# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2001 # CCDC Number: 186/2330 data_global # 1. SUBMISSION DETAILS _publ_contact_autor ; Konstantin V. Domasevitch Inorganic Chemistry Department Kiev Shevchenko University Volodimirska Str. 64 252033 Kiev Ukraine ; _publ_contact_author_phone ? _publ_contact_author_fax ? _publ_contact_author_email 'dk@anorgchemie.univ.kiev.ua' _publ_requested_journal 'J. Chem. Soc., Dalton Transactions' _publ_requested_coeditor_name ? _publ_contact_letter ; ? ; #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; Coordination Polymers of Co(II) and Tetramethyl-4,4'-Bipyrazolyl: Novel Metal-Organic Three-Dimensional Porous Network with Four-Coordinated Planar Vertices ; loop_ _publ_author_name _publ_author_address 'Boldog, Ishtvan' ; Inorganic Chemistry Department Kiev Shevchenko University Volodimirska Str. 64 252033 Kiev Ukraine ; 'Rusanov, Eduard B.' ; Inorganic Chemistry Department Kiev Shevchenko University Volodimirska Str. 64 252033 Kiev Ukraine ; 'Chernega, Alexander N.' ; Inorganic Chemistry Department Kiev Shevchenko University Volodimirska Str. 64 252033 Kiev Ukraine ; 'Sieler, Joachim' ; Institut f\"r Anorganische Chemie Universitaet Leipzig Linnestrasse 3 D-04103 Leipzig Bundesrepublik Deutschland ; 'Domasevitch, Konstantin V.' ; Inorganic Chemistry Department Kiev Shevchenko University Volodimirska Str. 64 252033 Kiev Ukraine ; #============================================================================== # 4. TEXT _publ_section_abstract ; The interest in geometrical design principles of metal-organic polymeric networks has focused this work on engineering of a new porous architectures using strategy of supramolecular synthesis. Bitopic exodentate ligand, 3,3,5,5'-tetramethyl-4,4'-bipyrazolyl (4,4'-bpz) designed as an angular bridging unit capable of formation of a set of coordination and hydrogen bonds, forms coordination polymers [Co(4,4'-bpz)2{C6H5COO}2]*2C6H5Br 1, and [Co(4,4'-bpz){C6H5COO}{CH3COO}]*2C6H5Br 2. Complex 1 exhibits 3D porous structure containing large rectangular channels. The topology of the array has no precedents in crystal engineering of linear spacer ligands of 4,4'-bipyridine type and may be a prototype for engineering of a novel family of functional solids with micro- and mesoporous structure. The complex 2 exists as a hybrid coordination/H-bound porous network which incorporates two guest bromobenzene molecules per metal atom. ; _publ_section_comment ; ; _publ_section_experimental ; ; _publ_section_references ; ; _publ_section_figure_captions ; ; _publ_section_acknowledgements ; The work was in part supported by grant from Deutsche Forschungsgemeinschaft (JS and KVD) and visiting stipendium from Saechsische Staatsministerium fuer Wissenschaft und Kunst (KVD), which are gratefully acknowledged. ; #============================================================================== data_c686 _audit_creation_method SHELXL _chemical_name_systematic ; Cobalt(II) Benzoate bis(3,3',5,5'-Tetramethyl-4,4'-bipyrazolyl), bis(Bromobenzene) clathrate ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C46 H48 Br2 Co N8 O4' _chemical_formula_weight 995.67 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M I4(1)/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 22.3175(7) _cell_length_b 22.3175(7) _cell_length_c 21.0429(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 10480.9(7) _cell_formula_units_Z 8 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour light-pink _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.262 _exptl_crystal_density_method ? _exptl_crystal_F_000 4072 _exptl_absorpt_coefficient_mu 1.897 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(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 'SMART CCD, Fa. Siemens' _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27250 _diffrn_reflns_av_R_equivalents 0.0441 _diffrn_reflns_av_sigmaI/netI 0.0376 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.33 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4632 _reflns_number_observed 2822 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction 'SAINT' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 821 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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. The guest bromobenzene molecules are disordered ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3811 _refine_ls_number_parameters 306 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1215 _refine_ls_R_factor_obs 0.0689 _refine_ls_wR_factor_all 0.2973 _refine_ls_wR_factor_obs 0.1848 _refine_ls_goodness_of_fit_all 1.159 _refine_ls_goodness_of_fit_obs 1.274 _refine_ls_restrained_S_all 1.772 _refine_ls_restrained_S_obs 1.278 _refine_ls_shift/esd_max 0.004 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Co1 Co 0.0000 0.5000 0.0000 0.0304(3) Uani 1 d S . O1 O 0.06421(12) 0.55780(12) 0.03992(15) 0.0411(7) Uani 1 d . . O2 O 0.0354(2) 0.60896(13) 0.1251(2) 0.0492(8) Uani 1 d . . N1 N -0.02657(14) 0.46622(14) 0.0935(2) 0.0351(7) Uani 1 d . . N2 N -0.0307(2) 0.5047(2) 0.1434(2) 0.0374(8) Uani 1 d . . H1 H -0.0154(23) 0.5388(27) 0.1383(24) 0.043(12) Uiso 1 d . . N3 N -0.06481(15) 0.57342(14) -0.0022(2) 0.0356(8) Uani 1 d . . N4 N -0.0597(2) 0.62129(15) 0.0372(2) 0.0372(8) Uani 1 d . . H2 H -0.0357(27) 0.6164(22) 0.0642(30) 0.045(14) Uiso 1 d . . C1 C -0.0494(2) 0.4144(2) 0.1154(2) 0.0347(9) Uani 1 d . . C2 C -0.0688(2) 0.4207(2) 0.1784(2) 0.0361(9) Uani 1 d . . C3 C -0.0555(2) 0.4795(2) 0.1952(2) 0.0390(9) Uani 1 d . . C4 C -0.0655(2) 0.5129(2) 0.2553(2) 0.0535(12) Uani 1 d . . H4A H -0.0499(2) 0.5527(2) 0.2511(2) 0.080 Uiso 1 d R . H4B H -0.1078(2) 0.5148(2) 0.2633(2) 0.080 Uiso 1 d R . H4C H -0.0460(2) 0.4930(2) 0.2900(2) 0.080 Uiso 1 d R . C5 C -0.0505(2) 0.3582(2) 0.0773(2) 0.0420(10) Uani 1 d . . H5A H -0.0345(2) 0.3655(2) 0.0357(2) 0.080 Uiso 1 d R . H5B H -0.0271(2) 0.3281(2) 0.0982(2) 0.080 Uiso 1 d R . H5C H -0.0912(2) 0.3448(2) 0.0736(2) 0.080 Uiso 1 d R . C6 C -0.0952(2) 0.6673(2) 0.0196(2) 0.0398(9) Uani 1 d . . C7 C -0.1257(2) 0.6486(2) -0.0331(2) 0.0365(9) Uani 1 d . . C8 C -0.1052(2) 0.5901(2) -0.0462(2) 0.0378(9) Uani 1 d . . C9 C -0.1252(2) 0.5506(2) -0.0989(2) 0.0516(12) Uani 1 d . . H9A H -0.1044(2) 0.5131(2) -0.0958(2) 0.080 Uiso 1 d R . H9B H -0.1676(2) 0.5437(2) -0.0961(2) 0.080 Uiso 1 d R . H9C H -0.1160(2) 0.5693(2) -0.1387(2) 0.080 Uiso 1 d R . C10 C -0.0957(3) 0.7251(2) 0.0553(2) 0.0550(12) Uani 1 d . . H10A H -0.0678(3) 0.7232(2) 0.0900(2) 0.080 Uiso 1 d R . H10B H -0.0852(3) 0.7577(2) 0.0278(2) 0.080 Uiso 1 d R . H10C H -0.1354(3) 0.7312(2) 0.0716(2) 0.080 Uiso 1 d R . C11 C 0.0739(2) 0.5935(2) 0.0845(2) 0.0398(10) Uani 1 d . . C12 C 0.1354(2) 0.6210(2) 0.0879(3) 0.0533(13) Uani 1 d . . C13 C 0.1754(3) 0.6152(3) 0.0386(3) 0.070(2) Uani 1 d . . H13A H 0.1657(3) 0.5912(3) 0.0022(3) 0.080 Uiso 1 d R . C14 C 0.2295(3) 0.6446(4) 0.0416(6) 0.105(3) Uani 1 d . . H14A H 0.2569(3) 0.6424(4) 0.0065(6) 0.080 Uiso 1 d R . C15 C 0.2456(4) 0.6766(4) 0.0929(8) 0.112(4) Uani 1 d . . H15A H 0.2846(4) 0.6948(4) 0.0938(8) 0.080 Uiso 1 d R . C16 C 0.2085(5) 0.6807(3) 0.1426(6) 0.105(3) Uani 1 d . . H16A H 0.2211(5) 0.7038(3) 0.1786(6) 0.080 Uiso 1 d R . C17 C 0.1517(3) 0.6543(2) 0.1418(4) 0.077(2) Uani 1 d . . H17A H 0.1243(3) 0.6582(2) 0.1767(4) 0.080 Uiso 1 d R . Br1A Br 0.3405(2) 0.3428(3) -0.1766(2) 0.122(2) Uani 0.20 d P . Br1B Br 0.2008(8) 0.3568(5) -0.2091(3) 0.181(5) Uani 0.20 d P . Br1C Br 0.2596(5) 0.4961(4) -0.0447(5) 0.188(4) Uani 0.20 d PD . Br1D Br 0.1668(3) 0.3240(5) -0.2280(4) 0.126(2) Uani 0.20 d P . Br1E Br 0.3768(7) 0.2903(8) -0.1473(10) 0.189(7) Uani 0.10 d P . Br1F Br 0.5064(11) 0.2014(15) -0.2850(13) 0.218(8) Uani 0.10 d P . C20A C 0.2671(5) 0.3786(7) -0.1708(8) 0.127(8) Uiso 0.40 d PG . C21A C 0.2068(6) 0.3666(7) -0.1811(9) 0.083(5) Uiso 0.40 d PG . C22A C 0.1632(4) 0.4009(7) -0.1508(8) 0.123(8) Uiso 0.40 d PG . C23A C 0.1801(4) 0.4471(6) -0.1103(7) 0.054(3) Uiso 0.40 d PG . C24A C 0.2404(5) 0.4591(6) -0.1000(7) 0.120(7) Uiso 0.40 d PG . C25A C 0.2839(4) 0.4248(7) -0.1303(8) 0.081(4) Uiso 0.40 d PG . C20B C 0.2133(4) 0.3918(4) -0.1576(5) 0.098(6) Uiso 0.40 d PG . C21B C 0.1696(4) 0.4250(5) -0.1263(6) 0.065(4) Uiso 0.40 d PG . C22B C 0.1861(4) 0.4692(5) -0.0832(5) 0.081(4) Uiso 0.40 d PG . C23B C 0.2464(4) 0.4802(5) -0.0713(5) 0.092(7) Uiso 0.40 d PGD . C24B C 0.2901(4) 0.4470(5) -0.1025(6) 0.064(3) Uiso 0.40 d PG . C25B C 0.2735(3) 0.4028(4) -0.1457(4) 0.085(5) Uiso 0.40 d PG . C20C C 0.3777(6) 0.2299(5) -0.2109(7) 0.185(29) Uiso 0.20 d PG . C21C C 0.4383(6) 0.2350(7) -0.2252(9) 0.168(25) Uiso 0.20 d PG . C22C C 0.4624(7) 0.2028(7) -0.2757(10) 0.138(19) Uiso 0.20 d PG . C23C C 0.4259(8) 0.1656(7) -0.3118(9) 0.165(24) Uiso 0.20 d PG . C24C C 0.3653(8) 0.1605(6) -0.2975(9) 0.049(5) Uiso 0.20 d PG . C25C C 0.3412(7) 0.1926(5) -0.2470(8) 0.041(7) Uiso 0.20 d PG . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0334(4) 0.0253(4) 0.0324(5) 0.0030(3) -0.0033(3) -0.0020(3) O1 0.0414(15) 0.0322(14) 0.050(2) 0.0057(13) -0.0115(13) -0.0065(11) O2 0.061(2) 0.039(2) 0.048(2) -0.0041(13) -0.013(2) -0.0066(13) N1 0.040(2) 0.030(2) 0.036(2) 0.0013(14) 0.0016(14) -0.0036(13) N2 0.043(2) 0.030(2) 0.039(2) 0.0013(15) 0.002(2) -0.0058(15) N3 0.041(2) 0.030(2) 0.036(2) -0.0021(14) -0.0095(15) 0.0025(13) N4 0.042(2) 0.034(2) 0.035(2) 0.0003(15) -0.009(2) 0.0034(14) C1 0.032(2) 0.032(2) 0.040(2) 0.005(2) -0.002(2) -0.0035(15) C2 0.031(2) 0.039(2) 0.038(2) 0.006(2) 0.001(2) -0.002(2) C3 0.035(2) 0.043(2) 0.038(2) 0.000(2) 0.000(2) -0.005(2) C4 0.063(3) 0.054(3) 0.044(3) -0.008(2) 0.007(2) 0.000(2) C5 0.053(2) 0.029(2) 0.044(2) 0.004(2) 0.001(2) -0.006(2) C6 0.042(2) 0.034(2) 0.043(2) 0.001(2) -0.003(2) 0.003(2) C7 0.040(2) 0.033(2) 0.037(2) 0.001(2) -0.004(2) 0.003(2) C8 0.043(2) 0.031(2) 0.040(2) 0.003(2) -0.007(2) 0.002(2) C9 0.065(3) 0.039(2) 0.050(3) -0.002(2) -0.025(2) 0.006(2) C10 0.073(3) 0.044(2) 0.048(3) -0.011(2) -0.012(2) 0.017(2) C11 0.046(2) 0.029(2) 0.045(3) 0.008(2) -0.017(2) -0.008(2) C12 0.051(3) 0.034(2) 0.075(4) 0.014(2) -0.028(3) -0.007(2) C13 0.051(3) 0.072(3) 0.088(4) 0.030(3) -0.017(3) -0.012(2) C14 0.051(3) 0.101(5) 0.162(9) 0.052(6) -0.024(4) -0.027(4) C15 0.066(5) 0.078(5) 0.193(11) 0.050(6) -0.055(7) -0.032(4) C16 0.105(6) 0.060(4) 0.149(8) 0.013(4) -0.083(7) -0.029(4) C17 0.089(4) 0.049(3) 0.093(5) 0.002(3) -0.053(4) -0.013(3) Br1A 0.094(3) 0.183(5) 0.089(3) 0.029(3) 0.041(2) 0.057(3) Br1B 0.330(15) 0.152(6) 0.061(4) -0.023(4) -0.007(5) 0.077(8) Br1C 0.189(7) 0.172(6) 0.203(9) 0.067(6) -0.066(7) -0.038(6) Br1D 0.141(5) 0.161(6) 0.076(4) 0.028(5) 0.027(3) 0.026(4) Br1E 0.122(8) 0.199(13) 0.245(18) -0.011(12) 0.105(11) 0.032(8) Br1F 0.187(17) 0.265(24) 0.201(18) 0.007(17) -0.034(14) 0.034(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 O1 2.103(3) 9_565 ? Co1 O1 2.103(3) . ? Co1 N3 2.186(3) . ? Co1 N3 2.186(3) 9_565 ? Co1 N1 2.189(3) 9_565 ? Co1 N1 2.189(3) . ? O1 C11 1.249(5) . ? O2 C11 1.260(6) . ? N1 C1 1.345(5) . ? N1 N2 1.359(5) . ? N2 C3 1.346(6) . ? N2 H1 0.84(6) . ? N3 C8 1.346(5) . ? N3 N4 1.357(5) . ? N4 C6 1.349(6) . ? N4 H2 0.79(7) . ? C1 C2 1.403(6) . ? C1 C5 1.488(6) . ? C2 C3 1.391(6) . ? C2 C7 1.482(6) 8_344 ? C3 C4 1.484(7) . ? C4 H4A 0.96 . ? C4 H4B 0.96 . ? C4 H4C 0.96 . ? C5 H5A 0.96 . ? C5 H5B 0.96 . ? C5 H5C 0.96 . ? C6 C7 1.365(6) . ? C6 C10 1.494(6) . ? C7 C8 1.409(6) . ? C7 C2 1.482(6) 7_454 ? C8 C9 1.485(6) . ? C9 H9A 0.96 . ? C9 H9B 0.96 . ? C9 H9C 0.96 . ? C10 H10A 0.96 . ? C10 H10B 0.96 . ? C10 H10C 0.96 . ? C11 C12 1.505(7) . ? C12 C13 1.374(9) . ? C12 C17 1.405(9) . ? C13 C14 1.374(10) . ? C13 H13A 0.96 . ? C14 C15 1.34(2) . ? C14 H14A 0.96 . ? C15 C16 1.34(2) . ? C15 H15A 0.96 . ? C16 C17 1.398(13) . ? C16 H16A 0.96 . ? C17 H17A 0.96 . ? Br1A Br1E 1.55(2) . ? Br1A C20A 1.827(11) . ? Br1A C25B 2.110(9) . ? Br1B C21A 0.64(2) . ? Br1B Br1D 1.128(15) . ? Br1B C20B 1.365(14) . ? Br1B C24C 1.53(2) 13_554 ? Br1B C25C 1.72(2) 13_554 ? Br1B C20A 1.75(2) . ? Br1B C22A 1.78(2) . ? Br1B C25B 2.34(2) . ? Br1C C23B 0.726(9) . ? Br1C C24A 1.491(13) . ? Br1C C24B 1.774(14) . ? Br1C C22B 1.926(12) . ? Br1D C25C 0.67(2) 13_554 ? Br1D C24C 0.96(2) 13_554 ? Br1D C21A 1.64(2) . ? Br1D C20C 2.021(15) 13_554 ? Br1D C23C 2.245(15) 13_554 ? Br1D C20B 2.36(2) . ? Br1D C22A 2.36(2) . ? Br1E C20C 1.90(2) . ? Br1F C22C 1.00(3) . ? Br1F C23C 2.05(3) . ? Br1F C21C 2.11(3) . ? Br1F Br1F 2.19(7) 6_554 ? Br1F C22C 2.26(4) 6_554 ? Br1F C21C 2.26(4) 6_554 ? C20A C25B 0.769(13) . ? C20A C20B 1.268(14) . ? C20A C21A 1.39 . ? C20A C25A 1.39 . ? C21A C20B 0.763(9) . ? C21A C22A 1.39 . ? C21A C24C 1.78(2) 13_554 ? C21A C25B 1.851(13) . ? C21A C21B 1.927(13) . ? C22A C21B 0.759(12) . ? C22A C20B 1.143(14) . ? C22A C23A 1.39 . ? C22A C24C 1.86(2) 13_554 ? C23A C21B 0.641(11) . ? C23A C22B 0.766(11) . ? C23A C24A 1.39 . ? C23A C20B 1.749(11) . ? C23A C23B 1.847(13) . ? C24A C23B 0.778(10) . ? C24A C24B 1.143(15) . ? C24A C22B 1.282(15) . ? C24A C25A 1.39 . ? C24A C25B 1.745(13) . ? C24A C21B 1.840(12) . ? C24A C20B 2.021(9) . ? C25A C25B 0.633(13) . ? C25A C24B 0.777(13) . ? C25A C20B 1.833(12) . ? C25A C23B 1.941(14) . ? C20B C21B 1.39 . ? C20B C25B 1.39 . ? C21B C22B 1.39 . ? C22B C23B 1.39 . ? C23B C24B 1.39 . ? C24B C25B 1.39 . ? C20C C21C 1.39 . ? C20C C25C 1.39 . ? C20C Br1D 2.02(2) 13_554 ? C21C C22C 1.39 . ? C21C Br1F 2.26(4) 6_554 ? C22C C23C 1.39 . ? C22C Br1F 2.26(4) 6_554 ? C23C C24C 1.39 . ? C23C Br1D 2.25(2) 13_554 ? C24C Br1D 0.961(15) 13_554 ? C24C C25C 1.39 . ? C24C Br1B 1.53(2) 13_554 ? C24C C21A 1.78(5) 13_554 ? C24C C22A 1.86(4) 13_554 ? C25C Br1D 0.667(14) 13_554 ? C25C Br1B 1.72(2) 13_554 ? 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 O1 Co1 O1 180.0 9_565 . ? O1 Co1 N3 90.03(11) 9_565 . ? O1 Co1 N3 89.97(11) . . ? O1 Co1 N3 89.97(11) 9_565 9_565 ? O1 Co1 N3 90.03(11) . 9_565 ? N3 Co1 N3 180.0 . 9_565 ? O1 Co1 N1 92.11(12) 9_565 9_565 ? O1 Co1 N1 87.89(12) . 9_565 ? N3 Co1 N1 84.40(12) . 9_565 ? N3 Co1 N1 95.60(12) 9_565 9_565 ? O1 Co1 N1 87.89(12) 9_565 . ? O1 Co1 N1 92.11(12) . . ? N3 Co1 N1 95.60(12) . . ? N3 Co1 N1 84.40(12) 9_565 . ? N1 Co1 N1 180.0 9_565 . ? C11 O1 Co1 144.0(3) . . ? C1 N1 N2 104.7(3) . . ? C1 N1 Co1 134.9(3) . . ? N2 N1 Co1 119.7(2) . . ? C3 N2 N1 113.0(3) . . ? C3 N2 H1 130.3(34) . . ? N1 N2 H1 116.4(34) . . ? C8 N3 N4 105.0(3) . . ? C8 N3 Co1 131.7(3) . . ? N4 N3 Co1 121.4(3) . . ? C6 N4 N3 112.4(4) . . ? C6 N4 H2 134.6(37) . . ? N3 N4 H2 112.9(37) . . ? N1 C1 C2 110.7(3) . . ? N1 C1 C5 123.1(4) . . ? C2 C1 C5 126.1(4) . . ? C3 C2 C1 105.6(3) . . ? C3 C2 C7 127.3(4) . 8_344 ? C1 C2 C7 126.9(4) . 8_344 ? N2 C3 C2 106.0(4) . . ? N2 C3 C4 122.9(4) . . ? C2 C3 C4 131.1(4) . . ? C3 C4 H4A 109.3(3) . . ? C3 C4 H4B 108.7(3) . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 110.4(3) . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C1 C5 H5A 110.0(2) . . ? C1 C5 H5B 109.5(2) . . ? H5A C5 H5B 109.5 . . ? C1 C5 H5C 108.9(2) . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N4 C6 C7 106.5(4) . . ? N4 C6 C10 121.5(4) . . ? C7 C6 C10 132.0(4) . . ? C6 C7 C8 106.3(3) . . ? C6 C7 C2 129.1(4) . 7_454 ? C8 C7 C2 124.6(4) . 7_454 ? N3 C8 C7 109.8(4) . . ? N3 C8 C9 123.4(4) . . ? C7 C8 C9 126.8(4) . . ? C8 C9 H9A 108.9(2) . . ? C8 C9 H9B 110.3(3) . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.3(3) . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C6 C10 H10A 110.0(2) . . ? C6 C10 H10B 110.4(3) . . ? H10A C10 H10B 109.5 . . ? C6 C10 H10C 108.1(3) . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? O1 C11 O2 124.4(4) . . ? O1 C11 C12 117.0(4) . . ? O2 C11 C12 118.6(4) . . ? C13 C12 C17 119.4(5) . . ? C13 C12 C11 121.2(5) . . ? C17 C12 C11 119.3(6) . . ? C14 C13 C12 119.4(8) . . ? C14 C13 H13A 120.2(6) . . ? C12 C13 H13A 120.4(3) . . ? C15 C14 C13 121.7(11) . . ? C15 C14 H14A 118.3(7) . . ? C13 C14 H14A 120.0(6) . . ? C16 C15 C14 119.9(7) . . ? C16 C15 H15A 121.2(5) . . ? C14 C15 H15A 118.9(7) . . ? C15 C16 C17 121.6(8) . . ? C15 C16 H16A 118.4(5) . . ? C17 C16 H16A 120.0(7) . . ? C16 C17 C12 117.8(9) . . ? C16 C17 H17A 122.2(7) . . ? C12 C17 H17A 120.0(4) . . ? Br1E Br1A C20A 140.4(8) . . ? Br1E Br1A C25B 136.5(7) . . ? C20A Br1A C25B 21.0(4) . . ? C21A Br1B Br1D 133.2(29) . . ? C21A Br1B C20B 15.1(19) . . ? Br1D Br1B C20B 142.2(15) . . ? C21A Br1B C24C 101.7(24) . 13_554 ? Br1D Br1B C24C 38.7(10) . 13_554 ? C20B Br1B C24C 105.6(9) . 