# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_test _database_code_depnum_ccdc_archive 'CCDC 904036' #TrackingRef '15817_web_deposit_cif_file_0_SojiShimizu_1354344518.1-C60.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C80 H50 N8, C60, 3(C6 H5 Br)' _chemical_formula_sum 'C158 H65 Br3 N8' _chemical_formula_weight 2314.91 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' 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 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 15.893(2) _cell_length_b 26.122(4) _cell_length_c 25.301(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.641(2) _cell_angle_gamma 90.00 _cell_volume 10469(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9905 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 27.17 _exptl_crystal_description prism _exptl_crystal_colour green _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.469 _exptl_crystal_density_method ? _exptl_crystal_F_000 4696 _exptl_absorpt_coefficient_mu 1.223 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6404 _exptl_absorpt_correction_T_max 0.7920 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Bruker TXS fine-focus rotating anode' _diffrn_radiation_monochromator 'Bruker Helios multilayered confocal mirror' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.333 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 98861 _diffrn_reflns_av_R_equivalents 0.0367 _diffrn_reflns_av_sigmaI/netI 0.0295 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.29 _diffrn_reflns_theta_max 25.00 _reflns_number_total 18408 _reflns_number_gt 14577 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ;Yadokari-XG 2009 (Wakita, Nemoto et al., 2009) ; _computing_publication_material ;Yadokari-XG 2009 (Wakita, Nemoto et al., 2009) ; _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Due to disorder of the C60 molecule despite the low measurement temperature of 100 K, they were refined under thermally and positionally restrained conditions, using DFIX, DANG, SIMU, ISOR, and DELU commands. Some large electron peaks due to a solvent toluene molecule(s) was found in the unit cell. As we failed to model them properly, the rest molecules were refined without the effect of the solvent molecule(s) by the Platon squeeze technique. Despite using Platon squeeze for smoothing the residual electron densities, some peaks having electron densities greater than 1.0 (< 1.05) are still observed. There are 3404 restraints in the final refinement, of which were 241 for DFIX, 358 for DANG, 609 for DELU, 1278 for SIMU, and 918 for ISOR commands. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+17.0210P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18408 _refine_ls_number_parameters 2118 _refine_ls_number_restraints 3404 _refine_ls_R_factor_all 0.0621 _refine_ls_R_factor_gt 0.0482 _refine_ls_wR_factor_ref 0.1227 _refine_ls_wR_factor_gt 0.1159 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.045 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 153 67 ' ' 2 0.000 0.000 0.500 65 9 ' ' 3 0.000 0.500 0.500 153 67 ' ' 4 0.000 0.500 0.000 65 9 ' ' 5 0.073 0.725 0.633 23 0 ' ' 6 0.073 0.775 0.133 23 0 ' ' 7 0.927 0.225 0.867 23 0 ' ' 8 0.927 0.275 0.367 23 0 ' ' _platon_squeeze_details ; ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1A C 0.0298(4) 0.90871(18) 0.1339(2) 0.0316(12) Uani 0.645(4) 1 d PDU A 1 C2A C 0.1161(4) 0.90903(18) 0.1388(2) 0.0323(12) Uani 0.645(4) 1 d PDU A 1 C3A C 0.1616(5) 0.8904(5) 0.1872(4) 0.0332(18) Uani 0.645(4) 1 d PDU A 1 C4A C 0.1162(5) 0.8734(3) 0.2281(3) 0.0303(18) Uani 0.645(4) 1 d PDU A 1 C5A C 0.0238(5) 0.8736(3) 0.2233(3) 0.0263(16) Uani 0.645(4) 1 d PDU A 1 C6A C -0.0181(5) 0.8905(4) 0.1764(3) 0.0295(18) Uani 0.645(4) 1 d PDU A 1 C7A C -0.0926(5) 0.8633(3) 0.1543(3) 0.0299(17) Uani 0.645(4) 1 d PDU A 1 C8A C -0.0916(5) 0.8638(3) 0.0964(3) 0.0305(18) Uani 0.645(4) 1 d PDU A 1 C9A C -0.0163(5) 0.8925(4) 0.0848(3) 0.0325(17) Uani 0.645(4) 1 d PDU A 1 C10A C 0.0284(5) 0.8771(3) 0.0425(3) 0.0303(16) Uani 0.645(4) 1 d PDU A 1 C11A C 0.1207(4) 0.8770(3) 0.0480(3) 0.0289(15) Uani 0.645(4) 1 d PDU A 1 C12A C 0.1640(5) 0.8929(3) 0.0953(3) 0.0286(16) Uani 0.645(4) 1 d PDU A 1 C13A C 0.2376(5) 0.8647(3) 0.1163(3) 0.0277(17) Uani 0.645(4) 1 d PDU A 1 C14A C 0.2368(5) 0.8623(3) 0.1737(3) 0.0291(17) Uani 0.645(4) 1 d PDU A 1 C15A C 0.2636(6) 0.8192(3) 0.2014(3) 0.0279(17) Uani 0.645(4) 1 d PDU A 1 C16A C 0.2165(5) 0.8014(3) 0.2447(3) 0.0292(17) Uani 0.645(4) 1 d PDU A 1 C17A C 0.1442(5) 0.8280(3) 0.2573(4) 0.0301(18) Uani 0.645(4) 1 d PDU A 1 C18A C 0.0702(4) 0.7993(2) 0.27045(18) 0.0284(11) Uani 0.645(4) 1 d PDU A 1 C19A C -0.0035(5) 0.8276(3) 0.2493(4) 0.0280(18) Uani 0.645(4) 1 d PDU A 1 C20A C -0.0744(5) 0.8014(3) 0.2280(3) 0.0245(17) Uani 0.645(4) 1 d PDU A 1 C21A C -0.1192(7) 0.8194(3) 0.1796(3) 0.0272(18) Uani 0.645(4) 1 d PDU A 1 C22A C -0.1469(3) 0.7751(2) 0.1479(2) 0.0264(11) Uani 0.645(4) 1 d PDU A 1 C23A C -0.1460(3) 0.7760(2) 0.0932(2) 0.0267(11) Uani 0.645(4) 1 d PDU A 1 C24A C -0.1180(7) 0.8214(3) 0.0668(3) 0.0276(17) Uani 0.645(4) 1 d PDU A 1 C25A C -0.0700(5) 0.8057(3) 0.0230(3) 0.0277(16) Uani 0.645(4) 1 d PDU A 1 C26A C 0.0010(4) 0.8331(3) 0.0113(3) 0.0288(16) Uani 0.645(4) 1 d PDU A 1 C27A C 0.0751(3) 0.8049(2) -0.00305(18) 0.0297(11) Uani 0.645(4) 1 d PDU A 1 C28A C 0.1486(5) 0.8327(3) 0.0197(4) 0.0283(17) Uani 0.645(4) 1 d PDU A 1 C29A C 0.2195(5) 0.8055(3) 0.0403(3) 0.0247(17) Uani 0.645(4) 1 d PDU A 1 C30A C 0.2654(8) 0.8221(3) 0.0891(3) 0.0253(17) Uani 0.645(4) 1 d PDU A 1 C31A C 0.2931(3) 0.7767(2) 0.1189(2) 0.0263(11) Uani 0.645(4) 1 d PDU A 1 C32A C 0.2921(3) 0.7754(2) 0.1732(2) 0.0294(11) Uani 0.645(4) 1 d PDU A 1 C33A C 0.2637(6) 0.7299(3) 0.1994(3) 0.0258(17) Uani 0.645(4) 1 d PDU A 1 C34A C 0.2164(5) 0.7457(3) 0.2433(3) 0.0285(17) Uani 0.645(4) 1 d PDU A 1 C35A C 0.1456(5) 0.7184(3) 0.2555(4) 0.0235(16) Uani 0.645(4) 1 d PDU A 1 C36A C 0.0706(4) 0.7464(2) 0.26912(17) 0.0278(11) Uani 0.645(4) 1 d PDU A 1 C37A C -0.0025(5) 0.7186(3) 0.2470(4) 0.0217(16) Uani 0.645(4) 1 d PDU A 1 C38A C -0.0739(5) 0.7456(3) 0.2265(3) 0.0228(17) Uani 0.645(4) 1 d PDU A 1 C39A C -0.1189(7) 0.7295(3) 0.1770(3) 0.0228(17) Uani 0.645(4) 1 d PDU A 1 C40A C -0.0916(4) 0.6870(3) 0.1507(3) 0.0221(16) Uani 0.645(4) 1 d PDU A 1 C41A C -0.0905(4) 0.6883(3) 0.0934(3) 0.0232(16) Uani 0.645(4) 1 d PDU A 1 C42A C -0.1168(5) 0.7321(3) 0.0651(3) 0.0250(16) Uani 0.645(4) 1 d PDU A 1 C43A C -0.0698(5) 0.7500(3) 0.0222(3) 0.0261(16) Uani 0.645(4) 1 d PDU A 1 C44A C 0.0013(5) 0.7234(3) 0.0089(4) 0.0267(18) Uani 0.645(4) 1 d PDU A 1 C45A C 0.0760(4) 0.7521(2) -0.00407(18) 0.0282(11) Uani 0.645(4) 1 d PDU A 1 C46A C 0.1491(5) 0.7238(3) 0.0175(5) 0.0255(18) Uani 0.645(4) 1 d PDU A 1 C47A C 0.2196(5) 0.7501(3) 0.0390(3) 0.0237(16) Uani 0.645(4) 1 d PDU A 1 C48A C 0.2655(6) 0.7323(3) 0.0875(3) 0.0242(16) Uani 0.645(4) 1 d PDU A 1 C49A C 0.2380(4) 0.6884(3) 0.1123(3) 0.0220(16) Uani 0.645(4) 1 d PDU A 1 C50A C 0.2373(5) 0.6876(3) 0.1698(3) 0.0248(16) Uani 0.645(4) 1 d PDU A 1 C51A C 0.1623(5) 0.6588(4) 0.1820(3) 0.0254(17) Uani 0.645(4) 1 d PDU A 1 C52A C 0.1176(5) 0.6743(3) 0.2243(3) 0.0239(16) Uani 0.645(4) 1 d PDU A 1 C53A C 0.0255(5) 0.6743(3) 0.2189(3) 0.0219(15) Uani 0.645(4) 1 d PDU A 1 C54A C -0.0174(5) 0.6588(3) 0.1720(3) 0.0220(16) Uani 0.645(4) 1 d PDU A 1 C55A C 0.0300(3) 0.64277(17) 0.1279(2) 0.0249(11) Uani 0.645(4) 1 d PDU A 1 C56A C -0.0154(5) 0.6610(5) 0.0796(3) 0.0239(17) Uani 0.645(4) 1 d PDU A 1 C57A C 0.0295(6) 0.6777(4) 0.0381(4) 0.0249(18) Uani 0.645(4) 1 d PDU A 1 C58A C 0.1216(6) 0.6778(4) 0.0432(4) 0.0242(18) Uani 0.645(4) 1 d PDU A 1 C59A C 0.1650(5) 0.6607(4) 0.0900(3) 0.0242(17) Uani 0.645(4) 1 d PDU A 1 C60A C 0.1165(3) 0.64275(17) 0.1328(2) 0.0240(10) Uani 0.645(4) 1 d PDU A 1 C1B C 0.0713(6) 0.9069(3) 0.1061(4) 0.0293(18) Uani 0.355(4) 1 d PDU A 2 C2B C 0.0722(7) 0.9068(3) 0.1610(4) 0.0318(19) Uani 0.355(4) 1 d PDU A 2 C3B C -0.0014(8) 0.8896(7) 0.1876(6) 0.027(3) Uani 0.355(4) 1 d PDU A 2 C4B C -0.0718(9) 0.8733(6) 0.1556(6) 0.026(3) Uani 0.355(4) 1 d PDU A 2 C5B C -0.0723(10) 0.8733(6) 0.0975(6) 0.026(3) Uani 0.355(4) 1 d PDU A 2 C6B C -0.0024(8) 0.8893(7) 0.0726(6) 0.028(3) Uani 0.355(4) 1 d PDU A 2 C7B C 0.0253(7) 0.8614(5) 0.0278(5) 0.024(2) Uani 0.355(4) 1 d PDU A 2 C8B C 0.1181(7) 0.8617(5) 0.0323(5) 0.025(2) Uani 0.355(4) 1 d PDU A 2 C9B C 0.1460(8) 0.8900(6) 0.0803(5) 0.023(3) Uani 0.355(4) 1 d PDU A 2 C10B C 0.2159(9) 0.8738(6) 0.1117(5) 0.025(3) Uani 0.355(4) 1 d PDU A 2 C11B C 0.2172(9) 0.8738(5) 0.1695(6) 0.024(3) Uani 0.355(4) 1 d PDU A 2 C12B C 0.1463(9) 0.8894(9) 0.1939(7) 0.030(3) Uani 0.355(4) 1 d PDU A 2 C13B C 0.1200(9) 0.8614(6) 0.2391(6) 0.026(3) Uani 0.355(4) 1 d PDU A 2 C14B C 0.0277(9) 0.8605(5) 0.2343(6) 0.025(3) Uani 0.355(4) 1 d PDU A 2 C15B C -0.0189(9) 0.8186(5) 0.2483(8) 0.024(3) Uani 0.355(4) 1 d PDU A 2 C16B C -0.0925(9) 0.8022(5) 0.2151(6) 0.022(3) Uani 0.355(4) 1 d PDU A 2 C17B C -0.1195(13) 0.8288(6) 0.1698(5) 0.023(3) Uani 0.355(4) 1 d PDU A 2 C18B C -0.1479(5) 0.8002(3) 0.1220(4) 0.0247(18) Uani 0.355(4) 1 d PDU A 2 C19B C -0.1179(14) 0.8286(6) 0.0775(6) 0.026(3) Uani 0.355(4) 1 d PDU A 2 C20B C -0.0923(8) 0.8013(5) 0.0341(5) 0.025(3) Uani 0.355(4) 1 d PDU A 2 C21B C -0.0179(8) 0.8182(4) 0.0089(6) 0.024(3) Uani 0.355(4) 1 d PDU A 2 C22B C 0.0300(6) 0.7733(4) -0.0057(3) 0.0265(18) Uani 0.355(4) 1 d PDU A 2 C23B C 0.1165(6) 0.7735(4) -0.0008(3) 0.0266(19) Uani 0.355(4) 1 d PDU A 2 C24B C 0.1628(9) 0.8186(5) 0.0186(7) 0.025(3) Uani 0.355(4) 1 d PDU A 2 C25B C 0.2368(10) 0.8020(5) 0.0516(6) 0.024(3) Uani 0.355(4) 1 d PDU A 2 C26B C 0.2622(15) 0.8288(6) 0.0974(6) 0.026(3) Uani 0.355(4) 1 d PDU A 2 C27B C 0.2922(5) 0.8007(3) 0.1448(4) 0.0257(18) Uani 0.355(4) 1 d PDU A 2 C28B C 0.2637(12) 0.8289(6) 0.1898(5) 0.027(3) Uani 0.355(4) 1 d PDU A 2 C29B C 0.2379(8) 0.8017(5) 0.2325(6) 0.025(3) Uani 0.355(4) 1 d PDU A 2 C30B C 0.1628(9) 0.8183(5) 0.2572(7) 0.026(3) Uani 0.355(4) 1 d PDU A 2 C31B C 0.1160(5) 0.7745(4) 0.2724(3) 0.0276(18) Uani 0.355(4) 1 d PDU A 2 C32B C 0.0285(5) 0.7739(4) 0.2677(3) 0.0247(18) Uani 0.355(4) 1 d PDU A 2 C33B C -0.0175(9) 0.7298(5) 0.2475(8) 0.023(3) Uani 0.355(4) 1 d PDU A 2 C34B C -0.0918(9) 0.7460(5) 0.2150(6) 0.020(3) Uani 0.355(4) 1 d PDU A 2 C35B C -0.1184(13) 0.7187(6) 0.1700(5) 0.020(3) Uani 0.355(4) 1 d PDU A 2 C36B C -0.1465(5) 0.7472(3) 0.1219(3) 0.0218(17) Uani 0.355(4) 1 d PDU A 2 C37B C -0.1177(9) 0.7185(5) 0.0772(5) 0.020(2) Uani 0.355(4) 1 d PDU A 2 C38B C -0.0916(8) 0.7453(5) 0.0345(5) 0.022(3) Uani 0.355(4) 1 d PDU A 2 C39B C -0.0173(9) 0.7289(5) 0.0095(8) 0.023(3) Uani 0.355(4) 1 d PDU A 2 C40B C 0.0269(10) 0.6861(6) 0.0287(7) 0.020(3) Uani 0.355(4) 1 d PDU A 2 C41B C 0.1193(10) 0.6864(7) 0.0335(7) 0.020(3) Uani 0.355(4) 1 d PDU A 2 C42B C 0.1641(10) 0.7292(6) 0.0193(9) 0.021(3) Uani 0.355(4) 1 d PDU A 2 C43B C 0.2375(9) 0.7464(5) 0.0522(6) 0.021(3) Uani 0.355(4) 1 d PDU A 2 C44B C 0.2639(11) 0.7191(5) 0.0973(5) 0.020(3) Uani 0.355(4) 1 d PDU A 2 C45B C 0.2923(5) 0.7477(3) 0.1452(3) 0.0217(17) Uani 0.355(4) 1 d PDU A 2 C46B C 0.2632(12) 0.7193(5) 0.1893(5) 0.022(3) Uani 0.355(4) 1 d PDU A 2 C47B C 0.2374(8) 0.7460(5) 0.2323(6) 0.025(3) Uani 0.355(4) 1 d PDU A 2 C48B C 0.1624(9) 0.7299(5) 0.2572(7) 0.026(3) Uani 0.355(4) 1 d PDU A 2 C49B C 0.1189(8) 0.6872(5) 0.2386(5) 0.021(3) Uani 0.355(4) 1 d PDU A 2 C50B C 0.0266(8) 0.6867(5) 0.2335(5) 0.022(3) Uani 0.355(4) 1 d PDU A 2 C51B C -0.0004(8) 0.6583(6) 0.1862(5) 0.021(3) Uani 0.355(4) 1 d PDU A 2 C52B C -0.0715(8) 0.6739(5) 0.1550(5) 0.017(2) Uani 0.355(4) 1 d PDU A 2 C53B C -0.0709(8) 0.6742(5) 0.0973(5) 0.020(2) Uani 0.355(4) 1 d PDU A 2 C54B C 0.0000(9) 0.6579(9) 0.0739(6) 0.023(3) Uani 0.355(4) 1 d PDU A 2 C55B C 0.0742(6) 0.6409(3) 0.1062(3) 0.0220(17) Uani 0.355(4) 1 d PDU A 2 C56B C 0.1475(8) 0.6585(8) 0.0808(6) 0.021(3) Uani 0.355(4) 1 d PDU A 2 C57B C 0.2180(9) 0.6744(5) 0.1119(5) 0.019(2) Uani 0.355(4) 1 d PDU A 2 C58B C 0.2176(9) 0.6744(5) 0.1696(5) 0.020(3) Uani 0.355(4) 1 d PDU A 2 C59B C 0.1464(8) 0.6589(7) 0.1940(5) 0.020(3) Uani 0.355(4) 1 d PDU A 2 C60B C 0.0737(5) 0.6408(3) 0.1613(3) 0.0234(17) Uani 0.355(4) 1 d PDU A 2 N1 N 0.06035(13) 0.67591(8) 0.36816(8) 