . . ? H3B1 C3B H3B3 109.5 . . ? C2B C4B H4B1 109.5 . . ? C2B C4B H4B2 109.5 . . ? H4B1 C4B H4B2 109.5 . . ? C2B C4B H4B3 109.5 . . ? H4B1 C4B H4B3 109.5 . . ? H4B2 C4B H4B3 109.5 . . ? C6B C5B C10B 108.0(10) . . ? C6B C5B C2B 126.5(10) . . ? C10B C5B C2B 125.4(9) . . ? C9B C10B C5B 110.0(12) . . ? C9B C10B H9B2 125.0 . . ? C5B C10B H9B2 125.0 . . ? C8B C9B C10B 107.7(12) . . ? C8B C9B H9B1 126.2 . . ? C10B C9B H9B1 126.2 . . ? C9B C8B C6B 109.4(11) . . ? C9B C8B H8B1 125.3 . . ? C6B C8B H8B1 125.3 . . ? C5B C6B C8B 105.0(11) . . ? C5B C6B H6B1 110.8 . . ? C8B C6B H6B1 110.8 . . ? C5B C6B H6B2 110.8 . . ? C8B C6B H6B2 110.8 . . ? H6B1 C6B H6B2 108.8 . . ? C14B C11B C12B 110.5(9) . . ? C14B C11B C13B 109.7(9) . . ? C12B C11B C13B 108.4(9) . . ? C14B C11B C7B 108.2(8) . . ? C12B C11B C7B 111.4(9) . . ? C13B C11B C7B 108.5(8) . . ? C11B C12B H12D 109.5 . . ? C11B C12B H12E 109.5 . . ? H12D C12B H12E 109.5 . . ? C11B C12B H12F 109.5 . . ? H12D C12B H12F 109.5 . . ? H12E C12B H12F 109.5 . . ? C11B C13B H13D 109.5 . . ? C11B C13B H13E 109.5 . . ? H13D C13B H13E 109.5 . . ? C11B C13B H13F 109.5 . . ? H13D C13B H13F 109.5 . . ? H13E C13B H13F 109.5 . . ? C15B C14B C18B 106.6(12) . . ? C15B C14B C11B 126.0(10) . . ? C18B C14B C11B 127.4(12) . . ? C2C C1C B5C 122.6(8) . . ? C2C C1C B4C 119.8(8) . . ? B5C C1C B4C 60.5(7) . . ? C2C C1C B3C 115.7(8) . . ? B5C C1C B3C 112.1(8) . . ? B4C C1C B3C 62.3(6) . . ? C2C C1C B6C 120.9(8) . . ? B5C C1C B6C 63.0(7) . . ? B4C C1C B6C 112.0(8) . . ? B3C C1C B6C 112.0(8) . . ? C2C C1C B2C 118.3(7) . . ? B5C C1C B2C 111.5(8) . . ? B4C C1C B2C 111.0(8) . . ? B3C C1C B2C 61.2(6) . . ? B6C C1C B2C 60.8(6) . . ? C7C B2C B11C 60.8(7) . . ? C7C B2C C1C 104.4(7) . . ? B11C B2C C1C 105.0(8) . . ? C7C B2C B6C 106.9(8) . . ? B11C B2C B6C 58.8(7) . . ? C1C B2C B6C 59.1(6) . . ? C7C B2C B3C 60.8(6) . . ? B11C B2C B3C 110.1(8) . . ? C1C B2C B3C 58.5(6) . . ? B6C B2C B3C 108.4(8) . . ? C7C B2C H2C 122.5 . . ? B11C B2C H2C 121.7 . . ? C1C B2C H2C 124.9 . . ? B6C B2C H2C 122.2 . . ? B3C B2C H2C 120.4 . . ? C1C B3C C7C 102.8(8) . . ? C1C B3C B2C 60.3(6) . . ? C7C B3C B2C 56.8(6) . . ? C1C B3C B8C 105.6(8) . . ? C7C B3C B8C 59.6(6) . . ? B2C B3C B8C 106.9(8) . . ? C1C B3C B4C 58.8(6) . . ? C7C B3C B4C 104.6(8) . . ? B2C B3C B4C 107.5(8) . . ? B8C B3C B4C 59.3(7) . . ? C1C B3C H3C 123.8 . . ? C7C B3C H3C 125.3 . . ? B2C B3C H3C 122.0 . . ? B8C B3C H3C 122.2 . . ? B4C B3C H3C 122.7 . . ? C1C B4C B5C 59.3(6) . . ? C1C B4C B9C 106.9(8) . . ? B5C B4C B9C 60.9(8) . . ? C1C B4C B8C 106.5(8) . . ? B5C B4C B8C 109.5(9) . . ? B9C B4C B8C 60.8(7) . . ? C1C B4C B3C 58.9(6) . . ? B5C B4C B3C 108.3(8) . . ? B9C B4C B3C 109.0(8) . . ? B8C B4C B3C 60.3(7) . . ? C1C B4C H4C 123.6 . . ? B5C B4C H4C 120.9 . . ? B9C B4C H4C 121.1 . . ? B8C B4C H4C 121.3 . . ? B3C B4C H4C 121.5 . . ? C1C B5C B4C 60.3(7) . . ? C1C B5C B10C 107.9(9) . . ? B4C B5C B10C 109.9(10) . . ? C1C B5C B9C 107.3(10) . . ? B4C B5C B9C 60.4(7) . . ? B10C B5C B9C 60.6(8) . . ? C1C B5C B6C 59.5(6) . . ? B4C B5C B6C 109.0(9) . . ? B10C B5C B6C 60.3(7) . . ? B9C B5C B6C 108.3(9) . . ? C1C B5C H5C 122.5 . . ? B4C B5C H5C 120.5 . . ? B10C B5C H5C 120.9 . . ? B9C B5C H5C 121.8 . . ? B6C B5C H5C 121.5 . . ? B11C B6C C1C 106.8(8) . . ? B11C B6C B2C 60.1(6) . . ? C1C B6C B2C 60.1(6) . . ? B11C B6C B10C 61.2(7) . . ? C1C B6C B10C 104.9(8) . . ? B2C B6C B10C 108.6(8) . . ? B11C B6C B5C 107.0(9) . . ? C1C B6C B5C 57.6(6) . . ? B2C B6C B5C 106.7(8) . . ? B10C B6C B5C 58.5(7) . . ? B11C B6C H6C 121.5 . . ? C1C B6C H6C 123.7 . . ? B2C B6C H6C 121.3 . . ? B10C B6C H6C 122.2 . . ? B5C B6C H6C 123.5 . . ? C11C C7C B2C 118.5(8) . . ? C11C C7C B12C 121.4(9) . . ? B2C C7C B12C 111.9(9) . . ? C11C C7C B11C 122.6(8) . . ? B2C C7C B11C 61.8(6) . . ? B12C C7C B11C 60.5(7) . . ? C11C C7C B3C 116.1(8) . . ? B2C C7C B3C 62.3(6) . . ? B12C C7C B3C 112.4(8) . . ? B11C C7C B3C 112.1(8) . . ? C11C C7C B8C 117.2(8) . . ? B2C C7C B8C 112.6(8) . . ? B12C C7C B8C 62.9(7) . . ? B11C C7C B8C 112.1(8) . . ? B3C C7C B8C 61.1(6) . . ? C7C B8C B4C 105.3(8) . . ? C7C B8C B3C 59.3(6) . . ? B4C B8C B3C 60.5(6) . . ? C7C B8C B9C 104.6(9) . . ? B4C B8C B9C 59.4(7) . . ? B3C B8C B9C 108.0(8) . . ? C7C B8C B12C 57.7(6) . . ? B4C B8C B12C 106.0(9) . . ? B3C B8C B12C 106.6(8) . . ? B9C B8C B12C 59.3(7) . . ? C7C B8C H8C 124.4 . . ? B4C B8C H8C 122.7 . . ? B3C B8C H8C 121.3 . . ? B9C B8C H8C 122.6 . . ? B12C B8C H8C 123.2 . . ? B4C B9C B5C 58.8(7) . . ? B4C B9C B10C 107.6(8) . . ? B5C B9C B10C 59.4(7) . . ? B4C B9C B12C 107.9(9) . . ? B5C B9C B12C 106.6(9) . . ? B10C B9C B12C 60.4(8) . . ? B4C B9C B8C 59.8(7) . . ? B5C B9C B8C 107.0(9) . . ? B10C B9C B8C 109.9(9) . . ? B12C B9C B8C 61.3(7) . . ? B4C B9C H9C 122.4 . . ? B5C B9C H9C 123.4 . . ? B10C B9C H9C 121.0 . . ? B12C B9C H9C 121.6 . . ? B8C B9C H9C 120.8 . . ? B5C B10C B9C 60.0(7) . . ? B5C B10C B12C 106.7(9) . . ? B9C B10C B12C 59.9(7) . . ? B5C B10C B6C 61.1(7) . . ? B9C B10C B6C 108.4(9) . . ? B12C B10C B6C 105.1(9) . . ? B5C B10C B11C 106.5(8) . . ? B9C B10C B11C 106.7(9) . . ? B12C B10C B11C 58.3(7) . . ? B6C B10C B11C 57.9(7) . . ? B5C B10C H10C 121.7 . . ? B9C B10C H10C 121.4 . . ? B12C B10C H10C 123.4 . . ? B6C B10C H10C 122.4 . . ? B11C B10C H10C 123.6 . . ? B6C B11C C7C 106.1(8) . . ? B6C B11C B12C 109.5(9) . . ? C7C B11C B12C 59.3(6) . . ? B6C B11C B2C 61.1(7) . . ? C7C B11C B2C 57.5(6) . . ? B12C B11C B2C 107.3(8) . . ? B6C B11C B10C 60.9(7) . . ? C7C B11C B10C 106.6(8) . . ? B12C B11C B10C 60.8(7) . . ? B2C B11C B10C 109.2(8) . . ? B6C B11C H11C 121.0 . . ? C7C B11C H11C 124.2 . . ? B12C B11C H11C 121.2 . . ? B2C B11C H11C 121.9 . . ? B10C B11C H11C 121.0 . . ? C7C B12C B11C 60.1(7) . . ? C7C B12C B9C 106.2(9) . . ? B11C B12C B9C 108.6(9) . . ? C7C B12C B10C 107.4(9) . . ? B11C B12C B10C 60.9(7) . . ? B9C B12C B10C 59.7(8) . . ? C7C B12C B8C 59.4(7) . . ? B11C B12C B8C 109.0(9) . . ? B9C B12C B8C 59.5(7) . . ? B10C B12C B8C 107.9(9) . . ? C7C B12C H12C 122.8 . . ? B11C B12C H12C 120.5 . . ? B9C B12C H12C 122.5 . . ? B10C B12C H12C 121.6 . . ? B8C B12C H12C 121.7 . . ? C5C C2C C3C 107.9(8) . . ? C5C C2C C4C 109.5(8) . . ? C3C C2C C4C 108.3(8) . . ? C5C C2C C1C 109.3(7) . . ? C3C C2C C1C 110.1(8) . . ? C4C C2C C1C 111.6(8) . . ? C2C C3C H3C1 109.5 . . ? C2C C3C H3C3 109.5 . . ? H3C1 C3C H3C3 109.5 . . ? C2C C3C H3C2 109.5 . . ? H3C1 C3C H3C2 109.5 . . ? H3C3 C3C H3C2 109.5 . . ? C2C C4C H4C1 109.5 . . ? C2C C4C H4C2 109.5 . . ? H4C1 C4C H4C2 109.5 . . ? C2C C4C H4C3 109.5 . . ? H4C1 C4C H4C3 109.5 . . ? H4C2 C4C H4C3 109.5 . . ? C10C C5C C6C 106.1(9) . . ? C10C C5C C2C 126.9(9) . . ? C6C C5C C2C 127.0(9) . . ? C5C C10C C9C 107.9(10) . . ? C5C C10C H9C2 126.0 . . ? C9C C10C H9C2 126.0 . . ? C8C C9C C10C 108.0(11) . . ? C8C C9C H9C1 126.0 . . ? C10C C9C H9C1 126.0 . . ? C9C C8C C6C 108.0(11) . . ? C9C C8C H8C1 126.0 . . ? C6C C8C H8C1 126.0 . . ? C8C C6C C5C 110.0(9) . . ? C8C C6C H6C1 109.7 . . ? C5C C6C H6C1 109.7 . . ? C8C C6C H6C2 109.7 . . ? C5C C6C H6C2 109.7 . . ? H6C1 C6C H6C2 108.2 . . ? C14C C11C C13C 111.6(11) . . ? C14C C11C C12C 109.4(9) . . ? C13C C11C C12C 105.4(9) . . ? C14C C11C C7C 110.3(9) . . ? C13C C11C C7C 111.2(9) . . ? C12C C11C C7C 108.7(9) . . ? C11C C12C H12G 109.5 . . ? C11C C12C H12H 109.5 . . ? H12G C12C H12H 109.5 . . ? C11C C12C H12I 109.5 . . ? H12G C12C H12I 109.5 . . ? H12H C12C H12I 109.5 . . ? C11C C13C H13G 109.5 . . ? C11C C13C H13H 109.5 . . ? H13G C13C H13H 109.5 . . ? C11C C13C H13I 109.5 . . ? H13G C13C H13I 109.5 . . ? H13H C13C H13I 109.5 . . ? C15C C14C C18C 109.2(12) . . ? C15C C14C C11C 127.2(11) . . ? C18C C14C C11C 123.5(12) . . ? C14C C15C C16C 112.1(12) . . ? C14C C15C H15C 123.9 . . ? C16C C15C H15C 123.9 . . ? C17C C16C C15C 104.6(14) . . ? C17C C16C H16C 127.7 . . ? C15C C16C H16C 127.7 . . ? C16C C17C C18C 112.2(13) . . ? C16C C17C H17E 123.9 . . ? C18C C17C H17E 123.9 . . ? C14C C18C C17C 101.5(12) . . ? C14C C18C H18C 111.5 . . ? C17C C18C H18C 111.5 . . ? C14C C18C H18D 111.5 . . ? C17C C18C H18D 111.5 . . ? H18C C18C H18D 109.3 . . ? C2D C1D B5D 118.4(8) . 2_755 ? C2D C1D B5D 118.6(8) . . ? B5D C1D B5D 62.0(7) 2_755 . ? C2D C1D B9D 121.6(7) . 2_755 ? B5D C1D B9D 60.8(6) 2_755 2_755 ? B5D C1D B9D 110.4(8) . 2_755 ? C2D C1D B4D 119.7(8) . . ? B5D C1D B4D 111.9(8) 2_755 . ? B5D C1D B4D 61.0(6) . . ? B9D C1D B4D 110.6(8) 2_755 . ? C2D C1D B3D 121.2(8) . . ? B5D C1D B3D 111.2(8) 2_755 . ? B5D C1D B3D 111.3(8) . . ? B9D C1D B3D 60.5(6) 2_755 . ? B4D C1D B3D 62.1(6) . . ? C1D B5D C1D 104.6(8) 2_755 . ? C1D B5D B9D 60.6(6) 2_755 . ? C1D B5D B9D 105.6(8) . . ? C1D B5D B4D 107.3(8) 2_755 . ? C1D B5D B4D 59.8(6) . . ? B9D B5D B4D 59.1(7) . . ? C1D B5D B5D 59.8(6) 2_755 2_755 ? C1D B5D B5D 58.2(6) . 2_755 ? B9D B5D B5D 108.5(7) . 2_755 ? B4D B5D B5D 107.9(7) . 2_755 ? C1D B5D H5D 122.6 2_755 . ? C1D B5D H5D 124.2 . . ? B9D B5D H5D 121.9 . . ? B4D B5D H5D 121.8 . . ? B5D B5D H5D 121.6 2_755 . ? B9D B4D C1D 105.8(8) . . ? B9D B4D B5D 59.9(6) . . ? C1D B4D B5D 59.2(6) . . ? B9D B4D B8D 60.2(7) . . ? C1D B4D B8D 105.4(7) . . ? B5D B4D B8D 107.9(8) . . ? B9D B4D B3D 107.0(8) . . ? C1D B4D B3D 59.4(5) . . ? B5D B4D B3D 107.7(8) . . ? B8D B4D B3D 58.8(6) . . ? B9D B4D H4D 122.3 . . ? C1D B4D H4D 123.6 . . ? B5D B4D H4D 121.5 . . ? B8D B4D H4D 122.6 . . ? B3D B4D H4D 122.2 . . ? C1D B3D B9D 59.2(6) . 2_755 ? C1D B3D B8D 106.3(9) . 2_755 ? B9D B3D B8D 60.0(6) 2_755 2_755 ? C1D B3D B8D 105.9(8) . . ? B9D B3D B8D 106.9(9) 2_755 . ? B8D B3D B8D 59.1(7) 2_755 . ? C1D B3D B4D 58.6(6) . . ? B9D B3D B4D 106.8(8) 2_755 . ? B8D B3D B4D 107.2(9) 2_755 . ? B8D B3D B4D 60.2(6) . . ? C1D B3D H3D 123.4 . . ? B9D B3D H3D 122.2 2_755 . ? B8D B3D H3D 122.3 2_755 . ? B8D B3D H3D 122.5 . . ? B4D B3D H3D 122.2 . . ? B4D B9D C1D 107.3(7) . 2_755 ? B4D B9D B5D 61.1(6) . . ? C1D B9D B5D 58.6(6) 2_755 . ? B4D B9D B3D 110.3(8) . 2_755 ? C1D B9D B3D 60.3(6) 2_755 2_755 ? B5D B9D B3D 109.1(8) . 2_755 ? B4D B9D B8D 61.6(7) . . ? C1D B9D B8D 107.2(7) 2_755 . ? B5D B9D B8D 109.9(8) . . ? B3D B9D B8D 60.1(7) 2_755 . ? B4D B9D H9D 120.5 . . ? C1D B9D H9D 123.3 2_755 . ? B5D B9D H9D 121.0 . . ? B3D B9D H9D 120.6 2_755 . ? B8D B9D H9D 121.0 . . ? B8D B8D B9D 107.8(7) 2_755 . ? B8D B8D B3D 60.4(8) 2_755 2_755 ? B9D B8D B3D 59.9(7) . 2_755 ? B8D B8D B3D 60.5(8) 2_755 . ? B9D B8D B3D 107.2(8) . . ? B3D B8D B3D 108.6(8) 2_755 . ? B8D B8D B4D 109.0(7) 2_755 . ? B9D B8D B4D 58.2(6) . . ? B3D B8D B4D 107.3(8) 2_755 . ? B3D B8D B4D 61.0(6) . . ? B8D B8D H8D 121.0 2_755 . ? B9D B8D H8D 122.9 . . ? B3D B8D H8D 121.7 2_755 . ? B3D B8D H8D 121.2 . . ? B4D B8D H8D 121.9 . . ? C5D C2D C4D 110.2(9) . . ? C5D C2D C3D 108.0(8) . . ? C4D C2D C3D 105.8(8) . . ? C5D C2D C1D 109.0(7) . . ? C4D C2D C1D 112.8(8) . . ? C3D C2D C1D 110.7(8) . . ? C2D C3D H3D1 109.5 . . ? C2D C3D H3D2 109.5 . . ? H3D1 C3D H3D2 109.5 . . ? C2D C3D H3D3 109.5 . . ? H3D1 C3D H3D3 109.5 . . ? H3D2 C3D H3D3 109.5 . . ? C2D C4D H4D1 109.5 . . ? C2D C4D H4D2 109.5 . . ? H4D1 C4D H4D2 109.5 . . ? C2D C4D H4D3 109.5 . . ? H4D1 C4D H4D3 109.5 . . ? H4D2 C4D H4D3 109.5 . . ? C6D C5D C9D 107.3(10) . . ? C6D C5D C2D 128.8(10) . . ? C9D C5D C2D 123.9(10) . . ? C5D C6D C7D 110.3(11) . . ? C5D C6D H6D 124.8 . . ? C7D C6D H6D 124.8 . . ? C8D C7D C6D 108.9(12) . . ? C8D C7D H7D 125.5 . . ? C6D C7D H7D 125.5 . . ? C7D C8D C9D 108.3(11) . . ? C7D C8D H8D1 125.9 . . ? C9D C8D H8D1 125.9 . . ? C8D C9D C5D 105.1(11) . . ? C8D C9D H9D1 110.7 . . ? C5D C9D H9D1 110.7 . . ? C8D C9D H9D2 110.7 . . ? C5D C9D H9D2 110.7 . . ? H9D1 C9D H9D2 108.8 . . ? C2E C1E B5E 120.0(8) . 2_556 ? C2E C1E B5E 119.7(8) . . ? B5E C1E B5E 61.7(8) 2_556 . ? C2E C1E B3E 118.9(9) . . ? B5E C1E B3E 112.2(9) 2_556 . ? B5E C1E B3E 111.6(8) . . ? C2E C1E B4E 117.0(8) . . ? B5E C1E B4E 113.0(8) 2_556 . ? B5E C1E B4E 61.2(7) . . ? B3E C1E B4E 62.9(7) . . ? C2E C1E B9E 120.4(8) . 2_556 ? B5E C1E B9E 61.1(6) 2_556 2_556 ? B5E C1E B9E 111.0(8) . 2_556 ? B3E C1E B9E 62.0(7) . 2_556 ? B4E C1E B9E 113.6(8) . 2_556 ? C1E B3E B8E 105.7(9) . . ? C1E B3E B9E 59.4(7) . 2_556 ? B8E B3E B9E 107.7(10) . 2_556 ? C1E B3E B4E 58.7(6) . . ? B8E B3E B4E 60.6(7) . . ? B9E B3E B4E 108.2(8) 2_556 . ? C1E B3E B8E 105.2(9) . 2_556 ? B8E B3E B8E 60.2(9) . 2_556 ? B9E B3E B8E 59.1(7) 2_556 2_556 ? B4E B3E B8E 108.4(9) . 2_556 ? C1E B3E H3E 124.0 . . ? B8E B3E H3E 121.9 . . ? B9E B3E H3E 121.8 2_556 . ? B4E B3E H3E 121.2 . . ? B8E B3E H3E 122.4 2_556 . ? C1E B4E B5E 59.0(6) . . ? C1E B4E B9E 105.0(8) . . ? B5E B4E B9E 59.0(7) . . ? C1E B4E B3E 58.4(6) . . ? B5E B4E B3E 106.2(8) . . ? B9E B4E B3E 106.5(9) . . ? C1E B4E B8E 104.2(9) . . ? B5E B4E B8E 105.8(8) . . ? B9E B4E B8E 59.4(7) . . ? B3E B4E B8E 59.0(7) . . ? C1E B4E H4E 124.2 . . ? B5E B4E H4E 122.7 . . ? B9E B4E H4E 122.8 . . ? B3E B4E H4E 122.7 . . ? B8E B4E H4E 123.4 . . ? C1E B5E C1E 105.1(8) 2_556 . ? C1E B5E B5E 60.3(7) 2_556 2_556 ? C1E B5E B5E 58.0(7) . 2_556 ? C1E B5E B9E 61.3(7) 2_556 . ? C1E B5E B9E 107.1(8) . . ? B5E B5E B9E 110.1(7) 2_556 . ? C1E B5E B4E 109.4(8) 2_556 . ? C1E B5E B4E 59.8(6) . . ? B5E B5E B4E 108.8(7) 2_556 . ? B9E B5E B4E 60.9(7) . . ? C1E B5E H5E 121.8 2_556 . ? C1E B5E H5E 124.3 . . ? B5E B5E H5E 121.2 2_556 . ? B9E B5E H5E 120.4 . . ? B4E B5E H5E 120.6 . . ? B9E B8E B3E 107.5(9) . . ? B9E B8E B8E 107.2(8) . 2_556 ? B3E B8E B8E 60.8(8) . 2_556 ? B9E B8E B4E 59.3(7) . . ? B3E B8E B4E 60.5(7) . . ? B8E B8E B4E 108.8(8) 2_556 . ? B9E B8E B3E 59.7(7) . 2_556 ? B3E B8E B3E 107.4(10) . 2_556 ? B8E B8E B3E 59.0(8) 2_556 2_556 ? B4E B8E B3E 107.3(9) . 2_556 ? B9E B8E H8E 122.4 . . ? B3E B8E H8E 121.5 . . ? B8E B8E H8E 121.6 2_556 . ? B4E B8E H8E 121.6 . . ? B3E B8E H8E 122.5 2_556 . ? B5E B9E C1E 57.6(6) . 2_556 ? B5E B9E B4E 60.0(7) . . ? C1E B9E B4E 105.8(8) 2_556 . ? B5E B9E B8E 108.0(8) . . ? C1E B9E B8E 106.2(8) 2_556 . ? B4E B9E B8E 61.2(7) . . ? B5E B9E B3E 106.5(8) . 2_556 ? C1E B9E B3E 58.6(6) 2_556 2_556 ? B4E B9E B3E 109.9(9) . 2_556 ? B8E B9E B3E 61.1(7) . 2_556 ? B5E B9E H9E 122.8 . . ? C1E B9E H9E 124.5 2_556 . ? B4E B9E H9E 120.9 . . ? B8E B9E H9E 121.2 . . ? B3E B9E H9E 121.2 2_556 . ? C3E C2E C5E 110.1(9) . . ? C3E C2E C4E 107.3(8) . . ? C5E C2E C4E 106.7(9) . . ? C3E C2E C1E 112.7(8) . . ? C5E C2E C1E 109.5(8) . . ? C4E C2E C1E 110.3(8) . . ? C2E C3E H3E1 109.5 . . ? C2E C3E H3E2 109.5 . . ? H3E1 C3E H3E2 109.5 . . ? C2E C3E H3E3 109.5 . . ? H3E1 C3E H3E3 109.5 . . ? H3E2 C3E H3E3 109.5 . . ? C2E C4E H4E1 109.5 . . ? C2E C4E H4E2 109.5 . . ? H4E1 C4E H4E2 109.5 . . ? C2E C4E H4E3 109.5 . . ? H4E1 C4E H4E3 109.5 . . ? H4E2 C4E H4E3 109.5 . . ? C9E C5E C6E 107.6(10) . . ? C9E C5E C2E 127.8(10) . . ? C6E C5E C2E 124.5(10) . . ? C5E C6E C7E 98.4(10) . . ? C5E C6E H6E1 112.1 . . ? C7E C6E H6E1 112.1 . . ? C5E C6E H6E2 112.1 . . ? C7E C6E H6E2 112.1 . . ? H6E1 C6E H6E2 109.7 . . ? C8E C7E C6E 113.1(11) . . ? C8E C7E H7E 123.4 . . ? C6E C7E H7E 123.4 . . ? C7E C8E C9E 104.8(13) . . ? C7E C8E H8E1 127.6 . . ? C9E C8E H8E1 127.6 . . ? C8E C9E C5E 115.9(13) . . ? C8E C9E H9E1 122.0 . . ? C5E C9E H9E1 122.0 . . ? C14B C15B C16B 109.8(12) . . ? C14B C15B H15B 125.1 . . ? C16B C15B H15B 125.1 . . ? C16B C17B C18B 109.5(14) . . ? C16B C17B H17C 125.3 . . ? C18B C17B H17C 125.3 . . ? C17B C16B C15B 105.8(13) . . ? C17B C16B H16B 110.6 . . ? C15B C16B H16B 110.6 . . ? C17B C16B H16D 110.6 . . ? C15B C16B H16D 110.6 . . ? H16B C16B H16D 108.7 . . ? C17B C18B C14B 108.2(14) . . ? C17B C18B H18B 125.9 . . ? C14B C18B H18B 125.9 . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 24.69 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.241 _refine_diff_density_min -0.303 _refine_diff_density_rms 0.051 #===end # Attachment 'x82233_0m.cif' data_x82233_0m _database_code_depnum_ccdc_archive 'CCDC 688280' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H40 B10' _chemical_formula_weight 436.66 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M Cc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 21.315(4) _cell_length_b 8.1515(16) _cell_length_c 15.649(3) _cell_angle_alpha 90.00 _cell_angle_beta 112.03(3) _cell_angle_gamma 90.00 _cell_volume 2520.6(9) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8386 _cell_measurement_theta_min 2.69 _cell_measurement_theta_max 26.03 _exptl_crystal_description PLATE _exptl_crystal_colour colourless _exptl_crystal_size_max 0.82 _exptl_crystal_size_mid 0.75 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.151 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 936 _exptl_absorpt_coefficient_mu 0.058 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.9538 _exptl_absorpt_correction_T_max 0.9954 _exptl_absorpt_process_details 'SADABS (Bruker, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 APEX2' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13998 _diffrn_reflns_av_R_equivalents 0.0399 _diffrn_reflns_av_sigmaI/netI 0.0320 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.70 _diffrn_reflns_theta_max 26.12 _reflns_number_total 2424 _reflns_number_gt 2204 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker APEX2' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Freidel opposites merged because of insignificant anomalous scattering effects ; _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^)+(0.0894P)^2^+2.4764P] 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 2424 _refine_ls_number_parameters 307 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0643 _refine_ls_R_factor_gt 0.0582 _refine_ls_wR_factor_ref 0.1568 _refine_ls_wR_factor_gt 0.1515 _refine_ls_goodness_of_fit_ref 1.152 _refine_ls_restrained_S_all 1.151 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.34030(19) 0.8453(4) 0.4018(3) 0.0157(7) Uani 1 1 d . . . B2 B 0.3101(2) 0.6594(5) 0.4250(3) 0.0169(8) Uani 1 1 d . . . H2 H 0.3261 0.6025 0.4951 0.020 Uiso 1 1 calc R . . B3 B 0.2589(2) 0.8375(5) 0.3950(3) 0.0159(8) Uani 1 1 d . . . H3 H 0.2418 0.9004 0.4460 0.019 Uiso 1 1 calc R . . B4 B 0.2787(2) 0.9512(5) 0.3122(3) 0.0174(8) Uani 1 1 d . . . H4 H 0.2747 1.0882 0.3074 0.021 Uiso 1 1 calc R . . B5 B 0.3442(2) 0.8432(5) 0.2929(3) 0.0199(9) Uani 1 1 d . . . H5 H 0.3840 0.9097 0.2759 0.024 Uiso 1 1 calc R . . B6 B 0.3643(2) 0.6661(5) 0.3630(3) 0.0200(9) Uani 1 1 d . . . H6 H 0.4171 0.6162 0.3926 0.024 Uiso 1 1 calc R . . C7 C 0.22904(18) 0.6494(4) 0.3455(2) 0.0153(7) Uani 1 1 d . . . B8 B 0.2060(2) 0.8222(5) 0.2772(3) 0.0172(8) Uani 1 1 d . . . H8 H 0.1533 0.8725 0.2497 0.021 Uiso 1 1 calc R . . B9 B 0.2597(2) 0.8270(5) 0.2130(3) 0.0201(9) Uani 1 1 d . . . H9 H 0.2428 0.8822 0.1424 0.024 Uiso 1 1 calc R . . B10 B 0.3125(2) 0.6505(6) 0.2428(3) 0.0224(9) Uani 1 1 d . . . H10 H 0.3305 0.5892 0.1921 0.027 Uiso 1 1 calc R . . B11 B 0.2919(2) 0.5375(5) 0.3254(3) 0.0193(8) Uani 1 1 d . . . H11 H 0.2960 0.4005 0.3292 0.023 Uiso 1 1 calc R . . B12 B 0.2272(2) 0.6374(5) 0.2341(3) 0.0182(8) Uani 1 1 d . . . H12 H 0.1882 0.5660 0.1778 0.022 Uiso 1 1 calc R . . C11 C 0.39290(18) 0.9423(5) 0.4845(2) 0.0175(8) Uani 1 1 d . . . C12 C 0.3645(2) 1.1122(5) 0.4946(3) 0.0217(8) Uani 1 1 d . . . H12A H 0.3512 1.1710 0.4350 0.026 Uiso 1 1 calc R . . H12B H 0.3233 1.0968 0.5085 0.026 Uiso 1 1 calc R . . C13 C 0.4144(2) 1.2176(5) 0.5696(3) 0.0270(9) Uani 1 1 d . . . H13A H 0.4245 1.1649 0.6303 0.032 Uiso 1 1 calc R . . H13B H 0.3939 1.3262 0.5707 0.032 Uiso 1 1 calc R . . C14 C 0.4804(2) 1.2404(5) 0.5529(3) 0.0288(9) Uani 1 1 d . . . H14A H 0.4713 1.3061 0.4964 0.035 Uiso 1 1 calc R . . H14B H 0.5135 1.3008 0.6054 0.035 Uiso 1 1 calc R . . C15 C 0.5099(2) 1.0745(5) 0.5426(3) 0.0242(9) Uani 1 1 d . . . H15A H 0.5509 1.0915 0.5281 0.029 Uiso 1 1 calc R . . H15B H 0.5234 1.0132 0.6013 0.029 Uiso 1 1 calc R . . C16 C 0.45812(19) 0.9751(5) 0.4659(3) 0.0209(8) Uani 1 1 d . . . H16A H 0.4785 0.8689 0.4595 0.025 Uiso 1 1 calc R . . H16B H 0.4463 1.0351 0.4069 0.025 Uiso 1 1 calc R . . C111 C 0.40934(19) 0.8419(5) 0.5720(3) 0.0189(8) Uani 1 1 d . . . C112 C 0.3780(2) 0.8550(6) 0.6343(3) 0.0293(10) Uani 1 1 d . . . H112 H 0.3433 0.9310 0.6306 0.035 Uiso 1 1 calc R . . C113 C 0.4067(3) 0.7334(6) 0.7069(3) 0.0409(13) Uani 1 1 d . . . H11A H 0.4274 0.7875 0.7678 0.049 Uiso 1 1 calc R . . H11B H 0.3712 0.6568 0.7089 0.049 Uiso 1 1 calc R . . C114 C 0.4570(3) 0.6477(6) 0.6841(3) 0.0410(13) Uani 1 1 d . . . H114 H 0.4846 0.5607 0.7188 0.049 Uiso 1 1 calc R . . C115 C 0.4589(2) 0.7131(5) 0.6021(3) 0.0265(9) Uani 1 1 d . . . H115 H 0.4878 0.6784 0.5719 0.032 Uiso 1 1 calc R . . C71 C 0.17519(18) 0.5589(5) 0.3755(2) 0.0170(7) Uani 1 1 d . . . C72 C 0.2009(2) 0.3861(5) 0.4134(3) 0.0248(9) Uani 1 1 d . . . H72A H 0.2123 0.3249 0.3665 0.030 Uiso 1 1 calc R . . H72B H 0.2428 0.3973 0.4689 0.030 Uiso 1 1 calc R . . C73 C 0.1492(2) 0.2885(5) 0.4380(3) 0.0303(10) Uani 1 1 d . . . H73A H 0.1402 0.3451 0.4882 0.036 Uiso 1 1 calc R . . H73B H 0.1678 0.1786 0.4606 0.036 Uiso 1 1 calc R . . C74 C 0.0830(2) 0.2697(6) 0.3545(3) 0.0326(10) Uani 1 1 d . . . H74A H 0.0909 0.2034 0.3065 0.039 Uiso 1 1 calc R . . H74B H 0.0491 0.2122 0.3729 0.039 Uiso 1 1 calc R . . C75 C 0.0563(2) 0.4380(6) 0.3160(3) 0.0285(9) Uani 1 1 d . . . H75A H 0.0449 0.5007 0.3625 0.034 Uiso 1 1 calc R . . H75B H 0.0145 0.4254 0.2605 0.034 Uiso 1 1 calc R . . C76 C 0.10882(18) 0.5317(5) 0.2913(3) 0.0224(8) Uani 1 1 d . . . H76A H 0.0899 0.6395 0.2649 0.027 Uiso 1 1 calc R . . H76B H 0.1190 0.4700 0.2435 0.027 Uiso 1 1 calc R . . C711 C 0.16239(19) 0.6641(5) 0.4476(3) 0.0191(8) Uani 1 1 d . . . C712 C 0.1156(2) 0.7977(5) 0.4293(3) 0.0264(9) Uani 1 1 d . . . H712 H 0.0849 0.8315 0.3704 0.032 Uiso 1 1 calc R . . C713 C 0.1232(3) 0.8700(5) 0.5140(4) 0.0342(11) Uani 1 1 d . . . H713 H 0.0992 0.9633 0.5218 0.041 Uiso 1 1 calc R . . C714 C 0.1729(3) 0.7809(6) 0.5866(3) 0.0361(11) Uani 1 1 d . . . H71A H 0.1529 0.7337 0.6289 0.043 Uiso 1 1 calc R . . H71B H 0.2110 0.8533 0.6224 0.043 Uiso 1 1 calc R . . C715 C 0.1960(2) 0.6508(5) 0.5410(3) 0.0269(9) Uani 1 1 d . . . H715 H 0.2290 0.5701 0.5713 0.032 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 C1 0.0185(17) 0.0130(17) 0.0158(18) 0.0031(14) 0.0066(14) 0.0040(14) B2 0.018(2) 0.0123(19) 0.019(2) 0.0021(15) 0.0056(16) 0.0024(16) B3 0.0174(19) 0.0118(19) 0.017(2) 0.0007(15) 0.0049(15) 0.0019(16) B4 0.019(2) 0.017(2) 0.014(2) 0.0044(15) 0.0029(15) 0.0019(16) B5 0.023(2) 0.018(2) 0.020(2) 0.0001(16) 0.0099(17) -0.0006(17) B6 0.020(2) 0.015(2) 0.026(2) -0.0015(16) 0.0095(18) -0.0004(17) C7 0.0167(17) 0.0153(18) 0.0128(17) -0.0016(13) 0.0046(13) -0.0013(14) B8 0.023(2) 0.0106(19) 0.016(2) 0.0021(16) 0.0054(16) 0.0032(16) B9 0.028(2) 0.016(2) 0.015(2) 0.0026(15) 0.0073(17) -0.0029(17) B10 0.029(2) 0.022(2) 0.020(2) -0.0045(17) 0.0128(18) -0.0038(18) B11 0.021(2) 0.019(2) 0.020(2) 0.0000(17) 0.0084(16) 0.0032(17) B12 0.025(2) 0.016(2) 0.012(2) 0.0000(16) 0.0056(16) 0.0001(17) C11 0.0193(18) 0.0148(18) 0.0181(19) -0.0011(14) 0.0068(14) 0.0022(14) C12 0.025(2) 0.0163(19) 0.0212(19) -0.0013(16) 0.0062(15) -0.0006(16) C13 0.029(2) 0.022(2) 0.027(2) -0.0061(17) 0.0074(17) -0.0021(17) C14 0.032(2) 0.022(2) 0.030(2) -0.0029(17) 0.0083(18) -0.0098(18) C15 0.0230(19) 0.022(2) 0.029(2) -0.0027(17) 0.0122(16) -0.0065(16) C16 0.0185(19) 0.026(2) 0.0204(19) 0.0032(15) 0.0097(15) 0.0005(16) C111 0.0183(18) 0.0186(19) 0.0176(19) -0.0037(14) 0.0043(14) -0.0077(15) C112 0.039(2) 0.030(2) 0.018(2) -0.0056(16) 0.0095(17) -0.0027(19) C113 0.073(4) 0.026(2) 0.024(2) -0.0027(19) 0.018(2) -0.020(2) C114 0.052(3) 0.024(2) 0.030(3) 0.0042(19) -0.004(2) -0.008(2) C115 0.026(2) 0.025(2) 0.024(2) 0.0049(16) 0.0038(16) -0.0002(17) C71 0.0189(18) 0.0143(18) 0.0172(19) 0.0008(14) 0.0061(14) -0.0011(14) C72 0.024(2) 0.014(2) 0.035(2) -0.0016(16) 0.0096(17) -0.0048(16) C73 0.034(2) 0.019(2) 0.038(3) 0.0057(18) 0.0134(19) -0.0032(18) C74 0.035(2) 0.031(2) 0.035(2) -0.0117(19) 0.017(2) -0.019(2) C75 0.022(2) 0.039(2) 0.023(2) -0.0085(17) 0.0059(16) -0.0139(18) C76 0.0141(18) 0.034(2) 0.0160(18) -0.0036(16) 0.0017(14) -0.0038(16) C711 0.0212(19) 0.0206(19) 0.0179(19) -0.0039(14) 0.0101(15) -0.0120(16) C712 0.033(2) 0.021(2) 0.031(2) 0.0044(17) 0.0191(18) 0.0016(17) C713 0.049(3) 0.020(2) 0.049(3) -0.008(2) 0.035(2) -0.009(2) C714 0.055(3) 0.034(3) 0.025(2) -0.0097(19) 0.021(2) -0.022(2) C715 0.031(2) 0.028(2) 0.022(2) 0.0020(17) 0.0096(17) -0.0086(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 C1 C11 1.571(5) . ? C1 B3 1.698(5) . ? C1 B6 1.731(6) . ? C1 B5 1.737(6) . ? C1 B2 1.737(6) . ? C1 B4 1.748(5) . ? B2 C7 1.711(5) . ? B2 B11 1.764(6) . ? B2 B6 1.767(6) . ? B2 B3 1.770(6) . ? B2 H2 1.1200 . ? B3 C7 1.728(5) . ? B3 B4 1.767(6) . ? B3 B8 1.769(6) . ? B3 H3 1.1200 . ? B4 B9 1.767(6) . ? B4 B5 1.769(6) . ? B4 B8 1.780(6) . ? B4 H4 1.1200 . ? B5 B6 1.767(6) . ? B5 B9 1.770(6) . ? B5 B10 1.772(6) . ? B5 H5 1.1200 . ? B6 B11 1.775(6) . ? B6 B10 1.794(6) . ? B6 H6 1.1200 . ? C7 C71 1.577(5) . ? C7 B8 1.724(5) . ? C7 B12 1.731(5) . ? C7 B11 1.743(6) . ? B8 B12 1.776(6) . ? B8 B9 1.783(6) . ? B8 H8 1.1200 . ? B9 B12 1.775(6) . ? B9 B10 1.778(7) . ? B9 H9 1.1200 . ? B10 B11 1.772(6) . ? B10 B12 1.777(6) . ? B10 H10 1.1200 . ? B11 B12 1.768(6) . ? B11 H11 1.1200 . ? B12 H12 1.1200 . ? C11 C111 1.519(5) . ? C11 C12 1.543(5) . ? C11 C16 1.547(5) . ? C12 C13 1.520(5) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.533(6) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.526(6) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.524(5) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C111 C112 1.378(6) . ? C111 C115 1.438(6) . ? C112 C113 1.458(7) . ? C112 H112 0.9500 . ? C113 C114 1.433(8) . ? C113 H11A 0.9900 . ? C113 H11B 0.9900 . ? C114 C115 1.405(7) . ? C114 H114 0.9500 . ? C115 H115 0.9500 . ? C71 C711 1.521(5) . ? C71 C76 1.546(5) . ? C71 C72 1.547(5) . ? C72 C73 1.522(6) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C73 C74 1.531(6) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 C75 1.520(7) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C75 C76 1.521(6) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C711 C715 1.370(6) . ? C711 C712 1.431(6) . ? C712 C713 1.403(6) . ? C712 H712 0.9500 . ? C713 C714 1.428(7) . ? C713 H713 0.9500 . ? C714 C715 1.462(7) . ? C714 H71A 0.9900 . ? C714 H71B 0.9900 . ? C715 H715 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11 C1 B3 117.8(3) . . ? C11 C1 B6 120.0(3) . . ? B3 C1 B6 112.1(3) . . ? C11 C1 B5 122.1(3) . . ? B3 C1 B5 111.2(3) . . ? B6 C1 B5 61.3(2) . . ? C11 C1 B2 118.2(3) . . ? B3 C1 B2 62.0(2) . . ? B6 C1 B2 61.2(2) . . ? B5 C1 B2 110.7(3) . . ? C11 C1 B4 120.1(3) . . ? B3 C1 B4 61.7(2) . . ? B6 C1 B4 111.6(3) . . ? B5 C1 B4 61.0(2) . . ? B2 C1 B4 111.9(3) . . ? C7 B2 C1 104.0(3) . . ? C7 B2 B11 60.2(2) . . ? C1 B2 B11 106.4(3) . . ? C7 B2 B6 107.0(3) . . ? C1 B2 B6 59.2(2) . . ? B11 B2 B6 60.3(2) . . ? C7 B2 B3 59.5(2) . . ? C1 B2 B3 57.9(2) . . ? B11 B2 B3 108.5(3) . . ? B6 B2 B3 107.1(3) . . ? C7 B2 H2 123.1 . . ? C1 B2 H2 124.4 . . ? B11 B2 H2 121.2 . . ? B6 B2 H2 121.9 . . ? B3 B2 H2 122.1 . . ? C1 B3 C7 104.9(3) . . ? C1 B3 B4 60.5(2) . . ? C7 B3 B4 106.6(3) . . ? C1 B3 B8 107.8(3) . . ? C7 B3 B8 59.1(2) . . ? B4 B3 B8 60.5(2) . . ? C1 B3 B2 60.1(2) . . ? C7 B3 B2 58.5(2) . . ? B4 B3 B2 109.4(3) . . ? B8 B3 B2 107.9(3) . . ? C1 B3 H3 122.5 . . ? C7 B3 H3 124.2 . . ? B4 B3 H3 121.0 . . ? B8 B3 H3 121.7 . . ? B2 B3 H3 121.3 . . ? C1 B4 B3 57.8(2) . . ? C1 B4 B9 106.1(3) . . ? B3 B4 B9 107.7(3) . . ? C1 B4 B5 59.2(2) . . ? B3 B4 B5 106.5(3) . . ? B9 B4 B5 60.1(3) . . ? C1 B4 B8 105.1(3) . . ? B3 B4 B8 59.8(2) . . ? B9 B4 B8 60.3(2) . . ? B5 B4 B8 107.7(3) . . ? C1 B4 H4 124.1 . . ? B3 B4 H4 122.6 . . ? B9 B4 H4 121.7 . . ? B5 B4 H4 122.0 . . ? B8 B4 H4 122.2 . . ? C1 B5 B6 59.2(2) . . ? C1 B5 B4 59.8(2) . . ? B6 B5 B4 108.9(3) . . ? C1 B5 B9 106.5(3) . . ? B6 B5 B9 108.9(3) . . ? B4 B5 B9 59.9(2) . . ? C1 B5 B10 107.0(3) . . ? B6 B5 B10 60.9(3) . . ? B4 B5 B10 108.8(3) . . ? B9 B5 B10 60.3(3) . . ? C1 B5 H5 123.2 . . ? B6 B5 H5 120.9 . . ? B4 B5 H5 121.1 . . ? B9 B5 H5 121.9 . . ? B10 B5 H5 121.3 . . ? C1 B6 B5 59.5(2) . . ? C1 B6 B2 59.6(2) . . ? B5 B6 B2 108.0(3) . . ? C1 B6 B11 106.2(3) . . ? B5 B6 B11 107.3(3) . . ? B2 B6 B11 59.8(2) . . ? C1 B6 B10 106.3(3) . . ? B5 B6 B10 59.7(3) . . ? B2 B6 B10 107.5(3) . . ? B11 B6 B10 59.5(2) . . ? C1 B6 H6 123.0 . . ? B5 B6 H6 121.8 . . ? B2 B6 H6 121.6 . . ? B11 B6 H6 122.5 . . ? B10 B6 H6 122.4 . . ? C71 C7 B2 117.0(3) . . ? C71 C7 B8 119.8(3) . . ? B2 C7 B8 112.8(3) . . ? C71 C7 B3 117.9(3) . . ? B2 C7 B3 61.9(2) . . ? B8 C7 B3 61.6(2) . . ? C71 C7 B12 122.0(3) . . ? B2 C7 B12 111.8(3) . . ? B8 C7 B12 61.9(2) . . ? B3 C7 B12 111.5(3) . . ? C71 C7 B11 120.2(3) . . ? B2 C7 B11 61.4(2) . . ? B8 C7 B11 112.0(3) . . ? B3 C7 B11 111.5(3) . . ? B12 C7 B11 61.2(2) . . ? C7 B8 B3 59.3(2) . . ? C7 B8 B12 59.3(2) . . ? B3 B8 B12 107.6(3) . . ? C7 B8 B4 106.2(3) . . ? B3 B8 B4 59.7(2) . . ? B12 B8 B4 107.6(3) . . ? C7 B8 B9 105.9(3) . . ? B3 B8 B9 107.0(3) . . ? B12 B8 B9 59.8(2) . . ? B4 B8 B9 59.5(2) . . ? C7 B8 H8 123.3 . . ? B3 B8 H8 122.0 . . ? B12 B8 H8 121.7 . . ? B4 B8 H8 122.3 . . ? B9 B8 H8 122.6 . . ? B4 B9 B5 60.0(2) . . ? B4 B9 B12 108.2(3) . . ? B5 B9 B12 107.4(3) . . ? B4 B9 B10 108.6(3) . . ? B5 B9 B10 59.9(3) . . ? B12 B9 B10 60.0(2) . . ? B4 B9 B8 60.2(2) . . ? B5 B9 B8 107.6(3) . . ? B12 B9 B8 59.9(2) . . ? B10 B9 B8 108.2(3) . . ? B4 B9 H9 121.3 . . ? B5 B9 H9 122.2 . . ? B12 B9 H9 121.9 . . ? B10 B9 H9 121.4 . . ? B8 B9 H9 121.8 . . ? B5 B10 B11 107.2(3) . . ? B5 B10 B12 107.2(3) . . ? B11 B10 B12 59.8(2) . . ? B5 B10 B9 59.8(3) . . ? B11 B10 B9 107.8(3) . . ? B12 B10 B9 59.9(2) . . ? B5 B10 B6 59.4(2) . . ? B11 B10 B6 59.7(2) . . ? B12 B10 B6 107.1(3) . . ? B9 B10 B6 107.3(3) . . ? B5 B10 H10 122.3 . . ? B11 B10 H10 122.0 . . ? B12 B10 H10 122.1 . . ? B9 B10 H10 121.8 . . ? B6 B10 H10 122.3 . . ? C7 B11 B2 58.4(2) . . ? C7 B11 B12 59.1(2) . . ? B2 B11 B12 107.5(3) . . ? C7 B11 B10 106.1(3) . . ? B2 B11 B10 108.6(3) . . ? B12 B11 B10 60.2(2) . . ? C7 B11 B6 105.3(3) . . ? B2 B11 B6 59.9(2) . . ? B12 B11 B6 108.3(3) . . ? B10 B11 B6 60.8(3) . . ? C7 B11 H11 124.2 . . ? B2 B11 H11 121.8 . . ? B12 B11 H11 121.6 . . ? B10 B11 H11 121.4 . . ? B6 B11 H11 122.0 . . ? C7 B12 B11 59.8(2) . . ? C7 B12 B9 105.9(3) . . ? B11 B12 B9 108.1(3) . . ? C7 B12 B8 58.9(2) . . ? B11 B12 B8 108.4(3) . . ? B9 B12 B8 60.3(2) . . ? C7 B12 B10 106.5(3) . . ? B11 B12 B10 60.0(3) . . ? B9 B12 B10 60.1(3) . . ? B8 B12 B10 108.5(3) . . ? C7 B12 H12 123.5 . . ? B11 B12 H12 121.3 . . ? B9 B12 H12 122.1 . . ? B8 B12 H12 121.3 . . ? B10 B12 H12 121.8 . . ? C111 C11 C12 111.0(3) . . ? C111 C11 C16 110.1(3) . . ? C12 C11 C16 106.2(3) . . ? C111 C11 C1 108.9(3) . . ? C12 C11 C1 110.5(3) . . ? C16 C11 C1 110.2(3) . . ? C13 C12 C11 113.5(3) . . ? C13 C12 H12A 108.9 . . ? C11 C12 H12A 108.9 . . ? C13 C12 H12B 108.9 . . ? C11 C12 H12B 108.9 . . ? H12A C12 H12B 107.7 . . ? C12 C13 C14 111.0(3) . . ? C12 C13 H13A 109.4 . . ? C14 C13 H13A 109.4 . . ? C12 C13 H13B 109.4 . . ? C14 C13 H13B 109.4 . . ? H13A C13 H13B 108.0 . . ? C15 C14 C13 110.6(3) . . ? C15 C14 H14A 109.5 . . ? C13 C14 H14A 109.5 . . ? C15 C14 H14B 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 108.1 . . ? C16 C15 C14 110.4(3) . . ? C16 C15 H15A 109.6 . . ? C14 C15 H15A 109.6 . . ? C16 C15 H15B 109.6 . . ? C14 C15 H15B 109.6 . . ? H15A C15 H15B 108.1 . . ? C15 C16 C11 112.4(3) . . ? C15 C16 H16A 109.1 . . ? C11 C16 H16A 109.1 . . ? C15 C16 H16B 109.1 . . ? C11 C16 H16B 109.1 . . ? H16A C16 H16B 107.9 . . ? C112 C111 C115 108.4(4) . . ? C112 C111 C11 126.0(4) . . ? C115 C111 C11 125.6(4) . . ? C111 C112 C113 109.1(4) . . ? C111 C112 H112 125.5 . . ? C113 C112 H112 125.5 . . ? C114 C113 C112 105.7(4) . . ? C114 C113 H11A 110.6 . . ? C112 C113 H11A 110.6 . . ? C114 C113 H11B 110.6 . . ? C112 C113 H11B 110.6 . . ? H11A C113 H11B 108.7 . . ? C115 C114 C113 108.9(4) . . ? C115 C114 H114 125.6 . . ? C113 C114 H114 125.6 . . ? C114 C115 C111 107.9(4) . . ? C114 C115 H115 126.0 . . ? C111 C115 H115 126.0 . . ? C711 C71 C76 110.6(3) . . ? C711 C71 C72 111.4(3) . . ? C76 C71 C72 106.0(3) . . ? C711 C71 C7 108.1(3) . . ? C76 C71 C7 110.4(3) . . ? C72 C71 C7 110.3(3) . . ? C73 C72 C71 112.8(3) . . ? C73 C72 H72A 109.0 . . ? C71 C72 H72A 109.0 . . ? C73 C72 H72B 109.0 . . ? C71 C72 H72B 109.0 . . ? H72A C72 H72B 107.8 . . ? C72 C73 C74 111.1(4) . . ? C72 C73 H73A 109.4 . . ? C74 C73 H73A 109.4 . . ? C72 C73 H73B 109.4 . . ? C74 C73 H73B 109.4 . . ? H73A C73 H73B 108.0 . . ? C75 C74 C73 109.6(3) . . ? C75 C74 H74A 109.7 . . ? C73 C74 H74A 109.7 . . ? C75 C74 H74B 109.7 . . ? C73 C74 H74B 109.7 . . ? H74A C74 H74B 108.2 . . ? C74 C75 C76 110.6(4) . . ? C74 C75 H75A 109.5 . . ? C76 C75 H75A 109.5 . . ? C74 C75 H75B 109.5 . . ? C76 C75 H75B 109.5 . . ? H75A C75 H75B 108.1 . . ? C75 C76 C71 112.4(3) . . ? C75 C76 H76A 109.1 . . ? C71 C76 H76A 109.1 . . ? C75 C76 H76B 109.1 . . ? C71 C76 H76B 109.1 . . ? H76A C76 H76B 107.9 . . ? C715 C711 C712 108.6(4) . . ? C715 C711 C71 125.4(4) . . ? C712 C711 C71 125.9(3) . . ? C713 C712 C711 107.8(4) . . ? C713 C712 H712 126.1 . . ? C711 C712 H712 126.1 . . ? C712 C713 C714 109.1(4) . . ? C712 C713 H713 125.5 . . ? C714 C713 H713 125.5 . . ? C713 C714 C715 105.4(4) . . ? C713 C714 H71A 110.7 . . ? C715 C714 H71A 110.7 . . ? C713 C714 H71B 110.7 . . ? C715 C714 H71B 110.7 . . ? H71A C714 H71B 108.8 . . ? C711 C715 C714 109.1(4) . . ? C711 C715 H715 125.5 . . ? C714 C715 H715 125.5 . . ? 