13_554 ? C21A Br1B C25C 145.5(29) . 13_554 ? Br1D Br1B C25C 12.8(8) . 13_554 ? C20B Br1B C25C 155.0(13) . 13_554 ? C24C Br1B C25C 50.2(7) 13_554 13_554 ? C21A Br1B C20A 46.3(19) . . ? Br1D Br1B C20A 155.5(9) . . ? C20B Br1B C20A 45.9(7) . . ? C24C Br1B C20A 147.3(9) 13_554 . ? C25C Br1B C20A 152.3(8) 13_554 . ? C21A Br1B C22A 43.8(15) . . ? Br1D Br1B C22A 106.6(14) . . ? C20B Br1B C22A 40.0(5) . . ? C24C Br1B C22A 67.9(10) 13_554 . ? C25C Br1B C22A 117.9(13) 13_554 . ? C20A Br1B C22A 85.9(7) . . ? C21A Br1B C25B 35.3(21) . . ? Br1D Br1B C25B 162.5(7) . . ? C20B Br1B C25B 32.2(6) . . ? C24C Br1B C25B 136.7(7) 13_554 . ? C25C Br1B C25B 165.4(7) 13_554 . ? C20A Br1B C25B 14.2(4) . . ? C22A Br1B C25B 72.1(6) . . ? C23B Br1C C24A 7.8(11) . . ? C23B Br1C C24B 47.5(10) . . ? C24A Br1C C24B 39.8(6) . . ? C23B Br1C C22B 34.5(10) . . ? C24A Br1C C22B 41.7(5) . . ? C24B Br1C C22B 81.1(4) . . ? C25C Br1D C24C 116.1(16) 13_554 13_554 ? C25C Br1D Br1B 145.1(20) 13_554 . ? C24C Br1D Br1B 94.0(14) 13_554 . ? C25C Br1D C21A 160.9(18) 13_554 . ? C24C Br1D C21A 81.9(9) 13_554 . ? Br1B Br1D C21A 16.6(9) . . ? C25C Br1D C20C 15.6(10) 13_554 13_554 ? C24C Br1D C20C 101.7(10) 13_554 13_554 ? Br1B Br1D C20C 160.4(11) . 13_554 ? C21A Br1D C20C 176.4(8) . 13_554 ? C25C Br1D C23C 95.9(13) 13_554 13_554 ? C24C Br1D C23C 20.9(6) 13_554 13_554 ? Br1B Br1D C23C 114.8(11) . 13_554 ? C21A Br1D C23C 102.5(7) . 13_554 ? C20C Br1D C23C 81.1(5) 13_554 13_554 ? C25C Br1D C20B 165.8(19) 13_554 . ? C24C Br1D C20B 75.2(9) 13_554 . ? Br1B Br1D C20B 20.8(7) . . ? C21A Br1D C20B 7.1(5) . . ? C20C Br1D C20B 175.9(6) 13_554 . ? C23C Br1D C20B 95.9(5) 13_554 . ? C25C Br1D C22A 159.2(14) 13_554 . ? C24C Br1D C22A 47.8(9) 13_554 . ? Br1B Br1D C22A 46.2(9) . . ? C21A Br1D C22A 35.0(4) . . ? C20C Br1D C22A 148.4(6) 13_554 . ? C23C Br1D C22A 68.7(5) 13_554 . ? C20B Br1D C22A 28.0(4) . . ? Br1A Br1E C20C 105.1(14) . . ? C22C Br1F C23C 37.4(14) . . ? C22C Br1F C21C 33.5(13) . . ? C23C Br1F C21C 70.7(9) . . ? C22C Br1F Br1F 80.8(21) . 6_554 ? C23C Br1F Br1F 105.8(15) . 6_554 ? C21C Br1F Br1F 63.5(11) . 6_554 ? C22C Br1F C22C 104.8(24) . 6_554 ? C23C Br1F C22C 131.7(13) . 6_554 ? C21C Br1F C22C 80.5(14) . 6_554 ? Br1F Br1F C22C 26.0(10) 6_554 6_554 ? C22C Br1F C21C 113.9(26) . 6_554 ? C23C Br1F C21C 151.3(16) . 6_554 ? C21C Br1F C21C 80.7(14) . 6_554 ? Br1F Br1F C21C 56.6(12) 6_554 6_554 ? C22C Br1F C21C 35.8(7) 6_554 6_554 ? C25B C20A C20B 82.1(10) . . ? C25B C20A C21A 115.0(10) . . ? C20B C20A C21A 33.0(4) . . ? C25B C20A C25A 6.8(12) . . ? C20B C20A C25A 87.1(4) . . ? C21A C20A C25A 120.0 . . ? C25B C20A Br1B 131.9(13) . . ? C20B C20A Br1B 50.6(7) . . ? C21A C20A Br1B 19.5(7) . . ? C25A C20A Br1B 135.7(6) . . ? C25B C20A Br1A 100.7(14) . . ? C20B C20A Br1A 165.1(14) . . ? C21A C20A Br1A 140.7(8) . . ? C25A C20A Br1A 97.1(8) . . ? Br1B C20A Br1A 127.2(9) . . ? Br1B C21A C20B 152.2(35) . . ? Br1B C21A C22A 117.5(21) . . ? C20B C21A C22A 55.3(11) . . ? Br1B C21A C20A 114.1(25) . . ? C20B C21A C20A 64.7(11) . . ? C22A C21A C20A 120.0 . . ? Br1B C21A Br1D 30.2(21) . . ? C20B C21A Br1D 157.5(17) . . ? C22A C21A Br1D 102.4(8) . . ? C20A C21A Br1D 137.2(8) . . ? Br1B C21A C24C 57.6(23) . 13_554 ? C20B C21A C24C 126.0(16) . 13_554 ? C22A C21A C24C 70.8(9) . 13_554 ? C20A C21A C24C 169.2(9) . 13_554 ? Br1D C21A C24C 32.4(6) . 13_554 ? Br1B C21A C25B 133.2(27) . . ? C20B C21A C25B 42.7(9) . . ? C22A C21A C25B 98.0(4) . . ? C20A C21A C25B 22.1(4) . . ? Br1D C21A C25B 159.3(9) . . ? C24C C21A C25B 168.3(11) 13_554 . ? Br1B C21A C21B 133.5(22) . . ? C20B C21A C21B 36.5(9) . . ? C22A C21A C21B 18.9(4) . . ? C20A C21A C21B 101.2(4) . . ? Br1D C21A C21B 121.3(9) . . ? C24C C21A C21B 89.5(10) 13_554 . ? C25B C21A C21B 79.1(4) . . ? C21B C22A C20B 91.6(11) . . ? C21B C22A C21A 124.9(10) . . ? C20B C22A C21A 33.3(5) . . ? C21B C22A C23A 6.4(12) . . ? C20B C22A C23A 86.7(5) . . ? C21A C22A C23A 120.0 . . ? C21B C22A Br1B 140.5(15) . . ? C20B C22A Br1B 50.0(9) . . ? C21A C22A Br1B 18.7(7) . . ? C23A C22A Br1B 134.8(9) . . ? C21B C22A C24C 169.4(14) . 13_554 ? C20B C22A C24C 97.6(9) . 13_554 ? C21A C22A C24C 64.4(7) . 13_554 ? C23A C22A C24C 175.5(8) . 13_554 ? Br1B C22A C24C 49.7(9) . 13_554 ? C21B C22A Br1D 167.4(13) . . ? C20B C22A Br1D 75.8(7) . . ? C21A C22A Br1D 42.5(5) . . ? C23A C22A Br1D 162.0(6) . . ? Br1B C22A Br1D 27.2(6) . . ? C24C C22A Br1D 22.5(5) 13_554 . ? C21B C23A C22B 161.8(28) . . ? C21B C23A C24A 125.7(12) . . ? C22B C23A C24A 65.7(11) . . ? C21B C23A C22A 7.6(15) . . ? C22B C23A C22A 169.1(15) . . ? C24A C23A C22A 120.0 . . ? C21B C23A C20B 46.7(9) . . ? C22B C23A C20B 143.4(14) . . ? C24A C23A C20B 79.3(4) . . ? C22A C23A C20B 40.7(4) . . ? C21B C23A C23B 146.5(15) . . ? C22B C23A C23B 43.1(7) . . ? C24A C23A C23B 22.7(5) . . ? C22A C23A C23B 141.8(5) . . ? C20B C23A C23B 101.2(7) . . ? C23B C24A C24B 90.7(11) . . ? C23B C24A C22B 80.9(11) . . ? C24B C24A C22B 166.2(16) . . ? C23B C24A C25A 124.6(13) . . ? C24B C24A C25A 34.0(7) . . ? C22B C24A C25A 152.1(6) . . ? C23B C24A C23A 113.8(13) . . ? C24B C24A C23A 152.6(7) . . ? C22B C24A C23A 33.0(5) . . ? C25A C24A C23A 120.0 . . ? C23B C24A Br1C 7.3(10) . . ? C24B C24A Br1C 83.5(8) . . ? C22B C24A Br1C 87.6(8) . . ? C25A C24A Br1C 117.4(8) . . ? C23A C24A Br1C 120.5(8) . . ? C23B C24A C25B 142.2(15) . . ? C24B C24A C25B 52.7(5) . . ? C22B C24A C25B 132.8(7) . . ? C25A C24A C25B 19.4(4) . . ? C23A C24A C25B 100.7(4) . . ? Br1C C24A C25B 134.9(9) . . ? C23B C24A C21B 129.2(14) . . ? C24B C24A C21B 136.3(8) . . ? C22B C24A C21B 49.0(4) . . ? C25A C24A C21B 103.6(4) . . ? C23A C24A C21B 16.4(4) . . ? Br1C C24A C21B 135.3(9) . . ? C25B C24A C21B 84.3(4) . . ? C23B C24A C20B 165.1(18) . . ? C24B C24A C20B 95.0(7) . . ? C22B C24A C20B 90.7(6) . . ? C25A C24A C20B 61.8(4) . . ? C23A C24A C20B 58.2(4) . . ? Br1C C24A C20B 164.9(11) . . ? C25B C24A C20B 42.5(2) . . ? C21B C24A C20B 41.9(2) . . ? C25B C25A C24B 160.7(30) . . ? C25B C25A C24A 113.9(12) . . ? C24B C25A C24A 55.3(11) . . ? C25B C25A C20A 8.3(14) . . ? C24B C25A C20A 168.7(18) . . ? C24A C25A C20A 120.0 . . ? C25B C25A C20B 38.0(9) . . ? C24B C25A C20B 130.1(13) . . ? C24A C25A C20B 76.3(4) . . ? C20A C25A C20B 43.7(4) . . ? C25B C25A C23B 131.6(15) . . ? C24B C25A C23B 36.1(7) . . ? C24A C25A C23B 19.3(4) . . ? C20A C25A C23B 138.4(4) . . ? C20B C25A C23B 94.9(6) . . ? C21A C20B C22A 91.4(11) . . ? C21A C20B C20A 82.3(11) . . ? C22A C20B C20A 173.4(10) . . ? C21A C20B Br1B 12.7(17) . . ? C22A C20B Br1B 90.0(11) . . ? C20A C20B Br1B 83.4(10) . . ? C21A C20B C21B 124.5(12) . . ? C22A C20B C21B 33.1(6) . . ? C20A C20B C21B 153.2(6) . . ? Br1B C20B C21B 122.5(8) . . ? C21A C20B C25B 115.5(12) . . ? C22A C20B C25B 153.1(6) . . ? C20A C20B C25B 33.2(6) . . ? Br1B C20B C25B 116.2(9) . . ? C21B C20B C25B 120.0 . . ? C21A C20B C23A 143.9(14) . . ? C22A C20B C23A 52.5(5) . . ? C20A C20B C23A 133.6(7) . . ? Br1B C20B C23A 140.2(9) . . ? C21B C20B C23A 19.6(4) . . ? C25B C20B C23A 100.6(4) . . ? C21A C20B C25A 131.5(14) . . ? C22A C20B C25A 136.9(7) . . ? C20A C20B C25A 49.2(4) . . ? Br1B C20B C25A 130.9(11) . . ? C21B C20B C25A 104.0(4) . . ? C25B C20B C25A 16.3(4) . . ? C23A C20B C25A 84.4(4) . . ? C21A C20B C24A 173.1(15) . . ? C22A C20B C24A 95.0(6) . . ? C20A C20B C24A 91.1(6) . . ? Br1B C20B C24A 164.1(10) . . ? C21B C20B C24A 62.1(4) . . ? C25B C20B C24A 58.1(4) . . ? C23A C20B C24A 42.5(2) . . ? C25A C20B C24A 41.9(2) . . ? C21A C20B Br1D 15.4(12) . . ? C22A C20B Br1D 76.2(6) . . ? C20A C20B Br1D 97.4(6) . . ? Br1B C20B Br1D 17.0(8) . . ? C21B C20B Br1D 109.3(3) . . ? C25B C20B Br1D 130.7(3) . . ? C23A C20B Br1D 128.6(6) . . ? C25A C20B Br1D 146.4(6) . . ? C24A C20B Br1D 170.0(6) . . ? C23A C21B C22A 166.0(27) . . ? C23A C21B C20B 113.7(12) . . ? C22A C21B C20B 55.3(11) . . ? C23A C21B C22B 9.9(15) . . ? C22A C21B C22B 175.1(11) . . ? C20B C21B C22B 120.0 . . ? C23A C21B C24A 37.8(9) . . ? C22A C21B C24A 131.1(13) . . ? C20B C21B C24A 76.1(4) . . ? C22B C21B C24A 44.1(4) . . ? C23A C21B C21A 132.5(15) . . ? C22A C21B C21A 36.3(7) . . ? C20B C21B C21A 19.0(4) . . ? C22B C21B C21A 139.0(4) . . ? C24A C21B C21A 95.1(6) . . ? C23A C22B C24A 81.2(11) . . ? C23A C22B C23B 114.7(10) . . ? C24A C22B C23B 33.5(4) . . ? C23A C22B C21B 8.3(13) . . ? C24A C22B C21B 86.9(4) . . ? C23B C22B C21B 120.0 . . ? C23A C22B Br1C 131.6(12) . . ? C24A C22B Br1C 50.7(6) . . ? C23B C22B Br1C 17.2(5) . . ? C21B C22B Br1C 136.3(4) . . ? Br1C C23B C24A 164.9(21) . . ? Br1C C23B C22B 128.2(14) . . ? C24A C23B C22B 65.6(11) . . ? Br1C C23B C24B 109.9(13) . . ? C24A C23B C24B 55.3(11) . . ? C22B C23B C24B 120.0 . . ? Br1C C23B C23A 149.8(16) . . ? C24A C23B C23A 43.5(9) . . ? C22B C23B C23A 22.1(4) . . ? C24B C23B C23A 98.0(4) . . ? Br1C C23B C25A 129.0(15) . . ? C24A C23B C25A 36.1(9) . . ? C22B C23B C25A 101.0(4) . . ? C24B C23B C25A 19.2(4) . . ? C23A C23B C25A 78.9(4) . . ? C25A C24B C24A 90.7(11) . . ? C25A C24B C25B 8.7(14) . . ? C24A C24B C25B 86.5(5) . . ? C25A C24B C23B 124.7(10) . . ? C24A C24B C23B 34.0(5) . . ? C25B C24B C23B 120.0 . . ? C25A C24B Br1C 147.2(12) . . ? C24A C24B Br1C 56.7(7) . . ? C25B C24B Br1C 141.7(5) . . ? C23B C24B Br1C 22.7(4) . . ? C25A C25B C20A 165.0(26) . . ? C25A C25B C24B 10.7(17) . . ? C20A C25B C24B 175.0(11) . . ? C25A C25B C20B 125.7(12) . . ? C20A C25B C20B 64.7(11) . . ? C24B C25B C20B 120.0 . . ? C25A C25B C24A 46.7(9) . . ? C20A C25B C24A 143.5(14) . . ? C24B C25B C24A 40.8(4) . . ? C20B C25B C24A 79.4(4) . . ? C25A C25B C21A 147.1(16) . . ? C20A C25B C21A 42.9(7) . . ? C24B C25B C21A 141.8(4) . . ? C20B C25B C21A 21.8(4) . . ? C24A C25B C21A 101.2(6) . . ? C25A C25B Br1A 113.0(13) . . ? C20A C25B Br1A 58.3(11) . . ? C24B C25B Br1A 117.6(3) . . ? C20B C25B Br1A 121.2(3) . . ? C24A C25B Br1A 157.9(6) . . ? C21A C25B Br1A 99.7(5) . . ? C25A C25B Br1B 152.6(15) . . ? C20A C25B Br1B 33.9(11) . . ? C24B C25B Br1B 150.3(3) . . ? C20B C25B Br1B 31.6(4) . . ? C24A C25B Br1B 109.6(6) . . ? C21A C25B Br1B 11.6(6) . . ? Br1A C25B Br1B 92.1(5) . . ? C21C C20C C25C 120.0 . . ? C21C C20C Br1E 96.0(6) . . ? C25C C20C Br1E 143.5(6) . . ? C21C C20C Br1D 112.9(5) . 13_554 ? C25C C20C Br1D 7.4(5) . 13_554 ? Br1E C20C Br1D 149.9(8) . 13_554 ? C22C C21C C20C 120.0 . . ? C22C C21C Br1F 23.5(9) . . ? C20C C21C Br1F 143.2(10) . . ? C22C C21C Br1F 71.8(8) . 6_554 ? C20C C21C Br1F 134.6(9) . 6_554 ? Br1F C21C Br1F 59.9(16) . 6_554 ? Br1F C22C C23C 116.6(21) . . ? Br1F C22C C21C 123.0(21) . . ? C23C C22C C21C 120.0 . . ? Br1F C22C Br1F 73.2(24) . 6_554 ? C23C C22C Br1F 134.4(11) . 6_554 ? C21C C22C Br1F 72.4(7) . 6_554 ? C22C C23C C24C 120.0 . . ? C22C C23C Br1F 26.0(9) . . ? C24C C23C Br1F 145.7(9) . . ? C22C C23C Br1D 105.9(4) . 13_554 ? C24C C23C Br1D 14.3(4) . 13_554 ? Br1F C23C Br1D 131.8(11) . 13_554 ? Br1D C24C C25C 25.5(10) 13_554 . ? Br1D C24C C23C 144.9(10) 13_554 . ? C25C C24C C23C 120.0 . . ? Br1D C24C Br1B 47.3(10) 13_554 13_554 ? C25C C24C Br1B 71.8(5) . 13_554 ? C23C C24C Br1B 167.8(5) . 13_554 ? Br1D C24C C21A 65.7(16) 13_554 13_554 ? C25C C24C C21A 91.1(12) . 13_554 ? C23C C24C C21A 148.6(15) . 13_554 ? Br1B C24C C21A 20.7(17) 13_554 13_554 ? Br1D C24C C22A 109.6(23) 13_554 13_554 ? C25C C24C C22A 133.9(19) . 13_554 ? C23C C24C C22A 105.5(18) . 13_554 ? Br1B C24C C22A 62.4(17) 13_554 13_554 ? C21A C24C C22A 44.9(12) 13_554 13_554 ? Br1D C25C C24C 38.4(14) 13_554 . ? Br1D C25C C20C 157.0(16) 13_554 . ? C24C C25C C20C 120.0 . . ? Br1D C25C Br1B 22.0(12) 13_554 13_554 ? C24C C25C Br1B 57.9(7) . 13_554 ? C20C C25C Br1B 176.5(6) . 13_554 ? 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 O1 Co1 O1 C11 166.2(181) 9_565 . . . ? N3 Co1 O1 C11 53.7(4) . . . . ? N3 Co1 O1 C11 -126.3(4) 9_565 . . . ? N1 Co1 O1 C11 138.1(4) 9_565 . . . ? N1 Co1 O1 C11 -41.9(4) . . . . ? O1 Co1 N1 C1 28.3(4) 9_565 . . . ? O1 Co1 N1 C1 -151.7(4) . . . . ? N3 Co1 N1 C1 118.2(4) . . . . ? N3 Co1 N1 C1 -61.8(4) 9_565 . . . ? N1 Co1 N1 C1 -84.4(1000) 9_565 . . . ? O1 Co1 N1 N2 -140.3(3) 9_565 . . . ? O1 Co1 N1 N2 39.7(3) . . . . ? N3 Co1 N1 N2 -50.5(3) . . . . ? N3 Co1 N1 N2 129.5(3) 9_565 . . . ? N1 Co1 N1 N2 107.0(1000) 9_565 . . . ? C1 N1 N2 C3 -0.6(4) . . . . ? Co1 N1 N2 C3 171.1(3) . . . . ? O1 Co1 N3 C8 -41.1(4) 9_565 . . . ? O1 Co1 N3 C8 138.9(4) . . . . ? N3 Co1 N3 C8 70.4(48) 9_565 . . . ? N1 Co1 N3 C8 51.0(4) 9_565 . . . ? N1 Co1 N3 C8 -129.0(4) . . . . ? O1 Co1 N3 N4 156.7(3) 9_565 . . . ? O1 Co1 N3 N4 -23.3(3) . . . . ? N3 Co1 N3 N4 -91.7(48) 9_565 . . . ? N1 Co1 N3 N4 -111.1(3) 9_565 . . . ? N1 Co1 N3 N4 68.9(3) . . . . ? C8 N3 N4 C6 -0.1(4) . . . . ? Co1 N3 N4 C6 166.2(3) . . . . ? N2 N1 C1 C2 1.1(4) . . . . ? Co1 N1 C1 C2 -168.7(3) . . . . ? N2 N1 C1 C5 -176.4(4) . . . . ? Co1 N1 C1 C5 13.8(6) . . . . ? N1 C1 C2 C3 -1.3(4) . . . . ? C5 C1 C2 C3 176.2(4) . . . . ? N1 C1 C2 C7 173.9(4) . . . 8_344 ? C5 C1 C2 C7 -8.7(6) . . . 8_344 ? N1 N2 C3 C2 -0.2(5) . . . . ? N1 N2 C3 C4 -179.1(4) . . . . ? C1 C2 C3 N2 0.9(4) . . . . ? C7 C2 C3 N2 -174.3(4) 8_344 . . . ? C1 C2 C3 C4 179.7(5) . . . . ? C7 C2 C3 C4 4.5(7) 8_344 . . . ? N3 N4 C6 C7 0.9(5) . . . . ? N3 N4 C6 C10 -178.6(4) . . . . ? N4 C6 C7 C8 -1.3(5) . . . . ? C10 C6 C7 C8 178.1(5) . . . . ? N4 C6 C7 C2 179.7(4) . . . 7_454 ? C10 C6 C7 C2 -0.9(8) . . . 7_454 ? N4 N3 C8 C7 -0.8(4) . . . . ? Co1 N3 C8 C7 -165.0(3) . . . . ? N4 N3 C8 C9 -179.2(4) . . . . ? Co1 N3 C8 C9 16.5(6) . . . . ? C6 C7 C8 N3 1.4(5) . . . . ? C2 C7 C8 N3 -179.6(4) 7_454 . . . ? C6 C7 C8 C9 179.7(5) . . . . ? C2 C7 C8 C9 -1.3(7) 7_454 . . . ? Co1 O1 C11 O2 -4.5(7) . . . . ? Co1 O1 C11 C12 177.5(3) . . . . ? O1 C11 C12 C13 10.9(6) . . . . ? O2 C11 C12 C13 -167.3(4) . . . . ? O1 C11 C12 C17 -170.6(4) . . . . ? O2 C11 C12 C17 11.3(6) . . . . ? C17 C12 C13 C14 -3.3(8) . . . . ? C11 C12 C13 C14 175.3(5) . . . . ? C12 C13 C14 C15 3.3(10) . . . . ? C13 C14 C15 C16 -0.3(11) . . . . ? C14 C15 C16 C17 -2.6(11) . . . . ? C15 C16 C17 C12 2.4(10) . . . . ? C13 C12 C17 C16 0.5(7) . . . . ? C11 C12 C17 C16 -178.1(5) . . . . ? C21A Br1B Br1D C25C -166.0(37) . . . 13_554 ? C20B Br1B Br1D C25C 175.8(25) . . . 13_554 ? C24C Br1B Br1D C25C 150.6(45) 13_554 . . 13_554 ? C25C Br1B Br1D C25C 0.000(5) 13_554 . . 13_554 ? C20A Br1B Br1D C25C -88.9(36) . . . 13_554 ? C22A Br1B Br1D C25C 152.8(33) . . . 13_554 ? C25B Br1B Br1D C25C -124.3(36) . . . 13_554 ? C21A Br1B Br1D C24C 43.4(30) . . . 13_554 ? C20B Br1B Br1D C24C 25.2(23) . . . 13_554 ? C24C Br1B Br1D C24C 0.000(2) 13_554 . . 13_554 ? C25C Br1B Br1D C24C -150.6(45) 13_554 . . 13_554 ? C20A Br1B Br1D C24C 120.5(30) . . . 13_554 ? C22A Br1B Br1D C24C 2.2(14) . . . 13_554 ? C25B Br1B Br1D C24C 85.1(37) . . . 13_554 ? C21A Br1B Br1D C21A 0.000(5) . . . . ? C20B Br1B Br1D C21A -18.2(22) . . . . ? C24C Br1B Br1D C21A -43.4(30) 13_554 . . . ? C25C Br1B Br1D C21A 166.0(37) 13_554 . . . ? C20A Br1B Br1D C21A 77.1(32) . . . . ? C22A Br1B Br1D C21A -41.2(23) . . . . ? C25B Br1B Br1D C21A 41.7(29) . . . . ? C21A Br1B Br1D C20C -173.0(30) . . . 13_554 ? C20B Br1B Br1D C20C 168.8(20) . . . 13_554 ? C24C Br1B Br1D C20C 143.6(40) 13_554 . . 13_554 ? C25C Br1B Br1D C20C -7.0(11) 13_554 . . 13_554 ? C20A Br1B Br1D C20C -95.9(31) . . . 13_554 ? C22A Br1B Br1D C20C 145.8(30) . . . 13_554 ? C25B Br1B Br1D C20C -131.3(27) . . . 13_554 ? C21A Br1B Br1D C23C 44.1(29) . . . 13_554 ? C20B Br1B Br1D C23C 25.9(20) . . . 13_554 ? C24C Br1B Br1D C23C 0.8(5) 13_554 . . 13_554 ? C25C Br1B Br1D C23C -149.8(40) 13_554 . . 13_554 ? C20A Br1B Br1D C23C 121.2(27) . . . 13_554 ? C22A Br1B Br1D C23C 3.0(11) . . . 13_554 ? C25B Br1B Br1D C23C 85.9(36) . . . 