0.0138(5) Uani 1 1 d . . . H64 H 0.0638 0.7066 0.3825 0.017 Uiso 1 1 calc R . . C121 C -0.01377(16) 0.65228(10) 0.35109(10) 0.0135(5) Uani 1 1 d . . . C122 C 0.00759(16) 0.60456(10) 0.32534(10) 0.0138(5) Uani 1 1 d . . . C123 C -0.04278(17) 0.56685(10) 0.29803(10) 0.0160(6) Uani 1 1 d . . . C124 C 0.00108(18) 0.52377(11) 0.28224(11) 0.0210(6) Uani 1 1 d . . . H1 H -0.0303 0.4963 0.2659 0.025 Uiso 1 1 calc R . . C125 C 0.08825(18) 0.51923(11) 0.28933(11) 0.0210(6) Uani 1 1 d . . . H2 H 0.1138 0.4888 0.2777 0.025 Uiso 1 1 calc R . . C126 C 0.13988(17) 0.55752(10) 0.31284(10) 0.0161(6) Uani 1 1 d . . . C127 C 0.09721(17) 0.60020(10) 0.33159(10) 0.0137(5) Uani 1 1 d . . . C128 C 0.12812(16) 0.64585(10) 0.36015(10) 0.0130(5) Uani 1 1 d . . . N2 N 0.20786(14) 0.65428(8) 0.37854(8) 0.0139(5) Uani 1 1 d . . . N3 N 0.19176(14) 0.74511(8) 0.38987(8) 0.0143(5) Uani 1 1 d . . . C129 C 0.23437(16) 0.69983(10) 0.39684(10) 0.0137(5) Uani 1 1 d . . . C130 C 0.31833(16) 0.70915(10) 0.42401(10) 0.0133(5) Uani 1 1 d . . . C131 C 0.38448(16) 0.67615(10) 0.44228(10) 0.0150(5) Uani 1 1 d . . . C132 C 0.45732(17) 0.70034(11) 0.46430(11) 0.0195(6) Uani 1 1 d . . . H3 H 0.5049 0.6799 0.4754 0.023 Uiso 1 1 calc R . . C133 C 0.46327(17) 0.75299(11) 0.47066(11) 0.0189(6) Uani 1 1 d . . . H4 H 0.5148 0.7671 0.4859 0.023 Uiso 1 1 calc R . . C134 C 0.39657(17) 0.78620(10) 0.45562(10) 0.0154(6) Uani 1 1 d . . . C135 C 0.32467(16) 0.76270(10) 0.43025(10) 0.0132(5) Uani 1 1 d . . . C136 C 0.24494(16) 0.78403(10) 0.40669(10) 0.0133(5) Uani 1 1 d . . . N4 N 0.23109(14) 0.83414(8) 0.39951(8) 0.0145(5) Uani 1 1 d . . . N5 N 0.08038(14) 0.82673(8) 0.38848(8) 0.0151(5) Uani 1 1 d . . . H65 H 0.0767 0.7935 0.3935 0.018 Uiso 1 1 calc R . . C137 C 0.15454(17) 0.85264(10) 0.38666(10) 0.0138(5) Uani 1 1 d . . . C138 C 0.13392(17) 0.90591(10) 0.37341(10) 0.0157(6) Uani 1 1 d . . . C139 C 0.18595(18) 0.94828(10) 0.36498(11) 0.0180(6) Uani 1 1 d . . . C140 C 0.14363(19) 0.99524(11) 0.35647(12) 0.0243(6) Uani 1 1 d . . . H5 H 0.1760 1.0254 0.3529 0.029 Uiso 1 1 calc R . . C141 C 0.05635(19) 0.99893(11) 0.35311(12) 0.0242(7) Uani 1 1 d . . . H6 H 0.0314 1.0317 0.3474 0.029 Uiso 1 1 calc R . . C142 C 0.00286(18) 0.95658(10) 0.35773(11) 0.0202(6) Uani 1 1 d . . . C143 C 0.04453(17) 0.90975(10) 0.37000(10) 0.0171(6) Uani 1 1 d . . . C144 C 0.01294(17) 0.85863(10) 0.38160(10) 0.0145(5) Uani 1 1 d . . . N6 N -0.06684(13) 0.84685(8) 0.38878(8) 0.0142(5) Uani 1 1 d . . . N7 N -0.05070(14) 0.75576(8) 0.37770(8) 0.0145(5) Uani 1 1 d . B . C145 C -0.09275(16) 0.79876(10) 0.39239(10) 0.0146(5) Uani 1 1 d . . . C146 C -0.17608(17) 0.78449(10) 0.40828(10) 0.0157(6) Uani 1 1 d . . . C147 C -0.23905(18) 0.81361(11) 0.42982(12) 0.0228(6) Uani 1 1 d . . . C148 C -0.3123(2) 0.78731(12) 0.43846(14) 0.0333(8) Uani 1 1 d . . . H7 H -0.3569 0.8054 0.4530 0.040 Uiso 1 1 calc R . . C149 C -0.3234(2) 0.73552(13) 0.42681(14) 0.0334(8) Uani 1 1 d . B . H8 H -0.3759 0.7199 0.4325 0.040 Uiso 1 1 calc R . . C150 C -0.25953(18) 0.70558(11) 0.40696(12) 0.0233(6) Uani 1 1 d . . . C151 C -0.18503(17) 0.73160(10) 0.39814(10) 0.0163(6) Uani 1 1 d . B . C152 C -0.10499(16) 0.71521(10) 0.37818(10) 0.0144(5) Uani 1 1 d . . . N8 N -0.09063(13) 0.66816(8) 0.36020(8) 0.0141(5) Uani 1 1 d . B . C153 C -0.13472(17) 0.57062(10) 0.28105(10) 0.0178(6) Uani 1 1 d . . . C154 C -0.18508(19) 0.52665(11) 0.27955(13) 0.0267(7) Uani 1 1 d . . . H9 H -0.1622 0.4956 0.2940 0.032 Uiso 1 1 calc R . . C155 C -0.2676(2) 0.52758(13) 0.25740(13) 0.0314(7) Uani 1 1 d . . . H10 H -0.3008 0.4973 0.2569 0.038 Uiso 1 1 calc R . . C156 C -0.3022(2) 0.57224(13) 0.23604(13) 0.0308(7) Uani 1 1 d . . . H11 H -0.3586 0.5727 0.2204 0.037 Uiso 1 1 calc R . . C157 C -0.25339(19) 0.61653(13) 0.23768(12) 0.0271(7) Uani 1 1 d . . . H12 H -0.2767 0.6475 0.2233 0.033 Uiso 1 1 calc R . . C158 C -0.17062(18) 0.61566(11) 0.26023(11) 0.0210(6) Uani 1 1 d . . . H13 H -0.1381 0.6462 0.2615 0.025 Uiso 1 1 calc R . . C159 C 0.40400(17) 0.84080(10) 0.47218(10) 0.0164(6) Uani 1 1 d . . . C160 C 0.47957(18) 0.86724(11) 0.46748(12) 0.0232(6) Uani 1 1 d . . . H14 H 0.5229 0.8518 0.4491 0.028 Uiso 1 1 calc R . . C161 C 0.49215(19) 0.91562(11) 0.48920(13) 0.0284(7) Uani 1 1 d . . . H15 H 0.5438 0.9331 0.4857 0.034 Uiso 1 1 calc R . . C162 C 0.4297(2) 0.93852(11) 0.51595(13) 0.0279(7) Uani 1 1 d . . . H16 H 0.4386 0.9715 0.5313 0.034 Uiso 1 1 calc R . . C163 C 0.35396(19) 0.91312(11) 0.52024(11) 0.0225(6) Uani 1 1 d . . . H17 H 0.3107 0.9288 0.5384 0.027 Uiso 1 1 calc R . . C164 C 0.34113(18) 0.86484(10) 0.49819(10) 0.0183(6) Uani 1 1 d . . . H18 H 0.2887 0.8480 0.5009 0.022 Uiso 1 1 calc R . . C165 C 0.27859(18) 0.94599(10) 0.36009(11) 0.0190(6) Uani 1 1 d . . . C166 C 0.31228(19) 0.91050(11) 0.32647(11) 0.0229(6) Uani 1 1 d . . . H19 H 0.2768 0.8850 0.3098 0.027 Uiso 1 1 calc R . . C167 C 0.39682(19) 0.91201(13) 0.31703(13) 0.0297(7) Uani 1 1 d . . . H20 H 0.4187 0.8880 0.2935 0.036 Uiso 1 1 calc R . . C168 C 0.4497(2) 0.94850(13) 0.34192(14) 0.0356(8) Uani 1 1 d . . . H21 H 0.5078 0.9495 0.3355 0.043 Uiso 1 1 calc R . . C169 C 0.4173(2) 0.98340(13) 0.37611(14) 0.0339(8) Uani 1 1 d . . . H22 H 0.4534 1.0082 0.3935 0.041 Uiso 1 1 calc R . . C170 C 0.3325(2) 0.98222(11) 0.38500(12) 0.0263(7) Uani 1 1 d . . . H23 H 0.3108 1.0064 0.4084 0.032 Uiso 1 1 calc R . . C171 C -0.08959(18) 0.96332(10) 0.34590(11) 0.0211(6) Uani 1 1 d . . . C172 C -0.1295(2) 1.00761(12) 0.36201(14) 0.0298(7) Uani 1 1 d . . . H24 H -0.0986 1.0313 0.3845 0.036 Uiso 1 1 calc R . . C173 C -0.2132(2) 1.01768(12) 0.34575(15) 0.0366(8) Uani 1 1 d . . . H25 H -0.2390 1.0482 0.3570 0.044 Uiso 1 1 calc R . . C174 C -0.2592(2) 0.98360(14) 0.31334(14) 0.0363(8) Uani 1 1 d . . . H26 H -0.3163 0.9908 0.3017 0.044 Uiso 1 1 calc R . . C175 C -0.22152(19) 0.93858(13) 0.29777(13) 0.0296(7) Uani 1 1 d . . . H27 H -0.2533 0.9147 0.2760 0.036 Uiso 1 1 calc R . . C176 C -0.13722(18) 0.92837(11) 0.31404(11) 0.0232(6) Uani 1 1 d . . . H28 H -0.1120 0.8975 0.3034 0.028 Uiso 1 1 calc R . . C177 C -0.23029(19) 0.86802(11) 0.44709(12) 0.0255(7) Uani 1 1 d . . . C178 C -0.1624(2) 0.88360(13) 0.48102(12) 0.0336(8) Uani 1 1 d . . . H29 H -0.1182 0.8600 0.4905 0.040 Uiso 1 1 calc R . . C179 C -0.1575(3) 0.93301(14) 0.50158(14) 0.0451(10) Uani 1 1 d . . . H30 H -0.1108 0.9429 0.5252 0.054 Uiso 1 1 calc R . . C180 C -0.2213(3) 0.96766(13) 0.48738(15) 0.0443(9) Uani 1 1 d . . . H31 H -0.2195 1.0011 0.5021 0.053 Uiso 1 1 calc R . . C181 C -0.2870(2) 0.95340(13) 0.45196(17) 0.0438(10) Uani 1 1 d . . . H32 H -0.3291 0.9778 0.4406 0.053 Uiso 1 1 calc R . . C182 C -0.2927(2) 0.90395(13) 0.43267(15) 0.0370(8) Uani 1 1 d . . . H33 H -0.3397 0.8943 0.4092 0.044 Uiso 1 1 calc R . . C183 C -0.2697(5) 0.6474(3) 0.4026(3) 0.0215(16) Uani 0.619(9) 1 d PDU B 3 C184 C -0.3411(4) 0.6292(2) 0.3710(3) 0.0321(15) Uani 0.619(9) 1 d PDU B 3 H66 H -0.3780 0.6526 0.3520 0.038 Uiso 0.619(9) 1 calc PR B 3 C185 C -0.3569(5) 0.5756(3) 0.3681(3) 0.041(2) Uani 0.619(9) 1 d PDU B 3 H67 H -0.4031 0.5626 0.3460 0.049 Uiso 0.619(9) 1 calc PR B 3 C186 C -0.3024(4) 0.5421(2) 0.3988(3) 0.0443(18) Uani 0.619(9) 1 d PDU B 3 H68 H -0.3136 0.5064 0.3978 0.053 Uiso 0.619(9) 1 calc PR B 3 C187 C -0.2318(4) 0.5605(2) 0.4310(3) 0.0467(18) Uani 0.619(9) 1 d PDU B 3 H69 H -0.1967 0.5373 0.4517 0.056 Uiso 0.619(9) 1 calc PR B 3 C188 C -0.2139(4) 0.6136(2) 0.4320(3) 0.0345(15) Uani 0.619(9) 1 d PDU B 3 H70 H -0.1654 0.6264 0.4521 0.041 Uiso 0.619(9) 1 calc PR B 3 Br1 Br 0.45210(2) 0.603133(17) 0.159841(15) 0.04807(11) Uani 1 1 d DU . . C189 C 0.5270(2) 0.64739(13) 0.12661(13) 0.0350(8) Uani 1 1 d DU . . C190 C 0.6039(2) 0.62870(15) 0.11281(15) 0.0415(9) Uani 1 1 d DU . . H39 H 0.6188 0.5939 0.1192 0.050 Uiso 1 1 calc R . . C191 C 0.6591(3) 0.66164(19) 0.08936(18) 0.0622(12) Uani 1 1 d DU . . H40 H 0.7113 0.6492 0.0788 0.075 Uiso 1 1 calc R . . C192 C 0.6375(3) 0.71263(19) 0.08152(18) 0.0709(15) Uani 1 1 d DU . . H41 H 0.6755 0.7355 0.0665 0.085 Uiso 1 1 calc R . . C193 C 0.5600(4) 0.73016(17) 0.09570(17) 0.0691(14) Uani 1 1 d DU . . H42 H 0.5453 0.7651 0.0900 0.083 Uiso 1 1 calc R . . C194 C 0.5037(3) 0.69771(15) 0.11806(15) 0.0533(11) Uani 1 1 d DU . . H43 H 0.4505 0.7098 0.1273 0.064 Uiso 1 1 calc R . . Br2 Br 0.33848(2) 0.363794(15) 0.457170(18) 0.05040(12) Uani 1 1 d DU . . C195 C 0.4184(2) 0.37385(12) 0.40676(13) 0.0344(8) Uani 1 1 d DU . . C196 C 0.4014(3) 0.35714(14) 0.35416(17) 0.0564(11) Uani 1 1 d DU . . H44 H 0.3498 0.3404 0.3432 0.068 Uiso 1 1 calc R . . C197 C 0.4621(3) 0.36573(16) 0.31855(16) 0.0612(12) Uani 1 1 d DU . . H45 H 0.4518 0.3542 0.2830 0.073 Uiso 1 1 calc R . . C198 C 0.5367(3) 0.39052(16) 0.33356(15) 0.0551(11) Uani 1 1 d DU . . H46 H 0.5770 0.3965 0.3085 0.066 Uiso 1 1 calc R . . C199 C 0.5523(2) 0.40650(14) 0.38526(14) 0.0407(9) Uani 1 1 d DU . . H47 H 0.6038 0.4234 0.3959 0.049 Uiso 1 1 calc R . . C200 C 0.49353(19) 0.39811(12) 0.42196(12) 0.0276(7) Uani 1 1 d DU . . H48 H 0.5051 0.4091 0.4576 0.033 Uiso 1 1 calc R . . Br3 Br 0.28096(3) 0.27891(2) 0.235355(18) 0.06630(15) Uani 1 1 d DU C 3 C201 C 0.3934(2) 0.26626(14) 0.22033(13) 0.0376(8) Uani 1 1 d DU C 3 C202 C 0.4292(2) 0.29663(14) 0.18251(13) 0.0426(9) Uani 1 1 d DU C 3 H76 H 0.3984 0.3237 0.1649 0.051 Uiso 1 1 calc R C 3 C203 C 0.5131(3) 0.28548(17) 0.17165(15) 0.0567(11) Uani 1 1 d DU C 3 H77 H 0.5390 0.3062 0.1467 0.068 Uiso 1 1 calc R C 3 C204 C 0.56096(18) 0.24424(14) 0.19656(12) 0.0323(8) Uani 1 1 d DU C 3 H78 H 0.6153 0.2350 0.1866 0.039 Uiso 1 1 calc R C 3 C205 C 0.5227(3) 0.21918(17) 0.23574(18) 0.0625(12) Uani 1 1 d DU C 3 H79 H 0.5545 0.1942 0.2561 0.075 Uiso 1 1 calc R C 3 C206 C 0.4388(2) 0.22824(15) 0.24769(15) 0.0475(9) Uani 1 1 d DU C 3 H80 H 0.4141 0.2086 0.2740 0.057 Uiso 1 1 calc R C 3 C207 C 0.23300(18) 0.55126(11) 0.31354(10) 0.0186(6) Uani 1 1 d . . . C208 C 0.26986(19) 0.50406(11) 0.32832(12) 0.0239(6) Uani 1 1 d . . . H54 H 0.2362 0.4779 0.3419 0.029 Uiso 1 1 calc R . . C209 C 0.3551(2) 0.49516(12) 0.32341(13) 0.0304(7) Uani 1 1 d . . . H55 H 0.3795 0.4632 0.3339 0.036 Uiso 1 1 calc R . . C210 C 0.4043(2) 0.53259(13) 0.30335(12) 0.0308(7) Uani 1 1 d . . . H56 H 0.4621 0.5262 0.2990 0.037 Uiso 1 1 calc R . . C211 C 0.36898(19) 0.57983(12) 0.28947(12) 0.0272(7) Uani 1 1 d . . . H57 H 0.4033 0.6060 0.2765 0.033 Uiso 1 1 calc R . . C212 C 0.28438(18) 0.58897(11) 0.29447(11) 0.0200(6) Uani 1 1 d . . . H58 H 0.2610 0.6214 0.2847 0.024 Uiso 1 1 calc R . . C213 C 0.38064(17) 0.61926(10) 0.44532(10) 0.0166(6) Uani 1 1 d . . . C214 C 0.31438(18) 0.59424(11) 0.46718(11) 0.0217(6) Uani 1 1 d . . . H59 H 0.2658 0.6130 0.4751 0.026 Uiso 1 1 calc R . . C215 C 0.3185(2) 0.54226(11) 0.47744(12) 0.0277(7) Uani 1 1 d . . . H60 H 0.2733 0.5259 0.4931 0.033 Uiso 1 1 calc R . . C216 C 0.3876(2) 0.51374(11) 0.46517(12) 0.0280(7) Uani 1 1 d . . . H61 H 0.3903 0.4781 0.4725 0.034 Uiso 1 1 calc R . . C217 C 0.4529(2) 0.53794(11) 0.44199(12) 0.0258(7) Uani 1 1 d . . . H62 H 0.5000 0.5186 0.4325 0.031 Uiso 1 1 calc R . . C218 C 0.45014(18) 0.59025(11) 0.43250(11) 0.0207(6) Uani 1 1 d . . . H63 H 0.4958 0.6065 0.4172 0.025 Uiso 1 1 calc R . . C221 C -0.3948(6) 0.5990(3) 0.3474(4) 0.031(2) Uani 0.381(9) 1 d PDU B 4 H71 H -0.4459 0.5939 0.3259 0.037 Uiso 0.381(9) 1 calc PR B 4 C223 C -0.2669(5) 0.5624(3) 0.3969(4) 0.029(2) Uani 0.381(9) 1 d PDU B 4 H72 H -0.2342 0.5337 0.4089 0.035 Uiso 0.381(9) 1 calc PR B 4 C224 C -0.2379(5) 0.6133(3) 0.4091(4) 0.021(2) Uani 0.381(9) 1 d PDU B 4 H73 H -0.1855 0.6183 0.4293 0.025 Uiso 0.381(9) 1 calc PR B 4 C222 C -0.3452(7) 0.5556(3) 0.3665(5) 0.030(3) Uani 0.381(9) 1 d PDU B 4 H74 H -0.3653 0.5219 0.3587 0.036 Uiso 0.381(9) 1 calc PR B 4 C220 C -0.3667(6) 0.6498(3) 0.3609(4) 0.030(2) Uani 0.381(9) 1 d PDU B 4 H75 H -0.4002 0.6786 0.3499 0.036 Uiso 0.381(9) 1 calc PR B 4 C219 C -0.2871(8) 0.6567(4) 0.3913(6) 0.026(3) Uani 0.381(9) 1 d PDU B 4 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1A 0.044(3) 0.011(2) 0.041(3) 0.001(2) 0.013(3) 0.005(2) C2A 0.041(3) 0.011(2) 0.046(3) -0.002(2) 0.012(3) -0.002(2) C3A 0.039(4) 0.022(3) 0.039(3) -0.012(3) 0.009(3) -0.013(3) C4A 0.040(3) 0.024(3) 0.026(4) -0.013(3) 0.003(3) -0.008(3) C5A 0.035(3) 0.018(3) 0.027(4) -0.010(2) 0.010(3) -0.001(3) C6A 