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 C11 C1 B2 C7 147.7(3) . . . . ? B3 C1 B2 C7 39.3(3) . . . . ? B6 C1 B2 C7 -101.7(3) . . . . ? B5 C1 B2 C7 -64.3(3) . . . . ? B4 C1 B2 C7 1.7(4) . . . . ? C11 C1 B2 B11 -149.7(3) . . . . ? B3 C1 B2 B11 101.9(3) . . . . ? B6 C1 B2 B11 -39.1(3) . . . . ? B5 C1 B2 B11 -1.7(4) . . . . ? B4 C1 B2 B11 64.3(3) . . . . ? C11 C1 B2 B6 -110.6(3) . . . . ? B3 C1 B2 B6 141.0(3) . . . . ? B5 C1 B2 B6 37.4(3) . . . . ? B4 C1 B2 B6 103.4(3) . . . . ? C11 C1 B2 B3 108.3(3) . . . . ? B6 C1 B2 B3 -141.0(3) . . . . ? B5 C1 B2 B3 -103.7(3) . . . . ? B4 C1 B2 B3 -37.6(3) . . . . ? C11 C1 B3 C7 -148.0(3) . . . . ? B6 C1 B3 C7 -2.5(4) . . . . ? B5 C1 B3 C7 63.9(3) . . . . ? B2 C1 B3 C7 -39.1(3) . . . . ? B4 C1 B3 C7 100.9(3) . . . . ? C11 C1 B3 B4 111.1(3) . . . . ? B6 C1 B3 B4 -103.4(3) . . . . ? B5 C1 B3 B4 -37.0(3) . . . . ? B2 C1 B3 B4 -139.9(3) . . . . ? C11 C1 B3 B8 150.2(3) . . . . ? B6 C1 B3 B8 -64.3(4) . . . . ? B5 C1 B3 B8 2.1(4) . . . . ? B2 C1 B3 B8 -100.8(3) . . . . ? B4 C1 B3 B8 39.1(3) . . . . ? C11 C1 B3 B2 -108.9(4) . . . . ? B6 C1 B3 B2 36.5(3) . . . . ? B5 C1 B3 B2 103.0(3) . . . . ? B4 C1 B3 B2 139.9(3) . . . . ? C7 B2 B3 C1 -134.5(3) . . . . ? B11 B2 B3 C1 -98.1(3) . . . . ? B6 B2 B3 C1 -34.4(3) . . . . ? C1 B2 B3 C7 134.5(3) . . . . ? B11 B2 B3 C7 36.3(3) . . . . ? B6 B2 B3 C7 100.0(3) . . . . ? C7 B2 B3 B4 -98.0(3) . . . . ? C1 B2 B3 B4 36.4(3) . . . . ? B11 B2 B3 B4 -61.7(4) . . . . ? B6 B2 B3 B4 2.0(4) . . . . ? C7 B2 B3 B8 -33.8(3) . . . . ? C1 B2 B3 B8 100.6(3) . . . . ? B11 B2 B3 B8 2.5(4) . . . . ? B6 B2 B3 B8 66.2(4) . . . . ? C11 C1 B4 B3 -107.5(3) . . . . ? B6 C1 B4 B3 104.2(3) . . . . ? B5 C1 B4 B3 140.1(3) . . . . ? B2 C1 B4 B3 37.7(3) . . . . ? C11 C1 B4 B9 151.4(3) . . . . ? B3 C1 B4 B9 -101.1(3) . . . . ? B6 C1 B4 B9 3.2(4) . . . . ? B5 C1 B4 B9 39.0(3) . . . . ? B2 C1 B4 B9 -63.3(3) . . . . ? C11 C1 B4 B5 112.4(4) . . . . ? B3 C1 B4 B5 -140.1(3) . . . . ? B6 C1 B4 B5 -35.9(3) . . . . ? B2 C1 B4 B5 -102.4(3) . . . . ? C11 C1 B4 B8 -145.7(3) . . . . ? B3 C1 B4 B8 -38.2(3) . . . . ? B6 C1 B4 B8 66.0(4) . . . . ? B5 C1 B4 B8 101.9(3) . . . . ? B2 C1 B4 B8 -0.5(4) . . . . ? C7 B3 B4 C1 -98.1(3) . . . . ? B8 B3 B4 C1 -136.3(3) . . . . ? B2 B3 B4 C1 -36.3(3) . . . . ? C1 B3 B4 B9 98.2(3) . . . . ? C7 B3 B4 B9 0.1(4) . . . . ? B8 B3 B4 B9 -38.1(3) . . . . ? B2 B3 B4 B9 61.9(4) . . . . ? C1 B3 B4 B5 35.1(3) . . . . ? C7 B3 B4 B5 -63.0(3) . . . . ? B8 B3 B4 B5 -101.2(3) . . . . ? B2 B3 B4 B5 -1.2(4) . . . . ? C1 B3 B4 B8 136.3(3) . . . . ? C7 B3 B4 B8 38.2(3) . . . . ? B2 B3 B4 B8 100.0(3) . . . . ? C11 C1 B5 B6 109.2(4) . . . . ? B3 C1 B5 B6 -104.3(3) . . . . ? B2 C1 B5 B6 -37.4(3) . . . . ? B4 C1 B5 B6 -141.6(3) . . . . ? C11 C1 B5 B4 -109.2(3) . . . . ? B3 C1 B5 B4 37.3(3) . . . . ? B6 C1 B5 B4 141.6(3) . . . . ? B2 C1 B5 B4 104.2(3) . . . . ? C11 C1 B5 B9 -148.3(3) . . . . ? B3 C1 B5 B9 -1.8(4) . . . . ? B6 C1 B5 B9 102.5(3) . . . . ? B2 C1 B5 B9 65.2(4) . . . . ? B4 C1 B5 B9 -39.0(3) . . . . ? C11 C1 B5 B10 148.5(3) . . . . ? B3 C1 B5 B10 -65.0(4) . . . . ? B6 C1 B5 B10 39.3(3) . . . . ? B2 C1 B5 B10 1.9(4) . . . . ? B4 C1 B5 B10 -102.3(3) . . . . ? B3 B4 B5 C1 -34.5(3) . . . . ? B9 B4 B5 C1 -135.7(3) . . . . ? B8 B4 B5 C1 -97.3(3) . . . . ? C1 B4 B5 B6 34.4(3) . . . . ? B3 B4 B5 B6 -0.1(4) . . . . ? B9 B4 B5 B6 -101.4(3) . . . . ? B8 B4 B5 B6 -63.0(4) . . . . ? C1 B4 B5 B9 135.7(3) . . . . ? B3 B4 B5 B9 101.3(3) . . . . ? B8 B4 B5 B9 38.4(3) . . . . ? C1 B4 B5 B10 99.2(3) . . . . ? B3 B4 B5 B10 64.7(4) . . . . ? B9 B4 B5 B10 -36.6(3) . . . . ? B8 B4 B5 B10 1.8(4) . . . . ? C11 C1 B6 B5 -112.5(4) . . . . ? B3 C1 B6 B5 102.8(3) . . . . ? B2 C1 B6 B5 139.6(3) . . . . ? B4 C1 B6 B5 35.8(3) . . . . ? C11 C1 B6 B2 107.8(4) . . . . ? B3 C1 B6 B2 -36.8(3) . . . . ? B5 C1 B6 B2 -139.6(3) . . . . ? B4 C1 B6 B2 -103.9(3) . . . . ? C11 C1 B6 B11 146.6(3) . . . . ? B3 C1 B6 B11 2.0(4) . . . . ? B5 C1 B6 B11 -100.9(3) . . . . ? B2 C1 B6 B11 38.8(3) . . . . ? B4 C1 B6 B11 -65.1(4) . . . . ? C11 C1 B6 B10 -151.1(3) . . . . ? B3 C1 B6 B10 64.3(4) . . . . ? B5 C1 B6 B10 -38.6(3) . . . . ? B2 C1 B6 B10 101.1(3) . . . . ? B4 C1 B6 B10 -2.8(4) . . . . ? B4 B5 B6 C1 -34.6(3) . . . . ? B9 B5 B6 C1 -98.3(3) . . . . ? B10 B5 B6 C1 -136.1(3) . . . . ? C1 B5 B6 B2 36.0(3) . . . . ? B4 B5 B6 B2 1.4(4) . . . . ? B9 B5 B6 B2 -62.4(4) . . . . ? B10 B5 B6 B2 -100.2(3) . . . . ? C1 B5 B6 B11 99.0(3) . . . . ? B4 B5 B6 B11 64.4(4) . . . . ? B9 B5 B6 B11 0.7(4) . . . . ? B10 B5 B6 B11 -37.1(3) . . . . ? C1 B5 B6 B10 136.1(3) . . . . ? B4 B5 B6 B10 101.5(3) . . . . ? B9 B5 B6 B10 37.8(3) . . . . ? C7 B2 B6 C1 96.4(3) . . . . ? B11 B2 B6 C1 135.9(3) . . . . ? B3 B2 B6 C1 33.9(3) . . . . ? C7 B2 B6 B5 60.5(4) . . . . ? C1 B2 B6 B5 -35.9(3) . . . . ? B11 B2 B6 B5 99.9(3) . . . . ? B3 B2 B6 B5 -2.1(4) . . . . ? C7 B2 B6 B11 -39.4(3) . . . . ? C1 B2 B6 B11 -135.9(3) . . . . ? B3 B2 B6 B11 -102.0(3) . . . . ? C7 B2 B6 B10 -2.5(4) . . . . ? C1 B2 B6 B10 -98.9(3) . . . . ? B11 B2 B6 B10 36.9(3) . . . . ? B3 B2 B6 B10 -65.1(4) . . . . ? C1 B2 C7 C71 -147.4(3) . . . . ? B11 B2 C7 C71 111.4(3) . . . . ? B6 B2 C7 C71 150.9(3) . . . . ? B3 B2 C7 C71 -108.9(3) . . . . ? C1 B2 C7 B8 -2.4(4) . . . . ? B11 B2 C7 B8 -103.5(3) . . . . ? B6 B2 C7 B8 -64.0(4) . . . . ? B3 B2 C7 B8 36.1(3) . . . . ? C1 B2 C7 B3 -38.6(3) . . . . ? B11 B2 C7 B3 -139.7(3) . . . . ? B6 B2 C7 B3 -100.2(3) . . . . ? C1 B2 C7 B12 65.0(4) . . . . ? B11 B2 C7 B12 -36.1(3) . . . . ? B6 B2 C7 B12 3.4(4) . . . . ? B3 B2 C7 B12 103.6(3) . . . . ? C1 B2 C7 B11 101.1(3) . . . . ? B6 B2 C7 B11 39.5(3) . . . . ? B3 B2 C7 B11 139.7(3) . . . . ? C1 B3 C7 C71 147.3(3) . . . . ? B4 B3 C7 C71 -149.6(3) . . . . ? B8 B3 C7 C71 -110.7(3) . . . . ? B2 B3 C7 C71 107.5(3) . . . . ? C1 B3 C7 B2 39.8(3) . . . . ? B4 B3 C7 B2 103.0(3) . . . . ? B8 B3 C7 B2 141.8(3) . . . . ? C1 B3 C7 B8 -102.0(3) . . . . ? B4 B3 C7 B8 -38.9(3) . . . . ? B2 B3 C7 B8 -141.8(3) . . . . ? C1 B3 C7 B12 -64.2(3) . . . . ? B4 B3 C7 B12 -1.0(4) . . . . ? B8 B3 C7 B12 37.9(3) . . . . ? B2 B3 C7 B12 -104.0(3) . . . . ? C1 B3 C7 B11 2.2(4) . . . . ? B4 B3 C7 B11 65.3(4) . . . . ? B8 B3 C7 B11 104.2(3) . . . . ? B2 B3 C7 B11 -37.6(3) . . . . ? C71 C7 B8 B3 107.7(3) . . . . ? B2 C7 B8 B3 -36.3(3) . . . . ? B12 C7 B8 B3 -139.6(3) . . . . ? B11 C7 B8 B3 -103.3(3) . . . . ? C71 C7 B8 B12 -112.7(4) . . . . ? B2 C7 B8 B12 103.4(3) . . . . ? B3 C7 B8 B12 139.6(3) . . . . ? B11 C7 B8 B12 36.3(3) . . . . ? C71 C7 B8 B4 146.2(3) . . . . ? B2 C7 B8 B4 2.2(4) . . . . ? B3 C7 B8 B4 38.5(3) . . . . ? B12 C7 B8 B4 -101.2(3) . . . . ? B11 C7 B8 B4 -64.8(4) . . . . ? C71 C7 B8 B9 -151.7(3) . . . . ? B2 C7 B8 B9 64.4(4) . . . . ? B3 C7 B8 B9 100.6(3) . . . . ? B12 C7 B8 B9 -39.0(3) . . . . ? B11 C7 B8 B9 -2.7(4) . . . . ? C1 B3 B8 C7 97.1(3) . . . . ? B4 B3 B8 C7 136.2(3) . . . . ? B2 B3 B8 C7 33.6(3) . . . . ? C1 B3 B8 B12 61.4(4) . . . . ? C7 B3 B8 B12 -35.7(3) . . . . ? B4 B3 B8 B12 100.5(3) . . . . ? B2 B3 B8 B12 -2.1(4) . . . . ? C1 B3 B8 B4 -39.2(3) . . . . ? C7 B3 B8 B4 -136.2(3) . . . . ? B2 B3 B8 B4 -102.6(3) . . . . ? C1 B3 B8 B9 -1.6(4) . . . . ? C7 B3 B8 B9 -98.7(3) . . . . ? B4 B3 B8 B9 37.5(3) . . . . ? B2 B3 B8 B9 -65.1(4) . . . . ? C1 B4 B8 C7 -1.0(4) . . . . ? B3 B4 B8 C7 -38.3(3) . . . . ? B9 B4 B8 C7 99.2(3) . . . . ? B5 B4 B8 C7 60.9(3) . . . . ? C1 B4 B8 B3 37.2(3) . . . . ? B9 B4 B8 B3 137.4(3) . . . . ? B5 B4 B8 B3 99.2(3) . . . . ? C1 B4 B8 B12 -63.2(3) . . . . ? B3 B4 B8 B12 -100.5(3) . . . . ? B9 B4 B8 B12 37.0(3) . . . . ? B5 B4 B8 B12 -1.3(4) . . . . ? C1 B4 B8 B9 -100.2(3) . . . . ? B3 B4 B8 B9 -137.4(3) . . . . ? B5 B4 B8 B9 -38.3(3) . . . . ? C1 B4 B9 B5 -38.6(3) . . . . ? B3 B4 B9 B5 -99.2(3) . . . . ? B8 B4 B9 B5 -137.1(3) . . . . ? C1 B4 B9 B12 61.4(4) . . . . ? B3 B4 B9 B12 0.7(4) . . . . ? B5 B4 B9 B12 100.0(3) . . . . ? B8 B4 B9 B12 -37.1(3) . . . . ? C1 B4 B9 B10 -2.2(4) . . . . ? B3 B4 B9 B10 -62.9(4) . . . . ? B5 B4 B9 B10 36.4(3) . . . . ? B8 B4 B9 B10 -100.7(3) . . . . ? C1 B4 B9 B8 98.5(3) . . . . ? B3 B4 B9 B8 37.9(3) . . . . ? B5 B4 B9 B8 137.1(3) . . . . ? C1 B5 B9 B4 39.0(3) . . . . ? B6 B5 B9 B4 101.4(3) . . . . ? B10 B5 B9 B4 139.5(3) . . . . ? C1 B5 B9 B12 -62.4(4) . . . . ? B6 B5 B9 B12 0.0(4) . . . . ? B4 B5 B9 B12 -101.4(3) . . . . ? B10 B5 B9 B12 38.1(3) . . . . ? C1 B5 B9 B10 -100.5(3) . . . . ? B6 B5 B9 B10 -38.1(3) . . . . ? B4 B5 B9 B10 -139.5(3) . . . . ? C1 B5 B9 B8 0.7(4) . . . . ? B6 B5 B9 B8 63.1(4) . . . . ? B4 B5 B9 B8 -38.3(3) . . . . ? B10 B5 B9 B8 101.2(3) . . . . ? C7 B8 B9 B4 -99.7(3) . . . . ? B3 B8 B9 B4 -37.7(3) . . . . ? B12 B8 B9 B4 -138.5(3) . . . . ? C7 B8 B9 B5 -61.5(4) . . . . ? B3 B8 B9 B5 0.6(4) . . . . ? B12 B8 B9 B5 -100.3(3) . . . . ? B4 B8 B9 B5 38.2(3) . . . . ? C7 B8 B9 B12 38.7(3) . . . . ? B3 B8 B9 B12 100.8(3) . . . . ? B4 B8 B9 B12 138.5(3) . . . . ? C7 B8 B9 B10 1.8(4) . . . . ? B3 B8 B9 B10 63.9(4) . . . . ? B12 B8 B9 B10 -37.0(3) . . . . ? B4 B8 B9 B10 101.5(3) . . . . ? C1 B5 B10 B11 -1.3(4) . . . . ? B6 B5 B10 B11 37.2(3) . . . . ? B4 B5 B10 B11 -64.5(4) . . . . ? B9 B5 B10 B11 -100.9(3) . . . . ? C1 B5 B10 B12 61.5(4) . . . . ? B6 B5 B10 B12 100.1(3) . . . . ? B4 B5 B10 B12 -1.6(4) . . . . ? B9 B5 B10 B12 -38.0(3) . . . . ? C1 B5 B10 B9 99.6(3) . . . . ? B6 B5 B10 B9 138.1(3) . . . . ? B4 B5 B10 B9 36.4(3) . . . . ? C1 B5 B10 B6 -38.5(3) . . . . ? B4 B5 B10 B6 -101.7(3) . . . . ? B9 B5 B10 B6 -138.1(3) . . . . ? B4 B9 B10 B5 -36.4(3) . . . . ? B12 B9 B10 B5 -137.1(3) . . . . ? B8 B9 B10 B5 -100.2(3) . . . . ? B4 B9 B10 B11 63.5(4) . . . . ? B5 B9 B10 B11 99.9(3) . . . . ? B12 B9 B10 B11 -37.2(3) . . . . ? B8 B9 B10 B11 -0.3(4) . . . . ? B4 B9 B10 B12 100.7(3) . . . . ? B5 B9 B10 B12 137.1(3) . . . . ? B8 B9 B10 B12 36.9(3) . . . . ? B4 B9 B10 B6 0.6(4) . . . . ? B5 B9 B10 B6 37.0(3) . . . . ? B12 B9 B10 B6 -100.1(3) . . . . ? B8 B9 B10 B6 -63.2(4) . . . . ? C1 B6 B10 B5 38.5(3) . . . . ? B2 B6 B10 B5 101.0(3) . . . . ? B11 B6 B10 B5 138.0(3) . . . . ? C1 B6 B10 B11 -99.6(3) . . . . ? B5 B6 B10 B11 -138.0(3) . . . . ? B2 B6 B10 B11 -37.0(3) . . . . ? C1 B6 B10 B12 -61.8(4) . . . . ? B5 B6 B10 B12 -100.3(3) . . . . ? B2 B6 B10 B12 0.8(4) . . . . ? B11 B6 B10 B12 37.8(3) . . . . ? C1 B6 B10 B9 1.3(4) . . . . ? B5 B6 B10 B9 -37.2(3) . . . . ? B2 B6 B10 B9 63.8(4) . . . . ? B11 B6 B10 B9 100.8(3) . . . . ? C71 C7 B11 B2 -106.4(4) . . . . ? B8 C7 B11 B2 104.8(3) . . . . ? B3 C7 B11 B2 37.9(3) . . . . ? B12 C7 B11 B2 141.4(3) . . . . ? C71 C7 B11 B12 112.2(4) . . . . ? B2 C7 B11 B12 -141.4(3) . . . . ? B8 C7 B11 B12 -36.6(3) . . . . ? B3 C7 B11 B12 -103.5(3) . . . . ? C71 C7 B11 B10 151.4(3) . . . . ? B2 C7 B11 B10 -102.3(3) . . . . ? B8 C7 B11 B10 2.5(4) . . . . ? B3 C7 B11 B10 -64.4(4) . . . . ? B12 C7 B11 B10 39.1(3) . . . . ? C71 C7 B11 B6 -145.2(3) . . . . ? B2 C7 B11 B6 -38.9(3) . . . . ? B8 C7 B11 B6 65.9(4) . . . . ? B3 C7 B11 B6 -1.0(4) . . . . ? B12 C7 B11 B6 102.5(3) . . . . ? C1 B2 B11 C7 -97.0(3) . . . . ? B6 B2 B11 C7 -135.6(3) . . . . ? B3 B2 B11 C7 -36.0(3) . . . . ? C7 B2 B11 B12 34.1(3) . . . . ? C1 B2 B11 B12 -62.9(4) . . . . ? B6 B2 B11 B12 -101.4(3) . . . . ? B3 B2 B11 B12 -1.9(4) . . . . ? C7 B2 B11 B10 97.9(3) . . . . ? C1 B2 B11 B10 0.8(4) . . . . ? B6 B2 B11 B10 -37.7(3) . . . . ? B3 B2 B11 B10 61.8(4) . . . . ? C7 B2 B11 B6 135.6(3) . . . . ? C1 B2 B11 B6 38.6(3) . . . . ? B3 B2 B11 B6 99.5(3) . . . . ? B5 B10 B11 C7 61.7(4) . . . . ? B12 B10 B11 C7 -38.6(3) . . . . ? B9 B10 B11 C7 -1.3(4) . . . . ? B6 B10 B11 C7 98.8(3) . . . . ? B5 B10 B11 B2 0.3(4) . . . . ? B12 B10 B11 B2 -100.0(3) . . . . ? B9 B10 B11 B2 -62.7(4) . . . . ? B6 B10 B11 B2 37.3(3) . . . . ? B5 B10 B11 B12 100.3(3) . . . . ? B9 B10 B11 B12 37.3(3) . . . . ? B6 B10 B11 B12 137.3(3) . . . . ? B5 B10 B11 B6 -37.0(3) . . . . ? B12 B10 B11 B6 -137.3(3) . . . . ? B9 B10 B11 B6 -100.1(3) . . . . ? C1 B6 B11 C7 -0.5(4) . . . . ? B5 B6 B11 C7 -63.0(4) . . . . ? B2 B6 B11 C7 38.2(3) . . . . ? B10 B6 B11 C7 -100.2(3) . . . . ? C1 B6 B11 B2 -38.7(3) . . . . ? B5 B6 B11 B2 -101.2(3) . . . . ? B10 B6 B11 B2 -138.4(3) . . . . ? C1 B6 B11 B12 61.4(4) . . . . ? B5 B6 B11 B12 -1.1(4) . . . . ? B2 B6 B11 B12 100.0(3) . . . . ? B10 B6 B11 B12 -38.3(3) . . . . ? C1 B6 B11 B10 99.7(3) . . . . ? B5 B6 B11 B10 37.2(3) . . . . ? B2 B6 B11 B10 138.4(3) . . . . ? C71 C7 B12 B11 -109.5(4) . . . . ? B2 C7 B12 B11 36.2(3) . . . . ? B8 C7 B12 B11 141.2(3) . . . . ? B3 C7 B12 B11 103.4(3) . . . . ? C71 C7 B12 B9 148.6(3) . . . . ? B2 C7 B12 B9 -65.8(4) . . . . ? B8 C7 B12 B9 39.2(3) . . . . ? B3 C7 B12 B9 1.5(4) . . . . ? B11 C7 B12 B9 -101.9(3) . . . . ? C71 C7 B12 B8 109.3(4) . . . . ? B2 C7 B12 B8 -105.0(3) . . . . ? B3 C7 B12 B8 -37.8(3) . . . . ? B11 C7 B12 B8 -141.2(3) . . . . ? C71 C7 B12 B10 -148.6(3) . . . . ? B2 C7 B12 B10 -2.9(4) . . . . ? B8 C7 B12 B10 102.1(3) . . . . ? B3 C7 B12 B10 64.3(4) . . . . ? B11 C7 B12 B10 -39.1(3) . . . . ? B2 B11 B12 C7 -33.9(3) . . . . ? B10 B11 B12 C7 -135.7(3) . . . . ? B6 B11 B12 C7 -97.2(3) . . . . ? C7 B11 B12 B9 98.3(3) . . . . ? B2 B11 B12 B9 64.4(4) . . . . ? B10 B11 B12 B9 -37.4(3) . . . . ? B6 B11 B12 B9 1.1(4) . . . . ? C7 B11 B12 B8 34.4(3) . . . . ? B2 B11 B12 B8 0.6(4) . . . . ? B10 B11 B12 B8 -101.2(3) . . . . ? B6 B11 B12 B8 -62.7(4) . . . . ? C7 B11 B12 B10 135.7(3) . . . . ? B2 B11 B12 B10 101.8(3) . . . . ? B6 B11 B12 B10 38.5(3) . . . . ? B4 B9 B12 C7 -1.3(4) . . . . ? B5 B9 B12 C7 62.1(4) . . . . ? B10 B9 B12 C7 100.1(3) . . . . ? B8 B9 B12 C7 -38.6(3) . . . . ? B4 B9 B12 B11 -64.1(4) . . . . ? B5 B9 B12 B11 -0.7(4) . . . . ? B10 B9 B12 B11 37.4(3) . . . . ? B8 B9 B12 B11 -101.3(3) . . . . ? B4 B9 B12 B8 37.3(3) . . . . ? B5 B9 B12 B8 100.6(3) . . . . ? B10 B9 B12 B8 138.7(3) . . . . ? B4 B9 B12 B10 -101.4(3) . . . . ? B5 B9 B12 B10 -38.1(3) . . . . ? B8 B9 B12 B10 -138.7(3) . . . . ? B3 B8 B12 C7 35.7(3) . . . . ? B4 B8 B12 C7 98.7(3) . . . . ? B9 B8 B12 C7 135.5(3) . . . . ? C7 B8 B12 B11 -34.8(3) . . . . ? B3 B8 B12 B11 0.9(4) . . . . ? B4 B8 B12 B11 63.9(4) . . . . ? B9 B8 B12 B11 100.7(3) . . . . ? C7 B8 B12 B9 -135.5(3) . . . . ? B3 B8 B12 B9 -99.8(3) . . . . ? B4 B8 B12 B9 -36.8(3) . . . . ? C7 B8 B12 B10 -98.4(3) . . . . ? B3 B8 B12 B10 -62.7(4) . . . . ? B4 B8 B12 B10 0.3(4) . . . . ? B9 B8 B12 B10 37.1(3) . . . . ? B5 B10 B12 C7 -61.2(4) . . . . ? B11 B10 B12 C7 39.0(3) . . . . ? B9 B10 B12 C7 -99.2(3) . . . . ? B6 B10 B12 C7 1.2(4) . . . . ? B5 B10 B12 B11 -100.2(3) . . . . ? B9 B10 B12 B11 -138.2(3) . . . . ? B6 B10 B12 B11 -37.7(3) . . . . ? B5 B10 B12 B9 38.0(3) . . . . ? B11 B10 B12 B9 138.2(3) . . . . ? B6 B10 B12 B9 100.5(3) . . . . ? B5 B10 B12 B8 0.8(4) . . . . ? B11 B10 B12 B8 101.0(3) . . . . ? B9 B10 B12 B8 -37.2(3) . . . . ? B6 B10 B12 B8 63.3(4) . . . . ? B3 C1 C11 C111 74.1(4) . . . . ? B6 C1 C11 C111 -68.6(4) . . . . ? B5 C1 C11 C111 -141.5(3) . . . . ? B2 C1 C11 C111 2.7(4) . . . . ? B4 C1 C11 C111 145.8(3) . . . . ? B3 C1 C11 C12 -48.1(4) . . . . ? B6 C1 C11 C12 169.3(3) . . . . ? B5 C1 C11 C12 96.3(4) . . . . ? B2 C1 C11 C12 -119.5(3) . . . . ? B4 C1 C11 C12 23.6(4) . . . . ? B3 C1 C11 C16 -165.1(3) . . . . ? B6 C1 C11 C16 52.2(4) . . . . ? B5 C1 C11 C16 -20.7(4) . . . . ? B2 C1 C11 C16 123.5(3) . . . . ? B4 C1 C11 C16 -93.4(4) . . . . ? C111 C11 C12 C13 62.7(4) . . . . ? C16 C11 C12 C13 -56.9(4) . . . . ? C1 C11 C12 C13 -176.4(3) . . . . ? C11 C12 C13 C14 56.7(5) . . . . ? C12 C13 C14 C15 -54.2(5) . . . . ? C13 C14 C15 C16 55.8(4) . . . . ? C14 C15 C16 C11 -59.8(4) . . . . ? C111 C11 C16 C15 -62.0(4) . . . . ? C12 C11 C16 C15 58.2(4) . . . . ? C1 C11 C16 C15 177.9(3) . . . . ? C12 C11 C111 C112 28.4(5) . . . . ? C16 C11 C111 C112 145.6(4) . . . . ? C1 C11 C111 C112 -93.5(4) . . . . ? C12 C11 C111 C115 -153.8(4) . . . . ? C16 C11 C111 C115 -36.6(5) . . . . ? C1 C11 C111 C115 84.3(4) . . . . ? C115 C111 C112 C113 -0.2(5) . . . . ? C11 C111 C112 C113 178.0(4) . . . . ? C111 C112 C113 C114 0.1(5) . . . . ? C112 C113 C114 C115 -0.1(5) . . . . ? C113 C114 C115 C111 0.0(5) . . . . ? C112 C111 C115 C114 0.1(5) . . . . ? C11 C111 C115 C114 -178.0(4) . . . . ? B2 C7 C71 C711 69.6(4) . . . . ? B8 C7 C71 C711 -72.8(4) . . . . ? B3 C7 C71 C711 -1.3(4) . . . . ? B12 C7 C71 C711 -146.4(3) . . . . ? B11 C7 C71 C711 140.7(3) . . . . ? B2 C7 C71 C76 -169.2(3) . . . . ? B8 C7 C71 C76 48.3(4) . . . . ? B3 C7 C71 C76 119.9(3) . . . . ? B12 C7 C71 C76 -25.3(5) . . . . ? B11 C7 C71 C76 -98.2(4) . . . . ? B2 C7 C71 C72 -52.4(4) . . . . ? B8 C7 C71 C72 165.1(3) . . . . ? B3 C7 C71 C72 -123.3(3) . . . . ? B12 C7 C71 C72 91.5(4) . . . . ? B11 C7 C71 C72 18.6(4) . . . . ? C711 C71 C72 C73 63.5(4) . . . . ? C76 C71 C72 C73 -56.9(4) . . . . ? C7 C71 C72 C73 -176.4(3) . . . . ? C71 C72 C73 C74 58.0(5) . . . . ? C72 C73 C74 C75 -55.8(5) . . . . ? C73 C74 C75 C76 56.8(5) . . . . ? C74 C75 C76 C71 -60.3(5) . . . . ? C711 C71 C76 C75 -62.9(4) . . . . ? C72 C71 C76 C75 58.0(4) . . . . ? C7 C71 C76 C75 177.5(3) . . . . ? C76 C71 C711 C715 147.0(4) . . . . ? C72 C71 C711 C715 29.4(5) . . . . ? C7 C71 C711 C715 -92.0(4) . . . . ? C76 C71 C711 C712 -36.0(5) . . . . ? C72 C71 C711 C712 -153.7(4) . . . . ? C7 C71 C711 C712 85.0(4) . . . . ? C715 C711 C712 C713 2.2(5) . . . . ? C71 C711 C712 C713 -175.3(4) . . . . ? C711 C712 C713 C714 -1.8(5) . . . . ? C712 C713 C714 C715 0.8(5) . . . . ? C712 C711 C715 C714 -1.7(5) . . . . ? C71 C711 C715 C714 175.8(4) . . . . ? C713 C714 C715 C711 0.5(5) . . . . ? _diffrn_measured_fraction_theta_max 0.969 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.975 _refine_diff_density_max 0.500 _refine_diff_density_min -0.234 _refine_diff_density_rms 0.059 # Attachment 'x81966_0m.cif' data_x81966_0m _database_code_depnum_ccdc_archive 'CCDC 688281' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H40 B10 Fe2' _chemical_formula_weight 596.40 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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 10.187(2) _cell_length_b 12.513(3) _cell_length_c 13.387(2) _cell_angle_alpha 96.618(8) _cell_angle_beta 112.070(7) _cell_angle_gamma 112.308(8) _cell_volume 1395.2(5) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6033 _cell_measurement_theta_min 2.277 _cell_measurement_theta_max 27.4935 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.420 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 620 _exptl_absorpt_coefficient_mu 1.060 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6087 _exptl_absorpt_correction_T_max 0.9200 _exptl_absorpt_process_details 'SADABS (Bruker, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25611 _diffrn_reflns_av_R_equivalents 0.0533 _diffrn_reflns_av_sigmaI/netI 0.0621 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 28.03 _reflns_number_total 6521 _reflns_number_gt 4549 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker APEX2' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker APEX2' _computing_publication_material 'Bruker APEX2' _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^)+(0.0401P)^2^+1.2188P] 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 6521 _refine_ls_number_parameters 365 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0761 _refine_ls_R_factor_gt 0.0411 _refine_ls_wR_factor_ref 0.1033 _refine_ls_wR_factor_gt 0.0893 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.95338(5) 0.71782(3) 1.01507(3) 0.01753(11) Uani 1 1 d . . . Fe2 Fe 0.68996(5) 0.81311(3) 0.45592(3) 0.01873(11) Uani 1 1 d . . . C1 C 0.4928(3) 0.7501(2) 0.8517(2) 0.0155(5) Uani 1 1 d . . . C2 C 0.6389(3) 0.7632(2) 0.9620(2) 0.0176(6) Uani 1 1 d . . . C3 C 0.5791(4) 0.6818(3) 1.0287(2) 0.0272(7) Uani 1 1 d . . . H3A H 0.5239 0.5968 0.9829 0.041 Uiso 1 1 calc R . . H3B H 0.5051 0.7019 1.0471 0.041 Uiso 1 1 calc R . . H3C H 0.6699 0.6947 1.0986 0.041 Uiso 1 1 calc R . . C4 C 0.7342(3) 0.8944(3) 1.0397(2) 0.0262(7) Uani 1 1 d . . . H4A H 0.8270 0.9023 1.1054 0.039 Uiso 1 1 calc R . . H4B H 0.6663 0.9156 1.0651 0.039 Uiso 1 1 calc R . . H4C H 0.7702 0.9490 0.9982 0.039 Uiso 1 1 calc R . . C5 C 0.7450(3) 0.7272(2) 0.9257(2) 0.0161(5) Uani 1 1 d . . . C6 C 0.8711(3) 0.8059(3) 0.9057(2) 0.0197(6) Uani 1 1 d . . . H6 H 0.9133 0.8957 0.9221 0.024 Uiso 1 1 calc R . . C7 C 0.3657(3) 0.7188(2) 0.6261(2) 0.0160(5) Uani 1 1 d . . . C8 C 0.9277(3) 0.7346(3) 0.8598(2) 0.0241(7) Uani 1 1 d . . . H8 H 1.0155 0.7655 0.8377 0.029 Uiso 1 1 calc R . . C9 C 0.8385(3) 0.6130(3) 0.8515(2) 0.0249(7) Uani 1 1 d . . . H9 H 0.8521 0.5427 0.8222 0.030 Uiso 1 1 calc R . . C10 C 0.7267(3) 0.6073(2) 0.8925(2) 0.0194(6) Uani 1 1 d . . . H10 H 0.6484 0.5325 0.8971 0.023 Uiso 1 1 calc R . . C11 C 1.0046(3) 0.6359(3) 1.1379(2) 0.0247(6) Uani 1 1 d . . . H11 H 0.9338 0.5531 1.1354 0.030 Uiso 1 1 calc R . . C12 C 1.0069(4) 0.7457(3) 1.1828(2) 0.0253(7) Uani 1 1 d . . . H12 H 0.9385 0.7542 1.2174 0.030 Uiso 1 1 calc R . . C13 C 1.1247(4) 0.8418(3) 1.1688(2) 0.0273(7) Uani 1 1 d . . . H13 H 1.1526 0.9295 1.1917 0.033 Uiso 1 1 calc R . . C14 C 1.1940(3) 0.7913(3) 1.1160(2) 0.0254(7) Uani 1 1 d . . . H14 H 1.2795 0.8372 1.0955 0.030 Uiso 1 1 calc R . . C15 C 1.1201(3) 0.6641(3) 1.0967(2) 0.0231(6) Uani 1 1 d . . . H15 H 1.1447 0.6047 1.0605 0.028 Uiso 1 1 calc R . . C16 C 0.3905(3) 0.7030(2) 0.5158(2) 0.0177(6) Uani 1 1 d . . . C17 C 0.2825(3) 0.7380(3) 0.4259(2) 0.0250(6) Uani 1 1 d . . . H17A H 0.2999 0.8193 0.4586 0.038 Uiso 1 1 calc R . . H17B H 0.1708 0.6798 0.3995 0.038 Uiso 1 1 calc R . . H17C H 0.3077 0.7373 0.3621 0.038 Uiso 1 1 calc R . . C18 C 0.3469(3) 0.5704(2) 0.4656(2) 0.0219(6) Uani 1 1 d . . . H18A H 0.3731 0.5636 0.4026 0.033 Uiso 1 1 calc R . . H18B H 0.2324 0.5197 0.4382 0.033 Uiso 1 1 calc R . . H18C H 0.4072 0.5434 0.5240 0.033 Uiso 1 1 calc R . . C19 C 0.5646(3) 0.7838(2) 0.5494(2) 0.0162(5) Uani 1 1 d . . . C20 C 0.6341(3) 0.9082(2) 0.5544(2) 0.0193(6) Uani 1 1 d . . . H20 H 0.5744 0.9556 0.5291 0.023 Uiso 1 1 calc R . . C21 C 0.8016(3) 0.9535(3) 0.6002(2) 0.0236(6) Uani 1 1 d . . . H21 H 0.8804 1.0381 0.6137 0.028 Uiso 1 1 calc R . . C22 C 0.8378(3) 0.8576(3) 0.6235(2) 0.0232(6) Uani 1 1 d . . . H22 H 0.9467 0.8627 0.6565 0.028 Uiso 1 1 calc R . . C23 C 0.6925(3) 0.7533(2) 0.5922(2) 0.0182(6) Uani 1 1 d . . . H23 H 0.6815 0.6718 0.5985 0.022 Uiso 1 1 calc R . . C24 C 0.6728(4) 0.6816(3) 0.3378(2) 0.0296(7) Uani 1 1 d . . . H16 H 0.6645 0.6008 0.3445 0.036 Uiso 1 1 calc R . . C25 C 0.5425(4) 0.7084(3) 0.2898(2) 0.0279(7) Uani 1 1 d . . . H17 H 0.4268 0.6498 0.2571 0.033 Uiso 1 1 calc R . . C26 C 0.6065(4) 0.8330(3) 0.2978(2) 0.0272(7) Uani 1 1 d . . . H18 H 0.5435 0.8778 0.2714 0.033 Uiso 1 1 calc R . . C27 C 0.7755(4) 0.8837(3) 0.3500(2) 0.0269(7) Uani 1 1 d . . . H19 H 0.8521 0.9700 0.3662 0.032 Uiso 1 1 calc R . . C28 C 0.8162(4) 0.7898(3) 0.3750(3) 0.0292(7) Uani 1 1 d . . . H28 H 0.9267 0.7984 0.4121 0.035 Uiso 1 1 calc R . . B2 B 0.4412(3) 0.6555(3) 0.7245(2) 0.0145(6) Uani 1 1 d . . . H2 H 0.5050 0.6026 0.7142 0.017 Uiso 1 1 calc R . . B3 B 0.5316(4) 0.8153(3) 0.7541(2) 0.0159(6) Uani 1 1 d . . . H3 H 0.6551 0.8685 0.7648 0.019 Uiso 1 1 calc R . . B4 B 0.4591(4) 0.8748(3) 0.8339(3) 0.0191(7) Uani 1 1 d . . . H4 H 0.5336 0.9673 0.8970 0.023 Uiso 1 1 calc R . . B5 B 0.3285(4) 0.7522(3) 0.8594(3) 0.0224(7) Uani 1 1 d . . . H5 H 0.3177 0.7635 0.9397 0.027 Uiso 1 1 calc R . . B6 B 0.3165(4) 0.6154(3) 0.7907(3) 0.0190(7) Uani 1 1 d . . . H6A H 0.2979 0.5364 0.8253 0.023 Uiso 1 1 calc R . . B8 B 0.3771(4) 0.8536(3) 0.6863(3) 0.0205(7) Uani 1 1 d . . . H8A H 0.3968 0.9309 0.6496 0.025 Uiso 1 1 calc R . . B9 B 0.2523(4) 0.8166(3) 0.7537(3) 0.0240(7) Uani 1 1 d . . . H9A H 0.1895 0.8706 0.7635 0.029 Uiso 1 1 calc R . . B10 B 0.1617(4) 0.6559(3) 0.7268(3) 0.0238(7) Uani 1 1 d . . . H10A H 0.0395 0.6038 0.7189 0.029 Uiso 1 1 calc R . . B11 B 0.2329(4) 0.5966(3) 0.6443(3) 0.0194(7) Uani 1 1 d . . . H11A H 0.1571 0.5046 0.5804 0.023 Uiso 1 1 calc R . . B12 B 0.1934(4) 0.7194(3) 0.6207(3) 0.0227(7) Uani 1 1 d . . . H12A H 0.0918 0.7089 0.5415 0.027 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 Fe1 0.0174(2) 0.0207(2) 0.01217(19) 0.00322(16) 0.00488(16) 0.00895(17) Fe2 0.0231(2) 0.0183(2) 0.0161(2) 0.00424(16) 0.00980(18) 0.01014(18) C1 0.0148(13) 0.0164(13) 0.0155(13) 0.0016(10) 0.0088(11) 0.0064(11) C2 0.0152(13) 0.0213(14) 0.0132(13) 0.0021(11) 0.0064(11) 0.0065(11) C3 0.0250(16) 0.0411(18) 0.0202(15) 0.0132(13) 0.0137(13) 0.0152(14) C4 0.0233(15) 0.0286(16) 0.0192(14) -0.0049(12) 0.0060(12) 0.0118(13) C5 0.0150(13) 0.0207(13) 0.0103(12) 0.0028(10) 0.0039(11) 0.0084(11) C6 0.0204(14) 0.0264(15) 0.0170(13) 0.0107(12) 0.0099(12) 0.0127(12) C7 0.0156(13) 0.0142(13) 0.0178(13) 0.0038(10) 0.0064(11) 0.0080(11) C8 0.0222(15) 0.0443(19) 0.0157(14) 0.0129(13) 0.0099(12) 0.0223(14) C9 0.0283(16) 0.0354(17) 0.0124(13) 0.0022(12) 0.0038(12) 0.0229(14) C10 0.0184(14) 0.0195(14) 0.0130(13) -0.0001(11) 0.0019(11) 0.0082(12) C11 0.0226(15) 0.0295(16) 0.0162(14) 0.0115(12) 0.0030(12) 0.0110(13) C12 0.0245(16) 0.0393(18) 0.0103(13) 0.0061(12) 0.0039(12) 0.0172(14) C13 0.0297(17) 0.0241(15) 0.0134(14) -0.0012(12) 0.0007(13) 0.0093(13) C14 0.0153(14) 0.0340(17) 0.0162(14) 0.0063(12) 0.0033(12) 0.0054(13) C15 0.0206(15) 0.0289(16) 0.0154(14) 0.0034(12) 0.0026(12) 0.0136(13) C16 0.0180(14) 0.0179(13) 0.0132(13) 0.0017(10) 0.0039(11) 0.0084(11) C17 0.0192(15) 0.0309(16) 0.0200(15) 0.0086(12) 0.0054(12) 0.0099(13) C18 0.0241(15) 0.0184(14) 0.0159(14) -0.0001(11) 0.0070(12) 0.0063(12) C19 0.0203(14) 0.0169(13) 0.0110(12) 0.0039(10) 0.0062(11) 0.0092(11) C20 0.0226(15) 0.0175(13) 0.0187(14) 0.0024(11) 0.0103(12) 0.0099(12) C21 0.0217(15) 0.0212(15) 0.0189(15) -0.0010(11) 0.0089(12) 0.0035(12) C22 0.0176(14) 0.0324(16) 0.0160(14) 0.0050(12) 0.0073(12) 0.0090(13) C23 0.0222(15) 0.0222(14) 0.0158(13) 0.0068(11) 0.0108(12) 0.0131(12) C24 0.055(2) 0.0234(15) 0.0235(16) 0.0085(13) 0.0258(16) 0.0220(15) C25 0.0347(18) 0.0283(16) 0.0147(14) 0.0008(12) 0.0119(13) 0.0096(14) C26 0.0398(19) 0.0316(17) 0.0156(14) 0.0097(12) 0.0127(14) 0.0206(15) C27 0.0370(18) 0.0252(16) 0.0202(15) 0.0076(12) 0.0172(14) 0.0114(14) C28 0.0349(18) 0.0399(18) 0.0272(16) 0.0124(14) 0.0225(15) 0.0222(15) B2 0.0119(14) 0.0163(14) 0.0126(14) 0.0012(11) 0.0052(12) 0.0052(12) B3 0.0158(15) 0.0142(14) 0.0142(14) 0.0003(12) 0.0047(12) 0.0070(12) B4 0.0217(17) 0.0175(15) 0.0204(16) 0.0025(12) 0.0110(14) 0.0106(13) B5 0.0179(16) 0.0244(17) 0.0261(17) 0.0025(14) 0.0126(14) 0.0098(14) B6 0.0169(16) 0.0179(15) 0.0211(16) 0.0041(12) 0.0110(13) 0.0051(13) B8 0.0194(16) 0.0183(15) 0.0224(16) 0.0019(13) 0.0077(14) 0.0104(13) B9 0.0210(17) 0.0288(18) 0.0264(18) 0.0049(14) 0.0119(15) 0.0152(15) B10 0.0139(16) 0.0243(17) 0.0312(19) 0.0038(14) 0.0107(14) 0.0077(14) B11 0.0136(15) 0.0187(15) 0.0209(16) 0.0033(13) 0.0062(13) 0.0048(13) B12 0.0130(15) 0.0265(17) 0.0268(18) 0.0059(14) 0.0065(14) 0.0104(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C9 2.033(3) . ? Fe1 C10 2.035(3) . ? Fe1 C8 2.041(3) . ? Fe1 C15 2.043(3) . ? Fe1 C11 2.044(3) . ? Fe1 C14 2.048(3) . ? Fe1 C13 2.049(3) . ? Fe1 C6 2.052(3) . ? Fe1 C12 2.053(3) . ? Fe1 C5 2.064(3) . ? Fe2 C22 2.036(3) . ? Fe2 C21 2.039(3) . ? Fe2 C28 2.042(3) . ? Fe2 C23 2.045(3) . ? Fe2 C27 2.045(3) . ? Fe2 C20 2.048(3) . ? Fe2 C26 2.048(3) . ? Fe2 C24 2.053(3) . ? Fe2 C25 2.059(3) . ? Fe2 C19 2.070(3) . ? C1 C2 1.590(4) . ? C1 B3 1.709(4) . ? C1 B2 1.722(4) . ? C1 B5 1.725(4) . ? C1 B6 1.736(4) . ? C1 B4 1.744(4) . ? C2 C5 1.524(4) . ? C2 C3 1.535(4) . ? C2 C4 1.535(4) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C6 1.432(4) . ? C5 C10 1.433(4) . ? C6 C8 1.427(4) . ? C6 H6 1.0000 . ? C7 C16 1.591(4) . ? C7 B2 1.702(4) . ? C7 B8 1.726(4) . ? C7 B11 1.730(4) . ? C7 B12 1.733(4) . ? C7 B3 1.746(4) . ? C8 C9 1.411(4) . ? C8 H8 1.0000 . ? C9 C10 1.422(4) . ? C9 H9 1.0000 . ? C10 H10 1.0000 . ? C11 C12 1.423(4) . ? C11 C15 1.425(4) . ? C11 H11 1.0000 . ? C12 C13 1.430(4) . ? C12 H12 1.0000 . ? C13 C14 1.417(4) . ? C13 H13 1.0000 . ? C14 C15 1.420(4) . ? C14 H14 1.0000 . ? C15 H15 1.0000 . ? C16 C19 1.518(4) . ? C16 C17 1.530(4) . ? C16 C18 1.536(4) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.426(4) . ? C19 C23 1.428(4) . ? C20 C21 1.418(4) . ? C20 H20 1.0000 . ? C21 C22 1.417(4) . ? C21 H21 1.0000 . ? C22 C23 1.418(4) . ? C22 H22 1.0000 . ? C23 H23 1.0000 . ? C24 C28 1.418(4) . ? C24 C25 1.425(4) . ? C24 H16 1.0000 . ? C25 C26 1.416(4) . ? C25 H17 1.0000 . ? C26 C27 1.421(4) . ? C26 H18 1.0000 . ? C27 C28 1.422(4) . ? C27 H19 1.0000 . ? C28 H28 1.0000 . ? B2 B6 1.765(4) . ? B2 B11 1.765(4) . ? B2 B3 1.775(4) . ? B2 H2 1.1200 . ? B3 B4 1.751(4) . ? B3 B8 1.768(4) . ? B3 H3 1.1200 . ? B4 B9 1.754(5) . ? B4 B8 1.772(4) . ? B4 B5 1.775(5) . ? B4 H4 1.1200 . ? B5 B9 1.779(5) . ? B5 B10 1.782(5) . ? B5 B6 1.785(4) . ? B5 H5 1.1200 . ? B6 B11 1.764(4) . ? B6 B10 1.780(5) . ? B6 H6A 1.1200 . ? B8 B12 1.770(5) . ? B8 B9 1.777(5) . ? B8 H8A 1.1200 . ? B9 B12 1.776(5) . ? B9 B10 1.789(5) . ? B9 H9A 1.1200 . ? B10 B11 1.766(4) . ? B10 B12 1.778(5) . ? B10 H10A 1.1200 . ? B11 B12 1.763(5) . ? B11 H11A 1.1200 . ? B12 H12A 1.1200 . ? 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 C9 Fe1 C10 40.92(11) . . ? C9 Fe1 C8 40.51(12) . . ? C10 Fe1 C8 68.63(12) . . ? C9 Fe1 C15 105.06(11) . . ? C10 Fe1 C15 125.96(12) . . ? C8 Fe1 C15 115.77(11) . . ? C9 Fe1 C11 117.52(12) . . ? C10 Fe1 C11 108.11(12) . . ? C8 Fe1 C11 150.44(12) . . ? C15 Fe1 C11 40.81(11) . . ? C9 Fe1 C14 124.49(12) . . ? C10 Fe1 C14 162.91(11) . . ? C8 Fe1 C14 105.61(12) . . ? C15 Fe1 C14 40.63(12) . . ? C11 Fe1 C14 68.48(12) . . ? C9 Fe1 C13 162.97(13) . . ? C10 Fe1 C13 155.46(12) . . ? C8 Fe1 C13 126.81(13) . . ? C15 Fe1 C13 68.26(12) . . ? C11 Fe1 C13 68.38(12) . . ? C14 Fe1 C13 40.47(12) . . ? C9 Fe1 C6 68.39(11) . . ? C10 Fe1 C6 68.55(11) . . ? C8 Fe1 C6 40.81(11) . . ? C15 Fe1 C6 150.89(12) . . ? C11 Fe1 C6 167.58(11) . . ? C14 Fe1 C6 118.33(12) . . ? C13 Fe1 C6 109.36(12) . . ? C9 Fe1 C12 153.13(13) . . ? C10 Fe1 C12 120.58(12) . . ? C8 Fe1 C12 166.15(13) . . ? C15 Fe1 C12 68.56(11) . . ? C11 Fe1 C12 40.66(12) . . ? C14 Fe1 C12 68.52(12) . . ? C13 Fe1 C12 40.81(12) . . ? C6 Fe1 C12 129.77(12) . . ? C9 Fe1 C5 68.75(11) . . ? C10 Fe1 C5 40.90(10) . . ? C8 Fe1 C5 68.75(11) . . ? C15 Fe1 C5 165.37(12) . . ? C11 Fe1 C5 129.09(11) . . ? C14 Fe1 C5 153.75(12) . . ? C13 Fe1 C5 121.35(11) . . ? C6 Fe1 C5 40.72(10) . . ? C12 Fe1 C5 110.60(11) . . ? C22 Fe2 C21 40.70(12) . . ? C22 Fe2 C28 105.11(12) . . ? C21 Fe2 C28 119.61(13) . . ? C22 Fe2 C23 40.66(11) . . ? C21 Fe2 C23 68.30(11) . . ? C28 Fe2 C23 122.72(12) . . ? C22 Fe2 C27 120.82(12) . . ? C21 Fe2 C27 105.20(12) . . ? C28 Fe2 C27 40.71(12) . . ? C23 Fe2 C27 157.97(12) . . ? C22 Fe2 C20 68.30(11) . . ? C21 Fe2 C20 40.60(11) . . ? C28 Fe2 C20 156.19(12) . . ? C23 Fe2 C20 68.05(11) . . ? C27 Fe2 C20 121.54(12) . . ? C22 Fe2 C26 157.99(12) . . ? C21 Fe2 C26 122.83(12) . . ? C28 Fe2 C26 68.27(13) . . ? C23 Fe2 C26 160.38(12) . . ? C27 Fe2 C26 40.62(12) . . ? C20 Fe2 C26 108.81(12) . . ? C22 Fe2 C24 121.42(13) . . ? C21 Fe2 C24 156.09(13) . . ? C28 Fe2 C24 40.53(13) . . ? C23 Fe2 C24 108.70(11) . . ? C27 Fe2 C24 68.25(12) . . ? C20 Fe2 C24 162.29(12) . . ? C26 Fe2 C24 68.02(12) . . ? C22 Fe2 C25 158.67(12) . . ? C21 Fe2 C25 160.34(12) . . ? C28 Fe2 C25 68.29(13) . . ? C23 Fe2 C25 124.61(12) . . ? C27 Fe2 C25 68.23(12) . . ? C20 Fe2 C25 125.80(12) . . ? C26 Fe2 C25 40.33(12) . . ? C24 Fe2 C25 40.56(12) . . ? C22 Fe2 C19 68.55(11) . . ? C21 Fe2 C19 68.46(11) . . ? C28 Fe2 C19 160.37(12) . . ? C23 Fe2 C19 40.61(10) . . ? C27 Fe2 C19 158.55(12) . . ? C20 Fe2 C19 40.53(10) . . ? C26 Fe2 C19 124.41(12) . . ? C24 Fe2 C19 125.72(11) . . ? C25 Fe2 C19 110.51(12) . . ? C2 C1 B3 118.4(2) . . ? C2 C1 B2 118.6(2) . . ? B3 C1 B2 62.30(16) . . ? C2 C1 B5 120.3(2) . . ? B3 C1 B5 111.9(2) . . ? B2 C1 B5 111.8(2) . . ? C2 C1 B6 119.0(2) . . ? B3 C1 B6 112.8(2) . . ? B2 C1 B6 61.37(16) . . ? B5 C1 B6 62.09(17) . . ? C2 C1 B4 120.4(2) . . ? B3 C1 B4 60.93(17) . . ? B2 C1 B4 111.4(2) . . ? B5 C1 B4 61.57(18) . . ? B6 C1 B4 112.1(2) . . ? C5 C2 C3 110.1(2) . . ? C5 C2 C4 110.1(2) . . ? C3 C2 C4 107.6(2) . . ? C5 C2 C1 108.4(2) . . ? C3 C2 C1 110.4(2) . . ? C4 C2 C1 110.2(2) . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 C10 106.9(2) . . ? C6 C5 C2 125.7(2) . . ? C10 C5 C2 127.0(2) . . ? C6 C5 Fe1 69.19(15) . . ? C10 C5 Fe1 68.44(15) . . ? C2 C5 Fe1 132.77(18) . . ? C8 C6 C5 108.3(3) . . ? C8 C6 Fe1 69.17(16) . . ? C5 C6 Fe1 70.09(15) . . ? C8 C6 H6 125.8 . . ? C5 C6 H6 125.8 . . ? Fe1 C6 H6 125.8 . . ? C16 C7 B2 117.9(2) . . ? C16 C7 B8 119.6(2) . . ? B2 C7 B8 112.3(2) . . ? C16 C7 B11 120.2(2) . . ? B2 C7 B11 61.91(17) . . ? B8 C7 B11 111.8(2) . . ? C16 C7 B12 121.5(2) . . ? B2 C7 B12 111.8(2) . . ? B8 C7 B12 61.57(17) . . ? B11 C7 B12 61.19(18) . . ? C16 C7 B3 118.2(2) . . ? B2 C7 B3 61.94(16) . . ? B8 C7 B3 61.24(17) . . ? B11 C7 B3 112.0(2) . . ? B12 C7 B3 111.2(2) . . ? C9 C8 C6 108.0(3) . . ? C9 C8 Fe1 69.44(16) . . ? C6 C8 Fe1 70.02(16) . . ? C9 C8 H8 126.0 . . ? C6 C8 H8 126.0 . . ? Fe1 C8 H8 126.0 . . ? C8 C9 C10 108.4(2) . . ? C8 C9 Fe1 70.05(16) . . ? C10 C9 Fe1 69.61(15) . . ? C8 C9 H9 125.8 . . ? C10 C9 H9 125.8 . . ? Fe1 C9 H9 125.8 . . ? C9 C10 C5 108.3(2) . . ? C9 C10 Fe1 69.47(16) . . ? C5 C10 Fe1 70.65(15) . . ? C9 C10 H10 125.9 . . ? C5 C10 H10 125.9 . . ? Fe1 C10 H10 125.9 . . ? C12 C11 C15 108.2(3) . . ? C12 C11 Fe1 70.02(16) . . ? C15 C11 Fe1 69.56(16) . . ? C12 C11 H11 125.9 . . ? C15 C11 H11 125.9 . . ? Fe1 C11 H11 125.9 . . ? C11 C12 C13 107.4(3) . . ? C11 C12 Fe1 69.31(15) . . ? C13 C12 Fe1 69.43(16) . . ? C11 C12 H12 126.3 . . ? C13 C12 H12 126.3 . . ? Fe1 C12 H12 126.3 . . ? C14 C13 C12 108.4(3) . . ? C14 C13 Fe1 69.74(16) . . ? C12 C13 Fe1 69.75(16) . . ? C14 C13 H13 125.8 . . ? C12 C13 H13 125.8 . . ? Fe1 C13 H13 125.8 . . ? C13 C14 C15 108.0(3) . . ? C13 C14 Fe1 69.79(16) . . ? C15 C14 Fe1 69.48(16) . . ? C13 C14 H14 126.0 . . ? C15 C14 H14 126.0 . . ? Fe1 C14 H14 126.0 . . ? C14 C15 C11 108.0(3) . . ? C14 C15 Fe1 69.89(16) . . ? C11 C15 Fe1 69.63(16) . . ? C14 C15 H15 126.0 . . ? C11 C15 H15 126.0 . . ? Fe1 C15 H15 126.0 . . ? C19 C16 C17 110.6(2) . . ? C19 C16 C18 109.9(2) . . ? C17 C16 C18 107.9(2) . . ? C19 C16 C7 107.9(2) . . ? C17 C16 C7 110.1(2) . . ? C18 C16 C7 110.4(2) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 C23 106.7(2) . . ? C20 C19 C16 126.5(2) . . ? C23 C19 C16 126.6(2) . . ? C20 C19 Fe2 68.91(15) . . ? C23 C19 Fe2 68.76(15) . . ? C16 C19 Fe2 131.44(18) . . ? C21 C20 C19 108.7(2) . . ? C21 C20 Fe2 69.37(15) . . ? C19 C20 Fe2 70.56(15) . . ? C21 C20 H20 125.6 . . ? C19 C20 H20 125.6 . . ? Fe2 C20 H20 125.6 . . ? C22 C21 C20 107.9(2) . . ? C22 C21 Fe2 69.54(16) . . ? C20 C21 Fe2 70.04(15) . . ? C22 C21 H21 126.0 . . ? C20 C21 H21 126.0 . . ? Fe2 C21 H21 126.0 . . ? C21 C22 C23 107.9(3) . . ? C21 C22 Fe2 69.76(16) . . ? C23 C22 Fe2 70.00(16) . . ? C21 C22 H22 126.0 . . ? C23 C22 H22 126.0 . . ? Fe2 C22 H22 126.0 . . ? C22 C23 C19 108.7(2) . . ? C22 C23 Fe2 69.33(16) . . ? C19 C23 Fe2 70.63(15) . . ? C22 C23 H23 125.7 . . ? C19 C23 H23 125.7 . . ? Fe2 C23 H23 125.7 . . ? C28 C24 C25 108.1(3) . . ? C28 C24 Fe2 69.34(16) . . ? C25 C24 Fe2 69.97(16) . . ? C28 C24 H16 126.0 . . ? C25 C24 H16 126.0 . . ? Fe2 C24 H16 126.0 . . ? C26 C25 C24 107.7(3) . . ? C26 C25 Fe2 69.42(16) . . ? C24 C25 Fe2 69.46(16) . . ? C26 C25 H17 126.2 . . ? C24 C25 H17 126.2 . . ? Fe2 C25 H17 126.2 . . ? C25 C26 C27 108.5(3) . . ? C25 C26 Fe2 70.25(17) . . ? C27 C26 Fe2 69.58(16) . . ? C25 C26 H18 125.8 . . ? C27 C26 H18 125.8 . . ? Fe2 C26 H18 125.8 . . ? C26 C27 C28 107.7(3) . . ? C26 C27 Fe2 69.81(17) . . ? C28 C27 Fe2 69.53(17) . . ? C26 C27 H19 126.1 . . ? C28 C27 H19 126.1 . . ? Fe2 C27 H19 126.1 . . ? C24 C28 C27 108.1(3) . . ? C24 C28 Fe2 70.12(17) . . ? C27 C28 Fe2 69.76(17) . . ? C24 C28 H28 126.0 . . ? C27 C28 H28 126.0 . . ? Fe2 C28 H28 126.0 . . ? C7 B2 C1 104.8(2) . . ? C7 B2 B6 107.1(2) . . ? C1 B2 B6 59.71(16) . . ? C7 B2 B11 59.82(17) . . ? C1 B2 B11 106.3(2) . . ? B6 B2 B11 59.94(17) . . ? C7 B2 B3 60.25(16) . . ? C1 B2 B3 58.48(16) . . ? B6 B2 B3 108.3(2) . . ? B11 B2 B3 108.9(2) . . ? C7 B2 H2 122.9 . . ? C1 B2 H2 124.0 . . ? B6 B2 H2 121.6 . . ? B11 B2 H2 121.6 . . ? B3 B2 H2 121.2 . . ? C1 B3 C7 103.5(2) . . ? C1 B3 B4 60.54(17) . . ? C7 B3 B4 106.1(2) . . ? C1 B3 B8 107.1(2) . . ? C7 B3 B8 58.80(16) . . ? B4 B3 B8 60.46(18) . . ? C1 B3 B2 59.22(16) . . ? C7 B3 B2 57.80(16) . . ? B4 B3 B2 108.6(2) . . ? B8 B3 B2 106.9(2) . . ? C1 B3 H3 123.2 . . ? C7 B3 H3 124.9 . . ? B4 B3 H3 121.0 . . ? B8 B3 H3 121.9 . . ? B2 B3 H3 122.2 . . ? C1 B4 B3 58.53(16) . . ? C1 B4 B9 105.9(2) . . ? B3 B4 B9 108.8(2) . . ? C1 B4 B8 105.4(2) . . ? B3 B4 B8 60.25(17) . . ? B9 B4 B8 60.52(18) . . ? C1 B4 B5 58.67(17) . . ? B3 B4 B5 107.6(2) . . ? B9 B4 B5 60.51(19) . . ? B8 B4 B5 108.4(2) . . ? C1 B4 H4 124.3 . . ? B3 B4 H4 121.6 . . ? B9 B4 H4 121.4 . . ? B8 B4 H4 121.9 . . ? B5 B4 H4 121.6 . . ? C1 B5 B4 59.77(17) . . ? C1 B5 B9 105.7(2) . . ? B4 B5 B9 59.15(18) . . ? C1 B5 B10 106.1(2) . . ? B4 B5 B10 107.9(2) . . ? B9 B5 B10 60.32(19) . . ? C1 B5 B6 59.28(16) . . ? B4 B5 B6 108.4(2) . . ? B9 B5 B6 108.0(2) . . ? B10 B5 B6 59.87(18) . . ? C1 B5 H5 123.4 . . ? B4 B5 H5 121.6 . . ? B9 B5 H5 122.4 . . ? B10 B5 H5 122.1 . . ? B6 B5 H5 121.4 . . ? C1 B6 B11 105.8(2) . . ? C1 B6 B2 58.92(16) . . ? B11 B6 B2 60.04(17) . . ? C1 B6 B10 105.6(2) . . ? B11 B6 B10 59.78(18) . . ? B2 B6 B10 107.6(2) . . ? C1 B6 B5 58.63(16) . . ? B11 B6 B5 107.5(2) . . ? B2 B6 B5 107.1(2) . . ? B10 B6 B5 59.98(18) . . ? C1 B6 H6A 123.9 . . ? B11 B6 H6A 122.2 . . ? B2 B6 H6A 121.9 . . ? B10 B6 H6A 122.2 . . ? B5 B6 H6A 122.1 . . ? C7 B8 B3 59.96(16) . . ? C7 B8 B12 59.43(17) . . ? B3 B8 B12 108.4(2) . . ? C7 B8 B4 106.0(2) . . ? B3 B8 B4 59.29(17) . . ? B12 B8 B4 107.6(2) . . ? C7 B8 B9 106.1(2) . . ? B3 B8 B9 107.0(2) . . ? B12 B8 B9 60.08(19) . . ? B4 B8 B9 59.24(18) . . ? C7 B8 H8A 123.0 . . ? B3 B8 H8A 121.7 . . ? B12 B8 H8A 121.3 . . ? B4 B8 H8A 122.7 . . ? B9 B8 H8A 122.7 . . ? B4 B9 B12 108.1(2) . . ? B4 B9 B8 60.24(18) . . ? B12 B9 B8 59.77(18) . . ? B4 B9 B5 60.34(18) . . ? B12 B9 B5 107.6(2) . . ? B8 B9 B5 108.1(2) . . ? B4 B9 B10 108.5(2) . . ? B12 B9 B10 59.85(19) . . ? B8 B9 B10 107.9(2) . . ? B5 B9 B10 59.93(19) . . ? B4 B9 H9A 121.2 . . ? B12 B9 H9A 122.0 . . ? B8 B9 H9A 121.8 . . ? B5 B9 H9A 121.8 . . ? B10 B9 H9A 121.7 . . ? B11 B10 B12 59.64(18) . . ? B11 B10 B6 59.65(18) . . ? B12 B10 B6 107.4(2) . . ? B11 B10 B5 107.5(2) . . ? B12 B10 B5 107.4(2) . . ? B6 B10 B5 60.15(18) . . ? B11 B10 B9 107.4(2) . . ? B12 B10 B9 59.71(19) . . ? B6 B10 B9 107.7(2) . . ? B5 B10 B9 59.75(19) . . ? B11 B10 H10A 122.2 . . ? B12 B10 H10A 122.2 . . ? B6 B10 H10A 121.9 . . ? B5 B10 H10A 121.9 . . ? B9 B10 H10A 122.0 . . ? C7 B11 B12 59.50(17) . . ? C7 B11 B6 106.0(2) . . ? B12 B11 B6 108.8(2) . . ? C7 B11 B2 58.27(16) . . ? B12 B11 B2 107.5(2) . . ? B6 B11 B2 60.02(17) . . ? C7 B11 B10 106.7(2) . . ? B12 B11 B10 60.53(19) . . ? B6 B11 B10 60.57(18) . . ? B2 B11 B10 108.2(2) . . ? C7 B11 H11A 123.7 . . ? B12 B11 H11A 121.3 . . ? B6 B11 H11A 121.7 . . ? B2 B11 H11A 122.2 . . ? B10 B11 H11A 121.4 . . ? C7 B12 B11 59.31(17) . . ? C7 B12 B8 59.00(17) . . ? B11 B12 B8 108.2(2) . . ? C7 B12 B9 105.8(2) . . ? B11 B12 B9 108.1(2) . . ? B8 B12 B9 60.15(18) . . ? C7 B12 B10 106.0(2) . . ? B11 B12 B10 59.83(19) . . ? B8 B12 B10 108.7(2) . . ? B9 B12 B10 60.44(19) . . ? C7 B12 H12A 123.8 . . ? B11 B12 H12A 121.6 . . ? B8 B12 H12A 121.3 . . ? B9 B12 H12A 122.0 . . ? B10 B12 H12A 121.8 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag B3 C1 C2 C5 -50.0(3) . . . . ? B2 C1 C2 C5 22.1(3) . . . . ? B5 C1 C2 C5 166.1(2) . . . . ? B6 C1 C2 C5 93.4(3) . . . . ? B4 C1 C2 C5 -121.2(2) . . . . ? B3 C1 C2 C3 -170.6(2) . . . . ? B2 C1 C2 C3 -98.5(3) . . . . ? B5 C1 C2 C3 45.5(3) . . . . ? B6 C1 C2 C3 -27.3(3) . . . . ? B4 C1 C2 C3 118.2(3) . . . . ? B3 C1 C2 C4 70.5(3) . . . . ? B2 C1 C2 C4 142.7(2) . . . . ? B5 C1 C2 C4 -73.4(3) . . . . ? B6 C1 C2 C4 -146.1(2) . . . . ? B4 C1 C2 C4 -0.6(3) . . . . ? C3 C2 C5 C6 -152.5(3) . . . . ? C4 C2 C5 C6 -34.0(4) . . . . ? C1 C2 C5 C6 86.7(3) . . . . ? C3 C2 C5 C10 35.5(4) . . . . ? C4 C2 C5 C10 154.0(3) . . . . ? C1 C2 C5 C10 -85.4(3) . . . . ? C3 C2 C5 Fe1 -58.5(3) . . . . ? C4 C2 C5 Fe1 59.9(3) . . . . ? C1 C2 C5 Fe1 -179.41(19) . . . . ? C9 Fe1 C5 C6 -81.14(17) . . . . ? C10 Fe1 C5 C6 -119.0(2) . . . . ? C8 Fe1 C5 C6 -37.53(16) . . . . ? C15 Fe1 C5 C6 -148.4(4) . . . . ? C11 Fe1 C5 C6 170.03(16) . . . . ? C14 Fe1 C5 C6 44.7(3) . . . . ? C13 Fe1 C5 C6 83.52(18) . . . . ? C12 Fe1 C5 C6 127.65(17) . . . . ? C9 Fe1 C5 C10 37.87(16) . . . . ? C8 Fe1 C5 C10 81.49(17) . . . . ? C15 Fe1 C5 C10 -29.4(5) . . . . ? C11 Fe1 C5 C10 -71.0(2) . . . . ? C14 Fe1 C5 C10 163.7(2) . . . . ? C13 Fe1 C5 C10 -157.46(17) . . . . ? C6 Fe1 C5 C10 119.0(2) . . . . ? C12 Fe1 C5 C10 -113.33(17) . . . . ? C9 Fe1 C5 C2 158.9(3) . . . . ? C10 Fe1 C5 C2 121.1(3) . . . . ? C8 Fe1 C5 C2 -157.4(3) . . . . ? C15 Fe1 C5 C2 91.7(5) . . . . ? C11 Fe1 C5 C2 50.1(3) . . . . ? C14 Fe1 C5 C2 -75.2(4) . . . . ? C13 Fe1 C5 C2 -36.4(3) . . . . ? C6 Fe1 C5 C2 -119.9(3) . . . . ? C12 Fe1 C5 C2 7.7(3) . . . . ? C10 C5 C6 C8 0.6(3) . . . . ? C2 C5 C6 C8 -172.8(2) . . . . ? Fe1 C5 C6 C8 58.79(18) . . . . ? C10 C5 C6 Fe1 -58.23(18) . . . . ? C2 C5 C6 Fe1 128.4(3) . . . . ? C9 Fe1 C6 C8 -37.58(18) . . . . ? C10 Fe1 C6 C8 -81.72(18) . . . . ? C15 Fe1 C6 C8 44.5(3) . . . . ? C11 Fe1 C6 C8 -158.4(5) . . . . ? C14 Fe1 C6 C8 81.0(2) . . . . ? C13 Fe1 C6 C8 124.39(18) . . . . ? C12 Fe1 C6 C8 165.69(18) . . . . ? C5 Fe1 C6 C8 -119.7(2) . . . . ? C9 Fe1 C6 C5 82.10(17) . . . . ? C10 Fe1 C6 C5 37.96(15) . . . . ? C8 Fe1 C6 C5 119.7(2) . . . . ? C15 Fe1 C6 C5 164.2(2) . . . . ? C11 Fe1 C6 C5 -38.7(6) . . . . ? C14 Fe1 C6 C5 -159.31(15) . . . . ? C13 Fe1 C6 C5 -115.92(16) . . . . ? C12 Fe1 C6 C5 -74.6(2) . . . . ? C5 C6 C8 C9 -0.1(3) . . . . ? Fe1 C6 C8 C9 59.25(19) . . . . ? C5 C6 C8 Fe1 -59.36(18) . . . . ? C10 Fe1 C8 C9 -37.70(16) . . . . ? C15 Fe1 C8 C9 83.06(19) . . . . ? C11 Fe1 C8 C9 51.5(3) . . . . ? C14 Fe1 C8 C9 125.32(17) . . . . ? C13 Fe1 C8 C9 164.28(17) . . . . ? C6 Fe1 C8 C9 -119.2(2) . . . . ? C12 Fe1 C8 C9 -171.7(4) . . . . ? C5 Fe1 C8 C9 -81.75(17) . . . . ? C9 Fe1 C8 C6 119.2(2) . . . . ? C10 Fe1 C8 C6 81.51(18) . . . . ? C15 Fe1 C8 C6 -157.74(16) . . . . ? C11 Fe1 C8 C6 170.7(2) . . . . ? C14 Fe1 C8 C6 -115.48(18) . . . . ? C13 Fe1 C8 C6 -76.5(2) . . . . ? C12 Fe1 C8 C6 -52.5(5) . . . . ? C5 Fe1 C8 C6 37.45(16) . . . . ? C6 C8 C9 C10 -0.4(3) . . . . ? Fe1 C8 C9 C10 59.22(19) . . . . ? C6 C8 C9 Fe1 -59.62(19) . . . . ? C10 Fe1 C9 C8 119.6(2) . . . . ? C15 Fe1 C9 C8 -112.22(17) . . . . ? C11 Fe1 C9 C8 -154.18(17) . . . . ? C14 Fe1 C9 C8 -72.5(2) . . . . ? C13 Fe1 C9 C8 -47.8(5) . . . . ? C6 Fe1 C9 C8 37.85(16) . . . . ? C12 Fe1 C9 C8 175.6(2) . . . . ? C5 Fe1 C9 C8 81.74(17) . . . . ? C8 Fe1 C9 C10 -119.6(2) . . . . ? C15 Fe1 C9 C10 128.18(17) . . . . ? C11 Fe1 C9 C10 86.21(19) . . . . ? C14 Fe1 C9 C10 167.94(16) . . . . ? C13 Fe1 C9 C10 -167.4(4) . . . . ? C6 Fe1 C9 C10 -81.76(17) . . . . ? C12 Fe1 C9 C10 56.0(3) . . . . ? C5 Fe1 C9 C10 -37.86(16) . . . . ? C8 C9 C10 C5 0.8(3) . . . . ? Fe1 C9 C10 C5 60.24(18) . . . . ? C8 C9 C10 Fe1 -59.49(19) . . . . ? C6 C5 C10 C9 -0.8(3) . . . . ? C2 C5 C10 C9 172.4(2) . . . . ? Fe1 C5 C10 C9 -59.51(18) . . . . ? C6 C5 C10 Fe1 58.70(18) . . . . ? C2 C5 C10 Fe1 -128.1(3) . . . . ? C8 Fe1 C10 C9 37.33(17) . . . . ? C15 Fe1 C10 C9 -69.7(2) . . . . ? C11 Fe1 C10 C9 -111.40(18) . . . . ? C14 Fe1 C10 C9 -35.9(5) . . . . ? C13 Fe1 C10 C9 171.1(3) . . . . ? C6 Fe1 C10 C9 81.32(18) . . . . ? C12 Fe1 C10 C9 -154.20(17) . . . . ? C5 Fe1 C10 C9 119.1(2) . . . . ? C9 Fe1 C10 C5 -119.1(2) . . . . ? C8 Fe1 C10 C5 -81.78(17) . . . . ? C15 Fe1 C10 C5 171.18(15) . . . . ? C11 Fe1 C10 C5 129.48(16) . . . . ? C14 Fe1 C10 C5 -155.0(4) . . . . ? C13 Fe1 C10 C5 52.0(3) . . . . ? C6 Fe1 C10 C5 -37.80(15) . . . . ? C12 Fe1 C10 C5 86.68(18) . . . . ? C9 Fe1 C11 C12 -159.59(17) . . . . ? C10 Fe1 C11 C12 -116.15(18) . . . . ? C8 Fe1 C11 C12 165.4(2) . . . . ? C15 Fe1 C11 C12 119.3(2) . . . . ? C14 Fe1 C11 C12 81.67(19) . . . . ? C13 Fe1 C11 C12 38.00(18) . . . . ? C6 Fe1 C11 C12 -43.8(6) . . . . ? C5 Fe1 C11 C12 -75.5(2) . . . . ? C9 Fe1 C11 C15 81.08(19) . . . . ? C10 Fe1 C11 C15 124.52(17) . . . . ? C8 Fe1 C11 C15 46.1(3) . . . . ? C14 Fe1 C11 C15 -37.67(17) . . . . ? C13 Fe1 C11 C15 -81.33(18) . . . . ? C6 Fe1 C11 C15 -163.2(5) . . . . ? C12 Fe1 C11 C15 -119.3(2) . . . . ? C5 Fe1 C11 C15 165.15(16) . . . . ? C15 C11 C12 C13 0.1(3) . . . . ? Fe1 C11 C12 C13 -59.22(19) . . . . ? C15 C11 C12 Fe1 59.29(19) . . . . ? C9 Fe1 C12 C11 43.2(3) . . . . ? C10 Fe1 C12 C11 82.3(2) . . . . ? C8 Fe1 C12 C11 -148.8(4) . . . . ? C15 Fe1 C12 C11 -37.74(17) . . . . ? C14 Fe1 C12 C11 -81.55(19) . . . . ? C13 Fe1 C12 C11 -118.9(2) . . . . ? C6 Fe1 C12 C11 168.82(17) . . . . ? C5 Fe1 C12 C11 126.60(17) . . . . ? C9 Fe1 C12 C13 162.1(2) . . . . ? C10 Fe1 C12 C13 -158.82(17) . . . . ? C8 Fe1 C12 C13 -29.9(6) . . . . ? C15 Fe1 C12 C13 81.13(19) . . . . ? C11 Fe1 C12 C13 118.9(2) . . . . ? C14 Fe1 C12 C13 37.32(18) . . . . ? C6 Fe1 C12 C13 -72.3(2) . . . . ? C5 Fe1 C12 C13 -114.53(18) . . . . ? C11 C12 C13 C14 -0.1(3) . . . . ? Fe1 C12 C13 C14 -59.24(19) . . . . ? C11 C12 C13 Fe1 59.15(19) . . . . ? C9 Fe1 C13 C14 -32.0(5) . . . . ? C10 Fe1 C13 C14 168.1(3) . . . . ? C8 Fe1 C13 C14 -68.9(2) . . . . ? C15 Fe1 C13 C14 37.68(18) . . . . ? C11 Fe1 C13 C14 81.75(19) . . . . ? C6 Fe1 C13 C14 -111.29(18) . . . . ? C12 Fe1 C13 C14 119.6(3) . . . . ? C5 Fe1 C13 C14 -154.69(17) . . . . ? C9 Fe1 C13 C12 -151.6(4) . . . . ? C10 Fe1 C13 C12 48.5(4) . . . . ? C8 Fe1 C13 C12 171.43(17) . . . . ? C15 Fe1 C13 C12 -81.94(19) . . . . ? C11 Fe1 C13 C12 -37.87(17) . . . . ? C14 Fe1 C13 C12 -119.6(3) . . . . ? C6 Fe1 C13 C12 129.09(17) . . . . ? C5 Fe1 C13 C12 85.69(19) . . . . ? C12 C13 C14 C15 0.1(3) . . . . ? Fe1 C13 C14 C15 -59.17(19) . . . . ? C12 C13 C14 Fe1 59.25(19) . . . . ? C9 Fe1 C14 C13 169.15(18) . . . . ? C10 Fe1 C14 C13 -163.1(4) . . . . ? C8 Fe1 C14 C13 129.12(19) . . . . ? C15 Fe1 C14 C13 -119.3(3) . . . . ? C11 Fe1 C14 C13 -81.49(19) . . . . ? C6 Fe1 C14 C13 87.0(2) . . . . ? C12 Fe1 C14 C13 -37.63(18) . . . . ? C5 Fe1 C14 C13 55.6(3) . . . . ? C9 Fe1 C14 C15 -71.5(2) . . . . ? C10 Fe1 C14 C15 -43.8(5) . . . . ? C8 Fe1 C14 C15 -111.56(18) . . . . ? C11 Fe1 C14 C15 37.83(17) . . . . ? C13 Fe1 C14 C15 119.3(3) . . . . ? C6 Fe1 C14 C15 -153.64(16) . . . . ? C12 Fe1 C14 C15 81.69(18) . . . . ? C5 Fe1 C14 C15 175.0(2) . . . . ? C13 C14 C15 C11 0.0(3) . . . . ? Fe1 C14 C15 C11 -59.40(19) . . . . ? C13 C14 C15 Fe1 59.4(2) . . . . ? C12 C11 C15 C14 0.0(3) . . . . ? Fe1 C11 C15 C14 59.56(19) . . . . ? C12 C11 C15 Fe1 -59.58(19) . . . . ? C9 Fe1 C15 C14 125.95(18) . . . . ? C10 Fe1 C15 C14 165.45(16) . . . . ? C8 Fe1 C15 C14 84.05(19) . . . . ? C11 Fe1 C15 C14 -119.2(2) . . . . ? C13 Fe1 C15 C14 -37.53(17) . . . . ? C6 Fe1 C15 C14 53.5(3) . . . . ? C12 Fe1 C15 C14 -81.58(18) . . . . ? C5 Fe1 C15 C14 -171.1(4) . . . . ? C9 Fe1 C15 C11 -114.86(18) . . . . ? C10 Fe1 C15 C11 -75.4(2) . . . . ? C8 Fe1 C15 C11 -156.76(17) . . . . ? C14 Fe1 C15 C11 119.2(2) . . . . ? C13 Fe1 C15 C11 81.66(18) . . . . ? C6 Fe1 C15 C11 172.6(2) . . . . ? C12 Fe1 C15 C11 37.61(17) . . . . ? C5 Fe1 C15 C11 -52.0(5) . . . . ? B2 C7 C16 C19 -72.8(3) . . . . ? B8 C7 C16 C19 69.7(3) . . . . ? B11 C7 C16 C19 -144.8(2) . . . . ? B12 C7 C16 C19 142.5(2) . . . . ? B3 C7 C16 C19 -1.4(3) . . . . ? B2 C7 C16 C17 166.4(2) . . . . ? B8 C7 C16 C17 -51.1(3) . . . . ? B11 C7 C16 C17 94.4(3) . . . . ? B12 C7 C16 C17 21.7(3) . . . . ? B3 C7 C16 C17 -122.2(2) . . . . ? B2 C7 C16 C18 47.4(3) . . . . ? B8 C7 C16 C18 -170.2(2) . . . . ? B11 C7 C16 C18 -24.7(3) . . . . ? B12 C7 C16 C18 -97.3(3) . . . . ? B3 C7 C16 C18 118.7(2) . . . . ? C17 C16 C19 C20 33.3(4) . . . . ? C18 C16 C19 C20 152.4(3) . . . . ? C7 C16 C19 C20 -87.2(3) . . . . ? C17 C16 C19 C23 -153.0(2) . . . . ? C18 C16 C19 C23 -33.9(3) . . . . ? C7 C16 C19 C23 86.5(3) . . . . ? C17 C16 C19 Fe2 -59.9(3) . . . . ? C18 C16 C19 Fe2 59.2(3) . . . . ? C7 C16 C19 Fe2 179.57(19) . . . . ? C22 Fe2 C19 C20 81.28(17) . . . . ? C21 Fe2 C19 C20 37.38(16) . . . . ? C28 Fe2 C19 C20 155.7(3) . . . . ? C23 Fe2 C19 C20 118.7(2) . . . . ? C27 Fe2 C19 C20 -39.1(4) . . . . ? C26 Fe2 C19 C20 -78.48(19) . . . . ? C24 Fe2 C19 C20 -164.68(17) . . . . ? C25 Fe2 C19 C20 -121.57(17) . . . . ? C22 Fe2 C19 C23 -37.46(16) . . . . ? C21 Fe2 C19 C23 -81.35(17) . . . . ? C28 Fe2 C19 C23 37.0(4) . . . . ? C27 Fe2 C19 C23 -157.8(3) . . . . ? C20 Fe2 C19 C23 -118.7(2) . . . . ? C26 Fe2 C19 C23 162.79(16) . . . . ? C24 Fe2 C19 C23 76.6(2) . . . . ? C25 Fe2 C19 C23 119.70(17) . . . . ? C22 Fe2 C19 C16 -158.1(3) . . . . ? C21 Fe2 C19 C16 158.0(3) . . . . ? C28 Fe2 C19 C16 -83.6(4) . . . . ? C23 Fe2 C19 C16 -120.6(3) . . . . ? C27 Fe2 C19 C16 81.6(4) . . . . ? C20 Fe2 C19 C16 120.6(3) . . . . ? C26 Fe2 C19 C16 42.2(3) . . . . ? C24 Fe2 C19 C16 -44.0(3) . . . . ? C25 Fe2 C19 C16 -0.9(3) . . . . ? C23 C19 C20 C21 -0.5(3) . . . . ? C16 C19 C20 C21 174.3(2) . . . . ? Fe2 C19 C20 C21 -59.06(19) . . . . ? C23 C19 C20 Fe2 58.58(17) . . . . ? C16 C19 C20 Fe2 -126.7(3) . . . . ? C22 Fe2 C20 C21 37.85(17) . . . . ? C28 Fe2 C20 C21 -40.2(4) . . . . ? C23 Fe2 C20 C21 81.81(18) . . . . ? C27 Fe2 C20 C21 -75.9(2) . . . . ? C26 Fe2 C20 C21 -118.87(18) . . . . ? C24 Fe2 C20 C21 164.6(4) . . . . ? C25 Fe2 C20 C21 -160.52(17) . . . . ? C19 Fe2 C20 C21 119.8(2) . . . . ? C22 Fe2 C20 C19 -81.93(17) . . . . ? C21 Fe2 C20 C19 -119.8(2) . . . . ? C28 Fe2 C20 C19 -160.0(3) . . . . ? C23 Fe2 C20 C19 -37.97(15) . . . . ? C27 Fe2 C20 C19 164.31(16) . . . . ? C26 Fe2 C20 C19 121.35(17) . . . . ? C24 Fe2 C20 C19 44.8(4) . . . . ? C25 Fe2 C20 C19 79.7(2) . . . . ? C19 C20 C21 C22 0.4(3) . . . . ? Fe2 C20 C21 C22 -59.43(19) . . . . ? C19 C20 C21 Fe2 59.79(18) . . . . ? C28 Fe2 C21 C22 -78.4(2) . . . . ? C23 Fe2 C21 C22 37.88(16) . . . . ? C27 Fe2 C21 C22 -119.90(18) . . . . ? C20 Fe2 C21 C22 119.0(2) . . . . ? C26 Fe2 C21 C22 -160.36(17) . . . . ? C24 Fe2 C21 C22 -49.5(4) . . . . ? C25 Fe2 C21 C22 172.6(3) . . . . ? C19 Fe2 C21 C22 81.71(18) . . . . ? C22 Fe2 C21 C20 -119.0(2) . . . . ? C28 Fe2 C21 C20 162.56(17) . . . . ? C23 Fe2 C21 C20 -81.15(17) . . . . ? C27 Fe2 C21 C20 121.06(18) . . . . ? C26 Fe2 C21 C20 80.6(2) . . . . ? C24 Fe2 C21 C20 -168.5(3) . . . . ? C25 Fe2 C21 C20 53.5(4) . . . . ? C19 Fe2 C21 C20 -37.32(16) . . . . ? C20 C21 C22 C23 -0.1(3) . . . . ? Fe2 C21 C22 C23 -59.85(19) . . . . ? C20 C21 C22 Fe2 59.74(19) . . . . ? C28 Fe2 C22 C21 118.09(18) . . . . ? C23 Fe2 C22 C21 -118.9(2) . . . . ? C27 Fe2 C22 C21 77.0(2) . . . . ? C20 Fe2 C22 C21 -37.76(16) . . . . ? C26 Fe2 C22 C21 48.9(4) . . . . ? C24 Fe2 C22 C21 158.84(17) . . . . ? C25 Fe2 C22 C21 -173.1(3) . . . . ? C19 Fe2 C22 C21 -81.49(17) . . . . ? C21 Fe2 C22 C23 118.9(2) . . . . ? C28 Fe2 C22 C23 -123.01(17) . . . . ? C27 Fe2 C22 C23 -164.15(16) . . . . ? C20 Fe2 C22 C23 81.14(17) . . . . ? C26 Fe2 C22 C23 167.8(3) . . . . ? C24 Fe2 C22 C23 -82.26(19) . . . . ? C25 Fe2 C22 C23 -54.2(4) . . . . ? C19 Fe2 C22 C23 37.40(15) . . . . ? C21 C22 C23 C19 -0.2(3) . . . . ? Fe2 C22 C23 C19 -59.89(18) . . . . ? C21 C22 C23 Fe2 59.70(19) . . . . ? C20 C19 C23 C22 0.4(3) . . . . ? C16 C19 C23 C22 -174.3(2) . . . . ? Fe2 C19 C23 C22 59.08(19) . . . . ? C20 C19 C23 Fe2 -58.68(18) . . . . ? C16 C19 C23 Fe2 126.6(3) . . . . ? C21 Fe2 C23 C22 -37.91(17) . . . . ? C28 Fe2 C23 C22 74.2(2) . . . . ? C27 Fe2 C23 C22 38.7(4) . . . . ? C20 Fe2 C23 C22 -81.80(18) . . . . ? C26 Fe2 C23 C22 -166.3(3) . . . . ? C24 Fe2 C23 C22 116.79(18) . . . . ? C25 Fe2 C23 C22 158.98(18) . . . . ? C19 Fe2 C23 C22 -119.7(2) . . . . ? C22 Fe2 C23 C19 119.7(2) . . . . ? C21 Fe2 C23 C19 81.79(17) . . . . ? C28 Fe2 C23 C19 -166.10(16) . . . . ? C27 Fe2 C23 C19 158.4(3) . . . . ? C20 Fe2 C23 C19 37.90(15) . . . . ? C26 Fe2 C23 C19 -46.6(4) . . . . ? C24 Fe2 C23 C19 -123.51(17) . . . . ? C25 Fe2 C23 C19 -81.32(19) . . . . ? C22 Fe2 C24 C28 -75.9(2) . . . . ? C21 Fe2 C24 C28 -40.3(4) . . . . ? C23 Fe2 C24 C28 -118.83(19) . . . . ? C27 Fe2 C24 C28 37.90(19) . . . . ? C20 Fe2 C24 C28 164.9(3) . . . . ? C26 Fe2 C24 C28 81.8(2) . . . . ? C25 Fe2 C24 C28 119.4(3) . . . . ? C19 Fe2 C24 C28 -160.77(18) . . . . ? C22 Fe2 C24 C25 164.76(17) . . . . ? C21 Fe2 C24 C25 -159.7(3) . . . . ? C28 Fe2 C24 C25 -119.4(3) . . . . ? C23 Fe2 C24 C25 121.78(18) . . . . ? C27 Fe2 C24 C25 -81.49(19) . . . . ? C20 Fe2 C24 C25 45.5(4) . . . . ? C26 Fe2 C24 C25 -37.57(18) . . . . ? C19 Fe2 C24 C25 79.8(2) . . . . ? C28 C24 C25 C26 0.1(3) . . . . ? Fe2 C24 C25 C26 59.12(19) . . . . ? C28 C24 C25 Fe2 -59.1(2) . . . . ? C22 Fe2 C25 C26 -157.2(3) . . . . ? C21 Fe2 C25 C26 36.2(4) . . . . ? C28 Fe2 C25 C26 -81.6(2) . . . . ? C23 Fe2 C25 C26 162.84(18) . . . . ? C27 Fe2 C25 C26 -37.58(18) . . . . ? C20 Fe2 C25 C26 76.4(2) . . . . ? C24 Fe2 C25 C26 -119.1(3) . . . . ? C19 Fe2 C25 C26 119.45(19) . . . . ? C22 Fe2 C25 C24 -38.1(4) . . . . ? C21 Fe2 C25 C24 155.3(3) . . . . ? C28 Fe2 C25 C24 37.55(18) . . . . ? C23 Fe2 C25 C24 -78.0(2) . . . . ? C27 Fe2 C25 C24 81.54(19) . . . . ? C20 Fe2 C25 C24 -164.48(17) . . . . ? C26 Fe2 C25 C24 119.1(3) . . . . ? C19 Fe2 C25 C24 -121.43(18) . . . . ? C24 C25 C26 C27 0.1(3) . . . . ? Fe2 C25 C26 C27 59.3(2) . . . . ? C24 C25 C26 Fe2 -59.15(19) . . . . ? C22 Fe2 C26 C25 157.9(3) . . . . ? C21 Fe2 C26 C25 -166.32(18) . . . . ? C28 Fe2 C26 C25 81.6(2) . . . . ? C23 Fe2 C26 C25 -46.3(4) . . . . ? C27 Fe2 C26 C25 119.5(3) . . . . ? C20 Fe2 C26 C25 -123.61(19) . . . . ? C24 Fe2 C26 C25 37.78(18) . . . . ? C19 Fe2 C26 C25 -81.3(2) . . . . ? C22 Fe2 C26 C27 38.4(4) . . . . ? C21 Fe2 C26 C27 74.1(2) . . . . ? C28 Fe2 C26 C27 -37.94(17) . . . . ? C23 Fe2 C26 C27 -165.9(3) . . . . ? C20 Fe2 C26 C27 116.84(18) . . . . ? C24 Fe2 C26 C27 -81.76(19) . . . . ? C25 Fe2 C26 C27 -119.5(3) . . . . ? C19 Fe2 C26 C27 159.12(16) . . . . ? C25 C26 C27 C28 -0.3(3) . . . . ? Fe2 C26 C27 C28 59.4(2) . . . . ? C25 C26 C27 Fe2 -59.7(2) . . . . ? C22 Fe2 C27 C26 -164.29(17) . . . . ? C21 Fe2 C27 C26 -123.12(18) . . . . ? C28 Fe2 C27 C26 118.9(3) . . . . ? C23 Fe2 C27 C26 167.4(3) . . . . ? C20 Fe2 C27 C26 -82.3(2) . . . . ? C24 Fe2 C27 C26 81.16(19) . . . . ? C25 Fe2 C27 C26 37.33(17) . . . . ? C19 Fe2 C27 C26 -53.6(4) . . . . ? C22 Fe2 C27 C28 76.8(2) . . . . ? C21 Fe2 C27 C28 117.99(19) . . . . ? C23 Fe2 C27 C28 48.5(4) . . . . ? C20 Fe2 C27 C28 158.83(18) . . . . ? C26 Fe2 C27 C28 -118.9(3) . . . . ? C24 Fe2 C27 C28 -37.74(19) . . . . ? C25 Fe2 C27 C28 -81.6(2) . . . . ? C19 Fe2 C27 C28 -172.4(3) . . . . ? C25 C24 C28 C27 -0.2(3) . . . . ? Fe2 C24 C28 C27 -59.7(2) . . . . ? C25 C24 C28 Fe2 59.45(19) . . . . ? C26 C27 C28 C24 0.3(3) . . . . ? Fe2 C27 C28 C24 59.9(2) . . . . ? C26 C27 C28 Fe2 -59.6(2) . . . . ? C22 Fe2 C28 C24 121.01(19) . . . . ? C21 Fe2 C28 C24 162.44(18) . . . . ? C23 Fe2 C28 C24 80.5(2) . . . . ? C27 Fe2 C28 C24 -119.0(3) . . . . ? C20 Fe2 C28 C24 -168.7(3) . . . . ? C26 Fe2 C28 C24 -81.1(2) . . . . ? C25 Fe2 C28 C24 -37.58(18) . . . . ? C19 Fe2 C28 C24 52.8(4) . . . . ? C22 Fe2 C28 C27 -119.99(19) . . . . ? C21 Fe2 C28 C27 -78.6(2) . . . . ? C23 Fe2 C28 C27 -160.50(17) . . . . ? C20 Fe2 C28 C27 -49.7(4) . . . . ? C26 Fe2 C28 C27 37.85(18) . . . . ? C24 Fe2 C28 C27 119.0(3) . . . . ? C25 Fe2 C28 C27 81.42(19) . . . . ? C19 Fe2 C28 C27 171.8(3) . . . . ? C16 C7 B2 C1 148.2(2) . . . . ? B8 C7 B2 C1 3.2(3) . . . . ? B11 C7 B2 C1 -100.5(2) . . . . ? B12 C7 B2 C1 -63.9(2) . . . . ? B3 C7 B2 C1 39.33(18) . . . . ? C16 C7 B2 B6 -149.5(2) . . . . ? B8 C7 B2 B6 65.5(3) . . . . ? B11 C7 B2 B6 -38.22(19) . . . . ? B12 C7 B2 B6 -1.5(3) . . . . ? B3 C7 B2 B6 101.6(2) . . . . ? C16 C7 B2 B11 -111.2(2) . . . . ? B8 C7 B2 B11 103.7(2) . . . . ? B12 C7 B2 B11 36.7(2) . . . . ? B3 C7 B2 B11 139.9(2) . . . . ? C16 C7 B2 B3 108.9(2) . . . . ? B8 C7 B2 B3 -36.1(2) . . . . ? B11 C7 B2 B3 -139.9(2) . . . . ? B12 C7 B2 B3 -103.2(2) . . . . ? C2 C1 B2 C7 -149.2(2) . . . . ? B3 C1 B2 C7 -40.20(19) . . . . ? B5 C1 B2 C7 63.9(3) . . . . ? B6 C1 B2 C7 101.5(2) . . . . ? B4 C1 B2 C7 -2.9(3) . . . . ? C2 C1 B2 B6 109.3(3) . . . . ? B3 C1 B2 B6 -141.7(2) . . . . ? B5 C1 B2 B6 -37.5(2) . . . . ? B4 C1 B2 B6 -104.3(2) . . . . ? C2 C1 B2 B11 148.4(2) . . . . ? B3 C1 B2 B11 -102.5(2) . . . . ? B5 C1 B2 B11 1.6(3) . . . . ? B6 C1 B2 B11 39.1(2) . . . . ? B4 C1 B2 B11 -65.2(3) . . . . ? C2 C1 B2 B3 -109.0(2) . . . . ? B5 C1 B2 B3 104.1(2) . . . . ? B6 C1 B2 B3 141.7(2) . . . . ? B4 C1 B2 B3 37.3(2) . . . . ? C2 C1 B3 C7 148.0(2) . . . . ? B2 C1 B3 C7 38.72(18) . . . . ? B5 C1 B3 C7 -65.2(2) . . . . ? B6 C1 B3 C7 2.5(3) . . . . ? B4 C1 B3 C7 -101.0(2) . . . . ? C2 C1 B3 B4 -110.9(2) . . . . ? B2 C1 B3 B4 139.7(2) . . . . ? B5 C1 B3 B4 35.8(2) . . . . ? B6 C1 B3 B4 103.6(2) . . . . ? C2 C1 B3 B8 -150.9(2) . . . . ? B2 C1 B3 B8 99.8(2) . . . . ? B5 C1 B3 B8 -4.2(3) . . . . ? B6 C1 B3 B8 63.6(3) . . . . ? B4 C1 B3 B8 -40.0(2) . . . . ? C2 C1 B3 B2 109.3(2) . . . . ? B5 C1 B3 B2 -104.0(2) . . . . ? B6 C1 B3 B2 -36.2(2) . . . . ? B4 C1 B3 B2 -139.7(2) . . . . ? C16 C7 B3 C1 -147.8(2) . . . . ? B2 C7 B3 C1 -39.42(18) . . . . ? B8 C7 B3 C1 102.1(2) . . . . ? B11 C7 B3 C1 -1.6(3) . . . . ? B12 C7 B3 C1 64.8(3) . . . . ? C16 C7 B3 B4 149.4(2) . . . . ? B2 C7 B3 B4 -102.2(2) . . . . ? B8 C7 B3 B4 39.3(2) . . . . ? B11 C7 B3 B4 -64.4(3) . . . . ? B12 C7 B3 B4 2.0(3) . . . . ? C16 C7 B3 B8 110.1(3) . . . . ? B2 C7 B3 B8 -141.5(2) . . . . ? B11 C7 B3 B8 -103.7(2) . . . . ? B12 C7 B3 B8 -37.3(2) . . . . ? C16 C7 B3 B2 -108.4(2) . . . . ? B8 C7 B3 B2 141.5(2) . . . . ? B11 C7 B3 B2 37.8(2) . . . . ? B12 C7 B3 B2 104.2(2) . . . . ? C7 B2 B3 C1 134.0(2) . . . . ? B6 B2 B3 C1 34.3(2) . . . . ? B11 B2 B3 C1 98.0(2) . . . . ? C1 B2 B3 C7 -134.0(2) . . . . ? B6 B2 B3 C7 -99.7(2) . . . . ? B11 B2 B3 C7 -36.09(19) . . . . ? C7 B2 B3 B4 97.6(2) . . . . ? C1 B2 B3 B4 -36.4(2) . . . . ? B6 B2 B3 B4 -2.1(3) . . . . ? B11 B2 B3 B4 61.5(3) . . . . ? C7 B2 B3 B8 33.82(19) . . . . ? C1 B2 B3 B8 -100.2(2) . . . . ? B6 B2 B3 B8 -65.9(3) . . . . ? B11 B2 B3 B8 -2.3(3) . . . . ? C2 C1 B4 B3 107.8(3) . . . . ? B2 C1 B4 B3 -37.9(2) . . . . ? B5 C1 B4 B3 -141.9(2) . . . . ? B6 C1 B4 B3 -104.6(2) . . . . ? C2 C1 B4 B9 -149.6(2) . . . . ? B3 C1 B4 B9 102.6(2) . . . . ? B2 C1 B4 B9 64.7(3) . . . . ? B5 C1 B4 B9 -39.4(2) . . . . ? B6 C1 B4 B9 -2.0(3) . . . . ? C2 C1 B4 B8 147.2(2) . . . . ? B3 C1 B4 B8 39.4(2) . . . . ? B2 C1 B4 B8 1.5(3) . . . . ? B5 C1 B4 B8 -102.5(2) . . . . ? B6 C1 B4 B8 -65.1(3) . . . . ? C2 C1 B4 B5 -110.3(3) . . . . ? B3 C1 B4 B5 141.9(2) . . . . ? B2 C1 B4 B5 104.0(2) . . . . ? B6 C1 B4 B5 37.3(2) . . . . ? C7 B3 B4 C1 96.6(2) . . . . ? B8 B3 B4 C1 135.1(2) . . . . ? B2 B3 B4 C1 35.86(19) . . . . ? C1 B3 B4 B9 -97.6(2) . . . . ? C7 B3 B4 B9 -1.0(3) . . . . ? B8 B3 B4 B9 37.6(2) . . . . ? B2 B3 B4 B9 -61.7(3) . . . . ? C1 B3 B4 B8 -135.1(2) . . . . ? C7 B3 B4 B8 -38.5(2) . . . . ? B2 B3 B4 B8 -99.3(2) . . . . ? C1 B3 B4 B5 -33.6(2) . . . . ? C7 B3 B4 B5 63.1(3) . . . . ? B8 B3 B4 B5 101.6(2) . . . . ? B2 B3 B4 B5 2.3(3) . . . . ? C2 C1 B5 B4 110.5(3) . . . . ? B3 C1 B5 B4 -35.5(2) . . . . ? B2 C1 B5 B4 -103.3(2) . . . . ? B6 C1 B5 B4 -140.5(2) . . . . ? C2 C1 B5 B9 149.2(2) . . . . ? B3 C1 B5 B9 3.1(3) . . . . ? B2 C1 B5 B9 -64.6(3) . . . . ? B6 C1 B5 B9 -101.9(2) . . . . ? B4 C1 B5 B9 38.7(2) . . . . ? C2 C1 B5 B10 -147.8(2) . . . . ? B3 C1 B5 B10 66.1(3) . . . . ? B2 C1 B5 B10 -1.6(3) . . . . ? B6 C1 B5 B10 -38.9(2) . . . . ? B4 C1 B5 B10 101.7(2) . . . . ? C2 C1 B5 B6 -109.0(3) . . . . ? B3 C1 B5 B6 105.0(2) . . . . ? B2 C1 B5 B6 37.2(2) . . . . ? B4 C1 B5 B6 140.5(2) . . . . ? B3 B4 B5 C1 33.5(2) . . . . ? B9 B4 B5 C1 135.5(2) . . . . ? B8 B4 B5 C1 97.2(2) . . . . ? C1 B4 B5 B9 -135.5(2) . . . . ? B3 B4 B5 B9 -102.0(2) . . . . ? B8 B4 B5 B9 -38.3(2) . . . . ? C1 B4 B5 B10 -98.5(2) . . . . ? B3 B4 B5 B10 -65.0(3) . . . . ? B9 B4 B5 B10 37.0(2) . . . . ? B8 B4 B5 B10 -1.3(3) . . . . ? C1 B4 B5 B6 -35.2(2) . . . . ? B3 B4 B5 B6 -1.7(3) . . . . ? B9 B4 B5 B6 100.4(2) . . . . ? B8 B4 B5 B6 62.0(3) . . . . ? C2 C1 B6 B11 -147.8(2) . . . . ? B3 C1 B6 B11 -2.5(3) . . . . ? B2 C1 B6 B11 -39.1(2) . . . . ? B5 C1 B6 B11 101.2(2) . . . . ? B4 C1 B6 B11 64.0(3) . . . . ? C2 C1 B6 B2 -108.8(2) . . . . ? B3 C1 B6 B2 36.6(2) . . . . ? B5 C1 B6 B2 140.2(2) . . . . ? B4 C1 B6 B2 103.1(2) . . . . ? C2 C1 B6 B10 149.8(2) . . . . ? B3 C1 B6 B10 -64.9(3) . . . . ? B2 C1 B6 B10 -101.4(2) . . . . ? B5 C1 B6 B10 38.8(2) . . . . ? B4 C1 B6 B10 1.7(3) . . . . ? C2 C1 B6 B5 111.0(3) . . . . ? B3 C1 B6 B5 -103.7(2) . . . . ? B2 C1 B6 B5 -140.2(2) . . . . ? B4 C1 B6 B5 -37.1(2) . . . . ? C7 B2 B6 C1 -97.4(2) . . . . ? B11 B2 B6 C1 -135.6(2) . . . . ? B3 B2 B6 C1 -33.84(19) . . . . ? C7 B2 B6 B11 38.16(19) . . . . ? C1 B2 B6 B11 135.6(2) . . . . ? B3 B2 B6 B11 101.7(2) . . . . ? C7 B2 B6 B10 0.6(3) . . . . ? C1 B2 B6 B10 98.0(2) . . . . ? B11 B2 B6 B10 -37.6(2) . . . . ? B3 B2 B6 B10 64.1(3) . . . . ? C7 B2 B6 B5 -62.6(3) . . . . ? C1 B2 B6 B5 34.8(2) . . . . ? B11 B2 B6 B5 -100.7(2) . . . . ? B3 B2 B6 B5 1.0(3) . . . . ? B4 B5 B6 C1 35.4(2) . . . . ? B9 B5 B6 C1 98.0(2) . . . . ? B10 B5 B6 C1 135.8(2) . . . . ? C1 B5 B6 B11 -98.2(2) . . . . ? B4 B5 B6 B11 -62.8(3) . . . . ? B9 B5 B6 B11 -0.2(3) . . . . ? B10 B5 B6 B11 37.6(2) . . . . ? C1 B5 B6 B2 -35.0(2) . . . . ? B4 B5 B6 B2 0.4(3) . . . . ? B9 B5 B6 B2 63.0(3) . . . . ? B10 B5 B6 B2 100.8(2) . . . . ? C1 B5 B6 B10 -135.8(2) . . . . ? B4 B5 B6 B10 -100.4(3) . . . . ? B9 B5 B6 B10 -37.8(2) . . . . ? C16 C7 B8 B3 -108.0(3) . . . . ? B2 C7 B8 B3 36.4(2) . . . . ? B11 C7 B8 B3 103.9(2) . . . . ? B12 C7 B8 B3 140.0(2) . . . . ? C16 C7 B8 B12 112.0(3) . . . . ? B2 C7 B8 B12 -103.6(2) . . . . ? B11 C7 B8 B12 -36.2(2) . . . . ? B3 C7 B8 B12 -140.0(2) . . . . ? C16 C7 B8 B4 -146.7(2) . . . . ? B2 C7 B8 B4 -2.3(3) . . . . ? B11 C7 B8 B4 65.1(3) . . . . ? B12 C7 B8 B4 101.3(2) . . . . ? B3 C7 B8 B4 -38.7(2) . . . . ? C16 C7 B8 B9 151.4(2) . . . . ? B2 C7 B8 B9 -64.2(3) . . . . ? B11 C7 B8 B9 3.2(3) . . . . ? B12 C7 B8 B9 39.4(2) . . . . ? B3 C7 B8 B9 -100.6(2) . . . . ? C1 B3 B8 C7 -95.6(2) . . . . ? B4 B3 B8 C7 -135.6(2) . . . . ? B2 B3 B8 C7 -33.41(19) . . . . ? C1 B3 B8 B12 -60.0(3) . . . . ? C7 B3 B8 B12 35.7(2) . . . . ? B4 B3 B8 B12 -99.9(2) . . . . ? B2 B3 B8 B12 2.3(3) . . . . ? C1 B3 B8 B4 40.0(2) . . . . ? C7 B3 B8 B4 135.6(2) . . . . ? B2 B3 B8 B4 102.2(2) . . . . ? C1 B3 B8 B9 3.4(3) . . . . ? C7 B3 B8 B9 99.1(2) . . . . ? B4 B3 B8 B9 -36.6(2) . . . . ? B2 B3 B8 B9 65.7(3) . . . . ? C1 B4 B8 C7 0.4(3) . . . . ? B3 B4 B8 C7 39.0(2) . . . . ? B9 B4 B8 C7 -99.4(2) . . . . ? B5 B4 B8 C7 -61.1(3) . . . . ? C1 B4 B8 B3 -38.61(19) . . . . ? B9 B4 B8 B3 -138.5(2) . . . . ? B5 B4 B8 B3 -100.1(2) . . . . ? C1 B4 B8 B12 62.8(3) . . . . ? B3 B4 B8 B12 101.4(2) . . . . ? B9 B4 B8 B12 -37.1(2) . . . . ? B5 B4 B8 B12 1.3(3) . . . . ? C1 B4 B8 B9 99.9(2) . . . . ? B3 B4 B8 B9 138.5(2) . . . . ? B5 B4 B8 B9 38.3(2) . . . . ? C1 B4 B9 B12 -61.9(3) . . . . ? B3 B4 B9 B12 -0.4(3) . . . . ? B8 B4 B9 B12 37.1(2) . . . . ? B5 B4 B9 B12 -100.4(2) . . . . ? C1 B4 B9 B8 -99.0(2) . . . . ? B3 B4 B9 B8 -37.4(2) . . . . ? B5 B4 B9 B8 -137.5(2) . . . . ? C1 B4 B9 B5 38.5(2) . . . . ? B3 B4 B9 B5 100.0(2) . . . . ? B8 B4 B9 B5 137.5(2) . . . . ? C1 B4 B9 B10 1.5(3) . . . . ? B3 B4 B9 B10 63.1(3) . . . . ? B8 B4 B9 B10 100.5(2) . . . . ? B5 B4 B9 B10 -37.0(2) . . . . ? C7 B8 B9 B4 99.4(2) . . . . ? B3 B8 B9 B4 36.6(2) . . . . ? B12 B8 B9 B4 138.5(2) . . . . ? C7 B8 B9 B12 -39.1(2) . . . . ? B3 B8 B9 B12 -101.9(2) . . . . ? B4 B8 B9 B12 -138.5(2) . . . . ? C7 B8 B9 B5 61.2(3) . . . . ? B3 B8 B9 B5 -1.6(3) . . . . ? B12 B8 B9 B5 100.3(2) . . . . ? B4 B8 B9 B5 -38.2(2) . . . . ? C7 B8 B9 B10 -2.1(3) . . . . ? B3 B8 B9 B10 -64.9(3) . . . . ? B12 B8 B9 B10 36.9(2) . . . . ? B4 B8 B9 B10 -101.5(3) . . . . ? C1 B5 B9 B4 -39.0(2) . . . . ? B10 B5 B9 B4 -138.8(2) . . . . ? B6 B5 B9 B4 -101.1(2) . . . . ? C1 B5 B9 B12 62.3(3) . . . . ? B4 B5 B9 B12 101.2(2) . . . . ? B10 B5 B9 B12 -37.5(2) . . . . ? B6 B5 B9 B12 0.1(3) . . . . ? C1 B5 B9 B8 -0.8(3) . . . . ? B4 B5 B9 B8 38.1(2) . . . . ? B10 B5 B9 B8 -100.6(2) . . . . ? B6 B5 B9 B8 -63.0(3) . . . . ? C1 B5 B9 B10 99.8(2) . . . . ? B4 B5 B9 B10 138.8(2) . . . . ? B6 B5 B9 B10 37.6(2) . . . . ? C1 B6 B10 B11 99.4(2) . . . . ? B2 B6 B10 B11 37.7(2) . . . . ? B5 B6 B10 B11 137.6(2) . . . . ? C1 B6 B10 B12 62.3(3) . . . . ? B11 B6 B10 B12 -37.2(2) . . . . ? B2 B6 B10 B12 0.5(3) . . . . ? B5 B6 B10 B12 100.5(2) . . . . ? C1 B6 B10 B5 -38.2(2) . . . . ? B11 B6 B10 B5 -137.6(2) . . . . ? B2 B6 B10 B5 -99.9(2) . . . . ? C1 B6 B10 B9 -0.7(3) . . . . ? B11 B6 B10 B9 -100.1(2) . . . . ? B2 B6 B10 B9 -62.4(3) . . . . ? B5 B6 B10 B9 37.5(2) . . . . ? C1 B5 B10 B11 1.0(3) . . . . ? B4 B5 B10 B11 63.8(3) . . . . ? B9 B5 B10 B11 100.2(2) . . . . ? B6 B5 B10 B11 -37.6(2) . . . . ? C1 B5 B10 B12 -61.9(3) . . . . ? B4 B5 B10 B12 0.9(3) . . . . ? B9 B5 B10 B12 37.4(2) . . . . ? B6 B5 B10 B12 -100.4(2) . . . . ? C1 B5 B10 B6 38.6(2) . . . . ? B4 B5 B10 B6 101.3(2) . . . . ? B9 B5 B10 B6 137.8(2) . . . . ? C1 B5 B10 B9 -99.2(2) . . . . ? B4 B5 B10 B9 -36.5(2) . . . . ? B6 B5 B10 B9 -137.8(2) . . . . ? B4 B9 B10 B11 -63.4(3) . . . . ? B12 B9 B10 B11 37.3(2) . . . . ? B8 B9 B10 B11 0.4(3) . . . . ? B5 B9 B10 B11 -100.6(2) . . . . ? B4 B9 B10 B12 -100.7(2) . . . . ? B8 B9 B10 B12 -36.9(2) . . . . ? B5 B9 B10 B12 -137.8(2) . . . . ? B4 B9 B10 B6 -0.5(3) . . . . ? B12 B9 B10 B6 100.2(2) . . . . ? B8 B9 B10 B6 63.2(3) . . . . ? B5 B9 B10 B6 -37.7(2) . . . . ? B4 B9 B10 B5 37.2(2) . . . . ? B12 B9 B10 B5 137.8(2) . . . . ? B8 B9 B10 B5 100.9(2) . . . . ? C16 C7 B11 B12 -111.7(3) . . . . ? B2 C7 B11 B12 140.7(2) . . . . ? B8 C7 B11 B12 36.3(2) . . . . ? B3 C7 B11 B12 102.9(2) . . . . ? C16 C7 B11 B6 145.6(2) . . . . ? B2 C7 B11 B6 37.99(19) . . . . ? B8 C7 B11 B6 -66.4(3) . . . . ? B12 C7 B11 B6 -102.7(2) . . . . ? B3 C7 B11 B6 0.2(3) . . . . ? C16 C7 B11 B2 107.6(2) . . . . ? B8 C7 B11 B2 -104.4(2) . . . . ? B12 C7 B11 B2 -140.7(2) . . . . ? B3 C7 B11 B2 -37.8(2) . . . . ? C16 C7 B11 B10 -151.0(2) . . . . ? B2 C7 B11 B10 101.4(2) . . . . ? B8 C7 B11 B10 -3.0(3) . . . . ? B12 C7 B11 B10 -39.3(2) . . . . ? B3 C7 B11 B10 63.6(3) . . . . ? C1 B6 B11 C7 1.3(3) . . . . ? B2 B6 B11 C7 -37.18(19) . . . . ? B10 B6 B11 C7 100.5(2) . . . . ? B5 B6 B11 C7 62.8(3) . . . . ? C1 B6 B11 B12 -61.3(3) . . . . ? B2 B6 B11 B12 -99.8(2) . . . . ? B10 B6 B11 B12 37.9(2) . . . . ? B5 B6 B11 B12 0.2(3) . . . . ? C1 B6 B11 B2 38.53(19) . . . . ? B10 B6 B11 B2 137.7(2) . . . . ? B5 B6 B11 B2 100.0(2) . . . . ? C1 B6 B11 B10 -99.2(2) . . . . ? B2 B6 B11 B10 -137.7(2) . . . . ? B5 B6 B11 B10 -37.7(2) . . . . ? C1 B2 B11 C7 97.9(2) . . . . ? B6 B2 B11 C7 136.9(2) . . . . ? B3 B2 B11 C7 36.27(19) . . . . ? C7 B2 B11 B12 -34.9(2) . . . . ? C1 B2 B11 B12 63.0(3) . . . . ? B6 B2 B11 B12 102.0(2) . . . . ? B3 B2 B11 B12 1.4(3) . . . . ? C7 B2 B11 B6 -136.9(2) . . . . ? C1 B2 B11 B6 -39.0(2) . . . . ? B3 B2 B11 B6 -100.6(2) . . . . ? C7 B2 B11 B10 -98.8(2) . . . . ? C1 B2 B11 B10 -0.9(3) . . . . ? B6 B2 B11 B10 38.1(2) . . . . ? B3 B2 B11 B10 -62.5(3) . . . . ? B12 B10 B11 C7 38.8(2) . . . . ? B6 B10 B11 C7 -99.2(2) . . . . ? B5 B10 B11 C7 -61.4(3) . . . . ? B9 B10 B11 C7 1.5(3) . . . . ? B6 B10 B11 B12 -138.1(2) . . . . ? B5 B10 B11 B12 -100.3(3) . . . . ? B9 B10 B11 B12 -37.3(2) . . . . ? B12 B10 B11 B6 138.1(2) . . . . ? B5 B10 B11 B6 37.8(2) . . . . ? B9 B10 B11 B6 100.8(2) . . . . ? B12 B10 B11 B2 100.2(2) . . . . ? B6 B10 B11 B2 -37.9(2) . . . . ? B5 B10 B11 B2 0.0(3) . . . . ? B9 B10 B11 B2 62.9(3) . . . . ? C16 C7 B12 B11 109.6(3) . . . . ? B2 C7 B12 B11 -37.0(2) . . . . ? B8 C7 B12 B11 -141.3(2) . . . . ? B3 C7 B12 B11 -104.1(2) . . . . ? C16 C7 B12 B8 -109.1(3) . . . . ? B2 C7 B12 B8 104.3(2) . . . . ? B11 C7 B12 B8 141.3(2) . . . . ? B3 C7 B12 B8 37.2(2) . . . . ? C16 C7 B12 B9 -148.4(2) . . . . ? B2 C7 B12 B9 65.0(3) . . . . ? B8 C7 B12 B9 -39.4(2) . . . . ? B11 C7 B12 B9 102.0(2) . . . . ? B3 C7 B12 B9 -2.2(3) . . . . ? C16 C7 B12 B10 148.5(2) . . . . ? B2 C7 B12 B10 1.9(3) . . . . ? B8 C7 B12 B10 -102.5(2) . . . . ? B11 C7 B12 B10 38.8(2) . . . . ? B3 C7 B12 B10 -65.3(3) . . . . ? B6 B11 B12 C7 97.9(2) . . . . ? B2 B11 B12 C7 34.4(2) . . . . ? B10 B11 B12 C7 135.8(2) . . . . ? C7 B11 B12 B8 -34.3(2) . . . . ? B6 B11 B12 B8 63.5(3) . . . . ? B2 B11 B12 B8 0.0(3) . . . . ? B10 B11 B12 B8 101.5(3) . . . . ? C7 B11 B12 B9 -98.0(2) . . . . ? B6 B11 B12 B9 -0.1(3) . . . . ? B2 B11 B12 B9 -63.6(3) . . . . ? B10 B11 B12 B9 37.8(2) . . . . ? C7 B11 B12 B10 -135.8(2) . . . . ? B6 B11 B12 B10 -37.9(2) . . . . ? B2 B11 B12 B10 -101.4(2) . . . . ? B3 B8 B12 C7 -35.9(2) . . . . ? B4 B8 B12 C7 -98.6(2) . . . . ? B9 B8 B12 C7 -135.3(2) . . . . ? C7 B8 B12 B11 34.5(2) . . . . ? B3 B8 B12 B11 -1.4(3) . . . . ? B4 B8 B12 B11 -64.1(3) . . . . ? B9 B8 B12 B11 -100.8(3) . . . . ? C7 B8 B12 B9 135.3(2) . . . . ? B3 B8 B12 B9 99.4(2) . . . . ? B4 B8 B12 B9 36.7(2) . . . . ? C7 B8 B12 B10 97.9(2) . . . . ? B3 B8 B12 B10 62.0(3) . . . . ? B4 B8 B12 B10 -0.7(3) . . . . ? B9 B8 B12 B10 -37.4(2) . . . . ? B4 B9 B12 C7 1.5(3) . . . . ? B8 B9 B12 C7 38.8(2) . . . . ? B5 B9 B12 C7 -62.2(3) . . . . ? B10 B9 B12 C7 -99.8(2) . . . . ? B4 B9 B12 B11 63.8(3) . . . . ? B8 B9 B12 B11 101.1(2) . . . . ? B5 B9 B12 B11 0.0(3) . . . . ? B10 B9 B12 B11 -37.5(2) . . . . ? B4 B9 B12 B8 -37.3(2) . . . . ? B5 B9 B12 B8 -101.0(2) . . . . ? B10 B9 B12 B8 -138.6(2) . . . . ? B4 B9 B12 B10 101.3(3) . . . . ? B8 B9 B12 B10 138.6(2) . . . . ? B5 B9 B12 B10 37.6(2) . . . . ? B11 B10 B12 C7 -38.6(2) . . . . ? B6 B10 B12 C7 -1.4(3) . . . . ? B5 B10 B12 C7 61.9(3) . . . . ? B9 B10 B12 C7 99.3(2) . . . . ? B6 B10 B12 B11 37.2(2) . . . . ? B5 B10 B12 B11 100.5(2) . . . . ? B9 B10 B12 B11 137.9(2) . . . . ? B11 B10 B12 B8 -100.7(2) . . . . ? B6 B10 B12 B8 -63.5(3) . . . . ? B5 B10 B12 B8 -0.1(3) . . . . ? B9 B10 B12 B8 37.3(2) . . . . ? B11 B10 B12 B9 -137.9(2) . . . . ? B6 B10 B12 B9 -100.8(2) . . . . ? B5 B10 B12 B9 -37.4(2) . . . . ? _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.421 _refine_diff_density_min -0.485 _refine_diff_density_rms 0.082 # Attachment 'x82290_0m.cif' data_x82290_0m _database_code_depnum_ccdc_archive 'CCDC 688282' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H48 B10 Fe2' _chemical_formula_weight 676.