13_554 ? C21A Br1B Br1D C20B 18.2(22) . . . . ? C20B Br1B Br1D C20B 0.000(3) . . . . ? C24C Br1B Br1D C20B -25.2(23) 13_554 . . . ? C25C Br1B Br1D C20B -175.8(25) 13_554 . . . ? C20A Br1B Br1D C20B 95.3(26) . . . . ? C22A Br1B Br1D C20B -23.0(13) . . . . ? C25B Br1B Br1D C20B 59.9(27) . . . . ? C21A Br1B Br1D C22A 41.2(23) . . . . ? C20B Br1B Br1D C22A 23.0(13) . . . . ? C24C Br1B Br1D C22A -2.2(14) 13_554 . . . ? C25C Br1B Br1D C22A -152.8(33) 13_554 . . . ? C20A Br1B Br1D C22A 118.3(28) . . . . ? C22A Br1B Br1D C22A 0.000(1) . . . . ? C25B Br1B Br1D C22A 82.9(34) . . . . ? C20A Br1A Br1E C20C 105.7(14) . . . . ? C25B Br1A Br1E C20C 137.1(10) . . . . ? C21A Br1B C20A C25B -34.0(42) . . . . ? Br1D Br1B C20A C25B -134.8(28) . . . . ? C20B Br1B C20A C25B -13.0(21) . . . . ? C24C Br1B C20A C25B -48.5(38) 13_554 . . . ? C25C Br1B C20A C25B -163.4(27) 13_554 . . . ? C22A Br1B C20A C25B -12.6(28) . . . . ? C25B Br1B C20A C25B 0.0 . . . . ? C21A Br1B C20A C20B -21.0(25) . . . . ? Br1D Br1B C20A C20B -121.8(27) . . . . ? C20B Br1B C20A C20B 0.0 . . . . ? C24C Br1B C20A C20B -35.5(23) 13_554 . . . ? C25C Br1B C20A C20B -150.4(24) 13_554 . . . ? C22A Br1B C20A C20B 0.4(11) . . . . ? C25B Br1B C20A C20B 13.0(21) . . . . ? C21A Br1B C20A C21A 0.0 . . . . ? Br1D Br1B C20A C21A -100.8(39) . . . . ? C20B Br1B C20A C21A 21.0(25) . . . . ? C24C Br1B C20A C21A -14.5(18) 13_554 . . . ? C25C Br1B C20A C21A -129.4(41) 13_554 . . . ? C22A Br1B C20A C21A 21.4(16) . . . . ? C25B Br1B C20A C21A 34.0(42) . . . . ? C21A Br1B C20A C25A -41.8(33) . . . . ? Br1D Br1B C20A C25A -142.6(22) . . . . ? C20B Br1B C20A C25A -20.8(12) . . . . ? C24C Br1B C20A C25A -56.3(27) 13_554 . . . ? C25C Br1B C20A C25A -171.2(22) 13_554 . . . ? C22A Br1B C20A C25A -20.4(18) . . . . ? C25B Br1B C20A C25A -7.8(18) . . . . ? C21A Br1B C20A Br1A 140.1(17) . . . . ? Br1D Br1B C20A Br1A 39.3(34) . . . . ? C20B Br1B C20A Br1A 161.1(18) . . . . ? C24C Br1B C20A Br1A 125.6(16) 13_554 . . . ? C25C Br1B C20A Br1A 10.7(34) 13_554 . . . ? C22A Br1B C20A Br1A 161.5(12) . . . . ? C25B Br1B C20A Br1A 174.1(38) . . . . ? Br1E Br1A C20A C25B 91.4(22) . . . . ? C25B Br1A C20A C25B 0.0 . . . . ? Br1E Br1A C20A C20B -8.3(51) . . . . ? C25B Br1A C20A C20B -99.7(50) . . . . ? Br1E Br1A C20A C21A -64.3(21) . . . . ? C25B Br1A C20A C21A -155.7(26) . . . . ? Br1E Br1A C20A C25A 97.2(17) . . . . ? C25B Br1A C20A C25A 5.8(14) . . . . ? Br1E Br1A C20A Br1B -84.1(20) . . . . ? C25B Br1A C20A Br1B -175.5(28) . . . . ? Br1D Br1B C21A C20B -132.8(50) . . . . ? C20B Br1B C21A C20B 0.0 . . . . ? C24C Br1B C21A C20B -106.7(62) 13_554 . . . ? C25C Br1B C21A C20B -138.2(46) 13_554 . . . ? C20A Br1B C21A C20B 81.2(61) . . . . ? C22A Br1B C21A C20B -67.1(54) . . . . ? C25B Br1B C21A C20B 67.5(60) . . . . ? Br1D Br1B C21A C22A -65.6(28) . . . . ? C20B Br1B C21A C22A 67.1(54) . . . . ? C24C Br1B C21A C22A -39.6(21) 13_554 . . . ? C25C Br1B C21A C22A -71.1(35) 13_554 . . . ? C20A Br1B C21A C22A 148.3(24) . . . . ? C22A Br1B C21A C22A 0.0 . . . . ? C25B Br1B C21A C22A 134.6(35) . . . . ? Br1D Br1B C21A C20A 146.0(18) . . . . ? C20B Br1B C21A C20A -81.2(61) . . . . ? C24C Br1B C21A C20A 172.1(10) 13_554 . . . ? C25C Br1B C21A C20A 140.6(26) 13_554 . . . ? C20A Br1B C21A C20A 0.0 . . . . ? C22A Br1B C21A C20A -148.3(24) . . . . ? C25B Br1B C21A C20A -13.7(15) . . . . ? Br1D Br1B C21A Br1D 0.000(3) . . . . ? C20B Br1B C21A Br1D 132.8(50) . . . . ? C24C Br1B C21A Br1D 26.0(20) 13_554 . . . ? C25C Br1B C21A Br1D -5.4(13) 13_554 . . . ? C20A Br1B C21A Br1D -146.0(18) . . . . ? C22A Br1B C21A Br1D 65.6(28) . . . . ? C25B Br1B C21A Br1D -159.8(17) . . . . ? Br1D Br1B C21A C24C -26.0(20) . . . 13_554 ? C20B Br1B C21A C24C 106.7(61) . . . 13_554 ? C24C Br1B C21A C24C 0.0 13_554 . . 13_554 ? C25C Br1B C21A C24C -31.5(26) 13_554 . . 13_554 ? C20A Br1B C21A C24C -172.1(10) . . . 13_554 ? C22A Br1B C21A C24C 39.6(21) . . . 13_554 ? C25B Br1B C21A C24C 174.2(20) . . . 13_554 ? Br1D Br1B C21A C25B 159.8(17) . . . . ? C20B Br1B C21A C25B -67.5(60) . . . . ? C24C Br1B C21A C25B -174.2(20) 13_554 . . . ? C25C Br1B C21A C25B 154.3(20) 13_554 . . . ? C20A Br1B C21A C25B 13.7(15) . . . . ? C22A Br1B C21A C25B -134.6(35) . . . . ? C25B Br1B C21A C25B 0.0 . . . . ? Br1D Br1B C21A C21B -78.0(36) . . . . ? C20B Br1B C21A C21B 54.8(47) . . . . ? C24C Br1B C21A C21B -51.9(35) 13_554 . . . ? C25C Br1B C21A C21B -83.4(42) 13_554 . . . ? C20A Br1B C21A C21B 136.0(38) . . . . ? C22A Br1B C21A C21B -12.3(16) . . . . ? C25B Br1B C21A C21B 122.3(47) . . . . ? C25B C20A C21A Br1B 152.6(34) . . . . ? C20B C20A C21A Br1B 149.3(38) . . . . ? C25A C20A C21A Br1B 147.5(26) . . . . ? Br1B C20A C21A Br1B 0.000(4) . . . . ? Br1A C20A C21A Br1B -53.8(24) . . . . ? C25B C20A C21A C20B 3.3(15) . . . . ? C20B C20A C21A C20B 0.0 . . . . ? C25A C20A C21A C20B -1.9(15) . . . . ? Br1B C20A C21A C20B -149.3(38) . . . . ? Br1A C20A C21A C20B 156.9(25) . . . . ? C25B C20A C21A C22A 5.2(15) . . . . ? C20B C20A C21A C22A 1.9(15) . . . . ? C25A C20A C21A C22A 0.0 . . . . ? Br1B C20A C21A C22A -147.5(26) . . . . ? Br1A C20A C21A C22A 158.7(15) . . . . ? C25B C20A C21A Br1D 177.0(26) . . . . ? C20B C20A C21A Br1D 173.8(31) . . . . ? C25A C20A C21A Br1D 171.9(18) . . . . ? Br1B C20A C21A Br1D 24.4(13) . . . . ? Br1A C20A C21A Br1D -29.4(19) . . . . ? C25B C20A C21A C24C -169.0(65) . . . 13_554 ? C20B C20A C21A C24C -172.3(68) . . . 13_554 ? C25A C20A C21A C24C -174.2(62) . . . 13_554 ? Br1B C20A C21A C24C 38.3(51) . . . 13_554 ? Br1A C20A C21A C24C -15.5(62) . . . 13_554 ? C25B C20A C21A C25B 0.0 . . . . ? C20B C20A C21A C25B -3.3(15) . . . . ? C25A C20A C21A C25B -5.2(15) . . . . ? Br1B C20A C21A C25B -152.6(34) . . . . ? Br1A C20A C21A C25B 153.6(29) . . . . ? C25B C20A C21A C21B 3.5(17) . . . . ? C20B C20A C21A C21B 0.2(11) . . . . ? C25A C20A C21A C21B -1.6(6) . . . . ? Br1B C20A C21A C21B -149.1(28) . . . . ? Br1A C20A C21A C21B 157.1(15) . . . . ? C25C Br1D C21A Br1B 24.9(73) 13_554 . . . ? C24C Br1D C21A Br1B -136.2(31) 13_554 . . . ? Br1B Br1D C21A Br1B 0.000(8) . . . . ? C20C Br1D C21A Br1B 39.8(207) 13_554 . . . ? C23C Br1D C21A Br1B -139.7(28) 13_554 . . . ? C20B Br1D C21A Br1B -116.5(76) . . . . ? C22A Br1D C21A Br1B -124.2(30) . . . . ? C25C Br1D C21A C20B 141.4(58) 13_554 . . . ? C24C Br1D C21A C20B -19.8(67) 13_554 . . . ? Br1B Br1D C21A C20B 116.5(76) . . . . ? C20C Br1D C21A C20B 156.3(156) 13_554 . . . ? C23C Br1D C21A C20B -23.2(66) 13_554 . . . ? C20B Br1D C21A C20B 0.0 . . . . ? C22A Br1D C21A C20B -7.7(58) . . . . ? C25C Br1D C21A C22A 149.1(64) 13_554 . . . ? C24C Br1D C21A C22A -12.1(14) 13_554 . . . ? Br1B Br1D C21A C22A 124.2(30) . . . . ? C20C Br1D C21A C22A 164.0(196) 13_554 . . . ? C23C Br1D C21A C22A -15.5(10) 13_554 . . . ? C20B Br1D C21A C22A 7.7(58) . . . . ? C22A Br1D C21A C22A 0.0 . . . . ? C25C Br1D C21A C20A -23.7(72) 13_554 . . . ? C24C Br1D C21A C20A 175.2(17) 13_554 . . . ? Br1B Br1D C21A C20A -48.6(25) . . . . ? C20C Br1D C21A C20A -8.8(207) 13_554 . . . ? C23C Br1D C21A C20A 171.7(13) 13_554 . . . ? C20B Br1D C21A C20A -165.1(73) . . . . ? C22A Br1D C21A C20A -172.8(16) . . . . ? C25C Br1D C21A C24C 161.2(77) 13_554 . . 13_554 ? C24C Br1D C21A C24C 0.0 13_554 . . 13_554 ? Br1B Br1D C21A C24C 136.2(31) . . . 13_554 ? C20C Br1D C21A C24C 176.0(1000) 13_554 . . 13_554 ? C23C Br1D C21A C24C -3.5(6) 13_554 . . 13_554 ? C20B Br1D C21A C24C 19.8(67) . . . 13_554 ? C22A Br1D C21A C24C 12.1(14) . . . 13_554 ? C25C Br1D C21A C25B -20.5(87) 13_554 . . . ? C24C Br1D C21A C25B 178.3(38) 13_554 . . . ? Br1B Br1D C21A C25B -45.5(33) . . . . ? C20C Br1D C21A C25B -5.7(224) 13_554 . . . ? C23C Br1D C21A C25B 174.8(35) 13_554 . . . ? C20B Br1D C21A C25B -161.9(96) . . . . ? C22A Br1D C21A C25B -169.6(41) . . . . ? C25C Br1D C21A C21B 148.9(58) 13_554 . . . ? C24C Br1D C21A C21B -12.3(22) 13_554 . . . ? Br1B Br1D C21A C21B 123.9(34) . . . . ? C20C Br1D C21A C21B 163.7(189) 13_554 . . . ? C23C Br1D C21A C21B -15.8(19) 13_554 . . . ? C20B Br1D C21A C21B 7.5(49) . . . . ? C22A Br1D C21A C21B -0.2(10) . . . . ? Br1B C21A C22A C21B -151.4(40) . . . . ? C20B C21A C22A C21B -2.9(12) . . . . ? C20A C21A C22A C21B -5.0(19) . . . . ? Br1D C21A C22A C21B -179.3(27) . . . . ? C24C C21A C22A C21B 173.9(23) 13_554 . . . ? C25B C21A C22A C21B -3.0(20) . . . . ? C21B C21A C22A C21B 0.0 . . . . ? Br1B C21A C22A C20B -148.5(42) . . . . ? C20B C21A C22A C20B 0.0 . . . . ? C20A C21A C22A C20B -2.1(16) . . . . ? Br1D C21A C22A C20B -176.4(27) . . . . ? C24C C21A C22A C20B 176.8(23) 13_554 . . . ? C25B C21A C22A C20B -0.1(14) . . . . ? C21B C21A C22A C20B 2.9(12) . . . . ? Br1B C21A C22A C23A -146.4(30) . . . . ? C20B C21A C22A C23A 2.1(16) . . . . ? C20A C21A C22A C23A 0.0 . . . . ? Br1D C21A C22A C23A -174.3(13) . . . . ? C24C C21A C22A C23A 178.8(13) 13_554 . . . ? C25B C21A C22A C23A 2.0(6) . . . . ? C21B C21A C22A C23A 5.0(19) . . . . ? Br1B C21A C22A Br1B 0.000(2) . . . . ? C20B C21A C22A Br1B 148.5(42) . . . . ? C20A C21A C22A Br1B 146.4(30) . . . . ? Br1D C21A C22A Br1B -27.9(21) . . . . ? C24C C21A C22A Br1B -34.8(25) 13_554 . . . ? C25B C21A C22A Br1B 148.4(32) . . . . ? C21B C21A C22A Br1B 151.4(40) . . . . ? Br1B C21A C22A C24C 34.8(25) . . . 13_554 ? C20B C21A C22A C24C -176.8(23) . . . 13_554 ? C20A C21A C22A C24C -178.8(13) . . . 13_554 ? Br1D C21A C22A C24C 6.8(8) . . . 13_554 ? C24C C21A C22A C24C 0.0 13_554 . . 13_554 ? C25B C21A C22A C24C -176.9(14) . . . 13_554 ? C21B C21A C22A C24C -173.9(23) . . . 13_554 ? Br1B C21A C22A Br1D 27.9(21) . . . . ? C20B C21A C22A Br1D 176.4(27) . . . . ? C20A C21A C22A Br1D 174.3(13) . . . . ? Br1D C21A C22A Br1D 0.0 . . . . ? C24C C21A C22A Br1D -6.8(8) 13_554 . . . ? C25B C21A C22A Br1D 176.3(15) . . . . ? C21B C21A C22A Br1D 179.3(27) . . . . ? C21A Br1B C22A C21B 38.2(51) . . . . ? Br1D Br1B C22A C21B 174.3(32) . . . . ? C20B Br1B C22A C21B 16.2(25) . . . . ? C24C Br1B C22A C21B 175.8(31) 13_554 . . . ? C25C Br1B C22A C21B -179.1(26) 13_554 . . . ? C20A Br1B C22A C21B 15.8(36) . . . . ? C25B Br1B C22A C21B 12.6(32) . . . . ? C21A Br1B C22A C20B 22.0(29) . . . . ? Br1D Br1B C22A C20B 158.1(11) . . . . ? C20B Br1B C22A C20B 0.0 . . . . ? C24C Br1B C22A C20B 159.6(10) 13_554 . . . ? C25C Br1B C22A C20B 164.7(9) 13_554 . . . ? C20A Br1B C22A C20B -0.4(12) . . . . ? C25B Br1B C22A C20B -3.6(8) . . . . ? C21A Br1B C22A C21A 0.0 . . . . ? Br1D Br1B C22A C21A 136.1(29) . . . . ? C20B Br1B C22A C21A -22.0(29) . . . . ? C24C Br1B C22A C21A 137.6(28) 13_554 . . . ? C25C Br1B C22A C21A 142.7(32) 13_554 . . . ? C20A Br1B C22A C21A -22.4(20) . . . . ? C25B Br1B C22A C21A -25.6(26) . . . . ? C21A Br1B C22A C23A 42.5(36) . . . . ? Br1D Br1B C22A C23A 178.6(12) . . . . ? C20B Br1B C22A C23A 20.5(11) . . . . ? C24C Br1B C22A C23A -179.9(15) 13_554 . . . ? C25C Br1B C22A C23A -174.8(12) 13_554 . . . ? C20A Br1B C22A C23A 20.1(17) . . . . ? C25B Br1B C22A C23A 16.9(12) . . . . ? C21A Br1B C22A C24C -137.6(28) . . . 13_554 ? Br1D Br1B C22A C24C -1.5(10) . . . 13_554 ? C20B Br1B C22A C24C -159.6(10) . . . 13_554 ? C24C Br1B C22A C24C 0.0 13_554 . . 13_554 ? C25C Br1B C22A C24C 5.1(6) 13_554 . . 13_554 ? C20A Br1B C22A C24C -160.0(11) . . . 13_554 ? C25B Br1B C22A C24C -163.2(10) . . . 13_554 ? C21A Br1B C22A Br1D -136.1(29) . . . . ? Br1D Br1B C22A Br1D 0.000(2) . . . . ? C20B Br1B C22A Br1D -158.1(11) . . . . ? C24C Br1B C22A Br1D 1.5(10) 13_554 . . . ? C25C Br1B C22A Br1D 6.6(10) 13_554 . . . ? C20A Br1B C22A Br1D -158.5(11) . . . . ? C25B Br1B C22A Br1D -161.8(7) . . . . ? C25C Br1D C22A C21B -149.3(76) 13_554 . . . ? C24C Br1D C22A C21B 166.3(90) 13_554 . . . ? Br1B Br1D C22A C21B -16.7(93) . . . . ? C21A Br1D C22A C21B 2.5(100) . . . . ? C20C Br1D C22A C21B -175.6(82) 13_554 . . . ? C23C Br1D C22A C21B 166.2(93) 13_554 . . . ? C20B Br1D C22A C21B 0.4(86) . . . . ? C25C Br1D C22A C20B -149.8(59) 13_554 . . . ? C24C Br1D C22A C20B 165.8(16) 13_554 . . . ? Br1B Br1D C22A C20B -17.1(9) . . . . ? C21A Br1D C22A C20B 2.0(15) . . . . ? C20C Br1D C22A C20B -176.1(15) 13_554 . . . ? C23C Br1D C22A C20B 165.7(10) 13_554 . . . ? C20B Br1D C22A C20B 0.0 . . . . ? C25C Br1D C22A C21A -151.8(66) 13_554 . . . ? C24C Br1D C22A C21A 163.8(19) 13_554 . . . ? Br1B Br1D C22A C21A -19.2(12) . . . . ? C21A Br1D C22A C21A 0.0 . . . . ? C20C Br1D C22A C21A -178.1(24) 13_554 . . . ? C23C Br1D C22A C21A 163.7(11) 13_554 . . . ? C20B Br1D C22A C21A -2.0(15) . . . . ? C25C Br1D C22A C23A -135.8(63) 13_554 . . . ? C24C Br1D C22A C23A 179.8(33) 13_554 . . . ? Br1B Br1D C22A C23A -3.2(27) . . . . ? C21A Br1D C22A C23A 16.0(35) . . . . ? C20C Br1D C22A C23A -162.1(27) 13_554 . . . ? C23C Br1D C22A C23A 179.7(30) 13_554 . . . ? C20B Br1D C22A C23A 14.0(23) . . . . ? C25C Br1D C22A Br1B -132.6(64) 13_554 . . . ? C24C Br1D C22A Br1B -177.0(19) 13_554 . . . ? Br1B Br1D C22A Br1B 0.000(2) . . . . ? C21A Br1D C22A Br1B 19.2(12) . . . . ? C20C Br1D C22A Br1B -158.9(21) 13_554 . . . ? C23C Br1D C22A Br1B -177.1(11) 13_554 . . . ? C20B Br1D C22A Br1B 17.1(9) . . . . ? C25C Br1D C22A C24C 44.4(50) 13_554 . . 13_554 ? C24C Br1D C22A C24C 0.0 13_554 . . 13_554 ? Br1B Br1D C22A C24C 177.0(19) . . . 13_554 ? C21A Br1D C22A C24C -163.8(19) . . . 13_554 ? C20C Br1D C22A C24C 18.1(11) 13_554 . . 13_554 ? C23C Br1D C22A C24C -0.1(10) 13_554 . . 13_554 ? C20B Br1D C22A C24C -165.8(16) . . . 13_554 ? C21B C22A C23A C21B 0.0 . . . . ? C20B C22A C23A C21B -139.2(126) . . . . ? C21A C22A C23A C21B -140.4(119) . . . . ? Br1B C22A C23A C21B -154.8(124) . . . . ? C24C C22A C23A C21B 26.3(177) 13_554 . . . ? Br1D C22A C23A C21B -152.8(132) . . . . ? C21B C22A C23A C22B 20.9(87) . . . . ? C20B C22A C23A C22B -118.3(68) . . . . ? C21A C22A C23A C22B -119.4(67) . . . . ? Br1B C22A C23A C22B -133.9(66) . . . . ? C24C C22A C23A C22B 47.2(170) 13_554 . . . ? Br1D C22A C23A C22B -131.8(67) . . . . ? C21B C22A C23A C24A 140.4(119) . . . . ? C20B C22A C23A C24A 1.1(9) . . . . ? C21A C22A C23A C24A 0.0 . . . . ? Br1B C22A C23A C24A -14.5(12) . . . . ? C24C C22A C23A C24A 166.6(142) 13_554 . . . ? Br1D C22A C23A C24A -12.4(28) . . . . ? C21B C22A C23A C20B 139.2(126) . . . . ? C20B C22A C23A C20B 0.0 . . . . ? C21A C22A C23A C20B -1.1(9) . . . . ? Br1B C22A C23A C20B -15.6(8) . . . . ? C24C C22A C23A C20B 165.5(145) 13_554 . . . ? Br1D C22A C23A C20B -13.6(22) . . . . ? C21B C22A C23A C23B 132.0(120) . . . . ? C20B C22A C23A C23B -7.2(17) . . . . ? C21A C22A C23A C23B -8.4(13) . . . . ? Br1B C22A C23A C23B -22.8(22) . . . . ? C24C C22A C23A C23B 158.2(136) 13_554 . . . ? Br1D C22A C23A C23B -20.8(37) . . . . ? C21B C23A C24A C23B -160.5(31) . . . . ? C22B C23A C24A C23B 3.1(15) . . . . ? C22A C23A C24A C23B -166.5(21) . . . . ? C20B C23A C24A C23B -165.7(21) . . . . ? C23B C23A C24A C23B 0.0 . . . . ? C21B C23A C24A C24B -8.9(39) . . . . ? C22B C23A C24A C24B 154.8(36) . . . . ? C22A C23A C24A C24B -14.8(27) . . . . ? C20B C23A C24A C24B -14.1(28) . . . . ? C23B C23A C24A C24B 151.7(46) . . . . ? C21B C23A C24A C22B -163.6(36) . . . . ? C22B C23A C24A C22B 0.0 . . . . ? C22A C23A C24A C22B -169.6(17) . . . . ? C20B C23A C24A C22B -168.9(19) . . . . ? C23B C23A C24A C22B -3.1(15) . . . . ? C21B C23A C24A C25A 6.0(23) . . . . ? C22B C23A C24A C25A 169.6(17) . . . . ? C22A C23A C24A C25A 0.0 . . . . ? C20B C23A C24A C25A 0.8(6) . . . . ? C23B C23A C24A C25A 166.5(21) . . . . ? C21B C23A C24A Br1C -157.2(25) . . . . ? C22B C23A C24A Br1C 6.5(14) . . . . ? C22A C23A C24A Br1C -163.2(13) . . . . ? C20B C23A C24A Br1C -162.4(12) . . . . ? C23B C23A C24A Br1C 3.3(12) . . . . ? C21B C23A C24A C25B 3.9(24) . . . . ? C22B C23A C24A C25B 167.5(19) . . . . ? C22A C23A C24A C25B -2.1(6) . . . . ? C20B C23A C24A C25B -1.3(6) . . . . ? C23B C23A C24A C25B 164.4(24) . . . . ? C21B C23A C24A C21B 0.0 . . . . ? C22B C23A C24A C21B 163.6(36) . . . . ? C22A C23A C24A C21B -6.0(23) . . . . ? C20B C23A C24A C21B -5.2(19) . . . . ? C23B C23A C24A C21B 160.5(31) . . . . ? C21B C23A C24A C20B 5.2(19) . . . . ? C22B C23A C24A C20B 168.9(19) . . . . ? C22A C23A C24A C20B -0.8(6) . . . . ? C20B C23A C24A C20B 0.0 . . . . ? C23B C23A C24A C20B 165.7(21) . . . . ? C23B Br1C C24A C23B 0.0 . . . . ? C24B Br1C C24A C23B -169.2(98) . . . . ? C22B Br1C C24A C23B 21.3(84) . . . . ? C23B Br1C C24A C24B 169.2(98) . . . . ? C24B Br1C C24A C24B 0.0 . . . . ? C22B Br1C C24A C24B -169.4(17) . . . . ? C23B Br1C C24A C22B -21.3(84) . . . . ? C24B Br1C C24A C22B 169.4(17) . . . . ? C22B Br1C C24A C22B 0.0 . . . . ? C23B Br1C C24A C25A 171.6(91) . . . . ? C24B Br1C C24A C25A 2.3(10) . . . . ? C22B Br1C C24A C25A -167.1(13) . . . . ? C23B Br1C C24A C23A -24.8(86) . . . . ? C24B Br1C C24A C23A 165.9(17) . . . . ? C22B Br1C C24A C23A -3.5(8) . . . . ? C23B Br1C C24A C25B -178.1(1000) . . . . ? C24B Br1C C24A C25B 12.7(8) . . . . ? C22B Br1C C24A C25B -156.7(21) . . . . ? C23B Br1C C24A C21B -33.8(84) . . . . ? C24B Br1C C24A C21B 156.9(21) . . . . ? C22B Br1C C24A C21B -12.5(7) . . . . ? C23B Br1C C24A C20B -105.4(95) . . . . ? C24B Br1C C24A C20B 85.4(35) . . . . ? C22B Br1C C24A C20B -84.0(34) . . . . ? C23B C24A C25A C25B 158.7(35) . . . . ? C24B C24A C25A C25B 161.6(39) . . . . ? C22B C24A C25A C25B 5.9(26) . . . . ? C23A C24A C25A C25B -6.2(19) . . . . ? Br1C C24A C25A C25B 