0.035(4) 0.017(3) 0.038(3) -0.004(3) 0.010(3) 0.005(3) C7A 0.027(4) 0.024(4) 0.040(3) -0.001(3) 0.008(3) 0.009(3) C8A 0.023(3) 0.029(4) 0.039(3) 0.012(3) 0.005(3) 0.014(3) C9A 0.038(3) 0.025(3) 0.036(3) 0.014(3) 0.013(3) 0.013(3) C10A 0.041(3) 0.022(3) 0.027(3) 0.016(2) 0.002(3) 0.003(3) C11A 0.039(3) 0.023(3) 0.027(3) 0.013(2) 0.014(3) 0.000(3) C12A 0.035(4) 0.020(3) 0.033(3) 0.008(3) 0.011(3) -0.007(3) C13A 0.023(3) 0.024(3) 0.038(3) 0.005(3) 0.008(2) -0.011(3) C14A 0.024(3) 0.028(4) 0.036(3) -0.010(3) 0.005(3) -0.015(3) C15A 0.022(3) 0.032(3) 0.028(3) -0.005(3) -0.003(3) -0.011(3) C16A 0.025(4) 0.043(3) 0.019(3) -0.006(2) -0.005(2) -0.010(3) C17A 0.034(4) 0.036(3) 0.019(3) -0.015(3) 0.000(3) -0.005(3) C18A 0.039(3) 0.037(3) 0.009(2) -0.007(2) 0.004(2) -0.003(3) C19A 0.035(3) 0.032(3) 0.018(3) -0.012(3) 0.015(3) -0.005(3) C20A 0.025(4) 0.029(3) 0.021(3) -0.002(2) 0.014(3) 0.003(3) C21A 0.022(3) 0.027(3) 0.034(4) 0.000(3) 0.011(3) 0.006(3) C22A 0.016(2) 0.032(3) 0.032(3) 0.003(2) 0.005(2) 0.002(2) C23A 0.016(2) 0.033(3) 0.031(3) 0.006(2) -0.0013(19) 0.0030(19) C24A 0.020(3) 0.035(3) 0.027(3) 0.012(3) -0.003(3) 0.010(3) C25A 0.023(3) 0.041(3) 0.019(3) 0.011(2) -0.005(2) 0.008(3) C26A 0.034(3) 0.034(4) 0.018(3) 0.014(3) -0.003(3) 0.004(3) C27A 0.033(3) 0.044(3) 0.013(2) 0.010(2) 0.0049(19) 0.004(2) C28A 0.034(3) 0.032(4) 0.020(3) 0.010(3) 0.012(3) -0.001(3) C29A 0.025(4) 0.032(3) 0.019(3) 0.004(2) 0.012(3) -0.005(3) C30A 0.019(3) 0.030(3) 0.029(3) 0.004(3) 0.014(3) -0.007(3) C31A 0.016(2) 0.032(3) 0.031(3) 0.000(2) 0.0059(19) -0.001(2) C32A 0.018(2) 0.040(3) 0.030(3) 0.000(2) -0.002(2) -0.003(2) C33A 0.018(3) 0.033(3) 0.024(3) 0.003(3) -0.007(3) 0.002(3) C34A 0.027(4) 0.042(3) 0.015(3) 0.000(2) -0.010(2) 0.003(3) C35A 0.029(3) 0.032(3) 0.009(2) 0.009(3) -0.004(2) -0.002(3) C36A 0.040(3) 0.037(3) 0.007(2) 0.0024(19) 0.0030(19) -0.004(3) C37A 0.031(3) 0.025(3) 0.010(2) 0.009(3) 0.007(3) -0.005(3) C38A 0.025(4) 0.029(3) 0.016(3) 0.000(2) 0.011(2) -0.005(3) C39A 0.020(3) 0.025(3) 0.025(3) 0.003(2) 0.009(3) -0.003(3) C40A 0.019(3) 0.021(3) 0.026(3) 0.005(2) -0.001(2) -0.007(2) C41A 0.019(3) 0.024(4) 0.026(3) -0.005(3) -0.003(2) -0.005(2) C42A 0.019(3) 0.034(3) 0.021(3) 0.003(3) -0.006(3) -0.004(3) C43A 0.021(3) 0.044(3) 0.012(3) 0.004(2) -0.007(2) -0.002(3) C44A 0.028(3) 0.040(3) 0.011(3) -0.010(3) -0.006(3) 0.000(3) C45A 0.034(3) 0.043(3) 0.008(2) -0.002(2) 0.003(2) 0.002(3) C46A 0.028(3) 0.037(4) 0.013(3) -0.007(3) 0.007(3) 0.004(3) C47A 0.023(3) 0.033(3) 0.016(3) 0.002(2) 0.011(2) 0.007(3) C48A 0.017(3) 0.029(3) 0.027(3) 0.000(3) 0.007(3) 0.006(3) C49A 0.015(3) 0.022(3) 0.028(3) -0.005(3) -0.002(2) 0.004(2) C50A 0.019(3) 0.025(4) 0.029(3) 0.007(3) -0.003(2) 0.005(2) C51A 0.029(3) 0.022(3) 0.025(3) 0.008(3) -0.001(2) 0.006(3) C52A 0.031(3) 0.018(3) 0.023(3) 0.007(2) 0.000(3) 0.002(2) C53A 0.030(3) 0.016(3) 0.021(3) 0.008(2) 0.006(3) -0.002(2) C54A 0.027(3) 0.016(3) 0.023(3) 0.005(3) 0.001(2) -0.008(2) C55A 0.033(3) 0.014(2) 0.027(2) -0.0011(19) 0.001(2) -0.0015(19) C56A 0.028(4) 0.023(3) 0.020(3) -0.010(3) -0.001(3) -0.008(3) C57A 0.030(3) 0.025(4) 0.018(4) -0.010(3) -0.005(3) 0.001(3) C58A 0.031(3) 0.023(3) 0.019(4) -0.008(3) 0.005(3) 0.002(3) C59A 0.024(3) 0.022(3) 0.027(3) -0.005(3) 0.003(3) 0.008(3) C60A 0.031(3) 0.013(2) 0.028(2) -0.0008(19) 0.000(2) 0.0024(19) C1B 0.033(4) 0.016(3) 0.041(4) 0.004(3) 0.012(4) -0.002(3) C2B 0.036(4) 0.016(4) 0.044(4) -0.006(3) 0.009(4) -0.004(3) C3B 0.027(5) 0.020(4) 0.034(5) -0.005(4) 0.006(4) 0.001(4) C4B 0.023(5) 0.023(5) 0.034(4) 0.000(4) 0.010(4) 0.009(4) C5B 0.025(5) 0.020(5) 0.033(4) 0.005(4) -0.001(4) 0.008(4) C6B 0.029(4) 0.021(4) 0.035(5) 0.008(4) 0.008(4) 0.005(4) C7B 0.026(4) 0.025(5) 0.023(5) 0.011(4) 0.005(4) 0.002(4) C8B 0.031(4) 0.023(5) 0.022(5) 0.009(4) 0.007(4) -0.002(4) C9B 0.025(4) 0.018(4) 0.028(5) 0.003(4) 0.007(4) -0.004(4) C10B 0.023(5) 0.021(5) 0.031(4) -0.004(4) 0.004(4) -0.005(4) C11B 0.024(5) 0.015(4) 0.034(4) -0.003(4) 0.003(4) -0.008(4) C12B 0.030(5) 0.022(5) 0.038(5) -0.011(4) 0.008(4) -0.007(4) C13B 0.027(4) 0.026(5) 0.024(5) -0.012(4) 0.002(4) -0.004(4) C14B 0.032(4) 0.020(5) 0.022(5) -0.008(4) 0.002(4) 0.007(4) C15B 0.027(5) 0.028(5) 0.018(4) -0.009(4) 0.008(4) 0.001(4) C16B 0.019(5) 0.028(4) 0.021(5) -0.007(4) 0.007(4) -0.001(4) C17B 0.018(4) 0.027(5) 0.026(4) -0.001(4) 0.009(4) 0.006(4) C18B 0.013(3) 0.032(4) 0.029(4) 0.005(4) 0.003(3) 0.004(3) C19B 0.019(4) 0.032(5) 0.028(5) 0.008(4) -0.001(4) 0.006(4) C20B 0.020(5) 0.034(4) 0.020(5) 0.014(4) -0.004(4) 0.000(4) C21B 0.025(5) 0.030(5) 0.018(4) 0.012(4) -0.005(4) 0.001(4) C22B 0.030(4) 0.036(4) 0.012(3) 0.006(3) -0.001(3) 0.000(4) C23B 0.031(4) 0.035(4) 0.016(3) 0.001(3) 0.010(3) -0.002(4) C24B 0.028(5) 0.030(5) 0.018(4) 0.008(4) 0.013(4) 0.002(4) C25B 0.019(5) 0.030(4) 0.023(5) 0.004(4) 0.012(4) 0.000(4) C26B 0.022(5) 0.029(5) 0.028(5) 0.001(4) 0.005(4) -0.006(4) C27B 0.016(3) 0.033(4) 0.028(4) -0.004(4) 0.004(3) -0.006(3) C28B 0.022(4) 0.031(5) 0.027(5) -0.001(4) -0.001(4) -0.005(4) C29B 0.019(5) 0.034(4) 0.020(5) -0.008(4) -0.002(4) -0.005(4) C30B 0.023(5) 0.036(5) 0.017(4) -0.010(4) -0.006(4) -0.002(4) C31B 0.031(4) 0.042(4) 0.010(3) -0.005(3) 0.001(3) -0.005(4) C32B 0.027(4) 0.035(4) 0.013(3) -0.004(3) 0.005(3) -0.001(4) C33B 0.022(5) 0.030(5) 0.018(4) 0.005(4) 0.007(4) -0.001(4) C34B 0.018(5) 0.027(4) 0.018(5) 0.007(4) 0.005(4) 0.000(4) C35B 0.016(4) 0.026(5) 0.018(4) 0.001(4) 0.002(4) -0.003(4) C36B 0.012(3) 0.028(4) 0.025(4) 0.005(4) 0.001(3) -0.004(3) C37B 0.014(4) 0.026(5) 0.019(4) 0.003(4) -0.004(4) -0.008(4) C38B 0.017(5) 0.031(4) 0.017(5) 0.006(4) -0.005(4) -0.004(4) C39B 0.024(5) 0.030(4) 0.014(4) 0.003(4) -0.001(4) -0.004(4) C40B 0.027(4) 0.020(5) 0.014(5) -0.008(4) 0.004(4) -0.006(4) C41B 0.029(4) 0.020(5) 0.012(5) -0.008(4) 0.000(4) 0.003(4) C42B 0.026(5) 0.027(4) 0.013(5) -0.002(4) 0.009(4) 0.001(4) C43B 0.019(5) 0.024(4) 0.021(5) -0.003(4) 0.007(4) -0.002(4) C44B 0.017(4) 0.025(5) 0.018(4) -0.002(4) 0.002(4) 0.000(4) C45B 0.015(3) 0.027(4) 0.023(4) -0.003(3) -0.001(3) 0.001(3) C46B 0.018(4) 0.027(5) 0.023(5) 0.000(4) -0.001(4) 0.004(4) C47B 0.018(5) 0.034(4) 0.022(5) 0.002(4) -0.003(4) -0.003(4) C48B 0.025(5) 0.035(5) 0.018(4) 0.005(4) -0.001(4) -0.003(4) C49B 0.024(4) 0.025(5) 0.015(5) 0.010(4) -0.003(4) 0.003(4) C50B 0.027(4) 0.023(5) 0.017(5) 0.008(4) 0.000(4) -0.002(4) C51B 0.025(4) 0.019(4) 0.020(5) 0.007(4) 0.003(4) -0.004(4) C52B 0.020(5) 0.015(5) 0.016(4) -0.001(3) 0.003(4) -0.007(4) C53B 0.020(5) 0.018(5) 0.022(4) 0.002(4) -0.003(4) -0.005(4) C54B 0.024(5) 0.020(5) 0.025(5) -0.007(4) 0.001(4) -0.004(4) C55B 0.025(4) 0.015(3) 0.027(4) -0.005(3) 0.004(4) -0.001(3) C56B 0.025(5) 0.018(4) 0.021(5) -0.006(4) 0.001(4) 0.000(4) C57B 0.020(5) 0.017(5) 0.022(4) -0.003(4) 0.006(4) 0.002(4) C58B 0.019(5) 0.017(5) 0.023(4) 0.001(4) -0.002(4) 0.007(4) C59B 0.022(4) 0.019(4) 0.019(5) 0.011(4) 0.001(4) 0.006(4) C60B 0.029(4) 0.013(3) 0.028(4) 0.009(3) 0.004(3) 0.004(3) N1 0.0155(11) 0.0113(11) 0.0146(11) -0.0009(9) 0.0004(9) 0.0000(9) C121 0.0189(14) 0.0129(13) 0.0087(12) 0.0046(10) 0.0004(10) -0.0011(11) C122 0.0178(14) 0.0129(13) 0.0106(12) 0.0029(10) 0.0015(10) -0.0006(11) C123 0.0205(14) 0.0151(13) 0.0124(13) 0.0000(10) 0.0023(11) -0.0027(11) C124 0.0245(16) 0.0177(14) 0.0206(15) -0.0070(12) -0.0002(12) -0.0050(12) C125 0.0244(16) 0.0171(14) 0.0218(15) -0.0048(11) 0.0034(12) 0.0032(12) C126 0.0200(14) 0.0167(14) 0.0118(13) 0.0006(10) 0.0015(11) -0.0003(11) C127 0.0192(14) 0.0149(13) 0.0071(12) 0.0019(10) 0.0016(10) -0.0011(11) C128 0.0178(14) 0.0117(13) 0.0097(12) 0.0037(10) 0.0018(10) 0.0002(10) N2 0.0164(11) 0.0144(11) 0.0108(11) -0.0013(9) 0.0006(9) 0.0003(9) N3 0.0162(11) 0.0129(11) 0.0139(11) -0.0005(9) 0.0028(9) 0.0010(9) C129 0.0149(13) 0.0165(14) 0.0102(13) -0.0019(10) 0.0042(10) 0.0016(11) C130 0.0140(13) 0.0156(13) 0.0105(12) 0.0000(10) 0.0016(10) 0.0000(11) C131 0.0136(13) 0.0181(14) 0.0141(13) 0.0001(11) 0.0050(10) 0.0026(11) C132 0.0147(14) 0.0187(14) 0.0248(15) 0.0013(12) -0.0002(11) 0.0050(11) C133 0.0133(13) 0.0203(15) 0.0227(15) -0.0001(12) -0.0004(11) -0.0016(11) C134 0.0170(14) 0.0162(14) 0.0133(13) 0.0002(11) 0.0035(10) -0.0001(11) C135 0.0126(13) 0.0157(13) 0.0118(13) -0.0004(10) 0.0037(10) 0.0025(10) C136 0.0156(13) 0.0166(14) 0.0082(12) 0.0002(10) 0.0034(10) -0.0001(11) N4 0.0160(12) 0.0149(11) 0.0126(11) -0.0006(9) 0.0004(9) -0.0002(9) N5 0.0170(12) 0.0118(11) 0.0160(11) -0.0014(9) -0.0010(9) 0.0021(9) C137 0.0181(14) 0.0114(13) 0.0119(13) -0.0023(10) 0.0011(10) -0.0002(11) C138 0.0200(14) 0.0154(13) 0.0115(13) 0.0003(10) 0.0005(11) 0.0027(11) C139 0.0224(15) 0.0152(14) 0.0159(14) 0.0015(11) -0.0012(11) -0.0018(11) C140 0.0258(16) 0.0159(14) 0.0313(17) 0.0017(12) 0.0029(13) -0.0038(12) C141 0.0253(16) 0.0153(14) 0.0322(17) 0.0045(12) 0.0028(13) 0.0040(12) C142 0.0237(15) 0.0168(14) 0.0206(15) 0.0017(11) 0.0040(12) 0.0020(12) C143 0.0201(14) 0.0164(14) 0.0149(13) -0.0005(11) 0.0024(11) 0.0026(11) C144 0.0192(14) 0.0152(13) 0.0088(12) -0.0020(10) 0.0001(10) 0.0025(11) N6 0.0150(11) 0.0152(11) 0.0123(11) 0.0007(9) 0.0007(9) 0.0019(9) N7 0.0169(11) 0.0144(11) 0.0119(11) 0.0002(9) -0.0004(9) 0.0010(9) C145 0.0162(13) 0.0177(14) 0.0095(12) 0.0011(10) -0.0010(10) 0.0032(11) C146 0.0164(14) 0.0192(14) 0.0109(13) 0.0050(11) -0.0016(10) 0.0045(11) C147 0.0199(15) 0.0250(16) 0.0243(15) 0.0071(12) 0.0059(12) 0.0077(12) C148 0.0216(16) 0.0301(18) 0.050(2) 0.0073(15) 0.0165(15) 0.0102(14) C149 0.0182(16) 0.0382(19) 0.045(2) 0.0102(16) 0.0130(14) 0.0007(14) C150 0.0202(15) 0.0268(16) 0.0230(15) 0.0017(12) 0.0026(12) -0.0031(12) C151 0.0166(14) 0.0200(14) 0.0123(13) 0.0029(11) 0.0006(11) 0.0011(11) C152 0.0155(13) 0.0181(14) 0.0091(12) 0.0033(10) -0.0012(10) 0.0007(11) N8 0.0155(12) 0.0151(11) 0.0119(11) 0.0012(9) 0.0018(9) -0.0004(9) C153 0.0200(14) 0.0196(14) 0.0142(13) -0.0044(11) 0.0038(11) -0.0016(12) C154 0.0259(16) 0.0171(15) 0.0371(18) -0.0039(13) 0.0022(14) -0.0050(12) C155 0.0229(16) 0.0317(18) 0.0396(19) -0.0120(15) 0.0028(14) -0.0114(14) C156 0.0205(16) 0.0412(19) 0.0297(17) -0.0088(15) -0.0046(13) -0.0045(14) C157 0.0216(16) 0.0341(17) 0.0251(16) -0.0014(13) -0.0013(12) 0.0034(13) C158 0.0242(15) 0.0201(15) 0.0184(14) -0.0018(12) 0.0008(12) -0.0037(12) C159 0.0152(14) 0.0181(14) 0.0150(13) 0.0012(11) -0.0046(11) -0.0007(11) C160 0.0153(14) 0.0191(15) 0.0351(17) 0.0012(13) 0.0023(12) 0.0012(12) C161 0.0201(15) 0.0182(15) 0.046(2) 0.0008(14) -0.0009(14) -0.0065(12) C162 0.0311(17) 0.0153(15) 0.0358(18) -0.0050(13) -0.0072(14) -0.0029(13) C163 0.0270(16) 0.0207(15) 0.0198(15) -0.0007(12) 0.0015(12) 0.0039(12) C164 0.0199(14) 0.0194(14) 0.0154(14) 0.0014(11) 0.0002(11) -0.0011(12) C165 0.0212(15) 0.0142(14) 0.0215(15) 0.0071(11) 0.0003(12) 0.0000(11) C166 0.0242(16) 0.0225(15) 0.0218(15) 0.0025(12) 0.0005(12) -0.0011(12) C167 0.0241(16) 0.0344(18) 0.0314(17) 0.0046(14) 0.0065(13) 0.0037(14) C168 0.0200(16) 0.042(2) 0.045(2) 0.0135(17) 0.0046(15) -0.0031(15) C169 0.0246(17) 0.0322(18) 0.043(2) 0.0068(15) -0.0056(15) -0.0100(14) C170 0.0302(17) 0.0176(15) 0.0305(17) 0.0019(12) -0.0014(13) -0.0028(13) C171 0.0225(15) 0.0164(14) 0.0250(15) 0.0109(12) 0.0051(12) 0.0037(12) C172 0.0259(17) 0.0205(16) 0.044(2) 0.0058(14) 0.0066(14) 0.0028(13) C173 0.0277(18) 0.0245(17) 0.059(2) 0.0109(16) 0.0098(16) 0.0116(14) C174 0.0205(16) 0.045(2) 0.044(2) 0.0206(17) 0.0053(15) 0.0083(15) C175 0.0231(16) 0.0353(18) 0.0301(17) 0.0129(14) -0.0001(13) 0.0003(14) C176 0.0243(16) 0.0231(15) 0.0224(15) 0.0095(12) 0.0028(12) 0.0020(12) C177 0.0293(17) 0.0228(16) 0.0265(16) 0.0050(13) 0.0145(13) 0.0094(13) C178 0.048(2) 0.0296(17) 0.0234(16) 0.0004(14) 0.0016(15) 0.0170(15) C179 0.075(3) 0.035(2) 0.0245(18) -0.0057(15) 0.0021(18) 0.0123(19) C180 0.068(3) 0.0247(18) 0.043(2) -0.0024(16) 0.020(2) 0.0144(18) C181 0.043(2) 0.0237(18) 0.068(3) 0.0118(17) 0.024(2) 0.0170(16) C182 0.0313(18) 0.0286(18) 0.053(2) 0.0087(16) 0.0127(16) 0.0066(14) C183 0.019(3) 0.020(3) 0.028(4) -0.001(3) 0.014(2) -0.008(3) C184 0.025(3) 0.037(3) 0.036(3) -0.009(3) 0.008(2) -0.011(3) C185 0.035(4) 0.040(4) 0.050(4) -0.013(4) 0.016(3) -0.017(3) C186 0.050(4) 0.032(3) 0.054(4) -0.008(3) 0.022(3) -0.018(3) C187 0.062(4) 0.031(3) 0.047(4) 