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.803(8) _cell_length_b 12.947(10) _cell_length_c 14.060(11) _cell_angle_alpha 73.99(2) _cell_angle_beta 78.525(15) _cell_angle_gamma 70.027(18) _cell_volume 1601(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8651 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 28.36 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.403 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 708 _exptl_absorpt_coefficient_mu 0.933 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6427 _exptl_absorpt_correction_T_max 0.9291 _exptl_absorpt_process_details 'SADABS, Bruker (2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 APEX2' _diffrn_measurement_method '\p and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11459 _diffrn_reflns_av_R_equivalents 0.0356 _diffrn_reflns_av_sigmaI/netI 0.0852 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.43 _diffrn_reflns_theta_max 28.11 _reflns_number_total 7594 _reflns_number_gt 5256 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker APEX2' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7594 _refine_ls_number_parameters 445 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0804 _refine_ls_R_factor_gt 0.0471 _refine_ls_wR_factor_ref 0.1132 _refine_ls_wR_factor_gt 0.0984 _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_restrained_S_all 1.008 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.22758(4) 0.86887(3) -0.12068(3) 0.01221(11) Uani 1 1 d . . . Fe7 Fe 0.15599(4) 0.72367(3) 0.42191(3) 0.01531(11) Uani 1 1 d . . . C1 C 0.6427(3) 0.6932(2) 0.03615(19) 0.0103(5) Uani 1 1 d . . . B2 B 0.5420(4) 0.6589(2) 0.1492(2) 0.0116(6) Uani 1 1 d . . . H2 H 0.435(3) 0.662(2) 0.155(2) 0.014 Uiso 1 1 d . . . B3 B 0.5914(4) 0.7855(2) 0.1141(2) 0.0114(6) Uani 1 1 d . . . H3 H 0.508(3) 0.865(2) 0.097(2) 0.014 Uiso 1 1 d . . . B4 B 0.7675(3) 0.7574(3) 0.0464(2) 0.0124(6) Uani 1 1 d . . . H4 H 0.800(3) 0.822(2) -0.012(2) 0.015 Uiso 1 1 d . . . B5 B 0.8264(4) 0.6135(3) 0.0398(2) 0.0143(7) Uani 1 1 d . . . H5 H 0.894(3) 0.588(2) -0.025(2) 0.017 Uiso 1 1 d . . . B6 B 0.6877(4) 0.5523(2) 0.1042(2) 0.0134(6) Uani 1 1 d . . . H6 H 0.664(3) 0.486(2) 0.080(2) 0.016 Uiso 1 1 d . . . C7 C 0.6089(3) 0.7027(2) 0.23176(19) 0.0116(6) Uani 1 1 d . . . B8 B 0.7455(4) 0.7634(3) 0.1737(2) 0.0137(6) Uani 1 1 d . . . H8 H 0.756(3) 0.832(2) 0.200(2) 0.016 Uiso 1 1 d . . . B9 B 0.8926(4) 0.6561(3) 0.1270(2) 0.0149(7) Uani 1 1 d . . . H9 H 1.004(3) 0.656(2) 0.121(2) 0.018 Uiso 1 1 d . . . B10 B 0.8413(4) 0.5300(3) 0.1638(2) 0.0139(6) Uani 1 1 d . . . H10 H 0.924(3) 0.445(2) 0.181(2) 0.017 Uiso 1 1 d . . . B11 B 0.6646(4) 0.5597(3) 0.2319(2) 0.0137(6) Uani 1 1 d . . . H11 H 0.621(3) 0.504(2) 0.293(2) 0.016 Uiso 1 1 d . . . B12 B 0.7926(4) 0.6220(3) 0.2456(2) 0.0148(7) Uani 1 1 d . . . H12 H 0.836(3) 0.602(2) 0.314(2) 0.018 Uiso 1 1 d . . . C11 C 0.5618(3) 0.7304(2) -0.06182(19) 0.0108(5) Uani 1 1 d . . . C12 C 0.5627(3) 0.6273(2) -0.0986(2) 0.0137(6) Uani 1 1 d . . . H12A H 0.5363 0.5716 -0.0401 0.016 Uiso 1 1 calc R . . H12B H 0.4853 0.6530 -0.1431 0.016 Uiso 1 1 calc R . . C13 C 0.7065(3) 0.5671(2) -0.1540(2) 0.0178(6) Uani 1 1 d . . . H13A H 0.6915 0.5085 -0.1799 0.021 Uiso 1 1 calc R . . H13B H 0.7813 0.5294 -0.1071 0.021 Uiso 1 1 calc R . . C14 C 0.7611(3) 0.6508(2) -0.2407(2) 0.0198(6) Uani 1 1 d . . . H14A H 0.8575 0.6109 -0.2720 0.024 Uiso 1 1 calc R . . H14B H 0.6921 0.6814 -0.2917 0.024 Uiso 1 1 calc R . . C15 C 0.7747(3) 0.7482(2) -0.2052(2) 0.0171(6) Uani 1 1 d . . . H15A H 0.8520 0.7187 -0.1602 0.021 Uiso 1 1 calc R . . H15B H 0.8038 0.8032 -0.2633 0.021 Uiso 1 1 calc R . . C16 C 0.6303(3) 0.8078(2) -0.1504(2) 0.0153(6) Uani 1 1 d . . . H16A H 0.5586 0.8471 -0.1992 0.018 Uiso 1 1 calc R . . H16B H 0.6463 0.8660 -0.1246 0.018 Uiso 1 1 calc R . . C111 C 0.4021(3) 0.7965(2) -0.03608(19) 0.0119(6) Uani 1 1 d . . . C112 C 0.3426(3) 0.9157(2) -0.04215(19) 0.0139(6) Uani 1 1 d . . . H112 H 0.3975 0.9719 -0.0703 0.017 Uiso 1 1 calc R . . C113 C 0.1934(3) 0.9410(2) -0.0018(2) 0.0160(6) Uani 1 1 d . . . H113 H 0.1257 1.0174 0.0041 0.019 Uiso 1 1 calc R . . C114 C 0.1572(3) 0.8381(2) 0.02860(19) 0.0151(6) Uani 1 1 d . . . H114 H 0.0593 0.8298 0.0594 0.018 Uiso 1 1 calc R . . C115 C 0.2838(3) 0.7495(2) 0.00708(19) 0.0138(6) Uani 1 1 d . . . H115 H 0.2901 0.6682 0.0199 0.017 Uiso 1 1 calc R . . C116 C 0.2884(3) 0.8304(2) -0.2587(2) 0.0197(6) Uani 1 1 d . . . H116 H 0.3851 0.7803 -0.2818 0.024 Uiso 1 1 calc R . . C117 C 0.2506(3) 0.9494(2) -0.2680(2) 0.0185(6) Uani 1 1 d . . . H117 H 0.3162 0.9973 -0.2990 0.022 Uiso 1 1 calc R . . C118 C 0.1029(3) 0.9877(2) -0.2252(2) 0.0184(6) Uani 1 1 d . . . H118 H 0.0464 1.0672 -0.2210 0.022 Uiso 1 1 calc R . . C119 C 0.0497(3) 0.8931(2) -0.1906(2) 0.0203(7) Uani 1 1 d . . . H119 H -0.0507 0.8943 -0.1570 0.024 Uiso 1 1 calc R . . C120 C 0.1638(4) 0.7961(2) -0.2104(2) 0.0217(7) Uani 1 1 d . . . H120 H 0.1577 0.7174 -0.1934 0.026 Uiso 1 1 calc R . . C71 C 0.4990(3) 0.7485(2) 0.32262(19) 0.0121(6) Uani 1 1 d . . . C72 C 0.4591(3) 0.8790(2) 0.3008(2) 0.0171(6) Uani 1 1 d . . . H72A H 0.5500 0.9005 0.2785 0.021 Uiso 1 1 calc R . . H72B H 0.3974 0.9123 0.2455 0.021 Uiso 1 1 calc R . . C73 C 0.3778(3) 0.9291(2) 0.3907(2) 0.0201(7) Uani 1 1 d . . . H73A H 0.3642 1.0113 0.3732 0.024 Uiso 1 1 calc R . . H73B H 0.2799 0.9183 0.4068 0.024 Uiso 1 1 calc R . . C74 C 0.4607(4) 0.8745(2) 0.4822(2) 0.0251(7) Uani 1 1 d . . . H74A H 0.4010 0.9042 0.5400 0.030 Uiso 1 1 calc R . . H74B H 0.5529 0.8941 0.4695 0.030 Uiso 1 1 calc R . . C75 C 0.4953(3) 0.7457(2) 0.5066(2) 0.0191(6) Uani 1 1 d . . . H75A H 0.5538 0.7117 0.5635 0.023 Uiso 1 1 calc R . . H75B H 0.4031 0.7258 0.5259 0.023 Uiso 1 1 calc R . . C76 C 0.5801(3) 0.6984(2) 0.4166(2) 0.0166(6) Uani 1 1 d . . . H76A H 0.6000 0.6156 0.4341 0.020 Uiso 1 1 calc R . . H76B H 0.6753 0.7138 0.4011 0.020 Uiso 1 1 calc R . . C711 C 0.3630(3) 0.7112(2) 0.33441(19) 0.0129(6) Uani 1 1 d . . . C712 C 0.2428(3) 0.7674(2) 0.2761(2) 0.0168(6) Uani 1 1 d . . . H712 H 0.2219 0.8455 0.2332 0.020 Uiso 1 1 calc R . . C713 C 0.1604(3) 0.6921(3) 0.2878(2) 0.0230(7) Uani 1 1 d . . . H713 H 0.0734 0.7073 0.2532 0.028 Uiso 1 1 calc R . . C714 C 0.2255(3) 0.5907(3) 0.3553(2) 0.0244(7) Uani 1 1 d . . . H714 H 0.1918 0.5221 0.3769 0.029 Uiso 1 1 calc R . . C715 C 0.3474(3) 0.6024(2) 0.3853(2) 0.0178(6) Uani 1 1 d . . . H715 H 0.4126 0.5444 0.4337 0.021 Uiso 1 1 calc R . . C716 C 0.1068(3) 0.8074(2) 0.5376(2) 0.0196(6) Uani 1 1 d . . . H716 H 0.1732 0.8395 0.5577 0.024 Uiso 1 1 calc R . . C717 C 0.0064(3) 0.8652(3) 0.4650(2) 0.0212(7) Uani 1 1 d . . . H717 H -0.0115 0.9451 0.4263 0.025 Uiso 1 1 calc R . . C718 C -0.0648(3) 0.7877(3) 0.4589(2) 0.0257(7) Uani 1 1 d . . . H718 H -0.1423 0.8041 0.4154 0.031 Uiso 1 1 calc R . . C719 C -0.0068(4) 0.6838(3) 0.5259(2) 0.0282(8) Uani 1 1 d . . . H719 H -0.0367 0.6143 0.5380 0.034 Uiso 1 1 calc R . . C720 C 0.0989(4) 0.6960(3) 0.5739(2) 0.0251(7) Uani 1 1 d . . . H720 H 0.1576 0.6362 0.6250 0.030 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 Fe1 0.0137(2) 0.0122(2) 0.0103(2) -0.00051(15) -0.00304(16) -0.00426(16) Fe7 0.0155(2) 0.0190(2) 0.0111(2) -0.00328(16) 0.00089(16) -0.00635(17) C1 0.0106(14) 0.0088(12) 0.0105(13) -0.0018(10) -0.0002(10) -0.0026(10) B2 0.0130(16) 0.0101(14) 0.0115(15) -0.0015(11) -0.0009(12) -0.0041(12) B3 0.0149(16) 0.0116(14) 0.0070(14) -0.0017(11) -0.0004(12) -0.0041(13) B4 0.0152(17) 0.0118(14) 0.0110(15) -0.0010(12) 0.0002(12) -0.0073(13) B5 0.0137(17) 0.0146(15) 0.0139(16) -0.0024(12) -0.0025(13) -0.0035(13) B6 0.0149(17) 0.0094(14) 0.0144(16) -0.0001(12) -0.0029(13) -0.0034(13) C7 0.0121(14) 0.0093(12) 0.0121(13) -0.0008(10) -0.0031(11) -0.0021(11) B8 0.0134(16) 0.0137(15) 0.0130(15) -0.0003(12) -0.0033(13) -0.0040(13) B9 0.0128(17) 0.0149(15) 0.0159(16) -0.0026(12) -0.0009(13) -0.0042(13) B10 0.0129(16) 0.0124(15) 0.0152(16) -0.0014(12) -0.0021(13) -0.0034(13) B11 0.0146(17) 0.0112(14) 0.0153(16) -0.0011(12) -0.0038(13) -0.0044(13) B12 0.0195(18) 0.0113(15) 0.0133(16) -0.0007(12) -0.0044(13) -0.0045(13) C11 0.0125(14) 0.0120(13) 0.0092(13) -0.0005(10) -0.0022(11) -0.0063(11) C12 0.0174(15) 0.0134(13) 0.0106(13) -0.0010(10) -0.0035(11) -0.0055(11) C13 0.0203(16) 0.0170(14) 0.0186(15) -0.0084(12) -0.0040(12) -0.0042(12) C14 0.0172(16) 0.0287(16) 0.0125(14) -0.0065(12) 0.0008(12) -0.0057(13) C15 0.0163(15) 0.0183(14) 0.0130(14) 0.0013(11) 0.0004(11) -0.0055(12) C16 0.0155(15) 0.0141(13) 0.0136(14) 0.0003(11) -0.0017(11) -0.0038(11) C111 0.0116(14) 0.0125(13) 0.0113(13) -0.0014(10) -0.0038(11) -0.0028(11) C112 0.0166(15) 0.0121(13) 0.0133(14) -0.0017(11) -0.0052(11) -0.0038(11) C113 0.0175(15) 0.0158(14) 0.0140(14) -0.0061(11) -0.0051(12) -0.0001(12) C114 0.0123(14) 0.0231(15) 0.0094(13) -0.0032(11) 0.0015(11) -0.0065(12) C115 0.0169(15) 0.0135(13) 0.0105(13) 0.0013(10) -0.0033(11) -0.0062(11) C116 0.0220(17) 0.0225(15) 0.0116(14) -0.0054(12) -0.0038(12) -0.0007(13) C117 0.0213(16) 0.0238(15) 0.0115(14) 0.0004(11) -0.0033(12) -0.0110(13) C118 0.0233(17) 0.0174(14) 0.0125(14) -0.0018(11) -0.0095(12) -0.0008(12) C119 0.0171(16) 0.0345(17) 0.0127(14) -0.0033(13) -0.0037(12) -0.0128(14) C120 0.039(2) 0.0202(15) 0.0118(14) 0.0001(12) -0.0102(13) -0.0148(14) C71 0.0146(14) 0.0115(13) 0.0106(13) -0.0025(10) -0.0013(11) -0.0046(11) C72 0.0251(17) 0.0120(13) 0.0142(14) -0.0015(11) -0.0003(12) -0.0078(12) C73 0.0265(17) 0.0153(14) 0.0171(15) -0.0068(12) 0.0038(13) -0.0058(13) C74 0.035(2) 0.0295(17) 0.0176(16) -0.0122(13) 0.0053(14) -0.0169(15) C75 0.0212(16) 0.0240(15) 0.0119(14) -0.0042(12) -0.0034(12) -0.0058(13) C76 0.0183(15) 0.0184(14) 0.0139(14) -0.0020(11) -0.0044(12) -0.0062(12) C711 0.0134(14) 0.0139(13) 0.0098(13) -0.0021(10) 0.0005(11) -0.0039(11) C712 0.0158(15) 0.0240(15) 0.0085(13) -0.0033(11) 0.0000(11) -0.0042(12) C713 0.0176(16) 0.0412(19) 0.0172(16) -0.0135(14) 0.0004(13) -0.0134(15) C714 0.0235(18) 0.0286(17) 0.0287(18) -0.0174(14) 0.0085(14) -0.0150(14) C715 0.0178(16) 0.0165(14) 0.0186(15) -0.0036(12) 0.0036(12) -0.0081(12) C716 0.0214(16) 0.0245(16) 0.0123(14) -0.0070(12) 0.0010(12) -0.0055(13) C717 0.0183(16) 0.0227(15) 0.0183(15) -0.0078(12) 0.0017(12) -0.0006(13) C718 0.0148(16) 0.0422(19) 0.0222(17) -0.0119(14) 0.0002(13) -0.0089(14) C719 0.0308(19) 0.0331(18) 0.0217(17) -0.0074(14) 0.0125(14) -0.0185(15) C720 0.0266(18) 0.0292(17) 0.0129(15) -0.0010(13) 0.0038(13) -0.0066(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C112 2.047(3) . ? Fe1 C114 2.047(3) . ? Fe1 C115 2.049(3) . ? Fe1 C113 2.050(3) . ? Fe1 C118 2.050(3) . ? Fe1 C117 2.052(3) . ? Fe1 C116 2.058(3) . ? Fe1 C120 2.060(3) . ? Fe1 C119 2.061(3) . ? Fe1 C111 2.078(3) . ? Fe7 C713 2.026(3) . ? Fe7 C714 2.035(3) . ? Fe7 C719 2.042(3) . ? Fe7 C718 2.051(3) . ? Fe7 C712 2.060(3) . ? Fe7 C720 2.061(3) . ? Fe7 C715 2.073(3) . ? Fe7 C717 2.073(3) . ? Fe7 C716 2.088(3) . ? Fe7 C711 2.133(3) . ? C1 C11 1.602(4) . ? C1 B3 1.724(4) . ? C1 B2 1.727(4) . ? C1 B4 1.744(4) . ? C1 B5 1.746(4) . ? C1 B6 1.758(4) . ? B2 C7 1.737(4) . ? B2 B6 1.766(4) . ? B2 B11 1.767(4) . ? B2 B3 1.778(4) . ? B2 H2 1.02(3) . ? B3 C7 1.710(4) . ? B3 B4 1.768(5) . ? B3 B8 1.773(5) . ? B3 H3 1.08(3) . ? B4 B9 1.773(5) . ? B4 B5 1.775(5) . ? B4 B8 1.779(5) . ? B4 H4 1.08(3) . ? B5 B6 1.774(5) . ? B5 B9 1.778(5) . ? B5 B10 1.784(5) . ? B5 H5 1.08(3) . ? B6 B10 1.768(5) . ? B6 B11 1.788(5) . ? B6 H6 1.11(3) . ? C7 C71 1.606(4) . ? C7 B8 1.733(4) . ? C7 B11 1.742(4) . ? C7 B12 1.764(4) . ? B8 B12 1.781(4) . ? B8 B9 1.788(5) . ? B8 H8 1.10(3) . ? B9 B12 1.782(5) . ? B9 B10 1.782(5) . ? B9 H9 1.07(3) . ? B10 B12 1.765(5) . ? B10 B11 1.776(5) . ? B10 H10 1.12(3) . ? B11 B12 1.771(5) . ? B11 H11 1.07(3) . ? B12 H12 1.06(3) . ? C11 C111 1.531(4) . ? C11 C12 1.554(4) . ? C11 C16 1.564(4) . ? C12 C13 1.532(4) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.535(4) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.532(4) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.530(4) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C111 C112 1.435(4) . ? C111 C115 1.443(4) . ? C112 C113 1.419(4) . ? C112 H112 1.0000 . ? C113 C114 1.426(4) . ? C113 H113 1.0000 . ? C114 C115 1.420(4) . ? C114 H114 1.0000 . ? C115 H115 1.0000 . ? C116 C120 1.423(4) . ? C116 C117 1.431(4) . ? C116 H116 1.0000 . ? C117 C118 1.425(4) . ? C117 H117 1.0000 . ? C118 C119 1.420(4) . ? C118 H118 1.0000 . ? C119 C120 1.419(4) . ? C119 H119 1.0000 . ? C120 H120 1.0000 . ? C71 C711 1.532(4) . ? C71 C76 1.547(4) . ? C71 C72 1.553(4) . ? C72 C73 1.534(4) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C73 C74 1.529(4) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 C75 1.535(4) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C75 C76 1.525(4) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C711 C712 1.435(4) . ? C711 C715 1.437(4) . ? C712 C713 1.424(4) . ? C712 H712 1.0000 . ? C713 C714 1.419(4) . ? C713 H713 1.0000 . ? C714 C715 1.410(4) . ? C714 H714 1.0000 . ? C715 H715 1.0000 . ? C716 C720 1.415(4) . ? C716 C717 1.430(4) . ? C716 H716 1.0000 . ? C717 C718 1.433(4) . ? C717 H717 1.0000 . ? C718 C719 1.418(4) . ? C718 H718 1.0000 . ? C719 C720 1.416(5) . ? C719 H719 1.0000 . ? C720 H720 1.0000 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C112 Fe1 C114 68.28(12) . . ? C112 Fe1 C115 68.44(12) . . ? C114 Fe1 C115 40.57(11) . . ? C112 Fe1 C113 40.53(11) . . ? C114 Fe1 C113 40.73(11) . . ? C115 Fe1 C113 68.48(12) . . ? C112 Fe1 C118 120.12(12) . . ? C114 Fe1 C118 123.36(12) . . ? C115 Fe1 C118 160.71(12) . . ? C113 Fe1 C118 105.95(12) . . ? C112 Fe1 C117 109.40(12) . . ? C114 Fe1 C117 161.55(12) . . ? C115 Fe1 C117 157.22(12) . . ? C113 Fe1 C117 125.62(12) . . ? C118 Fe1 C117 40.66(12) . . ? C112 Fe1 C116 128.46(12) . . ? C114 Fe1 C116 154.66(12) . . ? C115 Fe1 C116 121.67(12) . . ? C113 Fe1 C116 164.29(12) . . ? C118 Fe1 C116 68.39(12) . . ? C117 Fe1 C116 40.74(12) . . ? C112 Fe1 C120 165.40(12) . . ? C114 Fe1 C120 118.75(12) . . ? C115 Fe1 C120 107.83(12) . . ? C113 Fe1 C120 152.74(13) . . ? C118 Fe1 C120 68.17(13) . . ? C117 Fe1 C120 68.21(12) . . ? C116 Fe1 C120 40.43(12) . . ? C112 Fe1 C119 153.54(12) . . ? C114 Fe1 C119 105.49(12) . . ? C115 Fe1 C119 124.47(11) . . ? C113 Fe1 C119 117.99(12) . . ? C118 Fe1 C119 40.40(11) . . ? C117 Fe1 C119 67.98(12) . . ? C116 Fe1 C119 67.88(13) . . ? C120 Fe1 C119 40.30(12) . . ? C112 Fe1 C111 40.70(11) . . ? C114 Fe1 C111 68.55(12) . . ? C115 Fe1 C111 40.91(10) . . ? C113 Fe1 C111 68.55(11) . . ? C118 Fe1 C111 156.09(11) . . ? C117 Fe1 C111 122.50(12) . . ? C116 Fe1 C111 110.31(12) . . ? C120 Fe1 C111 127.38(12) . . ? C119 Fe1 C111 163.05(11) . . ? C713 Fe7 C714 40.90(12) . . ? C713 Fe7 C719 114.04(14) . . ? C714 Fe7 C719 101.30(13) . . ? C713 Fe7 C718 100.72(13) . . ? C714 Fe7 C718 117.24(13) . . ? C719 Fe7 C718 40.54(13) . . ? C713 Fe7 C712 40.78(12) . . ? C714 Fe7 C712 68.35(13) . . ? C719 Fe7 C712 151.28(13) . . ? C718 Fe7 C712 118.79(12) . . ? C713 Fe7 C720 151.25(13) . . ? C714 Fe7 C720 119.23(13) . . ? C719 Fe7 C720 40.36(13) . . ? C718 Fe7 C720 67.88(13) . . ? C712 Fe7 C720 167.61(12) . . ? C713 Fe7 C715 67.97(13) . . ? C714 Fe7 C715 40.14(12) . . ? C719 Fe7 C715 122.30(13) . . ? C718 Fe7 C715 155.35(12) . . ? C712 Fe7 C715 67.63(11) . . ? C720 Fe7 C715 111.08(12) . . ? C713 Fe7 C717 121.41(13) . . ? C714 Fe7 C717 155.49(13) . . ? C719 Fe7 C717 68.19(13) . . ? C718 Fe7 C717 40.65(12) . . ? C712 Fe7 C717 109.76(12) . . ? C720 Fe7 C717 67.77(12) . . ? C715 Fe7 C717 163.67(12) . . ? C713 Fe7 C716 161.04(12) . . ? C714 Fe7 C716 157.53(12) . . ? C719 Fe7 C716 67.49(13) . . ? C718 Fe7 C716 67.64(12) . . ? C712 Fe7 C716 130.56(12) . . ? C720 Fe7 C716 39.88(12) . . ? C715 Fe7 C716 128.49(12) . . ? C717 Fe7 C716 40.20(11) . . ? C713 Fe7 C711 67.72(12) . . ? C714 Fe7 C711 67.48(11) . . ? C719 Fe7 C711 161.59(12) . . ? C718 Fe7 C711 157.34(12) . . ? C712 Fe7 C711 39.98(10) . . ? C720 Fe7 C711 131.23(12) . . ? C715 Fe7 C711 39.93(10) . . ? C717 Fe7 C711 127.80(12) . . ? C716 Fe7 C711 117.31(12) . . ? C11 C1 B3 117.7(2) . . ? C11 C1 B2 117.2(2) . . ? B3 C1 B2 62.01(17) . . ? C11 C1 B4 121.2(2) . . ? B3 C1 B4 61.30(17) . . ? B2 C1 B4 111.5(2) . . ? C11 C1 B5 123.0(2) . . ? B3 C1 B5 110.9(2) . . ? B2 C1 B5 110.6(2) . . ? B4 C1 B5 61.15(18) . . ? C11 C1 B6 120.6(2) . . ? B3 C1 B6 111.2(2) . . ? B2 C1 B6 60.89(17) . . ? B4 C1 B6 110.7(2) . . ? B5 C1 B6 60.82(17) . . ? C1 B2 C7 104.3(2) . . ? C1 B2 B6 60.42(17) . . ? C7 B2 B6 107.2(2) . . ? C1 B2 B11 107.7(2) . . ? C7 B2 B11 59.63(17) . . ? B6 B2 B11 60.82(18) . . ? C1 B2 B3 58.92(16) . . ? C7 B2 B3 58.22(16) . . ? B6 B2 B3 108.3(2) . . ? B11 B2 B3 107.5(2) . . ? C1 B2 H2 122.7(15) . . ? C7 B2 H2 123.1(16) . . ? B6 B2 H2 122.5(15) . . ? B11 B2 H2 122.5(15) . . ? B3 B2 H2 120.6(15) . . ? C7 B3 C1 105.6(2) . . ? C7 B3 B4 107.1(2) . . ? C1 B3 B4 59.91(17) . . ? C7 B3 B8 59.66(17) . . ? C1 B3 B8 107.4(2) . . ? B4 B3 B8 60.30(19) . . ? C7 B3 B2 59.71(16) . . ? C1 B3 B2 59.07(17) . . ? B4 B3 B2 108.1(2) . . ? B8 B3 B2 108.4(2) . . ? C7 B3 H3 123.3(15) . . ? C1 B3 H3 121.1(15) . . ? B4 B3 H3 122.8(14) . . ? B8 B3 H3 124.0(15) . . ? B2 B3 H3 119.2(15) . . ? C1 B4 B3 58.79(17) . . ? C1 B4 B9 106.8(2) . . ? B3 B4 B9 108.2(2) . . ? C1 B4 B5 59.47(17) . . ? B3 B4 B5 107.6(2) . . ? B9 B4 B5 60.16(18) . . ? C1 B4 B8 106.3(2) . . ? B3 B4 B8 59.98(18) . . ? B9 B4 B8 60.43(18) . . ? B5 B4 B8 108.3(2) . . ? C1 B4 H4 124.1(15) . . ? B3 B4 H4 121.4(15) . . ? B9 B4 H4 121.4(15) . . ? B5 B4 H4 122.6(15) . . ? B8 B4 H4 120.6(15) . . ? C1 B5 B6 59.93(17) . . ? C1 B5 B4 59.38(17) . . ? B6 B5 B4 108.5(2) . . ? C1 B5 B9 106.5(2) . . ? B6 B5 B9 108.2(2) . . ? B4 B5 B9 59.86(18) . . ? C1 B5 B10 106.2(2) . . ? B6 B5 B10 59.58(18) . . ? B4 B5 B10 107.7(2) . . ? B9 B5 B10 60.04(18) . . ? C1 B5 H5 121.3(15) . . ? B6 B5 H5 121.6(15) . . ? B4 B5 H5 120.1(14) . . ? B9 B5 H5 122.8(15) . . ? B10 B5 H5 124.4(14) . . ? C1 B6 B2 58.68(17) . . ? C1 B6 B10 106.4(2) . . ? B2 B6 B10 107.7(2) . . ? C1 B6 B5 59.25(16) . . ? B2 B6 B5 107.5(2) . . ? B10 B6 B5 60.51(18) . . ? C1 B6 B11 105.4(2) . . ? B2 B6 B11 59.60(18) . . ? B10 B6 B11 59.91(18) . . ? B5 B6 B11 108.0(2) . . ? C1 B6 H6 121.4(14) . . ? B2 B6 H6 119.6(15) . . ? B10 B6 H6 124.7(14) . . ? B5 B6 H6 122.4(14) . . ? B11 B6 H6 123.1(14) . . ? C71 C7 B3 118.4(2) . . ? C71 C7 B8 119.7(2) . . ? B3 C7 B8 61.97(17) . . ? C71 C7 B2 118.8(2) . . ? B3 C7 B2 62.08(17) . . ? B8 C7 B2 112.2(2) . . ? C71 C7 B11 120.1(2) . . ? B3 C7 B11 111.8(2) . . ? B8 C7 B11 111.3(2) . . ? B2 C7 B11 61.02(17) . . ? C71 C7 B12 121.5(2) . . ? B3 C7 B12 111.3(2) . . ? B8 C7 B12 61.22(18) . . ? B2 C7 B12 110.3(2) . . ? B11 C7 B12 60.67(17) . . ? C7 B8 B3 58.38(17) . . ? C7 B8 B4 105.6(2) . . ? B3 B8 B4 59.72(18) . . ? C7 B8 B12 60.25(17) . . ? B3 B8 B12 107.7(2) . . ? B4 B8 B12 107.6(2) . . ? C7 B8 B9 106.7(2) . . ? B3 B8 B9 107.3(2) . . ? B4 B8 B9 59.63(18) . . ? B12 B8 B9 59.90(18) . . ? C7 B8 H8 119.7(15) . . ? B3 B8 H8 119.8(14) . . ? B4 B8 H8 124.5(14) . . ? B12 B8 H8 121.6(14) . . ? B9 B8 H8 125.7(15) . . ? B4 B9 B5 59.98(18) . . ? B4 B9 B12 107.8(2) . . ? B5 B9 B12 107.7(2) . . ? B4 B9 B10 107.8(2) . . ? B5 B9 B10 60.15(18) . . ? B12 B9 B10 59.39(18) . . ? B4 B9 B8 59.94(18) . . ? B5 B9 B8 107.8(2) . . ? B12 B9 B8 59.88(18) . . ? B10 B9 B8 107.3(2) . . ? B4 B9 H9 122.0(15) . . ? B5 B9 H9 123.2(16) . . ? B12 B9 H9 120.9(15) . . ? B10 B9 H9 122.6(15) . . ? B8 B9 H9 120.7(15) . . ? B12 B10 B6 108.8(2) . . ? B12 B10 B11 60.03(18) . . ? B6 B10 B11 60.62(19) . . ? B12 B10 B9 60.29(18) . . ? B6 B10 B9 108.3(2) . . ? B11 B10 B9 108.2(2) . . ? B12 B10 B5 108.1(2) . . ? B6 B10 B5 59.91(18) . . ? B11 B10 B5 108.1(2) . . ? B9 B10 B5 59.81(17) . . ? B12 B10 H10 120.6(15) . . ? B6 B10 H10 121.8(15) . . ? B11 B10 H10 121.3(14) . . ? B9 B10 H10 121.4(14) . . ? B5 B10 H10 122.5(14) . . ? C7 B11 B2 59.35(17) . . ? C7 B11 B12 60.28(17) . . ? B2 B11 B12 108.7(2) . . ? C7 B11 B10 106.4(2) . . ? B2 B11 B10 107.3(2) . . ? B12 B11 B10 59.70(19) . . ? C7 B11 B6 106.0(2) . . ? B2 B11 B6 59.58(18) . . ? B12 B11 B6 107.7(2) . . ? B10 B11 B6 59.47(18) . . ? C7 B11 H11 118.2(15) . . ? B2 B11 H11 117.2(15) . . ? B12 B11 H11 122.6(15) . . ? B10 B11 H11 128.2(15) . . ? B6 B11 H11 124.3(15) . . ? C7 B12 B10 105.9(2) . . ? C7 B12 B11 59.05(18) . . ? B10 B12 B11 60.27(19) . . ? C7 B12 B8 58.53(17) . . ? B10 B12 B8 108.3(2) . . ? B11 B12 B8 107.7(2) . . ? C7 B12 B9 105.6(2) . . ? B10 B12 B9 60.32(19) . . ? B11 B12 B9 108.4(2) . . ? B8 B12 B9 60.22(17) . . ? C7 B12 H12 121.4(16) . . ? B10 B12 H12 124.4(15) . . ? B11 B12 H12 121.3(15) . . ? B8 B12 H12 120.1(15) . . ? B9 B12 H12 123.6(16) . . ? C111 C11 C12 107.7(2) . . ? C111 C11 C16 108.1(2) . . ? C12 C11 C16 107.9(2) . . ? C111 C11 C1 108.1(2) . . ? C12 C11 C1 112.2(2) . . ? C16 C11 C1 112.8(2) . . ? C13 C12 C11 116.5(2) . . ? C13 C12 H12A 108.2 . . ? C11 C12 H12A 108.2 . . ? C13 C12 H12B 108.2 . . ? C11 C12 H12B 108.2 . . ? H12A C12 H12B 107.3 . . ? C12 C13 C14 111.0(2) . . ? C12 C13 H13A 109.4 . . ? C14 C13 H13A 109.4 . . ? C12 C13 H13B 109.4 . . ? C14 C13 H13B 109.4 . . ? H13A C13 H13B 108.0 . . ? C15 C14 C13 111.3(2) . . ? C15 C14 H14A 109.4 . . ? C13 C14 H14A 109.4 . . ? C15 C14 H14B 109.4 . . ? C13 C14 H14B 109.4 . . ? H14A C14 H14B 108.0 . . ? C16 C15 C14 111.2(2) . . ? C16 C15 H15A 109.4 . . ? C14 C15 H15A 109.4 . . ? C16 C15 H15B 109.4 . . ? C14 C15 H15B 109.4 . . ? H15A C15 H15B 108.0 . . ? C15 C16 C11 115.9(2) . . ? C15 C16 H16A 108.3 . . ? C11 C16 H16A 108.3 . . ? C15 C16 H16B 108.3 . . ? C11 C16 H16B 108.3 . . ? H16A C16 H16B 107.4 . . ? C112 C111 C115 106.4(2) . . ? C112 C111 C11 127.1(2) . . ? C115 C111 C11 126.3(2) . . ? C112 C111 Fe1 68.47(15) . . ? C115 C111 Fe1 68.48(16) . . ? C11 C111 Fe1 131.49(19) . . ? C113 C112 C111 109.1(2) . . ? C113 C112 Fe1 69.87(17) . . ? C111 C112 Fe1 70.83(16) . . ? C113 C112 H112 125.4 . . ? C111 C112 H112 125.4 . . ? Fe1 C112 H112 125.4 . . ? C112 C113 C114 107.7(2) . . ? C112 C113 Fe1 69.60(16) . . ? C114 C113 Fe1 69.52(16) . . ? C112 C113 H113 126.1 . . ? C114 C113 H113 126.1 . . ? Fe1 C113 H113 126.1 . . ? C115 C114 C113 108.3(2) . . ? C115 C114 Fe1 69.81(15) . . ? C113 C114 Fe1 69.76(15) . . ? C115 C114 H114 125.9 . . ? C113 C114 H114 125.9 . . ? Fe1 C114 H114 125.9 . . ? C114 C115 C111 108.5(2) . . ? C114 C115 Fe1 69.62(15) . . ? C111 C115 Fe1 70.62(15) . . ? C114 C115 H115 125.8 . . ? C111 C115 H115 125.8 . . ? Fe1 C115 H115 125.8 . . ? C120 C116 C117 107.8(3) . . ? C120 C116 Fe1 69.84(16) . . ? C117 C116 Fe1 69.38(16) . . ? C120 C116 H116 126.1 . . ? C117 C116 H116 126.1 . . ? Fe1 C116 H116 126.1 . . ? C118 C117 C116 107.9(3) . . ? C118 C117 Fe1 69.62(15) . . ? C116 C117 Fe1 69.88(16) . . ? C118 C117 H117 126.0 . . ? C116 C117 H117 126.0 . . ? Fe1 C117 H117 126.0 . . ? C119 C118 C117 107.8(3) . . ? C119 C118 Fe1 70.19(16) . . ? C117 C118 Fe1 69.72(16) . . ? C119 C118 H118 126.1 . . ? C117 C118 H118 126.1 . . ? Fe1 C118 H118 126.1 . . ? C120 C119 C118 108.5(3) . . ? C120 C119 Fe1 69.81(17) . . ? C118 C119 Fe1 69.40(16) . . ? C120 C119 H119 125.8 . . ? C118 C119 H119 125.8 . . ? Fe1 C119 H119 125.8 . . ? C119 C120 C116 108.0(3) . . ? C119 C120 Fe1 69.89(17) . . ? C116 C120 Fe1 69.73(17) . . ? C119 C120 H120 126.0 . . ? C116 C120 H120 126.0 . . ? Fe1 C120 H120 126.0 . . ? C711 C71 C76 112.2(2) . . ? C711 C71 C72 111.3(2) . . ? C76 C71 C72 108.1(2) . . ? C711 C71 C7 107.8(2) . . ? C76 C71 C7 107.7(2) . . ? C72 C71 C7 109.7(2) . . ? C73 C72 C71 113.8(2) . . ? C73 C72 H72A 108.8 . . ? C71 C72 H72A 108.8 . . ? C73 C72 H72B 108.8 . . ? C71 C72 H72B 108.8 . . ? H72A C72 H72B 107.7 . . ? C74 C73 C72 111.9(3) . . ? C74 C73 H73A 109.2 . . ? C72 C73 H73A 109.2 . . ? C74 C73 H73B 109.2 . . ? C72 C73 H73B 109.2 . . ? H73A C73 H73B 107.9 . . ? C73 C74 C75 110.8(2) . . ? C73 C74 H74A 109.5 . . ? C75 C74 H74A 109.5 . . ? C73 C74 H74B 109.5 . . ? C75 C74 H74B 109.5 . . ? H74A C74 H74B 108.1 . . ? C76 C75 C74 110.5(2) . . ? C76 C75 H75A 109.5 . . ? C74 C75 H75A 109.5 . . ? C76 C75 H75B 109.5 . . ? C74 C75 H75B 109.5 . . ? H75A C75 H75B 108.1 . . ? C75 C76 C71 113.6(2) . . ? C75 C76 H76A 108.9 . . ? C71 C76 H76A 108.9 . . ? C75 C76 H76B 108.9 . . ? C71 C76 H76B 108.9 . . ? H76A C76 H76B 107.7 . . ? C712 C711 C715 106.4(2) . . ? C712 C711 C71 125.2(2) . . ? C715 C711 C71 126.7(2) . . ? C712 C711 Fe7 67.26(16) . . ? C715 C711 Fe7 67.79(16) . . ? C71 C711 Fe7 141.11(19) . . ? C713 C712 C711 108.4(3) . . ? C713 C712 Fe7 68.32(16) . . ? C711 C712 Fe7 72.76(16) . . ? C713 C712 H712 125.8 . . ? C711 C712 H712 125.8 . . ? Fe7 C712 H712 125.8 . . ? C714 C713 C712 108.0(3) . . ? C714 C713 Fe7 69.90(18) . . ? C712 C713 Fe7 70.90(17) . . ? C714 C713 H713 126.0 . . ? C712 C713 H713 126.0 . . ? Fe7 C713 H713 126.0 . . ? C715 C714 C713 108.2(3) . . ? C715 C714 Fe7 71.39(17) . . ? C713 C714 Fe7 69.20(18) . . ? C715 C714 H714 125.9 . . ? C713 C714 H714 125.9 . . ? Fe7 C714 H714 125.9 . . ? C714 C715 C711 108.9(3) . . ? C714 C715 Fe7 68.47(18) . . ? C711 C715 Fe7 72.28(17) . . ? C714 C715 H715 125.6 . . ? C711 C715 H715 125.6 . . ? Fe7 C715 H715 125.6 . . ? C720 C716 C717 108.2(3) . . ? C720 C716 Fe7 69.05(18) . . ? C717 C716 Fe7 69.37(17) . . ? C720 C716 H716 125.9 . . ? C717 C716 H716 125.9 . . ? Fe7 C716 H716 125.9 . . ? C716 C717 C718 107.2(3) . . ? C716 C717 Fe7 70.43(17) . . ? C718 C717 Fe7 68.83(18) . . ? C716 C717 H717 126.4 . . ? C718 C717 H717 126.4 . . ? Fe7 C717 H717 126.4 . . ? C719 C718 C717 108.1(3) . . ? C719 C718 Fe7 69.41(18) . . ? C717 C718 Fe7 70.52(18) . . ? C719 C718 H718 126.0 . . ? C717 C718 H718 126.0 . . ? Fe7 C718 H718 126.0 . . ? C720 C719 C718 108.2(3) . . ? C720 C719 Fe7 70.53(18) . . ? C718 C719 Fe7 70.05(17) . . ? C720 C719 H719 125.9 . . ? C718 C719 H719 125.9 . . ? Fe7 C719 H719 125.9 . . ? C716 C720 C719 108.3(3) . . ? C716 C720 Fe7 71.07(16) . . ? C719 C720 Fe7 69.11(17) . . ? C716 C720 H720 125.8 . . ? C719 C720 H720 125.8 . . ? Fe7 C720 H720 125.8 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C11 C1 B2 C7 -146.5(2) . . . . ? B3 C1 B2 C7 -37.92(19) . . . . ? B4 C1 B2 C7 -0.5(3) . . . . ? B5 C1 B2 C7 65.5(2) . . . . ? B6 C1 B2 C7 101.9(2) . . . . ? C11 C1 B2 B6 111.6(2) . . . . ? B3 C1 B2 B6 -139.8(2) . . . . ? B4 C1 B2 B6 -102.4(2) . . . . ? B5 C1 B2 B6 -36.3(2) . . . . ? C11 C1 B2 B11 151.3(2) . . . . ? B3 C1 B2 B11 -100.1(2) . . . . ? B4 C1 B2 B11 -62.7(3) . . . . ? B5 C1 B2 B11 3.3(3) . . . . ? B6 C1 B2 B11 39.6(2) . . . . ? C11 C1 B2 B3 -108.6(2) . . . . ? B4 C1 B2 B3 37.4(2) . . . . ? B5 C1 B2 B3 103.5(2) . . . . ? B6 C1 B2 B3 139.8(2) . . . . ? C11 C1 B3 C7 146.7(2) . . . . ? B2 C1 B3 C7 38.9(2) . . . . ? B4 C1 B3 C7 -101.0(2) . . . . ? B5 C1 B3 C7 -64.0(3) . . . . ? B6 C1 B3 C7 1.7(3) . . . . ? C11 C1 B3 B4 -112.3(2) . . . . ? B2 C1 B3 B4 139.9(2) . . . . ? B5 C1 B3 B4 37.0(2) . . . . ? B6 C1 B3 B4 102.7(2) . . . . ? C11 C1 B3 B8 -150.8(2) . . . . ? B2 C1 B3 B8 101.4(2) . . . . ? B4 C1 B3 B8 -38.5(2) . . . . ? B5 C1 B3 B8 -1.5(3) . . . . ? B6 C1 B3 B8 64.2(3) . . . . ? C11 C1 B3 B2 107.8(2) . . . . ? B4 C1 B3 B2 -139.9(2) . . . . ? B5 C1 B3 B2 -102.9(2) . . . . ? B6 C1 B3 B2 -37.2(2) . . . . ? C1 B2 B3 C7 -135.5(2) . . . . ? B6 B2 B3 C7 -99.3(2) . . . . ? B11 B2 B3 C7 -35.0(2) . . . . ? C7 B2 B3 C1 135.5(2) . . . . ? B6 B2 B3 C1 36.3(2) . . . . ? B11 B2 B3 C1 100.5(2) . . . . ? C1 B2 B3 B4 -35.9(2) . . . . ? C7 B2 B3 B4 99.7(2) . . . . ? B6 B2 B3 B4 0.4(3) . . . . ? B11 B2 B3 B4 64.7(3) . . . . ? C1 B2 B3 B8 -99.7(2) . . . . ? C7 B2 B3 B8 35.8(2) . . . . ? B6 B2 B3 B8 -63.5(3) . . . . ? B11 B2 B3 B8 0.8(3) . . . . ? C11 C1 B4 B3 106.7(3) . . . . ? B2 C1 B4 B3 -37.7(2) . . . . ? B5 C1 B4 B3 -140.1(2) . . . . ? B6 C1 B4 B3 -103.5(2) . . . . ? C11 C1 B4 B9 -151.8(2) . . . . ? B3 C1 B4 B9 101.4(2) . . . . ? B2 C1 B4 B9 63.7(3) . . . . ? B5 C1 B4 B9 -38.6(2) . . . . ? B6 C1 B4 B9 -2.0(3) . . . . ? C11 C1 B4 B5 -113.2(3) . . . . ? B3 C1 B4 B5 140.1(2) . . . . ? B2 C1 B4 B5 102.4(2) . . . . ? B6 C1 B4 B5 36.6(2) . . . . ? C11 C1 B4 B8 144.8(2) . . . . ? B3 C1 B4 B8 38.1(2) . . . . ? B2 C1 B4 B8 0.4(3) . . . . ? B5 C1 B4 B8 -102.0(2) . . . . ? B6 C1 B4 B8 -65.4(3) . . . . ? C7 B3 B4 C1 98.5(2) . . . . ? B8 B3 B4 C1 136.8(2) . . . . ? B2 B3 B4 C1 35.52(19) . . . . ? C7 B3 B4 B9 -0.5(3) . . . . ? C1 B3 B4 B9 -99.0(2) . . . . ? B8 B3 B4 B9 37.9(2) . . . . ? B2 B3 B4 B9 -63.5(3) . . . . ? C7 B3 B4 B5 63.0(3) . . . . ? C1 B3 B4 B5 -35.4(2) . . . . ? B8 B3 B4 B5 101.4(2) . . . . ? B2 B3 B4 B5 0.1(3) . . . . ? C7 B3 B4 B8 -38.4(2) . . . . ? C1 B3 B4 B8 -136.8(2) . . . . ? B2 B3 B4 B8 -101.3(2) . . . . ? C11 C1 B5 B6 -109.4(3) . . . . ? B3 C1 B5 B6 103.2(2) . . . . ? B2 C1 B5 B6 36.4(2) . . . . ? B4 C1 B5 B6 140.3(2) . . . . ? C11 C1 B5 B4 110.3(3) . . . . ? B3 C1 B5 B4 -37.1(2) . . . . ? B2 C1 B5 B4 -103.9(2) . . . . ? B6 C1 B5 B4 -140.3(2) . . . . ? C11 C1 B5 B9 148.8(2) . . . . ? B3 C1 B5 B9 1.4(3) . . . . ? B2 C1 B5 B9 -65.5(3) . . . . ? B4 C1 B5 B9 38.4(2) . . . . ? B6 C1 B5 B9 -101.9(2) . . . . ? C11 C1 B5 B10 -148.4(2) . . . . ? B3 C1 B5 B10 64.2(3) . . . . ? B2 C1 B5 B10 -2.7(3) . . . . ? B4 C1 B5 B10 101.3(2) . . . . ? B6 C1 B5 B10 -39.0(2) . . . . ? B3 B4 B5 C1 35.1(2) . . . . ? B9 B4 B5 C1 136.4(2) . . . . ? B8 B4 B5 C1 98.5(2) . . . . ? C1 B4 B5 B6 -35.7(2) . . . . ? B3 B4 B5 B6 -0.5(3) . . . . ? B9 B4 B5 B6 100.7(2) . . . . ? B8 B4 B5 B6 62.9(3) . . . . ? C1 B4 B5 B9 -136.4(2) . . . . ? B3 B4 B5 B9 -101.3(2) . . . . ? B8 B4 B5 B9 -37.9(2) . . . . ? C1 B4 B5 B10 -98.7(2) . . . . ? B3 B4 B5 B10 -63.5(3) . . . . ? B9 B4 B5 B10 37.7(2) . . . . ? B8 B4 B5 B10 -0.2(3) . . . . ? C11 C1 B6 B2 -106.2(3) . . . . ? B3 C1 B6 B2 37.7(2) . . . . ? B4 C1 B6 B2 103.8(2) . . . . ? B5 C1 B6 B2 140.6(2) . . . . ? C11 C1 B6 B10 152.8(2) . . . . ? B3 C1 B6 B10 -63.4(3) . . . . ? B2 C1 B6 B10 -101.1(2) . . . . ? B4 C1 B6 B10 2.8(3) . . . . ? B5 C1 B6 B10 39.5(2) . . . . ? C11 C1 B6 B5 113.3(3) . . . . ? B3 C1 B6 B5 -102.9(2) . . . . ? B2 C1 B6 B5 -140.6(2) . . . . ? B4 C1 B6 B5 -36.7(2) . . . . ? C11 C1 B6 B11 -144.7(2) . . . . ? B3 C1 B6 B11 -0.8(3) . . . . ? B2 C1 B6 B11 -38.5(2) . . . . ? B4 C1 B6 B11 65.3(3) . . . . ? B5 C1 B6 B11 102.1(2) . . . . ? C7 B2 B6 C1 -97.0(2) . . . . ? B11 B2 B6 C1 -135.9(2) . . . . ? B3 B2 B6 C1 -35.62(19) . . . . ? C1 B2 B6 B10 98.7(2) . . . . ? C7 B2 B6 B10 1.7(3) . . . . ? B11 B2 B6 B10 -37.1(2) . . . . ? B3 B2 B6 B10 63.1(3) . . . . ? C1 B2 B6 B5 34.9(2) . . . . ? C7 B2 B6 B5 -62.1(3) . . . . ? B11 B2 B6 B5 -101.0(2) . . . . ? B3 B2 B6 B5 -0.7(3) . . . . ? C1 B2 B6 B11 135.9(2) . . . . ? C7 B2 B6 B11 38.85(19) . . . . ? B3 B2 B6 B11 100.3(2) . . . . ? B4 B5 B6 C1 35.4(2) . . . . ? B9 B5 B6 C1 98.9(2) . . . . ? B10 B5 B6 C1 135.5(2) . . . . ? C1 B5 B6 B2 -34.7(2) . . . . ? B4 B5 B6 B2 0.8(3) . . . . ? B9 B5 B6 B2 64.2(3) . . . . ? B10 B5 B6 B2 100.8(2) . . . . ? C1 B5 B6 B10 -135.5(2) . . . . ? B4 B5 B6 B10 -100.0(2) . . . . ? B9 B5 B6 B10 -36.6(2) . . . . ? C1 B5 B6 B11 -97.6(2) . . . . ? B4 B5 B6 B11 -62.2(3) . . . . ? B9 B5 B6 B11 1.3(3) . . . . ? B10 B5 B6 B11 37.9(2) . . . . ? C1 B3 C7 C71 -148.1(2) . . . . ? B4 B3 C7 C71 149.2(2) . . . . ? B8 B3 C7 C71 110.6(3) . . . . ? B2 B3 C7 C71 -109.5(3) . . . . ? C1 B3 C7 B8 101.4(2) . . . . ? B4 B3 C7 B8 38.7(2) . . . . ? B2 B3 C7 B8 140.0(2) . . . . ? C1 B3 C7 B2 -38.6(2) . . . . ? B4 B3 C7 B2 -101.3(2) . . . . ? B8 B3 C7 B2 -140.0(2) . . . . ? C1 B3 C7 B11 -1.9(3) . . . . ? B4 B3 C7 B11 -64.6(3) . . . . ? B8 B3 C7 B11 -103.3(2) . . . . ? B2 B3 C7 B11 36.7(2) . . . . ? C1 B3 C7 B12 63.8(3) . . . . ? B4 B3 C7 B12 1.1(3) . . . . ? B8 B3 C7 B12 -37.5(2) . . . . ? B2 B3 C7 B12 102.4(2) . . . . ? C1 B2 C7 C71 147.1(2) . . . . ? B6 B2 C7 C71 -149.9(2) . . . . ? B11 B2 C7 C71 -110.5(2) . . . . ? B3 B2 C7 C71 108.8(2) . . . . ? C1 B2 C7 B3 38.26(19) . . . . ? B6 B2 C7 B3 101.2(2) . . . . ? B11 B2 C7 B3 140.6(2) . . . . ? C1 B2 C7 B8 0.5(3) . . . . ? B6 B2 C7 B8 63.4(2) . . . . ? B11 B2 C7 B8 102.8(2) . . . . ? B3 B2 C7 B8 -37.8(2) . . . . ? C1 B2 C7 B11 -102.4(2) . . . . ? B6 B2 C7 B11 -39.4(2) . . . . ? B3 B2 C7 B11 -140.6(2) . . . . ? C1 B2 C7 B12 -65.8(2) . . . . ? B6 B2 C7 B12 -2.8(3) . . . . ? B11 B2 C7 B12 36.6(2) . . . . ? B3 B2 C7 B12 -104.0(2) . . . . ? C71 C7 B8 B3 -108.4(2) . . . . ? B2 C7 B8 B3 37.9(2) . . . . ? B11 C7 B8 B3 104.1(2) . . . . ? B12 C7 B8 B3 139.7(2) . . . . ? C71 C7 B8 B4 -146.5(2) . . . . ? B3 C7 B8 B4 -38.1(2) . . . . ? B2 C7 B8 B4 -0.2(3) . . . . ? B11 C7 B8 B4 66.0(3) . . . . ? B12 C7 B8 B4 101.6(2) . . . . ? C71 C7 B8 B12 111.9(3) . . . . ? B3 C7 B8 B12 -139.7(2) . . . . ? B2 C7 B8 B12 -101.8(2) . . . . ? B11 C7 B8 B12 -35.6(2) . . . . ? C71 C7 B8 B9 151.2(2) . . . . ? B3 C7 B8 B9 -100.4(2) . . . . ? B2 C7 B8 B9 -62.6(3) . . . . ? B11 C7 B8 B9 3.7(3) . . . . ? B12 C7 B8 B9 39.2(2) . . . . ? C1 B3 B8 C7 -98.2(2) . . . . ? B4 B3 B8 C7 -136.6(2) . . . . ? B2 B3 B8 C7 -35.8(2) . . . . ? C7 B3 B8 B4 136.6(2) . . . . ? C1 B3 B8 B4 38.34(19) . . . . ? B2 B3 B8 B4 100.7(2) . . . . ? C7 B3 B8 B12 36.1(2) . . . . ? C1 B3 B8 B12 -62.1(3) . . . . ? B4 B3 B8 B12 -100.4(2) . . . . ? B2 B3 B8 B12 0.3(3) . . . . ? C7 B3 B8 B9 99.3(2) . . . . ? C1 B3 B8 B9 1.0(3) . . . . ? B4 B3 B8 B9 -37.3(2) . . . . ? B2 B3 B8 B9 63.5(3) . . . . ? C1 B4 B8 C7 -0.1(3) . . . . ? B3 B4 B8 C7 37.44(19) . . . . ? B9 B4 B8 C7 -100.5(2) . . . . ? B5 B4 B8 C7 -62.7(3) . . . . ? C1 B4 B8 B3 -37.56(19) . . . . ? B9 B4 B8 B3 -137.9(2) . . . . ? B5 B4 B8 B3 -100.1(2) . . . . ? C1 B4 B8 B12 63.0(3) . . . . ? B3 B4 B8 B12 100.6(2) . . . . ? B9 B4 B8 B12 -37.3(2) . . . . ? B5 B4 B8 B12 0.4(3) . . . . ? C1 B4 B8 B9 100.3(2) . . . . ? B3 B4 B8 B9 137.9(2) . . . . ? B5 B4 B8 B9 37.8(2) . . . . ? C1 B4 B9 B5 38.3(2) . . . . ? B3 B4 B9 B5 100.2(2) . . . . ? B8 B4 B9 B5 137.9(2) . . . . ? C1 B4 B9 B12 -62.2(3) . . . . ? B3 B4 B9 B12 -0.3(3) . . . . ? B5 B4 B9 B12 -100.5(2) . . . . ? B8 B4 B9 B12 37.4(2) . . . . ? C1 B4 B9 B10 0.5(3) . . . . ? B3 B4 B9 B10 62.4(3) . . . . ? B5 B4 B9 B10 -37.8(2) . . . . ? B8 B4 B9 B10 100.1(2) . . . . ? C1 B4 B9 B8 -99.6(2) . . . . ? B3 B4 B9 B8 -37.7(2) . . . . ? B5 B4 B9 B8 -137.9(2) . . . . ? C1 B5 B9 B4 -38.21(19) . . . . ? B6 B5 B9 B4 -101.3(2) . . . . ? B10 B5 B9 B4 -137.7(2) . . . . ? C1 B5 B9 B12 62.5(3) . . . . ? B6 B5 B9 B12 -0.6(3) . . . . ? B4 B5 B9 B12 100.7(2) . . . . ? B10 B5 B9 B12 -37.0(2) . . . . ? C1 B5 B9 B10 99.5(2) . . . . ? B6 B5 B9 B10 36.4(2) . . . . ? B4 B5 B9 B10 137.7(2) . . . . ? C1 B5 B9 B8 -0.7(3) . . . . ? B6 B5 B9 B8 -63.8(3) . . . . ? B4 B5 B9 B8 37.5(2) . . . . ? B10 B5 B9 B8 -100.2(2) . . . . ? C7 B8 B9 B4 98.7(2) . . . . ? B3 B8 B9 B4 37.3(2) . . . . ? B12 B8 B9 B4 138.1(2) . . . . ? C7 B8 B9 B5 61.1(3) . . . . ? B3 B8 B9 B5 -0.2(3) . . . . ? B4 B8 B9 B5 -37.6(2) . . . . ? B12 B8 B9 B5 100.5(2) . . . . ? C7 B8 B9 B12 -39.4(2) . . . . ? B3 B8 B9 B12 -100.7(2) . . . . ? B4 B8 B9 B12 -138.1(2) . . . . ? C7 B8 B9 B10 -2.3(3) . . . . ? B3 B8 B9 B10 -63.6(3) . . . . ? B4 B8 B9 B10 -101.0(2) . . . . ? B12 B8 B9 B10 37.1(2) . . . . ? C1 B6 B10 B12 61.6(3) . . . . ? B2 B6 B10 B12 -0.1(3) . . . . ? B5 B6 B10 B12 100.5(2) . . . . ? B11 B6 B10 B12 -37.1(2) . . . . ? C1 B6 B10 B11 98.7(2) . . . . ? B2 B6 B10 B11 37.0(2) . . . . ? B5 B6 B10 B11 137.6(2) . . . . ? C1 B6 B10 B9 -2.4(3) . . . . ? B2 B6 B10 B9 -64.0(3) . . . . ? B5 B6 B10 B9 36.5(2) . . . . ? B11 B6 B10 B9 -101.0(2) . . . . ? C1 B6 B10 B5 -38.9(2) . . . . ? B2 B6 B10 B5 -100.6(2) . . . . ? B11 B6 B10 B5 -137.6(2) . . . . ? B4 B9 B10 B12 -100.5(2) . . . . ? B5 B9 B10 B12 -138.3(2) . . . . ? B8 B9 B10 B12 -37.3(2) . . . . ? B4 B9 B10 B6 1.2(3) . . . . ? B5 B9 B10 B6 -36.6(2) . . . . ? B12 B9 B10 B6 101.7(2) . . . . ? B8 B9 B10 B6 64.4(3) . . . . ? B4 B9 B10 