157.4(24) . . . . ? C25B C24A C25A C25B 0.0 . . . . ? C21B C24A C25A C25B -4.5(20) . . . . ? C20B C24A C25A C25B -5.5(16) . . . . ? C23B C24A C25A C24B -2.9(12) . . . . ? C24B C24A C25A C24B 0.0 . . . . ? C22B C24A C25A C24B -155.7(34) . . . . ? C23A C24A C25A C24B -167.8(23) . . . . ? Br1C C24A C25A C24B -4.2(18) . . . . ? C25B C24A C25A C24B -161.6(39) . . . . ? C21B C24A C25A C24B -166.1(23) . . . . ? C20B C24A C25A C24B -167.1(24) . . . . ? C23B C24A C25A C20A 164.9(23) . . . . ? C24B C24A C25A C20A 167.8(23) . . . . ? C22B C24A C25A C20A 12.1(20) . . . . ? C23A C24A C25A C20A 0.0 . . . . ? Br1C C24A C25A C20A 163.7(13) . . . . ? C25B C24A C25A C20A 6.2(19) . . . . ? C21B C24A C25A C20A 1.7(7) . . . . ? C20B C24A C25A C20A 0.7(6) . . . . ? C23B C24A C25A C20B 164.2(23) . . . . ? C24B C24A C25A C20B 167.1(24) . . . . ? C22B C24A C25A C20B 11.4(19) . . . . ? C23A C24A C25A C20B -0.7(6) . . . . ? Br1C C24A C25A C20B 162.9(12) . . . . ? C25B C24A C25A C20B 5.5(16) . . . . ? C21B C24A C25A C20B 1.0(4) . . . . ? C20B C24A C25A C20B 0.0 . . . . ? C23B C24A C25A C23B 0.0 . . . . ? C24B C24A C25A C23B 2.9(12) . . . . ? C22B C24A C25A C23B -152.9(39) . . . . ? C23A C24A C25A C23B -164.9(23) . . . . ? Br1C C24A C25A C23B -1.3(14) . . . . ? C25B C24A C25A C23B -158.7(35) . . . . ? C21B C24A C25A C23B -163.2(24) . . . . ? C20B C24A C25A C23B -164.2(23) . . . . ? C25B C20A C25A C25B 0.0 . . . . ? C20B C20A C25A C25B 42.9(100) . . . . ? C21A C20A C25A C25B 43.9(103) . . . . ? Br1B C20A C25A C25B 58.8(101) . . . . ? Br1A C20A C25A C25B -122.7(110) . . . . ? C25B C20A C25A C24B 18.3(69) . . . . ? C20B C20A C25A C24B 61.2(66) . . . . ? C21A C20A C25A C24B 62.2(65) . . . . ? Br1B C20A C25A C24B 77.1(69) . . . . ? Br1A C20A C25A C24B -104.4(68) . . . . ? C25B C20A C25A C24A -43.9(103) . . . . ? C20B C20A C25A C24A -1.0(8) . . . . ? C21A C20A C25A C24A 0.0 . . . . ? Br1B C20A C25A C24A 14.9(13) . . . . ? Br1A C20A C25A C24A -166.6(10) . . . . ? C25B C20A C25A C20B -42.9(100) . . . . ? C20B C20A C25A C20B 0.0 . . . . ? C21A C20A C25A C20B 1.0(8) . . . . ? Br1B C20A C25A C20B 15.9(9) . . . . ? Br1A C20A C25A C20B -165.6(15) . . . . ? C25B C20A C25A C23B -36.5(99) . . . . ? C20B C20A C25A C23B 6.4(15) . . . . ? C21A C20A C25A C23B 7.4(11) . . . . ? Br1B C20A C25A C23B 22.3(21) . . . . ? Br1A C20A C25A C23B -159.2(15) . . . . ? Br1B C21A C20B C22A 83.8(65) . . . . ? C22A C21A C20B C22A 0.0 . . . . ? C20A C21A C20B C22A 178.0(16) . . . . ? Br1D C21A C20B C22A 9.2(69) . . . . ? C24C C21A C20B C22A -3.8(27) 13_554 . . . ? C25B C21A C20B C22A 179.8(21) . . . . ? C21B C21A C20B C22A -1.6(7) . . . . ? Br1B C21A C20B C20A -94.3(63) . . . . ? C22A C21A C20B C20A -178.0(16) . . . . ? C20A C21A C20B C20A 0.0 . . . . ? Br1D C21A C20B C20A -168.9(54) . . . . ? C24C C21A C20B C20A 178.2(16) 13_554 . . . ? C25B C21A C20B C20A 1.8(8) . . . . ? C21B C21A C20B C20A -179.6(18) . . . . ? Br1B C21A C20B Br1B 0.000(5) . . . . ? C22A C21A C20B Br1B -83.8(66) . . . . ? C20A C21A C20B Br1B 94.3(63) . . . . ? Br1D C21A C20B Br1B -74.6(75) . . . . ? C24C C21A C20B Br1B -87.5(64) 13_554 . . . ? C25B C21A C20B Br1B 96.1(62) . . . . ? C21B C21A C20B Br1B -85.3(66) . . . . ? Br1B C21A C20B C21B 85.3(66) . . . . ? C22A C21A C20B C21B 1.6(7) . . . . ? C20A C21A C20B C21B 179.6(18) . . . . ? Br1D C21A C20B C21B 10.7(71) . . . . ? C24C C21A C20B C21B -2.2(30) 13_554 . . . ? C25B C21A C20B C21B -178.6(22) . . . . ? C21B C21A C20B C21B 0.0 . . . . ? Br1B C21A C20B C25B -96.1(62) . . . . ? C22A C21A C20B C25B -179.8(21) . . . . ? C20A C21A C20B C25B -1.8(8) . . . . ? Br1D C21A C20B C25B -170.7(50) . . . . ? C24C C21A C20B C25B 176.4(16) 13_554 . . . ? C25B C21A C20B C25B 0.0 . . . . ? C21B C21A C20B C25B 178.6(22) . . . . ? Br1B C21A C20B C23A 81.3(74) . . . . ? C22A C21A C20B C23A -2.4(19) . . . . ? C20A C21A C20B C23A 175.6(35) . . . . ? Br1D C21A C20B C23A 6.7(87) . . . . ? C24C C21A C20B C23A -6.2(45) 13_554 . . . ? C25B C21A C20B C23A 177.4(40) . . . . ? C21B C21A C20B C23A -4.0(19) . . . . ? Br1B C21A C20B C25A -92.6(64) . . . . ? C22A C21A C20B C25A -176.4(29) . . . . ? C20A C21A C20B C25A 1.7(13) . . . . ? Br1D C21A C20B C25A -167.2(43) . . . . ? C24C C21A C20B C25A 179.9(15) 13_554 . . . ? C25B C21A C20B C25A 3.5(12) . . . . ? C21B C21A C20B C25A -177.9(31) . . . . ? Br1B C21A C20B C24A -75.2(165) . . . . ? C22A C21A C20B C24A -158.9(158) . . . . ? C20A C21A C20B C24A 19.1(143) . . . . ? Br1D C21A C20B C24A -149.8(102) . . . . ? C24C C21A C20B C24A -162.7(136) 13_554 . . . ? C25B C21A C20B C24A 20.9(140) . . . . ? C21B C21A C20B C24A -160.5(160) . . . . ? Br1B C21A C20B Br1D 74.6(75) . . . . ? C22A C21A C20B Br1D -9.2(69) . . . . ? C20A C21A C20B Br1D 168.9(54) . . . . ? Br1D C21A C20B Br1D 0.000(2) . . . . ? C24C C21A C20B Br1D -12.9(44) 13_554 . . . ? C25B C21A C20B Br1D 170.7(50) . . . . ? C21B C21A C20B Br1D -10.7(71) . . . . ? C21B C22A C20B C21A 177.6(10) . . . . ? C21A C22A C20B C21A 0.0 . . . . ? C23A C22A C20B C21A -178.2(14) . . . . ? Br1B C22A C20B C21A -12.6(17) . . . . ? C24C C22A C20B C21A 2.9(21) 13_554 . . . ? Br1D C22A C20B C21A -2.5(19) . . . . ? C21B C22A C20B C20A -164.9(129) . . . . ? C21A C22A C20B C20A 17.5(127) . . . . ? C23A C22A C20B C20A -160.7(141) . . . . ? Br1B C22A C20B C20A 4.9(143) . . . . ? C24C C22A C20B C20A 20.4(146) 13_554 . . . ? Br1D C22A C20B C20A 15.0(145) . . . . ? C21B C22A C20B Br1B -169.8(17) . . . . ? C21A C22A C20B Br1B 12.6(17) . . . . ? C23A C22A C20B Br1B -165.6(8) . . . . ? Br1B C22A C20B Br1B 0.000(1) . . . . ? C24C C22A C20B Br1B 15.6(8) 13_554 . . . ? Br1D C22A C20B Br1B 10.1(6) . . . . ? C21B C22A C20B C21B 0.0 . . . . ? C21A C22A C20B C21B -177.6(10) . . . . ? C23A C22A C20B C21B 4.2(16) . . . . ? Br1B C22A C20B C21B 169.8(17) . . . . ? C24C C22A C20B C21B -174.7(21) 13_554 . . . ? Br1D C22A C20B C21B 179.9(19) . . . . ? C21B C22A C20B C25B -2.7(44) . . . . ? C21A C22A C20B C25B 179.7(42) . . . . ? C23A C22A C20B C25B 1.5(29) . . . . ? Br1B C22A C20B C25B 167.1(29) . . . . ? C24C C22A C20B C25B -177.4(28) 13_554 . . . ? Br1D C22A C20B C25B 177.2(26) . . . . ? C21B C22A C20B C23A -4.2(16) . . . . ? C21A C22A C20B C23A 178.2(14) . . . . ? C23A C22A C20B C23A 0.0 . . . . ? Br1B C22A C20B C23A 165.6(8) . . . . ? C24C C22A C20B C23A -178.9(12) 13_554 . . . ? Br1D C22A C20B C23A 175.7(7) . . . . ? C21B C22A C20B C25A -6.4(32) . . . . ? C21A C22A C20B C25A 176.0(32) . . . . ? C23A C22A C20B C25A -2.2(17) . . . . ? Br1B C22A C20B C25A 163.4(19) . . . . ? C24C C22A C20B C25A 178.9(18) 13_554 . . . ? Br1D C22A C20B C25A 173.5(15) . . . . ? C21B C22A C20B C24A -4.9(21) . . . . ? C21A C22A C20B C24A 177.5(20) . . . . ? C23A C22A C20B C24A -0.7(5) . . . . ? Br1B C22A C20B C24A 164.9(10) . . . . ? C24C C22A C20B C24A -179.5(11) 13_554 . . . ? Br1D C22A C20B C24A 175.0(7) . . . . ? C21B C22A C20B Br1D -179.9(19) . . . . ? C21A C22A C20B Br1D 2.5(19) . . . . ? C23A C22A C20B Br1D -175.7(7) . . . . ? Br1B C22A C20B Br1D -10.1(6) . . . . ? C24C C22A C20B Br1D 5.4(6) 13_554 . . . ? Br1D C22A C20B Br1D 0.0 . . . . ? C25B C20A C20B C21A -177.0(14) . . . . ? C21A C20A C20B C21A 0.0 . . . . ? C25A C20A C20B C21A 178.4(13) . . . . ? Br1B C20A C20B C21A 12.7(17) . . . . ? Br1A C20A C20B C21A -74.8(51) . . . . ? C25B C20A C20B C22A 165.4(135) . . . . ? C21A C20A C20B C22A -17.7(129) . . . . ? C25A C20A C20B C22A 160.7(141) . . . . ? Br1B C20A C20B C22A -4.9(143) . . . . ? Br1A C20A C20B C22A -92.5(161) . . . . ? C25B C20A C20B Br1B 170.3(16) . . . . ? C21A C20A C20B Br1B -12.7(17) . . . . ? C25A C20A C20B Br1B 165.6(9) . . . . ? Br1B C20A C20B Br1B 0.000(1) . . . . ? Br1A C20A C20B Br1B -87.6(44) . . . . ? C25B C20A C20B C21B 3.8(33) . . . . ? C21A C20A C20B C21B -179.3(33) . . . . ? C25A C20A C20B C21B -0.9(22) . . . . ? Br1B C20A C20B C21B -166.5(20) . . . . ? Br1A C20A C20B C21B 105.9(39) . . . . ? C25B C20A C20B C25B 0.0 . . . . ? C21A C20A C20B C25B 177.0(14) . . . . ? C25A C20A C20B C25B -4.7(14) . . . . ? Br1B C20A C20B C25B -170.3(16) . . . . ? Br1A C20A C20B C25B 102.1(50) . . . . ? C25B C20A C20B C23A 6.6(25) . . . . ? C21A C20A C20B C23A -176.4(28) . . . . ? C25A C20A C20B C23A 2.0(16) . . . . ? Br1B C20A C20B C23A -163.7(16) . . . . ? Br1A C20A C20B C23A 108.8(40) . . . . ? C25B C20A C20B C25A 4.7(14) . . . . ? C21A C20A C20B C25A -178.4(13) . . . . ? C25A C20A C20B C25A 0.0 . . . . ? Br1B C20A C20B C25A -165.6(9) . . . . ? Br1A C20A C20B C25A 106.8(44) . . . . ? C25B C20A C20B C24A 5.3(17) . . . . ? C21A C20A C20B C24A -177.8(18) . . . . ? C25A C20A C20B C24A 0.6(5) . . . . ? Br1B C20A C20B C24A -165.0(9) . . . . ? Br1A C20A C20B C24A 107.4(43) . . . . ? C25B C20A C20B Br1D -179.9(13) . . . . ? C21A C20A C20B Br1D -3.0(15) . . . . ? C25A C20A C20B Br1D 175.4(6) . . . . ? Br1B C20A C20B Br1D 9.8(5) . . . . ? Br1A C20A C20B Br1D -77.8(44) . . . . ? C21A Br1B C20B C21A 0.0 . . . . ? Br1D Br1B C20B C21A 60.8(61) . . . . ? C24C Br1B C20B C21A 76.8(65) 13_554 . . . ? C25C Br1B C20B C21A 63.0(63) 13_554 . . . ? C20A Br1B C20B C21A -84.2(63) . . . . ? C22A Br1B C20B C21A 96.4(65) . . . . ? C25B Br1B C20B C21A -90.1(64) . . . . ? C21A Br1B C20B C22A -96.4(65) . . . . ? Br1D Br1B C20B C22A -35.6(19) . . . . ? C24C Br1B C20B C22A -19.6(9) 13_554 . . . ? C25C Br1B C20B C22A -33.4(17) 13_554 . . . ? C20A Br1B C20B C22A 179.4(17) . . . . ? C22A Br1B C20B C22A 0.0 . . . . ? C25B Br1B C20B C22A 173.5(14) . . . . ? C21A Br1B C20B C20A 84.2(63) . . . . ? Br1D Br1B C20B C20A 144.9(16) . . . . ? C24C Br1B C20B C20A 161.0(14) 13_554 . . . ? C25C Br1B C20B C20A 147.2(20) 13_554 . . . ? C20A Br1B C20B C20A 0.0 . . . . ? C22A Br1B C20B C20A -179.4(17) . . . . ? C25B Br1B C20B C20A -5.9(10) . . . . ? C21A Br1B C20B C21B -103.0(62) . . . . ? Br1D Br1B C20B C21B -42.2(15) . . . . ? C24C Br1B C20B C21B -26.2(10) 13_554 . . . ? C25C Br1B C20B C21B -40.0(17) 13_554 . . . ? C20A Br1B C20B C21B 172.8(10) . . . . ? C22A Br1B C20B C21B -6.6(11) . . . . ? C25B Br1B C20B C21B 166.9(8) . . . . ? C21A Br1B C20B C25B 90.1(64) . . . . ? Br1D Br1B C20B C25B 150.9(13) . . . . ? C24C Br1B C20B C25B 166.9(13) 13_554 . . . ? C25C Br1B C20B C25B 153.1(19) 13_554 . . . ? C20A Br1B C20B C25B 5.9(10) . . . . ? C22A Br1B C20B C25B -173.5(14) . . . . ? C25B Br1B C20B C25B 0.0 . . . . ? C21A Br1B C20B C23A -114.4(63) . . . . ? Br1D Br1B C20B C23A -53.6(22) . . . . ? C24C Br1B C20B C23A -37.6(14) 13_554 . . . ? C25C Br1B C20B C23A -51.4(20) 13_554 . . . ? C20A Br1B C20B C23A 161.4(18) . . . . ? C22A Br1B C20B C23A -18.0(12) . . . . ? C25B Br1B C20B C23A 155.5(19) . . . . ? C21A Br1B C20B C25A 98.6(65) . . . . ? Br1D Br1B C20B C25A 159.3(14) . . . . ? C24C Br1B C20B C25A 175.4(15) 13_554 . . . ? C25C Br1B C20B C25A 161.5(19) 13_554 . . . ? C20A Br1B C20B C25A 14.4(8) . . . . ? C22A Br1B C20B C25A -165.0(16) . . . . ? C25B Br1B C20B C25A 8.5(9) . . . . ? C21A Br1B C20B C24A 154.9(64) . . . . ? Br1D Br1B C20B C24A -144.3(27) . . . . ? C24C Br1B C20B C24A -128.3(35) 13_554 . . . ? C25C Br1B C20B C24A -142.1(33) 13_554 . . . ? C20A Br1B C20B C24A 70.7(33) . . . . ? C22A Br1B C20B C24A -108.7(36) . . . . ? C25B Br1B C20B C24A 64.8(33) . . . . ? C21A Br1B C20B Br1D -60.8(61) . . . . ? Br1D Br1B C20B Br1D 0.000(3) . . . . ? C24C Br1B C20B Br1D 16.0(16) 13_554 . . . ? C25C Br1B C20B Br1D 2.2(14) 13_554 . . . ? C20A Br1B C20B Br1D -144.9(16) . . . . ? C22A Br1B C20B Br1D 35.6(19) . . . . ? C25B Br1B C20B Br1D -150.9(13) . . . . ? C21B C23A C20B C21A 9.9(48) . . . . ? C22B C23A C20B C21A 166.9(31) . . . . ? C24A C23A C20B C21A -175.9(32) . . . . ? C22A C23A C20B C21A 3.1(24) . . . . ? C23B C23A C20B C21A 178.5(32) . . . . ? C21B C23A C20B C22A 6.8(26) . . . . ? C22B C23A C20B C22A 163.8(26) . . . . ? C24A C23A C20B C22A -179.0(8) . . . . ? C22A C23A C20B C22A 0.0 . . . . ? C23B C23A C20B C22A 175.5(11) . . . . ? C21B C23A C20B C20A -176.2(17) . . . . ? C22B C23A C20B C20A -19.2(39) . . . . ? C24A C23A C20B C20A -2.0(16) . . . . ? C22A C23A C20B C20A 177.0(24) . . . . ? C23B C23A C20B C20A -7.5(19) . . . . ? C21B C23A C20B Br1B 29.7(31) . . . . ? C22B C23A C20B Br1B -173.3(22) . . . . ? C24A C23A C20B Br1B -156.1(16) . . . . ? C22A C23A C20B Br1B 22.9(15) . . . . ? C23B C23A C20B Br1B -161.6(13) . . . . ? C21B C23A C20B C21B 0.0 . . . . ? C22B C23A C20B C21B 157.0(48) . . . . ? C24A C23A C20B C21B 174.2(21) . . . . ? C22A C23A C20B C21B -6.8(26) . . . . ? C23B C23A C20B C21B 168.6(24) . . . . ? C21B C23A C20B C25B -172.5(16) . . . . ? C22B C23A C20B C25B -15.5(32) . . . . ? C24A C23A C20B C25B 1.7(8) . . . . ? C22A C23A C20B C25B -179.3(13) . . . . ? C23B C23A C20B C25B -3.9(8) . . . . ? C21B C23A C20B C25A -174.7(19) . . . . ? C22B C23A C20B C25A -17.7(31) . . . . ? C24A C23A C20B C25A -0.5(4) . . . . ? C22A C23A C20B C25A 178.5(12) . . . . ? C23B C23A C20B C25A -6.1(10) . . . . ? C21B C23A C20B C24A -174.2(21) . . . . ? C22B C23A C20B C24A -17.2(29) . . . . ? C24A C23A C20B C24A 0.0 . . . . ? C22A C23A C20B C24A 179.0(8) . . . . ? C23B C23A C20B C24A -5.6(8) . . . . ? C21B C23A C20B Br1D 12.2(26) . . . . ? C22B C23A C20B Br1D 169.2(23) . . . . ? C24A C23A C20B Br1D -173.7(9) . . . . ? C22A C23A C20B Br1D 5.3(9) . . . . ? C23B C23A C20B Br1D -179.2(6) . . . . ? C25B C25A C20B C21A -11.3(38) . . . . ? C24B C25A C20B C21A -169.2(32) . . . . ? C24A C25A C20B C21A 176.9(24) . . . . ? C20A C25A C20B C21A -2.2(17) . . . . ? C23B C25A C20B C21A -177.9(25) . . . . ? C25B C25A C20B C22A 174.0(27) . . . . ? C24B C25A C20B C22A 16.1(33) . . . . ? C24A C25A C20B C22A 2.3(18) . . . . ? C20A C25A C20B C22A -176.8(25) . . . . ? C23B C25A C20B C22A 7.4(20) . . . . ? C25B C25A C20B C20A -9.1(27) . . . . ? C24B C25A C20B C20A -167.0(25) . . . . ? C24A C25A C20B C20A 179.1(7) . . . . ? C20A C25A C20B C20A 0.0 . . . . ? C23B C25A C20B C20A -175.8(10) . . . . ? C25B C25A C20B Br1B -28.2(28) . . . . ? C24B C25A C20B Br1B 173.9(23) . . . . ? C24A C25A C20B Br1B 160.0(11) . . . . ? C20A C25A C20B Br1B -19.0(11) . . . . ? C23B C25A C20B Br1B 165.2(9) . . . . ? C25B C25A C20B C21B 170.5(21) . . . . ? C24B C25A C20B C21B 12.5(27) . . . . ? C24A C25A C20B C21B -1.3(6) . . . . ? C20A C25A C20B C21B 179.6(10) . . . . ? C23B C25A C20B C21B 3.8(9) . . . . ? C25B C25A C20B C25B 0.0 . . . . ? C24B C25A C20B C25B -157.9(48) . . . . ? C24A C25A C20B C25B -171.8(24) . . . . ? C20A C25A C20B C25B 9.1(27) . . . . ? C23B C25A C20B C25B -166.6(29) . . . . ? C25B C25A C20B C23A 172.3(24) . . . . ? C24B C25A C20B C23A 14.4(26) . . . . ? C24A C25A C20B C23A 0.5(4) . . . . ? C20A C25A C20B C23A -178.6(11) . . . . ? C23B C25A C20B C23A 5.7(9) . . . . ? C25B C25A C20B C24A 171.8(24) . . . . ? C24B C25A C20B C24A 13.9(25) . . . . ? C24A C25A C20B C24A 0.0 . . . . ? C20A C25A C20B C24A -179.1(7) . . . . ? C23B C25A C20B C24A 5.2(8) . . . . ? C25B C25A C20B Br1D -17.4(31) . . . . ? C24B C25A C20B Br1D -175.3(20) . . . . ? C24A C25A C20B Br1D 170.8(13) . . . . ? C20A C25A C20B Br1D -8.3(11) . . . . ? C23B C25A C20B Br1D 176.0(9) . . . . ? C23B C24A C20B C21A -139.0(149) . . . . ? C24B C24A C20B C21A -26.8(150) . . . . ? C22B C24A C20B C21A 165.7(148) . . . . ? C25A C24A C20B C21A -19.6(147) . . . . ? C23A C24A C20B C21A 159.7(153) . . . . ? Br1C C24A C20B C21A -110.7(150) . . . . ? C25B C24A C20B C21A -22.3(149) . . . . ? C21B C24A C20B C21A 161.9(149) . . . . ? C23B C24A C20B C22A 62.1(63) . . . . ? C24B C24A C20B C22A 174.3(16) . . . . ? C22B C24A C20B C22A 6.8(15) . . . . ? C25A C24A C20B C22A -178.5(12) . . . . ? C23A C24A C20B C22A 0.8(6) . . . . ? Br1C C24A C20B C22A 90.5(36) . . . . ? C25B C24A C20B C22A 178.8(13) . . . . ? C21B C24A C20B C22A 3.0(13) . . . . ? C23B C24A C20B C20A -120.1(61) . . . . ? C24B C24A C20B C20A -7.9(15) . . . . ? C22B C24A C20B C20A -175.4(11) . . . . ? C25A C24A C20B C20A -0.7(5) . . . . ? C23A C24A C20B C20A 178.6(11) . . . . ? Br1C C24A C20B C20A -91.8(35) . . . . ? C25B C24A C20B C20A -3.4(11) . . . . ? C21B C24A C20B C20A -179.2(9) . . . . ? C23B C24A C20B Br1B 170.1(51) . . . . ? C24B C24A C20B Br1B -77.6(36) . . . . ? C22B C24A C20B Br1B 114.9(32) . . . . ? C25A C24A C20B Br1B -70.4(33) . . . . ? C23A C24A C20B Br1B 108.8(34) . . . . ? Br1C C24A C20B Br1B -161.5(34) . . . . ? C25B C24A C20B Br1B -73.1(34) . . . . ? C21B C24A C20B Br1B 111.0(33) . . . . ? C23B C24A C20B C21B 59.1(61) . . . . ? C24B C24A C20B C21B 171.3(13) . . . . ? C22B C24A C20B C21B 3.8(6) . . . . ? C25A C24A C20B C21B 178.5(6) . . . . ? C23A C24A C20B