0.007(3) 0.004(3) -0.004(3) C188 0.043(3) 0.031(3) 0.030(3) 0.007(3) 0.001(3) -0.004(2) Br1 0.0422(2) 0.0684(3) 0.0353(2) 0.00208(18) 0.01287(16) 0.00194(19) C189 0.042(2) 0.0370(19) 0.0249(17) -0.0010(14) -0.0068(14) 0.0026(15) C190 0.0337(19) 0.044(2) 0.046(2) 0.0085(17) -0.0030(16) 0.0014(16) C191 0.035(2) 0.094(3) 0.056(3) 0.016(2) -0.0088(19) -0.018(2) C192 0.076(3) 0.074(3) 0.056(3) 0.031(2) -0.035(2) -0.044(3) C193 0.118(4) 0.040(2) 0.044(3) 0.0072(19) -0.028(3) -0.012(3) C194 0.081(3) 0.044(2) 0.032(2) -0.0022(17) -0.0096(19) 0.021(2) Br2 0.0317(2) 0.0420(2) 0.0765(3) 0.0181(2) -0.00210(18) -0.00853(16) C195 0.044(2) 0.0198(16) 0.0364(18) 0.0010(14) -0.0117(15) 0.0031(14) C196 0.083(3) 0.0267(19) 0.054(2) -0.0056(18) -0.031(2) -0.0023(19) C197 0.109(4) 0.044(2) 0.030(2) -0.0095(18) -0.006(2) 0.025(2) C198 0.071(3) 0.059(3) 0.036(2) -0.0021(19) 0.012(2) 0.034(2) C199 0.039(2) 0.043(2) 0.041(2) 0.0027(16) 0.0047(16) 0.0185(16) C200 0.0286(16) 0.0260(16) 0.0272(16) -0.0020(13) -0.0038(13) 0.0103(13) Br3 0.0393(2) 0.1129(4) 0.0468(3) -0.0209(3) 0.00442(18) 0.0083(2) C201 0.0360(18) 0.049(2) 0.0275(17) -0.0086(15) 0.0014(14) -0.0053(16) C202 0.056(2) 0.049(2) 0.0230(17) -0.0007(15) 0.0049(16) -0.0036(18) C203 0.063(3) 0.077(3) 0.032(2) -0.0148(19) 0.0163(18) -0.028(2) C204 0.0118(14) 0.062(2) 0.0230(16) -0.0101(15) -0.0018(12) 0.0005(14) C205 0.050(2) 0.061(3) 0.072(3) -0.007(2) -0.019(2) 0.012(2) C206 0.051(2) 0.047(2) 0.043(2) 0.0103(17) -0.0007(18) -0.0118(18) C207 0.0236(15) 0.0206(14) 0.0114(13) -0.0070(11) 0.0000(11) 0.0030(12) C208 0.0265(16) 0.0220(15) 0.0228(15) -0.0024(12) -0.0011(12) 0.0031(13) C209 0.0295(17) 0.0285(17) 0.0318(18) -0.0041(14) -0.0055(14) 0.0134(14) C210 0.0196(16) 0.044(2) 0.0276(17) -0.0105(15) -0.0025(13) 0.0070(14) C211 0.0237(16) 0.0356(18) 0.0226(16) -0.0054(13) 0.0045(13) -0.0062(14) C212 0.0240(15) 0.0220(15) 0.0141(14) -0.0020(11) 0.0020(11) 0.0020(12) C213 0.0179(14) 0.0164(14) 0.0146(13) -0.0006(11) -0.0031(11) 0.0024(11) C214 0.0224(15) 0.0200(15) 0.0225(15) 0.0024(12) 0.0017(12) 0.0023(12) C215 0.0336(18) 0.0204(16) 0.0294(17) 0.0040(13) 0.0034(14) -0.0028(13) C216 0.0409(19) 0.0140(14) 0.0279(17) 0.0009(12) -0.0052(14) 0.0024(13) C217 0.0285(17) 0.0221(16) 0.0261(16) -0.0059(12) -0.0021(13) 0.0099(13) C218 0.0190(15) 0.0207(15) 0.0222(15) -0.0022(12) 0.0013(12) 0.0034(12) C221 0.032(4) 0.029(4) 0.033(4) 0.002(3) 0.005(3) -0.005(3) C223 0.025(4) 0.026(4) 0.038(5) -0.002(4) 0.015(4) -0.010(3) C224 0.016(4) 0.021(4) 0.027(5) -0.002(4) 0.012(3) -0.004(3) C222 0.031(5) 0.024(4) 0.037(5) 0.003(4) 0.013(4) -0.004(4) C220 0.027(4) 0.031(4) 0.031(4) 0.004(4) 0.004(3) -0.001(4) C219 0.022(5) 0.032(5) 0.024(5) 0.003(4) 0.009(4) 0.006(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1A C2A 1.367(8) . ? C1A C6A 1.449(9) . ? C1A C9A 1.453(10) . ? C2A C12A 1.452(9) . ? C2A C3A 1.455(9) . ? C3A C4A 1.382(9) . ? C3A C14A 1.465(10) . ? C4A C17A 1.449(9) . ? C4A C5A 1.464(9) . ? C5A C6A 1.384(9) . ? C5A C19A 1.453(9) . ? C6A C7A 1.452(9) . ? C7A C21A 1.396(9) . ? C7A C8A 1.466(9) . ? C8A C24A 1.382(10) . ? C8A C9A 1.462(9) . ? C9A C10A 1.391(9) . ? C10A C26A 1.442(9) . ? C10A C11A 1.461(9) . ? C11A C12A 1.395(8) . ? C11A C28A 1.450(9) . ? C12A C13A 1.448(9) . ? C13A C30A 1.398(9) . ? C13A C14A 1.454(9) . ? C14A C15A 1.377(9) . ? C15A C32A 1.441(9) . ? C15A C16A 1.450(9) . ? C16A C17A 1.402(9) . ? C16A C34A 1.457(9) . ? C17A C18A 1.457(9) . ? C18A C36A 1.381(7) . ? C18A C19A 1.451(9) . ? C19A C20A 1.388(9) . ? C20A C21A 1.445(9) . ? C20A C38A 1.458(9) . ? C21A C22A 1.455(9) . ? C22A C23A 1.386(7) . ? C22A C39A 1.450(9) . ? C23A C42A 1.445(8) . ? C23A C24A 1.449(9) . ? C24A C25A 1.454(9) . ? C25A C26A 1.388(9) . ? C25A C43A 1.456(9) . ? C26A C27A 1.460(8) . ? C27A C45A 1.380(7) . ? C27A C28A 1.454(8) . ? C28A C29A 1.396(9) . ? C29A C47A 1.449(9) . ? C29A C30A 1.449(10) . ? C30A C31A 1.453(9) . ? C31A C32A 1.375(7) . ? C31A C48A 1.455(8) . ? C32A C33A 1.450(9) . ? C33A C50A 1.381(9) . ? C33A C34A 1.450(9) . ? C34A C35A 1.388(9) . ? C35A C52A 1.445(8) . ? C35A C36A 1.463(9) . ? C36A C37A 1.445(8) . ? C37A C38A 1.399(9) . ? C37A C53A 1.447(9) . ? C38A C39A 1.452(9) . ? C39A C40A 1.385(9) . ? C40A C41A 1.451(9) . ? C40A C54A 1.455(8) . ? C41A C42A 1.396(8) . ? C41A C56A 1.458(9) . ? C42A C43A 1.443(8) . ? C43A C44A 1.391(9) . ? C44A C57A 1.454(10) . ? C44A C45A 1.463(9) . ? C45A C46A 1.446(9) . ? C46A C47A 1.388(9) . ? C46A C58A 1.450(10) . ? C47A C48A 1.452(8) . ? C48A C49A 1.394(8) . ? C49A C59A 1.444(9) . ? C49A C50A 1.456(9) . ? C50A C51A 1.463(9) . ? C51A C52A 1.392(9) . ? C51A C60A 1.452(8) . ? C52A C53A 1.460(8) . ? C53A C54A 1.382(8) . ? C54A C55A 1.457(8) . ? C55A C60A 1.371(7) . ? C55A C56A 1.448(9) . ? C56A C57A 1.387(10) . ? C57A C58A 1.459(9) . ? C58A C59A 1.394(9) . ? C59A C60A 1.457(9) . ? C1B C2B 1.389(12) . ? C1B C6B 1.462(14) . ? C1B C9B 1.467(16) . ? C2B C12B 1.457(14) . ? C2B C3B 1.466(14) . ? C3B C4B 1.393(14) . ? C3B C14B 1.448(14) . ? C4B C17B 1.449(14) . ? C4B C5B 1.469(14) . ? C5B C6B 1.385(14) . ? C5B C19B 1.444(14) . ? C6B C7B 1.447(14) . ? C7B C21B 1.386(13) . ? C7B C8B 1.471(13) . ? C8B C24B 1.389(13) . ? C8B C9B 1.462(13) . ? C9B C10B 1.379(13) . ? C10B C26B 1.449(15) . ? C10B C11B 1.460(14) . ? C11B C12B 1.390(14) . ? C11B C28B 1.456(14) . ? C12B C13B 1.449(15) . ? C13B C30B 1.374(14) . ? C13B C14B 1.462(14) . ? C14B C15B 1.384(14) . ? C15B C16B 1.448(14) . ? C15B C32B 1.453(14) . ? C16B C17B 1.380(14) . ? C16B C34B 1.467(14) . ? C17B C18B 1.460(14) . ? C18B C36B 1.385(11) . ? C18B C19B 1.461(14) . ? C19B C20B 1.397(14) . ? C20B C21B 1.456(13) . ? C20B C38B 1.464(14) . ? C21B C22B 1.461(13) . ? C22B C23B 1.370(11) . ? C22B C39B 1.450(13) . ? C23B C42B 1.451(14) . ? C23B C24B 1.454(13) . ? C24B C25B 1.452(13) . ? C25B C26B 1.388(14) . ? C25B C43B 1.453(14) . ? C26B C27B 1.453(14) . ? C27B C45B 1.385(11) . ? C27B C28B 1.460(14) . ? C28B C29B 1.383(13) . ? C29B C47B 1.455(14) . ? C29B C30B 1.458(14) . ? C30B C31B 1.433(13) . ? C31B C32B 1.386(11) . ? C31B C48B 1.447(14) . ? C32B C33B 1.436(14) . ? C33B C50B 1.388(13) . ? C33B C34B 1.447(14) . ? C34B C35B 1.382(14) . ? C35B C52B 1.455(14) . ? C35B C36B 1.465(13) . ? C36B C37B 1.461(13) . ? C37B C38B 1.379(12) . ? C37B C53B 1.445(12) . ? C38B C39B 1.448(14) . ? C39B C40B 1.386(14) . ? C40B C54B 1.454(15) . ? C40B C41B 1.462(15) . ? C41B C42B 1.390(15) . ? C41B C56B 1.442(14) . ? C42B C43B 1.449(14) . ? C43B C44B 1.381(13) . ? C44B C57B 1.440(13) . ? C44B C45B 1.464(13) . ? C45B C46B 1.445(13) . ? C46B C47B 1.384(14) . ? C46B C58B 1.445(13) . ? C47B C48B 1.454(14) . ? C48B C49B 1.376(13) . ? C49B C59B 1.446(13) . ? C49B C50B 1.463(14) . ? C50B C51B 1.441(13) . ? C51B C52B 1.386(13) . ? C51B C60B 1.455(13) . ? C52B C53B 1.461(13) . ? C53B C54B 1.382(14) . ? C54B C55B 1.449(14) . ? C55B C60B 1.395(11) . ? C55B C56B 1.449(14) . ? C56B C57B 1.380(13) . ? C57B C58B 1.460(13) . ? C58B C59B 1.392(13) . ? C59B C60B 1.445(13) . ? N1 C128 1.361(3) . ? N1 C121 1.368(3) . ? N1 H64 0.8800 . ? C121 N8 1.328(3) . ? C121 C122 1.459(4) . ? C122 C123 1.414(4) . ? C122 C127 1.425(4) . ? C123 C124 1.399(4) . ? C123 C153 1.493(4) . ? C124 C125 1.388(4) . ? C124 H1 0.9500 . ? C125 C126 1.396(4) . ? C125 H2 0.9500 . ? C126 C127 1.407(4) . ? C126 C207 1.488(4) . ? C127 C128 1.459(4) . ? C128 N2 1.333(3) . ? N2 C129 1.333(3) . ? N3 C129 1.367(3) . ? N3 C136 1.368(3) . ? C129 C130 1.471(4) . ? C130 C131 1.408(4) . ? C130 C135 1.411(4) . ? C131 C132 1.395(4) . ? C131 C213 1.490(4) . ? C132 C133 1.387(4) . ? C132 H3 0.9500 . ? C133 C134 1.398(4) . ? C133 H4 0.9500 . ? C134 C135 1.406(4) . ? C134 C159 1.489(4) . ? C135 C136 1.466(4) . ? C136 N4 1.337(3) . ? N4 C137 1.325(3) . ? N5 C144 1.358(3) . ? N5 C137 1.363(3) . ? N5 H65 0.8800 . ? C137 C138 1.462(4) . ? C138 C139 1.408(4) . ? C138 C143 1.420(4) . ? C139 C140 1.407(4) . ? C139 C165 1.489(4) . ? C140 C141 1.386(4) . ? C140 H5 0.9500 . ? C141 C142 1.406(4) . ? C141 H6 0.9500 . ? C142 C143 1.414(4) . ? C142 C171 1.486(4) . ? C143 C144 1.465(4) . ? C144 N6 1.331(3) . ? N6 C145 1.327(3) . ? N7 C152 1.367(3) . ? N7 C145 1.374(3) . ? C145 C146 1.463(4) . ? C146 C147 1.402(4) . ? C146 C151 1.411(4) . ? C147 C148 1.384(4) . ? C147 C177 1.490(4) . ? C148 C149 1.393(5) . ? C148 H7 0.9500 . ? C149 C150 1.407(4) . ? C149 H8 0.9500 . ? C150 C219 1.397(11) . ? C150 C151 1.399(4) . ? C150 C183 1.532(7) . ? C151 C152 1.470(4) . ? C152 N8 1.337(3) . ? C153 C158 1.392(4) . ? C153 C154 1.399(4) . ? C154 C155 1.385(4) . ? C154 H9 0.9500 . ? C155 C156 1.380(5) . ? C155 H10 0.9500 . ? C156 C157 1.392(5) . ? C156 H11 0.9500 . ? C157 C158 1.391(4) . ? C157 H12 0.9500 . ? C158 H13 0.9500 . ? C159 C164 1.390(4) . ? C159 C160 1.399(4) . ? C160 C161 1.386(4) . ? C160 H14 0.9500 . ? C161 C162 1.382(5) . ? C161 H15 0.9500 . ? C162 C163 1.386(4) . ? C162 H16 0.9500 . ? C163 C164 1.387(4) . ? C163 H17 0.9500 . ? C164 H18 0.9500 . ? C165 C170 1.392(4) . ? C165 C166 1.394(4) . ? C166 C167 1.384(4) . ? C166 H19 0.9500 . ? C167 C168 1.388(5) . ? C167 H20 0.9500 . ? C168 C169 1.384(5) . ? C168 H21 0.9500 . ? C169 C170 1.386(4) . ? C169 H22 0.9500 . ? C170 H23 0.9500 . ? C171 C172 1.396(4) . ? C171 C176 1.399(4) . ? C172 C173 1.386(5) . ? C172 H24 0.9500 . ? C173 C174 1.380(5) . ? C173 H25 0.9500 . ? C174 C175 1.391(5) . ? C174 H26 0.9500 . ? C175 C176 1.395(4) . ? C175 H27 0.9500 . ? C176 H28 0.9500 . ? C177 C178 1.385(5) . ? C177 C182 1.392(4) . ? C178 C179 1.391(5) . ? C178 H29 0.9500 . ? C179 C180 1.384(5) . ? C179 H30 0.9500 . ? C180 C181 1.372(6) . ? C180 H31 0.9500 . ? C181 C182 1.381(5) . ? C181 H32 0.9500 . ? C182 H33 0.9500 . ? C183 C184 1.415(6) . ? C183 C188 1.418(7) . ? C184 C185 1.423(7) . ? C184 H66 0.9500 . ? C185 C186 1.418(7) . ? C185 H67 0.9500 . ? C186 C187 1.415(7) . ? C186 H68 0.9500 . ? C187 C188 1.417(7) . ? C187 H69 0.9500 . ? C188 H70 0.9500 . ? Br1 C189 1.903(4) . ? C189 C194 1.378(5) . ? C189 C190 1.386(5) . ? C190 C191 1.395(5) . ? C190 H39 0.9500 . ? C191 C192 1.386(7) . ? C191 H40 0.9500 . ? C192 C193 1.387(7) . ? C192 H41 0.9500 . ? C193 C194 1.386(6) . ? C193 H42 0.9500 . ? C194 H43 0.9500 . ? Br2 C195 1.890(4) . ? C195 C200 1.379(4) . ? C195 C196 1.406(5) . ? C196 C197 1.390(6) . ? C196 H44 0.9500 . ? C197 C198 1.377(6) . ? C197 H45 0.9500 . ? C198 C199 1.376(5) . ? C198 H46 0.9500 . ? C199 C200 1.387(5) . ? C199 H47 0.9500 . ? C200 H48 0.9500 . ? Br3 C201 1.885(3) . ? C201 C206 1.380(5) . ? C201 C202 1.399(4) . ? C202 C203 1.413(5) . ? C202 H76 0.9500 . ? C203 C204 1.435(5) . ? C203 H77 0.9500 . ? C204 C205 1.371(5) . ? C204 H78 0.9500 . ? C205 C206 1.411(5) . ? C205 H79 0.9500 . ? C206 H80 0.9500 . ? C207 C212 1.390(4) . ? C207 C208 1.403(4) . ? C208 C209 1.390(4) . ? C208 H54 0.9500 . ? C209 C210 1.373(5) . ? C209 H55 0.9500 . ? C210 C211 1.389(5) . ? C210 H56 0.9500 . ? C211 C212 1.381(4) . ? C211 H57 0.9500 . ? C212 H58 0.9500 . ? C213 C214 1.391(4) . ? C213 C218 1.399(4) . ? C214 C215 1.383(4) . ? C214 H59 0.9500 . ? C215 C216 1.383(5) . ? C215 H60 0.9500 . ? C216 C217 1.385(5) . ? C216 H61 0.9500 . ? C217 C218 1.388(4) . ? C217 H62 0.9500 . ? C218 H63 0.9500 . ? C221 C220 1.433(8) . ? C221 C222 1.441(8) . ? C221 H71 0.9500 . ? C223 C222 1.420(9) . ? C223 C224 1.433(8) . ? C223 H72 0.9500 . ? C224 C219 1.429(8) . ? C224 H73 0.9500 . ? C222 H74 0.9500 . ? C220 C219 1.437(9) . ? C220 H75 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2A C1A C6A 121.2(6) . . ? C2A C1A C9A 120.9(6) . . ? C6A C1A C9A 106.2(6) . . ? C1A C2A C12A 120.8(6) . . ? C1A C2A C3A 120.1(6) . . ? C12A C2A C3A 106.6(6) . . ? C4A C3A C2A 118.9(7) . . ? C4A C3A C14A 120.0(8) . . ? C2A C3A C14A 109.3(7) . . ? C3A C4A C17A 119.1(8) . . ? C3A C4A C5A 121.2(7) . . ? C17A C4A C5A 108.1(6) . . ? C6A C5A C19A 120.7(7) . . ? C6A C5A C4A 118.8(7) . . ? C19A C5A C4A 107.1(6) . . ? C5A C6A C1A 119.7(7) . . ? C5A C6A C7A 119.7(7) . . ? C1A C6A C7A 109.6(6) . . ? C21A C7A C6A 119.4(8) . . ? C21A C7A C8A 119.5(7) . . ? C6A C7A C8A 107.9(6) . . ? C24A C8A C9A 121.3(8) . . ? C24A C8A C7A 120.5(7) . . ? C9A C8A C7A 106.2(6) . . ? C10A C9A C1A 119.2(7) . . ? C10A C9A C8A 118.9(8) . . ? C1A C9A C8A 110.1(6) . . ? C9A C10A C26A 120.0(7) . . ? C9A C10A C11A 119.9(7) . . ? C26A