B11 -63.0(3) . . . . ? B5 B9 B10 B11 -100.8(2) . . . . ? B12 B9 B10 B11 37.5(2) . . . . ? B8 B9 B10 B11 0.2(3) . . . . ? B4 B9 B10 B5 37.8(2) . . . . ? B12 B9 B10 B5 138.3(2) . . . . ? B8 B9 B10 B5 101.0(2) . . . . ? C1 B5 B10 B12 -62.5(3) . . . . ? B6 B5 B10 B12 -101.7(2) . . . . ? B4 B5 B10 B12 -0.2(3) . . . . ? B9 B5 B10 B12 37.5(2) . . . . ? C1 B5 B10 B6 39.2(2) . . . . ? B4 B5 B10 B6 101.5(2) . . . . ? B9 B5 B10 B6 139.2(2) . . . . ? C1 B5 B10 B11 1.0(3) . . . . ? B6 B5 B10 B11 -38.2(2) . . . . ? B4 B5 B10 B11 63.3(3) . . . . ? B9 B5 B10 B11 101.0(2) . . . . ? C1 B5 B10 B9 -100.0(2) . . . . ? B6 B5 B10 B9 -139.2(2) . . . . ? B4 B5 B10 B9 -37.7(2) . . . . ? C71 C7 B11 B2 108.4(3) . . . . ? B3 C7 B11 B2 -37.1(2) . . . . ? B8 C7 B11 B2 -104.3(2) . . . . ? B12 C7 B11 B2 -140.1(2) . . . . ? C71 C7 B11 B12 -111.6(3) . . . . ? B3 C7 B11 B12 103.0(2) . . . . ? B8 C7 B11 B12 35.8(2) . . . . ? B2 C7 B11 B12 140.1(2) . . . . ? C71 C7 B11 B10 -150.9(2) . . . . ? B3 C7 B11 B10 63.6(3) . . . . ? B8 C7 B11 B10 -3.6(3) . . . . ? B2 C7 B11 B10 100.7(2) . . . . ? B12 C7 B11 B10 -39.3(2) . . . . ? C71 C7 B11 B6 146.9(2) . . . . ? B3 C7 B11 B6 1.4(3) . . . . ? B8 C7 B11 B6 -65.8(3) . . . . ? B2 C7 B11 B6 38.5(2) . . . . ? B12 C7 B11 B6 -101.5(2) . . . . ? C1 B2 B11 C7 96.5(2) . . . . ? B6 B2 B11 C7 136.0(2) . . . . ? B3 B2 B11 C7 34.4(2) . . . . ? C1 B2 B11 B12 60.5(3) . . . . ? C7 B2 B11 B12 -36.0(2) . . . . ? B6 B2 B11 B12 100.0(2) . . . . ? B3 B2 B11 B12 -1.6(3) . . . . ? C1 B2 B11 B10 -2.6(3) . . . . ? C7 B2 B11 B10 -99.1(2) . . . . ? B6 B2 B11 B10 36.9(2) . . . . ? B3 B2 B11 B10 -64.7(3) . . . . ? C1 B2 B11 B6 -39.5(2) . . . . ? C7 B2 B11 B6 -136.0(2) . . . . ? B3 B2 B11 B6 -101.6(2) . . . . ? B12 B10 B11 C7 39.6(2) . . . . ? B6 B10 B11 C7 -99.2(2) . . . . ? B9 B10 B11 C7 2.0(3) . . . . ? B5 B10 B11 C7 -61.3(3) . . . . ? B12 B10 B11 B2 101.9(2) . . . . ? B6 B10 B11 B2 -36.9(2) . . . . ? B9 B10 B11 B2 64.3(3) . . . . ? B5 B10 B11 B2 1.0(3) . . . . ? B6 B10 B11 B12 -138.8(2) . . . . ? B9 B10 B11 B12 -37.6(2) . . . . ? B5 B10 B11 B12 -100.9(2) . . . . ? B12 B10 B11 B6 138.8(2) . . . . ? B9 B10 B11 B6 101.2(2) . . . . ? B5 B10 B11 B6 37.9(2) . . . . ? C1 B6 B11 C7 -0.4(3) . . . . ? B2 B6 B11 C7 -38.4(2) . . . . ? B10 B6 B11 C7 99.9(2) . . . . ? B5 B6 B11 C7 61.7(3) . . . . ? C1 B6 B11 B2 38.1(2) . . . . ? B10 B6 B11 B2 138.3(2) . . . . ? B5 B6 B11 B2 100.2(2) . . . . ? C1 B6 B11 B12 -63.6(3) . . . . ? B2 B6 B11 B12 -101.7(2) . . . . ? B10 B6 B11 B12 36.6(2) . . . . ? B5 B6 B11 B12 -1.5(3) . . . . ? C1 B6 B11 B10 -100.2(2) . . . . ? B2 B6 B11 B10 -138.3(2) . . . . ? B5 B6 B11 B10 -38.1(2) . . . . ? C71 C7 B12 B10 148.8(2) . . . . ? B3 C7 B12 B10 -64.2(3) . . . . ? B8 C7 B12 B10 -102.1(2) . . . . ? B2 C7 B12 B10 2.7(3) . . . . ? B11 C7 B12 B10 39.5(2) . . . . ? C71 C7 B12 B11 109.3(2) . . . . ? B3 C7 B12 B11 -103.7(2) . . . . ? B8 C7 B12 B11 -141.6(2) . . . . ? B2 C7 B12 B11 -36.8(2) . . . . ? C71 C7 B12 B8 -109.1(3) . . . . ? B3 C7 B12 B8 37.8(2) . . . . ? B2 C7 B12 B8 104.8(2) . . . . ? B11 C7 B12 B8 141.6(2) . . . . ? C71 C7 B12 B9 -148.2(2) . . . . ? B3 C7 B12 B9 -1.3(3) . . . . ? B8 C7 B12 B9 -39.1(2) . . . . ? B2 C7 B12 B9 65.6(3) . . . . ? B11 C7 B12 B9 102.4(2) . . . . ? B6 B10 B12 C7 -1.6(3) . . . . ? B11 B10 B12 C7 -38.91(19) . . . . ? B9 B10 B12 C7 99.2(2) . . . . ? B5 B10 B12 C7 61.9(3) . . . . ? B6 B10 B12 B11 37.3(2) . . . . ? B9 B10 B12 B11 138.1(2) . . . . ? B5 B10 B12 B11 100.9(2) . . . . ? B6 B10 B12 B8 -63.1(3) . . . . ? B11 B10 B12 B8 -100.4(2) . . . . ? B9 B10 B12 B8 37.7(2) . . . . ? B5 B10 B12 B8 0.5(3) . . . . ? B6 B10 B12 B9 -100.8(2) . . . . ? B11 B10 B12 B9 -138.1(2) . . . . ? B5 B10 B12 B9 -37.3(2) . . . . ? B2 B11 B12 C7 35.6(2) . . . . ? B10 B11 B12 C7 135.2(2) . . . . ? B6 B11 B12 C7 98.7(2) . . . . ? C7 B11 B12 B10 -135.2(2) . . . . ? B2 B11 B12 B10 -99.6(2) . . . . ? B6 B11 B12 B10 -36.5(2) . . . . ? C7 B11 B12 B8 -33.8(2) . . . . ? B2 B11 B12 B8 1.8(3) . . . . ? B10 B11 B12 B8 101.4(2) . . . . ? B6 B11 B12 B8 64.9(3) . . . . ? C7 B11 B12 B9 -97.5(2) . . . . ? B2 B11 B12 B9 -61.9(3) . . . . ? B10 B11 B12 B9 37.7(2) . . . . ? B6 B11 B12 B9 1.2(3) . . . . ? B3 B8 B12 C7 -35.3(2) . . . . ? B4 B8 B12 C7 -98.3(2) . . . . ? B9 B8 B12 C7 -135.5(2) . . . . ? C7 B8 B12 B10 97.8(2) . . . . ? B3 B8 B12 B10 62.4(3) . . . . ? B4 B8 B12 B10 -0.6(3) . . . . ? B9 B8 B12 B10 -37.8(2) . . . . ? C7 B8 B12 B11 34.0(2) . . . . ? B3 B8 B12 B11 -1.3(3) . . . . ? B4 B8 B12 B11 -64.3(3) . . . . ? B9 B8 B12 B11 -101.5(3) . . . . ? C7 B8 B12 B9 135.5(2) . . . . ? B3 B8 B12 B9 100.2(2) . . . . ? B4 B8 B12 B9 37.2(2) . . . . ? B4 B9 B12 C7 0.9(3) . . . . ? B5 B9 B12 C7 -62.4(3) . . . . ? B10 B9 B12 C7 -99.7(2) . . . . ? B8 B9 B12 C7 38.3(2) . . . . ? B4 B9 B12 B10 100.6(2) . . . . ? B5 B9 B12 B10 37.3(2) . . . . ? B8 B9 B12 B10 138.0(2) . . . . ? B4 B9 B12 B11 62.9(3) . . . . ? B5 B9 B12 B11 -0.4(3) . . . . ? B10 B9 B12 B11 -37.7(2) . . . . ? B8 B9 B12 B11 100.3(2) . . . . ? B4 B9 B12 B8 -37.4(2) . . . . ? B5 B9 B12 B8 -100.7(2) . . . . ? B10 B9 B12 B8 -138.0(2) . . . . ? B3 C1 C11 C111 -35.8(3) . . . . ? B2 C1 C11 C111 35.2(3) . . . . ? B4 C1 C11 C111 -107.4(3) . . . . ? B5 C1 C11 C111 178.8(2) . . . . ? B6 C1 C11 C111 105.8(2) . . . . ? B3 C1 C11 C12 -154.3(2) . . . . ? B2 C1 C11 C12 -83.4(3) . . . . ? B4 C1 C11 C12 134.1(2) . . . . ? B5 C1 C11 C12 60.3(3) . . . . ? B6 C1 C11 C12 -12.7(3) . . . . ? B3 C1 C11 C16 83.6(3) . . . . ? B2 C1 C11 C16 154.5(2) . . . . ? B4 C1 C11 C16 12.0(3) . . . . ? B5 C1 C11 C16 -61.8(3) . . . . ? B6 C1 C11 C16 -134.8(2) . . . . ? C111 C11 C12 C13 164.3(2) . . . . ? C16 C11 C12 C13 47.9(3) . . . . ? C1 C11 C12 C13 -76.9(3) . . . . ? C11 C12 C13 C14 -53.2(3) . . . . ? C12 C13 C14 C15 54.8(3) . . . . ? C13 C14 C15 C16 -55.4(3) . . . . ? C14 C15 C16 C11 53.9(3) . . . . ? C111 C11 C16 C15 -164.3(2) . . . . ? C12 C11 C16 C15 -48.2(3) . . . . ? C1 C11 C16 C15 76.3(3) . . . . ? C12 C11 C111 C112 -150.1(3) . . . . ? C16 C11 C111 C112 -33.8(3) . . . . ? C1 C11 C111 C112 88.5(3) . . . . ? C12 C11 C111 C115 35.5(3) . . . . ? C16 C11 C111 C115 151.8(3) . . . . ? C1 C11 C111 C115 -85.9(3) . . . . ? C12 C11 C111 Fe1 -56.9(3) . . . . ? C16 C11 C111 Fe1 59.3(3) . . . . ? C1 C11 C111 Fe1 -178.34(18) . . . . ? C114 Fe1 C111 C112 -81.20(17) . . . . ? C115 Fe1 C111 C112 -118.8(2) . . . . ? C113 Fe1 C111 C112 -37.30(16) . . . . ? C118 Fe1 C111 C112 43.6(3) . . . . ? C117 Fe1 C111 C112 82.16(19) . . . . ? C116 Fe1 C111 C112 125.93(17) . . . . ? C120 Fe1 C111 C112 168.31(16) . . . . ? C119 Fe1 C111 C112 -153.4(4) . . . . ? C112 Fe1 C111 C115 118.8(2) . . . . ? C114 Fe1 C111 C115 37.55(16) . . . . ? C113 Fe1 C111 C115 81.46(18) . . . . ? C118 Fe1 C111 C115 162.4(3) . . . . ? C117 Fe1 C111 C115 -159.09(16) . . . . ? C116 Fe1 C111 C115 -115.32(17) . . . . ? C120 Fe1 C111 C115 -72.9(2) . . . . ? C119 Fe1 C111 C115 -34.7(4) . . . . ? C112 Fe1 C111 C11 -121.1(3) . . . . ? C114 Fe1 C111 C11 157.7(3) . . . . ? C115 Fe1 C111 C11 120.1(3) . . . . ? C113 Fe1 C111 C11 -158.4(3) . . . . ? C118 Fe1 C111 C11 -77.5(4) . . . . ? C117 Fe1 C111 C11 -39.0(3) . . . . ? C116 Fe1 C111 C11 4.8(3) . . . . ? C120 Fe1 C111 C11 47.2(3) . . . . ? C119 Fe1 C111 C11 85.4(4) . . . . ? C115 C111 C112 C113 1.4(3) . . . . ? C11 C111 C112 C113 -173.9(2) . . . . ? Fe1 C111 C112 C113 59.59(19) . . . . ? C115 C111 C112 Fe1 -58.21(19) . . . . ? C11 C111 C112 Fe1 126.5(3) . . . . ? C114 Fe1 C112 C113 -37.87(16) . . . . ? C115 Fe1 C112 C113 -81.67(17) . . . . ? C118 Fe1 C112 C113 79.08(19) . . . . ? C117 Fe1 C112 C113 122.57(17) . . . . ? C116 Fe1 C112 C113 164.31(16) . . . . ? C120 Fe1 C112 C113 -159.5(4) . . . . ? C119 Fe1 C112 C113 43.2(3) . . . . ? C111 Fe1 C112 C113 -119.8(2) . . . . ? C114 Fe1 C112 C111 81.92(17) . . . . ? C115 Fe1 C112 C111 38.12(16) . . . . ? C113 Fe1 C112 C111 119.8(2) . . . . ? C118 Fe1 C112 C111 -161.13(16) . . . . ? C117 Fe1 C112 C111 -117.64(17) . . . . ? C116 Fe1 C112 C111 -75.89(19) . . . . ? C120 Fe1 C112 C111 -39.7(5) . . . . ? C119 Fe1 C112 C111 163.0(2) . . . . ? C111 C112 C113 C114 -0.9(3) . . . . ? Fe1 C112 C113 C114 59.28(19) . . . . ? C111 C112 C113 Fe1 -60.18(19) . . . . ? C114 Fe1 C113 C112 119.1(2) . . . . ? C115 Fe1 C113 C112 81.57(16) . . . . ? C118 Fe1 C113 C112 -117.95(17) . . . . ? C117 Fe1 C113 C112 -77.93(19) . . . . ? C116 Fe1 C113 C112 -51.4(5) . . . . ? C120 Fe1 C113 C112 168.9(2) . . . . ? C119 Fe1 C113 C112 -159.79(15) . . . . ? C111 Fe1 C113 C112 37.45(15) . . . . ? C112 Fe1 C113 C114 -119.1(2) . . . . ? C115 Fe1 C113 C114 -37.49(16) . . . . ? C118 Fe1 C113 C114 122.99(18) . . . . ? C117 Fe1 C113 C114 163.01(16) . . . . ? C116 Fe1 C113 C114 -170.5(4) . . . . ? C120 Fe1 C113 C114 49.8(3) . . . . ? C119 Fe1 C113 C114 81.15(18) . . . . ? C111 Fe1 C113 C114 -81.61(18) . . . . ? C112 C113 C114 C115 0.0(3) . . . . ? Fe1 C113 C114 C115 59.38(19) . . . . ? C112 C113 C114 Fe1 -59.33(19) . . . . ? C112 Fe1 C114 C115 -81.78(18) . . . . ? C113 Fe1 C114 C115 -119.5(2) . . . . ? C118 Fe1 C114 C115 165.61(16) . . . . ? C117 Fe1 C114 C115 -168.1(3) . . . . ? C116 Fe1 C114 C115 54.5(3) . . . . ? C120 Fe1 C114 C115 84.0(2) . . . . ? C119 Fe1 C114 C115 125.40(18) . . . . ? C111 Fe1 C114 C115 -37.85(16) . . . . ? C112 Fe1 C114 C113 37.70(16) . . . . ? C115 Fe1 C114 C113 119.5(2) . . . . ? C118 Fe1 C114 C113 -74.9(2) . . . . ? C117 Fe1 C114 C113 -48.6(4) . . . . ? C116 Fe1 C114 C113 174.0(2) . . . . ? C120 Fe1 C114 C113 -156.48(17) . . . . ? C119 Fe1 C114 C113 -115.12(17) . . . . ? C111 Fe1 C114 C113 81.62(17) . . . . ? C113 C114 C115 C111 0.8(3) . . . . ? Fe1 C114 C115 C111 60.17(18) . . . . ? C113 C114 C115 Fe1 -59.35(19) . . . . ? C112 C111 C115 C114 -1.3(3) . . . . ? C11 C111 C115 C114 174.0(2) . . . . ? Fe1 C111 C115 C114 -59.55(19) . . . . ? C112 C111 C115 Fe1 58.20(18) . . . . ? C11 C111 C115 Fe1 -126.4(3) . . . . ? C112 Fe1 C115 C114 81.36(18) . . . . ? C113 Fe1 C115 C114 37.63(17) . . . . ? C118 Fe1 C115 C114 -38.9(4) . . . . ? C117 Fe1 C115 C114 170.3(3) . . . . ? C116 Fe1 C115 C114 -155.82(17) . . . . ? C120 Fe1 C115 C114 -113.65(19) . . . . ? C119 Fe1 C115 C114 -72.3(2) . . . . ? C111 Fe1 C115 C114 119.3(2) . . . . ? C112 Fe1 C115 C111 -37.94(16) . . . . ? C114 Fe1 C115 C111 -119.3(2) . . . . ? C113 Fe1 C115 C111 -81.66(17) . . . . ? C118 Fe1 C115 C111 -158.2(3) . . . . ? C117 Fe1 C115 C111 51.0(4) . . . . ? C116 Fe1 C115 C111 84.89(19) . . . . ? C120 Fe1 C115 C111 127.06(17) . . . . ? C119 Fe1 C115 C111 168.39(16) . . . . ? C112 Fe1 C116 C120 166.73(16) . . . . ? C114 Fe1 C116 C120 41.8(3) . . . . ? C115 Fe1 C116 C120 80.3(2) . . . . ? C113 Fe1 C116 C120 -152.8(4) . . . . ? C118 Fe1 C116 C120 -81.28(19) . . . . ? C117 Fe1 C116 C120 -119.1(2) . . . . ? C119 Fe1 C116 C120 -37.59(17) . . . . ? C111 Fe1 C116 C120 124.32(18) . . . . ? C112 Fe1 C116 C117 -74.2(2) . . . . ? C114 Fe1 C116 C117 160.8(2) . . . . ? C115 Fe1 C116 C117 -160.69(17) . . . . ? C113 Fe1 C116 C117 -33.7(5) . . . . ? C118 Fe1 C116 C117 37.78(17) . . . . ? C120 Fe1 C116 C117 119.1(2) . . . . ? C119 Fe1 C116 C117 81.47(18) . . . . ? C111 Fe1 C116 C117 -116.62(17) . . . . ? C120 C116 C117 C118 0.1(3) . . . . ? Fe1 C116 C117 C118 -59.46(19) . . . . ? C120 C116 C117 Fe1 59.51(19) . . . . ? C112 Fe1 C117 C118 -113.98(18) . . . . ? C114 Fe1 C117 C118 -34.6(4) . . . . ? C115 Fe1 C117 C118 165.7(3) . . . . ? C113 Fe1 C117 C118 -71.6(2) . . . . ? C116 Fe1 C117 C118 119.0(2) . . . . ? C120 Fe1 C117 C118 81.42(19) . . . . ? C119 Fe1 C117 C118 37.84(17) . . . . ? C111 Fe1 C117 C118 -157.21(16) . . . . ? C112 Fe1 C117 C116 126.98(18) . . . . ? C114 Fe1 C117 C116 -153.6(3) . . . . ? C115 Fe1 C117 C116 46.6(4) . . . . ? C113 Fe1 C117 C116 169.34(17) . . . . ? C118 Fe1 C117 C116 -119.0(2) . . . . ? C120 Fe1 C117 C116 -37.62(18) . . . . ? C119 Fe1 C117 C116 -81.21(19) . . . . ? C111 Fe1 C117 C116 83.75(19) . . . . ? C116 C117 C118 C119 -0.5(3) . . . . ? Fe1 C117 C118 C119 -60.11(19) . . . . ? C116 C117 C118 Fe1 59.62(19) . . . . ? C112 Fe1 C118 C119 -156.24(17) . . . . ? C114 Fe1 C118 C119 -73.7(2) . . . . ? C115 Fe1 C118 C119 -44.4(4) . . . . ? C113 Fe1 C118 C119 -114.66(18) . . . . ? C117 Fe1 C118 C119 118.7(2) . . . . ? C116 Fe1 C118 C119 80.83(19) . . . . ? C120 Fe1 C118 C119 37.16(18) . . . . ? C111 Fe1 C118 C119 172.4(2) . . . . ? C112 Fe1 C118 C117 85.1(2) . . . . ? C114 Fe1 C118 C117 167.58(17) . . . . ? C115 Fe1 C118 C117 -163.1(3) . . . . ? C113 Fe1 C118 C117 126.65(18) . . . . ? C116 Fe1 C118 C117 -37.86(17) . . . . ? C120 Fe1 C118 C117 -81.53(19) . . . . ? C119 Fe1 C118 C117 -118.7(2) . . . . ? C111 Fe1 C118 C117 53.7(3) . . . . ? C117 C118 C119 C120 0.7(3) . . . . ? Fe1 C118 C119 C120 -59.1(2) . . . . ? C117 C118 C119 Fe1 59.82(19) . . . . ? C112 Fe1 C119 C120 171.3(2) . . . . ? C114 Fe1 C119 C120 -116.41(18) . . . . ? C115 Fe1 C119 C120 -76.4(2) . . . . ? C113 Fe1 C119 C120 -158.40(16) . . . . ? C118 Fe1 C119 C120 119.9(2) . . . . ? C117 Fe1 C119 C120 81.83(19) . . . . ? C116 Fe1 C119 C120 37.70(16) . . . . ? C111 Fe1 C119 C120 -49.5(4) . . . . ? C112 Fe1 C119 C118 51.5(3) . . . . ? C114 Fe1 C119 C118 123.69(18) . . . . ? C115 Fe1 C119 C118 163.71(17) . . . . ? C113 Fe1 C119 C118 81.71(19) . . . . ? C117 Fe1 C119 C118 -38.07(17) . . . . ? C116 Fe1 C119 C118 -82.19(19) . . . . ? C120 Fe1 C119 C118 -119.9(2) . . . . ? C111 Fe1 C119 C118 -169.4(3) . . . . ? C118 C119 C120 C116 -0.7(3) . . . . ? Fe1 C119 C120 C116 -59.5(2) . . . . ? C118 C119 C120 Fe1 58.8(2) . . . . ? C117 C116 C120 C119 0.4(3) . . . . ? Fe1 C116 C120 C119 59.6(2) . . . . ? C117 C116 C120 Fe1 -59.2(2) . . . . ? C112 Fe1 C120 C119 -164.6(4) . . . . ? C114 Fe1 C120 C119 79.87(19) . . . . ? C115 Fe1 C120 C119 122.67(17) . . . . ? C113 Fe1 C120 C119 45.2(3) . . . . ? C118 Fe1 C120 C119 -37.25(16) . . . . ? C117 Fe1 C120 C119 -81.20(18) . . . . ? C116 Fe1 C120 C119 -119.1(2) . . . . ? C111 Fe1 C120 C119 163.79(16) . . . . ? C112 Fe1 C120 C116 -45.5(5) . . . . ? C114 Fe1 C120 C116 -161.02(16) . . . . ? C115 Fe1 C120 C116 -118.22(17) . . . . ? C113 Fe1 C120 C116 164.3(2) . . . . ? C118 Fe1 C120 C116 81.86(18) . . . . ? C117 Fe1 C120 C116 37.91(17) . . . . ? C119 Fe1 C120 C116 119.1(2) . . . . ? C111 Fe1 C120 C116 -77.1(2) . . . . ? B3 C7 C71 C711 88.4(3) . . . . ? B8 C7 C71 C711 160.5(2) . . . . ? B2 C7 C71 C711 16.4(3) . . . . ? B11 C7 C71 C711 -54.9(3) . . . . ? B12 C7 C71 C711 -126.9(2) . . . . ? B3 C7 C71 C76 -150.4(2) . . . . ? B8 C7 C71 C76 -78.3(3) . . . . ? B2 C7 C71 C76 137.7(2) . . . . ? B11 C7 C71 C76 66.3(3) . . . . ? B12 C7 C71 C76 -5.7(3) . . . . ? B3 C7 C71 C72 -33.0(3) . . . . ? B8 C7 C71 C72 39.2(3) . . . . ? B2 C7 C71 C72 -104.9(2) . . . . ? B11 C7 C71 C72 -176.2(2) . . . . ? B12 C7 C71 C72 111.7(3) . . . . ? C711 C71 C72 C73 71.5(3) . . . . ? C76 C71 C72 C73 -52.1(3) . . . . ? C7 C71 C72 C73 -169.3(2) . . . . ? C71 C72 C73 C74 53.8(3) . . . . ? C72 C73 C74 C75 -54.2(3) . . . . ? C73 C74 C75 C76 56.0(3) . . . . ? C74 C75 C76 C71 -57.9(3) . . . . ? C711 C71 C76 C75 -68.4(3) . . . . ? C72 C71 C76 C75 54.6(3) . . . . ? C7 C71 C76 C75 173.1(2) . . . . ? C76 C71 C711 C712 160.0(3) . . . . ? C72 C71 C711 C712 38.7(4) . . . . ? C7 C71 C711 C712 -81.6(3) . . . . ? C76 C71 C711 C715 -36.9(4) . . . . ? C72 C71 C711 C715 -158.2(3) . . . . ? C7 C71 C711 C715 81.5(3) . . . . ? C76 C71 C711 Fe7 63.0(4) . . . . ? C72 C71 C711 Fe7 -58.2(4) . . . . ? C7 C71 C711 Fe7 -178.6(2) . . . . ? C713 Fe7 C711 C712 38.28(18) . . . . ? C714 Fe7 C711 C712 82.70(19) . . . . ? C719 Fe7 C711 C712 137.7(4) . . . . ? C718 Fe7 C711 C712 -24.3(4) . . . . ? C720 Fe7 C711 C712 -167.45(18) . . . . ? C715 Fe7 C711 C712 120.1(2) . . . . ? C717 Fe7 C711 C712 -75.0(2) . . . . ? C716 Fe7 C711 C712 -121.55(18) . . . . ? C713 Fe7 C711 C715 -81.84(19) . . . . ? C714 Fe7 C711 C715 -37.43(18) . . . . ? C719 Fe7 C711 C715 17.5(5) . . . . ? C718 Fe7 C711 C715 -144.5(3) . . . . ? C712 Fe7 C711 C715 -120.1(2) . . . . ? C720 Fe7 C711 C715 72.4(2) . . . . ? C717 Fe7 C711 C715 164.90(17) . . . . ? C716 Fe7 C711 C715 118.32(18) . . . . ? C713 Fe7 C711 C71 156.7(3) . . . . ? C714 Fe7 C711 C71 -158.9(3) . . . . ? C719 Fe7 C711 C71 -103.9(5) . . . . ? C718 Fe7 C711 C71 94.1(4) . . . . ? C712 Fe7 C711 C71 118.4(4) . . . . ? C720 Fe7 C711 C71 -49.0(3) . . . . ? C715 Fe7 C711 C71 -121.4(4) . . . . ? C717 Fe7 C711 C71 43.5(3) . . . . ? C716 Fe7 C711 C71 -3.1(3) . . . . ? C715 C711 C712 C713 -2.7(3) . . . . ? C71 C711 C712 C713 163.2(3) . . . . ? Fe7 C711 C712 C713 -59.28(19) . . . . ? C715 C711 C712 Fe7 56.59(19) . . . . ? C71 C711 C712 Fe7 -137.5(3) . . . . ? C714 Fe7 C712 C713 38.30(18) . . . . ? C719 Fe7 C712 C713 -35.1(3) . . . . ? C718 Fe7 C712 C713 -71.8(2) . . . . ? C720 Fe7 C712 C713 168.2(5) . . . . ? C715 Fe7 C712 C713 81.7(2) . . . . ? C717 Fe7 C712 C713 -115.6(2) . . . . ? C716 Fe7 C712 C713 -156.02(18) . . . . ? C711 Fe7 C712 C713 118.6(2) . . . . ? C713 Fe7 C712 C711 -118.6(2) . . . . ? C714 Fe7 C712 C711 -80.33(18) . . . . ? C719 Fe7 C712 C711 -153.7(2) . . . . ? C718 Fe7 C712 C711 169.56(16) . . . . ? C720 Fe7 C712 C711 49.6(6) . . . . ? C715 Fe7 C712 C711 -36.89(16) . . . . ? C717 Fe7 C712 C711 125.82(17) . . . . ? C716 Fe7 C712 C711 85.4(2) . . . . ? C711 C712 C713 C714 1.8(3) . . . . ? Fe7 C712 C713 C714 -60.3(2) . . . . ? C711 C712 C713 Fe7 62.1(2) . . . . ? C719 Fe7 C713 C714 -79.2(2) . . . . ? C718 Fe7 C713 C714 -119.53(18) . . . . ? C712 Fe7 C713 C714 118.4(3) . . . . ? C720 Fe7 C713 C714 -56.4(3) . . . . ? C715 Fe7 C713 C714 37.58(16) . . . . ? C717 Fe7 C713 C714 -157.43(17) . . . . ? C716 Fe7 C713 C714 -169.7(3) . . . . ? C711 Fe7 C713 C714 80.84(18) . . . . ? C714 Fe7 C713 C712 -118.4(3) . . . . ? C719 Fe7 C713 C712 162.39(17) . . . . ? C718 Fe7 C713 C712 122.07(19) . . . . ? C720 Fe7 C713 C712 -174.8(2) . . . . ? C715 Fe7 C713 C712 -80.82(19) . . . . ? C717 Fe7 C713 C712 84.2(2) . . . . ? C716 Fe7 C713 C712 71.9(4) . . . . ? C711 Fe7 C713 C712 -37.55(16) . . . . ? C712 C713 C714 C715 -0.1(3) . . . . ? Fe7 C713 C714 C715 -61.0(2) . . . . ? C712 C713 C714 Fe7 60.9(2) . . . . ? C713 Fe7 C714 C715 118.7(2) . . . . ? C719 Fe7 C714 C715 -127.47(18) . . . . ? C718 Fe7 C714 C715 -167.23(16) . . . . ? C712 Fe7 C714 C715 80.53(18) . . . . ? C720 Fe7 C714 C715 -88.60(19) . . . . ? C717 Fe7 C714 C715 170.9(2) . . . . ? C716 Fe7 C714 C715 -70.0(4) . . . . ? C711 Fe7 C714 C715 37.24(16) . . . . ? C719 Fe7 C714 C713 113.81(19) . . . . ? C718 Fe7 C714 C713 74.1(2) . . . . ? C712 Fe7 C714 C713 -38.18(17) . . . . ? C720 Fe7 C714 C713 152.68(18) . . . . ? C715 Fe7 C714 C713 -118.7(2) . . . . ? C717 Fe7 C714 C713 52.2(3) . . . . ? C716 Fe7 C714 C713 171.2(3) . . . . ? C711 Fe7 C714 C713 -81.47(18) . . . . ? C713 C714 C715 C711 -1.6(3) . . . . ? Fe7 C714 C715 C711 -61.3(2) . . . . ? C713 C714 C715 Fe7 59.7(2) . . . . ? C712 C711 C715 C714 2.7(3) . . . . ? C71 C711 C715 C714 -163.0(3) . . . . ? Fe7 C711 C715 C714 58.9(2) . . . . ? C712 C711 C715 Fe7 -56.25(19) . . . . ? C71 C711 C715 Fe7 138.1(3) . . . . ? C713 Fe7 C715 C714 -38.28(17) . . . . ? C719 Fe7 C715 C714 67.0(2) . . . . ? C718 Fe7 C715 C714 28.1(4) . . . . ? C712 Fe7 C715 C714 -82.48(19) . . . . ? C720 Fe7 C715 C714 110.78(19) . . . . ? C717 Fe7 C715 C714 -166.5(4) . . . . ? C716 Fe7 C715 C714 152.68(18) . . . . ? C711 Fe7 C715 C714 -119.4(2) . . . . ? C713 Fe7 C715 C711 81.15(18) . . . . ? C714 Fe7 C715 C711 119.4(2) . . . . ? C719 Fe7 C715 C711 -173.54(17) . . . . ? C718 Fe7 C715 C711 147.5(3) . . . . ? C712 Fe7 C715 C711 36.94(16) . . . . ? C720 Fe7 C715 C711 -129.79(17) . . . . ? C717 Fe7 C715 C711 -47.1(5) . . . . ? C716 Fe7 C715 C711 -87.9(2) . . . . ? C713 Fe7 C716 C720 136.5(4) . . . . ? C714 Fe7 C716 C720 -25.7(4) . . . . ? C719 Fe7 C716 C720 37.77(19) . . . . ? C718 Fe7 C716 C720 81.8(2) . . . . ? C712 Fe7 C716 C720 -168.73(18) . . . . ? C715 Fe7 C716 C720 -76.4(2) . . . . ? C717 Fe7 C716 C720 120.1(3) . . . . ? C711 Fe7 C716 C720 -122.61(18) . . . . ? C713 Fe7 C716 C717 16.3(4) . . . . ? C714 Fe7 C716 C717 -145.8(3) . . . . ? C719 Fe7 C716 C717 -82.4(2) . . . . ? C718 Fe7 C716 C717 -38.35(18) . . . . ? C712 Fe7 C716 C717 71.1(2) . . . . ? C720 Fe7 C716 C717 -120.1(3) . . . . ? C715 Fe7 C716 C717 163.45(17) . . . . ? C711 Fe7 C716 C717 117.24(19) . . . . ? C720 C716 C717 C718 1.0(3) . . . . ? Fe7 C716 C717 C718 59.3(2) . . . . ? C720 C716 C717 Fe7 -58.2(2) . . . . ? C713 Fe7 C717 C716 -173.86(17) . . . . ? C714 Fe7 C717 C716 148.8(3) . . . . ? C719 Fe7 C717 C716 80.5(2) . . . . ? C718 Fe7 C717 C716 118.3(3) . . . . ? C712 Fe7 C717 C716 -130.20(18) . . . . ? C720 Fe7 C717 C716 36.79(18) . . . . ? C715 Fe7 C717 C716 -52.5(5) . . . . ? C711 Fe7 C717 C716 -88.9(2) . . . . ? C713 Fe7 C717 C718 67.9(2) . . . . ? C714 Fe7 C717 C718 30.6(4) . . . . ? C719 Fe7 C717 C718 -37.78(18) . . . . ? C712 Fe7 C717 C718 111.54(19) . . . . ? C720 Fe7 C717 C718 -81.47(19) . . . . ? C715 Fe7 C717 C718 -170.7(4) . . . . ? C716 Fe7 C717 C718 -118.3(3) . . . . ? C711 Fe7 C717 C718 152.79(17) . . . . ? C716 C717 C718 C719 -0.8(3) . . . . ? Fe7 C717 C718 C719 59.5(2) . . . . ? C716 C717 C718 Fe7 -60.3(2) . . . . ? C713 Fe7 C718 C719 114.6(2) . . . . ? C714 Fe7 C718 C719 74.8(2) . . . . ? C712 Fe7 C718 C719 153.78(19) . . . . ? C720 Fe7 C718 C719 -37.79(19) . . . . ? C715 Fe7 C718 C719 54.8(4) . . . . ? C717 Fe7 C718 C719 -119.0(3) . . . . ? C716 Fe7 C718 C719 -81.0(2) . . . . ? C711 Fe7 C718 C719 171.4(3) . . . . ? C713 Fe7 C718 C717 -126.43(18) . . . . ? C714 Fe7 C718 C717 -166.27(17) . . . . ? C719 Fe7 C718 C717 119.0(3) . . . . ? C712 Fe7 C718 C717 -87.3(2) . . . . ? C720 Fe7 C718 C717 81.17(19) . . . . ? C715 Fe7 C718 C717 173.8(2) . . . . ? C716 Fe7 C718 C717 37.93(17) . . . . ? C711 Fe7 C718 C717 -69.7(4) . . . . ? C717 C718 C719 C720 0.3(3) . . . . ? Fe7 C718 C719 C720 60.5(2) . . . . ? C717 C718 C719 Fe7 -60.2(2) . . . . ? C713 Fe7 C719 C720 163.26(18) . . . . ? C714 Fe7 C719 C720 122.3(2) . . . . ? C718 Fe7 C719 C720 -118.8(3) . . . . ? C712 Fe7 C719 C720 -172.5(2) . . . . ? C715 Fe7 C719 C720 85.0(2) . . . . ? C717 Fe7 C719 C720 -80.9(2) . . . . ? C716 Fe7 C719 C720 -37.33(18) . . . . ? C711 Fe7 C719 C720 71.8(4) . . . . ? C713 Fe7 C719 C718 -78.0(2) . . . . ? C714 Fe7 C719 C718 -119.0(2) . . . . ? C712 Fe7 C719 C718 -53.7(3) . . . . ? C720 Fe7 C719 C718 118.8(3) . . . . ? C715 Fe7 C719 C718 -156.22(18) . . . . ? C717 Fe7 C719 C718 37.87(19) . . . . ? C716 Fe7 C719 C718 81.4(2) . . . . ? C711 Fe7 C719 C718 -169.4(3) . . . . ? C717 C716 C720 C719 -0.9(3) . . . . ? Fe7 C716 C720 C719 -59.3(2) . . . . ? C717 C716 C720 Fe7 58.4(2) . . . . ? C718 C719 C720 C716 0.3(3) . . . . ? Fe7 C719 C720 C716 60.5(2) . . . . ? C718 C719 C720 Fe7 -60.2(2) . . . . ? C713 Fe7 C720 C716 -152.3(2) . . . . ? C714 Fe7 C720 C716 169.06(18) . . . . ? C719 Fe7 C720 C716 -119.1(3) . . . . ? C718 Fe7 C720 C716 -81.1(2) . . . . ? C712 Fe7 C720 C716 43.8(6) . . . . ? C715 Fe7 C720 C716 125.38(19) . . . . ? C717 Fe7 C720 C716 -37.08(19) . . . . ? C711 Fe7 C720 C716 84.4(2) . . . . ? C713 Fe7 C720 C719 -33.2(3) . . . . ? C714 Fe7 C720 C719 -71.8(2) . . . . ? C718 Fe7 C720 C719 37.96(19) . . . . ? C712 Fe7 C720 C719 162.9(5) . . . . ? C715 Fe7 C720 C719 -115.5(2) . . . . ? C717 Fe7 C720 C719 82.0(2) . . . . ? C716 Fe7 C720 C719 119.1(3) . . . . ? C711 Fe7 C720 C719 -156.49(18) . . . . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 0.466 _refine_diff_density_min -0.422 _refine_diff_density_rms 0.090 # Attachment 'X82197_0m.cif' data_x82197_0m _database_code_depnum_ccdc_archive 'CCDC 688283' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H40 B10 Fe2' _chemical_formula_weight 596.40 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n 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 8.7366(14) _cell_length_b 16.920(3) _cell_length_c 19.641(3) _cell_angle_alpha 90.00 _cell_angle_beta 100.783(7) _cell_angle_gamma 90.00 _cell_volume 2852.1(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9405 _cell_measurement_theta_min 2.43 _cell_measurement_theta_max 31.47 _exptl_crystal_description PLATE _exptl_crystal_colour red _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.48 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.389 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1240 _exptl_absorpt_coefficient_mu 1.037 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.728 _exptl_absorpt_correction_T_max 0.8195 _exptl_absorpt_process_details 'SADABS (Bruker, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 71682 _diffrn_reflns_av_R_equivalents 0.0462 _diffrn_reflns_av_sigmaI/netI 0.0318 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.41 _diffrn_reflns_theta_max 32.63 _reflns_number_total 9673 _reflns_number_gt 7902 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+1.4215P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9673 _refine_ls_number_parameters 395 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0458 _refine_ls_R_factor_gt 0.0323 _refine_ls_wR_factor_ref 0.0824 _refine_ls_wR_factor_gt 0.0760 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.005 _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 C1 C 0.13790(14) 0.04966(7) 0.72655(6) 0.0130(2) Uani 1 1 d . . . C2 C 0.23798(14) 0.10609(7) 0.80876(6) 0.0129(2) Uani 1 1 d . . . B3 B 0.10386(17) 0.14828(8) 0.74168(7) 0.0144(2) Uani 1 1 d . . . H3C H -0.0058(19) 0.1656(9) 0.7494(9) 0.017 Uiso 1 1 d . . . B4 B 0.13325(17) 0.11346(8) 0.65962(7) 0.0157(3) Uani 1 1 d . . . H4C H 0.0348(19) 0.1109(9) 0.6194(9) 0.019 Uiso 1 1 d . . . B5 B 0.27506(16) 0.03761(9) 0.67760(7) 0.0165(3) Uani 1 1 d . . . H5C H 0.2693(19) -0.0157(10) 0.6478(8) 0.020 Uiso 1 1 d . . . B6 B 0.32725(16) 0.03179(9) 0.77006(7) 0.0156(3) Uani 1 1 d . . . H6C H 0.3537(18) -0.0227(10) 0.7952(8) 0.019 Uiso 1 1 d . . . B7 B 0.28023(17) 0.19662(8) 0.78206(7) 0.0162(3) Uani 1 1 d . . . H7C H 0.2701(19) 0.2460(10) 0.8163(8) 0.019 Uiso 1 1 d . . . B8 B 0.22019(18) 0.20300(9) 0.69147(7) 0.0185(3) Uani 1 1 d . . . H8C H 0.1820(19) 0.2568(10) 0.6684(9) 0.022 Uiso 1 1 d . . . B9 B 0.32912(18) 0.13310(10) 0.65233(7) 0.0195(3) Uani 1 1 d . . . H9C H 0.359(2) 0.1414(10) 0.6032(9) 0.023 Uiso 1 1 d . . . B10 B 0.45031(17) 0.08087(10) 0.72013(8) 0.0190(3) Uani 1 1 d . . . H10C H 0.558(2) 0.0566(10) 0.7139(9) 0.023 Uiso 1 1 d . . . B11 B 0.42414(17) 0.12121(9) 0.79974(7) 0.0168(3) Uani 1 1 d . . . H11C H 0.5147(19) 0.1198(10) 0.8453(9) 0.020 Uiso 1 1 d . . . B12 B 0.41966(18) 0.18416(9) 0.72712(7) 0.0193(3) Uani 1 1 d . . . H12C H 0.511(2) 0.2265(10) 0.7256(9) 0.023 Uiso 1 1 d . . . Fe1 Fe -0.24296(2) -0.101591(11) 0.600528(9) 0.01504(5) Uani 1 1 d . . . C111 C 0.00915(14) -0.01761(7) 0.72173(6) 0.0140(2) Uani 1 1 d . . . C112 C -0.11570(15) 0.00015(8) 0.76456(6) 0.0183(2) Uani 1 1 d . . . H11A H -0.1554 0.0539 0.7544 0.027 Uiso 1 1 calc R . . H11B H -0.0704 -0.0042 0.8140 0.027 Uiso 1 1 calc R . . H11X H -0.2013 -0.0378 0.7528 0.027 Uiso 1 1 calc R . . C113 C 0.08473(16) -0.09767(8) 0.74416(7) 0.0201(3) Uani 1 1 d . . . H11D H 0.1289 -0.0963 0.7938 0.030 Uiso 1 1 calc R . . H11E H 0.1677 -0.1084 0.7180 0.030 Uiso 1 1 calc R . . H11F H 0.0058 -0.1394 0.7349 0.030 Uiso 1 1 calc R . . C114 C -0.07214(14) -0.02364(7) 0.64595(6) 0.0145(2) Uani 1 1 d . . . C115 C -0.21065(15) 0.01770(8) 0.61437(7) 0.0172(2) Uani 1 1 d . . . H115 H -0.2739 0.0535 0.6387 0.021 Uiso 1 1 calc R . . C116 C -0.24297(16) -0.00139(8) 0.54240(7) 0.0203(3) Uani 1 1 d . . . H116 H -0.3324 0.0189 0.5074 0.024 Uiso 1 1 calc R . . C117 C -0.12665(16) -0.05475(8) 0.52922(7) 0.0206(3) Uani 1 1 d . . . H117 H -0.1198 -0.0785 0.4832 0.025 Uiso 1 1 calc R . . C118 C -0.02211(15) -0.06900(8) 0.59256(7) 0.0173(2) Uani 1 1 d . . . H118 H 0.0708 -0.1046 0.5988 0.021 Uiso 1 1 calc R . . C119 C -0.43601(18) -0.13730(9) 0.63753(9) 0.0281(3) Uani 1 1 d . . . H119 H -0.5053 -0.1026 0.6597 0.034 Uiso 1 1 calc R . . C120 C -0.45339(17) -0.15363(9) 0.56532(9) 0.0271(3) Uani 1 1 d . . . H120 H -0.5375 -0.1328 0.5280 0.032 Uiso 1 1 calc R . . C121 C -0.33095(17) -0.20498(8) 0.55591(7) 0.0219(3) Uani 1 1 d . . . H121 H -0.3132 -0.2266 0.5107 0.026 Uiso 1 1 calc R . . C122 C -0.23795(16) -0.22035(8) 0.62190(7) 0.0206(3) Uani 1 1 d . . . H122 H -0.1428 -0.2544 0.6312 0.025 Uiso 1 1 calc R . . C123 C -0.30337(17) -0.17889(8) 0.67240(7) 0.0231(3) Uani 1 1 d . . . H123 H -0.2620 -0.1783 0.7234 0.028 Uiso 1 1 calc R . . Fe2 Fe 0.33946(2) 0.156321(11) 1.040788(9) 0.01700(5) Uani 1 1 d . . . C211 C 0.20057(14) 0.09682(7) 0.88457(6) 0.0143(2) Uani 1 1 d . . . C212 C 0.04189(15) 0.13369(9) 0.88884(7) 0.0193(2) Uani 1 1 d . . . H21A H 0.0251 0.1312 0.9368 0.029 Uiso 1 1 calc R . . H21B H -0.0409 0.1044 0.8586 0.029 Uiso 1 1 calc R . . H21C H 0.0403 0.1890 0.8738 0.029 Uiso 1 1 calc R . . C213 C 0.20802(16) 0.01011(8) 0.90776(6) 0.0184(2) Uani 1 1 d . . . H21D H 0.1930 0.0069 0.9559 0.028 Uiso 1 1 calc R . . H21E H 0.3100 -0.0120 0.9043 0.028 Uiso 1 1 calc R . . H21F H 0.1259 -0.0200 0.8779 0.028 Uiso 1 1 calc R . . C214 C 0.32506(15) 0.14234(8) 0.93528(6) 0.0152(2) Uani 1 1 d . . . C215 C 0.32038(16) 0.22429(8) 0.95347(6) 0.0190(2) Uani 1 1 d . . . H215 H 0.2339 0.2620 0.9359 0.023 Uiso 1 1 calc R . . C216 C 0.45988(17) 0.24262(9) 1.00097(7) 0.0225(3) Uani 1 1 d . . . H216 H 0.4884 0.2955 1.0223 0.027 Uiso 1 1 calc R . . C217 C 0.55116(16) 0.17288(9) 1.01302(7) 0.0218(3) Uani 1 1 d . . . H217 H 0.6551 0.1680 1.0443 0.026 Uiso 1 1 calc R . . C218 C 0.46839(15) 0.11107(8) 0.97284(6) 0.0175(2) Uani 1 1 d . . . H218 H 0.5040 0.0550 0.9715 0.021 Uiso 1 1 calc R . . C219 C 0.14899(18) 0.17990(11) 1.08452(7) 0.0293(3) Uani 1 1 d . . . H219 H 0.0582 0.2138 1.0641 0.035 Uiso 1 1 calc R . . C220 C 0.16271(18) 0.09743(10) 1.07419(7) 0.0284(3) Uani 1 1 d . . . H220 H 0.0831 0.0631 1.0450 0.034 Uiso 1 1 calc R . . C221 C 0.30906(18) 0.07189(10) 1.11212(7) 0.0258(3) Uani 1 1 d . . . H221 H 0.3505 0.0167 1.1145 0.031 Uiso 1 1 calc R . . C222 C 0.38551(17) 0.13894(9) 1.14599(7) 0.0241(3) Uani 1 1 d . . . H222 H 0.4911 0.1392 1.1763 0.029 Uiso 1 1 calc R . . C223 C 0.28756(18) 0.20573(10) 1.12908(7) 0.0264(3) Uani 1 1 d . . . H223 H 0.3116 0.2611 1.1456 0.032 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 C1 0.0139(5) 0.0137(5) 0.0115(5) -0.0005(4) 0.0027(4) 0.0008(4) C2 0.0144(5) 0.0131(5) 0.0111(5) 0.0002(4) 0.0018(4) -0.0001(4) B3 0.0179(6) 0.0132(6) 0.0117(6) 0.0007(4) 0.0018(5) 0.0019(5) B4 0.0194(6) 0.0166(6) 0.0111(6) 0.0014(5) 0.0030(5) -0.0010(5) B5 0.0150(6) 0.0207(7) 0.0146(6) -0.0037(5) 0.0048(5) -0.0009(5) B6 0.0146(6) 0.0171(6) 0.0148(6) -0.0019(5) 0.0022(5) 0.0012(5) B7 0.0215(7) 0.0141(6) 0.0125(6) 0.0008(5) 0.0020(5) -0.0031(5) B8 0.0243(7) 0.0174(7) 0.0133(6) 0.0022(5) 0.0021(5) -0.0035(6) B9 0.0208(7) 0.0255(7) 0.0132(6) -0.0015(5) 0.0054(5) -0.0068(6) B10 0.0146(6) 0.0262(7) 0.0170(6) -0.0042(5) 0.0053(5) -0.0024(5) B11 0.0152(6) 0.0200(7) 0.0152(6) -0.0010(5) 0.0029(5) -0.0028(5) B12 0.0210(7) 0.0227(7) 0.0144(6) -0.0003(5) 0.0037(5) -0.0073(6) Fe1 0.01538(9) 0.01501(9) 0.01449(9) -0.00089(6) 0.00217(6) -0.00216(6) C111 0.0149(5) 0.0138(5) 0.0131(5) 0.0000(4) 0.0022(4) -0.0012(4) C112 0.0169(6) 0.0246(6) 0.0141(5) -0.0027(5) 0.0048(4) -0.0054(5) C113 0.0237(6) 0.0145(6) 0.0205(6) 0.0019(5) -0.0002(5) -0.0011(5) C114 0.0156(5) 0.0151(5) 0.0130(5) -0.0011(4) 0.0033(4) -0.0021(4) C115 0.0178(6) 0.0159(6) 0.0174(6) -0.0003(4) 0.0017(4) -0.0012(5) C116 0.0228(6) 0.0199(6) 0.0165(6) 0.0028(5) -0.0011(5) -0.0037(5) C117 0.0252(7) 0.0234(7) 0.0138(5) -0.0022(5) 0.0054(5) -0.0073(5) C118 0.0178(6) 0.0185(6) 0.0168(6) -0.0037(4) 0.0058(4) -0.0029(5) C119 0.0223(7) 0.0205(7) 0.0452(9) -0.0028(6) 0.0158(6) -0.0046(5) C120 0.0181(6) 0.0221(7) 0.0377(8) 0.0045(6) -0.0034(6) -0.0050(5) C121 0.0261(7) 0.0182(6) 0.0202(6) -0.0018(5) 0.0010(5) -0.0063(5) C122 0.0210(6) 0.0164(6) 0.0235(6) 0.0022(5) 0.0016(5) -0.0021(5) C123 0.0278(7) 0.0218(7) 0.0209(6) -0.0001(5) 0.0074(5) -0.0096(5) Fe2 0.01982(9) 0.02137(10) 0.00989(8) -0.00011(6) 0.00303(6) -0.00291(7) C211 0.0163(5) 0.0165(6) 0.0102(5) 0.0006(4) 0.0030(4) -0.0005(4) C212 0.0178(6) 0.0269(7) 0.0137(5) -0.0022(5) 0.0045(4) 0.0018(5) C213 0.0241(6) 0.0174(6) 0.0132(5) 0.0030(4) 0.0022(5) -0.0038(5) C214 0.0187(6) 0.0174(6) 0.0099(5) 0.0008(4) 0.0034(4) -0.0020(5) C215 0.0271(7) 0.0176(6) 0.0123(5) -0.0001(4) 0.0042(5) -0.0025(5) C216 0.0314(7) 0.0224(7) 0.0139(6) -0.0018(5) 0.0044(5) -0.0100(6) C217 0.0203(6) 0.0310(7) 0.0138(6) 0.0005(5) 0.0025(5) -0.0085(5) C218 0.0174(6) 0.0232(6) 0.0120(5) 0.0017(4) 0.0028(4) -0.0015(5) C219 0.0247(7) 0.0471(9) 0.0172(6) 0.0034(6) 0.0068(5) 0.0068(7) C220 0.0262(7) 0.0462(9) 0.0145(6) 0.0002(6) 0.0081(5) -0.0116(7) C221 0.0320(8) 0.0299(8) 0.0182(6) 0.0039(5) 0.0116(5) -0.0026(6) C222 0.0259(7) 0.0356(8) 0.0110(5) 0.0027(5) 0.0035(5) -0.0002(6) C223 0.0347(8) 0.0323(8) 0.0135(6) -0.0031(5) 0.0077(5) 0.0023(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 C1 C111 1.5906(17) . ? C1 B5 1.6832(19) . ? C1 B4 1.6956(18) . ? C1 B3 1.7305(19) . ? C1 B6 1.7404(18) . ? C1 C2 1.9378(16) . ? C2 C211 1.5908(17) . ? C2 B7 1.6823(18) . ? C2 B11 1.6881(19) . ? C2 B6 1.7286(19) . ? C2 B3 1.7438(18) . ? B3 B4 1.779(2) . ? B3 B7 1.793(2) . ? B3 B8 1.799(2) . ? B3 H3C 1.040(16) . ? B4 B8 1.757(2) . ? B4 B5 1.773(2) . ? B4 B9 1.775(2) . ? B4 H4C 1.054(16) . ? B5 B10 1.760(2) . ? B5 B9 1.780(2) . ? B5 B6 1.790(2) . ? B5 H5C 1.071(16) . ? B6 B11 1.778(2) . ? B6 B10 1.789(2) . ? B6 H6C 1.052(16) . ? B7 B8 1.762(2) . ? B7 B11 1.779(2) . ? B7 B12 1.785(2) . ? B7 H7C 1.087(16) . ? B8 B9 1.780(2) . ? B8 B12 1.781(2) . ? B8 H8C 1.043(17) . ? B9 B12 1.759(2) . ? B9 B10 1.774(2) . ? B9 H9C 1.055(17) . ? B10 B11 1.760(2) . ? B10 B12 1.777(2) . ? B10 H10C 1.055(17) . ? B11 B12 1.775(2) . ? B11 H11C 1.078(17) . ? B12 H12C 1.079(17) . ? Fe1 C117 2.0384(14) . ? Fe1 C120 2.0390(14) . ? Fe1 C118 2.0407(13) . ? Fe1 C121 2.0413(14) . ? Fe1 C116 2.0439(14) . ? Fe1 C119 2.0484(15) . ? Fe1 C115 2.0491(13) . ? Fe1 C122 2.0515(14) . ? Fe1 C123 2.0641(14) . ? Fe1 C114 2.0651(12) . ? C111 C112 1.5268(17) . ? C111 C114 1.5281(17) . ? C111 C113 1.5350(18) . ? C112 H11A 0.9800 . ? C112 H11B 0.9800 . ? C112 H11X 0.9800 . ? C113 H11D 0.9800 . ? C113 H11E 0.9800 . ? C113 H11F 0.9800 . ? C114 C118 1.4322(17) . ? C114 C115 1.4343(18) . ? C115 C116 1.4258(18) . ? C115 H115 1.0000 . ? C116 C117 1.419(2) . ? C116 H116 1.0000 . ? C117 C118 1.4195(18) . ? C117 H117 1.0000 . ? C118 H118 1.0000 . ? C119 C123 1.418(2) . ? C119 C120 1.425(2) . ? C119 H119 1.0000 . ? C120 C121 1.417(2) . ? C120 H120 1.0000 . ? C121 C122 1.4189(19) . ? C121 H121 1.0000 . ? C122 C123 1.419(2) . ? C122 H122 1.0000 . ? C123 H123 1.0000 . ? Fe2 C216 2.0392(14) . ? Fe2 C217 2.0431(14) . ? Fe2 C215 2.0456(13) . ? Fe2 C220 2.0462(15) . ? Fe2 C218 2.0491(13) . ? Fe2 C219 2.0495(15) . ? Fe2 C223 2.0509(14) . ? Fe2 C222 2.0510(14) . ? Fe2 C221 2.0527(15) . ? Fe2 C214 2.0660(12) . ? C211 C213 1.5340(18) . ? C211 C212 1.5367(18) . ? C211 C214 1.5371(17) . ? C212 H21A 