C21B -2.2(8) . . . . ? Br1C C24A C20B C21B 87.5(35) . . . . ? C25B C24A C20B C21B 175.8(6) . . . . ? C21B C24A C20B C21B 0.0 . . . . ? C23B C24A C20B C25B -116.7(64) . . . . ? C24B C24A C20B C25B -4.5(7) . . . . ? C22B C24A C20B C25B -172.0(12) . . . . ? C25A C24A C20B C25B 2.7(8) . . . . ? C23A C24A C20B C25B -178.0(9) . . . . ? Br1C C24A C20B C25B -88.4(35) . . . . ? C25B C24A C20B C25B 0.0 . . . . ? C21B C24A C20B C25B -175.8(6) . . . . ? C23B C24A C20B C23A 61.3(62) . . . . ? C24B C24A C20B C23A 173.5(13) . . . . ? C22B C24A C20B C23A 6.0(11) . . . . ? C25A C24A C20B C23A -179.3(6) . . . . ? C23A C24A C20B C23A 0.0 . . . . ? Br1C C24A C20B C23A 89.7(35) . . . . ? C25B C24A C20B C23A 178.0(9) . . . . ? C21B C24A C20B C23A 2.2(8) . . . . ? C23B C24A C20B C25A -119.4(61) . . . . ? C24B C24A C20B C25A -7.2(13) . . . . ? C22B C24A C20B C25A -174.7(9) . . . . ? C25A C24A C20B C25A 0.0 . . . . ? C23A C24A C20B C25A 179.3(6) . . . . ? Br1C C24A C20B C25A -91.1(35) . . . . ? C25B C24A C20B C25A -2.7(8) . . . . ? C21B C24A C20B C25A -178.5(6) . . . . ? C23B C24A C20B Br1D 91.0(75) . . . . ? C24B C24A C20B Br1D -156.7(35) . . . . ? C22B C24A C20B Br1D 35.8(45) . . . . ? C25A C24A C20B Br1D -149.5(41) . . . . ? C23A C24A C20B Br1D 29.7(38) . . . . ? Br1C C24A C20B Br1D 119.4(42) . . . . ? C25B C24A C20B Br1D -152.2(39) . . . . ? C21B C24A C20B Br1D 31.9(42) . . . . ? C25C Br1D C20B C21A -56.2(71) 13_554 . . . ? C24C Br1D C20B C21A 159.8(69) 13_554 . . . ? Br1B Br1D C20B C21A -46.3(61) . . . . ? C21A Br1D C20B C21A 0.0 . . . . ? C20C Br1D C20B C21A -158.8(141) 13_554 . . . ? C23C Br1D C20B C21A 157.2(65) 13_554 . . . ? C22A Br1D C20B C21A 170.6(71) . . . . ? C25C Br1D C20B C22A 133.3(66) 13_554 . . . ? C24C Br1D C20B C22A -10.8(12) 13_554 . . . ? Br1B Br1D C20B C22A 143.1(20) . . . . ? C21A Br1D C20B C22A -170.6(71) . . . . ? C20C Br1D C20B C22A 30.6(108) 13_554 . . . ? C23C Br1D C20B C22A -13.3(9) 13_554 . . . ? C22A Br1D C20B C22A 0.0 . . . . ? C25C Br1D C20B C20A -45.0(58) 13_554 . . . ? C24C Br1D C20B C20A 170.9(20) 13_554 . . . ? Br1B Br1D C20B C20A -35.1(16) . . . . ? C21A Br1D C20B C20A 11.1(54) . . . . ? C20C Br1D C20B C20A -147.7(114) 13_554 . . . ? C23C Br1D C20B C20A 168.4(14) 13_554 . . . ? C22A Br1D C20B C20A -178.3(18) . . . . ? C25C Br1D C20B Br1B -9.9(55) 13_554 . . . ? C24C Br1D C20B Br1B -154.0(24) 13_554 . . . ? Br1B Br1D C20B Br1B 0.000(5) . . . . ? C21A Br1D C20B Br1B 46.3(61) . . . . ? C20C Br1D C20B Br1B -112.6(116) 13_554 . . . ? C23C Br1D C20B Br1B -156.5(19) 13_554 . . . ? C22A Br1D C20B Br1B -143.1(20) . . . . ? C25C Br1D C20B C21B 133.2(61) 13_554 . . . ? C24C Br1D C20B C21B -10.9(15) 13_554 . . . ? Br1B Br1D C20B C21B 143.1(15) . . . . ? C21A Br1D C20B C21B -170.6(62) . . . . ? C20C Br1D C20B C21B 30.5(112) 13_554 . . . ? C23C Br1D C20B C21B -13.4(8) 13_554 . . . ? C22A Br1D C20B C21B -0.1(11) . . . . ? C25C Br1D C20B C25B -45.1(57) 13_554 . . . ? C24C Br1D C20B C25B 170.9(21) 13_554 . . . ? Br1B Br1D C20B C25B -35.2(15) . . . . ? C21A Br1D C20B C25B 11.1(60) . . . . ? C20C Br1D C20B C25B -147.7(117) 13_554 . . . ? C23C Br1D C20B C25B 168.3(14) 13_554 . . . ? C22A Br1D C20B C25B -178.3(15) . . . . ? C25C Br1D C20B C23A 128.9(65) 13_554 . . . ? C24C Br1D C20B C23A -15.2(11) 13_554 . . . ? Br1B Br1D C20B C23A 138.8(19) . . . . ? C21A Br1D C20B C23A -174.9(66) . . . . ? C20C Br1D C20B C23A 26.2(108) 13_554 . . . ? C23C Br1D C20B C23A -17.7(7) 13_554 . . . ? C22A Br1D C20B C23A -4.4(7) . . . . ? C25C Br1D C20B C25A -38.7(58) 13_554 . . . ? C24C Br1D C20B C25A 177.2(24) 13_554 . . . ? Br1B Br1D C20B C25A -28.8(18) . . . . ? C21A Br1D C20B C25A 17.4(59) . . . . ? C20C Br1D C20B C25A -141.4(115) 13_554 . . . ? C23C Br1D C20B C25A 174.7(17) 13_554 . . . ? C22A Br1D C20B C25A -172.0(19) . . . . ? C25C Br1D C20B C24A 103.5(81) 13_554 . . . ? C24C Br1D C20B C24A -40.6(33) 13_554 . . . ? Br1B Br1D C20B C24A 113.4(44) . . . . ? C21A Br1D C20B C24A 159.7(78) . . . . ? C20C Br1D C20B C24A 0.8(103) 13_554 . . . ? C23C Br1D C20B C24A -43.1(36) 13_554 . . . ? C22A Br1D C20B C24A -29.8(37) . . . . ? C22B C23A C21B C22A -167.5(56) . . . . ? C24A C23A C21B C22A -42.9(130) . . . . ? C22A C23A C21B C22A 0.0 . . . . ? C20B C23A C21B C22A -35.8(109) . . . . ? C23B C23A C21B C22A -56.4(141) . . . . ? C22B C23A C21B C20B -131.7(72) . . . . ? C24A C23A C21B C20B -7.1(25) . . . . ? C22A C23A C21B C20B 35.8(109) . . . . ? C20B C23A C21B C20B 0.0 . . . . ? C23B C23A C21B C20B -20.5(42) . . . . ? C22B C23A C21B C22B 0.0 . . . . ? C24A C23A C21B C22B 124.6(90) . . . . ? C22A C23A C21B C22B 167.5(56) . . . . ? C20B C23A C21B C22B 131.7(72) . . . . ? C23B C23A C21B C22B 111.2(102) . . . . ? C22B C23A C21B C24A -124.6(90) . . . . ? C24A C23A C21B C24A 0.0 . . . . ? C22A C23A C21B C24A 42.9(130) . . . . ? C20B C23A C21B C24A 7.1(25) . . . . ? C23B C23A C21B C24A -13.5(21) . . . . ? C22B C23A C21B C21A -134.8(64) . . . . ? C24A C23A C21B C21A -10.2(38) . . . . ? C22A C23A C21B C21A 32.7(96) . . . . ? C20B C23A C21B C21A -3.1(15) . . . . ? C23B C23A C21B C21A -23.6(54) . . . . ? C20B C22A C21B C23A 40.7(125) . . . . ? C21A C22A C21B C23A 42.3(128) . . . . ? C23A C22A C21B C23A 0.0 . . . . ? Br1B C22A C21B C23A 28.4(142) . . . . ? C24C C22A C21B C23A -169.2(68) 13_554 . . . ? Br1D C22A C21B C23A 40.3(201) . . . . ? C20B C22A C21B C20B 0.0 . . . . ? C21A C22A C21B C20B 1.6(7) . . . . ? C23A C22A C21B C20B -40.7(125) . . . . ? Br1B C22A C21B C20B -12.4(18) . . . . ? C24C C22A C21B C20B 150.1(105) 13_554 . . . ? Br1D C22A C21B C20B -0.4(84) . . . . ? C20B C22A C21B C22B 14.7(227) . . . . ? C21A C22A C21B C22B 16.3(229) . . . . ? C23A C22A C21B C22B -26.1(127) . . . . ? Br1B C22A C21B C22B 2.3(245) . . . . ? C24C C22A C21B C22B 164.7(143) 13_554 . . . ? Br1D C22A C21B C22B 14.2(309) . . . . ? C20B C22A C21B C24A 7.1(30) . . . . ? C21A C22A C21B C24A 8.7(33) . . . . ? C23A C22A C21B C24A -33.6(99) . . . . ? Br1B C22A C21B C24A -5.3(47) . . . . ? C24C C22A C21B C24A 157.2(82) 13_554 . . . ? Br1D C22A C21B C24A 6.7(112) . . . . ? C20B C22A C21B C21A -1.6(7) . . . . ? C21A C22A C21B C21A 0.0 . . . . ? C23A C22A C21B C21A -42.3(128) . . . . ? Br1B C22A C21B C21A -14.0(18) . . . . ? C24C C22A C21B C21A 148.5(106) 13_554 . . . ? Br1D C22A C21B C21A -2.0(82) . . . . ? C21A C20B C21B C23A -173.0(34) . . . . ? C22A C20B C21B C23A -170.0(38) . . . . ? C20A C20B C21B C23A 6.2(27) . . . . ? Br1B C20B C21B C23A -157.9(24) . . . . ? C25B C20B C21B C23A 8.5(18) . . . . ? C23A C20B C21B C23A 0.0 . . . . ? C25A C20B C21B C23A 5.5(19) . . . . ? C24A C20B C21B C23A 4.5(16) . . . . ? Br1D C20B C21B C23A -169.9(21) . . . . ? C21A C20B C21B C22A -2.9(12) . . . . ? C22A C20B C21B C22A 0.0 . . . . ? C20A C20B C21B C22A 176.2(35) . . . . ? Br1B C20B C21B C22A 12.1(20) . . . . ? C25B C20B C21B C22A 178.6(23) . . . . ? C23A C20B C21B C22A 170.0(38) . . . . ? C25A C20B C21B C22A 175.5(22) . . . . ? C24A C20B C21B C22A 174.5(23) . . . . ? Br1D C20B C21B C22A 0.1(20) . . . . ? C21A C20B C21B C22B 178.5(22) . . . . ? C22A C20B C21B C22B -178.6(23) . . . . ? C20A C20B C21B C22B -2.4(21) . . . . ? Br1B C20B C21B C22B -166.4(9) . . . . ? C25B C20B C21B C22B 0.0 . . . . ? C23A C20B C21B C22B -8.5(18) . . . . ? C25A C20B C21B C22B -3.1(7) . . . . ? C24A C20B C21B C22B -4.1(6) . . . . ? Br1D C20B C21B C22B -178.5(5) . . . . ? C21A C20B C21B C24A -177.4(22) . . . . ? C22A C20B C21B C24A -174.5(23) . . . . ? C20A C20B C21B C24A 1.7(20) . . . . ? Br1B C20B C21B C24A -162.4(11) . . . . ? C25B C20B C21B C24A 4.1(6) . . . . ? C23A C20B C21B C24A -4.5(16) . . . . ? C25A C20B C21B C24A 1.0(4) . . . . ? C24A C20B C21B C24A 0.0 . . . . ? Br1D C20B C21B C24A -174.4(8) . . . . ? C21A C20B C21B C21A 0.0 . . . . ? C22A C20B C21B C21A 2.9(12) . . . . ? C20A C20B C21B C21A 179.1(1000) . . . . ? Br1B C20B C21B C21A 15.0(21) . . . . ? C25B C20B C21B C21A -178.5(23) . . . . ? C23A C20B C21B C21A 173.0(34) . . . . ? C25A C20B C21B C21A 178.4(24) . . . . ? C24A C20B C21B C21A 177.4(22) . . . . ? Br1D C20B C21B C21A 3.0(20) . . . . ? C23B C24A C21B C23A 23.2(37) . . . . ? C24B C24A C21B C23A 174.1(26) . . . . ? C22B C24A C21B C23A 11.7(26) . . . . ? C25A C24A C21B C23A -174.7(20) . . . . ? C23A C24A C21B C23A 0.0 . . . . ? Br1C C24A C21B C23A 28.4(31) . . . . ? C25B C24A C21B C23A -176.2(23) . . . . ? C20B C24A C21B C23A -173.3(24) . . . . ? C23B C24A C21B C22A -169.5(31) . . . . ? C24B C24A C21B C22A -18.5(34) . . . . ? C22B C24A C21B C22A 179.1(25) . . . . ? C25A C24A C21B C22A -7.3(28) . . . . ? C23A C24A C21B C22A 167.3(48) . . . . ? Br1C C24A C21B C22A -164.3(26) . . . . ? C25B C24A C21B C22A -8.8(26) . . . . ? C20B C24A C21B C22A -6.0(25) . . . . ? C23B C24A C21B C20B -163.5(24) . . . . ? C24B C24A C21B C20B -12.5(18) . . . . ? C22B C24A C21B C20B -174.9(7) . . . . ? C25A C24A C21B C20B -1.3(6) . . . . ? C23A C24A C21B C20B 173.3(24) . . . . ? Br1C C24A C21B C20B -158.3(15) . . . . ? C25B C24A C21B C20B -2.8(4) . . . . ? C20B C24A C21B C20B 0.0 . . . . ? C23B C24A C21B C22B 11.4(16) . . . . ? C24B C24A C21B C22B 162.4(25) . . . . ? C22B C24A C21B C22B 0.0 . . . . ? C25A C24A C21B C22B 173.6(10) . . . . ? C23A C24A C21B C22B -11.7(26) . . . . ? Br1C C24A C21B C22B 16.7(9) . . . . ? C25B C24A C21B C22B 172.1(12) . . . . ? C20B C24A C21B C22B 174.9(7) . . . . ? C23B C24A C21B C21A -164.3(24) . . . . ? C24B C24A C21B C21A -13.4(20) . . . . ? C22B C24A C21B C21A -175.8(10) . . . . ? C25A C24A C21B C21A -2.2(8) . . . . ? C23A C24A C21B C21A 172.5(29) . . . . ? Br1C C24A C21B C21A -159.1(16) . . . . ? C25B C24A C21B C21A -3.7(9) . . . . ? C20B C24A C21B C21A -0.9(7) . . . . ? Br1B C21A C21B C23A -131.3(39) . . . . ? C20B C21A C21B C23A 8.8(42) . . . . ? C22A C21A C21B C23A -167.2(48) . . . . ? C20A C21A C21B C23A 8.4(32) . . . . ? Br1D C21A C21B C23A -166.4(25) . . . . ? C24C C21A C21B C23A -173.0(32) 13_554 . . . ? C25B C21A C21B C23A 9.8(30) . . . . ? Br1B C21A C21B C22A 35.9(49) . . . . ? C20B C21A C21B C22A 176.0(17) . . . . ? C22A C21A C21B C22A 0.0 . . . . ? C20A C21A C21B C22A 175.6(17) . . . . ? Br1D C21A C21B C22A 0.8(30) . . . . ? C24C C21A C21B C22A -5.8(22) 13_554 . . . ? C25B C21A C21B C22A 177.0(20) . . . . ? Br1B C21A C21B C20B -140.1(52) . . . . ? C20B C21A C21B C20B 0.0 . . . . ? C22A C21A C21B C20B -176.0(17) . . . . ? C20A C21A C21B C20B -0.4(17) . . . . ? Br1D C21A C21B C20B -175.2(32) . . . . ? C24C C21A C21B C20B 178.2(24) 13_554 . . . ? C25B C21A C21B C20B 1.0(15) . . . . ? Br1B C21A C21B C22B -142.1(31) . . . . ? C20B C21A C21B C22B -2.0(30) . . . . ? C22A C21A C21B C22B -177.9(31) . . . . ? C20A C21A C21B C22B -2.3(16) . . . . ? Br1D C21A C21B C22B -177.2(7) . . . . ? C24C C21A C21B C22B 176.3(15) 13_554 . . . ? C25B C21A C21B C22B -1.0(15) . . . . ? Br1B C21A C21B C24A -137.6(37) . . . . ? C20B C21A C21B C24A 2.5(22) . . . . ? C22A C21A C21B C24A -173.4(25) . . . . ? C20A C21A C21B C24A 2.2(8) . . . . ? Br1D C21A C21B C24A -172.7(14) . . . . ? C24C C21A C21B C24A -179.2(14) 13_554 . . . ? C25B C21A C21B C24A 3.5(8) . . . . ? C21B C23A C22B C24A 132.9(76) . . . . ? C24A C23A C22B C24A 0.0 . . . . ? C22A C23A C22B C24A 124.2(61) . . . . ? C20B C23A C22B C24A 18.6(31) . . . . ? C23B C23A C22B C24A 1.8(8) . . . . ? C21B C23A C22B C23B 131.1(73) . . . . ? C24A C23A C22B C23B -1.8(8) . . . . ? C22A C23A C22B C23B 122.4(61) . . . . ? C20B C23A C22B C23B 16.8(35) . . . . ? C23B C23A C22B C23B 0.0 . . . . ? C21B C23A C22B C21B 0.0 . . . . ? C24A C23A C22B C21B -132.9(76) . . . . ? C22A C23A C22B C21B -8.7(33) . . . . ? C20B C23A C22B C21B -114.3(97) . . . . ? C23B C23A C22B C21B -131.1(73) . . . . ? C21B C23A C22B Br1C 127.1(69) . . . . ? C24A C23A C22B Br1C -5.8(12) . . . . ? C22A C23A C22B Br1C 118.4(58) . . . . ? C20B C23A C22B Br1C 12.8(42) . . . . ? C23B C23A C22B Br1C -4.0(9) . . . . ? C23B C24A C22B C23A -177.1(13) . . . . ? C24B C24A C22B C23A -124.4(44) . . . . ? C25A C24A C22B C23A -19.5(32) . . . . ? C23A C24A C22B C23A 0.0 . . . . ? Br1C C24A C22B C23A -174.4(12) . . . . ? C25B C24A C22B C23A -16.8(25) . . . . ? C21B C24A C22B C23A -6.1(13) . . . . ? C20B C24A C22B C23A -9.5(16) . . . . ? C23B C24A C22B C23B 0.0 . . . . ? C24B C24A C22B C23B 52.7(38) . . . . ? C25A C24A C22B C23B 157.6(32) . . . . ? C23A C24A C22B C23B 177.1(13) . . . . ? Br1C C24A C22B C23B 2.7(11) . . . . ? C25B C24A C22B C23B 160.3(28) . . . . ? C21B C24A C22B C23B 171.0(13) . . . . ? C20B C24A C22B C23B 167.7(18) . . . . ? C23B C24A C22B C21B -171.0(13) . . . . ? C24B C24A C22B C21B -118.4(47) . . . . ? C25A C24A C22B C21B -13.4(20) . . . . ? C23A C24A C22B C21B 6.1(13) . . . . ? Br1C C24A C22B C21B -168.4(7) . . . . ? C25B C24A C22B C21B -10.8(16) . . . . ? C21B C24A C22B C21B 0.0 . . . . ? C20B C24A C22B C21B -3.4(5) . . . . ? C23B C24A C22B Br1C -2.7(11) . . . . ? C24B C24A C22B Br1C 50.0(44) . . . . ? C25A C24A C22B Br1C 155.0(25) . . . . ? C23A C24A C22B Br1C 174.4(12) . . . . ? Br1C C24A C22B Br1C 0.0 . . . . ? C25B C24A C22B Br1C 157.6(20) . . . . ? C21B C24A C22B Br1C 168.4(7) . . . . ? C20B C24A C22B Br1C 165.0(10) . . . . ? C23A C21B C22B C23A 0.0 . . . . ? C22A C21B C22B C23A 38.3(179) . . . . ? C20B C21B C22B C23A 52.2(78) . . . . ? C24A C21B C22B C23A 46.5(75) . . . . ? C21A C21B C22B C23A 52.9(76) . . . . ? C23A C21B C22B C24A -46.5(75) . . . . ? C22A C21B C22B C24A -8.2(216) . . . . ? C20B C21B C22B C24A 5.7(8) . . . . ? C24A C21B C22B C24A 0.0 . . . . ? C21A C21B C22B C24A 6.4(15) . . . . ? C23A C21B C22B C23B -52.2(79) . . . . ? C22A C21B C22B C23B -13.9(215) . . . . ? C20B C21B C22B C23B 0.0 . . . . ? C24A C21B C22B C23B -5.7(8) . . . . ? C21A C21B C22B C23B 0.7(11) . . . . ? C23A C21B C22B Br1C -59.5(79) . . . . ? C22A C21B C22B Br1C -21.2(217) . . . . ? C20B C21B C22B Br1C -7.3(7) . . . . ? C24A C21B C22B Br1C -13.0(8) . . . . ? C21A C21B C22B Br1C -6.6(14) . . . . ? C23B Br1C C22B C23A 12.4(29) . . . . ? C24A Br1C C22B C23A 7.4(16) . . . . ? C24B Br1C C22B C23A 0.5(21) . . . . ? C23B Br1C C22B C24A 5.0(20) . . . . ? C24A Br1C C22B C24A 0.0 . . . . ? C24B Br1C C22B C24A -6.8(11) . . . . ? C23B Br1C C22B C23B 0.0 . . . . ? C24A Br1C C22B C23B -5.0(20) . . . . ? C24B Br1C C22B C23B -11.8(11) . . . . ? C23B Br1C C22B C21B 21.9(21) . . . . ? C24A Br1C C22B C21B 16.9(10) . . . . ? C24B Br1C C22B C21B 10.1(10) . . . . ? C24A Br1C C23B C24A 0.0 . . . . ? C24B Br1C C23B C24A 9.3(85) . . . . ? C22B Br1C C23B C24A -154.7(98) . . . . ? C24A Br1C C23B C22B 154.7(98) . . . . ? C24B Br1C C23B C22B 164.1(15) . . . . ? C22B Br1C C23B C22B 0.0 . . . . ? C24A Br1C C23B C24B -9.3(85) . . . . ? C24B Br1C C23B C24B 0.0 . . . . ? C22B Br1C C23B C24B -164.1(15) . . . . ? C24A Br1C C23B C23A 147.1(111) . . . . ? C24B Br1C C23B C23A 156.5(30) . . . . ? C22B Br1C C23B C23A -7.6(17) . . . . ? C24A Br1C C23B C25A -6.9(74) . . . . ? C24B Br1C C23B C25A 2.5(12) . . . . ? C22B Br1C C23B C25A -161.6(26) . . . . ? C24B C24A C23B Br1C -10.7(98) . . . . ? C22B C24A C23B Br1C 158.4(85) . . . . ? C25A C24A C23B Br1C -9.1(98) . . . . ? C23A C24A C23B Br1C 156.7(81) . . . . ? Br1C C24A C23B Br1C 0.000(8) . . . . ? C25B C24A C23B Br1C 2.2(113) . . . . ? C21B C24A C23B Br1C 149.7(76) . . . . ? C20B C24A C23B Br1C 102.1(90) . . . . ? C24B C24A C23B C22B -169.1(16) . . . . ? C22B C24A C23B C22B 0.0 . . . . ? C25A C24A C23B C22B -167.5(18) . . . . ? C23A C24A C23B C22B -1.7(8) . . . . ? Br1C C24A C23B C22B -158.4(85) . . . . ? C25B C24A C23B C22B -156.2(33) . . . . ? C21B C24A C23B C22B -8.7(12) . . . . ? C20B C24A C23B C22B -56.3(57) . . . . ? C24B C24A C23B C24B 0.0 . . . . ? C22B C24A C23B C24B 169.1(16) . . . . ? C25A C24A C23B C24B 1.6(7) . . . . ? C23A C24A C23B C24B 167.4(21) . . . . ? Br1C C24A C23B C24B 10.7(98) . . . . ? C25B C24A C23B C24B 12.9(18) . . . . ? C21B C24A C23B C24B 160.4(28) . . . . ? C20B C24A C23B C24B 112.8(67) . . . . ? C24B C24A C23B C23A -167.4(21) . . . . ? C22B C24A C23B C23A 1.7(8) . . . . ? C25A C24A C23B C23A -165.8(21) . . . . ? C23A C24A C23B C23A 0.0 . . . . ? Br1C C24A C23B C23A -156.7(81) . . . . ? C25B C24A C23B C23A -154.4(37) . . . . ? C21B C24A C23B C23A -7.0(11) . . . . ? C20B C24A C23B C23A -54.6(55) . . . . ? C24B C24A C23B C25A -1.6(7) . . . . ? C22B C24A C23B C25A 167.5(18) . . . . ? C25A C24A C23B C25A 0.0 . . . . ? C23A C24A C23B C25A 165.8(21) . . . . ? Br1C C24A C23B C25A 9.1(98) . . . . ? C25B C24A C23B C25A 11.3(18) . . . . ? C21B C24A C23B C25A 158.8(30) . . . . ? C20B C24A C23B C25A 