C10A C11A 107.9(6) . . ? C12A C11A C28A 120.8(6) . . ? C12A C11A C10A 120.2(6) . . ? C28A C11A C10A 107.4(6) . . ? C11A C12A C13A 119.5(7) . . ? C11A C12A C2A 119.0(7) . . ? C13A C12A C2A 109.0(6) . . ? C30A C13A C12A 120.1(7) . . ? C30A C13A C14A 119.1(7) . . ? C12A C13A C14A 108.5(6) . . ? C15A C14A C13A 121.0(7) . . ? C15A C14A C3A 121.0(7) . . ? C13A C14A C3A 106.6(6) . . ? C14A C15A C32A 119.6(7) . . ? C14A C15A C16A 119.3(8) . . ? C32A C15A C16A 108.8(6) . . ? C17A C16A C15A 119.7(7) . . ? C17A C16A C34A 120.0(7) . . ? C15A C16A C34A 107.6(6) . . ? C16A C17A C4A 120.9(8) . . ? C16A C17A C18A 119.3(7) . . ? C4A C17A C18A 108.5(6) . . ? C36A C18A C19A 120.4(6) . . ? C36A C18A C17A 120.2(6) . . ? C19A C18A C17A 107.2(6) . . ? C20A C19A C18A 119.8(7) . . ? C20A C19A C5A 119.6(8) . . ? C18A C19A C5A 109.1(6) . . ? C19A C20A C21A 119.8(8) . . ? C19A C20A C38A 119.8(7) . . ? C21A C20A C38A 107.8(6) . . ? C7A C21A C20A 120.6(8) . . ? C7A C21A C22A 119.4(7) . . ? C20A C21A C22A 108.3(6) . . ? C23A C22A C39A 119.6(6) . . ? C23A C22A C21A 120.6(6) . . ? C39A C22A C21A 107.8(6) . . ? C22A C23A C42A 120.5(5) . . ? C22A C23A C24A 120.1(6) . . ? C42A C23A C24A 107.4(6) . . ? C8A C24A C23A 119.8(7) . . ? C8A C24A C25A 119.0(8) . . ? C23A C24A C25A 108.7(7) . . ? C26A C25A C24A 120.1(7) . . ? C26A C25A C43A 120.7(6) . . ? C24A C25A C43A 107.1(6) . . ? C25A C26A C10A 120.7(7) . . ? C25A C26A C27A 118.6(6) . . ? C10A C26A C27A 108.9(6) . . ? C45A C27A C28A 119.8(6) . . ? C45A C27A C26A 121.3(6) . . ? C28A C27A C26A 106.7(6) . . ? C29A C28A C11A 119.4(7) . . ? C29A C28A C27A 119.5(7) . . ? C11A C28A C27A 109.0(6) . . ? C28A C29A C47A 120.1(7) . . ? C28A C29A C30A 120.2(7) . . ? C47A C29A C30A 108.4(6) . . ? C13A C30A C29A 120.0(8) . . ? C13A C30A C31A 119.2(7) . . ? C29A C30A C31A 108.0(7) . . ? C32A C31A C30A 120.7(6) . . ? C32A C31A C48A 119.8(5) . . ? C30A C31A C48A 107.6(6) . . ? C31A C32A C15A 120.3(6) . . ? C31A C32A C33A 120.5(6) . . ? C15A C32A C33A 107.5(6) . . ? C50A C33A C32A 119.9(7) . . ? C50A C33A C34A 119.2(8) . . ? C32A C33A C34A 108.5(6) . . ? C35A C34A C33A 120.3(7) . . ? C35A C34A C16A 120.5(7) . . ? C33A C34A C16A 107.6(6) . . ? C34A C35A C52A 120.5(7) . . ? C34A C35A C36A 119.1(7) . . ? C52A C35A C36A 107.9(6) . . ? C18A C36A C37A 120.4(6) . . ? C18A C36A C35A 120.8(6) . . ? C37A C36A C35A 107.6(6) . . ? C38A C37A C36A 119.6(7) . . ? C38A C37A C53A 119.6(7) . . ? C36A C37A C53A 108.8(6) . . ? C37A C38A C39A 120.1(7) . . ? C37A C38A C20A 119.9(7) . . ? C39A C38A C20A 108.0(6) . . ? C40A C39A C22A 120.7(7) . . ? C40A C39A C38A 119.7(8) . . ? C22A C39A C38A 108.0(6) . . ? C39A C40A C41A 119.4(6) . . ? C39A C40A C54A 120.3(7) . . ? C41A C40A C54A 107.9(6) . . ? C42A C41A C40A 120.3(6) . . ? C42A C41A C56A 119.7(7) . . ? C40A C41A C56A 107.7(6) . . ? C41A C42A C43A 119.9(7) . . ? C41A C42A C23A 119.5(6) . . ? C43A C42A C23A 108.7(6) . . ? C44A C43A C42A 120.1(7) . . ? C44A C43A C25A 120.3(6) . . ? C42A C43A C25A 108.1(6) . . ? C43A C44A C57A 120.6(8) . . ? C43A C44A C45A 119.3(7) . . ? C57A C44A C45A 108.2(6) . . ? C27A C45A C46A 120.9(6) . . ? C27A C45A C44A 119.9(6) . . ? C46A C45A C44A 107.2(6) . . ? C47A C46A C45A 119.5(7) . . ? C47A C46A C58A 119.9(8) . . ? C45A C46A C58A 109.3(7) . . ? C46A C47A C29A 120.1(7) . . ? C46A C47A C48A 120.5(7) . . ? C29A C47A C48A 107.6(6) . . ? C49A C48A C47A 119.3(7) . . ? C49A C48A C31A 120.1(6) . . ? C47A C48A C31A 108.4(6) . . ? C48A C49A C59A 120.5(7) . . ? C48A C49A C50A 119.3(6) . . ? C59A C49A C50A 108.2(6) . . ? C33A C50A C49A 120.3(6) . . ? C33A C50A C51A 121.0(7) . . ? C49A C50A C51A 106.9(6) . . ? C52A C51A C60A 119.4(7) . . ? C52A C51A C50A 119.1(7) . . ? C60A C51A C50A 109.1(6) . . ? C51A C52A C35A 119.9(7) . . ? C51A C52A C53A 120.0(6) . . ? C35A C52A C53A 108.2(6) . . ? C54A C53A C37A 120.4(7) . . ? C54A C53A C52A 120.1(6) . . ? C37A C53A C52A 107.5(6) . . ? C53A C54A C40A 119.9(7) . . ? C53A C54A C55A 119.5(6) . . ? C40A C54A C55A 108.3(6) . . ? C60A C55A C56A 120.3(6) . . ? C60A C55A C54A 120.5(5) . . ? C56A C55A C54A 107.4(6) . . ? C57A C56A C55A 119.4(7) . . ? C57A C56A C41A 120.6(8) . . ? C55A C56A C41A 108.6(6) . . ? C56A C57A C44A 119.2(8) . . ? C56A C57A C58A 120.5(7) . . ? C44A C57A C58A 108.1(7) . . ? C59A C58A C46A 120.0(8) . . ? C59A C58A C57A 119.9(7) . . ? C46A C58A C57A 107.3(7) . . ? C58A C59A C49A 119.9(8) . . ? C58A C59A C60A 118.7(7) . . ? C49A C59A C60A 109.1(6) . . ? C55A C60A C51A 120.5(5) . . ? C55A C60A C59A 121.3(5) . . ? C51A C60A C59A 106.6(6) . . ? C2B C1B C6B 121.4(10) . . ? C2B C1B C9B 120.1(10) . . ? C6B C1B C9B 106.7(9) . . ? C1B C2B C12B 120.8(11) . . ? C1B C2B C3B 121.0(10) . . ? C12B C2B C3B 106.3(10) . . ? C4B C3B C14B 120.2(13) . . ? C4B C3B C2B 117.4(12) . . ? C14B C3B C2B 108.7(11) . . ? C3B C4B C17B 120.8(13) . . ? C3B C4B C5B 121.4(12) . . ? C17B C4B C5B 106.6(11) . . ? C6B C5B C19B 118.9(13) . . ? C6B C5B C4B 121.0(12) . . ? C19B C5B C4B 108.3(11) . . ? C5B C6B C7B 120.7(12) . . ? C5B C6B C1B 117.8(12) . . ? C7B C6B C1B 109.4(10) . . ? C21B C7B C6B 120.5(11) . . ? C21B C7B C8B 119.8(11) . . ? C6B C7B C8B 107.7(10) . . ? C24B C8B C9B 119.4(11) . . ? C24B C8B C7B 120.4(11) . . ? C9B C8B C7B 107.5(10) . . ? C10B C9B C8B 119.9(12) . . ? C10B C9B C1B 118.6(12) . . ? C8B C9B C1B 108.7(10) . . ? C9B C10B C26B 120.5(12) . . ? C9B C10B C11B 121.5(12) . . ? C26B C10B C11B 106.4(11) . . ? C12B C11B C28B 119.1(13) . . ? C12B C11B C10B 119.8(12) . . ? C28B C11B C10B 108.7(11) . . ? C11B C12B C13B 119.9(14) . . ? C11B C12B C2B 119.1(13) . . ? C13B C12B C2B 109.7(11) . . ? C30B C13B C12B 120.7(13) . . ? C30B C13B C14B 118.8(12) . . ? C12B C13B C14B 107.1(11) . . ? C15B C14B C3B 118.8(13) . . ? C15B C14B C13B 123.0(12) . . ? C3B C14B C13B 108.2(11) . . ? C14B C15B C16B 120.6(14) . . ? C14B C15B C32B 116.7(12) . . ? C16B C15B C32B 109.3(11) . . ? C17B C16B C15B 121.0(13) . . ? C17B C16B C34B 120.3(12) . . ? C15B C16B C34B 106.9(11) . . ? C16B C17B C4B 118.4(13) . . ? C16B C17B C18B 119.0(12) . . ? C4B C17B C18B 109.8(11) . . ? C36B C18B C17B 120.6(10) . . ? C36B C18B C19B 119.9(10) . . ? C17B C18B C19B 106.3(10) . . ? C20B C19B C5B 121.2(14) . . ? C20B C19B C18B 118.8(13) . . ? C5B C19B C18B 109.0(11) . . ? C19B C20B C21B 119.2(12) . . ? C19B C20B C38B 120.4(12) . . ? C21B C20B C38B 107.4(10) . . ? C7B C21B C20B 119.5(12) . . ? C7B C21B C22B 119.1(11) . . ? C20B C21B C22B 109.0(10) . . ? C23B C22B C39B 121.1(10) . . ? C23B C22B C21B 120.9(9) . . ? C39B C22B C21B 106.4(9) . . ? C22B C23B C42B 121.3(10) . . ? C22B C23B C24B 120.7(9) . . ? C42B C23B C24B 107.0(10) . . ? C8B C24B C25B 120.4(12) . . ? C8B C24B C23B 119.1(11) . . ? C25B C24B C23B 108.4(10) . . ? C26B C25B C24B 119.8(13) . . ? C26B C25B C43B 119.6(12) . . ? C24B C25B C43B 108.1(11) . . ? C25B C26B C10B 120.0(14) . . ? C25B C26B C27B 119.2(13) . . ? C10B C26B C27B 110.1(11) . . ? C45B C27B C26B 120.9(10) . . ? C45B C27B C28B 120.0(10) . . ? C26B C27B C28B 106.6(10) . . ? C29B C28B C11B 121.1(13) . . ? C29B C28B C27B 118.6(12) . . ? C11B C28B C27B 108.2(10) . . ? C28B C29B C47B 121.0(12) . . ? C28B C29B C30B 119.0(12) . . ? C47B C29B C30B 107.1(10) . . ? C13B C30B C31B 119.3(12) . . ? C13B C30B C29B 120.2(13) . . ? C31B C30B C29B 109.8(11) . . ? C32B C31B C30B 121.7(10) . . ? C32B C31B C48B 119.9(9) . . ? C30B C31B C48B 106.5(10) . . ? C31B C32B C33B 121.1(10) . . ? C31B C32B C15B 120.6(10) . . ? C33B C32B C15B 106.9(10) . . ? C50B C33B C32B 119.3(12) . . ? C50B C33B C34B 119.9(13) . . ? C32B C33B C34B 109.6(11) . . ? C35B C34B C33B 119.9(13) . . ? C35B C34B C16B 121.0(12) . . ? C33B C34B C16B 107.4(11) . . ? C34B C35B C52B 120.1(13) . . ? C34B C35B C36B 118.4(12) . . ? C52B C35B C36B 108.8(11) . . ? C18B C36B C37B 121.5(9) . . ? C18B C36B C35B 120.7(9) . . ? C37B C36B C35B 106.7(9) . . ? C38B C37B C53B 120.2(12) . . ? C38B C37B C36B 118.6(11) . . ? C53B C37B C36B 108.9(9) . . ? C37B C38B C39B 119.9(11) . . ? C37B C38B C20B 120.7(11) . . ? C39B C38B C20B 107.3(10) . . ? C40B C39B C38B 119.6(13) . . ? C40B C39B C22B 118.5(12) . . ? C38B C39B C22B 109.8(11) . . ? C39B C40B C54B 120.7(14) . . ? C39B C40B C41B 120.2(13) . . ? C54B C40B C41B 107.1(11) . . ? C42B C41B C56B 119.4(14) . . ? C42B C41B C40B 120.9(13) . . ? C56B C41B C40B 108.1(11) . . ? C41B C42B C43B 120.4(14) . . ? C41B C42B C23B 117.9(13) . . ? C43B C42B C23B 109.1(11) . . ? C44B C43B C42B 119.5(12) . . ? C44B C43B C25B 121.8(12) . . ? C42B C43B C25B 107.3(11) . . ? C43B C44B C57B 120.2(12) . . ? C43B C44B C45B 118.3(11) . . ? C57B C44B C45B 109.2(10) . . ? C27B C45B C46B 121.3(9) . . ? C27B C45B C44B 120.1(9) . . ? C46B C45B C44B 106.3(9) . . ? C47B C46B C45B 118.9(12) . . ? C47B C46B C58B 120.5(13) . . ? C45B C46B C58B 109.4(10) . . ? C46B C47B C48B 120.1(13) . . ? C46B C47B C29B 120.2(12) . . ? C48B C47B C29B 107.0(10) . . ? C49B C48B C31B 119.4(12) . . ? C49B C48B C47B 119.5(13) . . ? C31B C48B C47B 109.6(10) . . ? C48B C49B C59B 120.4(12) . . ? C48B C49B C50B 120.7(12) . . ? C59B C49B C50B 106.8(10) . . ? C33B C50B C51B 120.5(12) . . ? C33B C50B C49B 119.6(12) . . ? C51B C50B C49B 107.9(10) . . ? C52B C51B C50B 119.8(12) . . ? C52B C51B C60B 119.8(11) . . ? C50B C51B C60B 108.9(10) . . ? C51B C52B C35B 119.9(11) . . ? C51B C52B C53B 120.0(11) . . ? C35B C52B C53B 107.5(10) . . ? C54B C53B C37B 120.7(12) . . ? C54B C53B C52B 119.9(11) . . ? C37B C53B C52B 108.2(10) . . ? C53B C54B C55B 120.6(13) . . ? C53B C54B C40B 118.9(14) . . ? C55B C54B C40B 108.7(11) . . ? C60B C55B C56B 120.8(9) . . ? C60B C55B C54B 119.5(10) . . ? C56B C55B C54B 107.4(10) . . ? C57B C56B C41B 120.3(13) . . ? C57B C56B C55B 119.3(12) . . ? C41B C56B C55B 108.7(11) . . ? C56B C57B C44B 120.2(12) . . ? C56B C57B C58B 120.0(11) . . ? C44B C57B C58B 107.4(10) . . ? C59B C58B C46B 119.1(12) . . ? C59B C58B C57B 120.9(11) . . ? C46B C58B C57B 107.6(10) . . ? C58B C59B C60B 118.8(11) . . ? C58B C59B C49B 120.3(12) . . ? C60B C59B C49B 109.7(10) . . ? C55B C60B C59B 120.2(9) . . ? C55B C60B C51B 120.3(9) . . ? C59B C60B C51B 106.6(9) . . ? C128 N1 C121 111.3(2) . . ? C128 N1 H64 124.3 . . ? C121 N1 H64 124.3 . . ? N8 C121 N1 125.8(2) . . ? N8 C121 C122 126.5(2) . . ? N1 C121 C122 107.5(2) . . ? C123 C122 C127 121.3(2) . . ? C123 C122 C121 132.1(2) . . ? C127 C122 C121 106.6(2) . . ? C124 C123 C122 115.1(2) . . ? C124 C123 C153 118.0(2) . . ? C122 C123 C153 126.7(2) . . ? C125 C124 C123 123.2(3) . . ? C125 C124 H1 118.4 . . ? C123 C124 H1 118.4 . . ? C124 C125 C126 122.7(3) . . ? C124 C125 H2 118.6 . . ? C126 C125 H2 118.6 . . ? C125 C126 C127 115.4(2) . . ? C125 C126 C207 118.4(2) . . ? C127 C126 C207 126.1(2) . . ? C126 C127 C122 122.0(2) . . ? C126 C127 C128 131.5(2) . . ? C122 C127 C128 106.5(2) . . ? N2 C128 N1 126.5(2) . . ? N2 C128 C127 125.5(2) . . ? N1 C128 C127 107.8(2) . . ? C129 N2 C128 122.3(2) . . ? C129 N3 C136 108.4(2) . . ? N2 C129 N3 126.0(2) . . ? N2 C129 C130 124.0(2) . . ? N3 C129 C130 109.8(2) . . ? C131 C130 C135 121.7(2) . . ? C131 C130 C129 132.6(2) . . ? C135 C130 C129 105.7(2) . . ? C132 C131 C130 115.3(2) . . ? C132 C131 C213 117.9(2) . . ? C130 C131 C213 126.5(2) . . ? C133 C132 C131 122.8(3) . . ? C133 C132 H3 118.6 . . ? C131 C132 H3 118.6 . . ? C132 C133 C134 122.7(3) . . ? C132 C133 H4 118.6 . . ? C134 C133 H4 118.6 . . ? C133 C134 C135 115.1(2) . . ? C133 C134 C159 118.5(2) . . ? C135 C134 C159 126.2(2) . . ? C134 C135 C130 122.2(2) . . ? C134 C135 C136 131.6(2) . . ? C130 C135 C136 106.3(2) . . ? N4 C136 N3 126.5(2) . . ? N4 C136 C135 123.7(2) . . ? N3 C136 C135 109.6(2) . . ? C137 N4 C136 121.9(2) . . ? C144 N5 C137 111.5(2) . . ? C144 N5 H65 124.2 . . ? C137 N5 H65 124.2 . . ? N4 C137 N5 126.1(2) . . ? N4 C137 C138 126.0(2) . . ? N5 C137 C138 107.6(2) . . ? C139 C138 C143 122.2(2) . . ? C139 C138 C137 131.2(2) . . ? C143 C138 C137 106.6(2) . . ? C140 C139 C138 115.4(3) . . ? C140 C139 C165 119.1(2) . . ? C138 C139 C165 125.3(2) . . ? C141 C140 C139 122.2(3) . . ? C141 C140 H5 118.9 . . ? C139 C140 H5 118.9 . . ? C140 C141 C142 123.3(3) . . ? C140 C141 H6 118.3 . . ? C142 C141 H6 118.3 . . ? C141 C142 C143 115.1(3) . . ? C141 C142 C171 119.0(2) . . ? C143 C142 C171 125.8(3) . . ? C142 C143 C138 121.5(3) . . ? C142 C143 C144 132.1(3) . . ? C138 