0.9800 . ? C212 H21B 0.9800 . ? C212 H21C 0.9800 . ? C213 H21D 0.9800 . ? C213 H21E 0.9800 . ? C213 H21F 0.9800 . ? C214 C218 1.4305(18) . ? C214 C215 1.4345(18) . ? C215 C216 1.4235(19) . ? C215 H215 1.0000 . ? C216 C217 1.419(2) . ? C216 H216 1.0000 . ? C217 C218 1.4233(19) . ? C217 H217 1.0000 . ? C218 H218 1.0000 . ? C219 C220 1.418(2) . ? C219 C223 1.423(2) . ? C219 H219 1.0000 . ? C220 C221 1.421(2) . ? C220 H220 1.0000 . ? C221 C222 1.418(2) . ? C221 H221 1.0000 . ? C222 C223 1.419(2) . ? C222 H222 1.0000 . ? C223 H223 1.0000 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C111 C1 B5 116.77(10) . . ? C111 C1 B4 119.69(10) . . ? B5 C1 B4 63.29(8) . . ? C111 C1 B3 123.91(10) . . ? B5 C1 B3 112.24(10) . . ? B4 C1 B3 62.57(8) . . ? C111 C1 B6 120.10(10) . . ? B5 C1 B6 63.04(8) . . ? B4 C1 B6 111.96(10) . . ? B3 C1 B6 105.15(9) . . ? C111 C1 C2 127.30(9) . . ? B5 C1 C2 106.09(9) . . ? B4 C1 C2 105.90(9) . . ? B3 C1 C2 56.43(7) . . ? B6 C1 C2 55.75(7) . . ? C211 C2 B7 118.49(10) . . ? C211 C2 B11 118.94(10) . . ? B7 C2 B11 63.73(8) . . ? C211 C2 B6 121.91(10) . . ? B7 C2 B6 112.44(10) . . ? B11 C2 B6 62.70(8) . . ? C211 C2 B3 121.38(10) . . ? B7 C2 B3 63.08(8) . . ? B11 C2 B3 112.52(10) . . ? B6 C2 B3 105.08(9) . . ? C211 C2 C1 126.28(9) . . ? B7 C2 C1 106.26(8) . . ? B11 C2 C1 106.30(9) . . ? B6 C2 C1 56.33(7) . . ? B3 C2 C1 55.77(7) . . ? C1 B3 C2 67.80(7) . . ? C1 B3 B4 57.76(7) . . ? C2 B3 B4 111.00(10) . . ? C1 B3 B7 110.78(10) . . ? C2 B3 B7 56.78(7) . . ? B4 B3 B7 107.10(10) . . ? C1 B3 B8 105.61(10) . . ? C2 B3 B8 104.84(10) . . ? B4 B3 B8 58.79(8) . . ? B7 B3 B8 58.73(8) . . ? C1 B3 H3C 119.3(9) . . ? C2 B3 H3C 120.8(9) . . ? B4 B3 H3C 121.3(9) . . ? B7 B3 H3C 123.1(9) . . ? B8 B3 H3C 124.5(9) . . ? C1 B4 B8 109.08(10) . . ? C1 B4 B5 58.01(8) . . ? B8 B4 B5 108.29(10) . . ? C1 B4 B9 107.35(10) . . ? B8 B4 B9 60.54(9) . . ? B5 B4 B9 60.21(9) . . ? C1 B4 B3 59.68(7) . . ? B8 B4 B3 61.17(8) . . ? B5 B4 B3 105.86(9) . . ? B9 B4 B3 108.41(10) . . ? C1 B4 H4C 116.9(9) . . ? B8 B4 H4C 122.7(9) . . ? B5 B4 H4C 124.2(9) . . ? B9 B4 H4C 127.7(9) . . ? B3 B4 H4C 117.1(9) . . ? C1 B5 B10 109.12(10) . . ? C1 B5 B4 58.69(8) . . ? B10 B5 B4 107.88(11) . . ? C1 B5 B9 107.69(10) . . ? B10 B5 B9 60.15(9) . . ? B4 B5 B9 59.96(9) . . ? C1 B5 B6 60.04(8) . . ? B10 B5 B6 60.51(8) . . ? B4 B5 B6 106.12(10) . . ? B9 B5 B6 107.60(10) . . ? C1 B5 H5C 116.6(9) . . ? B10 B5 H5C 123.9(9) . . ? B4 B5 H5C 122.8(9) . . ? B9 B5 H5C 126.9(9) . . ? B6 B5 H5C 119.0(9) . . ? C2 B6 C1 67.91(8) . . ? C2 B6 B11 57.54(8) . . ? C1 B6 B11 111.33(10) . . ? C2 B6 B10 105.69(10) . . ? C1 B6 B10 105.29(10) . . ? B11 B6 B10 59.12(8) . . ? C2 B6 B5 110.84(10) . . ? C1 B6 B5 56.92(7) . . ? B11 B6 B5 107.52(10) . . ? B10 B6 B5 58.91(8) . . ? C2 B6 H6C 120.6(9) . . ? C1 B6 H6C 119.2(9) . . ? B11 B6 H6C 122.9(9) . . ? B10 B6 H6C 124.3(9) . . ? B5 B6 H6C 121.1(9) . . ? C2 B7 B8 109.23(10) . . ? C2 B7 B11 58.29(8) . . ? B8 B7 B11 107.88(10) . . ? C2 B7 B12 107.18(10) . . ? B8 B7 B12 60.29(9) . . ? B11 B7 B12 59.74(9) . . ? C2 B7 B3 60.14(8) . . ? B8 B7 B3 60.81(8) . . ? B11 B7 B3 106.06(10) . . ? B12 B7 B3 107.82(10) . . ? C2 B7 H7C 117.4(9) . . ? B8 B7 H7C 122.3(9) . . ? B11 B7 H7C 124.6(9) . . ? B12 B7 H7C 127.5(9) . . ? B3 B7 H7C 117.5(9) . . ? B4 B8 B7 109.51(10) . . ? B4 B8 B9 60.25(8) . . ? B7 B8 B9 108.26(11) . . ? B4 B8 B12 108.17(11) . . ? B7 B8 B12 60.49(8) . . ? B9 B8 B12 59.21(9) . . ? B4 B8 B3 60.03(8) . . ? B7 B8 B3 60.46(8) . . ? B9 B8 B3 107.30(10) . . ? B12 B8 B3 107.70(10) . . ? B4 B8 H8C 121.1(9) . . ? B7 B8 H8C 120.1(9) . . ? B9 B8 H8C 123.1(9) . . ? B12 B8 H8C 122.4(9) . . ? B3 B8 H8C 121.3(9) . . ? B12 B9 B10 60.40(9) . . ? B12 B9 B4 108.31(10) . . ? B10 B9 B4 107.16(10) . . ? B12 B9 B5 108.32(10) . . ? B10 B9 B5 59.39(9) . . ? B4 B9 B5 59.83(8) . . ? B12 B9 B8 60.42(9) . . ? B10 B9 B8 107.39(10) . . ? B4 B9 B8 59.22(8) . . ? B5 B9 B8 106.94(10) . . ? B12 B9 H9C 123.2(10) . . ? B10 B9 H9C 122.5(9) . . ? B4 B9 H9C 120.4(9) . . ? B5 B9 H9C 120.0(9) . . ? B8 B9 H9C 123.4(9) . . ? B11 B10 B5 109.68(10) . . ? B11 B10 B9 108.37(11) . . ? B5 B10 B9 60.46(8) . . ? B11 B10 B12 60.23(8) . . ? B5 B10 B12 108.37(11) . . ? B9 B10 B12 59.39(9) . . ? B11 B10 B6 60.11(8) . . ? B5 B10 B6 60.57(8) . . ? B9 B10 B6 107.88(10) . . ? B12 B10 B6 107.42(10) . . ? B11 B10 H10C 121.4(9) . . ? B5 B10 H10C 120.0(9) . . ? B9 B10 H10C 121.8(9) . . ? B12 B10 H10C 122.8(9) . . ? B6 B10 H10C 121.6(9) . . ? C2 B11 B10 108.81(10) . . ? C2 B11 B12 107.37(10) . . ? B10 B11 B12 60.37(9) . . ? C2 B11 B6 59.77(8) . . ? B10 B11 B6 60.76(8) . . ? B12 B11 B6 108.04(10) . . ? C2 B11 B7 57.98(8) . . ? B10 B11 B7 108.01(10) . . ? B12 B11 B7 60.28(9) . . ? B6 B11 B7 105.70(10) . . ? C2 B11 H11C 118.8(9) . . ? B10 B11 H11C 122.1(9) . . ? B12 B11 H11C 125.6(9) . . ? B6 B11 H11C 119.0(9) . . ? B7 B11 H11C 124.0(9) . . ? B9 B12 B11 108.37(11) . . ? B9 B12 B10 60.21(9) . . ? B11 B12 B10 59.40(9) . . ? B9 B12 B8 60.37(9) . . ? B11 B12 B8 107.22(10) . . ? B10 B12 B8 107.22(10) . . ? B9 B12 B7 108.16(10) . . ? B11 B12 B7 59.98(8) . . ? B10 B12 B7 107.01(10) . . ? B8 B12 B7 59.21(8) . . ? B9 B12 H12C 121.5(9) . . ? B11 B12 H12C 121.1(9) . . ? B10 B12 H12C 121.8(9) . . ? B8 B12 H12C 123.2(9) . . ? B7 B12 H12C 122.3(9) . . ? C117 Fe1 C120 117.94(6) . . ? C117 Fe1 C118 40.73(5) . . ? C120 Fe1 C118 153.65(6) . . ? C117 Fe1 C121 103.55(6) . . ? C120 Fe1 C121 40.63(6) . . ? C118 Fe1 C121 118.96(6) . . ? C117 Fe1 C116 40.68(6) . . ? C120 Fe1 C116 105.24(6) . . ? C118 Fe1 C116 68.55(6) . . ? C121 Fe1 C116 120.69(6) . . ? C117 Fe1 C119 155.20(6) . . ? C120 Fe1 C119 40.80(7) . . ? C118 Fe1 C119 163.72(6) . . ? C121 Fe1 C119 68.32(6) . . ? C116 Fe1 C119 121.92(6) . . ? C117 Fe1 C115 68.54(5) . . ? C120 Fe1 C115 124.29(6) . . ? C118 Fe1 C115 68.61(5) . . ? C121 Fe1 C115 158.84(5) . . ? C116 Fe1 C115 40.77(5) . . ? C119 Fe1 C115 110.22(6) . . ? C117 Fe1 C122 121.81(6) . . ? C120 Fe1 C122 68.27(6) . . ? C118 Fe1 C122 107.22(6) . . ? C121 Fe1 C122 40.57(5) . . ? C116 Fe1 C122 157.59(6) . . ? C119 Fe1 C122 68.04(6) . . ? C115 Fe1 C122 160.13(5) . . ? C117 Fe1 C123 160.12(6) . . ? C120 Fe1 C123 68.20(6) . . ? C118 Fe1 C123 126.16(6) . . ? C121 Fe1 C123 68.08(6) . . ? C116 Fe1 C123 159.11(6) . . ? C119 Fe1 C123 40.33(6) . . ? C115 Fe1 C123 125.44(6) . . ? C122 Fe1 C123 40.35(6) . . ? C117 Fe1 C114 68.63(5) . . ? C120 Fe1 C114 162.78(6) . . ? C118 Fe1 C114 40.83(5) . . ? C121 Fe1 C114 156.41(6) . . ? C116 Fe1 C114 68.65(5) . . ? C119 Fe1 C114 127.70(6) . . ? C115 Fe1 C114 40.80(5) . . ? C122 Fe1 C114 123.45(5) . . ? C123 Fe1 C114 111.46(5) . . ? C112 C111 C114 107.46(10) . . ? C112 C111 C113 109.21(11) . . ? C114 C111 C113 108.50(10) . . ? C112 C111 C1 113.36(10) . . ? C114 C111 C1 107.48(9) . . ? C113 C111 C1 110.67(10) . . ? C111 C112 H11A 109.5 . . ? C111 C112 H11B 109.5 . . ? H11A C112 H11B 109.5 . . ? C111 C112 H11X 109.5 . . ? H11A C112 H11X 109.5 . . ? H11B C112 H11X 109.5 . . ? C111 C113 H11D 109.5 . . ? C111 C113 H11E 109.5 . . ? H11D C113 H11E 109.5 . . ? C111 C113 H11F 109.5 . . ? H11D C113 H11F 109.5 . . ? H11E C113 H11F 109.5 . . ? C118 C114 C115 107.04(11) . . ? C118 C114 C111 126.80(11) . . ? C115 C114 C111 126.12(11) . . ? C118 C114 Fe1 68.67(7) . . ? C115 C114 Fe1 69.00(7) . . ? C111 C114 Fe1 129.05(9) . . ? C116 C115 C114 108.23(11) . . ? C116 C115 Fe1 69.42(7) . . ? C114 C115 Fe1 70.20(7) . . ? C116 C115 H115 125.9 . . ? C114 C115 H115 125.9 . . ? Fe1 C115 H115 125.9 . . ? C117 C116 C115 108.02(11) . . ? C117 C116 Fe1 69.45(8) . . ? C115 C116 Fe1 69.81(7) . . ? C117 C116 H116 126.0 . . ? C115 C116 H116 126.0 . . ? Fe1 C116 H116 126.0 . . ? C116 C117 C118 108.27(11) . . ? C116 C117 Fe1 69.87(8) . . ? C118 C117 Fe1 69.72(7) . . ? C116 C117 H117 125.9 . . ? C118 C117 H117 125.9 . . ? Fe1 C117 H117 125.9 . . ? C117 C118 C114 108.43(12) . . ? C117 C118 Fe1 69.55(8) . . ? C114 C118 Fe1 70.50(7) . . ? C117 C118 H118 125.8 . . ? C114 C118 H118 125.8 . . ? Fe1 C118 H118 125.8 . . ? C123 C119 C120 108.05(13) . . ? C123 C119 Fe1 70.43(8) . . ? C120 C119 Fe1 69.24(8) . . ? C123 C119 H119 126.0 . . ? C120 C119 H119 126.0 . . ? Fe1 C119 H119 126.0 . . ? C121 C120 C119 107.83(13) . . ? C121 C120 Fe1 69.77(8) . . ? C119 C120 Fe1 69.95(8) . . ? C121 C120 H120 126.1 . . ? C119 C120 H120 126.1 . . ? Fe1 C120 H120 126.1 . . ? C120 C121 C122 108.10(13) . . ? C120 C121 Fe1 69.60(8) . . ? C122 C121 Fe1 70.10(8) . . ? C120 C121 H121 126.0 . . ? C122 C121 H121 126.0 . . ? Fe1 C121 H121 126.0 . . ? C121 C122 C123 108.12(13) . . ? C121 C122 Fe1 69.33(8) . . ? C123 C122 Fe1 70.30(8) . . ? C121 C122 H122 125.9 . . ? C123 C122 H122 125.9 . . ? Fe1 C122 H122 125.9 . . ? C119 C123 C122 107.89(13) . . ? C119 C123 Fe1 69.24(8) . . ? C122 C123 Fe1 69.35(8) . . ? C119 C123 H123 126.0 . . ? C122 C123 H123 126.0 . . ? Fe1 C123 H123 126.0 . . ? C216 Fe2 C217 40.68(6) . . ? C216 Fe2 C215 40.79(5) . . ? C217 Fe2 C215 68.59(6) . . ? C216 Fe2 C220 161.10(7) . . ? C217 Fe2 C220 158.05(7) . . ? C215 Fe2 C220 126.48(6) . . ? C216 Fe2 C218 68.40(6) . . ? C217 Fe2 C218 40.71(5) . . ? C215 Fe2 C218 68.44(5) . . ? C220 Fe2 C218 124.52(6) . . ? C216 Fe2 C219 122.61(7) . . ? C217 Fe2 C219 158.70(7) . . ? C215 Fe2 C219 107.26(6) . . ? C220 Fe2 C219 40.52(7) . . ? C218 Fe2 C219 159.07(6) . . ? C216 Fe2 C223 104.12(6) . . ? C217 Fe2 C223 121.62(6) . . ? C215 Fe2 C223 118.91(6) . . ? C220 Fe2 C223 68.16(6) . . ? C218 Fe2 C223 159.80(6) . . ? C219 Fe2 C223 40.63(6) . . ? C216 Fe2 C222 118.10(6) . . ? C217 Fe2 C222 105.77(6) . . ? C215 Fe2 C222 153.51(6) . . ? C220 Fe2 C222 67.96(6) . . ? C218 Fe2 C222 125.06(6) . . ? C219 Fe2 C222 68.12(6) . . ? C223 Fe2 C222 40.47(6) . . ? C216 Fe2 C221 154.43(6) . . ? C217 Fe2 C221 121.12(6) . . ? C215 Fe2 C221 164.33(6) . . ? C220 Fe2 C221 40.57(6) . . ? C218 Fe2 C221 109.98(6) . . ? C219 Fe2 C221 68.32(7) . . ? C223 Fe2 C221 68.24(6) . . ? C222 Fe2 C221 40.42(6) . . ? C216 Fe2 C214 68.67(5) . . ? C217 Fe2 C214 68.67(5) . . ? C215 Fe2 C214 40.83(5) . . ? C220 Fe2 C214 110.97(6) . . ? C218 Fe2 C214 40.68(5) . . ? C219 Fe2 C214 122.74(6) . . ? C223 Fe2 C214 155.95(6) . . ? C222 Fe2 C214 163.28(6) . . ? C221 Fe2 C214 127.84(6) . . ? C213 C211 C212 111.14(11) . . ? C213 C211 C214 107.53(10) . . ? C212 C211 C214 107.31(10) . . ? C213 C211 C2 111.55(10) . . ? C212 C211 C2 110.89(10) . . ? C214 C211 C2 108.22(10) . . ? C211 C212 H21A 109.5 . . ? C211 C212 H21B 109.5 . . ? H21A C212 H21B 109.5 . . ? C211 C212 H21C 109.5 . . ? H21A C212 H21C 109.5 . . ? H21B C212 H21C 109.5 . . ? C211 C213 H21D 109.5 . . ? C211 C213 H21E 109.5 . . ? H21D C213 H21E 109.5 . . ? C211 C213 H21F 109.5 . . ? H21D C213 H21F 109.5 . . ? H21E C213 H21F 109.5 . . ? C218 C214 C215 106.98(11) . . ? C218 C214 C211 126.43(11) . . ? C215 C214 C211 126.59(11) . . ? C218 C214 Fe2 69.02(7) . . ? C215 C214 Fe2 68.82(7) . . ? C211 C214 Fe2 127.61(9) . . ? C216 C215 C214 108.24(12) . . ? C216 C215 Fe2 69.37(8) . . ? C214 C215 Fe2 70.35(7) . . ? C216 C215 H215 125.9 . . ? C214 C215 H215 125.9 . . ? Fe2 C215 H215 125.9 . . ? C217 C216 C215 108.28(12) . . ? C217 C216 Fe2 69.80(8) . . ? C215 C216 Fe2 69.85(8) . . ? C217 C216 H216 125.9 . . ? C215 C216 H216 125.9 . . ? Fe2 C216 H216 125.9 . . ? C216 C217 C218 107.88(12) . . ? C216 C217 Fe2 69.51(8) . . ? C218 C217 Fe2 69.87(8) . . ? C216 C217 H217 126.1 . . ? C218 C217 H217 126.1 . . ? Fe2 C217 H217 126.1 . . ? C217 C218 C214 108.61(12) . . ? C217 C218 Fe2 69.42(8) . . ? C214 C218 Fe2 70.29(7) . . ? C217 C218 H218 125.7 . . ? C214 C218 H218 125.7 . . ? Fe2 C218 H218 125.7 . . ? C220 C219 C223 107.77(14) . . ? C220 C219 Fe2 69.61(9) . . ? C223 C219 Fe2 69.74(8) . . ? C220 C219 H219 126.1 . . ? C223 C219 H219 126.1 . . ? Fe2 C219 H219 126.1 . . ? C219 C220 C221 108.42(13) . . ? C219 C220 Fe2 69.86(9) . . ? C221 C220 Fe2 69.96(8) . . ? C219 C220 H220 125.8 . . ? C221 C220 H220 125.8 . . ? Fe2 C220 H220 125.8 . . ? C222 C221 C220 107.54(14) . . ? C222 C221 Fe2 69.73(8) . . ? C220 C221 Fe2 69.47(8) . . ? C222 C221 H221 126.2 . . ? C220 C221 H221 126.2 . . ? Fe2 C221 H221 126.2 . . ? C221 C222 C223 108.48(13) . . ? C221 C222 Fe2 69.85(8) . . ? C223 C222 Fe2 69.76(8) . . ? C221 C222 H222 125.8 . . ? C223 C222 H222 125.8 . . ? Fe2 C222 H222 125.8 . . ? C222 C223 C219 107.80(14) . . ? C222 C223 Fe2 69.77(8) . . ? C219 C223 Fe2 69.64(8) . . ? C222 C223 H223 126.1 . . ? C219 C223 H223 126.1 . . ? Fe2 C223 H223 126.1 . . ? 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 C111 C1 C2 C211 -3.27(17) . . . . ? B5 C1 C2 C211 -147.28(11) . . . . ? B4 C1 C2 C211 146.56(11) . . . . ? B3 C1 C2 C211 106.38(12) . . . . ? B6 C1 C2 C211 -107.40(12) . . . . ? C111 C1 C2 B7 -149.40(11) . . . . ? B5 C1 C2 B7 66.58(11) . . . . ? B4 C1 C2 B7 0.42(12) . . . . ? B3 C1 C2 B7 -39.76(9) . . . . ? B6 C1 C2 B7 106.47(11) . . . . ? C111 C1 C2 B11 143.86(11) . . . . ? B5 C1 C2 B11 -0.15(12) . . . . ? B4 C1 C2 B11 -66.31(11) . . . . ? B3 C1 C2 B11 -106.49(10) . . . . ? B6 C1 C2 B11 39.74(9) . . . . ? C111 C1 C2 B6 104.13(13) . . . . ? B5 C1 C2 B6 -39.89(9) . . . . ? B4 C1 C2 B6 -106.05(10) . . . . ? B3 C1 C2 B6 -146.22(10) . . . . ? C111 C1 C2 B3 -109.65(13) . . . . ? B5 C1 C2 B3 106.34(10) . . . . ? B4 C1 C2 B3 40.18(9) . . . . ? B6 C1 C2 B3 146.22(10) . . . . ? C111 C1 B3 C2 115.48(11) . . . . ? B5 C1 B3 C2 -95.05(10) . . . . ? B4 C1 B3 C2 -135.64(10) . . . . ? B6 C1 B3 C2 -28.43(9) . . . . ? C111 C1 B3 B4 -108.87(12) . . . . ? B5 C1 B3 B4 40.59(10) . . . . ? B6 C1 B3 B4 107.21(10) . . . . ? C2 C1 B3 B4 135.64(10) . . . . ? C111 C1 B3 B7 153.51(10) . . . . ? B5 C1 B3 B7 -57.02(12) . . . . ? B4 C1 B3 B7 -97.61(11) . . . . ? B6 C1 B3 B7 9.60(12) . . . . ? C2 C1 B3 B7 38.03(8) . . . . ? C111 C1 B3 B8 -144.55(11) . . . . ? B5 C1 B3 B8 4.92(13) . . . . ? B4 C1 B3 B8 -35.67(9) . . . . ? B6 C1 B3 B8 71.54(11) . . . . ? C2 C1 B3 B8 99.97(10) . . . . ? C211 C2 B3 C1 -115.04(11) . . . . ? B7 C2 B3 C1 136.48(10) . . . . ? B11 C2 B3 C1 94.89(10) . . . . ? B6 C2 B3 C1 28.63(9) . . . . ? C211 C2 B3 B4 -154.34(10) . . . . ? B7 C2 B3 B4 97.19(11) . . . . ? B11 C2 B3 B4 55.60(13) . . . . ? B6 C2 B3 B4 -10.67(12) . . . . ? C1 C2 B3 B4 -39.30(8) . . . . ? C211 C2 B3 B7 108.47(12) . . . . ? B11 C2 B3 B7 -41.59(10) . . . . ? B6 C2 B3 B7 -107.85(10) . . . . ? C1 C2 B3 B7 -136.48(10) . . . . ? C211 C2 B3 B8 143.85(11) . . . . ? B7 C2 B3 B8 35.38(9) . . . . ? B11 C2 B3 B8 -6.21(13) . . . . ? B6 C2 B3 B8 -72.47(11) . . . . ? C1 C2 B3 B8 -101.11(10) . . . . ? C111 C1 B4 B8 152.82(11) . . . . ? B5 C1 B4 B8 -100.11(11) . . . . ? B3 C1 B4 B8 37.50(10) . . . . ? B6 C1 B4 B8 -58.71(13) . . . . ? C2 C1 B4 B8 0.22(12) . . . . ? C111 C1 B4 B5 -107.07(12) . . . . ? B3 C1 B4 B5 137.61(10) . . . . ? B6 C1 B4 B5 41.40(9) . . . . ? C2 C1 B4 B5 100.33(9) . . . . ? C111 C1 B4 B9 -143.11(11) . . . . ? B5 C1 B4 B9 -36.03(10) . . . . ? B3 C1 B4 B9 101.57(11) . . . . ? B6 C1 B4 B9 5.36(13) . . . . ? C2 C1 B4 B9 64.29(11) . . . . ? C111 C1 B4 B3 115.32(12) . . . . ? B5 C1 B4 B3 -137.61(10) . . . . ? B6 C1 B4 B3 -96.21(10) . . . . ? C2 C1 B4 B3 -37.28(8) . . . . ? C2 B3 B4 C1 43.89(9) . . . . ? B7 B3 B4 C1 104.17(10) . . . . ? B8 B3 B4 C1 138.95(10) . . . . ? C1 B3 B4 B8 -138.95(10) . . . . ? C2 B3 B4 B8 -95.06(11) . . . . ? B7 B3 B4 B8 -34.79(9) . . . . ? C1 B3 B4 B5 -36.48(9) . . . . ? C2 B3 B4 B5 7.42(13) . . . . ? B7 B3 B4 B5 67.69(12) . . . . ? B8 B3 B4 B5 102.48(11) . . . . ? C1 B3 B4 B9 -99.75(11) . . . . ? C2 B3 B4 B9 -55.86(13) . . . . ? B7 B3 B4 B9 4.42(13) . . . . ? B8 B3 B4 B9 39.21(10) . . . . ? C111 C1 B5 B10 -148.70(11) . . . . ? B4 C1 B5 B10 99.76(12) . . . . ? B3 C1 B5 B10 59.48(13) . . . . ? B6 C1 B5 B10 -36.76(10) . . . . ? C2 C1 B5 B10 -0.27(13) . . . . ? C111 C1 B5 B4 111.54(11) . . . . ? B3 C1 B5 B4 -40.28(9) . . . . ? B6 C1 B5 B4 -136.52(10) . . . . ? C2 C1 B5 B4 -100.02(9) . . . . ? C111 C1 B5 B9 147.55(10) . . . . ? B4 C1 B5 B9 36.01(9) . . . . ? B3 C1 B5 B9 -4.27(13) . . . . ? B6 C1 B5 B9 -100.51(11) . . . . ? C2 C1 B5 B9 -64.02(11) . . . . ? C111 C1 B5 B6 -111.94(11) . . . . ? B4 C1 B5 B6 136.52(10) . . . . ? B3 C1 B5 B6 96.24(10) . . . . ? C2 C1 B5 B6 36.49(8) . . . . ? B8 B4 B5 C1 101.51(10) . . . . ? B9 B4 B5 C1 139.68(10) . . . . ? B3 B4 B5 C1 37.23(9) . . . . ? C1 B4 B5 B10 -101.93(11) . . . . ? B8 B4 B5 B10 -0.42(13) . . . . ? B9 B4 B5 B10 37.76(10) . . . . ? B3 B4 B5 B10 -64.70(12) . . . . ? C1 B4 B5 B9 -139.68(10) . . . . ? B8 B4 B5 B9 -38.18(10) . . . . ? B3 B4 B5 B9 -102.45(11) . . . . ? C1 B4 B5 B6 -38.36(9) . . . . ? B8 B4 B5 B6 63.15(12) . . . . ? B9 B4 B5 B6 101.32(11) . . . . ? B3 B4 B5 B6 -1.13(13) . . . . ? C211 C2 B6 C1 115.01(11) . . . . ? B7 C2 B6 C1 -95.10(10) . . . . ? B11 C2 B6 C1 -136.33(10) . . . . ? B3 C2 B6 C1 -28.43(9) . . . . ? C211 C2 B6 B11 -108.66(12) . . . . ? B7 C2 B6 B11 41.23(10) . . . . ? B3 C2 B6 B11 107.90(10) . . . . ? C1 C2 B6 B11 136.33(10) . . . . ? C211 C2 B6 B10 -144.53(11) . . . . ? B7 C2 B6 B10 5.37(13) . . . . ? B11 C2 B6 B10 -35.86(9) . . . . ? B3 C2 B6 B10 72.04(11) . . . . ? C1 C2 B6 B10 100.47(10) . . . . ? C211 C2 B6 B5 153.31(10) . . . . ? B7 C2 B6 B5 -56.80(13) . . . . ? B11 C2 B6 B5 -98.03(11) . . . . ? B3 C2 B6 B5 9.87(13) . . . . ? C1 C2 B6 B5 38.30(9) . . . . ? C111 C1 B6 C2 -116.92(11) . . . . ? B5 C1 B6 C2 136.27(10) . . . . ? B4 C1 B6 C2 94.76(10) . . . . ? B3 C1 B6 C2 28.68(9) . . . . ? C111 C1 B6 B11 -155.63(10) . . . . ? B5 C1 B6 B11 97.55(11) . . . . ? B4 C1 B6 B11 56.04(13) . . . . ? B3 C1 B6 B11 -10.04(12) . . . . ? C2 C1 B6 B11 -38.71(8) . . . . ? C111 C1 B6 B10 142.04(11) . . . . ? B5 C1 B6 B10 35.22(10) . . . . ? B4 C1 B6 B10 -6.29(13) . . . . ? B3 C1 B6 B10 -72.36(11) . . . . ? C2 C1 B6 B10 -101.04(10) . . . . ? C111 C1 B6 B5 106.81(12) . . . . ? B4 C1 B6 B5 -41.51(10) . . . . ? B3 C1 B6 B5 -107.59(10) . . . . ? C2 C1 B6 B5 -136.27(10) . . . . ? C1 B5 B6 C2 -43.27(9) . . . . ? B10 B5 B6 C2 96.21(11) . . . . ? B4 B5 B6 C2 -5.54(13) . . . . ? B9 B5 B6 C2 57.40(13) . . . . ? B10 B5 B6 C1 139.48(11) . . . . ? B4 B5 B6 C1 37.73(9) . . . . ? B9 B5 B6 C1 100.67(11) . . . . ? C1 B5 B6 B11 -104.45(11) . . . . ? B10 B5 B6 B11 35.04(10) . . . . ? B4 B5 B6 B11 -66.71(12) . . . . ? B9 B5 B6 B11 -3.78(13) . . . . ? C1 B5 B6 B10 -139.48(11) . . . . ? B4 B5 B6 B10 -101.75(11) . . . . ? B9 B5 B6 B10 -38.82(10) . . . . ? C211 C2 B7 B8 -150.15(11) . . . . ? B11 C2 B7 B8 99.60(11) . . . . ? B6 C2 B7 B8 58.82(13) . . . . ? B3 C2 B7 B8 -37.26(10) . . . . ? C1 C2 B7 B8 -0.89(12) . . . . ? C211 C2 B7 B11 110.25(11) . . . . ? B6 C2 B7 B11 -40.78(9) . . . . ? B3 C2 B7 B11 -136.86(10) . . . . ? C1 C2 B7 B11 -100.49(9) . . . . ? C211 C2 B7 B12 146.05(10) . . . . ? B11 C2 B7 B12 35.80(9) . . . . ? B6 C2 B7 B12 -4.98(13) . . . . ? B3 C2 B7 B12 -101.06(10) . . . . ? C1 C2 B7 B12 -64.69(11) . . . . ? C211 C2 B7 B3 -112.89(11) . . . . ? B11 C2 B7 B3 136.86(10) . . . . ? B6 C2 B7 B3 96.08(10) . . . . ? C1 C2 B7 B3 36.37(8) . . . . ? C1 B3 B7 C2 -42.99(9) . . . . ? B4 B3 B7 C2 -104.28(10) . . . . ? B8 B3 B7 C2 -139.10(11) . . . . ? C1 B3 B7 B8 96.11(11) . . . . ? C2 B3 B7 B8 139.10(11) . . . . ? B4 B3 B7 B8 34.81(10) . . . . ? C1 B3 B7 B11 -5.73(13) . . . . ? C2 B3 B7 B11 37.25(9) . . . . ? B4 B3 B7 B11 -67.03(11) . . . . ? B8 B3 B7 B11 -101.84(11) . . . . ? C1 B3 B7 B12 56.99(12) . . . . ? C2 B3 B7 B12 99.98(11) . . . . ? B4 B3 B7 B12 -4.31(13) . . . . ? B8 B3 B7 B12 -39.12(10) . . . . ? C1 B4 B8 B7 -0.78(14) . . . . ? B5 B4 B8 B7 -62.35(13) . . . . ? B9 B4 B8 B7 -100.38(12) . . . . ? B3 B4 B8 B7 36.08(10) . . . . ? C1 B4 B8 B9 99.61(11) . . . . ? B5 B4 B8 B9 38.03(10) . . . . ? B3 B4 B8 B9 136.46(10) . . . . ? C1 B4 B8 B12 63.52(13) . . . . ? B5 B4 B8 B12 1.95(13) . . . . ? B9 B4 B8 B12 -36.08(10) . . . . ? B3 B4 B8 B12 100.38(11) . . . . ? C1 B4 B8 B3 -36.85(9) . . . . ? B5 B4 B8 B3 -98.43(10) . . . . ? B9 B4 B8 B3 -136.46(10) . . . . ? C2 B7 B8 B4 1.07(14) . . . . ? B11 B7 B8 B4 62.88(13) . . . . ? B12 B7 B8 B4 100.34(12) . . . . ? B3 B7 B8 B4 -35.90(10) . . . . ? C2 B7 B8 B9 -62.98(13) . . . . ? B11 B7 B8 B9 -1.17(13) . . . . ? B12 B7 B8 B9 36.29(10) . . . . ? B3 B7 B8 B9 -99.96(11) . . . . ? C2 B7 B8 B12 -99.27(11) . . . . ? B11 B7 B8 B12 -37.46(10) . . . . ? B3 B7 B8 B12 -136.24(11) . . . . ? C2 B7 B8 B3 36.97(10) . . . . ? B11 B7 B8 B3 98.78(11) . . . . ? B12 B7 B8 B3 136.24(11) . . . . ? C1 B3 B8 B4 35.22(9) . . . . ? C2 B3 B8 B4 105.84(10) . . . . ? B7 B3 B8 B4 140.36(11) . . . . ? C1 B3 B8 B7 -105.14(10) . . . . ? C2 B3 B8 B7 -34.52(9) . . . . ? B4 B3 B8 B7 -140.36(11) . . . . ? C1 B3 B8 B9 -3.56(13) . . . . ? C2 B3 B8 B9 67.06(12) . . . . ? B4 B3 B8 B9 -38.78(10) . . . . ? B7 B3 B8 B9 101.58(11) . . . . ? C1 B3 B8 B12 -65.96(12) . . . . ? C2 B3 B8 B12 4.66(13) . . . . ? B4 B3 B8 B12 -101.17(11) . . . . ? B7 B3 B8 B12 39.18(10) . . . . ? C1 B4 B9 B12 -65.89(13) . . . . ? B8 B4 B9 B12 36.64(10) . . . . ? B5 B4 B9 B12 -100.99(11) . . . . ? B3 B4 B9 B12 -2.86(14) . . . . ? C1 B4 B9 B10 -2.15(13) . . . . ? B8 B4 B9 B10 100.38(11) . . . . ? B5 B4 B9 B10 -37.24(10) . . . . ? B3 B4 B9 B10 60.88(13) . . . . ? C1 B4 B9 B5 35.09(9) . . . . ? B8 B4 B9 B5 137.62(10) . . . . ? B3 B4 B9 B5 98.13(10) . . . . ? C1 B4 B9 B8 -102.53(11) . . . . ? B5 B4 B9 B8 -137.62(10) . . . . ? B3 B4 B9 B8 -39.50(10) . . . . ? C1 B5 B9 B12 65.50(13) . . . . ? B10 B5 B9 B12 -36.82(10) . . . . ? B4 B5 B9 B12 100.97(12) . . . . ? B6 B5 B9 B12 2.16(14) . . . . ? C1 B5 B9 B10 102.32(11) . . . . ? B4 B5 B9 B10 137.79(10) . . . . ? B6 B5 B9 B10 38.98(10) . . . . ? C1 B5 B9 B4 -35.47(9) . . . . ? B10 B5 B9 B4 -137.79(10) . . . . ? B6 B5 B9 B4 -98.81(10) . . . . ? C1 B5 B9 B8 1.79(13) . . . . ? B10 B5 B9 B8 -100.54(11) . . . . ? B4 B5 B9 B8 37.25(9) . . . . ? B6 B5 B9 B8 -61.56(12) . . . . ? B4 B8 B9 B12 -139.35(11) . . . . ? B7 B8 B9 B12 -36.84(10) . . . . ? B3 B8 B9 B12 -100.67(11) . . . . ? B4 B8 B9 B10 -99.98(11) . . . . ? B7 B8 B9 B10 2.53(14) . . . . ? B12 B8 B9 B10 39.37(10) . . . . ? B3 B8 B9 B10 -61.30(13) . . . . ? B7 B8 B9 B4 102.51(11) . . . . ? B12 B8 B9 B4 139.35(11) . . . . ? B3 B8 B9 B4 38.68(9) . . . . ? B4 B8 B9 B5 -37.53(9) . . . . ? B7 B8 B9 B5 64.98(13) . . . . ? B12 B8 B9 B5 101.82(11) . . . . ? B3 B8 B9 B5 1.16(13) . . . . ? C1 B5 B10 B11 0.60(15) . . . . ? B4 B5 B10 B11 62.82(13) . . . . ? B9 B5 B10 B11 100.49(12) . . . . ? B6 B5 B10 B11 -35.97(10) . . . . ? C1 B5 B10 B9 -99.90(11) . . . . ? B4 B5 B10 B9 -37.67(10) . . . . ? B6 B5 B10 B9 -136.46(11) . . . . ? C1 B5 B10 B12 -63.50(13) . . . . ? B4 B5 B10 B12 -1.28(13) . . . . ? B9 B5 B10 B12 36.40(10) . . . . ? B6 B5 B10 B12 -100.07(11) . . . . ? C1 B5 B10 B6 36.57(10) . . . . ? B4 B5 B10 B6 98.79(11) . . . . ? B9 B5 B10 B6 136.46(11) . . . . ? B12 B9 B10 B11 36.45(10) . . . . ? B4 B9 B10 B11 -65.25(13) . . . . ? B5 B9 B10 B11 -102.69(11) . . . . ? B8 B9 B10 B11 -2.93(14) . . . . ? B12 B9 B10 B5 139.13(11) . . . . ? B4 B9 B10 B5 37.44(10) . . . . ? B8 B9 B10 B5 99.76(11) . . . . ? B4 B9 B10 B12 -101.70(11) . . . . ? B5 B9 B10 B12 -139.13(11) . . . . ? B8 B9 B10 B12 -39.38(10) . . . . ? B12 B9 B10 B6 100.05(11) . . . . ? B4 B9 B10 B6 -1.64(14) . . . . ? B5 B9 B10 B6 -39.08(10) . . . . ? B8 B9 B10 B6 60.67(13) . . . . ? C2 B6 B10 B11 35.16(9) . . . . ? C1 B6 B10 B11 106.01(10) . . . . ? B5 B6 B10 B11 140.37(11) . . . . ? C2 B6 B10 B5 -105.20(10) . . . . ? C1 B6 B10 B5 -34.36(9) . . . . ? B11 B6 B10 B5 -140.37(11) . . . . ? C2 B6 B10 B9 -66.17(12) . . . . ? C1 B6 B10 B9 4.68(13) . . . . ? B11 B6 B10 B9 -101.33(11) . . . . ? B5 B6 B10 B9 39.03(10) . . . . ? C2 B6 B10 B12 -3.53(13) . . . . ? C1 B6 B10 B12 67.32(12) . . . . ? B11 B6 B10 B12 -38.69(10) . . . . ? B5 B6 B10 B12 101.67(11) . . . . ? C211 C2 B11 B10 150.51(11) . . . . ? B7 C2 B11 B10 -99.92(11) . . . . ? B6 C2 B11 B10 37.29(10) . . . . ? B3 C2 B11 B10 -58.62(13) . . . . ? C1 C2 B11 B10 0.51(12) . . . . ? C211 C2 B11 B12 -145.63(11) . . . . ? B7 C2 B11 B12 -36.07(10) . . . . ? B6 C2 B11 B12 101.14(11) . . . . ? B3 C2 B11 B12 5.24(13) . . . . ? C1 C2 B11 B12 64.36(11) . . . . ? C211 C2 B11 B6 113.23(12) . . . . ? B7 C2 B11 B6 -137.21(10) . . . . ? B3 C2 B11 B6 -95.90(10) . . . . ? C1 C2 B11 B6 -36.78(8) . . . . ? C211 C2 B11 B7 -109.57(11) . . . . ? B6 C2 B11 B7 137.21(10) . . . . ? B3 C2 B11 B7 41.30(9) . . . . ? C1 C2 B11 B7 100.43(9) . . . . ? B5 B10 B11 C2 -0.70(15) . . . . ? B9 B10 B11 C2 63.65(13) . . . . ? B12 B10 B11 C2 99.74(11) . . . . ? B6 B10 B11 C2 -36.86(10) . . . . ? B5 B10 B11 B12 -100.43(12) . . . . ? B9 B10 B11 B12 -36.09(10) . . . . ? B6 B10 B11 B12 -136.59(11) . . . . ? B5 B10 B11 B6 36.16(10) . . . . ? B9 B10 B11 B6 100.51(11) . . . . ? B12 B10 B11 B6 136.59(11) . . . . ? B5 B10 B11 B7 -62.12(13) . . . . ? B9 B10 B11 B7 2.23(14) . . . . ? B12 B10 B11 B7 38.31(10) . . . . ? B6 B10 B11 B7 -98.28(11) . . . . ? C1 B6 B11 C2 43.38(9) . . . . ? B10 B6 B11 C2 138.92(10) . . . . ? B5 B6 B11 C2 103.97(10) . . . . ? C2 B6 B11 B10 -138.92(10) . . . . ? C1 B6 B11 B10 -95.53(11) . . . . ? B5 B6 B11 B10 -34.95(10) . . . . ? C2 B6 B11 B12 -100.00(11) . . . . ? C1 B6 B11 B12 -56.61(13) . . . . ? B10 B6 B11 B12 38.92(10) . . . . ? B5 B6 B11 B12 3.97(13) . . . . ? C2 B6 B11 B7 -36.75(9) . . . . ? C1 B6 B11 B7 6.64(13) . . . . ? B10 B6 B11 B7 102.17(11) . . . . ? B5 B6 B11 B7 67.22(12) . . . . ? B8 B7 B11 C2 -101.98(11) . . . . ? B12 B7 B11 C2 -139.68(10) . . . . ? B3 B7 B11 C2 -38.10(9) . . . . ? C2 B7 B11 B10 101.33(11) . . . . ? B8 B7 B11 B10 -0.65(13) . . . . ? B12 B7 B11 B10 -38.35(10) . . . . ? B3 B7 B11 B10 63.23(12) . . . . ? C2 B7 B11 B12 139.68(10) . . . . ? B8 B7 B11 B12 37.71(10) . . . . ? B3 B7 B11 B12 101.58(10) . . . . ? C2 B7 B11 B6 37.57(9) . . . . ? B8 B7 B11 B6 -64.41(12) . . . . ? B12 B7 B11 B6 -102.12(11) . . . . ? B3 B7 B11 B6 -0.54(12) . . . . ? B10 B9 B12 B11 -36.09(10) . . . . ? B4 B9 B12 B11 63.67(14) . . . . ? B5 B9 B12 B11 0.29(14) . . . . ? B8 B9 B12 B11 99.79(11) . . . . ? B4 B9 B12 B10 99.76(11) . . . . ? B5 B9 B12 B10 36.38(10) . . . . ? B8 B9 B12 B10 135.88(11) . . . . ? B10 B9 B12 B8 -135.88(11) . . . . ? B4 B9 B12 B8 -36.12(10) . . . . ? B5 B9 B12 B8 -99.50(11) . . . . ? B10 B9 B12 B7 -99.61(11) . . . . ? B4 B9 B12 B7 0.15(14) . . . . ? B5 B9 B12 B7 -63.23(14) . . . . ? B8 B9 B12 B7 36.27(10) . . . . ? C2 B11 B12 B9 -65.72(13) . . . . ? B10 B11 B12 B9 36.44(10) . . . . ? B6 B11 B12 B9 -2.66(14) . . . . ? B7 B11 B12 B9 -100.81(12) . . . . ? C2 B11 B12 B10 -102.16(11) . . . . ? B6 B11 B12 B10 -39.10(10) . . . . ? B7 B11 B12 B10 -137.25(10) . . . . ? C2 B11 B12 B8 -1.98(14) . . . . ? B10 B11 B12 B8 100.18(11) . . . . ? B6 B11 B12 B8 61.08(13) . . . . ? B7 B11 B12 B8 -37.07(10) . . . . ? C2 B11 B12 B7 35.08(9) . . . . ? B10 B11 B12 B7 137.25(10) . . . . ? B6 B11 B12 B7 98.15(11) . . . . ? B11 B10 B12 B9 -139.50(11) . . . . ? B5 B10 B12 B9 -36.86(10) . . . . ? B6 B10 B12 B9 -100.86(11) . . . . ? B5 B10 B12 B11 102.64(11) . . . . ? B9 B10 B12 B11 139.50(11) . . . . ? B6 B10 B12 B11 38.64(9) . . . . ? B11 B10 B12 B8 -100.18(11) . . . . ? B5 B10 B12 B8 2.45(13) . . . . ? B9 B10 B12 B8 39.31(10) . . . . ? B6 B10 B12 B8 -61.55(12) . . . . ? B11 B10 B12 B7 -37.93(9) . . . . ? B5 B10 B12 B7 64.71(12) . . . . ? B9 B10 B12 B7 101.57(11) . . . . ? B6 B10 B12 B7 0.71(13) . . . . ? B4 B8 B12 B9 36.53(10) . . . . ? B7 B8 B12 B9 139.13(11) . . . . ? B3 B8 B12 B9 99.97(11) . . . . ? B4 B8 B12 B11 -65.20(13) . . . . ? B7 B8 B12 B11 37.41(10) . . . . ? B9 B8 B12 B11 -101.73(12) . . . . ? B3 B8 B12 B11 -1.76(14) . . . . ? B4 B8 B12 B10 -2.71(13) . . . . ? B7 B8 B12 B10 99.90(11) . . . . ? B9 B8 B12 B10 -39.24(10) . . . . ? B3 B8 B12 B10 60.73(12) . . . . ? B4 B8 B12 B7 -102.61(11) . . . . ? B9 B8 B12 B7 -139.13(11) . . . . ? B3 B8 B12 B7 -39.16(9) . . . . ? C2 B7 B12 B9 65.97(13) . . . . ? B8 B7 B12 B9 -36.77(10) . . . . ? B11 B7 B12 B9 101.15(12) . . . . ? B3 B7 B12 B9 2.59(14) . . . . ? C2 B7 B12 B11 -35.18(9) . . . . ? B8 B7 B12 B11 -137.92(11) . . . . ? B3 B7 B12 B11 -98.56(10) . . . . ? C2 B7 B12 B10 2.48(13) . . . . ? B8 B7 B12 B10 -100.26(11) . . . . ? B11 B7 B12 B10 37.66(10) . . . . ? B3 B7 B12 B10 -60.90(12) . . . . ? C2 B7 B12 B8 102.74(11) . . . . ? B11 B7 B12 B8 137.92(11) . . . . ? B3 B7 B12 B8 39.36(10) . . . . ? B5 C1 C111 C112 -176.78(10) . . . . ? B4 C1 C111 C112 -103.74(12) . . . . ? B3 C1 C111 C112 -28.56(15) . . . . ? B6 C1 C111 C112 110.36(12) . . . . ? C2 C1 C111 C112 42.45(15) . . . . ? B5 C1 C111 C114 -58.18(13) . . . . ? B4 C1 C111 C114 14.86(14) . . . . ? B3 C1 C111 C114 90.04(12) . . . . ? B6 C1 C111 C114 -131.04(11) . . . . ? C2 C1 C111 C114 161.05(10) . . . . ? B5 C1 C111 C113 60.14(13) . . . . ? B4 C1 C111 C113 133.17(11) . . . . ? B3 C1 C111 C113 -151.65(11) . . . . ? B6 C1 C111 C113 -12.73(14) . . . . ? C2 C1 C111 C113 -80.64(13) . . . . ? C112 C111 C114 C118 -152.33(12) . . . . ? C113 C111 C114 C118 -34.37(17) . . . . ? C1 C111 C114 C118 85.34(14) . . . . ? C112 C111 C114 C115 30.11(16) . . . . ? C113 C111 C114 C115 148.08(12) . . . . ? C1 C111 C114 C115 -92.22(14) . . . . ? C112 C111 C114 Fe1 -61.07(14) . . . . ? C113 C111 C114 Fe1 56.89(14) . . . . ? C1 C111 C114 Fe1 176.60(8) . . . . ? C117 Fe1 C114 C118 -37.64(8) . . . . ? C120 Fe1 C114 C118 -153.57(18) . . . . ? C121 Fe1 C114 C118 36.85(16) . . . . ? C116 Fe1 C114 C118 -81.47(8) . . . . ? C119 Fe1 C114 C118 163.98(8) . . . . ? C115 Fe1 C114 C118 -119.14(11) . . . . ? C122 Fe1 C114 C118 77.18(9) . . . . ? C123 Fe1 C114 C118 120.98(8) . . . . ? C117 Fe1 C114 C115 81.50(8) . . . . ? C120 Fe1 C114 C115 -34.4(2) . . . . ? C118 Fe1 C114 C115 119.14(11) . . . . ? C121 Fe1 C114 C115 155.99(12) . . . . ? C116 Fe1 C114 C115 37.67(8) . . . . ? C119 Fe1 C114 C115 -76.88(10) . . . . ? C122 Fe1 C114 C115 -163.68(8) . . . . ? C123 Fe1 C114 C115 -119.88(8) . . . . ? C117 Fe1 C114 C111 -158.40(13) . . . . ? C120 Fe1 C114 C111 85.7(2) . . . . ? C118 Fe1 C114 C111 -120.75(14) . . . . ? C121 Fe1 C114 C111 -83.90(17) . . . . ? C116 Fe1 C114 C111 157.77(12) . . . . ? C119 Fe1 C114 C111 43.22(14) . . . . ? C115 Fe1 C114 C111 120.10(14) . . . . ? C122 Fe1 C114 C111 -43.57(13) . . . . ? C123 Fe1 C114 C111 0.23(13) . . . . ? C118 C114 C115 C116 -0.89(14) . . . . ? C111 C114 C115 C116 177.06(12) . . . . ? Fe1 C114 C115 C116 -59.21(9) . . . . ? C118 C114 C115 Fe1 58.32(9) . . . . ? C111 C114 C115 Fe1 -123.73(12) . . . . ? C117 Fe1 C115 C116 37.63(8) . . . . ? C120 Fe1 C115 C116 -72.33(10) . . . . ? C118 Fe1 C115 C116 81.54(9) . . . . ? C121 Fe1 C115 C116 -33.83(19) . . . . ? C119 Fe1 C115 C116 -115.84(9) . . . . ? C122 Fe1 C115 C116 162.99(15) . . . . ? C123 Fe1 C115 C116 -158.53(8) . . . . ? C114 Fe1 C115 C116 119.36(11) . . . . ? C117 Fe1 C115 C114 -81.73(8) . . . . ? C120 Fe1 C115 C114 168.31(8) . . . . ? C118 Fe1 C115 C114 -37.83(7) . . . . ? C121 Fe1 C115 C114 -153.20(14) . . . . ? C116 Fe1 C115 C114 -119.36(11) . . . . ? C119 Fe1 C115 C114 124.80(8) . . . . ? C122 Fe1 C115 C114 43.63(19) . . . . ? C123 Fe1 C115 C114 82.11(9) . . . . ? C114 C115 C116 C117 0.55(15) . . . . ? Fe1 C115 C116 C117 -59.14(9) . . . . ? C114 C115 C116 Fe1 59.69(9) . . . . ? C120 Fe1 C116 C117 -115.34(9) . . . . ? C118 Fe1 C116 C117 37.63(8) . . . . ? C121 Fe1 C116 C117 -74.19(9) . . . . ? C119 Fe1 C116 C117 -156.35(8) . . . . ? C115 Fe1 C116 C117 119.33(11) . . . . ? C122 Fe1 C116 C117 -45.56(17) . . . . ? C123 Fe1 C116 C117 176.08(14) . . . . ? C114 Fe1 C116 C117 81.63(8) . . . . ? C117 Fe1 C116 C115 -119.33(11) . . . . ? C120 Fe1 C116 C115 125.33(9) . . . . ? C118 Fe1 C116 C115 -81.70(8) . . . . ? C121 Fe1 C116 C115 166.48(8) . . . . ? C119 Fe1 C116 C115 84.32(9) . . . . ? C122 Fe1 C116 C115 -164.89(13) . . . . ? C123 Fe1 C116 C115 56.75(18) . . . . ? C114 Fe1 C116 C115 -37.70(7) . . . . ? C115 C116 C117 C118 0.01(15) . . . . ? Fe1 C116 C117 C118 -59.36(9) . . . . ? C115 C116 C117 Fe1 59.37(9) . . . . ? C120 Fe1 C117 C116 80.76(9) . . . . ? C118 Fe1 C117 C116 -119.43(11) . . . . ? C121 Fe1 C117 C116 121.67(8) . . . . ? C119 Fe1 C117 C116 54.26(16) . . . . ? C115 Fe1 C117 C116 -37.72(8) . . . . ? C122 Fe1 C117 C116 161.32(8) . . . . ? C123 Fe1 C117 C116 -175.89(14) . . . . ? C114 Fe1 C117 C116 -81.70(8) . . . . ? C120 Fe1 C117 C118 -159.81(8) . . . . ? C121 Fe1 C117 C118 -118.90(8) . . . . ? C116 Fe1 C117 C118 119.43(11) . . . . ? C119 Fe1 C117 C118 173.69(12) . . . . ? C115 Fe1 C117 C118 81.71(8) . . . . ? C122 Fe1 C117 C118 -79.25(9) . . . . ? C123 Fe1 C117 C118 -56.46(18) . . . . ? C114 Fe1 C117 C118 37.73(7) . . . . ? C116 C117 C118 C114 -0.57(15) . . . . ? Fe1 C117 C118 C114 -60.02(9) . . . . ? C116 C117 C118 Fe1 59.45(9) . . . . ? C115 C114 C118 C117 0.90(14) . . . . ? C111 C114 C118 C117 -177.04(12) . . . . ? Fe1 C114 C118 C117 59.42(9) . . . . ? C115 C114 C118 Fe1 -58.52(9) . . . . ? C111 C114 C118 Fe1 123.54(12) . . . . ? C120 Fe1 C118 C117 43.39(16) . . . . ? C121 Fe1 C118 C117 76.57(9) . . . . ? C116 Fe1 C118 C117 -37.59(8) . . . . ? C119 Fe1 C118 C117 -170.54(19) . . . . ? C115 Fe1 C118 C117 -81.54(8) . . . . ? C122 Fe1 C118 C117 119.06(8) . . . . ? C123 Fe1 C118 C117 159.45(8) . . . . ? C114 Fe1 C118 C117 -119.34(11) . . . . ? C117 Fe1 C118 C114 119.34(11) . . . . ? C120 Fe1 C118 C114 162.73(12) . . . . ? C121 Fe1 C118 C114 -164.08(7) . . . . ? C116 Fe1 C118 C114 81.76(8) . . . . ? C119 Fe1 C118 C114 -51.2(2) . . . . ? C115 Fe1 C118 C114 37.81(7) . . . . ? C122 Fe1 C118 C114 -121.59(8) . . . . ? C123 Fe1 C118 C114 -81.21(9) . . . . ? C117 Fe1 C119 C123 156.21(13) . . . . ? C120 Fe1 C119 C123 119.11(13) . . . . ? C118 Fe1 C119 C123 -38.6(2) . . . . ? C121 Fe1 C119 C123 81.22(9) . . . . ? C116 Fe1 C119 C123 -165.23(8) . . . . ? C115 Fe1 C119 C123 -121.40(9) . . . . ? C122 Fe1 C119 C123 37.37(8) . . . . ? C114 Fe1 C119 C123 -78.70(10) . . . . ? C117 Fe1 C119 C120 37.10(18) . . . . ? C118 Fe1 C119 C120 -157.72(18) . . . . ? C121 Fe1 C119 C120 -37.88(9) . . . . ? C116 Fe1 C119 C120 75.66(10) . . . . ? C115 Fe1 C119 C120 119.49(9) . . . . ? C122 Fe1 C119 C120 -81.74(9) . . . . ? C123 Fe1 C119 C120 -119.11(13) . . . . ? C114 Fe1 C119 C120 162.19(8) . . . . ? C123 C119 C120 C121 -0.25(16) . . . . ? Fe1 C119 C120 C121 59.73(10) . . . . ? C123 C119 C120 Fe1 -59.98(10) . . . . ? C117 Fe1 C120 C121 77.83(10) . . . . ? C118 Fe1 C120 C121 47.34(16) . . . . ? C116 Fe1 C120 C121 119.66(9) . . . . ? C119 Fe1 C120 C121 -118.81(13) . . . . ? C115 Fe1 C120 C121 159.81(8) . . . . ? C122 Fe1 C120 C121 -37.69(8) . . . . ? C123 Fe1 C120 C121 -81.29(9) . . . . ? C114 Fe1 C120 C121 -173.62(16) . . . . ? C117 Fe1 C120 C119 -163.36(9) . . . . ? C118 Fe1 C120 C119 166.15(12) . . . . ? C121 Fe1 C120 C119 118.81(13) . . . . ? C116 Fe1 C120 C119 -121.54(9) . . . . ? C115 Fe1 C120 C119 -81.38(10) . . . . ? C122 Fe1 C120 C119 81.12(10) . . . . ? C123 Fe1 C120 C119 37.52(9) . . . . ? C114 Fe1 C120 C119 -54.8(2) . . . . ? C119 C120 C121 C122 -0.08(16) . . . . ? Fe1 C120 C121 C122 59.76(9) . . . . ? C119 C120 C121 Fe1 -59.85(10) . . . . ? C117 Fe1 C121 C120 -117.34(9) . . . . ? C118 Fe1 C121 C120 -158.09(9) . . . . ? C116 