111.2(67) . . . . ? C23A C22B C23B Br1C -169.9(24) . . . . ? C24A C22B C23B Br1C -173.0(28) . . . . ? C21B C22B C23B Br1C -162.7(17) . . . . ? Br1C C22B C23B Br1C 0.0 . . . . ? C23A C22B C23B C24A 3.1(15) . . . . ? C24A C22B C23B C24A 0.0 . . . . ? C21B C22B C23B C24A 10.3(15) . . . . ? Br1C C22B C23B C24A 173.0(28) . . . . ? C23A C22B C23B C24B -7.2(15) . . . . ? C24A C22B C23B C24B -10.3(15) . . . . ? C21B C22B C23B C24B 0.0 . . . . ? Br1C C22B C23B C24B 162.7(17) . . . . ? C23A C22B C23B C23A 0.0 . . . . ? C24A C22B C23B C23A -3.1(15) . . . . ? C21B C22B C23B C23A 7.2(15) . . . . ? Br1C C22B C23B C23A 169.9(24) . . . . ? C23A C22B C23B C25A -4.3(16) . . . . ? C24A C22B C23B C25A -7.5(11) . . . . ? C21B C22B C23B C25A 2.9(6) . . . . ? Br1C C22B C23B C25A 165.5(21) . . . . ? C21B C23A C23B Br1C -138.8(39) . . . . ? C22B C23A C23B Br1C 16.0(37) . . . . ? C24A C23A C23B Br1C -168.2(41) . . . . ? C22A C23A C23B Br1C -149.1(25) . . . . ? C20B C23A C23B Br1C -153.9(27) . . . . ? C21B C23A C23B C24A 29.4(45) . . . . ? C22B C23A C23B C24A -175.8(19) . . . . ? C24A C23A C23B C24A 0.0 . . . . ? C22A C23A C23B C24A 19.1(29) . . . . ? C20B C23A C23B C24A 14.3(21) . . . . ? C21B C23A C23B C22B -154.8(52) . . . . ? C22B C23A C23B C22B 0.0 . . . . ? C24A C23A C23B C22B 175.8(19) . . . . ? C22A C23A C23B C22B -165.1(24) . . . . ? C20B C23A C23B C22B -169.9(21) . . . . ? C21B C23A C23B C24B 18.9(39) . . . . ? C22B C23A C23B C24B 173.7(13) . . . . ? C24A C23A C23B C24B -10.5(17) . . . . ? C22A C23A C23B C24B 8.6(14) . . . . ? C20B C23A C23B C24B 3.8(8) . . . . ? C21B C23A C23B C25A 20.9(38) . . . . ? C22B C23A C23B C25A 175.7(16) . . . . ? C24A C23A C23B C25A -8.5(13) . . . . ? C22A C23A C23B C25A 10.6(16) . . . . ? C20B C23A C23B C25A 5.8(9) . . . . ? C25B C25A C23B Br1C 150.6(23) . . . . ? C24B C25A C23B Br1C -7.0(35) . . . . ? C24A C25A C23B Br1C 177.0(33) . . . . ? C20A C25A C23B Br1C 157.2(17) . . . . ? C20B C25A C23B Br1C 161.6(17) . . . . ? C25B C25A C23B C24A -26.3(43) . . . . ? C24B C25A C23B C24A 176.0(17) . . . . ? C24A C25A C23B C24A 0.0 . . . . ? C20A C25A C23B C24A -19.8(30) . . . . ? C20B C25A C23B C24A -15.4(22) . . . . ? C25B C25A C23B C22B -14.8(32) . . . . ? C24B C25A C23B C22B -172.4(17) . . . . ? C24A C25A C23B C22B 11.6(17) . . . . ? C20A C25A C23B C22B -8.2(16) . . . . ? C20B C25A C23B C22B -3.8(8) . . . . ? C25B C25A C23B C24B 157.7(48) . . . . ? C24B C25A C23B C24B 0.0 . . . . ? C24A C25A C23B C24B -176.0(17) . . . . ? C20A C25A C23B C24B 164.2(31) . . . . ? C20B C25A C23B C24B 168.6(25) . . . . ? C25B C25A C23B C23A -16.4(31) . . . . ? C24B C25A C23B C23A -174.1(20) . . . . ? C24A C25A C23B C23A 9.9(15) . . . . ? C20A C25A C23B C23A -9.9(15) . . . . ? C20B C25A C23B C23A -5.4(9) . . . . ? C25B C25A C24B C24A -60.9(86) . . . . ? C24A C25A C24B C24A 0.0 . . . . ? C20A C25A C24B C24A -68.7(73) . . . . ? C20B C25A C24B C24A -16.5(30) . . . . ? C23B C25A C24B C24A -1.6(7) . . . . ? C25B C25A C24B C25B 0.0 . . . . ? C24A C25A C24B C25B 60.9(86) . . . . ? C20A C25A C24B C25B -7.8(28) . . . . ? C20B C25A C24B C25B 44.4(63) . . . . ? C23B C25A C24B C25B 59.3(89) . . . . ? C25B C25A C24B C23B -59.3(89) . . . . ? C24A C25A C24B C23B 1.6(7) . . . . ? C20A C25A C24B C23B -67.1(74) . . . . ? C20B C25A C24B C23B -14.9(32) . . . . ? C23B C25A C24B C23B 0.0 . . . . ? C25B C25A C24B Br1C -55.2(105) . . . . ? C24A C25A C24B Br1C 5.7(24) . . . . ? C20A C25A C24B Br1C -63.0(91) . . . . ? C20B C25A C24B Br1C -10.7(52) . . . . ? C23B C25A C24B Br1C 4.1(21) . . . . ? C23B C24A C24B C25A 177.6(10) . . . . ? C22B C24A C24B C25A 125.9(39) . . . . ? C25A C24A C24B C25A 0.0 . . . . ? C23A C24A C24B C25A 23.4(43) . . . . ? Br1C C24A C24B C25A 176.3(16) . . . . ? C25B C24A C24B C25A 7.6(16) . . . . ? C21B C24A C24B C25A 19.8(32) . . . . ? C20B C24A C24B C25A 11.4(21) . . . . ? C23B C24A C24B C25B 170.1(14) . . . . ? C22B C24A C24B C25B 118.3(47) . . . . ? C25A C24A C24B C25B -7.6(16) . . . . ? C23A C24A C24B C25B 15.8(29) . . . . ? Br1C C24A C24B C25B 168.7(7) . . . . ? C25B C24A C24B C25B 0.0 . . . . ? C21B C24A C24B C25B 12.2(17) . . . . ? C20B C24A C24B C25B 3.8(6) . . . . ? C23B C24A C24B C23B 0.0 . . . . ? C22B C24A C24B C23B -51.7(37) . . . . ? C25A C24A C24B C23B -177.6(10) . . . . ? C23A C24A C24B C23B -154.3(41) . . . . ? Br1C C24A C24B C23B -1.4(13) . . . . ? C25B C24A C24B C23B -170.1(14) . . . . ? C21B C24A C24B C23B -157.9(32) . . . . ? C20B C24A C24B C23B -166.2(20) . . . . ? C23B C24A C24B Br1C 1.4(13) . . . . ? C22B C24A C24B Br1C -50.4(45) . . . . ? C25A C24A C24B Br1C -176.3(16) . . . . ? C23A C24A C24B Br1C -152.9(31) . . . . ? Br1C C24A C24B Br1C 0.0 . . . . ? C25B C24A C24B Br1C -168.7(7) . . . . ? C21B C24A C24B Br1C -156.5(21) . . . . ? C20B C24A C24B Br1C -164.9(11) . . . . ? Br1C C23B C24B C25A 174.2(29) . . . . ? C24A C23B C24B C25A -2.9(12) . . . . ? C22B C23B C24B C25A 8.6(19) . . . . ? C23A C23B C24B C25A 5.9(19) . . . . ? C25A C23B C24B C25A 0.0 . . . . ? Br1C C23B C24B C24A 177.1(27) . . . . ? C24A C23B C24B C24A 0.0 . . . . ? C22B C23B C24B C24A 11.5(17) . . . . ? C23A C23B C24B C24A 8.7(14) . . . . ? C25A C23B C24B C24A 2.9(12) . . . . ? Br1C C23B C24B C25B 165.6(15) . . . . ? C24A C23B C24B C25B -11.5(17) . . . . ? C22B C23B C24B C25B 0.0 . . . . ? C23A C23B C24B C25B -2.7(6) . . . . ? C25A C23B C24B C25B -8.6(19) . . . . ? Br1C C23B C24B Br1C 0.000(1) . . . . ? C24A C23B C24B Br1C -177.1(27) . . . . ? C22B C23B C24B Br1C -165.6(15) . . . . ? C23A C23B C24B Br1C -168.3(16) . . . . ? C25A C23B C24B Br1C -174.2(29) . . . . ? C23B Br1C C24B C25A -8.8(45) . . . . ? C24A Br1C C24B C25A -6.9(29) . . . . ? C22B Br1C C24B C25A 0.2(37) . . . . ? C23B Br1C C24B C24A -2.0(18) . . . . ? C24A Br1C C24B C24A 0.0 . . . . ? C22B Br1C C24B C24A 7.1(11) . . . . ? C23B Br1C C24B C25B -20.3(20) . . . . ? C24A Br1C C24B C25B -18.4(11) . . . . ? C22B Br1C C24B C25B -11.3(11) . . . . ? C23B Br1C C24B C23B 0.0 . . . . ? C24A Br1C C24B C23B 2.0(18) . . . . ? C22B Br1C C24B C23B 9.1(9) . . . . ? C24B C25A C25B C20A -169.3(43) . . . . ? C24A C25A C25B C20A 138.9(96) . . . . ? C20A C25A C25B C20A 0.0 . . . . ? C20B C25A C25B C20A 130.2(117) . . . . ? C23B C25A C25B C20A 148.2(85) . . . . ? C24B C25A C25B C24B 0.0 . . . . ? C24A C25A C25B C24B -51.8(72) . . . . ? C20A C25A C25B C24B 169.3(43) . . . . ? C20B C25A C25B C24B -60.5(90) . . . . ? C23B C25A C25B C24B -42.6(60) . . . . ? C24B C25A C25B C20B 60.5(90) . . . . ? C24A C25A C25B C20B 8.7(26) . . . . ? C20A C25A C25B C20B -130.2(116) . . . . ? C20B C25A C25B C20B 0.0 . . . . ? C23B C25A C25B C20B 17.9(39) . . . . ? C24B C25A C25B C24A 51.8(72) . . . . ? C24A C25A C25B C24A 0.0 . . . . ? C20A C25A C25B C24A -138.9(96) . . . . ? C20B C25A C25B C24A -8.7(26) . . . . ? C23B C25A C25B C24A 9.2(15) . . . . ? C24B C25A C25B C21A 66.9(102) . . . . ? C24A C25A C25B C21A 15.1(44) . . . . ? C20A C25A C25B C21A -123.8(131) . . . . ? C20B C25A C25B C21A 6.4(21) . . . . ? C23B C25A C25B C21A 24.3(56) . . . . ? C24B C25A C25B Br1A -117.5(73) . . . . ? C24A C25A C25B Br1A -169.3(6) . . . . ? C20A C25A C25B Br1A 51.8(98) . . . . ? C20B C25A C25B Br1A -178.0(24) . . . . ? C23B C25A C25B Br1A -160.1(16) . . . . ? C24B C25A C25B Br1B 87.4(98) . . . . ? C24A C25A C25B Br1B 35.6(45) . . . . ? C20A C25A C25B Br1B -103.3(126) . . . . ? C20B C25A C25B Br1B 26.9(23) . . . . ? C23B C25A C25B Br1B 44.8(56) . . . . ? C20B C20A C25B C25A -136.7(101) . . . . ? C21A C20A C25B C25A -138.5(97) . . . . ? C25A C20A C25B C25A 0.0 . . . . ? Br1B C20A C25B C25A -126.6(92) . . . . ? Br1A C20A C25B C25A 58.2(111) . . . . ? C20B C20A C25B C24B -160.1(166) . . . . ? C21A C20A C25B C24B -161.9(164) . . . . ? C25A C20A C25B C24B -23.4(98) . . . . ? Br1B C20A C25B C24B -150.0(153) . . . . ? Br1A C20A C25B C24B 34.8(180) . . . . ? C20B C20A C25B C20B 0.0 . . . . ? C21A C20A C25B C20B -1.8(8) . . . . ? C25A C20A C25B C20B 136.7(101) . . . . ? Br1B C20A C25B C20B 10.1(16) . . . . ? Br1A C20A C25B C20B -165.1(15) . . . . ? C20B C20A C25B C24A -10.3(32) . . . . ? C21A C20A C25B C24A -12.1(36) . . . . ? C25A C20A C25B C24A 126.4(126) . . . . ? Br1B C20A C25B C24A -0.2(47) . . . . ? Br1A C20A C25B C24A -175.4(19) . . . . ? C20B C20A C25B C21A 1.8(8) . . . . ? C21A C20A C25B C21A 0.0 . . . . ? C25A C20A C25B C21A 138.5(97) . . . . ? Br1B C20A C25B C21A 11.9(15) . . . . ? Br1A C20A C25B C21A -163.3(18) . . . . ? C20B C20A C25B Br1A 165.1(15) . . . . ? C21A C20A C25B Br1A 163.3(18) . . . . ? C25A C20A C25B Br1A -58.2(111) . . . . ? Br1B C20A C25B Br1A 175.2(31) . . . . ? Br1A C20A C25B Br1A 0.0 . . . . ? C20B C20A C25B Br1B -10.1(16) . . . . ? C21A C20A C25B Br1B -11.9(15) . . . . ? C25A C20A C25B Br1B 126.6(92) . . . . ? Br1B C20A C25B Br1B 0.0 . . . . ? Br1A C20A C25B Br1B -175.2(31) . . . . ? C25A C24B C25B C25A 0.0 . . . . ? C24A C24B C25B C25A 118.9(87) . . . . ? C23B C24B C25B C25A 125.3(81) . . . . ? Br1C C24B C25B C25A 134.2(86) . . . . ? C25A C24B C25B C20A 33.9(136) . . . . ? C24A C24B C25B C20A 152.8(176) . . . . ? C23B C24B C25B C20A 159.2(174) . . . . ? Br1C C24B C25B C20A 168.1(176) . . . . ? C25A C24B C25B C20B -125.3(81) . . . . ? C24A C24B C25B C20B -6.4(9) . . . . ? C23B C24B C25B C20B 0.0 . . . . ? Br1C C24B C25B C20B 8.9(9) . . . . ? C25A C24B C25B C24A -118.9(87) . . . . ? C24A C24B C25B C24A 0.0 . . . . ? C23B C24B C25B C24A 6.4(9) . . . . ? Br1C C24B C25B C24A 15.3(9) . . . . ? C25A C24B C25B C21A -126.1(82) . . . . ? C24A C24B C25B C21A -7.2(17) . . . . ? C23B C24B C25B C21A -0.8(12) . . . . ? Br1C C24B C25B C21A 8.1(16) . . . . ? C25A C24B C25B Br1A 67.1(80) . . . . ? C24A C24B C25B Br1A -174.0(11) . . . . ? C23B C24B C25B Br1A -167.6(4) . . . . ? Br1C C24B C25B Br1A -158.7(11) . . . . ? C25A C24B C25B Br1B -111.9(81) . . . . ? C24A C24B C25B Br1B 7.1(13) . . . . ? C23B C24B C25B Br1B 13.5(9) . . . . ? Br1C C24B C25B Br1B 22.3(14) . . . . ? C21A C20B C25B C25A 170.7(32) . . . . ? C22A C20B C25B C25A -9.0(40) . . . . ? C20A C20B C25B C25A 167.3(37) . . . . ? Br1B C20B C25B C25A 156.6(24) . . . . ? C21B C20B C25B C25A -10.7(23) . . . . ? C23A C20B C25B C25A -7.8(24) . . . . ? C25A C20B C25B C25A 0.0 . . . . ? C24A C20B C25B C25A -6.5(19) . . . . ? Br1D C20B C25B C25A 167.4(23) . . . . ? C21A C20B C25B C20A 3.3(15) . . . . ? C22A C20B C25B C20A -176.3(36) . . . . ? C20A C20B C25B C20A 0.0 . . . . ? Br1B C20B C25B C20A -10.8(18) . . . . ? C21B C20B C25B C20A -178.0(17) . . . . ? C23A C20B C25B C20A -175.1(18) . . . . ? C25A C20B C25B C20A -167.3(37) . . . . ? C24A C20B C25B C20A -173.8(20) . . . . ? Br1D C20B C25B C20A 0.1(18) . . . . ? C21A C20B C25B C24B -178.6(21) . . . . ? C22A C20B C25B C24B 1.7(28) . . . . ? C20A C20B C25B C24B 178.0(17) . . . . ? Br1B C20B C25B C24B 167.3(8) . . . . ? C21B C20B C25B C24B 0.0 . . . . ? C23A C20B C25B C24B 2.9(6) . . . . ? C25A C20B C25B C24B 10.7(23) . . . . ? C24A C20B C25B C24B 4.3(6) . . . . ? Br1D C20B C25B C24B 178.1(7) . . . . ? C21A C20B C25B C24A 177.1(21) . . . . ? C22A C20B C25B C24A -2.5(29) . . . . ? C20A C20B C25B C24A 173.8(20) . . . . ? Br1B C20B C25B C24A 163.0(10) . . . . ? C21B C20B C25B C24A -4.3(6) . . . . ? C23A C20B C25B C24A -1.3(6) . . . . ? C25A C20B C25B C24A 6.5(19) . . . . ? C24A C20B C25B C24A 0.0 . . . . ? Br1D C20B C25B C24A 173.9(9) . . . . ? C21A C20B C25B C21A 0.0 . . . . ? C22A C20B C25B C21A -179.7(1000) . . . . ? C20A C20B C25B C21A -3.3(15) . . . . ? Br1B C20B C25B C21A -14.1(19) . . . . ? C21B C20B C25B C21A 178.6(21) . . . . ? C23A C20B C25B C21A -178.5(24) . . . . ? C25A C20B C25B C21A -170.7(32) . . . . ? C24A C20B C25B C21A -177.1(21) . . . . ? Br1D C20B C25B C21A -3.2(18) . . . . ? C21A C20B C25B Br1A -11.5(21) . . . . ? C22A C20B C25B Br1A 168.9(27) . . . . ? C20A C20B C25B Br1A -14.8(16) . . . . ? Br1B C20B C25B Br1A -25.6(9) . . . . ? C21B C20B C25B Br1A 167.2(4) . . . . ? C23A C20B C25B Br1A 170.1(7) . . . . ? C25A C20B C25B Br1A 177.9(26) . . . . ? C24A C20B C25B Br1A 171.4(9) . . . . ? Br1D C20B C25B Br1A -14.7(9) . . . . ? C21A C20B C25B Br1B 14.1(19) . . . . ? C22A C20B C25B Br1B -165.6(33) . . . . ? C20A C20B C25B Br1B 10.8(18) . . . . ? Br1B C20B C25B Br1B 0.000(1) . . . . ? C21B C20B C25B Br1B -167.3(8) . . . . ? C23A C20B C25B Br1B -164.4(12) . . . . ? C25A C20B C25B Br1B -156.6(24) . . . . ? C24A C20B C25B Br1B -163.0(10) . . . . ? Br1D C20B C25B Br1B 10.8(5) . . . . ? C23B C24A C25B C25A -29.2(47) . . . . ? C24B C24A C25B C25A -12.8(27) . . . . ? C22B C24A C25B C25A -176.3(17) . . . . ? C25A C24A C25B C25A 0.0 . . . . ? C23A C24A C25B C25A 174.5(16) . . . . ? Br1C C24A C25B C25A -28.8(30) . . . . ? C21B C24A C25B C25A 175.6(19) . . . . ? C20B C24A C25B C25A 172.8(21) . . . . ? C23B C24A C25B C20A 167.5(29) . . . . ? C24B C24A C25B C20A -176.2(26) . . . . ? C22B C24A C25B C20A 20.4(40) . . . . ? C25A C24A C25B C20A -163.3(49) . . . . ? C23A C24A C25B C20A 11.2(33) . . . . ? Br1C C24A C25B C20A 167.9(28) . . . . ? C21B C24A C25B C20A 12.3(32) . . . . ? C20B C24A C25B C20A 9.5(29) . . . . ? C23B C24A C25B C24B -16.4(22) . . . . ? C24B C24A C25B C24B 0.0 . . . . ? C22B C24A C25B C24B -163.4(24) . . . . ? C25A C24A C25B C24B 12.8(27) . . . . ? C23A C24A C25B C24B -172.7(14) . . . . ? Br1C C24A C25B C24B -16.0(10) . . . . ? C21B C24A C25B C24B -171.6(12) . . . . ? C20B C24A C25B C24B -174.4(8) . . . . ? C23B C24A C25B C20B 158.0(31) . . . . ? C24B C24A C25B C20B 174.4(8) . . . . ? C22B C24A C25B C20B 10.9(16) . . . . ? C25A C24A C25B C20B -172.8(21) . . . . ? C23A C24A C25B C20B 1.7(8) . . . . ? Br1C C24A C25B C20B 158.4(15) . . . . ? C21B C24A C25B C20B 2.8(4) . . . . ? C20B C24A C25B C20B 0.0 . . . . ? C23B C24A C25B C21A 159.1(30) . . . . ? C24B C24A C25B C21A 175.5(10) . . . . ? C22B C24A C25B C21A 12.0(19) . . . . ? C25A C24A C25B C21A -171.7(25) . . . . ? C23A C24A C25B C21A 2.8(8) . . . . ? Br1C C24A C25B C21A 159.5(16) . . . . ? C21B C24A C25B C21A 3.9(9) . . . . ? C20B C24A C25B C21A 1.1(8) . . . . ? C23B C24A C25B Br1A -2.2(48) . . . . ? C24B C24A C25B Br1A 14.2(26) . . . . ? C22B C24A C25B Br1A -149.2(11) . . . . ? C25A C24A C25B Br1A 27.0(16) . . . . ? C23A C24A C25B Br1A -158.5(16) . . . . ? Br1C C24A C25B Br1A -1.7(30) . . . . ? C21B C24A C25B Br1A -157.4(15) . . . . ? C20B C24A C25B Br1A -160.2(19) . . . . ? C23B C24A C25B Br1B 167.3(27) . . . . ? C24B C24A C25B Br1B -176.3(7) . . . . ? C22B C24A C25B Br1B 20.3(20) . . . . ? C25A C24A C25B Br1B -163.5(23) . . . . ? C23A C24A C25B Br1B 11.0(9) . . . . ? Br1C C24A C25B Br1B 167.7(12) . . . . ? C21B C24A C25B Br1B 12.1(9) . . . . ? C20B C24A C25B Br1B 9.3(6) . . . . ? Br1B C21A C25B C25A 126.4(40) . . . . ? C20B C21A C25B C25A -14.1(47) . . . . ? C22A C21A C25B C25A -13.9(41) . . . . ? C20A C21A C25B C25A 161.5(54) . . . . ? Br1D C21A C25B C25A 155.9(40) . . . . ? C24C C21A C25B C25A -28.7(90) 13_554 . . . ? C21B C21A C25B C25A -14.9(39) . . . . ? Br1B C21A C25B C20A -35.1(40) . . . . ? C20B C21A C25B C20A -175.6(20) . . . . ? C22A C21A C25B C20A -175.5(14) . . . . ? C20A C21A C25B C20A 0.0 . . . . ? Br1D C21A C25B C20A -5.7(49) . . . . ? C24C C21A C25B C20A 169.8(59) 13_554 . . . ? C21B C21A C25B C20A -176.5(17) . . . . ? Br1B C21A C25B C24B 142.4(23) . . . . ? C20B C21A C25B C24B 1.9(29) . . . . ? C22A C21A C25B C24B 2.0(13) . . . . ? C20A C21A C25B C24B 177.5(24) . . . . ? Br1D C21A C25B C24B 171.8(28) . . . . ? C24C C21A C25B C24B -12.7(73) 13_554 . . . ? C21B C21A C25B C24B 1.0(16) . . . . ? Br1B C21A C25B C20B 140.5(45) . . . . ? C20B C21A C25B C20B 0.0 . . . . ? C22A C21A C25B C20B 0.1(17) . . . . ? C20A C21A C25B C20B 175.6(20) . . . . ? Br1D C21A C25B C20B 169.9(54) . . . . ? C24C C21A C25B C20B -14.6(61) 13_554 . . . ? C21B C21A C25B C20B -0.9(13) . . . . ? Br1B C21A C25B C24A 137.6(30) . . . . ? C20B C21A C25B C24A -2.9(21) . . . . ? C22A C21A C25B C24A -2.8(8) . . . . ? C20A C21A C25B C24A 172.7(22) . . . . ? Br1D C21A C25B C24A 167.0(37) . . . . ? C24C C21A C25B C24A -17.5(68) 13_554 . . . ? C21B C21A C25B C24A -3.8(9) . . . . ? Br1B C21A C25B Br1A -49.4(30) . . . . ? C20B C21A C25B Br1A 170.1(18) . . . . ? C22A C21A C25B Br1A 170.2(5) . . . . ? C20A C21A C25B Br1A -14.3(16) . . . . ? Br1D C21A C25B Br1A -20.0(38) . . . . ? C24C C21A C25B Br1A 155.5(66) 13_554 . . . ? C21B C21A C25B Br1A 169.2(6) . . . . ? Br1B C21A C25B Br1B 0.000(5) . . . . ? C20B C21A C25B Br1B -140.5(45) . . . . ? C22A C21A C25B Br1B -140.4(32) . . . . ? C20A C21A C25B Br1B 35.1(40) . . . . ? Br1D C21A C25B Br1B 29.4(20) . . . . ? C24C C21A C25B Br1B -155.1(92) 13_554 . . . ? C21B C21A C25B Br1B -141.4(34) . . . . ? Br1E Br1A C25B C25A 81.6(24) . . . . ? C20A Br1A C25B C25A -166.1(35) . . . . ? Br1E Br1A C25B C20A -112.3(21) . . . . ? C20A Br1A C25B C20A 0.0 . . . . ? Br1E Br1A C25B C24B 70.9(13) . . . . ? C20A Br1A C25B C24B -176.8(18) . . . . ? Br1E Br1A C25B C20B -96.6(13) . . . . ? C20A Br1A C25B C20B 15.7(17) . . . . ? Br1E Br1A C25B C24A 60.5(24) . . . . ? C20A Br1A C25B C24A 172.8(30) . . . . ? Br1E Br1A C25B C21A -100.9(14) . . . . ? C20A Br1A C25B C21A 11.4(12) . . . . ? Br1E Br1A C25B Br1B -109.6(13) . . . . ? C20A Br1A C25B Br1B 2.7(17) . . . . ? C21A Br1B C25B C25A -71.3(48) . . . . ? Br1D Br1B C25B C25A -128.5(46) . . . . ? C20B Br1B C25B C25A -44.5(39) . . . . ? C24C Br1B C25B C25A -63.0(43) 13_554 . . . ? C25C Br1B C25B C25A -175.1(50) 13_554 . . . ? C20A Br1B C25B C25A 153.1(59) . . . . ? C22A Br1B C25B C25A -40.1(40) . . . . ? C21A Br1B C25B C20A 135.5(51) . . . . ? Br1D Br1B C25B C20A 78.4(42) . . . . ? C20B Br1B C25B C20A 162.4(29) . . . . ? C24C Br1B C25B C20A 143.8(30) 13_554 . . . ? C25C Br1B C25B C20A 31.8(50) 13_554 . . . ? C20A Br1B C25B C20A 0.0 . . . . ? C22A Br1B C25B C20A 166.8(30) . . . . ? C21A Br1B C25B C24B -49.5(31) . . . . ? Br1D Br1B C25B C24B -106.6(32) . . . . ? C20B Br1B C25B C24B -22.6(14) . . . . ? C24C Br1B C25B C24B -41.2(13) 13_554 . . . ? C25C Br1B C25B C24B -153.2(44) 13_554 . . . ? C20A Br1B C25B C24B 175.0(27) . . . . ? C22A Br1B C25B C24B -18.3(10) . . . . ? C21A Br1B C25B C20B -26.8(30) . . . . ? Br1D Br1B C25B C20B -84.0(36) . . . . ? C20B Br1B C25B C20B 0.0 . . . . ? C24C Br1B C25B C20B -18.6(18) 13_554 . . . ? C25C Br1B C25B C20B -130.6(41) 13_554 . . . ? C20A Br1B C25B C20B -162.4(29) . . . . ? C22A Br1B C25B C20B 4.4(10) . . . . ? C21A Br1B C25B C24A -44.6(32) . . . . ? Br1D Br1B C25B C24A -101.7(34) . . . . ? C20B Br1B C25B C24A -17.7(11) . . . . ? C24C Br1B C25B C24A -36.3(16) 13_554 . . . ? C25C Br1B C25B C24A -148.3(42) 13_554 . . . ? C20A Br1B C25B C24A 179.9(29) . . . . ? C22A Br1B C25B C24A -13.4(10) . . . . ? C21A Br1B C25B C21A 0.0 . . . . ? Br1D Br1B C25B C21A -57.2(43) . . . . ? C20B Br1B C25B C21A 26.8(30) . . . . ? C24C Br1B C25B C21A 8.3(29) 13_554 . . . ? C25C Br1B C25B C21A -103.8(55) 13_554 . . . ? C20A Br1B C25B C21A -135.5(51) . . . . ? C22A Br1B C25B C21A 31.2(25) . . . . ? C21A Br1B C25B Br1A 131.5(30) . . . . ? Br1D Br1B C25B Br1A 74.3(35) . . . . ? C20B Br1B C25B Br1A 158.3(8) . . . . ? C24C Br1B C25B Br1A 139.8(13) 13_554 . . . ? C25C Br1B C25B Br1A 27.7(44) 13_554 . . . ? C20A Br1B C25B Br1A -4.1(26) . . . . ? C22A Br1B C25B Br1A 162.7(7) . . . . ? Br1A Br1E C20C C21C 110.2(8) . . . . ? Br1A Br1E C20C C25C -60.7(17) . . . . ? Br1A Br1E C20C Br1D -53.8(24) . . . 13_554 ? C25C C20C C21C C22C 0.0 . . . . ? Br1E C20C C21C C22C -173.7(8) . . . . ? Br1D C20C C21C C22C -2.4(6) 13_554 . . . ? C25C C20C C21C Br1F -4.6(18) . . . . ? Br1E C20C C21C Br1F -178.3(22) . . . . ? Br1D C20C C21C Br1F -6.9(17) 13_554 . . . ? C25C C20C C21C Br1F 93.6(13) . . . 6_554 ? Br1E C20C C21C Br1F -80.1(14) . . . 6_554 ? Br1D C20C C21C Br1F 91.2(14) 13_554 . . 6_554 ? C22C Br1F C21C C22C 0.0 . . . . ? C23C Br1F C21C C22C -4.3(17) . . . . ? Br1F Br1F C21C C22C 115.5(22) 6_554 . . . ? C22C Br1F C21C C22C 136.4(29) 6_554 . . . ? C21C Br1F C21C C22C 172.7(30) 6_554 . . . ? C22C Br1F C21C C20C 10.0(39) . . . . ? C23C Br1F C21C C20C 5.7(22) . . . . ? Br1F Br1F C21C C20C 125.4(21) 6_554 . . . ? C22C Br1F C21C C20C 146.3(12) 6_554 . . . ? C21C Br1F C21C C20C -177.4(13) 6_554 . . . ? C22C Br1F C21C Br1F -115.5(22) . . . 6_554 ? C23C Br1F C21C Br1F -119.7(9) . . . 6_554 ? Br1F Br1F C21C Br1F 0.0 6_554 . . 6_554 ? C22C Br1F C21C Br1F 20.9(12) 6_554 . . 6_554 ? C21C Br1F C21C Br1F 57.2(14) 6_554 . . 6_554 ? C23C Br1F C22C C23C 0.0 . . . . ? C21C Br1F C22C C23C -173.4(26) . . . . ? Br1F Br1F C22C C23C 131.7(15) 6_554 . . . ? C22C Br1F C22C C23C 141.9(9) 6_554 . . . ? C21C Br1F C22C C23C 178.8(9) 6_554 . . . ? C23C Br1F C22C C21C 173.4(26) . . . . ? C21C Br1F C22C C21C 0.0 . . . . ? Br1F Br1F C22C C21C -54.9(13) 6_554 . . . ? C22C Br1F C22C C21C -44.7(27) 6_554 . . . ? C21C Br1F C22C C21C -7.9(32) 6_554 . . . ? C23C Br1F C22C Br1F -131.7(15) . . . 6_554 ? C21C Br1F C22C Br1F 54.9(13) . . . 6_554 ? Br1F Br1F C22C Br1F 0.0 6_554 . . 6_554 ? C22C Br1F C22C Br1F 10.2(19) 6_554 . . 6_554 ? C21C Br1F C22C Br1F 47.0(21) 6_554 . . 6_554 ? C20C C21C C22C Br1F -173.1(27) . . . . ? Br1F C21C C22C Br1F 0.000(4) . . . . ? Br1F C21C C22C Br1F 55.3(25) 6_554 . . . ? C20C C21C C22C C23C 0.0 . . . . ? Br1F C21C C22C C23C 173.1(28) . . . . ? Br1F C21C C22C C23C -131.6(10) 6_554 . . . ? C20C C21C C22C Br1F 131.6(10) . . . 6_554 ? Br1F C21C C22C Br1F -55.3(25) . . . 6_554 ? Br1F C21C C22C Br1F 0.0 6_554 . . 6_554 ? Br1F C22C C23C C24C 173.6(26) . . . . ? C21C C22C C23C C24C 0.0 . . . . ? Br1F C22C C23C C24C -94.3(8) 6_554 . . . ? Br1F C22C C23C Br1F 0.000(3) . . . . ? C21C C22C C23C Br1F -173.6(26) . . . . ? Br1F C22C C23C Br1F 92.1(30) 6_554 . . . ? Br1F C22C C23C Br1D 175.6(27) . . . 13_554 ? C21C C22C C23C Br1D 2.0(5) . . . 13_554 ? Br1F C22C C23C Br1D -92.3(10) 6_554 . . 13_554 ? C22C Br1F C23C C22C 0.0 . . . . ? C21C Br1F C23C C22C 3.9(15) . . . . ? Br1F Br1F C23C C22C -50.0(20) 6_554 . . . ? C22C Br1F C23C C22C -53.0(17) 6_554 . . . ? C21C Br1F C23C C22C -2.4(18) 6_554 . . . ? C22C Br1F C23C C24C -9.9(39) . . . . ? C21C Br1F C23C C24C -6.0(24) . . . . ? Br1F Br1F C23C C24C -59.9(20) 6_554 . . . ? C22C Br1F C23C C24C -62.9(36) 6_554 . . . ? C21C Br1F C23C C24C -12.3(50) 6_554 . . . ? C22C Br1F C23C Br1D -5.7(35) . . . 13_554 ? C21C Br1F C23C Br1D -1.8(20) . . . 13_554 ? Br1F Br1F C23C Br1D -55.6(17) 6_554 . . 13_554 ? C22C Br1F C23C Br1D -58.7(33) 6_554 . . 13_554 ? C21C Br1F C23C Br1D -8.0(47) 6_554 . . 13_554 ? C22C C23C C24C Br1D 8.0(20) . . . 13_554 ? Br1F C23C C24C Br1D 13.0(24) . . . 13_554 ? Br1D C23C C24C Br1D 0.000(4) 13_554 . . 13_554 ? C22C C23C C24C C25C 0.0 . . . . ? Br1F C23C C24C C25C 5.0(20) . . . . ? Br1D C23C C24C C25C -8.0(20) 13_554 . . . ? C22C C23C C24C Br1B -165.2(41) . . . 13_554 ? Br1F C23C C24C Br1B -160.2(47) . . . 13_554 ? Br1D C23C C24C Br1B -173.2(59) 13_554 . . 13_554 ? C22C C23C C24C C21A 171.2(42) . . . 13_554 ? Br1F C23C C24C C21A 176.2(46) . . . 13_554 ? Br1D C23C C24C C21A 163.2(51) 13_554 . . 13_554 ? C22C C23C C24C C22A -172.2(27) . . . 13_554 ? Br1F C23C C24C C22A -167.2(34) . . . 13_554 ? Br1D C23C C24C C22A 179.8(37) 13_554 . . 13_554 ? Br1D C24C C25C Br1D 0.000(6) 13_554 . . 13_554 ? C23C C24C C25C Br1D 169.3(26) . . . 13_554 ? Br1B C24C C25C Br1D -14.0(20) 13_554 . . 13_554 ? C21A C24C C25C Br1D -6.2(31) 13_554 . . 13_554 ? C22A C24C C25C Br1D -21.2(39) 13_554 . . 13_554 ? Br1D C24C C25C C20C -169.3(26) 13_554 . . . ? C23C C24C C25C C20C 0.0 . . . . ? Br1B C24C C25C C20C 176.7(9) 13_554 . . . ? C21A C24C C25C C20C -175.4(23) 13_554 . . . ? C22A C24C C25C C20C 169.5(35) 13_554 . . . ? Br1D C24C C25C Br1B 14.0(20) 13_554 . . 13_554 ? C23C C24C C25C Br1B -176.7(9) . . . 13_554 ? Br1B C24C C25C Br1B 0.000(1) 13_554 . . 13_554 ? C21A C24C C25C Br1B 7.8(23) 13_554 . . 13_554 ? C22A C24C C25C Br1B -7.2(34) 13_554 . . 13_554 ? C21C C20C C25C Br1D -17.2(38) . . . 13_554 ? Br1E C20C C25C Br1D 152.3(43) . . . 13_554 ? Br1D C20C C25C Br1D 0.000(8) 13_554 . . 13_554 ? C21C C20C C25C C24C 0.0 . . . . ? Br1E C20C C25C C24C 169.5(13) . . . . ? Br1D C20C C25C C24C 17.2(38) 13_554 . . . ? C21C C20C C25C Br1B 52.3(140) . . . 13_554 ? Br1E C20C C25C Br1B -138.2(142) . . . 13_554 ? Br1D C20C C25C Br1B 69.5(125) 13_554 . . 13_554 ? _refine_diff_density_max 0.541 _refine_diff_density_min -0.340 _refine_diff_density_rms 0.059 #============================================================================== data_c671 _audit_creation_method SHELXL _chemical_name_systematic ; Cobalt(II) Acetate Benzoate 3,3',5,5'-Tetramethyl-4,4'-bipyrazolyl, bis(Bromobenzene) clathrate ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C31 H32 Br2 Co N4 O4' _chemical_formula_weight 743.36 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.2901 2.4595 '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 14.1437(10) _cell_length_b 14.4751(11) _cell_length_c 16.4467(12) _cell_angle_alpha 90.00 _cell_angle_beta 97.7330(10) _cell_angle_gamma 90.00 _cell_volume 3336.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour dark-pink _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.480 _exptl_crystal_density_method ? _exptl_crystal_F_000 1500 _exptl_absorpt_coefficient_mu 2.949 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(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 'SMART CCD, Fa. Siemens' _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18668 _diffrn_reflns_av_R_equivalents 0.0490 _diffrn_reflns_av_sigmaI/netI 0.0643 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.78 _diffrn_reflns_theta_max 26.01 _reflns_number_total 6545 _reflns_number_observed 3565 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction 'SAINT' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 1134 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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. There are three unique bromobenzene molecules. Two of them are disordered over center of inversion. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1102P)^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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5411 _refine_ls_number_parameters 376 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1213 _refine_ls_R_factor_obs 0.0687 _refine_ls_wR_factor_all 0.2386 _refine_ls_wR_factor_obs 0.1732 _refine_ls_goodness_of_fit_all 1.025 _refine_ls_goodness_of_fit_obs 1.172 _refine_ls_restrained_S_all 1.295 _refine_ls_restrained_S_obs 1.172 _refine_ls_shift/esd_max -0.085 _refine_ls_shift/esd_mean 0.002 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Co1 Co 0.61018(4) 0.15096(4) 0.07115(4) 0.0280(2) Uani 1 d . . O1 O 0.4739(2) 0.1619(3) 0.0332(2) 0.0400(9) Uani 1 d . . O2 O 0.4328(3) 0.1574(3) 0.1582(2) 0.0451(9) Uani 1 d . . O3 O 0.6851(3) 0.1854(3) -0.0173(2) 0.0401(9) Uani 1 d . . O4 O 0.6085(2) 0.0573(2) -0.0580(2) 0.0332(8) Uani 1 d . . N1 N 0.5911(3) 0.2603(3) 0.2168(3) 0.0316(10) Uani 1 d . . H1 H 0.5453(46) 0.2344(42) 0.2155(33) 0.030(16) Uiso 1 d . . N2 N 0.6455(3) 0.2525(3) 0.1554(2) 0.0288(9) Uani 1 d . . N3 N 0.5828(4) -0.0390(3) 0.1297(3) 0.0334(10) Uani 1 d . . H2 H 0.5378(38) -0.0345(31) 0.1062(29) 0.008(12) Uiso 1 d . . N4 N 0.6437(3) 0.0327(3) 0.1332(2) 0.0295(9) Uani 1 d . . C1 C 0.6304(4) 0.3178(3) 0.2761(3) 0.0336(11) Uani 1 d . . C2 C 0.7152(3) 0.3485(3) 0.2525(3) 0.0280(10) Uani 1 d . . C3 C 0.7208(3) 0.3074(3) 0.1774(3) 0.0275(10) Uani 1 d . . C4 C 0.7979(4) 0.3189(4) 0.1225(3) 0.0399(12) Uani 1 d . . H4A H 0.7830(4) 0.2818(4) 0.0741(3) 0.080 Uiso 1 d R . H4B H 0.8020(4) 0.3826(4) 0.1071(3) 0.080 Uiso 1 d R . H4C H 0.8579(4) 0.2994(4) 0.1518(3) 0.080 Uiso 1 d R . C5 C 0.5822(4) 0.3371(5) 0.3507(4) 0.0498(15) Uani 1 d . . H5A H 0.5234(4) 0.3033(5) 0.3465(4) 0.080 Uiso 1 d R . H5B H 0.6230(4) 0.3183(5) 0.3992(4) 0.080 Uiso 1 d R . H5C H 0.5693(4) 0.4020(5) 0.3536(4) 0.080 Uiso 1 d R . C6 C 0.7250(3) 0.0019(3) 0.1771(3) 0.0278(10) Uani 1 d . . C7 C 0.7144(3) -0.0894(3) 0.1995(3) 0.0272(10) Uani 1 d . . C8 C 0.6209(4) -0.1137(3) 0.1682(3) 0.0328(11) Uani 1 d . . C9 C 0.5675(4) -0.2022(4) 0.1710(4) 0.0494(15) Uani 1 d . . H9A H 0.5042(4) -0.1946(4) 0.1425(4) 0.080 Uiso 1 d R . H9B H 0.5995(4) -0.2506(4) 0.1454(4) 0.080 Uiso 1 d R . H9C H 0.5641(4) -0.2182(4) 0.2272(4) 0.080 Uiso 1 d R . C10 C 0.8100(4) 0.0641(4) 0.1955(4) 0.0449(13) Uani 1 d . . H10A H 0.7959(4) 0.1240(4) 0.1718(4) 0.080 Uiso 1 d R . H10B H 0.8260(4) 0.0701(4) 0.2539(4) 0.080 Uiso 1 d R . H10C H 0.8629(4) 0.0376(4) 0.1728(4) 0.080 Uiso 1 d R . C11 C 0.4120(3) 0.1594(3) 0.0826(3) 0.0320(11) Uani 1 d . . C12 C 0.3091(4) 0.1577(5) 0.0441(4) 0.0505(14) Uani 1 d . . H12A H 0.2692(4) 0.1563(5) 0.0870(4) 0.080 Uiso 1 d R . H12B H 0.2948(4) 0.2119(5) 0.0111(4) 0.080 Uiso 1 d R . H12C H 0.2973(4) 0.1036(5) 0.0105(4) 0.080 Uiso 1 d R . C13 C 0.6624(3) 0.1223(4) -0.0710(3) 0.0312(11) Uani 1 d . . C14 C 0.7038(4) 0.1298(4) -0.1498(3) 0.0363(12) Uani 1 d . . C15 C 0.6933(5) 0.0553(5) -0.2052(4) 0.058(2) Uani 1 d . . H15A H 0.6570(5) 0.0019(5) -0.1940(4) 0.080 Uiso 1 d R . C16 C 0.7354(6) 0.0617(7) -0.2766(4) 0.080(2) Uani 1 d . . H16A H 0.7297(6) 0.0108(7) -0.3143(4) 0.080 Uiso 1 d R . C17 C 0.7859(6) 0.1375(7) -0.2924(4) 0.078(2) Uani 1 d . . H17A H 0.8155(6) 0.1400(7) -0.3416(4) 0.080 Uiso 1 d R . C18 C 0.7939(5) 0.2124(7) -0.2395(5) 0.072(2) Uani 1 d . . H18A H 0.8269(5) 0.2673(7) -0.2524(5) 0.080 Uiso 1 d R . C19 C 0.7534(5) 0.2066(5) -0.1680(4) 0.055(2) Uani 1 d . . H19A H 0.7602(5) 0.2569(5) -0.1296(4) 0.080 Uiso 1 d R . Br1 Br 0.72835(7) 0.58544(9) 0.06386(9) 0.1170(5) Uani 1 d . . C30 C 0.8627(5) 0.5958(5) 0.0698(5) 0.061(2) Uani 1 d . . C31 C 0.8999(6) 0.6222(6) 0.0022(4) 0.068(2) Uani 1 d . . H31A H 0.8578(6) 0.6366(6) -0.0470(4) 0.080 Uiso 1 d R . C32 C 0.9975(8) 0.6291(7) 0.0051(6) 0.085(3) Uani 1 d . . H32A H 1.0238(8) 0.6474(7) -0.0433(6) 0.080 Uiso 1 d R . C33 C 1.0556(7) 0.6096(7) 0.0770(9) 0.103(4) Uani 1 d . . H33A H 1.1235(7) 0.6141(7) 0.0785(9) 0.080 Uiso 1 d R . C34 C 1.0135(8) 0.5844(7) 0.1473(6) 0.088(3) Uani 1 d . . H34A H 1.0538(8) 0.5712(7) 0.1977(6) 0.080 Uiso 1 d R . C35 C 0.9194(6) 0.5770(5) 0.1426(4) 0.065(2) Uani 1 d . . H35A H 0.8904(6) 0.5591(5) 0.1897(4) 0.080 Uiso 1 d R . Br2 Br 0.05659(10) 0.15961(11) 0.14123(10) 0.0682(4) Uani 0.50 d P . C40 C 0.0229(5) 0.0667(7) 0.0576(5) 0.073(2) Uani 1 d . . C41 C -0.0592(6) 0.0769(7) 0.0015(6) 0.077(2) Uani 1 d . . H41A H -0.0993(6) 0.1303(7) 0.0022(6) 0.080 Uiso 1 d R . C42 C 0.0804(6) -0.0084(8) 0.0554(6) 0.078(2) Uani 1 d . . H42A H 0.1366(6) -0.0138(8) 0.0948(6) 0.080 Uiso 1 d R . Br3 Br 0.4455(2) -0.4355(2) 0.1478(2) 0.1191(8) Uani 0.50 d PD . C50 C 0.4830(10) -0.4777(9) 0.0481(5) 0.081(2) Uiso 0.50 d PGD . C51 C 0.4743(9) -0.4214(7) -0.0210(7) 0.081(2) Uiso 0.50 d PG . C52 C 0.5016(9) -0.4541(8) -0.0938(5) 0.081(2) Uiso 0.50 d PG . C53 C 0.5376(9) -0.5432(9) -0.0975(5) 0.081(2) Uiso 0.50 d PG . C54 C 0.5463(9) -0.5994(7) -0.0284(7) 0.081(2) Uiso 0.50 d PG . C55 C 0.5189(10) -0.5667(8) 0.0444(5) 0.081(2) Uiso 0.50 d PG . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0314(4) 0.0232(4) 0.0280(4) 0.0008(3) -0.0015(2) -0.0011(3) O1 0.028(2) 0.048(2) 0.043(2) -0.005(2) 0.0022(15) 0.001(2) O2 0.038(2) 0.061(3) 0.037(2) -0.003(2) 0.007(2) -0.013(2) O3 0.042(2) 0.040(2) 0.039(2) -0.007(2) 0.007(2) -0.011(2) O4 0.026(2) 0.034(2) 0.039(2) 0.0044(15) 0.0034(14) -0.0056(15) N1 0.027(2) 0.031(2) 0.037(2) -0.011(2) 0.004(2) -0.009(2) N2 0.031(2) 0.024(2) 0.029(2) -0.003(2) -0.002(2) -0.003(2) N3 0.029(2) 0.025(2) 0.042(3) 0.000(2) -0.011(2) -0.005(2) N4 0.033(2) 0.023(2) 0.031(2) 0.006(2) -0.004(2) 0.001(2) C1 0.037(3) 0.029(3) 0.034(3) -0.005(2) 0.004(2) -0.001(2) C2 0.029(2) 0.022(2) 0.031(2) -0.004(2) -0.005(2) -0.001(2) C3 0.029(2) 0.024(2) 0.028(2) -0.003(2) 0.000(2) -0.001(2) C4 0.041(3) 0.040(3) 0.040(3) -0.011(2) 0.010(2) -0.009(2) C5 0.050(3) 0.053(4) 0.048(3) -0.018(3) 0.013(3) -0.010(3) C6 0.029(2) 0.025(3) 0.028(2) 0.000(2) -0.001(2) 0.000(2) C7 0.028(2) 0.025(3) 0.027(2) 0.000(2) -0.002(2) 0.003(2) C8 0.038(3) 0.026(3) 0.032(3) 0.003(2) -0.003(2) -0.003(2) C9 0.049(3) 0.031(3) 0.063(4) 0.012(3) -0.011(3) -0.008(3) C10 0.037(3) 0.037(3) 0.057(3) 0.011(3) -0.007(2) -0.005(2) C11 0.027(2) 0.023(3) 0.045(3) -0.007(2) 0.004(2) 0.003(2) C12 0.027(3) 0.061(4) 0.062(4) -0.006(3) 0.001(2) 0.000(3) C13 0.027(2) 0.037(3) 0.028(2) 0.001(2) -0.003(2) 0.004(2) C14 0.030(2) 0.045(3) 0.033(3) 0.003(2) -0.001(2) -0.008(2) C15 0.062(4) 0.072(5) 0.040(3) -0.009(3) 0.011(3) -0.017(3) C16 0.091(6) 0.104(7) 0.050(4) -0.029(4) 0.026(4) -0.027(5) C17 0.085(5) 0.114(7) 0.041(4) 0.001(4) 0.028(4) -0.013(5) C18 0.067(4) 0.090(6) 0.061(4) 0.014(4) 0.020(4) -0.025(4) C19 0.061(4) 0.058(4) 0.047(3) 0.007(3) 0.014(3) -0.012(3) Br1 0.0614(6) 0.1098(8) 0.1805(12) 0.0207(7) 0.0185(6) -0.0113(5) C30 0.058(4) 0.047(4) 0.081(5) -0.008(3) 0.015(4) -0.008(3) C31 0.077(5) 0.074(5) 0.053(4) 0.005(3) 0.006(4) -0.009(4) C32 0.106(8) 0.078(6) 0.078(6) -0.004(4) 0.031(5) 0.003(5) C33 0.061(5) 0.082(6) 0.160(12) -0.035(7) -0.007(6) -0.003(5) C34 0.099(7) 0.083(6) 0.074(6) -0.014(5) -0.021(5) 0.020(5) C35 0.086(6) 0.059(4) 0.050(4) 0.001(3) 0.011(4) 0.008(4) Br2 0.0525(8) 0.0740(10) 0.0810(10) 0.0040(7) 0.0201(7) -0.0021(7) C40 0.055(4) 0.101(6) 0.067(5) 0.017(4) 0.021(4) -0.005(4) C41 0.051(4) 0.088(6) 0.097(6) 0.026(5) 0.022(4) 0.016(4) C42 0.049(4) 0.104(7) 0.083(5) 0.028(5) 0.012(4) 0.014(4) Br3 0.0922(14) 0.105(2) 0.153(2) 0.0145(15) -0.0081(14) -0.0251(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 O1 1.951(3) . ? Co1 O3 1.976(4) . ? Co1 N4 2.016(4) . ? Co1 N2 2.036(4) . ? O1 C11 1.272(6) . ? O2 C11 1.240(6) . ? O3 C13 1.280(6) . ? O4 C13 1.247(6) . ? N1 C1 1.345(7) . ? N1 N2 1.353(6) . ? N2 C3 1.340(6) . ? N3 C8 1.330(7) . ? N3 N4 1.345(6) . ? N4 C6 1.349(6) . ? C1 C2 1.382(7) . ? C1 C5 1.507(8) . ? C2 C3 1.382(7) . ? C2 C7 1.488(6) 2_655 ? C3 C4 1.516(7) . ? C6 C7 1.386(7) . ? C6 C10 1.500(7) . ? C7 C8 1.398(7) . ? C7 C2 1.488(6) 2_645 ? C8 C9 1.491(8) . ? C11 C12 1.507(7) . ? C13 C14 1.497(8) . ? C14 C19 1.368(8) . ? C14 C15 1.406(9) . ? C15 C16 1.390(10) . ? C16 C17 1.354(13) . ? C17 C18 1.385(13) . ? C18 C19 1.378(10) . ? Br1 C30 1.896(7) . ? C30 C31 1.348(11) . ? C30 C35 1.374(11) . ? C31 C32 1.378(14) . ? C32 C33 1.38(2) . ? C33 C34 1.42(2) . ? C34 C35 1.327(14) . ? Br2 C40 1.937(9) . ? C40 C42 1.361(13) . ? C40 C41 1.390(12) . ? C41 C42 1.368(14) 3 ? C42 C41 1.368(14) 3 ? Br3 C53 0.942(6) 3_645 ? Br3 C50 1.890(6) . ? Br3 C52 2.019(15) 3_645 ? Br3 C54 2.045(15) 3_645 ? C50 C53 0.949(11) 3_645 ? C50 C54 1.22(3) 3_645 ? C50 C52 1.24(3) 3_645 ? C50 C51 1.39 . ? C50 C55 1.39 . ? C50 C55 1.65(2) 3_645 ? C50 C51 1.66(2) 3_645 ? C50 C50 1.832(11) 3_645 ? C51 C55 0.44(2) 3_645 ? C51 C54 0.95(2) 3_645 ? C51 C52 1.39 . ? C51 C50 1.66(2) 3_645 ? C52 C55 0.95(2) 3_645 ? C52 C50 1.24(2) 3_645 ? C52 C53 1.39 . ? C52 Br3 2.019(12) 3_645 ? C53 C50 0.949(11) 3_645 ? C53 Br3 0.942(6) 3_645 ? C53 C54 1.39 . ? C53 C55 2.03(2) 3_645 ? C54 C51 0.95(2) 3_645 ? C54 C50 1.22(2) 3_645 ? C54 C55 1.39 . ? C54 Br3 2.045(12) 3_645 ? C55 C51 0.44(2) 3_645 ? C55 C52 0.95(2) 3_645 ? C55 C50 1.65(2) 3_645 ? C55 C53 2.03(2) 3_645 ? 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 O1 Co1 O3 110.4(2) . . ? O1 Co1 N4 112.7(2) . . ? O3 Co1 N4 118.3(2) . . ? O1 Co1 N2 107.5(2) . . ? O3 Co1 N2 102.3(2) . . ? N4 Co1 N2 104.4(2) . . ? C11 O1 Co1 121.9(3) . . ? C13 O3 Co1 102.6(3) . . ? C1 N1 N2 111.8(5) . . ? C3 N2 N1 105.1(4) . . ? C3 N2 Co1 136.5(3) . . ? N1 N2 Co1 117.1(3) . . ? C8 N3 N4 113.1(5) . . ? N3 N4 C6 105.2(4) . . ? N3 N4 Co1 121.9(3) . . ? C6 N4 Co1 132.6(3) . . ? N1 C1 C2 106.5(4) . . ? N1 C1 C5 121.1(5) . . ? C2 C1 C5 132.4(5) . . ? C3 C2 C1 105.6(4) . . ? C3 C2 C7 128.3(4) . 2_655 ? C1 C2 C7 126.1(4) . 2_655 ? N2 C3 C2 110.9(4) . . ? N2 C3 C4 121.0(4) . . ? C2 C3 C4 128.1(4) . . ? N4 C6 C7 110.1(4) . . ? N4 C6 C10 120.8(4) . . ? C7 C6 C10 129.1(4) . . ? C6 C7 C8 105.8(4) . . ? C6 C7 C2 129.0(4) . 2_645 ? C8 C7 C2 125.2(4) . 2_645 ? N3 C8 C7 105.8(4) . . ? N3 C8 C9 122.6(5) . . ? C7 C8 C9 131.5(5) . . ? O2 C11 O1 123.3(4) . . ? O2 C11 C12 120.4(5) . . ? O1 C11 C12 116.2(5) . . ? O4 C13 O3 121.6(4) . . ? O4 C13 C14 121.5(4) . . ? O3 C13 C14 117.0(4) . . ? C19 C14 C15 119.6(5) . . ? C19 C14 C13 121.4(5) . . ? C15 C14 C13 119.0(5) . . ? C16 C15 C14 118.4(7) . . ? C17 C16 C15 120.9(7) . . ? C16 C17 C18 120.9(6) . . ? C19 C18 C17 118.7(7) . . ? C14 C19 C18 121.4(7) . . ? C31 C30 C35 121.9(7) . . ? C31 C30 Br1 118.6(6) . . ? C35 C30 Br1 119.5(6) . . ? C30 C31 C32 119.5(8) . . ? C31 C32 C33 119.6(9) . . ? C32 C33 C34 119.1(9) . . ? C35 C34 C33 120.1(8) . . ? C34 C35 C30 119.9(8) . . ? C42 C40 C41 121.0(8) . . ? C42 C40 Br2 118.9(7) . . ? C41 C40 Br2 120.1(7) . . ? C42 C41 C40 117.6(8) 3 . ? C40 C42 C41 121.4(8) . 3 ? C53 Br3 C50 1.6(18) 3_645 . ? C53 Br3 C52 37.2(9) 3_645 3_645 ? C50 Br3 C52 36.9(6) . 3_645 ? C53 Br3 C54 35.5(9) 3_645 3_645 ? C50 Br3 C54 35.8(6) . 3_645 ? C52 Br3 C54 72.7(2) 3_645 3_645 ? C53 C50 C54 78.7(14) 3_645 3_645 ? C53 C50 C52 77.4(14) 3_645 3_645 ? C54 C50 C52 156.0(10) 3_645 3_645 ? C53 C50 C51 120.7(22) 3_645 . ? C54 C50 C51 42.0(11) 3_645 . ? C52 C50 C51 161.7(11) 3_645 . ? C53 C50 C55 119.2(22) 3_645 . ? C54 C50 C55 161.9(11) 3_645 . ? C52 C50 C55 41.8(11) 3_645 . ? C51 C50 C55 120.0 . . ? C53 C50 C55 134.3(22) 3_645 3_645 ? C54 C50 C55 55.6(9) 3_645 3_645 ? C52 C50 C55 148.0(12) 3_645 3_645 ? C51 C50 C55 13.7(6) . 3_645 ? C55 C50 C55 106.3(6) . 3_645 ? C53 C50 C51 132.2(22) 3_645 3_645 ? C54 C50 C51 148.8(11) 3_645 3_645 ? C52 C50 C51 54.8(9) 3_645 3_645 ? C51 C50 C51 106.9(6) . 3_645 ? C55 C50 C51 13.1(6) . 3_645 ? C55 C50 C51 93.3(5) 3_645 3_645 ? C53 C50 C50 176.8(32) 3_645 3_645 ? C54 C50 C50 102.4(14) 3_645 3_645 ? C52 C50 C50 101.3(15) 3_645 3_645 ? C51 C50 C50 60.4(6) . 3_645 ? C55 C50 C50 59.6(6) . 3_645 ? C55 C50 C50 46.7(6) 3_645 3_645 ? C51 C50 C50 46.5(6) 3_645 3_645 ? C53 C50 Br3 1.6(18) 3_645 . ? C54 C50 Br3 79.0(6) 3_645 . ? C52 C50 Br3 77.2(6) 3_645 . ? C51 C50 Br3 121.0(7) . . ? C55 C50 Br3 119.0(7) . . ? C55 C50 Br3 134.7(9) 3_645 . ? C51 C50 Br3 132.0(8) 3_645 . ? C50 C50 Br3 178.0(14) 3_645 . ? C55 C51 C54 173.4(51) 3_645 3_645 ? C55 C51 C52 4.5(31) 3_645 . ? C54 C51 C52 177.9(22) 3_645 . ? C55 C51 C50 118.3(24) 3_645 . ? C54 C51 C50 59.3(17) 3_645 . ? C52 C51 C50 120.0 . . ? C55 C51 C50 45.4(20) 3_645 3_645 ? C54 C51 C50 132.2(21) 3_645 3_645 ? C52 C51 C50 46.9(5) . 3_645 ? C50 C51 C50 73.1(5) . 3_645 ? C55 C52 C50 77.4(10) 3_645 3_645 ? C55 C52 C53 119.2(11) 3_645 . ? C50 C52 C53 41.8(5) 3_645 . ? C55 C52 C51 2.1(14) 3_645 . ? C50 C52 C51 78.2(5) 3_645 . ? C53 C52 C51 120.0 . . ? C55 C52 Br3 143.3(13) 3_645 3_645 ? C50 C52 Br3 65.9(7) 3_645 3_645 ? C53 C52 Br3 24.2(4) . 3_645 ? C51 C52 Br3 144.2(4) . 3_645 ? C50 C53 Br3 176.8(17) 3_645 3_645 ? C50 C53 C52 60.8(12) 3_645 . ? Br3 C53 C52 118.7(11) 3_645 . ? C50 C53 C54 59.3(12) 3_645 . ? Br3 C53 C54 121.3(11) 3_645 . ? C52 C53 C54 120.0 . . ? C50 C53 C55 36.7(7) 3_645 3_645 ? Br3 C53 C55 142.7(12) 3_645 3_645 ? C52 C53 C55 24.1(6) . 3_645 ? C54 C53 C55 95.9(6) . 3_645 ? C51 C54 C50 78.7(11) 3_645 3_645 ? C51 C54 C53 120.7(11) 3_645 . ? C50 C54 C53 42.0(5) 3_645 . ? C51 C54 C55 2.1(15) 3_645 . ? C50 C54 C55 78.0(5) 3_645 . ? C53 C54 C55 120.0 . . ? C51 C54 Br3 143.8(13) 3_645 3_645 ? C50 C54 Br3 65.2(6) 3_645 3_645 ? C53 C54 Br3 23.2(4) . 3_645 ? C55 C54 Br3 143.2(4) . 3_645 ? C51 C55 C52 173.4(51) 3_645 3_645 ? C51 C55 C54 4.5(31) 3_645 . ? C52 C55 C54 177.9(23) 3_645 . ? C51 C55 C50 121.5(24) 3_645 . ? C52 C55 C50 60.8(17) 3_645 . ? C54 C55 C50 120.0 . . ? C51 C55 C50 48.0(19) 3_645 3_645 ? C52 C55 C50 134.3(22) 3_645 3_645 ? C54 C55 C50 46.4(6) . 3_645 ? C50 C55 C50 73.7(6) . 3_645 ? C51 C55 C53 145.3(30) 3_645 3_645 ? C52 C55 C53 36.7(10) 3_645 3_645 ? C54 C55 C53 144.0(8) . 3_645 ? C50 C55 C53 24.1(8) . 3_645 ? C50 C55 C53 97.7(12) 3_645 3_645 ? 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 O3 Co1 O1 C11 -167.4(4) . . . . ? N4 Co1 O1 C11 57.9(4) . . . . ? N2 Co1 O1 C11 -56.6(4) . . . . ? O1 Co1 O3 C13 -65.2(3) . . . . ? N4 Co1 O3 C13 66.7(3) . . . . ? N2 Co1 O3 C13 -179.3(3) . . . . ? C1 N1 N2 C3 -0.2(5) . . . . ? C1 N1 N2 Co1 169.0(3) . . . . ? O1 Co1 N2 C3 -144.8(4) . . . . ? O3 Co1 N2 C3 -28.5(5) . . . . ? N4 Co1 N2 C3 95.3(5) . . . . ? O1 Co1 N2 N1 50.4(3) . . . . ? O3 Co1 N2 N1 166.7(3) . . . . ? N4 Co1 N2 N1 -69.5(3) . . . . ? C8 N3 N4 C6 -0.5(5) . . . . ? C8 N3 N4 Co1 174.0(3) . . . . ? O1 Co1 N4 N3 15.8(4) . . . . ? O3 Co1 N4 N3 -115.1(4) . . . . ? N2 Co1 N4 N3 132.1(4) . . . . ? O1 Co1 N4 C6 -171.4(4) . . . . ? O3 Co1 N4 C6 57.7(5) . . . . ? N2 Co1 N4 C6 -55.1(5) . . . . ? N2 N1 C1 C2 -0.5(6) . . . . ? N2 N1 C1 C5 180.0(5) . . . . ? N1 C1 C2 C3 1.1(5) . . . . ? C5 C1 C2 C3 -179.5(6) . . . . ? N1 C1 C2 C7 -177.3(4) . . . 2_655 ? C5 C1 C2 C7 2.1(9) . . . 2_655 ? N1 N2 C3 C2 1.0(5) . . . . ? Co1 N2 C3 C2 -165.1(4) . . . . ? N1 N2 C3 C4 -178.6(4) . . . . ? Co1 N2 C3 C4 15.3(7) . . . . ? C1 C2 C3 N2 -1.3(5) . . . . ? C7 C2 C3 N2 177.1(4) 2_655 . . . ? C1 C2 C3 C4 178.3(5) . . . . ? C7 C2 C3 C4 -3.4(8) 2_655 . . . ? N3 N4 C6 C7 0.9(5) . . . . ? Co1 N4 C6 C7 -172.8(3) . . . . ? N3 N4 C6 C10 -178.8(5) . . . . ? Co1 N4 C6 C10 7.5(7) . . . . ? N4 C6 C7 C8 -0.9(5) . . . . ? C10 C6 C7 C8 178.8(5) . . . . ? N4 C6 C7 C2 179.6(4) . . . 2_645 ? C10 C6 C7 C2 -0.7(9) . . . 2_645 ? N4 N3 C8 C7 -0.1(6) . . . . ? N4 N3 C8 C9 -178.8(5) . . . . ? C6 C7 C8 N3 0.6(5) . . . . ? C2 C7 C8 N3 -179.9(4) 2_645 . . . ? C6 C7 C8 C9 179.1(6) . . . . ? C2 C7 C8 C9 -1.4(9) 2_645 . . . ? Co1 O1 C11 O2 6.0(7) . . . . ? Co1 O1 C11 C12 -173.3(4) . . . . ? Co1 O3 C13 O4 -3.1(5) . . . . ? Co1 O3 C13 C14 177.1(3) . . . . ? O4 C13 C14 C19 172.1(5) . . . . ? O3 C13 C14 C19 -8.2(7) . . . . ? O4 C13 C14 C15 -9.5(7) . . . . ? O3 C13 C14 C15 170.2(5) . . . . ? C19 C14 C15 C16 1.1(10) . . . . ? C13 C14 C15 C16 -177.4(6) . . . . ? C14 C15 C16 C17 0.3(12) . . . . ? C15 C16 C17 C18 -2.5(14) . . . . ? C16 C17 C18 C19 3.2(13) . . . . ? C15 C14 C19 C18 -0.3(9) . . . . ? C13 C14 C19 C18 178.1(6) . . . . ? C17 C18 C19 C14 -1.8(11) . . . . ? C35 C30 C31 C32 1.2(12) . . . . ? Br1 C30 C31 C32 -179.2(6) . . . . ? C30 C31 C32 C33 -0.4(13) . . . . ? C31 C32 C33 C34 -1.2(14) . . . . ? C32 C33 C34 C35 2.2(14) . . . . ? C33 C34 C35 C30 -1.4(13) . . . . ? C31 C30 C35 C34 -0.3(11) . . . . ? Br1 C30 C35 C34 -179.8(6) . . . . ? C42 C40 C41 C42 0.4(12) . . . 3 ? Br2 C40 C41 C42 -178.9(6) . . . 3 ? C41 C40 C42 C41 -0.4(13) . . . 3 ? Br2 C40 C42 C41 178.9(6) . . . 3 ? C53 Br3 C50 C53 0.0 3_645 . . 3_645 ? C52 Br3 C50 C53 99.2(548) 3_645 . . 3_645 ? C54 Br3 C50 C53 -77.8(541) 3_645 . . 3_645 ? C53 Br3 C50 C54 77.8(541) 3_645 . . 3_645 ? C52 Br3 C50 C54 177.1(29) 3_645 . . 3_645 ? C54 Br3 C50 C54 0.0 3_645 . . 3_645 ? C53 Br3 C50 C52 -99.2(548) 3_645 . . 3_645 ? C52 Br3 C50 C52 0.0 3_645 . . 3_645 ? C54 Br3 C50 C52 -177.1(29) 3_645 . . 3_645 ? C53 Br3 C50 C51 79.1(544) 3_645 . . . ? C52 Br3 C50 C51 178.3(21) 3_645 . . . ? C54 Br3 C50 C51 1.2(12) 3_645 . . . ? C53 Br3 C50 C55 -100.5(546) 3_645 . . . ? C52 Br3 C50 C55 -1.2(12) 3_645 . . . ? C54 Br3 C50 C55 -178.3(21) 3_645 . . . ? C53 Br3 C50 C55 77.3(541) 3_645 . . 3_645 ? C52 Br3 C50 C55 176.5(30) 3_645 . . 3_645 ? C54 Br3 C50 C55 -0.5(4) 3_645 . . 3_645 ? C53 Br3 C50 C51 -98.8(548) 3_645 . . 3_645 ? C52 Br3 C50 C51 0.4(3) 3_645 . . 3_645 ? C54 Br3 C50 C51 -176.6(30) 3_645 . . 3_645 ? C53 Br3 C50 C50 -55.6(509) 3_645 . . 3_645 ? C52 Br3 C50 C50 43.6(348) 3_645 . . 3_645 ? C54 Br3 C50 C50 -133.5(370) 3_645 . . 3_645 ? C53 C50 C51 C55 -172.9(58) 3_645 . . 3_645 ? C54 C50 C51 C55 -172.9(59) 3_645 . . 3_645 ? C52 C50 C51 C55 0.0(58) 3_645 . . 3_645 ? C55 C50 C51 C55 4.8(35) . . . 3_645 ? C55 C50 C51 C55 0.0 3_645 . . 3_645 ? C51 C50 C51 C55 3.6(35) 3_645 . . 3_645 ? C50 C50 C51 C55 3.6(30) 3_645 . . 3_645 ? Br3 C50 C51 C55 -174.7(41) . . . 3_645 ? C53 C50 C51 C54 0.0(14) 3_645 . . 3_645 ? C54 C50 C51 C54 0.0 3_645 . . 3_645 ? C52 C50 C51 C54 172.9(76) 3_645 . . 3_645 ? C55 C50 C51 C54 177.7(26) . . . 3_645 ? C55 C50 C51 C54 172.9(59) 3_645 . . 3_645 ? C51 C50 C51 C54 176.5(30) 3_645 . . 3_645 ? C50 C50 C51 C54 176.5(32) 3_645 . . 3_645 ? Br3 C50 C51 C54 -1.8(18) . . . 3_645 ? C53 C50 C51 C52 -177.7(31) 3_645 . . . ? C54 C50 C51 C52 -177.7(26) 3_645 . . . ? C52 C50 C51 C52 -4.8(56) 3_645 . . . ? C55 C50 C51 C52 0.0 . . . . ? C55 C50 C51 C52 -4.8(35) 3_645 . . . ? C51 C50 C51 C52 -1.2(9) 3_645 . . . ? C50 C50 C51 C52 -1.2(7) 3_645 . . . ? Br3 C50 C51 C52 -179.5(11) . . . . ? C53 C50 C51 C50 -176.5(37) 3_645 . . 3_645 ? C54 C50 C51 C50 -176.5(32) 3_645 . . 3_645 ? C52 C50 C51 C50 -3.6(50) 3_645 . . 3_645 ? C55 C50 C51 C50 1.2(7) . . . 3_645 ? C55 C50 C51 C50 -3.6(30) 3_645 . . 3_645 ? C51 C50 C51 C50 0.0(6) 3_645 . . 3_645 ? C50 C50 C51 C50 0.0 3_645 . . 3_645 ? Br3 C50 C51 C50 -178.3(17) . . . 3_645 ? C55 C51 C52 C55 0.0 3_645 . . 3_645 ? C54 C51 C52 C55 0.0(314) 3_645 . . 3_645 ? C50 C51 C52 C55 69.3(316) . . . 3_645 ? C50 C51 C52 C55 67.7(313) 3_645 . . 3_645 ? C55 C51 C52 C50 -67.7(313) 3_645 . . 3_645 ? C54 C51 C52 C50 -67.7(467) 3_645 . . 3_645 ? C50 C51 C52 C50 1.5(10) . . . 3_645 ? C50 C51 C52 C50 0.0 3_645 . . 3_645 ? C55 C51 C52 C53 -69.3(316) 3_645 . . . ? C54 C51 C52 C53 -69.2(471) 3_645 . . . ? C50 C51 C52 C53 0.0 . . . . ? C50 C51 C52 C53 -1.5(10) 3_645 . . . ? C55 C51 C52 Br3 -68.3(315) 3_645 . . 3_645 ? C54 C51 C52 Br3 -68.3(473) 3_645 . . 3_645 ? C50 C51 C52 Br3 0.9(10) . . . 3_645 ? C50 C51 C52 Br3 -0.6(14) 3_645 . . 3_645 ? C55 C52 C53 C50 0.0(11) 3_645 . . 3_645 ? C50 C52 C53 C50 0.0 3_645 . . 3_645 ? C51 C52 C53 C50 2.3(14) . . . 3_645 ? Br3 C52 C53 C50 -176.4(19) 3_645 . . 3_645 ? C55 C52 C53 Br3 176.4(23) 3_645 . . 3_645 ? C50 C52 C53 Br3 176.4(19) 3_645 . . 3_645 ? C51 C52 C53 Br3 178.7(14) . . . 3_645 ? Br3 C52 C53 Br3 0.000(7) 3_645 . . 3_645 ? C55 C52 C53 C54 -2.3(17) 3_645 . . . ? C50 C52 C53 C54 -2.3(14) 3_645 . . . ? C51 C52 C53 C54 0.0 . . . . ? Br3 C52 C53 C54 -178.7(14) 3_645 . . . ? C55 C52 C53 C55 0.0 3_645 . . 3_645 ? C50 C52 C53 C55 0.0(11) 3_645 . . 3_645 ? C51 C52 C53 C55 2.3(17) . . . 3_645 ? Br3 C52 C53 C55 -176.4(23) 3_645 . . 3_645 ? C50 C53 C54 C51 0.0(12) 3_645 . . 3_645 ? Br3 C53 C54 C51 -176.3(24) 3_645 . . 3_645 ? C52 C53 C54 C51 2.3(18) . . . 3_645 ? C55 C53 C54 C51 1.4(18) 3_645 . . 3_645 ? C50 C53 C54 C50 0.0 3_645 . . 3_645 ? Br3 C53 C54 C50 -176.3(20) 3_645 . . 3_645 ? C52 C53 C54 C50 2.3(14) . . . 3_645 ? C55 C53 C54 C50 1.4(10) 3_645 . . 3_645 ? C50 C53 C54 C55 -2.3(14) 3_645 . . . ? Br3 C53 C54 C55 -178.6(15) 3_645 . . . ? C52 C53 C54 C55 0.0 . . . . ? C55 C53 C54 C55 -0.9(7) 3_645 . . . ? C50 C53 C54 Br3 176.3(20) 3_645 . . 3_645 ? Br3 C53 C54 Br3 0.000(7) 3_645 . . 3_645 ? C52 C53 C54 Br3 178.6(15) . . . 3_645 ? C55 C53 C54 Br3 177.7(17) 3_645 . . 3_645 ? C51 C54 C55 C51 0.0 3_645 . . 3_645 ? C50 C54 C55 C51 109.2(329) 3_645 . . 3_645 ? C53 C54 C55 C51 110.7(326) . . . 3_645 ? Br3 C54 C55 C51 109.9(327) 3_645 . . 3_645 ? C51 C54 C55 C52 0.0(299) 3_645 . . 3_645 ? C50 C54 C55 C52 109.1(472) 3_645 . . 3_645 ? C53 C54 C55 C52 110.7(469) . . . 3_645 ? Br3 C54 C55 C52 109.8(467) 3_645 . . 3_645 ? C51 C54 C55 C50 -110.7(326) 3_645 . . . ? C50 C54 C55 C50 -1.6(10) 3_645 . . . ? C53 C54 C55 C50 0.0 . . . . ? Br3 C54 C55 C50 -0.9(10) 3_645 . . . ? C51 C54 C55 C50 -109.2(329) 3_645 . . 3_645 ? C50 C54 C55 C50 0.0 3_645 . . 3_645 ? C53 C54 C55 C50 1.6(10) . . . 3_645 ? Br3 C54 C55 C50 0.7(14) 3_645 . . 3_645 ? C51 C54 C55 C53 -109.2(331) 3_645 . . 3_645 ? C50 C54 C55 C53 0.0(15) 3_645 . . 3_645 ? C53 C54 C55 C53 1.6(21) . . . 3_645 ? Br3 C54 C55 C53 0.7(29) 3_645 . . 3_645 ? C53 C50 C55 C51 172.8(60) 3_645 . . 3_645 ? C54 C50 C55 C51 0.0(60) 3_645 . . 3_645 ? C52 C50 C55 C51 172.8(61) 3_645 . . 3_645 ? C51 C50 C55 C51 -5.0(38) . . . 3_645 ? C55 C50 C55 C51 -3.8(38) 3_645 . . 3_645 ? C51 C50 C55 C51 0.0 3_645 . . 3_645 ? C50 C50 C55 C51 -3.8(33) 3_645 . . 3_645 ? Br3 C50 C55 C51 174.6(44) . . . 3_645 ? C53 C50 C55 C52 0.0(14) 3_645 . . 3_645 ? C54 C50 C55 C52 -172.8(77) 3_645 . . 3_645 ? C52 C50 C55 C52 0.0 3_645 . . 3_645 ? C51 C50 C55 C52 -177.7(26) . . . 3_645 ? C55 C50 C55 C52 -176.5(30) 3_645 . . 3_645 ? C51 C50 C55 C52 -172.8(61) 3_645 . . 3_645 ? C50 C50 C55 C52 -176.5(33) 3_645 . . 3_645 ? Br3 C50 C55 C52 1.8(18) . . . 3_645 ? C53 C50 C55 C54 177.7(31) 3_645 . . . ? C54 C50 C55 C54 5.0(57) 3_645 . . . ? C52 C50 C55 C54 177.7(26) 3_645 . . . ? C51 C50 C55 C54 0.0 . . . . ? C55 C50 C55 C54 1.2(9) 3_645 . . . ? C51 C50 C55 C54 5.0(38) 3_645 . . . ? C50 C50 C55 C54 1.2(7) 3_645 . . . ? Br3 C50 C55 C54 179.5(10) . . . . ? C53 C50 C55 C50 176.5(37) 3_645 . . 3_645 ? C54 C50 C55 C50 3.8(51) 3_645 . . 3_645 ? C52 C50 C55 C50 176.5(33) 3_645 . . 3_645 ? C51 C50 C55 C50 -1.2(7) . . . 3_645 ? C55 C50 C55 C50 0.0(6) 3_645 . . 3_645 ? C51 C50 C55 C50 3.8(33) 3_645 . . 3_645 ? C50 C50 C55 C50 0.0 3_645 . . 3_645 ? Br3 C50 C55 C50 178.3(16) . . . 3_645 ? C53 C50 C55 C53 0.0 3_645 . . 3_645 ? C54 C50 C55 C53 -172.8(86) 3_645 . . 3_645 ? C52 C50 C55 C53 0.0(14) 3_645 . . 3_645 ? C51 C50 C55 C53 -177.7(31) . . . 3_645 ? C55 C50 C55 C53 -176.5(36) 3_645 . . 3_645 ? C51 C50 C55 C53 -172.8(60) 3_645 . . 3_645 ? C50 C50 C55 C53 -176.5(37) 3_645 . . 3_645 ? Br3 C50 C55 C53 1.8(21) . . . 3_645 ? _refine_diff_density_max 1.582 _refine_diff_density_min -0.675 _refine_diff_density_rms 0.081 #==============================================================================