Fe1 C121 C120 -77.16(10) . . . . ? C119 Fe1 C121 C120 38.04(9) . . . . ? C115 Fe1 C121 C120 -52.15(19) . . . . ? C122 Fe1 C121 C120 119.15(13) . . . . ? C123 Fe1 C121 C120 81.63(10) . . . . ? C114 Fe1 C121 C120 175.28(12) . . . . ? C117 Fe1 C121 C122 123.51(9) . . . . ? C120 Fe1 C121 C122 -119.15(13) . . . . ? C118 Fe1 C121 C122 82.76(9) . . . . ? C116 Fe1 C121 C122 163.69(8) . . . . ? C119 Fe1 C121 C122 -81.11(9) . . . . ? C115 Fe1 C121 C122 -171.30(14) . . . . ? C123 Fe1 C121 C122 -37.52(9) . . . . ? C114 Fe1 C121 C122 56.13(16) . . . . ? C120 C121 C122 C123 0.38(16) . . . . ? Fe1 C121 C122 C123 59.83(10) . . . . ? C120 C121 C122 Fe1 -59.45(10) . . . . ? C117 Fe1 C122 C121 -72.52(10) . . . . ? C120 Fe1 C122 C121 37.75(9) . . . . ? C118 Fe1 C122 C121 -114.67(9) . . . . ? C116 Fe1 C122 C121 -39.31(18) . . . . ? C119 Fe1 C122 C121 81.87(10) . . . . ? C115 Fe1 C122 C121 170.75(14) . . . . ? C123 Fe1 C122 C121 119.22(12) . . . . ? C114 Fe1 C122 C121 -156.54(8) . . . . ? C117 Fe1 C122 C123 168.26(8) . . . . ? C120 Fe1 C122 C123 -81.47(9) . . . . ? C118 Fe1 C122 C123 126.11(8) . . . . ? C121 Fe1 C122 C123 -119.22(12) . . . . ? C116 Fe1 C122 C123 -158.53(14) . . . . ? C119 Fe1 C122 C123 -37.36(9) . . . . ? C115 Fe1 C122 C123 51.53(19) . . . . ? C114 Fe1 C122 C123 84.24(9) . . . . ? C120 C119 C123 C122 0.48(16) . . . . ? Fe1 C119 C123 C122 -58.75(10) . . . . ? C120 C119 C123 Fe1 59.24(10) . . . . ? C121 C122 C123 C119 -0.54(15) . . . . ? Fe1 C122 C123 C119 58.69(10) . . . . ? C121 C122 C123 Fe1 -59.22(9) . . . . ? C117 Fe1 C123 C119 -150.16(15) . . . . ? C120 Fe1 C123 C119 -37.94(9) . . . . ? C118 Fe1 C123 C119 167.49(9) . . . . ? C121 Fe1 C123 C119 -81.88(10) . . . . ? C116 Fe1 C123 C119 37.36(19) . . . . ? C115 Fe1 C123 C119 79.46(10) . . . . ? C122 Fe1 C123 C119 -119.60(12) . . . . ? C114 Fe1 C123 C119 123.52(9) . . . . ? C117 Fe1 C123 C122 -30.6(2) . . . . ? C120 Fe1 C123 C122 81.66(9) . . . . ? C118 Fe1 C123 C122 -72.91(10) . . . . ? C121 Fe1 C123 C122 37.72(8) . . . . ? C116 Fe1 C123 C122 156.96(14) . . . . ? C119 Fe1 C123 C122 119.60(12) . . . . ? C115 Fe1 C123 C122 -160.94(8) . . . . ? C114 Fe1 C123 C122 -116.87(8) . . . . ? B7 C2 C211 C213 -164.73(11) . . . . ? B11 C2 C211 C213 -90.71(13) . . . . ? B6 C2 C211 C213 -16.57(15) . . . . ? B3 C2 C211 C213 121.07(12) . . . . ? C1 C2 C211 C213 52.76(14) . . . . ? B7 C2 C211 C212 70.81(14) . . . . ? B11 C2 C211 C212 144.83(11) . . . . ? B6 C2 C211 C212 -141.02(11) . . . . ? B3 C2 C211 C212 -3.39(15) . . . . ? C1 C2 C211 C212 -71.70(14) . . . . ? B7 C2 C211 C214 -46.63(14) . . . . ? B11 C2 C211 C214 27.39(14) . . . . ? B6 C2 C211 C214 101.53(12) . . . . ? B3 C2 C211 C214 -120.83(11) . . . . ? C1 C2 C211 C214 170.86(10) . . . . ? C213 C211 C214 C218 29.14(16) . . . . ? C212 C211 C214 C218 148.79(12) . . . . ? C2 C211 C214 C218 -91.50(14) . . . . ? C213 C211 C214 C215 -151.47(12) . . . . ? C212 C211 C214 C215 -31.83(16) . . . . ? C2 C211 C214 C215 87.89(14) . . . . ? C213 C211 C214 Fe2 -61.26(14) . . . . ? C212 C211 C214 Fe2 58.39(14) . . . . ? C2 C211 C214 Fe2 178.11(9) . . . . ? C216 Fe2 C214 C218 81.25(9) . . . . ? C217 Fe2 C214 C218 37.43(8) . . . . ? C215 Fe2 C214 C218 118.95(11) . . . . ? C220 Fe2 C214 C218 -119.02(9) . . . . ? C219 Fe2 C214 C218 -162.85(9) . . . . ? C223 Fe2 C214 C218 157.82(14) . . . . ? C222 Fe2 C214 C218 -36.0(2) . . . . ? C221 Fe2 C214 C218 -76.10(10) . . . . ? C216 Fe2 C214 C215 -37.70(8) . . . . ? C217 Fe2 C214 C215 -81.52(9) . . . . ? C220 Fe2 C214 C215 122.03(9) . . . . ? C218 Fe2 C214 C215 -118.95(11) . . . . ? C219 Fe2 C214 C215 78.20(10) . . . . ? C223 Fe2 C214 C215 38.87(17) . . . . ? C222 Fe2 C214 C215 -154.93(18) . . . . ? C221 Fe2 C214 C215 164.95(9) . . . . ? C216 Fe2 C214 C211 -158.25(13) . . . . ? C217 Fe2 C214 C211 157.92(13) . . . . ? C215 Fe2 C214 C211 -120.56(14) . . . . ? C220 Fe2 C214 C211 1.48(13) . . . . ? C218 Fe2 C214 C211 120.50(14) . . . . ? C219 Fe2 C214 C211 -42.35(14) . . . . ? C223 Fe2 C214 C211 -81.69(18) . . . . ? C222 Fe2 C214 C211 84.5(2) . . . . ? C221 Fe2 C214 C211 44.39(14) . . . . ? C218 C214 C215 C216 0.54(14) . . . . ? C211 C214 C215 C216 -178.95(12) . . . . ? Fe2 C214 C215 C216 59.22(9) . . . . ? C218 C214 C215 Fe2 -58.69(9) . . . . ? C211 C214 C215 Fe2 121.83(12) . . . . ? C217 Fe2 C215 C216 -37.59(9) . . . . ? C220 Fe2 C215 C216 160.77(9) . . . . ? C218 Fe2 C215 C216 -81.48(9) . . . . ? C219 Fe2 C215 C216 120.25(9) . . . . ? C223 Fe2 C215 C216 77.67(10) . . . . ? C222 Fe2 C215 C216 44.82(16) . . . . ? C221 Fe2 C215 C216 -168.7(2) . . . . ? C214 Fe2 C215 C216 -119.31(12) . . . . ? C216 Fe2 C215 C214 119.31(12) . . . . ? C217 Fe2 C215 C214 81.73(8) . . . . ? C220 Fe2 C215 C214 -79.92(10) . . . . ? C218 Fe2 C215 C214 37.83(8) . . . . ? C219 Fe2 C215 C214 -120.43(9) . . . . ? C223 Fe2 C215 C214 -163.01(8) . . . . ? C222 Fe2 C215 C214 164.13(12) . . . . ? C221 Fe2 C215 C214 -49.4(2) . . . . ? C214 C215 C216 C217 -0.40(15) . . . . ? Fe2 C215 C216 C217 59.43(9) . . . . ? C214 C215 C216 Fe2 -59.84(9) . . . . ? C215 Fe2 C216 C217 -119.41(11) . . . . ? C220 Fe2 C216 C217 -174.28(16) . . . . ? C218 Fe2 C216 C217 -37.81(7) . . . . ? C219 Fe2 C216 C217 162.26(8) . . . . ? C223 Fe2 C216 C217 122.45(8) . . . . ? C222 Fe2 C216 C217 81.47(9) . . . . ? C221 Fe2 C216 C217 53.55(17) . . . . ? C214 Fe2 C216 C217 -81.67(8) . . . . ? C217 Fe2 C216 C215 119.41(11) . . . . ? C220 Fe2 C216 C215 -54.9(2) . . . . ? C218 Fe2 C216 C215 81.60(8) . . . . ? C219 Fe2 C216 C215 -78.32(10) . . . . ? C223 Fe2 C216 C215 -118.14(9) . . . . ? C222 Fe2 C216 C215 -159.12(8) . . . . ? C221 Fe2 C216 C215 172.96(13) . . . . ? C214 Fe2 C216 C215 37.74(8) . . . . ? C215 C216 C217 C218 0.11(15) . . . . ? Fe2 C216 C217 C218 59.57(9) . . . . ? C215 C216 C217 Fe2 -59.46(9) . . . . ? C215 Fe2 C217 C216 37.68(8) . . . . ? C220 Fe2 C217 C216 175.05(13) . . . . ? C218 Fe2 C217 C216 119.08(11) . . . . ? C219 Fe2 C217 C216 -44.95(19) . . . . ? C223 Fe2 C217 C216 -73.94(9) . . . . ? C222 Fe2 C217 C216 -114.97(8) . . . . ? C221 Fe2 C217 C216 -156.07(8) . . . . ? C214 Fe2 C217 C216 81.68(8) . . . . ? C216 Fe2 C217 C218 -119.08(11) . . . . ? C215 Fe2 C217 C218 -81.40(8) . . . . ? C220 Fe2 C217 C218 55.96(17) . . . . ? C219 Fe2 C217 C218 -164.03(14) . . . . ? C223 Fe2 C217 C218 166.98(8) . . . . ? C222 Fe2 C217 C218 125.94(8) . . . . ? C221 Fe2 C217 C218 84.84(9) . . . . ? C214 Fe2 C217 C218 -37.40(7) . . . . ? C216 C217 C218 C214 0.23(15) . . . . ? Fe2 C217 C218 C214 59.57(9) . . . . ? C216 C217 C218 Fe2 -59.34(9) . . . . ? C215 C214 C218 C217 -0.47(14) . . . . ? C211 C214 C218 C217 179.01(11) . . . . ? Fe2 C214 C218 C217 -59.03(9) . . . . ? C215 C214 C218 Fe2 58.56(9) . . . . ? C211 C214 C218 Fe2 -121.96(12) . . . . ? C216 Fe2 C218 C217 37.79(8) . . . . ? C215 Fe2 C218 C217 81.80(9) . . . . ? C220 Fe2 C218 C217 -157.92(9) . . . . ? C219 Fe2 C218 C217 163.75(16) . . . . ? C223 Fe2 C218 C217 -33.8(2) . . . . ? C222 Fe2 C218 C217 -72.15(10) . . . . ? C221 Fe2 C218 C217 -114.88(9) . . . . ? C214 Fe2 C218 C217 119.77(11) . . . . ? C216 Fe2 C218 C214 -81.99(8) . . . . ? C217 Fe2 C218 C214 -119.77(11) . . . . ? C215 Fe2 C218 C214 -37.97(7) . . . . ? C220 Fe2 C218 C214 82.31(9) . . . . ? C219 Fe2 C218 C214 43.98(19) . . . . ? C223 Fe2 C218 C214 -153.54(16) . . . . ? C222 Fe2 C218 C214 168.08(8) . . . . ? C221 Fe2 C218 C214 125.35(8) . . . . ? C216 Fe2 C219 C220 168.56(8) . . . . ? C217 Fe2 C219 C220 -158.30(14) . . . . ? C215 Fe2 C219 C220 126.50(9) . . . . ? C218 Fe2 C219 C220 51.9(2) . . . . ? C223 Fe2 C219 C220 -118.96(13) . . . . ? C222 Fe2 C219 C220 -81.23(9) . . . . ? C221 Fe2 C219 C220 -37.55(9) . . . . ? C214 Fe2 C219 C220 84.41(10) . . . . ? C216 Fe2 C219 C223 -72.48(11) . . . . ? C217 Fe2 C219 C223 -39.3(2) . . . . ? C215 Fe2 C219 C223 -114.54(9) . . . . ? C220 Fe2 C219 C223 118.96(13) . . . . ? C218 Fe2 C219 C223 170.81(14) . . . . ? C222 Fe2 C219 C223 37.74(9) . . . . ? C221 Fe2 C219 C223 81.41(10) . . . . ? C214 Fe2 C219 C223 -156.63(9) . . . . ? C223 C219 C220 C221 0.02(16) . . . . ? Fe2 C219 C220 C221 59.55(10) . . . . ? C223 C219 C220 Fe2 -59.53(10) . . . . ? C216 Fe2 C220 C219 -31.1(2) . . . . ? C217 Fe2 C220 C219 158.94(13) . . . . ? C215 Fe2 C220 C219 -72.71(10) . . . . ? C218 Fe2 C220 C219 -160.07(8) . . . . ? C223 Fe2 C220 C219 37.86(9) . . . . ? C222 Fe2 C220 C219 81.65(9) . . . . ? C221 Fe2 C220 C219 119.47(12) . . . . ? C214 Fe2 C220 C219 -116.29(9) . . . . ? C216 Fe2 C220 C221 -150.54(16) . . . . ? C217 Fe2 C220 C221 39.47(19) . . . . ? C215 Fe2 C220 C221 167.82(8) . . . . ? C218 Fe2 C220 C221 80.46(10) . . . . ? C219 Fe2 C220 C221 -119.47(12) . . . . ? C223 Fe2 C220 C221 -81.61(10) . . . . ? C222 Fe2 C220 C221 -37.82(9) . . . . ? C214 Fe2 C220 C221 124.24(9) . . . . ? C219 C220 C221 C222 0.09(16) . . . . ? Fe2 C220 C221 C222 59.58(10) . . . . ? C219 C220 C221 Fe2 -59.49(10) . . . . ? C216 Fe2 C221 C222 39.57(18) . . . . ? C217 Fe2 C221 C222 77.34(10) . . . . ? C215 Fe2 C221 C222 -157.7(2) . . . . ? C220 Fe2 C221 C222 -118.77(13) . . . . ? C218 Fe2 C221 C222 121.06(9) . . . . ? C219 Fe2 C221 C222 -81.27(10) . . . . ? C223 Fe2 C221 C222 -37.39(9) . . . . ? C214 Fe2 C221 C222 163.38(8) . . . . ? C216 Fe2 C221 C220 158.35(13) . . . . ? C217 Fe2 C221 C220 -163.88(9) . . . . ? C215 Fe2 C221 C220 -38.9(3) . . . . ? C218 Fe2 C221 C220 -120.17(9) . . . . ? C219 Fe2 C221 C220 37.50(9) . . . . ? C223 Fe2 C221 C220 81.39(10) . . . . ? C222 Fe2 C221 C220 118.77(13) . . . . ? C214 Fe2 C221 C220 -77.84(11) . . . . ? C220 C221 C222 C223 -0.16(16) . . . . ? Fe2 C221 C222 C223 59.26(10) . . . . ? C220 C221 C222 Fe2 -59.41(10) . . . . ? C216 Fe2 C222 C221 -161.84(9) . . . . ? C217 Fe2 C222 C221 -119.78(9) . . . . ? C215 Fe2 C222 C221 166.70(12) . . . . ? C220 Fe2 C222 C221 37.96(9) . . . . ? C218 Fe2 C222 C221 -79.61(10) . . . . ? C219 Fe2 C222 C221 81.81(10) . . . . ? C223 Fe2 C222 C221 119.68(13) . . . . ? C214 Fe2 C222 C221 -51.7(2) . . . . ? C216 Fe2 C222 C223 78.48(11) . . . . ? C217 Fe2 C222 C223 120.54(10) . . . . ? C215 Fe2 C222 C223 47.02(17) . . . . ? C220 Fe2 C222 C223 -81.72(10) . . . . ? C218 Fe2 C222 C223 160.71(9) . . . . ? C219 Fe2 C222 C223 -37.87(10) . . . . ? C221 Fe2 C222 C223 -119.68(13) . . . . ? C214 Fe2 C222 C223 -171.39(17) . . . . ? C221 C222 C223 C219 0.17(16) . . . . ? Fe2 C222 C223 C219 59.48(10) . . . . ? C221 C222 C223 Fe2 -59.32(10) . . . . ? C220 C219 C223 C222 -0.11(16) . . . . ? Fe2 C219 C223 C222 -59.57(10) . . . . ? C220 C219 C223 Fe2 59.45(10) . . . . ? C216 Fe2 C223 C222 -116.96(10) . . . . ? C217 Fe2 C223 C222 -76.72(11) . . . . ? C215 Fe2 C223 C222 -158.12(9) . . . . ? C220 Fe2 C223 C222 81.19(10) . . . . ? C218 Fe2 C223 C222 -51.5(2) . . . . ? C219 Fe2 C223 C222 118.96(14) . . . . ? C221 Fe2 C223 C222 37.34(9) . . . . ? C214 Fe2 C223 C222 173.93(12) . . . . ? C216 Fe2 C223 C219 124.08(10) . . . . ? C217 Fe2 C223 C219 164.31(9) . . . . ? C215 Fe2 C223 C219 82.92(11) . . . . ? C220 Fe2 C223 C219 -37.77(10) . . . . ? C218 Fe2 C223 C219 -170.49(15) . . . . ? C222 Fe2 C223 C219 -118.96(14) . . . . ? C221 Fe2 C223 C219 -81.62(10) . . . . ? C214 Fe2 C223 C219 54.97(18) . . . . ? _diffrn_measured_fraction_theta_max 0.928 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.652 _refine_diff_density_min -0.436 _refine_diff_density_rms 0.065 # Attachment 'x82302_0m.cif' data_x82302_0m _database_code_depnum_ccdc_archive 'CCDC 688284' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H48 B10 Fe2' _chemical_formula_weight 676.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.1029(17) _cell_length_b 15.4587(19) _cell_length_c 15.6930(18) _cell_angle_alpha 90.00 _cell_angle_beta 118.556(6) _cell_angle_gamma 90.00 _cell_volume 3218.2(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9926 _cell_measurement_theta_min 2.64 _cell_measurement_theta_max 25.01 _exptl_crystal_description block _exptl_crystal_colour purple _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.396 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1416 _exptl_absorpt_coefficient_mu 0.928 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5969 _exptl_absorpt_correction_T_max 0.8810 _exptl_absorpt_process_details 'SADABS, Bruker (2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 APEX2' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 47044 _diffrn_reflns_av_R_equivalents 0.0885 _diffrn_reflns_av_sigmaI/netI 0.0542 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 25.14 _reflns_number_total 5648 _reflns_number_gt 4408 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker APEX2' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1013P)^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 5648 _refine_ls_number_parameters 415 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0685 _refine_ls_R_factor_gt 0.0492 _refine_ls_wR_factor_ref 0.1493 _refine_ls_wR_factor_gt 0.1275 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.51562(3) 0.82087(3) -0.05280(3) 0.02263(17) Uani 1 1 d . . . Fe2 Fe -0.00856(3) 0.84206(3) 0.10959(3) 0.01638(16) Uani 1 1 d . . . B3 B 0.2780(3) 0.5851(2) 0.0856(2) 0.0172(8) Uani 1 1 d . . . H3 H 0.3303 0.5926 0.1652 0.021 Uiso 1 1 calc R . . B4 B 0.3117(3) 0.5238(2) 0.0080(2) 0.0178(8) Uani 1 1 d . . . H4 H 0.3815 0.4832 0.0364 0.021 Uiso 1 1 calc R . . B5 B 0.2626(3) 0.5865(2) -0.1007(2) 0.0157(7) Uani 1 1 d . . . H5 H 0.2980 0.5905 -0.1491 0.019 Uiso 1 1 calc R . . B6 B 0.2043(3) 0.6780(2) -0.0769(2) 0.0150(7) Uani 1 1 d . . . H6 H 0.2092 0.7450 -0.1016 0.018 Uiso 1 1 calc R . . B7 B 0.1436(3) 0.5771(2) 0.0365(2) 0.0176(8) Uani 1 1 d . . . H7 H 0.1068 0.5707 0.0835 0.021 Uiso 1 1 calc R . . B8 B 0.2094(3) 0.4885(2) 0.0232(2) 0.0187(8) Uani 1 1 d . . . H8 H 0.2148 0.4264 0.0622 0.022 Uiso 1 1 calc R . . B9 B 0.1971(3) 0.4914(2) -0.0962(2) 0.0187(8) Uani 1 1 d . . . H9 H 0.1921 0.4316 -0.1386 0.022 Uiso 1 1 calc R . . B10 B 0.1307(3) 0.5879(2) -0.1519(2) 0.0173(8) Uani 1 1 d . . . H10 H 0.0826 0.5935 -0.2324 0.021 Uiso 1 1 calc R . . B11 B 0.0936(3) 0.6386(2) -0.0732(2) 0.0156(7) Uani 1 1 d . . . H11 H 0.0210 0.6756 -0.1043 0.019 Uiso 1 1 calc R . . B12 B 0.0950(3) 0.5227(2) -0.0790(2) 0.0197(8) Uani 1 1 d . . . H12 H 0.0242 0.4831 -0.1101 0.024 Uiso 1 1 calc R . . C1 C 0.3186(2) 0.6317(2) 0.0087(2) 0.0155(6) Uani 1 1 d . . . C11 C 0.4228(2) 0.6814(2) 0.0425(2) 0.0162(7) Uani 1 1 d . . . C12 C 0.4634(2) 0.7324(2) 0.1394(2) 0.0179(7) Uani 1 1 d . . . H12A H 0.5121 0.7760 0.1410 0.021 Uiso 1 1 calc R . . H12B H 0.4063 0.7642 0.1389 0.021 Uiso 1 1 calc R . . C13 C 0.5145(2) 0.6800(2) 0.2330(2) 0.0204(7) Uani 1 1 d . . . H13A H 0.5400 0.7196 0.2893 0.024 Uiso 1 1 calc R . . H13B H 0.4647 0.6407 0.2367 0.024 Uiso 1 1 calc R . . C14 C 0.6015(2) 0.6274(2) 0.2372(2) 0.0234(7) Uani 1 1 d . . . H14A H 0.6340 0.5937 0.2982 0.028 Uiso 1 1 calc R . . H14B H 0.6526 0.6664 0.2354 0.028 Uiso 1 1 calc R . . C15 C 0.5602(2) 0.5662(2) 0.1500(2) 0.0214(7) Uani 1 1 d . . . H15A H 0.6164 0.5324 0.1511 0.026 Uiso 1 1 calc R . . H15B H 0.5125 0.5250 0.1547 0.026 Uiso 1 1 calc R . . C16 C 0.5062(2) 0.6156(2) 0.0540(2) 0.0182(7) Uani 1 1 d . . . H16A H 0.4752 0.5727 0.0009 0.022 Uiso 1 1 calc R . . H16B H 0.5577 0.6474 0.0445 0.022 Uiso 1 1 calc R . . C111 C 0.4096(2) 0.7456(2) -0.0378(2) 0.0182(7) Uani 1 1 d . . . C112 C 0.4165(2) 0.7229(2) -0.1228(2) 0.0196(7) Uani 1 1 d . . . H112 H 0.4344 0.6645 -0.1375 0.023 Uiso 1 1 calc R . . C113 C 0.3923(2) 0.7971(2) -0.1836(2) 0.0259(8) Uani 1 1 d . . . H113 H 0.3898 0.7999 -0.2484 0.031 Uiso 1 1 calc R . . C114 C 0.3731(2) 0.8665(2) -0.1359(3) 0.0276(8) Uani 1 1 d . . . H114 H 0.3543 0.9269 -0.1610 0.033 Uiso 1 1 calc R . . C115 C 0.3851(2) 0.8350(2) -0.0457(2) 0.0225(7) Uani 1 1 d . . . H115 H 0.3769 0.8700 0.0037 0.027 Uiso 1 1 calc R . . C116 C 0.6568(3) 0.8093(3) 0.0662(3) 0.0419(11) Uani 1 1 d . . . H116 H 0.6745 0.7731 0.1250 0.050 Uiso 1 1 calc R . . C117 C 0.6582(2) 0.7823(3) -0.0186(3) 0.0359(9) Uani 1 1 d . . . H117 H 0.6778 0.7234 -0.0303 0.043 Uiso 1 1 calc R . . C118 C 0.6280(3) 0.8518(3) -0.0841(3) 0.0461(12) Uani 1 1 d . . . H118 H 0.6232 0.8516 -0.1499 0.055 Uiso 1 1 calc R . . C119 C 0.6061(3) 0.9227(3) -0.0396(4) 0.0585(14) Uani 1 1 d . . . H119 H 0.5834 0.9816 -0.0683 0.070 Uiso 1 1 calc R . . C120 C 0.6244(3) 0.8957(3) 0.0531(4) 0.0529(13) Uani 1 1 d . . . H120 H 0.6155 0.9319 0.1013 0.064 Uiso 1 1 calc R . . C2 C 0.1922(2) 0.6700(2) 0.0282(2) 0.0143(7) Uani 1 1 d . . . C21 C 0.1880(2) 0.7534(2) 0.0866(2) 0.0150(6) Uani 1 1 d . . . C22 C 0.2161(2) 0.83409(19) 0.0474(2) 0.0152(7) Uani 1 1 d . . . H22A H 0.2786 0.8219 0.0439 0.018 Uiso 1 1 calc R . . H22B H 0.1619 0.8454 -0.0194 0.018 Uiso 1 1 calc R . . C23 C 0.2323(2) 0.9157(2) 0.1083(2) 0.0173(7) Uani 1 1 d . . . H23A H 0.2580 0.9625 0.0830 0.021 Uiso 1 1 calc R . . H23B H 0.1668 0.9347 0.1020 0.021 Uiso 1 1 calc R . . C24 C 0.3066(2) 0.9008(2) 0.2155(2) 0.0204(7) Uani 1 1 d . . . H24A H 0.3748 0.8909 0.2231 0.024 Uiso 1 1 calc R . . H24B H 0.3094 0.9531 0.2530 0.024 Uiso 1 1 calc R . . C25 C 0.2762(2) 0.8231(2) 0.2560(2) 0.0190(7) Uani 1 1 d . . . H25A H 0.3290 0.8123 0.3236 0.023 Uiso 1 1 calc R . . H25B H 0.2127 0.8365 0.2571 0.023 Uiso 1 1 calc R . . C26 C 0.2617(2) 0.7419(2) 0.19582(19) 0.0163(7) Uani 1 1 d . . . H26A H 0.2364 0.6950 0.2214 0.020 Uiso 1 1 calc R . . H26B H 0.3280 0.7235 0.2037 0.020 Uiso 1 1 calc R . . C211 C 0.0788(2) 0.7609(2) 0.0686(2) 0.0154(6) Uani 1 1 d . . . C212 C -0.0032(2) 0.8021(2) -0.0132(2) 0.0171(7) Uani 1 1 d . . . H212 H 0.0035 0.8410 -0.0607 0.021 Uiso 1 1 calc R . . C213 C -0.0957(2) 0.7783(2) -0.0159(2) 0.0234(7) Uani 1 1 d . . . H213 H -0.1648 0.7956 -0.0666 0.028 Uiso 1 1 calc R . . C214 C -0.0719(2) 0.7234(2) 0.0652(2) 0.0229(7) Uani 1 1 d . . . H214 H -0.1215 0.6955 0.0818 0.028 Uiso 1 1 calc R . . C215 C 0.0344(2) 0.7143(2) 0.1174(2) 0.0176(7) Uani 1 1 d . . . H215 H 0.0723 0.6805 0.1787 0.021 Uiso 1 1 calc R . . C216 C 0.0642(2) 0.9451(2) 0.2009(2) 0.0224(7) Uani 1 1 d . . . H216 H 0.1368 0.9607 0.2269 0.027 Uiso 1 1 calc R . . C217 C -0.0163(2) 0.9754(2) 0.1132(2) 0.0242(8) Uani 1 1 d . . . H217 H -0.0109 1.0165 0.0668 0.029 Uiso 1 1 calc R . . C218 C -0.1063(2) 0.9370(2) 0.1026(2) 0.0233(7) Uani 1 1 d . . . H218 H -0.1756 0.9468 0.0475 0.028 Uiso 1 1 calc R . . C219 C -0.0814(2) 0.8834(2) 0.1837(2) 0.0220(7) Uani 1 1 d . . . H219 H -0.1301 0.8487 0.1960 0.026 Uiso 1 1 calc R . . C220 C 0.0249(2) 0.8871(2) 0.2450(2) 0.0223(7) Uani 1 1 d . . . H220 H 0.0643 0.8560 0.3080 0.027 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 Fe1 0.0199(3) 0.0256(3) 0.0256(3) -0.0046(2) 0.0134(2) -0.0061(2) Fe2 0.0161(3) 0.0221(3) 0.0096(2) -0.00242(17) 0.0051(2) -0.00030(18) B3 0.0154(18) 0.021(2) 0.0136(17) 0.0007(14) 0.0061(15) -0.0004(15) B4 0.0164(19) 0.021(2) 0.0133(17) -0.0014(14) 0.0050(15) 0.0000(15) B5 0.0148(18) 0.019(2) 0.0095(16) -0.0026(14) 0.0025(14) -0.0014(14) B6 0.0122(18) 0.021(2) 0.0095(16) -0.0015(14) 0.0032(14) -0.0017(14) B7 0.0164(18) 0.020(2) 0.0163(17) -0.0007(15) 0.0074(15) -0.0023(15) B8 0.0176(19) 0.023(2) 0.0129(17) -0.0012(15) 0.0050(15) -0.0025(15) B9 0.0161(19) 0.022(2) 0.0148(17) -0.0025(15) 0.0052(15) -0.0030(15) B10 0.0139(18) 0.023(2) 0.0107(16) -0.0031(14) 0.0029(14) -0.0014(15) B11 0.0132(18) 0.022(2) 0.0094(16) -0.0025(14) 0.0039(14) -0.0042(15) B12 0.0190(19) 0.021(2) 0.0142(17) -0.0002(15) 0.0040(15) -0.0024(15) C1 0.0146(16) 0.0200(17) 0.0100(14) -0.0011(12) 0.0044(12) 0.0004(13) C11 0.0133(16) 0.0222(18) 0.0085(14) -0.0017(12) 0.0015(12) -0.0008(13) C12 0.0137(16) 0.0250(18) 0.0129(15) -0.0082(13) 0.0048(13) -0.0035(13) C13 0.0164(17) 0.030(2) 0.0063(14) -0.0051(13) -0.0014(13) 0.0005(14) C14 0.0189(17) 0.034(2) 0.0108(15) -0.0019(14) 0.0019(13) 0.0007(15) C15 0.0140(16) 0.028(2) 0.0159(15) -0.0011(14) 0.0020(13) 0.0033(14) C16 0.0144(16) 0.0241(18) 0.0130(15) -0.0036(13) 0.0040(13) -0.0002(13) C111 0.0132(16) 0.0226(18) 0.0178(15) -0.0018(13) 0.0066(13) -0.0039(13) C112 0.0171(17) 0.0229(18) 0.0162(15) -0.0006(13) 0.0060(13) -0.0038(13) C113 0.0247(19) 0.030(2) 0.0223(17) 0.0046(15) 0.0108(15) -0.0042(15) C114 0.0250(19) 0.023(2) 0.037(2) 0.0107(16) 0.0169(16) 0.0003(15) C115 0.0186(18) 0.0227(19) 0.0295(18) -0.0021(14) 0.0142(15) -0.0033(14) C116 0.022(2) 0.071(3) 0.032(2) -0.009(2) 0.0116(17) -0.021(2) C117 0.0147(18) 0.050(3) 0.040(2) -0.0144(19) 0.0105(17) -0.0072(17) C118 0.024(2) 0.085(4) 0.036(2) -0.001(2) 0.0208(19) -0.016(2) C119 0.035(3) 0.037(3) 0.107(4) -0.001(3) 0.036(3) -0.017(2) C120 0.039(3) 0.060(3) 0.072(3) -0.041(3) 0.036(2) -0.031(2) C2 0.0110(15) 0.0199(18) 0.0098(14) 0.0020(12) 0.0033(12) 0.0011(12) C21 0.0165(16) 0.0192(17) 0.0084(14) -0.0006(12) 0.0050(12) -0.0008(13) C22 0.0140(16) 0.0207(18) 0.0084(14) 0.0010(12) 0.0033(12) -0.0013(12) C23 0.0166(16) 0.0218(18) 0.0134(15) -0.0010(13) 0.0070(13) -0.0024(13) C24 0.0174(17) 0.0237(19) 0.0145(15) -0.0070(13) 0.0030(13) -0.0039(14) C25 0.0223(18) 0.0226(18) 0.0091(14) -0.0025(13) 0.0052(14) 0.0012(13) C26 0.0142(16) 0.0246(18) 0.0064(14) 0.0030(12) 0.0019(12) -0.0005(13) C211 0.0181(16) 0.0186(17) 0.0079(14) -0.0028(12) 0.0049(12) 0.0007(13) C212 0.0171(16) 0.0227(18) 0.0099(14) -0.0020(13) 0.0051(13) 0.0007(13) C213 0.0202(18) 0.028(2) 0.0196(16) -0.0112(14) 0.0079(14) -0.0007(14) C214 0.0221(18) 0.0245(19) 0.0234(17) -0.0067(14) 0.0119(15) -0.0021(14) C215 0.0191(17) 0.0195(18) 0.0159(15) -0.0033(13) 0.0097(13) -0.0005(13) C216 0.0251(18) 0.0256(19) 0.0191(16) -0.0100(14) 0.0128(15) -0.0033(15) C217 0.036(2) 0.0198(19) 0.0193(17) -0.0010(14) 0.0154(16) 0.0016(15) C218 0.0212(18) 0.030(2) 0.0142(15) -0.0016(14) 0.0047(14) 0.0074(15) C219 0.0220(17) 0.030(2) 0.0150(15) -0.0059(14) 0.0096(14) 0.0006(15) C220 0.0217(18) 0.029(2) 0.0130(15) -0.0041(14) 0.0060(14) 0.0034(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C119 2.030(4) . ? Fe1 C118 2.037(3) . ? Fe1 C114 2.037(3) . ? Fe1 C115 2.039(3) . ? Fe1 C113 2.040(3) . ? Fe1 C117 2.044(3) . ? Fe1 C112 2.042(3) . ? Fe1 C120 2.047(4) . ? Fe1 C116 2.064(4) . ? Fe1 C111 2.082(3) . ? Fe2 C213 2.026(3) . ? Fe2 C214 2.032(3) . ? Fe2 C218 2.046(3) . ? Fe2 C219 2.048(3) . ? Fe2 C220 2.057(3) . ? Fe2 C212 2.061(3) . ? Fe2 C215 2.063(3) . ? Fe2 C217 2.066(3) . ? Fe2 C216 2.072(3) . ? Fe2 C211 2.131(3) . ? B3 C1 1.748(4) . ? B3 C2 1.760(4) . ? B3 B7 1.798(5) . ? B3 B4 1.798(5) . ? B3 B8 1.815(5) . ? B3 H3 1.1200 . ? B4 C1 1.670(5) . ? B4 B8 1.759(5) . ? B4 B5 1.786(5) . ? B4 B9 1.793(5) . ? B4 H4 1.1200 . ? B5 C1 1.662(4) . ? B5 B10 1.755(5) . ? B5 B9 1.793(5) . ? B5 B6 1.797(5) . ? B5 H5 1.1200 . ? B6 C2 1.749(4) . ? B6 C1 1.755(4) . ? B6 B11 1.806(5) . ? B6 B10 1.820(5) . ? B6 H6 1.1200 . ? B7 C2 1.647(5) . ? B7 B8 1.762(5) . ? B7 B11 1.788(5) . ? B7 B12 1.806(5) . ? B7 H7 1.1200 . ? B8 B12 1.786(5) . ? B8 B9 1.792(5) . ? B8 H8 1.1200 . ? B9 B12 1.756(5) . ? B9 B10 1.776(5) . ? B9 H9 1.1200 . ? B10 B11 1.765(5) . ? B10 B12 1.790(5) . ? B10 H10 1.1200 . ? B11 C2 1.650(4) . ? B11 B12 1.795(5) . ? B11 H11 1.1200 . ? B12 H12 1.1200 . ? C1 C11 1.597(4) . ? C11 C111 1.540(4) . ? C11 C12 1.556(4) . ? C11 C16 1.561(4) . ? C12 C13 1.524(4) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.520(4) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.530(4) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.531(4) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C111 C115 1.422(5) . ? C111 C112 1.431(4) . ? C112 C113 1.424(5) . ? C112 H112 1.0000 . ? C113 C114 1.416(5) . ? C113 H113 1.0000 . ? C114 C115 1.423(5) . ? C114 H114 1.0000 . ? C115 H115 1.0000 . ? C116 C120 1.403(6) . ? C116 C117 1.406(5) . ? C116 H116 1.0000 . ? C117 C118 1.404(6) . ? C117 H117 1.0000 . ? C118 C119 1.421(6) . ? C118 H118 1.0000 . ? C119 C120 1.409(7) . ? C119 H119 1.0000 . ? C120 H120 1.0000 . ? C2 C21 1.600(4) . ? C21 C22 1.537(4) . ? C21 C211 1.538(4) . ? C21 C26 1.544(4) . ? C22 C23 1.530(4) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.529(4) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.528(4) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.523(4) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C211 C215 1.431(4) . ? C211 C212 1.438(4) . ? C212 C213 1.425(4) . ? C212 H212 1.0000 . ? C213 C214 1.426(5) . ? C213 H213 1.0000 . ? C214 C215 1.418(4) . ? C214 H214 1.0000 . ? C215 H215 1.0000 . ? C216 C217 1.411(4) . ? C216 C220 1.424(5) . ? C216 H216 1.0000 . ? C217 C218 1.417(5) . ? C217 H217 1.0000 . ? C218 C219 1.411(4) . ? C218 H218 1.0000 . ? C219 C220 1.425(4) . ? C219 H219 1.0000 . ? C220 H220 1.0000 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C119 Fe1 C118 40.90(18) . . ? C119 Fe1 C114 104.52(17) . . ? C118 Fe1 C114 120.81(16) . . ? C119 Fe1 C115 122.18(17) . . ? C118 Fe1 C115 157.97(17) . . ? C114 Fe1 C115 40.88(13) . . ? C119 Fe1 C113 119.22(19) . . ? C118 Fe1 C113 105.35(15) . . ? C114 Fe1 C113 40.64(14) . . ? C115 Fe1 C113 68.47(13) . . ? C119 Fe1 C117 68.04(18) . . ? C118 Fe1 C117 40.24(16) . . ? C114 Fe1 C117 158.09(15) . . ? C115 Fe1 C117 160.42(15) . . ? C113 Fe1 C117 123.50(14) . . ? C119 Fe1 C112 156.18(19) . . ? C118 Fe1 C112 121.70(15) . . ? C114 Fe1 C112 68.52(14) . . ? C115 Fe1 C112 68.28(13) . . ? C113 Fe1 C112 40.82(13) . . ? C117 Fe1 C112 109.52(14) . . ? C119 Fe1 C120 40.4(2) . . ? C118 Fe1 C120 67.98(17) . . ? C114 Fe1 C120 121.09(18) . . ? C115 Fe1 C120 108.45(15) . . ? C113 Fe1 C120 155.65(19) . . ? C117 Fe1 C120 67.42(16) . . ? C112 Fe1 C120 162.48(18) . . ? C119 Fe1 C116 67.72(19) . . ? C118 Fe1 C116 67.61(16) . . ? C114 Fe1 C116 158.08(16) . . ? C115 Fe1 C116 124.56(14) . . ? C113 Fe1 C116 161.16(16) . . ? C117 Fe1 C116 40.03(15) . . ? C112 Fe1 C116 126.69(16) . . ? C120 Fe1 C116 39.90(18) . . ? C119 Fe1 C111 159.89(17) . . ? C118 Fe1 C111 158.95(16) . . ? C114 Fe1 C111 68.36(13) . . ? C115 Fe1 C111 40.35(12) . . ? C113 Fe1 C111 68.40(12) . . ? C117 Fe1 C111 125.32(15) . . ? C112 Fe1 C111 40.59(12) . . ? C120 Fe1 C111 125.89(16) . . ? C116 Fe1 C111 111.53(14) . . ? C213 Fe2 C214 41.15(13) . . ? C213 Fe2 C218 100.35(13) . . ? C214 Fe2 C218 114.79(13) . . ? C213 Fe2 C219 115.34(13) . . ? C214 Fe2 C219 100.56(13) . . ? C218 Fe2 C219 40.32(13) . . ? C213 Fe2 C220 153.37(13) . . ? C214 Fe2 C220 120.19(13) . . ? C218 Fe2 C220 68.14(12) . . ? C219 Fe2 C220 40.64(12) . . ? C213 Fe2 C212 40.79(12) . . ? C214 Fe2 C212 68.38(12) . . ? C218 Fe2 C212 120.91(12) . . ? C219 Fe2 C212 153.61(12) . . ? C220 Fe2 C212 165.29(12) . . ? C213 Fe2 C215 68.43(13) . . ? C214 Fe2 C215 40.51(12) . . ? C218 Fe2 C215 152.53(13) . . ? C219 Fe2 C215 120.22(13) . . ? C220 Fe2 C215 110.32(13) . . ? C212 Fe2 C215 67.52(12) . . ? C213 Fe2 C217 119.52(13) . . ? C214 Fe2 C217 152.39(13) . . ? C218 Fe2 C217 40.32(13) . . ? C219 Fe2 C217 67.69(13) . . ? C220 Fe2 C217 67.85(13) . . ? C212 Fe2 C217 110.64(12) . . ? C215 Fe2 C217 166.65(12) . . ? C213 Fe2 C216 158.37(14) . . ? C214 Fe2 C216 159.79(13) . . ? C218 Fe2 C216 67.46(13) . . ? C219 Fe2 C216 67.61(12) . . ? C220 Fe2 C216 40.36(12) . . ? C212 Fe2 C216 129.19(12) . . ? C215 Fe2 C216 130.29(13) . . ? C217 Fe2 C216 39.88(12) . . ? C213 Fe2 C211 68.18(12) . . ? C214 Fe2 C211 67.85(12) . . ? C218 Fe2 C211 160.16(12) . . ? C219 Fe2 C211 158.96(13) . . ? C220 Fe2 C211 129.02(12) . . ? C212 Fe2 C211 40.09(11) . . ? C215 Fe2 C211 39.85(11) . . ? C217 Fe2 C211 130.32(12) . . ? C216 Fe2 C211 117.46(12) . . ? C1 B3 C2 75.82(19) . . ? C1 B3 B7 115.4(2) . . ? C2 B3 B7 55.13(18) . . ? C1 B3 B4 56.18(18) . . ? C2 B3 B4 115.1(2) . . ? B7 B3 B4 107.5(2) . . ? C1 B3 B8 105.3(2) . . ? C2 B3 B8 104.3(2) . . ? B7 B3 B8 58.38(19) . . ? B4 B3 B8 58.26(18) . . ? C1 B3 H3 115.7 . . ? C2 B3 H3 116.6 . . ? B7 B3 H3 122.4 . . ? B4 B3 H3 122.1 . . ? B8 B3 H3 127.1 . . ? C1 B4 B8 111.4(2) . . ? C1 B4 B5 57.35(18) . . ? B8 B4 B5 107.9(2) . . ? C1 B4 B9 108.3(2) . . ? B8 B4 B9 60.60(19) . . ? B5 B4 B9 60.11(19) . . ? C1 B4 B3 60.41(19) . . ? B8 B4 B3 61.34(19) . . ? B5 B4 B3 103.8(2) . . ? B9 B4 B3 107.6(2) . . ? C1 B4 H4 120.9 . . ? B8 B4 H4 119.5 . . ? B5 B4 H4 124.5 . . ? B9 B4 H4 121.4 . . ? B3 B4 H4 122.9 . . ? C1 B5 B10 111.9(2) . . ? C1 B5 B4 57.81(19) . . ? B10 B5 B4 107.8(2) . . ? C1 B5 B9 108.7(2) . . ? B10 B5 B9 60.07(19) . . ? B4 B5 B9 60.12(19) . . ? C1 B5 B6 60.82(19) . . ? B10 B5 B6 61.62(19) . . ? B4 B5 B6 104.5(2) . . ? B9 B5 B6 107.7(2) . . ? C1 B5 H5 120.4 . . ? B10 B5 H5 119.6 . . ? B4 B5 H5 124.2 . . ? B9 B5 H5 121.6 . . ? B6 B5 H5 122.5 . . ? C2 B6 C1 75.93(18) . . ? C2 B6 B5 115.0(2) . . ? C1 B6 B5 55.78(17) . . ? C2 B6 B11 55.28(17) . . ? C1 B6 B11 115.1(2) . . ? B5 B6 B11 107.1(2) . . ? C2 B6 B10 104.4(2) . . ? C1 B6 B10 104.8(2) . . ? B5 B6 B10 58.07(18) . . ? B11 B6 B10 58.24(18) . . ? C2 B6 H6 116.4 . . ? C1 B6 H6 116.1 . . ? B5 B6 H6 122.4 . . ? B11 B6 H6 122.5 . . ? B10 B6 H6 127.2 . . ? C2 B7 B8 111.8(2) . . ? C2 B7 B11 57.24(18) . . ? B8 B7 B11 107.6(2) . . ? C2 B7 B3 61.25(19) . . ? B8 B7 B3 61.3(2) . . ? B11 B7 B3 104.3(2) . . ? C2 B7 B12 108.1(2) . . ? B8 B7 B12 60.07(19) . . ? B11 B7 B12 59.94(19) . . ? B3 B7 B12 107.3(2) . . ? C2 B7 H7 120.6 . . ? B8 B7 H7 119.7 . . ? B11 B7 H7 124.5 . . ? B3 B7 H7 122.5 . . ? B12 B7 H7 121.9 . . ? B4 B8 B7 110.9(3) . . ? B4 B8 B12 108.8(2) . . ? B7 B8 B12 61.2(2) . . ? B4 B8 B9 60.65(19) . . ? B7 B8 B9 108.8(3) . . ? B12 B8 B9 58.77(19) . . ? B4 B8 B3 60.40(19) . . ? B7 B8 B3 60.3(2) . . ? B12 B8 B3 107.4(3) . . ? B9 B8 B3 106.9(2) . . ? B4 B8 H8 120.1 . . ? B7 B8 H8 119.9 . . ? B12 B8 H8 122.0 . . ? B9 B8 H8 122.4 . . ? B3 B8 H8 122.5 . . ? B12 B9 B10 60.9(2) . . ? B12 B9 B4 108.6(2) . . ? B10 B9 B4 106.6(3) . . ? B12 B9 B5 108.8(3) . . ? B10 B9 B5 58.92(19) . . ? B4 B9 B5 59.76(19) . . ? B12 B9 B8 60.45(19) . . ? B10 B9 B8 106.7(2) . . ? B4 B9 B8 58.76(18) . . ? B5 B9 B8 106.2(2) . . ? B12 B9 H9 120.3 . . ? B10 B9 H9 122.6 . . ? B4 B9 H9 122.3 . . ? B5 B9 H9 122.3 . . ? B8 B9 H9 123.0 . . ? B5 B10 B11 110.8(2) . . ? B5 B10 B9 61.00(19) . . ? B11 B10 B9 108.8(2) . . ? B5 B10 B12 108.9(2) . . ? B11 B10 B12 60.67(19) . . ? B9 B10 B12 58.98(19) . . ? B5 B10 B6 60.31(19) . . ? B11 B10 B6 60.49(18) . . ? B9 B10 B6 107.4(2) . . ? B12 B10 B6 107.2(2) . . ? B5 B10 H10 120.0 . . ? B11 B10 H10 120.1 . . ? B9 B10 H10 122.0 . . ? B12 B10 H10 122.2 . . ? B6 B10 H10 122.4 . . ? C2 B11 B10 111.3(2) . . ? C2 B11 B7 57.06(18) . . ? B10 B11 B7 107.9(2) . . ? C2 B11 B12 108.4(2) . . ? B10 B11 B12 60.36(19) . . ? B7 B11 B12 60.51(19) . . ? C2 B11 B6 60.60(18) . . ? B10 B11 B6 61.27(19) . . ? B7 B11 B6 103.8(2) . . ? B12 B11 B6 107.6(2) . . ? C2 B11 H11 120.9 . . ? B10 B11 H11 119.6 . . ? B7 B11 H11 124.4 . . ? B12 B11 H11 121.3 . . ? B6 B11 H11 122.9 . . ? B9 B12 B8 60.78(19) . . ? B9 B12 B10 60.1(2) . . ? B8 B12 B10 106.4(2) . . ? B9 B12 B11 108.4(2) . . ? B8 B12 B11 106.2(2) . . ? B10 B12 B11 58.97(19) . . ? B9 B12 B7 108.4(2) . . ? B8 B12 B7 58.75(19) . . ? B10 B12 B7 106.1(2) . . ? B11 B12 B7 59.55(19) . . ? B9 B12 H12 120.5 . . ? B8 B12 H12 122.8 . . ? B10 B12 H12 123.1 . . ? B11 B12 H12 122.4 . . ? B7 B12 H12 122.5 . . ? C11 C1 B5 118.6(2) . . ? C11 C1 B4 122.0(2) . . ? B5 C1 B4 64.8(2) . . ? C11 C1 B3 125.7(2) . . ? B5 C1 B3 111.5(2) . . ? B4 C1 B3 63.42(19) . . ? C11 C1 B6 120.7(2) . . ? B5 C1 B6 63.40(19) . . ? B4 C1 B6 111.6(2) . . ? B3 C1 B6 99.0(2) . . ? C11 C1 C2 128.3(2) . . ? B5 C1 C2 102.4(2) . . ? B4 C1 C2 102.7(2) . . ? B3 C1 C2 52.33(16) . . ? B6 C1 C2 51.91(15) . . ? C111 C11 C12 108.0(2) . . ? C111 C11 C16 107.2(2) . . ? C12 C11 C16 107.3(2) . . ? C111 C11 C1 108.5(2) . . ? C12 C11 C1 115.7(2) . . ? C16 C11 C1 109.8(2) . . ? C13 C12 C11 117.0(3) . . ? C13 C12 H12A 108.0 . . ? C11 C12 H12A 108.0 . . ? C13 C12 H12B 108.0 . . ? C11 C12 H12B 108.0 . . ? H12A C12 H12B 107.3 . . ? C14 C13 C12 110.8(2) . . ? C14 C13 H13A 109.5 . . ? C12 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 108.1 . . ? C13 C14 C15 108.5(2) . . ? C13 C14 H14A 110.0 . . ? C15 C14 H14A 110.0 . . ? C13 C14 H14B 110.0 . . ? C15 C14 H14B 110.0 . . ? H14A C14 H14B 108.4 . . ? C16 C15 C14 111.7(3) . . ? C16 C15 H15A 109.3 . . ? C14 C15 H15A 109.3 . . ? C16 C15 H15B 109.3 . . ? C14 C15 H15B 109.3 . . ? H15A C15 H15B 107.9 . . ? C15 C16 C11 117.3(2) . . ? C15 C16 H16A 108.0 . . ? C11 C16 H16A 108.0 . . ? C15 C16 H16B 108.0 . . ? C11 C16 H16B 108.0 . . ? H16A C16 H16B 107.2 . . ? C115 C111 C112 106.8(3) . . ? C115 C111 C11 128.7(3) . . ? C112 C111 C11 124.5(3) . . ? C115 C111 Fe1 68.19(17) . . ? C112 C111 Fe1 68.20(17) . . ? C11 C111 Fe1 130.3(2) . . ? C113 C112 C111 108.5(3) . . ? C113 C112 Fe1 69.53(19) . . ? C111 C112 Fe1 71.21(18) . . ? C113 C112 H112 125.7 . . ? C111 C112 H112 125.7 . . ? Fe1 C112 H112 125.7 . . ? C114 C113 C112 107.9(3) . . ? C114 C113 Fe1 69.6(2) . . ? C112 C113 Fe1 69.65(18) . . ? C114 C113 H113 126.0 . . ? C112 C113 H113 126.0 . . ? Fe1 C113 H113 126.0 . . ? C113 C114 C115 107.8(3) . . ? C113 C114 Fe1 69.80(19) . . ? C115 C114 Fe1 69.61(19) . . ? C113 C114 H114 126.1 . . ? C115 C114 H114 126.1 . . ? Fe1 C114 H114 126.1 . . ? C114 C115 C111 108.9(3) . . ? C114 C115 Fe1 69.51(18) . . ? C111 C115 Fe1 71.46(17) . . ? C114 C115 H115 125.6 . . ? C111 C115 H115 125.6 . . ? Fe1 C115 H115 125.6 . . ? C120 C116 C117 107.8(4) . . ? C120 C116 Fe1 69.4(2) . . ? C117 C116 Fe1 69.2(2) . . ? C120 C116 H116 126.1 . . ? C117 C116 H116 126.1 . . ? Fe1 C116 H116 126.1 . . ? C118 C117 C116 108.6(4) . . ? C118 C117 Fe1 69.6(2) . . ? C116 C117 Fe1 70.7(2) . . ? C118 C117 H117 125.7 . . ? C116 C117 H117 125.7 . . ? Fe1 C117 H117 125.7 . . ? C117 C118 C119 107.6(4) . . ? C117 C118 Fe1 70.2(2) . . ? C119 C118 Fe1 69.3(2) . . ? C117 C118 H118 126.2 . . ? C119 C118 H118 126.2 . . ? Fe1 C118 H118 126.2 . . ? C120 C119 C118 107.5(4) . . ? C120 C119 Fe1 70.4(2) . . ? C118 C119 Fe1 69.8(2) . . ? C120 C119 H119 126.2 . . ? C118 C119 H119 126.2 . . ? Fe1 C119 H119 126.2 . . ? C116 C120 C119 108.4(4) . . ? C116 C120 Fe1 70.7(2) . . ? C119 C120 Fe1 69.1(2) . . ? C116 C120 H120 125.8 . . ? C119 C120 H120 125.8 . . ? Fe1 C120 H120 125.8 . . ? C21 C2 B7 121.1(2) . . ? C21 C2 B11 121.7(2) . . ? B7 C2 B11 65.7(2) . . ? C21 C2 B6 122.3(2) . . ? B7 C2 B6 112.8(2) . . ? B11 C2 B6 64.12(18) . . ? C21 C2 B3 121.9(2) . . ? B7 C2 B3 63.6(2) . . ? B11 C2 B3 112.2(2) . . ? B6 C2 B3 98.7(2) . . ? C21 C2 C1 125.7(2) . . ? B7 C2 C1 103.3(2) . . ? B11 C2 C1 103.5(2) . . ? B6 C2 C1 52.15(15) . . ? B3 C2 C1 51.85(15) . . ? C22 C21 C211 110.0(2) . . ? C22 C21 C26 110.3(2) . . ? C211 C21 C26 110.7(2) . . ? C22 C21 C2 109.3(2) . . ? C211 C21 C2 106.7(2) . . ? C26 C21 C2 109.7(2) . . ? C23 C22 C21 114.3(2) . . ? C23 C22 H22A 108.7 . . ? C21 C22 H22A 108.7 . . ? C23 C22 H22B 108.7 . . ? C21 C22 H22B 108.7 . . ? H22A C22 H22B 107.6 . . ? C24 C23 C22 112.1(3) . . ? C24 C23 H23A 109.2 . . ? C22 C23 H23A 109.2 . . ? C24 C23 H23B 109.2 . . ? C22 C23 H23B 109.2 . . ? H23A C23 H23B 107.9 . . ? C25 C24 C23 111.5(2) . . ? C25 C24 H24A 109.3 . . ? C23 C24 H24A 109.3 . . ? C25 C24 H24B 109.3 . . ? C23 C24 H24B 109.3 . . ? H24A C24 H24B 108.0 . . ? C26 C25 C24 111.9(2) . . ? C26 C25 H25A 109.2 . . ? C24 C25 H25A 109.2 . . ? C26 C25 H25B 109.2 . . ? C24 C25 H25B 109.2 . . ? H25A C25 H25B 107.9 . . ? C25 C26 C21 114.0(3) . . ? C25 C26 H26A 108.7 . . ? C21 C26 H26A 108.7 . . ? C25 C26 H26B 108.8 . . ? C21 C26 H26B 108.7 . . ? H26A C26 H26B 107.6 . . ? C215 C211 C212 106.0(3) . . ? C215 C211 C21 126.9(3) . . ? C212 C211 C21 126.0(2) . . ? C215 C211 Fe2 67.52(16) . . ? C212 C211 Fe2 67.35(16) . . ? C21 C211 Fe2 138.8(2) . . ? C213 C212 C211 109.0(3) . . ? C213 C212 Fe2 68.25(17) . . ? C211 C212 Fe2 72.56(16) . . ? C213 C212 H212 125.5 . . ? C211 C212 H212 125.5 . . ? Fe2 C212 H212 125.5 . . ? C214 C213 C212 107.6(3) . . ? C214 C213 Fe2 69.66(18) . . ? C212 C213 Fe2 70.96(17) . . ? C214 C213 H213 126.2 . . ? C212 C213 H213 126.2 . . ? Fe2 C213 H213 126.2 . . ? C215 C214 C213 107.9(3) . . ? C215 C214 Fe2 70.93(18) . . ? C213 C214 Fe2 69.19(18) . . ? C215 C214 H214 126.1 . . ? C213 C214 H214 126.1 . . ? Fe2 C214 H214 126.1 . . ? C214 C215 C211 109.4(3) . . ? C214 C215 Fe2 68.55(18) . . ? C211 C215 Fe2 72.63(18) . . ? C214 C215 H215 125.3 . . ? C211 C215 H215 125.3 . . ? Fe2 C215 H215 125.3 . . ? C217 C216 C220 108.5(3) . . ? C217 C216 Fe2 69.87(19) . . ? C220 C216 Fe2 69.26(18) . . ? C217 C216 H216 125.7 . . ? C220 C216 H216 125.7 . . ? Fe2 C216 H216 125.7 . . ? C216 C217 C218 107.9(3) . . ? C216 C217 Fe2 70.26(19) . . ? C218 C217 Fe2 69.07(19) . . ? C216 C217 H217 126.1 . . ? C218 C217 H217 126.1 . . ? Fe2 C217 H217 126.1 . . ? C219 C218 C217 108.2(3) . . ? C219 C218 Fe2 69.91(18) . . ? C217 C218 Fe2 70.61(19) . . ? C219 C218 H218 125.9 . . ? C217 C218 H218 125.9 . . ? Fe2 C218 H218 125.9 . . ? C218 C219 C220 108.3(3) . . ? C218 C219 Fe2 69.77(17) . . ? C220 C219 Fe2 70.01(17) . . ? C218 C219 H219 125.9 . . ? C220 C219 H219 125.9 . . ? Fe2 C219 H219 125.9 . . ? C219 C220 C216 107.1(3) . . ? C219 C220 Fe2 69.35(17) . . ? C216 C220 Fe2 70.38(17) . . ? C219 C220 H220 126.4 . . ? C216 C220 H220 126.4 . . ? Fe2 C220 H220 126.4 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 B3 B4 C1 50.2(2) . . . . ? B7 B3 B4 C1 109.3(3) . . . . ? B8 B3 B4 C1 142.0(2) . . . . ? C1 B3 B4 B8 -142.0(2) . . . . ? C2 B3 B4 B8 -91.8(3) . . . . ? B7 B3 B4 B8 -32.7(2) . . . . ? C1 B3 B4 B5 -38.9(2) . . . . ? C2 B3 B4 B5 11.3(3) . . . . ? B7 B3 B4 B5 70.3(3) . . . . ? B8 B3 B4 B5 103.1(2) . . . . ? C1 B3 B4 B9 -101.5(3) . . . . ? C2 B3 B4 B9 -51.3(3) . . . . ? B7 B3 B4 B9 7.8(3) . . . . ? B8 B3 B4 B9 40.5(2) . . . . ? B8 B4 B5 C1 104.4(3) . . . . ? B9 B4 B5 C1 143.1(2) . . . . ? B3 B4 B5 C1 40.5(2) . . . . ? C1 B4 B5 B10 -105.1(3) . . . . ? B8 B4 B5 B10 -0.8(3) . . . . ? B9 B4 B5 B10 37.9(2) . . . . ? B3 B4 B5 B10 -64.7(3) . . . . ? C1 B4 B5 B9 -143.1(2) . . . . ? B8 B4 B5 B9 -38.7(2) . . . . ? B3 B4 B5 B9 -102.6(2) . . . . ? C1 B4 B5 B6 -40.8(2) . . . . ? B8 B4 B5 B6 63.6(3) . . . . ? B9 B4 B5 B6 102.3(2) . . . . ? B3 B4 B5 B6 -0.3(3) . . . . ? C1 B5 B6 C2 -50.1(2) . . . . ? B10 B5 B6 C2 91.9(3) . . . . ? B4 B5 B6 C2 -10.8(3) . . . . ? B9 B5 B6 C2 52.0(3) . . . . ? B10 B5 B6 C1 142.0(2) . . . . ? B4 B5 B6 C1 39.3(2) . . . . ? B9 B5 B6 C1 102.0(2) . . . . ? C1 B5 B6 B11 -109.1(2) . . . . ? B10 B5 B6 B11 32.8(2) . . . . ? B4 B5 B6 B11 -69.9(3) . . . . ? B9 B5 B6 B11 -7.1(3) . . . . ? C1 B5 B6 B10 -142.0(2) . . . . ? B4 B5 B6 B10 -102.7(2) . . . . ? B9 B5 B6 B10 -39.9(2) . . . . ? C1 B3 B7 C2 -48.6(2) . . . . ? B4 B3 B7 C2 -108.8(3) . . . . ? B8 B3 B7 C2 -141.5(2) . . . . ? C1 B3 B7 B8 92.9(3) . . . . ? C2 B3 B7 B8 141.5(2) . . . . ? B4 B3 B7 B8 32.7(2) . . . . ? C1 B3 B7 B11 -9.5(3) . . . . ? C2 B3 B7 B11 39.1(2) . . . . ? B4 B3 B7 B11 -69.8(3) . . . . ? B8 B3 B7 B11 -102.5(2) . . . . ? C1 B3 B7 B12 52.9(3) . . . . ? C2 B3 B7 B12 101.5(3) . . . . ? B4 B3 B7 B12 -7.3(3) . . . . ? B8 B3 B7 B12 -40.0(2) . . . . ? C1 B4 B8 B7 -0.8(3) . . . . ? B5 B4 B8 B7 -61.9(3) . . . . ? B9 B4 B8 B7 -100.4(3) . . . . ? B3 B4 B8 B7 34.3(2) . . . . ? C1 B4 B8 B12 64.7(3) . . . . ? B5 B4 B8 B12 3.5(3) . . . . ? B9 B4 B8 B12 -34.9(2) . . . . ? B3 B4 B8 B12 99.8(3) . . . . ? C1 B4 B8 B9 99.6(3) . . . . ? B5 B4 B8 B9 38.5(2) . . . . ? B3 B4 B8 B9 134.7(3) . . . . ? C1 B4 B8 B3 -35.1(2) . . . . ? B5 B4 B8 B3 -96.2(3) . . . . ? B9 B4 B8 B3 -134.7(3) . . . . ? C2 B7 B8 B4 1.6(3) . . . . ? B11 B7 B8 B4 62.6(3) . . . . ? B3 B7 B8 B4 -34.3(2) . . . . ? B12 B7 B8 B4 100.6(3) . . . . ? C2 B7 B8 B12 -98.9(3) . . . . ? B11 B7 B8 B12 -37.9(2) . . . . ? B3 B7 B8 B12 -134.9(2) . . . . ? C2 B7 B8 B9 -63.3(3) . . . . ? B11 B7 B8 B9 -2.2(3) . . . . ? B3 B7 B8 B9 -99.2(3) . . . . ? B12 B7 B8 B9 35.7(2) . . . . ? C2 B7 B8 B3 36.0(2) . . . . ? B11 B7 B8 B3 97.0(2) . . . . ? B12 B7 B8 B3 134.9(2) . . . . ? C1 B3 B8 B4 32.0(2) . . . . ? C2 B3 B8 B4 110.9(2) . . . . ? B7 B3 B8 B4 142.7(3) . . . . ? C1 B3 B8 B7 -110.7(2) . . . . ? C2 B3 B8 B7 -31.8(2) . . . . ? B4 B3 B8 B7 -142.7(3) . . . . ? C1 B3 B8 B12 -70.1(3) . . . . ? C2 B3 B8 B12 8.8(3) . . . . ? B7 B3 B8 B12 40.6(2) . . . . ? B4 B3 B8 B12 -102.1(3) . . . . ? C1 B3 B8 B9 -8.4(3) . . . . ? C2 B3 B8 B9 70.6(3) . . . . ? B7 B3 B8 B9 102.4(3) . . . . ? B4 B3 B8 B9 -40.4(2) . . . . ? C1 B4 B9 B12 -69.1(3) . . . . ? B8 B4 B9 B12 35.6(2) . . . . ? B5 B4 B9 B12 -101.3(3) . . . . ? B3 B4 B9 B12 -5.3(3) . . . . ? C1 B4 B9 B10 -4.9(3) . . . . ? B8 B4 B9 B10 99.8(3) . . . . ? B5 B4 B9 B10 -37.1(2) . . . . ? B3 B4 B9 B10 58.9(3) . . . . ? C1 B4 B9 B5 32.2(2) . . . . ? B8 B4 B9 B5 136.9(3) . . . . ? B3 B4 B9 B5 96.1(3) . . . . ? C1 B4 B9 B8 -104.7(3) . . . . ? B5 B4 B9 B8 -136.9(3) . . . . ? B3 B4 B9 B8 -40.9(2) . . . . ? C1 B5 B9 B12 68.6(3) . . . . ? B10 B5 B9 B12 -36.4(2) . . . . ? B4 B5 B9 B12 101.1(3) . . . . ? B6 B5 B9 B12 4.2(3) . . . . ? C1 B5 B9 B10 105.0(3) . . . . ? B4 B5 B9 B10 137.5(2) . . . . ? B6 B5 B9 B10 40.7(2) . . . . ? C1 B5 B9 B4 -32.5(2) . . . . ? B10 B5 B9 B4 -137.5(2) . . . . ? B6 B5 B9 B4 -96.9(2) . . . . ? C1 B5 B9 B8 5.0(3) . . . . ? B10 B5 B9 B8 -100.1(3) . . . . ? B4 B5 B9 B8 37.4(2) . . . . ? B6 B5 B9 B8 -59.4(3) . . . . ? B4 B8 B9 B12 -140.7(3) . . . . ? B7 B8 B9 B12 -36.7(2) . . . . ? B3 B8 B9 B12 -100.4(3) . . . . ? B4 B8 B9 B10 -99.6(3) . . . . ? B7 B8 B9 B10 4.3(3) . . . . ? B12 B8 B9 B10 41.1(2) . . . . ? B3 B8 B9 B10 -59.4(3) . . . . ? B7 B8 B9 B4 103.9(3) . . . . ? B12 B8 B9 B4 140.7(3) . . . . ? B3 B8 B9 B4 40.2(2) . . . . ? B4 B8 B9 B5 -37.9(2) . . . . ? B7 B8 B9 B5 66.0(3) . . . . ? B12 B8 B9 B5 102.8(3) . . . . ? B3 B8 B9 B5 2.3(3) . . . . ? C1 B5 B10 B11 0.9(4) . . . . ? B4 B5 B10 B11 62.6(3) . . . . ? B9 B5 B10 B11 100.6(3) . . . . ? B6 B5 B10 B11 -34.5(2) . . . . ? C1 B5 B10 B9 -99.7(3) . . . . ? B4 B5 B10 B9 -38.0(2) . . . . ? B6 B5 B10 B9 -135.1(2) . . . . ? C1 B5 B10 B12 -64.0(3) . . . . ? B4 B5 B10 B12 -2.3(3) . . . . ? B9 B5 B10 B12 35.6(2) . . . . ? B6 B5 B10 B12 -99.5(3) . . . . ? C1 B5 B10 B6 35.5(2) . . . . ? B4 B5 B10 B6 97.2(2) . . . . ? B9 B5 B10 B6 135.1(2) . . . . ? B12 B9 B10 B5 140.0(2) . . . . ? B4 B9 B10 B5 37.5(2) . . . . ? B8 B9 B10 B5 99.1(3) . . . . ? B12 B9 B10 B11 36.0(2) . . . . ? B4 B9 B10 B11 -66.4(3) . . . . ? B5 B9 B10 B11 -103.9(3) . . . . ? B8 B9 B10 B11 -4.8(3) . . . . ? B4 B9 B10 B12 -102.4(2) . . . . ? B5 B9 B10 B12 -140.0(2) . . . . ? B8 B9 B10 B12 -40.8(2) . . . . ? B12 B9 B10 B6 100.0(2) . . . . ? B4 B9 B10 B6 -2.4(3) . . . . ? B5 B9 B10 B6 -40.0(2) . . . . ? B8 B9 B10 B6 59.2(3) . . . . ? C2 B6 B10 B5 -110.8(2) . . . . ? C1 B6 B10 B5 -31.8(2) . . . . ? B11 B6 B10 B5 -142.5(3) . . . . ? C2 B6 B10 B11 31.7(2) . . . . ? C1 B6 B10 B11 110.7(2) . . . . ? B5 B6 B10 B11 142.5(3) . . . . ? C2 B6 B10 B9 -70.5(3) . . . . ? C1 B6 B10 B9 8.5(3) . . . . ? B5 B6 B10 B9 40.3(2) . . . . ? B11 B6 B10 B9 -102.2(3) . . . . ? C2 B6 B10 B12 -8.4(3) . . . . ? C1 B6 B10 B12 70.5(3) . . . . ? B5 B6 B10 B12 102.4(3) . . . . ? B11 B6 B10 B12 -40.1(2) . . . . ? B5 B10 B11 C2 -0.9(4) . . . . ? B9 B10 B11 C2 64.3(3) . . . . ? B12 B10 B11 C2 99.7(3) . . . . ? B6 B10 B11 C2 -35.4(2) . . . . ? B5 B10 B11 B7 -61.8(3) . . . . ? B9 B10 B11 B7 3.5(3) . . . . ? B12 B10 B11 B7 38.8(2) . . . . ? B6 B10 B11 B7 -96.3(2) . . . . ? B5 B10 B11 B12 -100.6(3) . . . . ? B9 B10 B11 B12 -35.3(2) . . . . ? B6 B10 B11 B12 -135.1(2) . . . . ? B5 B10 B11 B6 34.5(2) . . . . ? B9 B10 B11 B6 99.7(3) . . . . ? B12 B10 B11 B6 135.1(2) . . . . ? B8 B7 B11 C2 -105.0(3) . . . . ? B3 B7 B11 C2 -41.1(2) . . . . ? B12 B7 B11 C2 -143.0(3) . . . . ? C2 B7 B11 B10 104.2(3) . . . . ? B8 B7 B11 B10 -0.8(3) . . . . ? B3 B7 B11 B10 63.2(3) . . . . ? B12 B7 B11 B10 -38.8(2) . . . . ? C2 B7 B11 B12 143.0(3) . . . . ? B8 B7 B11 B12 38.0(2) . . . . ? B3 B7 B11 B12 101.9(3) . . . . ? C2 B7 B11 B6 40.4(2) . . . . ? B8 B7 B11 B6 -64.6(3) . . . . ? B3 B7 B11 B6 -0.7(3) . . . . ? B12 B7 B11 B6 -102.6(2) . . . . ? C1 B6 B11 C2 49.3(2) . . . . ? B5 B6 B11 C2 109.0(3) . . . . ? B10 B6 B11 C2 141.7(3) . . . . ? C2 B6 B11 B10 -141.7(3) . . . . ? C1 B6 B11 B10 -92.4(3) . . . . ? B5 B6 B11 B10 -32.7(2) . . . . ? C2 B6 B11 B7 -38.6(2) . . . . ? C1 B6 B11 B7 10.7(3) . . . . ? B5 B6 B11 B7 70.3(3) . . . . ? B10 B6 B11 B7 103.1(3) . . . . ? C2 B6 B11 B12 -101.6(3) . . . . ? C1 B6 B11 B12 -52.3(3) . . . . ? B5 B6 B11 B12 7.3(3) . . . . ? B10 B6 B11 B12 40.1(2) . . . . ? B10 B9 B12 B8 -133.9(3) . . . . ? B4 B9 B12 B8 -34.9(2) . . . . ? B5 B9 B12 B8 -98.3(3) . . . . ? B4 B9 B12 B10 99.1(3) . . . . ? B5 B9 B12 B10 35.6(2) . . . . ? B8 B9 B12 B10 133.9(3) . . . . ? B10 B9 B12 B11 -35.2(2) . . . . ? B4 B9 B12 B11 63.8(3) . . . . ? B5 B9 B12 B11 0.4(3) . . . . ? B8 B9 B12 B11 98.7(3) . . . . ? B10 B9 B12 B7 -98.3(3) . . . . ? B4 B9 B12 B7 0.7(3) . . . . ? B5 B9 B12 B7 -62.7(3) . . . . ? B8 B9 B12 B7 35.6(2) . . . . ? B4 B8 B12 B9 35.7(2) . . . . ? B7 B8 B12 B9 139.8(3) . . . . ? B3 B8 B12 B9 99.6(3) . . . . ? B4 B8 B12 B10 -4.9(3) . . . . ? B7 B8 B12 B10 99.2(3) . . . . ? B9 B8 B12 B10 -40.6(2) . . . . ? B3 B8 B12 B10 59.0(3) . . . . ? B4 B8 B12 B11 -66.6(3) . . . . ? B7 B8 B12 B11 37.5(2) . . . . ? B9 B8 B12 B11 -102.3(3) . . . . ? B3 B8 B12 B11 -2.7(3) . . . . ? B4 B8 B12 B7 -104.0(3) . . . . ? B9 B8 B12 B7 -139.8(3) . . . . ? B3 B8 B12 B7 -40.2(2) . . . . ? B5 B10 B12 B9 -36.5(2) . . . . ? B11 B10 B12 B9 -140.3(2) . . . . ? B6 B10 B12 B9 -100.3(3) . . . . ? B5 B10 B12 B8 4.4(3) . . . . ? B11 B10 B12 B8 -99.4(3) . . . . ? B9 B10 B12 B8 40.9(2) . . . . ? B6 B10 B12 B8 -59.3(3) . . . . ? B5 B10 B12 B11 103.8(3) . . . . ? B9 B10 B12 B11 140.3(2) . . . . ? B6 B10 B12 B11 40.0(2) . . . . ? B5 B10 B12 B7 65.9(3) . . . . ? B11 B10 B12 B7 -37.9(2) . . . . ? B9 B10 B12 B7 102.4(3) . . . . ? B6 B10 B12 B7 2.1(3) . . . . ? C2 B11 B12 B9 -68.9(3) . . . . ? B10 B11 B12 B9 35.7(2) . . . . ? B7 B11 B12 B9 -101.0(3) . . . . ? B6 B11 B12 B9 -4.8(3) . . . . ? C2 B11 B12 B8 -4.9(3) . . . . ? B10 B11 B12 B8 99.6(3) . . . . ? B7 B11 B12 B8 -37.1(2) . . . . ? B6 B11 B12 B8 59.1(3) . . . . ? C2 B11 B12 B10 -104.6(3) . . . . ? B7 B11 B12 B10 -136.7(2) . . . . ? B6 B11 B12 B10 -40.5(2) . . . . ? C2 B11 B12 B7 32.2(2) . . . . ? B10 B11 B12 B7 136.7(2) . . . . ? B6 B11 B12 B7 96.2(2) . . . . ? C2 B7 B12 B9 68.7(3) . . . . ? B8 B7 B12 B9 -36.5(2) . . . . ? B11 B7 B12 B9 100.9(3) . . . . ? B3 B7 B12 B9 4.1(3) . . . . ? C2 B7 B12 B8 105.2(3) . . . . ? B11 B7 B12 B8 137.4(3) . . . . ? B3 B7 B12 B8 40.6(2) . . . . ? C2 B7 B12 B10 5.5(3) . . . . ? B8 B7 B12 B10 -99.7(3) . . . . ? B11 B7 B12 B10 37.7(2) . . . . ? B3 B7 B12 B10 -59.1(3) . . . . ? C2 B7 B12 B11 -32.2(2) . . . . ? B8 B7 B12 B11 -137.4(3) . . . . ? B3 B7 B12 B11 -96.8(3) . . . . ? B10 B5 C1 C11 -147.9(3) . . . . ? B4 B5 C1 C11 114.3(3) . . . . ? B9 B5 C1 C11 147.7(3) . . . . ? B6 B5 C1 C11 -112.1(3) . . . . ? B10 B5 C1 B4 97.8(3) . . . . ? B9 B5 C1 B4 33.4(2) . . . . ? B6 B5 C1 B4 133.6(2) . . . . ? B10 B5 C1 B3 53.6(3) . . . . ? B4 B5 C1 B3 -44.2(2) . . . . ? B9 B5 C1 B3 -10.8(3) . . . . ? B6 B5 C1 B3 89.4(2) . . . . ? B10 B5 C1 B6 -35.8(2) . . . . ? B4 B5 C1 B6 -133.6(2) . . . . ? B9 B5 C1 B6 -100.2(3) . . . . ? B10 B5 C1 C2 -0.5(3) . . . . ? B4 B5 C1 C2 -98.3(2) . . . . ? B9 B5 C1 C2 -64.9(3) . . . . ? B6 B5 C1 C2 35.26(18) . . . . ? B8 B4 C1 C11 152.6(2) . . . . ? B5 B4 C1 C11 -109.3(3) . . . . ? B9 B4 C1 C11 -142.6(2) . . . . ? B3 B4 C1 C11 117.2(3) . . . . ? B8 B4 C1 B5 -98.1(3) . . . . ? B9 B4 C1 B5 -33.3(2) . . . . ? B3 B4 C1 B5 -133.5(2) . . . . ? B8 B4 C1 B3 35.4(2) . . . . ? B5 B4 C1 B3 133.5(2) . . . . ? B9 B4 C1 B3 100.2(2) . . . . ? B8 B4 C1 B6 -54.0(3) . . . . ? B5 B4 C1 B6 44.1(2) . . . . ? B9 B4 C1 B6 10.9(3) . . . . ? B3 B4 C1 B6 -89.4(2) . . . . ? B8 B4 C1 C2 -0.2(3) . . . . ? B5 B4 C1 C2 97.9(2) . . . . ? B9 B4 C1 C2 64.6(2) . . . . ? B3 B4 C1 C2 -35.62(18) . . . . ? C2 B3 C1 C11 114.1(3) . . . . ? B7 B3 C1 C11 153.5(3) . . . . ? B4 B3 C1 C11 -111.8(3) . . . . ? B8 B3 C1 C11 -144.6(3) . . . . ? C2 B3 C1 B5 -89.3(2) . . . . ? B7 B3 C1 B5 -49.8(3) . . . . ? B4 B3 C1 B5 44.9(2) . . . . ? B8 B3 C1 B5 12.0(3) . . . . ? C2 B3 C1 B4 -134.1(2) . . . . ? B7 B3 C1 B4 -94.7(3) . . . . ? B8 B3 C1 B4 -32.9(2) . . . . ? C2 B3 C1 B6 -24.4(2) . . . . ? B7 B3 C1 B6 15.0(3) . . . . ? B4 B3 C1 B6 109.7(2) . . . . ? B8 B3 C1 B6 76.8(3) . . . . ? B7 B3 C1 C2 39.4(2) . . . . ? B4 B3 C1 C2 134.1(2) . . . . ? B8 B3 C1 C2 101.3(2) . . . . ? C2 B6 C1 C11 -116.7(3) . . . . ? B5 B6 C1 C11 109.0(3) . . . . ? B11 B6 C1 C11 -156.8(2) . . . . ? B10 B6 C1 C11 141.8(2) . . . . ? C2 B6 C1 B5 134.2(2) . . . . ? B11 B6 C1 B5 94.2(3) . . . . ? B10 B6 C1 B5 32.8(2) . . . . ? C2 B6 C1 B4 89.4(2) . . . . ? B5 B6 C1 B4 -44.8(2) . . . . ? B11 B6 C1 B4 49.4(3) . . . . ? B10 B6 C1 B4 -12.1(3) . . . . ? C2 B6 C1 B3 24.6(2) . . . . ? B5 B6 C1 B3 -109.7(2) . . . . ? B11 B6 C1 B3 -15.4(3) . . . . ? B10 B6 C1 B3 -76.9(2) . . . . ? B5 B6 C1 C2 -134.2(2) . . . . ? B11 B6 C1 C2 -40.0(2) . . . . ? B10 B6 C1 C2 -101.5(2) . . . . ? B5 C1 C11 C111 50.5(3) . . . . ? B4 C1 C11 C111 127.2(3) . . . . ? B3 C1 C11 C111 -154.3(3) . . . . ? B6 C1 C11 C111 -23.8(3) . . . . ? C2 C1 C11 C111 -87.4(3) . . . . ? B5 C1 C11 C12 172.1(3) . . . . ? B4 C1 C11 C12 -111.2(3) . . . . ? B3 C1 C11 C12 -32.8(4) . . . . ? B6 C1 C11 C12 97.7(3) . . . . ? C2 C1 C11 C12 34.2(4) . . . . ? B5 C1 C11 C16 -66.3(3) . . . . ? B4 C1 C11 C16 10.4(3) . . . . ? B3 C1 C11 C16 88.9(3) . . . . ? B6 C1 C11 C16 -140.6(2) . . . . ? C2 C1 C11 C16 155.8(2) . . . . ? C111 C11 C12 C13 -160.3(2) . . . . ? C16 C11 C12 C13 -45.0(3) . . . . ? C1 C11 C12 C13 77.9(3) . . . . ? C11 C12 C13 C14 56.3(4) . . . . ? C12 C13 C14 C15 -59.6(3) . . . . ? C13 C14 C15 C16 57.8(3) . . . . ? C14 C15 C16 C11 -52.1(4) . . . . ? C111 C11 C16 C15 158.7(3) . . . . ? C12 C11 C16 C15 42.8(4) . . . . ? C1 C11 C16 C15 -83.7(3) . . . . ? C12 C11 C111 C115 -31.0(4) . . . . ? C16 C11 C111 C115 -146.4(3) . . . . ? C1 C11 C111 C115 95.2(4) . . . . ? C12 C11 C111 C112 151.8(3) . . . . ? C16 C11 C111 C112 36.4(4) . . . . ? C1 C11 C111 C112 -82.1(3) . . . . ? C12 C11 C111 Fe1 62.2(3) . . . . ? C16 C11 C111 Fe1 -53.2(3) . . . . ? C1 C11 C111 Fe1 -171.7(2) . . . . ? C119 Fe1 C111 C115 34.7(6) . . . . ? C118 Fe1 C111 C115 -158.1(4) . . . . ? C114 Fe1 C111 C115 -37.9(2) . . . . ? C113 Fe1 C111 C115 -81.8(2) . . . . ? C117 Fe1 C111 C115 161.7(2) . . . . ? C112 Fe1 C111 C115 -119.7(3) . . . . ? C120 Fe1 C111 C115 75.6(3) . . . . ? C116 Fe1 C111 C115 118.5(2) . . . . ? C119 Fe1 C111 C112 154.4(5) . . . . ? C118 Fe1 C111 C112 -38.4(5) . . . . ? C114 Fe1 C111 C112 81.8(2) . . . . ? C115 Fe1 C111 C112 119.7(3) . . . . ? C113 Fe1 C111 C112 37.93(19) . . . . ? C117 Fe1 C111 C112 -78.6(2) . . . . ? C120 Fe1 C111 C112 -164.7(2) . . . . ? C116 Fe1 C111 C112 -121.8(2) . . . . ? C119 Fe1 C111 C11 -88.2(6) . . . . ? C118 Fe1 C111 C11 79.0(5) . . . . ? C114 Fe1 C111 C11 -160.8(3) . . . . ? C115 Fe1 C111 C11 -122.9(4) . . . . ? C113 Fe1 C111 C11 155.4(3) . . . . ? C117 Fe1 C111 C11 38.8(3) . . . . ? C112 Fe1 C111 C11 117.4(3) . . . . ? C120 Fe1 C111 C11 -47.3(4) . . . . ? C116 Fe1 C111 C11 -4.3(3) . . . . ? C115 C111 C112 C113 -2.3(3) . . . . ? C11 C111 C112 C113 175.4(3) . . . . ? Fe1 C111 C112 C113 -59.8(2) . . . . ? C115 C111 C112 Fe1 57.4(2) . . . . ? C11 C111 C112 Fe1 -124.8(3) . . . . ? C119 Fe1 C112 C113 -39.4(5) . . . . ? C118 Fe1 C112 C113 -76.2(2) . . . . ? C114 Fe1 C112 C113 37.65(19) . . . . ? C115 Fe1 C112 C113 81.8(2) . . . . ? C117 Fe1 C112 C113 -119.0(2) . . . . ? C120 Fe1 C112 C113 164.3(5) . . . . ? C116 Fe1 C112 C113 -160.5(2) . . . . ? C111 Fe1 C112 C113 119.0(3) . . . . ? C119 Fe1 C112 C111 -158.4(4) . . . . ? C118 Fe1 C112 C111 164.8(2) . . . . ? C114 Fe1 C112 C111 -81.4(2) . . . . ? C115 Fe1 C112 C111 -37.26(19) . . . . ? C113 Fe1 C112 C111 -119.0(3) . . . . ? C117 Fe1 C112 C111 121.9(2) . . . . ? C120 Fe1 C112 C111 45.3(6) . . . . ? C116 Fe1 C112 C111 80.4(2) . . . . ? C111 C112 C113 C114 1.6(4) . . . . ? Fe1 C112 C113 C114 -59.2(2) . . . . ? C111 C112 C113 Fe1 60.8(2) . . . . ? C119 Fe1 C113 C114 -77.8(2) . . . . ? C118 Fe1 C113 C114 -119.7(2) . . . . ? C115 Fe1 C113 C114 37.97(19) . . . . ? C117 Fe1 C113 C114 -159.6(2) . . . . ? C112 Fe1 C113 C114 119.2(3) . . . . ? C120 Fe1 C113 C114 -49.4(4) . . . . ? C116 Fe1 C113 C114 175.1(4) . . . . ? C111 Fe1 C113 C114 81.5(2) . . . . ? C119 Fe1 C113 C112 162.9(2) . . . . ? C118 Fe1 C113 C112 121.1(2) . . . . ? C114 Fe1 C113 C112 -119.2(3) . . . . ? C115 Fe1 C113 C112 -81.26(19) . . . . ? C117 Fe1 C113 C112 81.2(2) . . . . ? C120 Fe1 C113 C112 -168.6(3) . . . . ? C116 Fe1 C113 C112 55.8(5) . . . . ? C111 Fe1 C113 C112 -37.72(18) . . . . ? C112 C113 C114 C115 -0.1(4) . . . . ? Fe1 C113 C114 C115 -59.4(2) . . . . ? C112 C113 C114 Fe1 59.3(2) . . . . ? C119 Fe1 C114 C113 118.2(2) . . . . ? C118 Fe1 C114 C113 77.2(3) . . . . ? C115 Fe1 C114 C113 -119.0(3) . . . . ? C117 Fe1 C114 C113 51.3(5) . . . . ? C112 Fe1 C114 C113 -37.81(18) . . . . ? C120 Fe1 C114 C113 158.6(2) . . . . ? C116 Fe1 C114 C113 -175.7(4) . . . . ? C111 Fe1 C114 C113 -81.6(2) . . . . ? C119 Fe1 C114 C115 -122.8(2) . . . . ? C118 Fe1 C114 C115 -163.8(2) . . . . ? C113 Fe1 C114 C115 119.0(3) . . . . ? C117 Fe1 C114 C115 170.3(4) . . . . ? C112 Fe1 C114 C115 81.2(2) . . . . ? C120 Fe1 C114 C115 -82.4(3) . . . . ? C116 Fe1 C114 C115 -56.7(5) . . . . ? C111 Fe1 C114 C115 37.40(19) . . . . ? C113 C114 C115 C111 -1.3(4) . . . . ? Fe1 C114 C115 C111 -60.9(2) . . . . ? C113 C114 C115 Fe1 59.6(2) . . . . ? C112 C111 C115 C114 2.3(3) . . . . ? C11 C111 C115 C114 -175.4(3) . . . . ? Fe1 C111 C115 C114 59.7(2) . . . . ? C112 C111 C115 Fe1 -57.4(2) . . . . ? C11 C111 C115 Fe1 124.9(3) . . . . ? C119 Fe1 C115 C114 74.1(3) . . . . ? C118 Fe1 C115 C114 39.8(5) . . . . ? C113 Fe1 C115 C114 -37.8(2) . . . . ? C117 Fe1 C115 C114 -169.2(4) . . . . ? C112 Fe1 C115 C114 -81.8(2) . . . . ? C120 Fe1 C115 C114 116.5(3) . . . . ? C116 Fe1 C115 C114 157.7(2) . . . . ? C111 Fe1 C115 C114 -119.3(3) . . . . ? C119 Fe1 C115 C111 -166.6(2) . . . . ? C118 Fe1 C115 C111 159.1(4) . . . . ? C114 Fe1 C115 C111 119.3(3) . . . . ? C113 Fe1 C115 C111 81.5(2) . . . . ? C117 Fe1 C115 C111 -49.8(5) . . . . ? C112 Fe1 C115 C111 37.48(18) . . . . ? C120 Fe1 C115 C111 -124.2(2) . . . . ? C116 Fe1 C115 C111 -83.0(2) . . . . ? C119 Fe1 C116 C120 37.6(3) . . . . ? C118 Fe1 C116 C120 82.0(3) . . . . ? C114 Fe1 C116 C120 -35.4(5) . . . . ? C115 Fe1 C116 C120 -77.0(3) . . . . ? C113 Fe1 C116 C120 153.3(4) . . . . ? C117 Fe1 C116 C120 119.5(4) . . . . ? C112 Fe1 C116 C120 -164.3(2) . . . . ? C111 Fe1 C116 C120 -120.7(2) . . . . ? C119 Fe1 C116 C117 -81.9(3) . . . . ? C118 Fe1 C116 C117 -37.5(3) . . . . ? C114 Fe1 C116 C117 -154.9(3) . . . . ? C115 Fe1 C116 C117 163.5(2) . . . . ? C113 Fe1 C116 C117 33.7(6) . . . . ? C112 Fe1 C116 C117 76.2(3) . . . . ? C120 Fe1 C116 C117 -119.5(4) . . . . ? C111 Fe1 C116 C117 119.8(2) . . . . ? C120 C116 C117 C118 0.7(4) . . . . ? Fe1 C116 C117 C118 59.5(3) . . . . ? C120 C116 C117 Fe1 -58.8(3) . . . . ? C119 Fe1 C117 C118 -38.3(3) . . . . ? C114 Fe1 C117 C118 35.6(5) . . . . ? C115 Fe1 C117 C118 -163.7(4) . . . . ? C113 Fe1 C117 C118 73.1(3) . . . . ? C112 Fe1 C117 C118 116.4(2) . . . . ? C120 Fe1 C117 C118 -82.1(3) . . . . ? C116 Fe1 C117 C118 -119.3(4) . . . . ? C111 Fe1 C117 C118 159.0(2) . . . . ? C119 Fe1 C117 C116 81.1(3) . . . . ? C118 Fe1 C117 C116 119.3(4) . . . . ? C114 Fe1 C117 C116 154.9(4) . . . . ? C115 Fe1 C117 C116 -44.4(5) . . . . ? C113 Fe1 C117 C116 -167.6(2) . . . . ? C112 Fe1 C117 C116 -124.3(2) . . . . ? C120 Fe1 C117 C116 37.2(3) . . . . ? C111 Fe1 C117 C116 -81.7(3) . . . . ? C116 C117 C118 C119 -0.8(4) . . . . ? Fe1 C117 C118 C119 59.4(3) . . . . ? C116 C117 C118 Fe1 -60.3(2) . . . . ? C119 Fe1 C118 C117 118.7(4) . . . . ? C114 Fe1 C118 C117 -165.4(2) . . . . ? C115 Fe1 C118 C117 165.5(3) . . . . ? C113 Fe1 C118 C117 -124.2(2) . . . . ? C112 Fe1 C118 C117 -83.0(3) . . . . ? C120 Fe1 C118 C117 80.6(3) . . . . ? C116 Fe1 C118 C117 37.3(2) . . . . ? C111 Fe1 C118 C117 -54.6(5) . . . . ? C114 Fe1 C118 C119 76.0(3) . . . . ? C115 Fe1 C118 C119 46.8(5) . . . . ? C113 Fe1 C118 C119 117.2(3) . . . . ? C117 Fe1 C118 C119 -118.7(4) . . . . ? C112 Fe1 C118 C119 158.3(3) . . . . ? C120 Fe1 C118 C119 -38.1(3) . . . . ? C116 Fe1 C118 C119 -81.3(3) . . . . ? C111 Fe1 C118 C119 -173.3(4) . . . . ? C117 C118 C119 C120 0.6(4) . . . . ? Fe1 C118 C119 C120 60.6(3) . . . . ? C117 C118 C119 Fe1 -60.0(3) . . . . ? C118 Fe1 C119 C120 -118.2(4) . . . . ? C114 Fe1 C119 C120 121.2(3) . . . . ? C115 Fe1 C119 C120 80.7(3) . . . . ? C113 Fe1 C119 C120 162.4(3) . . . . ? C117 Fe1 C119 C120 -80.5(3) . . . . ? C112 Fe1 C119 C120 -169.3(3) . . . . ? C116 Fe1 C119 C120 -37.1(3) . . . . ? C111 Fe1 C119 C120 54.9(6) . . . . ? C114 Fe1 C119 C118 -120.6(3) . . . . ? C115 Fe1 C119 C118 -161.2(2) . . . . ? C113 Fe1 C119 C118 -79.5(3) . . . . ? C117 Fe1 C119 C118 37.7(2) . . . . ? C112 Fe1 C119 C118 -51.1(5) . . . . ? C120 Fe1 C119 C118 118.2(4) . . . . ? C116 Fe1 C119 C118 81.0(3) . . . . ? C111 Fe1 C119 C118 173.0(4) . . . . ? C117 C116 C120 C119 -0.3(4) . . . . ? Fe1 C116 C120 C119 -59.0(3) . . . . ? C117 C116 C120 Fe1 58.7(2) . . . . ? C118 C119 C120 C116 -0.2(4) . . . . ? Fe1 C119 C120 C116 60.0(3) . . . . ? C118 C119 C120 Fe1 -60.2(3) . . . . ? C119 Fe1 C120 C116 -119.5(4) . . . . ? C118 Fe1 C120 C116 -81.0(3) . . . . ? C114 Fe1 C120 C116 165.4(2) . . . . ? C115 Fe1 C120 C116 122.2(2) . . . . ? C113 Fe1 C120 C116 -159.4(3) . . . . ? C117 Fe1 C120 C116 -37.3(2) . . . . ? C112 Fe1 C120 C116 46.1(6) . . . . ? C111 Fe1 C120 C116 80.8(3) . . . . ? C118 Fe1 C120 C119 38.5(3) . . . . ? C114 Fe1 C120 C119 -75.2(3) . . . . ? C115 Fe1 C120 C119 -118.3(3) . . . . ? C113 Fe1 C120 C119 -39.9(5) . . . . ? C117 Fe1 C120 C119 82.2(3) . . . . ? C112 Fe1 C120 C119 165.5(4) . . . . ? C116 Fe1 C120 C119 119.5(4) . . . . ? C111 Fe1 C120 C119 -159.7(2) . . . . ? B8 B7 C2 C21 -149.0(3) . . . . ? B11 B7 C2 C21 113.6(3) . . . . ? B3 B7 C2 C21 -113.0(3) . . . . ? B12 B7 C2 C21 146.8(2) . . . . ? B8 B7 C2 B11 97.5(3) . . . . ? B3 B7 C2 B11 133.4(2) . . . . ? B12 B7 C2 B11 33.2(2) . . . . ? B8 B7 C2 B6 52.6(3) . . . . ? B11 B7 C2 B6 -44.8(2) . . . . ? B3 B7 C2 B6 88.6(2) . . . . ? B12 B7 C2 B6 -11.6(3) . . . . ? B8 B7 C2 B3 -36.0(2) . . . . ? B11 B7 C2 B3 -133.4(2) . . . . ? B12 B7 C2 B3 -100.2(3) . . . . ? B8 B7 C2 C1 -1.6(3) . . . . ? B11 B7 C2 C1 -99.0(2) . . . . ? B3 B7 C2 C1 34.38(18) . . . . ? B12 B7 C2 C1 -65.8(3) . . . . ? B10 B11 C2 C21 149.1(3) . . . . ? B7 B11 C2 C21 -112.8(3) . . . . ? B12 B11 C2 C21 -146.3(2) . . . . ? B6 B11 C2 C21 113.5(3) . . . . ? B10 B11 C2 B7 -98.1(3) . . . . ? B12 B11 C2 B7 -33.5(2) . . . . ? B6 B11 C2 B7 -133.7(2) . . . . ? B10 B11 C2 B6 35.7(2) . . . . ? B7 B11 C2 B6 133.7(2) . . . . ? B12 B11 C2 B6 100.2(3) . . . . ? B10 B11 C2 B3 -53.4(3) . . . . ? B7 B11 C2 B3 44.7(2) . . . . ? B12 B11 C2 B3 11.1(3) . . . . ? B6 B11 C2 B3 -89.1(2) . . . . ? B10 B11 C2 C1 0.6(3) . . . . ? B7 B11 C2 C1 98.6(2) . . . . ? B12 B11 C2 C1 65.1(2) . . . . ? B6 B11 C2 C1 -35.11(19) . . . . ? C1 B6 C2 C21 112.5(3) . . . . ? B5 B6 C2 C21 153.4(3) . . . . ? B11 B6 C2 C21 -112.5(3) . . . . ? B10 B6 C2 C21 -145.5(3) . . . . ? C1 B6 C2 B7 -89.3(2) . . . . ? B5 B6 C2 B7 -48.5(3) . . . . ? B11 B6 C2 B7 45.6(2) . . . . ? B10 B6 C2 B7 12.6(3) . . . . ? C1 B6 C2 B11 -134.9(2) . . . . ? B5 B6 C2 B11 -94.1(3) . . . . ? B10 B6 C2 B11 -33.0(2) . . . . ? C1 B6 C2 B3 -24.4(2) . . . . ? B5 B6 C2 B3 16.4(3) . . . . ? B11 B6 C2 B3 110.5(2) . . . . ? B10 B6 C2 B3 77.6(2) . . . . ? B5 B6 C2 C1 40.8(2) . . . . ? B11 B6 C2 C1 134.9(2) . . . . ? B10 B6 C2 C1 102.0(2) . . . . ? C1 B3 C2 C21 -112.6(3) . . . . ? B7 B3 C2 C21 111.7(3) . . . . ? B4 B3 C2 C21 -153.8(3) . . . . ? B8 B3 C2 C21 144.9(2) . . . . ? C1 B3 C2 B7 135.7(2) . . . . ? B4 B3 C2 B7 94.5(3) . . . . ? B8 B3 C2 B7 33.1(2) . . . . ? C1 B3 C2 B11 90.0(2) . . . . ? B7 B3 C2 B11 -45.6(2) . . . . ? B4 B3 C2 B11 48.8(3) . . . . ? B8 B3 C2 B11 -12.5(3) . . . . ? C1 B3 C2 B6 24.5(2) . . . . ? B7 B3 C2 B6 -111.2(2) . . . . ? B4 B3 C2 B6 -16.7(3) . . . . ? B8 B3 C2 B6 -78.0(2) . . . . ? B7 B3 C2 C1 -135.7(2) . . . . ? B4 B3 C2 C1 -41.2(2) . . . . ? B8 B3 C2 C1 -102.5(2) . . . . ? C11 C1 C2 C21 -4.0(4) . . . . ? B5 C1 C2 C21 -146.9(3) . . . . ? B4 C1 C2 C21 146.5(3) . . . . ? B3 C1 C2 C21 105.3(3) . . . . ? B6 C1 C2 C21 -105.9(3) . . . . ? C11 C1 C2 B7 -149.3(3) . . . . ? B5 C1 C2 B7 67.7(3) . . . . ? B4 C1 C2 B7 1.1(3) . . . . ? B3 C1 C2 B7 -40.0(2) . . . . ? B6 C1 C2 B7 108.7(3) . . . . ? C11 C1 C2 B11 142.9(3) . . . . ? B5 C1 C2 B11 0.0(3) . . . . ? B4 C1 C2 B11 -66.7(3) . . . . ? B3 C1 C2 B11 -107.8(3) . . . . ? B6 C1 C2 B11 40.9(2) . . . . ? C11 C1 C2 B6 102.0(3) . . . . ? B5 C1 C2 B6 -41.0(2) . . . . ? B4 C1 C2 B6 -107.6(2) . . . . ? B3 C1 C2 B6 -148.8(3) . . . . ? C11 C1 C2 B3 -109.3(3) . . . . ? B5 C1 C2 B3 107.8(3) . . . . ? B4 C1 C2 B3 41.1(2) . . . . ? B6 C1 C2 B3 148.8(3) . . . . ? B7 C2 C21 C22 -167.0(3) . . . . ? B11 C2 C21 C22 -88.1(3) . . . . ? B6 C2 C21 C22 -10.7(3) . . . . ? B3 C2 C21 C22 116.6(3) . . . . ? C1 C2 C21 C22 53.2(3) . . . . ? B7 C2 C21 C211 -48.1(3) . . . . ? B11 C2 C21 C211 30.8(3) . . . . ? B6 C2 C21 C211 108.2(3) . . . . ? B3 C2 C21 C211 -124.5(3) . . . . ? C1 C2 C21 C211 172.2(2) . . . . ? B7 C2 C21 C26 71.9(3) . . . . ? B11 C2 C21 C26 150.8(3) . . . . ? B6 C2 C21 C26 -131.7(3) . . . . ? B3 C2 C21 C26 -4.5(3) . . . . ? C1 C2 C21 C26 -67.8(3) . . . . ? C211 C21 C22 C23 73.0(3) . . . . ? C26 C21 C22 C23 -49.4(3) . . . . ? C2 C21 C22 C23 -170.1(2) . . . . ? C21 C22 C23 C24 52.1(3) . . . . ? C22 C23 C24 C25 -53.2(3) . . . . ? C23 C24 C25 C26 54.0(3) . . . . ? C24 C25 C26 C21 -53.6(3) . . . . ? C22 C21 C26 C25 50.3(3) . . . . ? C211 C21 C26 C25 -71.7(3) . . . . ? C2 C21 C26 C25 170.7(2) . . . . ? C22 C21 C211 C215 -160.1(3) . . . . ? C26 C21 C211 C215 -37.9(4) . . . . ? C2 C21 C211 C215 81.5(3) . . . . ? C22 C21 C211 C212 33.7(4) . . . . ? C26 C21 C211 C212 155.8(3) . . . . ? C2 C21 C211 C212 -84.8(3) . . . . ? C22 C21 C211 Fe2 -62.5(4) . . . . ? C26 C21 C211 Fe2 59.6(4) . . . . ? C2 C21 C211 Fe2 179.0(2) . . . . ? C213 Fe2 C211 C215 -82.0(2) . . . . ? C214 Fe2 C211 C215 -37.50(18) . . . . ? C218 Fe2 C211 C215 -139.4(4) . . . . ? C219 Fe2 C211 C215 22.0(4) . . . . ? C220 Fe2 C211 C215 74.2(2) . . . . ? C212 Fe2 C211 C215 -119.8(3) . . . . ? C217 Fe2 C211 C215 167.08(18) . . . . ? C216 Fe2 C211 C215 120.98(19) . . . . ? C213 Fe2 C211 C212 37.75(19) . . . . ? C214 Fe2 C211 C212 82.29(19) . . . . ? C218 Fe2 C211 C212 -19.6(5) . . . . ? C219 Fe2 C211 C212 141.8(3) . . . . ? C220 Fe2 C211 C212 -166.06(19) . . . . ? C215 Fe2 C211 C212 119.8(3) . . . . ? C217 Fe2 C211 C212 -73.1(2) . . . . ? C216 Fe2 C211 C212 -119.23(19) . . . . ? C213 Fe2 C211 C21 157.1(3) . . . . ? C214 Fe2 C211 C21 -158.4(3) . . . . ? C218 Fe2 C211 C21 99.8(4) . . . . ? C219 Fe2 C211 C21 -98.8(4) . . . . ? C220 Fe2 C211 C21 -46.7(4) . . . . ? C212 Fe2 C211 C21 119.4(4) . . . . ? C215 Fe2 C211 C21 -120.9(4) . . . . ? C217 Fe2 C211 C21 46.2(4) . . . . ? C216 Fe2 C211 C21 0.1(4) . . . . ? C215 C211 C212 C213 -2.2(3) . . . . ? C21 C211 C212 C213 166.4(3) . . . . ? Fe2 C211 C212 C213 -58.7(2) . . . . ? C215 C211 C212 Fe2 56.6(2) . . . . ? C21 C211 C212 Fe2 -134.8(3) . . . . ? C214 Fe2 C212 C213 38.69(19) . . . . ? C218 Fe2 C212 C213 -68.1(2) . . . . ? C219 Fe2 C212 C213 -30.5(4) . . . . ? C220 Fe2 C212 C213 167.1(5) . . . . ? C215 Fe2 C212 C213 82.6(2) . . . . ? C217 Fe2 C212 C213 -111.7(2) . . . . ? C216 Fe2 C212 C213 -153.0(2) . . . . ? C211 Fe2 C212 C213 119.6(3) . . . . ? C213 Fe2 C212 C211 -119.6(3) . . . . ? C214 Fe2 C212 C211 -80.86(19) . . . . ? C218 Fe2 C212 C211 172.37(18) . . . . ? C219 Fe2 C212 C211 -150.1(3) . . . . ? C220 Fe2 C212 C211 47.5(6) . . . . ? C215 Fe2 C212 C211 -37.00(18) . . . . ? C217 Fe2 C212 C211 128.77(18) . . . . ? C216 Fe2 C212 C211 87.4(2) . . . . ? C211 C212 C213 C214 1.1(3) . . . . ? Fe2 C212 C213 C214 -60.3(2) . . . . ? C211 C212 C213 Fe2 61.4(2) . . . . ? C218 Fe2 C213 C214 -116.03(19) . . . . ? C219 Fe2 C213 C214 -76.5(2) . . . . ? C220 Fe2 C213 C214 -54.7(4) . . . . ? C212 Fe2 C213 C214 118.0(3) . . . . ? C215 Fe2 C213 C214 37.82(18) . . . . ? C217 Fe2 C213 C214 -154.10(18) . . . . ? C216 Fe2 C213 C214 -169.4(3) . . . . ? C211 Fe2 C213 C214 80.85(19) . . . . ? C214 Fe2 C213 C212 -118.0(3) . . . . ? C218 Fe2 C213 C212 126.00(19) . . . . ? C219 Fe2 C213 C212 165.54(18) . . . . ? C220 Fe2 C213 C212 -172.7(3) . . . . ? C215 Fe2 C213 C212 -80.15(19) . . . . ? C217 Fe2 C213 C212 87.9(2) . . . . ? C216 Fe2 C213 C212 72.6(4) . . . . ? C211 Fe2 C213 C212 -37.11(18) . . . . ? C212 C213 C214 C215 0.5(3) . . . . ? Fe2 C213 C214 C215 -60.7(2) . . . . ? C212 C213 C214 Fe2 61.1(2) . . . . ? C213 Fe2 C214 C215 118.6(2) . . . . ? C218 Fe2 C214 C215 -164.55(17) . . . . ? C219 Fe2 C214 C215 -124.74(18) . . . . ? C220 Fe2 C214 C215 -86.43(19) . . . . ? C212 Fe2 C214 C215 80.26(18) . . . . ? C217 Fe2 C214 C215 173.7(2) . . . . ? C216 Fe2 C214 C215 -72.7(4) . . . . ? C211 Fe2 C214 C215 36.91(16) . . . . ? C218 Fe2 C214 C213 76.8(2) . . . . ? C219 Fe2 C214 C213 116.63(19) . . . . ? C220 Fe2 C214 C213 154.95(18) . . . . ? C212 Fe2 C214 C213 -38.37(18) . . . . ? C215 Fe2 C214 C213 -118.6(2) . . . . ? C217 Fe2 C214 C213 55.1(3) . . . . ? C216 Fe2 C214 C213 168.7(3) . . . . ? C211 Fe2 C214 C213 -81.72(19) . . . . ? C213 C214 C215 C211 -1.9(3) . . . . ? Fe2 C214 C215 C211 -61.4(2) . . . . ? C213 C214 C215 Fe2 59.6(2) . . . . ? C212 C211 C215 C214 2.5(3) . . . . ? C21 C211 C215 C214 -166.0(3) . . . . ? Fe2 C211 C215 C214 58.9(2) . . . . ? C212 C211 C215 Fe2 -56.5(2) . . . . ? C21 C211 C215 Fe2 135.1(3) . . . . ? C213 Fe2 C215 C214 -38.40(18) . . . . ? C218 Fe2 C215 C214 31.6(3) . . . . ? C219 Fe2 C215 C214 69.2(2) . . . . ? C220 Fe2 C215 C214 113.08(19) . . . . ? C212 Fe2 C215 C214 -82.55(19) . . . . ? C217 Fe2 C215 C214 -167.3(5) . . . . ? C216 Fe2 C215 C214 154.38(18) . . . . ? C211 Fe2 C215 C214 -119.8(2) . . . . ? C213 Fe2 C215 C211 81.37(19) . . . . ? C214 Fe2 C215 C211 119.8(2) . . . . ? C218 Fe2 C215 C211 151.4(2) . . . . ? C219 Fe2 C215 C211 -171.03(17) . . . . ? C220 Fe2 C215 C211 -127.15(18) . . . . ? C212 Fe2 C215 C211 37.22(17) . . . . ? C217 Fe2 C215 C211 -47.6(6) . . . . ? C216 Fe2 C215 C211 -85.9(2) . . . . ? C213 Fe2 C216 C217 21.0(4) . . . . ? C214 Fe2 C216 C217 -138.5(3) . . . . ? C218 Fe2 C216 C217 -37.74(18) . . . . ? C219 Fe2 C216 C217 -81.53(19) . . . . ? C220 Fe2 C216 C217 -120.0(3) . . . . ? C212 Fe2 C216 C217 74.6(2) . . . . ? C215 Fe2 C216 C217 167.10(17) . . . . ? C211 Fe2 C216 C217 121.02(18) . . . . ? C213 Fe2 C216 C220 141.0(3) . . . . ? C214 Fe2 C216 C220 -18.5(4) . . . . ? C218 Fe2 C216 C220 82.3(2) . . . . ? C219 Fe2 C216 C220 38.50(19) . . . . ? C212 Fe2 C216 C220 -165.42(18) . . . . ? C215 Fe2 C216 C220 -72.9(2) . . . . ? C217 Fe2 C216 C220 120.0(3) . . . . ? C211 Fe2 C216 C220 -118.95(19) . . . . ? C220 C216 C217 C218 0.4(4) . . . . ? Fe2 C216 C217 C218 59.0(2) . . . . ? C220 C216 C217 Fe2 -58.6(2) . . . . ? C213 Fe2 C217 C216 -171.27(17) . . . . ? C214 Fe2 C217 C216 150.4(2) . . . . ? C218 Fe2 C217 C216 119.1(2) . . . . ? C219 Fe2 C217 C216 81.32(19) . . . . ? C220 Fe2 C217 C216 37.26(18) . . . . ? C212 Fe2 C217 C216 -127.02(18) . . . . ? C215 Fe2 C217 C216 -47.5(6) . . . . ? C211 Fe2 C217 C216 -85.8(2) . . . . ? C213 Fe2 C217 C218 69.6(2) . . . . ? C214 Fe2 C217 C218 31.3(3) . . . . ? C219 Fe2 C217 C218 -37.79(18) . . . . ? C220 Fe2 C217 C218 -81.86(19) . . . . ? C212 Fe2 C217 C218 113.86(18) . . . . ? C215 Fe2 C217 C218 -166.6(5) . . . . ? C216 Fe2 C217 C218 -119.1(2) . . . . ? C211 Fe2 C217 C218 155.05(17) . . . . ? C216 C217 C218 C219 0.3(4) . . . . ? Fe2 C217 C218 C219 60.0(2) . . . . ? C216 C217 C218 Fe2 -59.8(2) . . . . ? C213 Fe2 C218 C219 117.2(2) . . . . ? C214 Fe2 C218 C219 76.6(2) . . . . ? C220 Fe2 C218 C219 -37.73(19) . . . . ? C212 Fe2 C218 C219 155.24(19) . . . . ? C215 Fe2 C218 C219 54.5(3) . . . . ? C217 Fe2 C218 C219 -118.8(3) . . . . ? C216 Fe2 C218 C219 -81.5(2) . . . . ? C211 Fe2 C218 C219 169.8(3) . . . . ? C213 Fe2 C218 C217 -123.98(18) . . . . ? C214 Fe2 C218 C217 -164.62(17) . . . . ? C219 Fe2 C218 C217 118.8(3) . . . . ? C220 Fe2 C218 C217 81.08(19) . . . . ? C212 Fe2 C218 C217 -86.0(2) . . . . ? C215 Fe2 C218 C217 173.3(2) . . . . ? C216 Fe2 C218 C217 37.33(17) . . . . ? C211 Fe2 C218 C217 -71.4(4) . . . . ? C217 C218 C219 C220 -0.8(4) . . . . ? Fe2 C218 C219 C220 59.7(2) . . . . ? C217 C218 C219 Fe2 -60.5(2) . . . . ? C213 Fe2 C219 C218 -75.5(2) . . . . ? C214 Fe2 C219 C218 -116.1(2) . . . . ? C220 Fe2 C219 C218 119.3(3) . . . . ? C212 Fe2 C219 C218 -53.9(4) . . . . ? C215 Fe2 C219 C218 -154.22(19) . . . . ? C217 Fe2 C219 C218 37.79(19) . . . . ? C216 Fe2 C219 C218 81.1(2) . . . . ? C211 Fe2 C219 C218 -170.4(3) . . . . ? C213 Fe2 C219 C220 165.2(2) . . . . ? C214 Fe2 C219 C220 124.6(2) . . . . ? C218 Fe2 C219 C220 -119.3(3) . . . . ? C212 Fe2 C219 C220 -173.2(3) . . . . ? C215 Fe2 C219 C220 86.5(2) . . . . ? C217 Fe2 C219 C220 -81.5(2) . . . . ? C216 Fe2 C219 C220 -38.2(2) . . . . ? C211 Fe2 C219 C220 70.3(4) . . . . ? C218 C219 C220 C216 1.1(3) . . . . ? Fe2 C219 C220 C216 60.6(2) . . . . ? C218 C219 C220 Fe2 -59.5(2) . . . . ? C217 C216 C220 C219 -0.9(4) . . . . ? Fe2 C216 C220 C219 -59.9(2) . . . . ? C217 C216 C220 Fe2 59.0(2) . . . . ? C213 Fe2 C220 C219 -30.9(4) . . . . ? C214 Fe2 C220 C219 -69.4(2) . . . . ? C218 Fe2 C220 C219 37.4(2) . . . . ? C212 Fe2 C220 C219 168.1(5) . . . . ? C215 Fe2 C220 C219 -113.1(2) . . . . ? C217 Fe2 C220 C219 81.1(2) . . . . ? C216 Fe2 C220 C219 117.9(3) . . . . ? C211 Fe2 C220 C219 -154.22(19) . . . . ? C213 Fe2 C220 C216 -148.8(3) . . . . ? C214 Fe2 C220 C216 172.72(18) . . . . ? C218 Fe2 C220 C216 -80.5(2) . . . . ? C219 Fe2 C220 C216 -117.9(3) . . . . ? C212 Fe2 C220 C216 50.2(6) . . . . ? C215 Fe2 C220 C216 128.98(19) . . . . ? C217 Fe2 C220 C216 -36.82(18) . . . . ? C211 Fe2 C220 C216 87.9(2) . . . . ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.946 _refine_diff_density_min -0.800 _refine_diff_density_rms 0.108