C143 C144 106.3(2) . . ? N6 C144 N5 126.3(2) . . ? N6 C144 C143 125.7(2) . . ? N5 C144 C143 107.8(2) . . ? C145 N6 C144 122.2(2) . . ? C152 N7 C145 108.1(2) . . ? N6 C145 N7 126.5(2) . . ? N6 C145 C146 123.6(2) . . ? N7 C145 C146 109.7(2) . . ? C147 C146 C151 122.5(3) . . ? C147 C146 C145 131.2(3) . . ? C151 C146 C145 106.3(2) . . ? C148 C147 C146 115.3(3) . . ? C148 C147 C177 119.1(3) . . ? C146 C147 C177 125.4(3) . . ? C147 C148 C149 122.9(3) . . ? C147 C148 H7 118.5 . . ? C149 C148 H7 118.5 . . ? C148 C149 C150 122.1(3) . . ? C148 C149 H8 118.9 . . ? C150 C149 H8 118.9 . . ? C219 C150 C151 130.5(7) . . ? C219 C150 C149 113.0(7) . . ? C151 C150 C149 115.6(3) . . ? C219 C150 C183 17.0(5) . . ? C151 C150 C183 123.8(4) . . ? C149 C150 C183 120.2(4) . . ? C150 C151 C146 121.4(3) . . ? C150 C151 C152 132.9(3) . . ? C146 C151 C152 105.7(2) . . ? N8 C152 N7 125.8(2) . . ? N8 C152 C151 124.1(2) . . ? N7 C152 C151 110.0(2) . . ? C121 N8 C152 122.1(2) . . ? C158 C153 C154 117.9(3) . . ? C158 C153 C123 121.8(2) . . ? C154 C153 C123 119.9(3) . . ? C155 C154 C153 121.2(3) . . ? C155 C154 H9 119.4 . . ? C153 C154 H9 119.4 . . ? C156 C155 C154 120.5(3) . . ? C156 C155 H10 119.8 . . ? C154 C155 H10 119.8 . . ? C155 C156 C157 119.2(3) . . ? C155 C156 H11 120.4 . . ? C157 C156 H11 120.4 . . ? C158 C157 C156 120.3(3) . . ? C158 C157 H12 119.8 . . ? C156 C157 H12 119.8 . . ? C157 C158 C153 120.9(3) . . ? C157 C158 H13 119.5 . . ? C153 C158 H13 119.5 . . ? C164 C159 C160 118.2(3) . . ? C164 C159 C134 121.5(2) . . ? C160 C159 C134 119.9(2) . . ? C161 C160 C159 120.9(3) . . ? C161 C160 H14 119.5 . . ? C159 C160 H14 119.5 . . ? C162 C161 C160 120.2(3) . . ? C162 C161 H15 119.9 . . ? C160 C161 H15 119.9 . . ? C161 C162 C163 119.6(3) . . ? C161 C162 H16 120.2 . . ? C163 C162 H16 120.2 . . ? C162 C163 C164 120.3(3) . . ? C162 C163 H17 119.9 . . ? C164 C163 H17 119.9 . . ? C163 C164 C159 120.9(3) . . ? C163 C164 H18 119.6 . . ? C159 C164 H18 119.6 . . ? C170 C165 C166 118.4(3) . . ? C170 C165 C139 120.7(3) . . ? C166 C165 C139 120.6(3) . . ? C167 C166 C165 120.8(3) . . ? C167 C166 H19 119.6 . . ? C165 C166 H19 119.6 . . ? C166 C167 C168 120.1(3) . . ? C166 C167 H20 119.9 . . ? C168 C167 H20 119.9 . . ? C169 C168 C167 119.6(3) . . ? C169 C168 H21 120.2 . . ? C167 C168 H21 120.2 . . ? C168 C169 C170 120.2(3) . . ? C168 C169 H22 119.9 . . ? C170 C169 H22 119.9 . . ? C169 C170 C165 120.8(3) . . ? C169 C170 H23 119.6 . . ? C165 C170 H23 119.6 . . ? C172 C171 C176 118.2(3) . . ? C172 C171 C142 120.3(3) . . ? C176 C171 C142 121.2(3) . . ? C173 C172 C171 121.2(3) . . ? C173 C172 H24 119.4 . . ? C171 C172 H24 119.4 . . ? C174 C173 C172 120.3(3) . . ? C174 C173 H25 119.9 . . ? C172 C173 H25 119.9 . . ? C173 C174 C175 119.6(3) . . ? C173 C174 H26 120.2 . . ? C175 C174 H26 120.2 . . ? C174 C175 C176 120.2(3) . . ? C174 C175 H27 119.9 . . ? C176 C175 H27 119.9 . . ? C175 C176 C171 120.5(3) . . ? C175 C176 H28 119.8 . . ? C171 C176 H28 119.8 . . ? C178 C177 C182 117.8(3) . . ? C178 C177 C147 120.8(3) . . ? C182 C177 C147 121.2(3) . . ? C177 C178 C179 121.4(3) . . ? C177 C178 H29 119.3 . . ? C179 C178 H29 119.3 . . ? C180 C179 C178 119.5(4) . . ? C180 C179 H30 120.3 . . ? C178 C179 H30 120.3 . . ? C181 C180 C179 119.7(3) . . ? C181 C180 H31 120.2 . . ? C179 C180 H31 120.2 . . ? C180 C181 C182 120.6(3) . . ? C180 C181 H32 119.7 . . ? C182 C181 H32 119.7 . . ? C181 C182 C177 120.9(4) . . ? C181 C182 H33 119.5 . . ? C177 C182 H33 119.5 . . ? C184 C183 C188 121.7(5) . . ? C184 C183 C150 116.6(5) . . ? C188 C183 C150 121.5(5) . . ? C183 C184 C185 119.2(6) . . ? C183 C184 H66 120.4 . . ? C185 C184 H66 120.4 . . ? C186 C185 C184 118.8(6) . . ? C186 C185 H67 120.6 . . ? C184 C185 H67 120.6 . . ? C187 C186 C185 121.8(6) . . ? C187 C186 H68 119.1 . . ? C185 C186 H68 119.1 . . ? C186 C187 C188 119.4(5) . . ? C186 C187 H69 120.3 . . ? C188 C187 H69 120.3 . . ? C187 C188 C183 119.0(6) . . ? C187 C188 H70 120.5 . . ? C183 C188 H70 120.5 . . ? C194 C189 C190 121.8(4) . . ? C194 C189 Br1 118.6(3) . . ? C190 C189 Br1 119.5(3) . . ? C189 C190 C191 119.2(4) . . ? C189 C190 H39 120.4 . . ? C191 C190 H39 120.4 . . ? C192 C191 C190 119.8(4) . . ? C192 C191 H40 120.1 . . ? C190 C191 H40 120.1 . . ? C191 C192 C193 119.7(4) . . ? C191 C192 H41 120.2 . . ? C193 C192 H41 120.2 . . ? C194 C193 C192 121.3(4) . . ? C194 C193 H42 119.4 . . ? C192 C193 H42 119.4 . . ? C189 C194 C193 118.3(4) . . ? C189 C194 H43 120.9 . . ? C193 C194 H43 120.9 . . ? C200 C195 C196 120.2(4) . . ? C200 C195 Br2 119.3(2) . . ? C196 C195 Br2 120.5(3) . . ? C197 C196 C195 118.2(4) . . ? C197 C196 H44 120.9 . . ? C195 C196 H44 120.9 . . ? C198 C197 C196 121.6(4) . . ? C198 C197 H45 119.2 . . ? C196 C197 H45 119.2 . . ? C199 C198 C197 119.3(4) . . ? C199 C198 H46 120.3 . . ? C197 C198 H46 120.3 . . ? C198 C199 C200 120.6(4) . . ? C198 C199 H47 119.7 . . ? C200 C199 H47 119.7 . . ? C195 C200 C199 120.1(3) . . ? C195 C200 H48 120.0 . . ? C199 C200 H48 120.0 . . ? C206 C201 C202 121.7(3) . . ? C206 C201 Br3 119.4(3) . . ? C202 C201 Br3 118.9(3) . . ? C201 C202 C203 117.3(3) . . ? C201 C202 H76 121.3 . . ? C203 C202 H76 121.3 . . ? C202 C203 C204 123.0(3) . . ? C202 C203 H77 118.5 . . ? C204 C203 H77 118.5 . . ? C205 C204 C203 115.2(3) . . ? C205 C204 H78 122.4 . . ? C203 C204 H78 122.4 . . ? C204 C205 C206 123.9(4) . . ? C204 C205 H79 118.1 . . ? C206 C205 H79 118.1 . . ? C201 C206 C205 118.6(3) . . ? C201 C206 H80 120.7 . . ? C205 C206 H80 120.7 . . ? C212 C207 C208 118.1(3) . . ? C212 C207 C126 122.0(2) . . ? C208 C207 C126 119.6(3) . . ? C209 C208 C207 120.8(3) . . ? C209 C208 H54 119.6 . . ? C207 C208 H54 119.6 . . ? C210 C209 C208 120.1(3) . . ? C210 C209 H55 120.0 . . ? C208 C209 H55 120.0 . . ? C209 C210 C211 119.7(3) . . ? C209 C210 H56 120.1 . . ? C211 C210 H56 120.1 . . ? C212 C211 C210 120.4(3) . . ? C212 C211 H57 119.8 . . ? C210 C211 H57 119.8 . . ? C211 C212 C207 120.8(3) . . ? C211 C212 H58 119.6 . . ? C207 C212 H58 119.6 . . ? C214 C213 C218 118.3(3) . . ? C214 C213 C131 121.6(2) . . ? C218 C213 C131 119.5(2) . . ? C215 C214 C213 120.7(3) . . ? C215 C214 H59 119.7 . . ? C213 C214 H59 119.7 . . ? C214 C215 C216 120.9(3) . . ? C214 C215 H60 119.6 . . ? C216 C215 H60 119.6 . . ? C215 C216 C217 119.0(3) . . ? C215 C216 H61 120.5 . . ? C217 C216 H61 120.5 . . ? C216 C217 C218 120.5(3) . . ? C216 C217 H62 119.7 . . ? C218 C217 H62 119.7 . . ? C217 C218 C213 120.5(3) . . ? C217 C218 H63 119.7 . . ? C213 C218 H63 119.7 . . ? C220 C221 C222 119.8(7) . . ? C220 C221 H71 120.1 . . ? C222 C221 H71 120.1 . . ? C222 C223 C224 119.1(7) . . ? C222 C223 H72 120.4 . . ? C224 C223 H72 120.4 . . ? C219 C224 C223 120.6(8) . . ? C219 C224 H73 119.7 . . ? C223 C224 H73 119.7 . . ? C223 C222 C221 120.9(8) . . ? C223 C222 H74 119.6 . . ? C221 C222 H74 119.6 . . ? C221 C220 C219 119.2(8) . . ? C221 C220 H75 120.4 . . ? C219 C220 H75 120.4 . . ? C150 C219 C224 119.0(7) . . ? C150 C219 C220 120.6(8) . . ? C224 C219 C220 120.3(8) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6A C1A C2A C12A 137.6(8) . . . . ? C9A C1A C2A C12A -0.4(9) . . . . ? C6A C1A C2A C3A 0.6(10) . . . . ? C9A C1A C2A C3A -137.4(8) . . . . ? C1A C2A C3A C4A -1.2(13) . . . . ? C12A C2A C3A C4A -143.6(9) . . . . ? C1A C2A C3A C14A 141.7(7) . . . . ? C12A C2A C3A C14A -0.6(10) . . . . ? C2A C3A C4A C17A 139.2(9) . . . . ? C14A C3A C4A C17A 0.3(14) . . . . ? C2A C3A C4A C5A 0.5(14) . . . . ? C14A C3A C4A C5A -138.4(9) . . . . ? C3A C4A C5A C6A 0.8(13) . . . . ? C17A C4A C5A C6A -141.8(9) . . . . ? C3A C4A C5A C19A 142.1(10) . . . . ? C17A C4A C5A C19A -0.6(10) . . . . ? C19A C5A C6A C1A -137.4(9) . . . . ? C4A C5A C6A C1A -1.5(12) . . . . ? C19A C5A C6A C7A 2.9(13) . . . . ? C4A C5A C6A C7A 138.8(8) . . . . ? C2A C1A C6A C5A 0.8(12) . . . . ? C9A C1A C6A C5A 144.0(9) . . . . ? C2A C1A C6A C7A -143.1(7) . . . . ? C9A C1A C6A C7A 0.1(9) . . . . ? C5A C6A C7A C21A -2.3(13) . . . . ? C1A C6A C7A C21A 141.6(9) . . . . ? C5A C6A C7A C8A -143.2(8) . . . . ? C1A C6A C7A C8A 0.7(10) . . . . ? C21A C7A C8A C24A 1.1(13) . . . . ? C6A C7A C8A C24A 141.9(10) . . . . ? C21A C7A C8A C9A -142.1(9) . . . . ? C6A C7A C8A C9A -1.2(10) . . . . ? C2A C1A C9A C10A 0.1(11) . . . . ? C6A C1A C9A C10A -143.3(8) . . . . ? C2A C1A C9A C8A 142.5(7) . . . . ? C6A C1A C9A C8A -0.9(9) . . . . ? C24A C8A C9A C10A 1.1(13) . . . . ? C7A C8A C9A C10A 143.9(8) . . . . ? C24A C8A C9A C1A -141.5(9) . . . . ? C7A C8A C9A C1A 1.3(10) . . . . ? C1A C9A C10A C26A 138.4(8) . . . . ? C8A C9A C10A C26A -0.8(11) . . . . ? C1A C9A C10A C11A 0.5(11) . . . . ? C8A C9A C10A C11A -138.7(8) . . . . ? C9A C10A C11A C12A -0.7(10) . . . . ? C26A C10A C11A C12A -143.2(7) . . . . ? C9A C10A C11A C28A 142.6(8) . . . . ? C26A C10A C11A C28A 0.2(8) . . . . ? C28A C11A C12A C13A -0.1(11) . . . . ? C10A C11A C12A C13A 138.4(7) . . . . ? C28A C11A C12A C2A -138.0(7) . . . . ? C10A C11A C12A C2A 0.4(10) . . . . ? C1A C2A C12A C11A 0.1(10) . . . . ? C3A C2A C12A C11A 142.1(8) . . . . ? C1A C2A C12A C13A -141.9(6) . . . . ? C3A C2A C12A C13A 0.2(9) . . . . ? C11A C12A C13A C30A 0.5(12) . . . . ? C2A C12A C13A C30A 142.3(8) . . . . ? C11A C12A C13A C14A -141.4(7) . . . . ? C2A C12A C13A C14A 0.4(9) . . . . ? C30A C13A C14A C15A 0.6(12) . . . . ? C12A C13A C14A C15A 142.9(9) . . . . ? C30A C13A C14A C3A -143.1(10) . . . . ? C12A C13A C14A C3A -0.8(9) . . . . ? C4A C3A C14A C15A -0.4(14) . . . . ? C2A C3A C14A C15A -142.8(8) . . . . ? C4A C3A C14A C13A 143.3(9) . . . . ? C2A C3A C14A C13A 0.9(10) . . . . ? C13A C14A C15A C32A -0.6(12) . . . . ? C3A C14A C15A C32A 137.9(9) . . . . ? C13A C14A C15A C16A -138.7(8) . . . . ? C3A C14A C15A C16A -0.1(13) . . . . ? C14A C15A C16A C17A 0.7(12) . . . . ? C32A C15A C16A C17A -141.4(8) . . . . ? C14A C15A C16A C34A 142.5(8) . . . . ? C32A C15A C16A C34A 0.3(9) . . . . ? C15A C16A C17A C4A -0.8(12) . . . . ? C34A C16A C17A C4A -137.8(8) . . . . ? C15A C16A C17A C18A 138.7(8) . . . . ? C34A C16A C17A C18A 1.7(12) . . . . ? C3A C4A C17A C16A 0.3(13) . . . . ? C5A C4A C17A C16A 143.9(8) . . . . ? C3A C4A C17A C18A -143.1(9) . . . . ? C5A C4A C17A C18A 0.5(10) . . . . ? C16A C17A C18A C36A -1.7(11) . . . . ? C4A C17A C18A C36A 142.4(6) . . . . ? C16A C17A C18A C19A -144.2(9) . . . . ? C4A C17A C18A C19A -0.2(9) . . . . ? C36A C18A C19A C20A 0.7(12) . . . . ? C17A C18A C19A C20A 143.1(9) . . . . ? C36A C18A C19A C5A -142.7(7) . . . . ? C17A C18A C19A C5A -0.2(10) . . . . ? C6A C5A C19A C20A -2.6(14) . . . . ? C4A C5A C19A C20A -142.9(9) . . . . ? C6A C5A C19A C18A 140.8(8) . . . . ? C4A C5A C19A C18A 0.5(10) . . . . ? C18A C19A C20A C21A -138.0(9) . . . . ? C5A C19A C20A C21A 1.5(14) . . . . ? C18A C19A C20A C38A -0.8(13) . . . . ? C5A C19A C20A C38A 138.7(8) . . . . ? C6A C7A C21A C20A 1.3(14) . . . . ? C8A C7A C21A C20A 137.8(9) . . . . ? C6A C7A C21A C22A -137.6(9) . . . . ? C8A C7A C21A C22A -1.2(14) . . . . ? C19A C20A C21A C7A -0.9(14) . . . . ? C38A C20A C21A C7A -142.7(9) . . . . ? C19A C20A C21A C22A 142.0(9) . . . . ? C38A C20A C21A C22A 0.2(10) . . . . ? C7A C21A C22A C23A 0.9(13) . . . . ? C20A C21A C22A C23A -142.5(7) . . . . ? C7A C21A C22A C39A 143.3(9) . . . . ? C20A C21A C22A C39A -0.1(10) . . . . ? C39A C22A C23A C42A -0.6(9) . . . . ? C21A C22A C23A C42A 137.6(8) . . . . ? C39A C22A C23A C24A -138.6(8) . . . . ? C21A C22A C23A C24A -0.5(10) . . . . ? C9A C8A C24A C23A 137.0(9) . . . . ? C7A C8A C24A C23A -0.6(14) . . . . ? C9A C8A C24A C25A -0.7(14) . . . . ? C7A C8A C24A C25A -138.3(8) . . . . ? C22A C23A C24A C8A 0.3(13) . . . . ? C42A C23A C24A C8A -142.5(9) . . . . ? C22A C23A C24A C25A 141.9(6) . . . . ? C42A C23A C24A C25A -1.0(9) . . . . ? C8A C24A C25A C26A 0.0(13) . . . . ? C23A C24A C25A C26A -141.9(7) . . . . ? C8A C24A C25A C43A 142.6(8) . . . . ? C23A C24A C25A C43A 0.7(10) . . . . ? C24A C25A C26A C10A 0.4(11) . . . . ? C43A C25A C26A C10A -137.2(7) . . . . ? C24A C25A C26A C27A 139.2(8) . . . . ? C43A C25A C26A C27A 1.6(10) . . . . ? C9A C10A C26A C25A 0.1(11) . . . . ? C11A C10A C26A C25A 142.5(7) . . . . ? C9A C10A C26A C27A -142.3(7) . . . . ? C11A C10A C26A C27A 0.1(8) . . . . ? C25A C26A C27A C45A -1.4(10) . . . . ? C10A C26A C27A C45A 141.9(6) . . . . ? C25A C26A C27A C28A -143.6(7) . . . . ? C10A C26A C27A C28A -0.4(8) . . . . ? C12A C11A C28A C29A 0.3(11) . . . . ? C10A C11A C28A C29A -142.8(7) . . . . ? C12A C11A C28A C27A 142.7(7) . . . . ? C10A C11A C28A C27A -0.4(8) . . . . ? C45A C27A C28A C29A -0.1(11) . . . . ? C26A C27A C28A C29A 142.8(8) . . . . ? C45A C27A C28A C11A -142.4(6) . . . . ? C26A C27A C28A C11A 0.5(8) . . . . ? C11A C28A C29A C47A 138.5(8) . . . . ? C27A C28A C29A C47A 0.0(12) . . . . ? C11A C28A C29A C30A -1.0(13) . . . . ? C27A C28A C29A C30A -139.4(9) . . . . ? C12A C13A C30A C29A -1.2(14) . . . . ? C14A C13A C30A C29A 136.7(9) . . . . ? C12A C13A C30A C31A -138.2(9) . . . . ? C14A C13A C30A C31A -0.3(14) . . . . ? C28A C29A C30A C13A 1.4(14) . . . . ? C47A C29A C30A C13A -142.2(9) . . . . ? C28A C29A C30A C31A 142.7(8) . . . . ? C47A C29A C30A C31A -0.9(11) . . . . ? C13A C30A C31A C32A 0.1(13) . . . . ? C29A C30A C31A C32A -141.5(7) . . . . ? C13A C30A C31A C48A 142.8(9) . . . . ? C29A C30A C31A C48A 1.2(10) . . . . ? C30A C31A C32A C15A -0.2(10) . . . . ? C48A C31A C32A C15A -138.4(7) . . . . ? C30A C31A C32A C33A 138.4(8) . . . . ? C48A C31A C32A C33A 0.1(9) . . . . ? C14A C15A C32A C31A 0.4(11) . . . . ? C16A C15A C32A C31A 142.4(6) . . . . ? C14A C15A C32A C33A -142.8(8) . . . . ? C16A C15A C32A C33A -0.8(9) . . . . ? C31A C32A C33A C50A -0.3(12) . . . . ? C15A C32A C33A C50A 142.9(9) . . . . ? C31A C32A C33A C34A -142.2(6) . . . . ? C15A C32A C33A C34A 1.0(9) . . . . ? C50A C33A C34A C35A 0.2(12) . . . . ? C32A C33A C34A C35A 142.4(8) . . . . ? C50A C33A C34A C16A -143.0(8) . . . . ? C32A C33A C34A C16A -0.8(9) . . . . ? C17A C16A C34A C35A -1.2(11) . . . . ? C15A C16A C34A C35A -142.8(8) . . . . ? C17A C16A C34A C33A 141.9(8) . . . . ? C15A C16A C34A C33A 0.3(9) . . . . ? C33A C34A C35A C52A -0.5(12) . . . . ? C16A C34A C35A C52A 138.0(7) . . . . ? C33A C34A C35A C36A -137.9(8) . . . . ? C16A C34A C35A C36A 0.6(11) . . . . ? C19A C18A C36A C37A -0.4(9) . . . . ? C17A C18A C36A C37A -138.1(8) . . . . ? C19A C18A C36A C35A 138.8(8) . . . . ? C17A C18A C36A C35A 1.1(9) . . . . ? C34A C35A C36A C18A -0.5(10) . . . . ? C52A C35A C36A C18A -142.7(6) . . . . ? C34A C35A C36A C37A 143.2(8) . . . . ? C52A C35A C36A C37A 1.0(8) . . . . ? C18A C36A C37A C38A 0.4(11) . . . . ? C35A C36A C37A C38A -143.5(8) . . . . ? C18A C36A C37A C53A 142.9(6) . . . . ? C35A C36A C37A C53A -1.0(9) . . . . ? C36A C37A C38A C39A 137.7(9) . . . . ? C53A C37A C38A C39A -0.8(13) . . . . ? C36A C37A C38A C20A -0.6(12) . . . . ? C53A C37A C38A C20A -139.1(8) . . . . ? C19A C20A C38A C37A 0.8(12) . . . . ? C21A C20A C38A C37A 142.5(9) . . . . ? C19A C20A C38A C39A -142.0(9) . . . . ? C21A C20A C38A C39A -0.3(10) . . . . ? C23A C22A C39A C40A -0.1(12) . . . . ? C21A C22A C39A C40A -143.0(9) . . . . ? C23A C22A C39A C38A 142.9(7) . . . . ? C21A C22A C39A C38A -0.1(10) . . . . ? C37A C38A C39A C40A 0.9(14) . . . . ? C20A C38A C39A C40A 143.6(8) . . . . ? C37A C38A C39A C22A -142.5(8) . . . . ? C20A C38A C39A C22A 0.2(10) . . . . ? C22A C39A C40A C41A 0.4(13) . . . . ? C38A C39A C40A C41A -138.3(8) . . . . ? C22A C39A C40A C54A 138.0(9) . . . . ? C38A C39A C40A C54A -0.8(13) . . . . ? C39A C40A C41A C42A 0.0(11) . . . . ? C54A C40A C41A C42A -142.2(8) . . . . ? C39A C40A C41A C56A 142.1(9) . . . . ? C54A C40A C41A C56A -0.1(9) . . . . ? C40A C41A C42A C43A 137.9(7) . . . . ? C56A C41A C42A C43A 0.2(11) . . . . ? C40A C41A C42A C23A -0.7(11) . . . . ? C56A C41A C42A C23A -138.4(8) . . . . ? C22A C23A C42A C41A 1.0(10) . . . . ? C24A C23A C42A C41A 143.7(8) . . . . ? C22A C23A C42A C43A -141.8(6) . . . . ? C24A C23A C42A C43A 0.9(8) . . . . ? C41A C42A C43A C44A 0.4(11) . . . . ? C23A C42A C43A C44A 143.0(7) . . . . ? C41A C42A C43A C25A -143.1(7) . . . . ? C23A C42A C43A C25A -0.5(8) . . . . ? C26A C25A C43A C44A -1.1(11) . . . . ? C24A C25A C43A C44A -143.5(9) . . . . ? C26A C25A C43A C42A 142.2(7) . . . . ? C24A C25A C43A C42A -0.1(9) . . . . ? C42A C43A C44A C57A -0.5(13) . . . . ? C25A C43A C44A C57A 138.6(8) . . . . ? C42A C43A C44A C45A -138.7(8) . . . . ? C25A C43A C44A C45A 0.4(12) . . . . ? C28A C27A C45A C46A 0.4(10) . . . . ? C26A C27A C45A C46A -137.1(8) . . . . ? C28A C27A C45A C44A 138.1(8) . . . . ? C26A C27A C45A C44A 0.6(9) . . . . ? C43A C44A C45A C27A -0.1(12) . . . . ? C57A C44A C45A C27A -143.0(7) . . . . ? C43A C44A C45A C46A 142.7(9) . . . . ? C57A C44A C45A C46A -0.2(10) . . . . ? C27A C45A C46A C47A -0.7(14) . . . . ? C44A C45A C46A C47A -143.0(10) . . . . ? C27A C45A C46A C58A 143.0(8) . . . . ? C44A C45A C46A C58A 0.6(11) . . . . ? C45A C46A C47A C29A 0.6(15) . . . . ? C58A C46A C47A C29A -139.2(9) . . . . ? C45A C46A C47A C48A 139.0(9) . . . . ? C58A C46A C47A C48A -0.8(15) . . . . ? C28A C29A C47A C46A -0.3(13) . . . . ? C30A C29A C47A C46A 143.4(10) . . . . ? C28A C29A C47A C48A -143.4(9) . . . . ? C30A C29A C47A C48A 0.3(10) . . . . ? C46A C47A C48A C49A 0.0(12) . . . . ? C29A C47A C48A C49A 142.9(8) . . . . ? C46A C47A C48A C31A -142.5(9) . . . . ? C29A C47A C48A C31A 0.4(9) . . . . ? C32A C31A C48A C49A -0.1(10) . . . . ? C30A C31A C48A C49A -143.1(8) . . . . ? C32A C31A C48A C47A 142.0(6) . . . . ? C30A C31A C48A C47A -1.0(9) . . . . ? C47A C48A C49A C59A 0.4(12) . . . . ? C31A C48A C49A C59A 138.4(8) . . . . ? C47A C48A C49A C50A -137.9(7) . . . . ? C31A C48A C49A C50A 0.1(11) . . . . ? C32A C33A C50A C49A 0.3(12) . . . . ? C34A C33A C50A C49A 138.2(8) . . . . ? C32A C33A C50A C51A -137.8(8) . . . . ? C34A C33A C50A C51A 0.2(12) . . . . ? C48A C49A C50A C33A -0.2(11) . . . . ? C59A C49A C50A C33A -143.1(9) . . . . ? C48A C49A C50A C51A 143.0(8) . . . . ? C59A C49A C50A C51A 0.1(9) . . . . ? C33A C50A C51A C52A -0.2(12) . . . . ? C49A C50A C51A C52A -143.1(7) . . . . ? C33A C50A C51A C60A 141.8(8) . . . . ? C49A C50A C51A C60A -1.1(9) . . . . ? C60A C51A C52A C35A -138.3(8) . . . . ? C50A C51A C52A C35A -0.1(11) . . . . ? C60A C51A C52A C53A 0.1(12) . . . . ? C50A C51A C52A C53A 138.3(7) . . . . ? C34A C35A C52A C51A 0.5(11) . . . . ? C36A C35A C52A C51A 142.0(7) . . . . ? C34A C35A C52A C53A -142.3(7) . . . . ? C36A C35A C52A C53A -0.7(8) . . . . ? C38A C37A C53A C54A 0.5(12) . . . . ? C36A C37A C53A C54A -142.0(7) . . . . ? C38A C37A C53A C52A 143.1(8) . . . . ? C36A C37A C53A C52A 0.6(9) . . . . ? C51A C52A C53A C54A 0.1(11) . . . . ? C35A C52A C53A C54A 142.8(8) . . . . ? C51A C52A C53A C37A -142.6(8) . . . . ? C35A C52A C53A C37A 0.1(8) . . . . ? C37A C53A C54A C40A -0.3(11) . . . . ? C52A C53A C54A C40A -138.3(7) . . . . ? C37A C53A C54A C55A 137.6(8) . . . . ? C52A C53A C54A C55A -0.4(11) . . . . ? C39A C40A C54A C53A 0.5(12) . . . . ? C41A C40A C54A C53A 142.4(7) . . . . ? C39A C40A C54A C55A -141.6(8) . . . . ? C41A C40A C54A C55A 0.3(8) . . . . ? C53A C54A C55A C60A 0.4(10) . . . . ? C40A C54A C55A C60A 142.7(6) . . . . ? C53A C54A C55A C56A -142.5(8) . . . . ? C40A C54A C55A C56A -0.3(9) . . . . ? C60A C55A C56A C57A 0.8(13) . . . . ? C54A C55A C56A C57A 143.9(10) . . . . ? C60A C55A C56A C41A -142.8(6) . . . . ? C54A C55A C56A C41A 0.2(10) . . . . ? C42A C41A C56A C57A -0.8(14) . . . . ? C40A C41A C56A C57A -143.2(9) . . . . ? C42A C41A C56A C55A 142.4(7) . . . . ? C40A C41A C56A C55A 0.0(10) . . . . ? C55A C56A C57A C44A -138.6(10) . . . . ? C41A C56A C57A C44A 0.7(15) . . . . ? C55A C56A C57A C58A -0.8(15) . . . . ? C41A C56A C57A C58A 138.5(9) . . . . ? C43A C44A C57A C56A -0.1(15) . . . . ? C45A C44A C57A C56A 142.2(9) . . . . ? C43A C44A C57A C58A -142.5(9) . . . . ? C45A C44A C57A C58A -0.3(11) . . . . ? C47A C46A C58A C59A 1.3(16) . . . . ? C45A C46A C58A C59A -142.1(9) . . . . ? C47A C46A C58A C57A 142.8(10) . . . . ? C45A C46A C58A C57A -0.7(12) . . . . ? C56A C57A C58A C59A 0.2(15) . . . . ? C44A C57A C58A C59A 142.0(10) . . . . ? C56A C57A C58A C46A -141.3(11) . . . . ? C44A C57A C58A C46A 0.6(12) . . . . ? C46A C58A C59A C49A -1.0(15) . . . . ? C57A C58A C59A C49A -137.6(9) . . . . ? C46A C58A C59A C60A 137.1(10) . . . . ? C57A C58A C59A C60A 0.5(14) . . . . ? C48A C49A C59A C58A 0.2(13) . . . . ? C50A C49A C59A C58A 142.5(9) . . . . ? C48A C49A C59A C60A -141.5(7) . . . . ? C50A C49A C59A C60A 0.8(9) . . . . ? C56A C55A C60A C51A 138.1(8) . . . . ? C54A C55A C60A C51A -0.2(9) . . . . ? C56A C55A C60A C59A -0.2(10) . . . . ? C54A C55A C60A C59A -138.5(7) . . . . ? C52A C51A C60A C55A -0.1(11) . . . . ? C50A C51A C60A C55A -142.0(6) . . . . ? C52A C51A C60A C59A 143.5(8) . . . . ? C50A C51A C60A C59A 1.6(9) . . . . ? C58A C59A C60A C55A -0.4(12) . . . . ? C49A C59A C60A C55A 141.8(6) . . . . ? C58A C59A C60A C51A -143.7(9) . . . . ? C49A C59A C60A C51A -1.5(9) . . . . ? C6B C1B C2B C12B 137.1(15) . . . . ? C9B C1B C2B C12B -0.9(17) . . . . ? C6B C1B C2B C3B -0.7(17) . . . . ? C9B C1B C2B C3B -138.7(13) . . . . ? C1B C2B C3B C4B 0(2) . . . . ? C12B C2B C3B C4B -143.0(17) . . . . ? C1B C2B C3B C14B 140.8(12) . . . . ? C12B C2B C3B C14B -2.3(18) . . . . ? C14B C3B C4B C17B 3(3) . . . . ? C2B C3B C4B C17B 139.2(16) . . . . ? C14B C3B C4B C5B -135.9(16) . . . . ? C2B C3B C4B C5B 0(2) . . . . ? C3B C4B C5B C6B 0(2) . . . . ? C17B C4B C5B C6B -143.7(17) . . . . ? C3B C4B C5B C19B 142.6(18) . . . . ? C17B C4B C5B C19B -1.4(19) . . . . ? C19B C5B C6B C7B -1(2) . . . . ? C4B C5B C6B C7B 137.7(15) . . . . ? C19B C5B C6B C1B -139.3(16) . . . . ? C4B C5B C6B C1B -1(2) . . . . ? C2B C1B C6B C5B 1(2) . . . . ? C9B C1B C6B C5B 143.9(15) . . . . ? C2B C1B C6B C7B -141.8(11) . . . . ? C9B C1B C6B C7B 1.1(16) . . . . ? C5B C6B C7B C21B 0(2) . . . . ? C1B C6B C7B C21B 141.7(13) . . . . ? C5B C6B C7B C8B -142.3(15) . . . . ? C1B C6B C7B C8B -0.7(16) . . . . ? C21B C7B C8B C24B -1.2(19) . . . . ? C6B C7B C8B C24B 141.5(14) . . . . ? C21B C7B C8B C9B -142.7(13) . . . . ? C6B C7B C8B C9B 0.0(15) . . . . ? C24B C8B C9B C10B 0(2) . . . . ? C7B C8B C9B C10B 141.8(14) . . . . ? C24B C8B C9B C1B -141.3(13) . . . . ? C7B C8B C9B C1B 0.6(14) . . . . ? C2B C1B C9B C10B 0.7(18) . . . . ? C6B C1B C9B C10B -142.8(14) . . . . ? C2B C1B C9B C8B 142.4(10) . . . . ? C6B C1B C9B C8B -1.0(15) . . . . ? C8B C9B C10B C26B 0(2) . . . . ? C1B C9B C10B C26B 137.5(16) . . . . ? C8B C9B C10B C11B -138.2(14) . . . . ? C1B C9B C10B C11B -1(2) . . . . ? C9B C10B C11B C12B 1(2) . . . . ? C26B C10B C11B C12B -142.0(18) . . . . ? C9B C10B C11B C28B 143.0(16) . . . . ? C26B C10B C11B C28B -0.3(19) . . . . ? C28B C11B C12B C13B 1(3) . . . . ? C10B C11B C12B C13B 138.4(16) . . . . ? C28B C11B C12B C2B -139.3(17) . . . . ? C10B C11B C12B C2B -2(3) . . . . ? C1B C2B C12B C11B 1(2) . . . . ? C3B C2B C12B C11B 144.5(18) . . . . ? C1B C2B C12B C13B -142.2(13) . . . . ? C3B C2B C12B C13B 1(2) . . . . ? C11B C12B C13B C30B -2(3) . . . . ? C2B C12B C13B C30B 140.9(16) . . . . ? C11B C12B C13B C14B -142.5(17) . . . . ? C2B C12B C13B C14B 1(2) . . . . ? C4B C3B C14B C15B -4(2) . . . . ? C2B C3B C14B C15B -143.7(15) . . . . ? C4B C3B C14B C13B 142.2(15) . . . . ? C2B C3B C14B C13B 2.8(18) . . . . ? C30B C13B C14B C15B 2(2) . . . . ? C12B C13B C14B C15B 142.6(18) . . . . ? C30B C13B C14B C3B -143.2(16) . . . . ? C12B C13B C14B C3B -2.2(19) . . . . ? C3B C14B C15B C16B 4(3) . . . . ? C13B C14B C15B C16B -137.6(16) . . . . ? C3B C14B C15B C32B 140.3(16) . . . . ? C13B C14B C15B C32B -1(2) . . . . ? C14B C15B C16B C17B -2(3) . . . . ? C32B C15B C16B C17B -141.5(16) . . . . ? C14B C15B C16B C34B 140.8(16) . . . . ? C32B C15B C16B C34B 1.4(19) . . . . ? C15B C16B C17B C4B 1(3) . . . . ? C34B C16B C17B C4B -137.3(16) . . . . ? C15B C16B C17B C18B 138.6(17) . . . . ? C34B C16B C17B C18B 1(2) . . . . ? C3B C4B C17B C16B -1(3) . . . . ? C5B C4B C17B C16B 142.8(16) . . . . ? C3B C4B C17B C18B -142.8(15) . . . . ? C5B C4B C17B C18B 1.5(19) . . . . ? C16B C17B C18B C36B -1(2) . . . . ? C4B C17B C18B C36B 140.0(12) . . . . ? C16B C17B C18B C19B -142.0(17) . . . . ? C4B C17B C18B C19B -0.9(19) . . . . ? C6B C5B C19B C20B 0(3) . . . . ? C4B C5B C19B C20B -142.8(17) . . . . ? C6B C5B C19B C18B 144.1(16) . . . . ? C4B C5B C19B C18B 1(2) . . . . ? C36B C18B C19B C20B 3(2) . . . . ? C17B C18B C19B C20B 144.7(17) . . . . ? C36B C18B C19B C5B -141.2(13) . . . . ? C17B C18B C19B C5B 0.0(19) . . . . ? C5B C19B C20B C21B 0(3) . . . . ? C18B C19B C20B C21B -139.7(15) . . . . ? C5B C19B C20B C38B 137.1(16) . . . . ? C18B C19B C20B C38B -3(2) . . . . ? C6B C7B C21B C20B 1(2) . . . . ? C8B C7B C21B C20B 138.8(12) . . . . ? C6B C7B C21B C22B -137.1(13) . . . . ? C8B C7B C21B C22B 0.8(19) . . . . ? C19B C20B C21B C7B -1(2) . . . . ? C38B C20B C21B C7B -142.7(12) . . . . ? C19B C20B C21B C22B 140.7(14) . . . . ? C38B C20B C21B C22B -1.0(15) . . . . ? C7B C21B C22B C23B 0.0(18) . . . . ? C20B C21B C22B C23B -142.0(10) . . . . ? C7B C21B C22B C39B 143.6(14) . . . . ? C20B C21B C22B C39B 1.7(15) . . . . ? C39B C22B C23B C42B 0.5(19) . . . . ? C21B C22B C23B C42B 138.9(15) . . . . ? C39B C22B C23B C24B -138.8(14) . . . . ? C21B C22B C23B C24B -0.4(15) . . . . ? C9B C8B C24B C25B 0(2) . . . . ? C7B C8B C24B C25B -137.5(14) . . . . ? C9B C8B C24B C23B 137.8(14) . . . . ? C7B C8B C24B C23B 1(2) . . . . ? C22B C23B C24B C8B 0.0(19) . . . . ? C42B C23B C24B C8B -144.4(16) . . . . ? C22B C23B C24B C25B 142.8(12) . . . . ? C42B C23B C24B C25B -1.6(18) . . . . ? C8B C24B C25B C26B 1(3) . . . . ? C23B C24B C25B C26B -141.1(17) . . . . ? C8B C24B C25B C43B 142.9(14) . . . . ? C23B C24B C25B C43B 0.7(17) . . . . ? C24B C25B C26B C10B -1(3) . . . . ? C43B C25B C26B C10B -138.6(17) . . . . ? C24B C25B C26B C27B 139.8(17) . . . . ? C43B C25B C26B C27B 2(3) . . . . ? C9B C10B C26B C25B 1(3) . . . . ? C11B C10B C26B C25B 144.3(18) . . . . ? C9B C10B C26B C27B -143.6(15) . . . . ? C11B C10B C26B C27B 0(2) . . . . ? C25B C26B C27B C45B -3(3) . . . . ? C10B C26B C27B C45B 141.8(13) . . . . ? C25B C26B C27B C28B -144.5(19) . . . . ? C10B C26B C27B C28B 0(2) . . . . ? C12B C11B C28B C29B 0(3) . . . . ? C10B C11B C28B C29B -141.6(15) . . . . ? C12B C11B C28B C27B 142.3(16) . . . . ? C10B C11B C28B C27B 0.3(18) . . . . ? C45B C27B C28B C29B 1(2) . . . . ? C26B C27B C28B C29B 142.8(17) . . . . ? C45B C27B C28B C11B -142.4(11) . . . . ? C26B C27B C28B C11B -0.2(18) . . . . ? C11B C28B C29B C47B 136.8(15) . . . . ? C27B C28B C29B C47B -1(2) . . . . ? C11B C28B C29B C30B 0(2) . . . . ? C27B C28B C29B C30B -137.8(15) . . . . ? C12B C13B C30B C31B -137.7(17) . . . . ? C14B C13B C30B C31B -2(2) . . . . ? C12B C13B C30B C29B 3(2) . . . . ? C14B C13B C30B C29B 138.7(15) . . . . ? C28B C29B C30B C13B -2(2) . . . . ? C47B C29B C30B C13B -143.9(15) . . . . ? C28B C29B C30B C31B 142.1(14) . . . . ? C47B C29B C30B C31B 0.2(17) . . . . ? C13B C30B C31B C32B 2(2) . . . . ? C29B C30B C31B C32B -142.3(11) . . . . ? C13B C30B C31B C48B 144.6(16) . . . . ? C29B C30B C31B C48B 0.2(17) . . . . ? C30B C31B C32B C33B 137.1(15) . . . . ? C48B C31B C32B C33B -0.6(17) . . . . ? C30B C31B C32B C15B -1.6(17) . . . . ? C48B C31B C32B C15B -139.3(15) . . . . ? C14B C15B C32B C31B 1(2) . . . . ? C16B C15B C32B C31B 142.2(12) . . . . ? C14B C15B C32B C33B -142.8(16) . . . . ? C16B C15B C32B C33B -1.6(19) . . . . ? C31B C32B C33B C50B 1(2) . . . . ? C15B C32B C33B C50B 144.8(17) . . . . ? C31B C32B C33B C34B -142.4(12) . . . . ? C15B C32B C33B C34B 1.1(19) . . . . ? C50B C33B C34B C35B 0(3) . . . . ? C32B C33B C34B C35B 143.1(16) . . . . ? C50B C33B C34B C16B -143.7(16) . . . . ? C32B C33B C34B C16B -0.3(19) . . . . ? C17B C16B C34B C35B 0(2) . . . . ? C15B C16B C34B C35B -143.6(18) . . . . ? C17B C16B C34B C33B 142.5(17) . . . . ? C15B C16B C34B C33B -0.7(19) . . . . ? C33B C34B C35B C52B 0(3) . . . . ? C16B C34B C35B C52B 138.1(15) . . . . ? C33B C34B C35B C36B -137.7(17) . . . . ? C16B C34B C35B C36B 1(3) . . . . ? C17B C18B C36B C37B -137.6(13) . . . . ? C19B C18B C36B C37B -1.8(16) . . . . ? C17B C18B C36B C35B 1.5(17) . . . . ? C19B C18B C36B C35B 137.3(15) . . . . ? C34B C35B C36B C18B -1(2) . . . . ? C52B C35B C36B C18B -143.1(11) . . . . ? C34B C35B C36B C37B 143.0(16) . . . . ? C52B C35B C36B C37B 1.2(17) . . . . ? C18B C36B C37B C38B 0.0(17) . . . . ? C35B C36B C37B C38B -144.0(14) . . . . ? C18B C36B C37B C53B 142.3(10) . . . . ? C35B C36B C37B C53B -1.7(15) . . . . ? C53B C37B C38B C39B 0(2) . . . . ? C36B C37B C38B C39B 138.2(14) . . . . ? C53B C37B C38B C20B -137.7(13) . . . . ? C36B C37B C38B C20B 0.4(19) . . . . ? C19B C20B C38B C37B 1(2) . . . . ? C21B C20B C38B C37B 142.3(14) . . . . ? C19B C20B C38B C39B -141.2(17) . . . . ? C21B C20B C38B C39B -0.1(16) . . . . ? C37B C38B C39B C40B 0(2) . . . . ? C20B C38B C39B C40B 143.2(16) . . . . ? C37B C38B C39B C22B -141.6(13) . . . . ? C20B C38B C39B C22B 1.2(18) . . . . ? C23B C22B C39B C40B -1(2) . . . . ? C21B C22B C39B C40B -144.2(16) . . . . ? C23B C22B C39B C38B 141.8(12) . . . . ? C21B C22B C39B C38B -1.8(17) . . . . ? C38B C39B C40B C54B -1(3) . . . . ? C22B C39B C40B C54B 138.0(18) . . . . ? C38B C39B C40B C41B -138.4(16) . . . . ? C22B C39B C40B C41B 0(3) . . . . ? C39B C40B C41B C42B 0(3) . . . . ? C54B C40B C41B C42B -143(2) . . . . ? C39B C40B C41B C56B 143.0(19) . . . . ? C54B C40B C41B C56B 0(2) . . . . ? C56B C41B C42B C43B -1(3) . . . . ? C40B C41B C42B C43B 137.4(17) . . . . ? C56B C41B C42B C23B -139.1(18) . . . . ? C40B C41B C42B C23B 0(3) . . . . ? C22B C23B C42B C41B 0(3) . . . . ? C24B C23B C42B C41B 144.1(18) . . . . ? C22B C23B C42B C43B -142.2(13) . . . . ? C24B C23B C42B C43B 1.9(19) . . . . ? C41B C42B C43B C44B 2(3) . . . . ? C23B C42B C43B C44B 142.7(15) . . . . ? C41B C42B C43B C25B -142.5(18) . . . . ? C23B C42B C43B C25B -1(2) . . . . ? C26B C25B C43B C44B -1(2) . . . . ? C24B C25B C43B C44B -142.7(16) . . . . ? C26B C25B C43B C42B 142.3(19) . . . . ? C24B C25B C43B C42B 0.4(19) . . . . ? C42B C43B C44B C57B -1(2) . . . . ? C25B C43B C44B C57B 137.9(15) . . . . ? C42B C43B C44B C45B -139.3(16) . . . . ? C25B C43B C44B C45B 0(2) . . . . ? C26B C27B C45B C46B -135.7(16) . . . . ? C28B C27B C45B C46B 1.2(17) . . . . ? C26B C27B C45B C44B 1.4(17) . . . . ? C28B C27B C45B C44B 138.3(13) . . . . ? C43B C44B C45B C27B 0.1(19) . . . . ? C57B C44B C45B C27B -142.4(11) . . . . ? C43B C44B C45B C46B 142.8(15) . . . . ? C57B C44B C45B C46B 0.3(16) . . . . ? C27B C45B C46B C47B -2(2) . . . . ? C44B C45B C46B C47B -144.3(15) . . . . ? C27B C45B C46B C58B 141.9(11) . . . . ? C44B C45B C46B C58B -0.3(17) . . . . ? C45B C46B C47B C48B 138.1(15) . . . . ? C58B C46B C47B C48B -2(2) . . . . ? C45B C46B C47B C29B 1(2) . . . . ? C58B C46B C47B C29B -138.6(14) . . . . ? C28B C29B C47B C46B 0(2) . . . . ? C30B C29B C47B C46B 141.4(16) . . . . ? C28B C29B C47B C48B -141.4(16) . . . . ? C30B C29B C47B C48B -0.4(17) . . . . ? C32B C31B C48B C49B 0(2) . . . . ? C30B C31B C48B C49B -143.7(15) . . . . ? C32B C31B C48B C47B 142.9(12) . . . . ? C30B C31B C48B C47B -0.5(17) . . . . ? C46B C47B C48B C49B 2(2) . . . . ? C29B C47B C48B C49B 143.8(14) . . . . ? C46B C47B C48B C31B -141.3(15) . . . . ? C29B C47B C48B C31B 0.6(18) . . . . ? C31B C48B C49B C59B 138.4(14) . . . . ? C47B C48B C49B C59B -1(2) . . . . ? C31B C48B C49B C50B 1(2) . . . . ? C47B C48B C49B C50B -138.9(14) . . . . ? C32B C33B C50B C51B -139.0(15) . . . . ? C34B C33B C50B C51B 1(2) . . . . ? C32B C33B C50B C49B -1(2) . . . . ? C34B C33B C50B C49B 139.0(14) . . . . ? C48B C49B C50B C33B 0(2) . . . . ? C59B C49B C50B C33B -142.7(16) . . . . ? C48B C49B C50B C51B 142.7(15) . . . . ? C59B C49B C50B C51B 0.1(16) . . . . ? C33B C50B C51B C52B -1(2) . . . . ? C49B C50B C51B C52B -143.2(13) . . . . ? C33B C50B C51B C60B 142.3(14) . . . . ? C49B C50B C51B C60B 0.0(16) . . . . ? C50B C51B C52B C35B 0(2) . . . . ? C60B C51B C52B C35B -139.0(15) . . . . ? C50B C51B C52B C53B 137.2(13) . . . . ? C60B C51B C52B C53B -2(2) . . . . ? C34B C35B C52B C51B 0(2) . . . . ? C36B C35B C52B C51B 141.4(13) . . . . ? C34B C35B C52B C53B -141.4(16) . . . . ? C36B C35B C52B C53B -0.3(17) . . . . ? C38B C37B C53B C54B 0(2) . . . . ? C36B C37B C53B C54B -142.1(15) . . . . ? C38B C37B C53B C52B 143.1(13) . . . . ? C36B C37B C53B C52B 1.5(15) . . . . ? C51B C52B C53B C54B 2(2) . . . . ? C35B C52B C53B C54B 143.2(17) . . . . ? C51B C52B C53B C37B -142.4(14) . . . . ? C35B C52B C53B C37B -0.7(16) . . . . ? C37B C53B C54B C55B 138.8(16) . . . . ? C52B C53B C54B C55B -1(3) . . . . ? C37B C53B C54B C40B 0(3) . . . . ? C52B C53B C54B C40B -139.3(16) . . . . ? C39B C40B C54B C53B 0(3) . . . . ? C41B C40B C54B C53B 143.0(17) . . . . ? C39B C40B C54B C55B -142.7(17) . . . . ? C41B C40B C54B C55B 0(2) . . . . ? C53B C54B C55B C60B 0(2) . . . . ? C40B C54B C55B C60B 142.6(13) . . . . ? C53B C54B C55B C56B -142.5(18) . . . . ? C40B C54B C55B C56B 0(2) . . . . ? C42B C41B C56B C57B 0(3) . . . . ? C40B C41B C56B C57B -143.0(16) . . . . ? C42B C41B C56B C55B 143.2(18) . . . . ? C40B C41B C56B C55B 0(2) . . . . ? C60B C55B C56B C57B 1(2) . . . . ? C54B C55B C56B C57B 143.4(17) . . . . ? C60B C55B C56B C41B -141.8(12) . . . . ? C54B C55B C56B C41B 0.2(19) . . . . ? C41B C56B C57B C44B 0(2) . . . . ? C55B C56B C57B C44B -138.7(15) . . . . ? C41B C56B C57B C58B 137.5(15) . . . . ? C55B C56B C57B C58B -1(2) . . . . ? C43B C44B C57B C56B 0(2) . . . . ? C45B C44B C57B C56B 141.8(14) . . . . ? C43B C44B C57B C58B -141.9(14) . . . . ? C45B C44B C57B C58B -0.2(16) . . . . ? C47B C46B C58B C59B 1(2) . . . . ? C45B C46B C58B C59B -142.3(14) . . . . ? C47B C46B C58B C57B 143.4(15) . . . . ? C45B C46B C58B C57B 0.2(17) . . . . ? C56B C57B C58B C59B 0(2) . . . . ? C44B C57B C58B C59B 141.7(15) . . . . ? C56B C57B C58B C46B -142.2(16) . . . . ? C44B C57B C58B C46B 0.0(16) . . . . ? C46B C58B C59B C60B 139.8(15) . . . . ? C57B C58B C59B C60B 2(2) . . . . ? C46B C58B C59B C49B 0(2) . . . . ? C57B C58B C59B C49B -137.7(13) . . . . ? C48B C49B C59B C58B 1(2) . . . . ? C50B C49B C59B C58B 143.2(14) . . . . ? C48B C49B C59B C60B -142.8(14) . . . . ? C50B C49B C59B C60B -0.1(16) . . . . ? C56B C55B C60B C59B 0.6(16) . . . . ? C54B C55B C60B C59B -137.1(15) . . . . ? C56B C55B C60B C51B 136.9(14) . . . . ? C54B C55B C60B C51B -0.7(17) . . . . ? C58B C59B C60B C55B -2.4(19) . . . . ? C49B C59B C60B C55B 141.6(11) . . . . ? C58B C59B C60B C51B -143.9(14) . . . . ? C49B C59B C60B C51B 0.1(15) . . . . ? C52B C51B C60B C55B 1.7(19) . . . . ? C50B C51B C60B C55B -141.5(11) . . . . ? C52B C51B C60B C59B 143.1(14) . . . . ? C50B C51B C60B C59B 0.0(15) . . . . ? C128 N1 C121 N8 169.7(2) . . . . ? C128 N1 C121 C122 -5.5(3) . . . . ? N8 C121 C122 C123 9.2(4) . . . . ? N1 C121 C122 C123 -175.7(3) . . . . ? N8 C121 C122 C127 -171.2(2) . . . . ? N1 C121 C122 C127 3.9(3) . . . . ? C127 C122 C123 C124 5.4(4) . . . . ? C121 C122 C123 C124 -175.1(3) . . . . ? C127 C122 C123 C153 -169.3(2) . . . . ? C121 C122 C123 C153 10.2(5) . . . . ? C122 C123 C124 C125 -4.2(4) . . . . ? C153 C123 C124 C125 171.0(3) . . . . ? C123 C124 C125 C126 -0.1(5) . . . . ? C124 C125 C126 C127 3.3(4) . . . . ? C124 C125 C126 C207 -173.7(3) . . . . ? C125 C126 C127 C122 -2.0(4) . . . . ? C207 C126 C127 C122 174.8(2) . . . . ? C125 C126 C127 C128 176.7(3) . . . . ? C207 C126 C127 C128 -6.6(5) . . . . ? C123 C122 C127 C126 -2.5(4) . . . . ? C121 C122 C127 C126 177.9(2) . . . . ? C123 C122 C127 C128 178.6(2) . . . . ? C121 C122 C127 C128 -1.0(3) . . . . ? C121 N1 C128 N2 -170.3(2) . . . . ? C121 N1 C128 C127 4.9(3) . . . . ? C126 C127 C128 N2 -5.7(4) . . . . ? C122 C127 C128 N2 173.0(2) . . . . ? C126 C127 C128 N1 179.0(3) . . . . ? C122 C127 C128 N1 -2.2(3) . . . . ? N1 C128 N2 C129 -16.4(4) . . . . ? C127 C128 N2 C129 169.2(2) . . . . ? C128 N2 C129 N3 -14.1(4) . . . . ? C128 N2 C129 C130 171.4(2) . . . . ? C136 N3 C129 N2 -170.1(2) . . . . ? C136 N3 C129 C130 5.0(3) . . . . ? N2 C129 C130 C131 -7.8(4) . . . . ? N3 C129 C130 C131 177.0(3) . . . . ? N2 C129 C130 C135 172.3(2) . . . . ? N3 C129 C130 C135 -3.0(3) . . . . ? C135 C130 C131 C132 -3.0(4) . . . . ? C129 C130 C131 C132 177.0(3) . . . . ? C135 C130 C131 C213 170.2(3) . . . . ? C129 C130 C131 C213 -9.7(5) . . . . ? C130 C131 C132 C133 3.4(4) . . . . ? C213 C131 C132 C133 -170.4(3) . . . . ? C131 C132 C133 C134 0.2(4) . . . . ? C132 C133 C134 C135 -4.1(4) . . . . ? C132 C133 C134 C159 169.9(3) . . . . ? C133 C134 C135 C130 4.4(4) . . . . ? C159 C134 C135 C130 -169.1(2) . . . . ? C133 C134 C135 C136 -176.7(3) . . . . ? C159 C134 C135 C136 9.9(5) . . . . ? C131 C130 C135 C134 -0.9(4) . . . . ? C129 C130 C135 C134 179.0(2) . . . . ? C131 C130 C135 C136 179.9(2) . . . . ? C129 C130 C135 C136 -0.1(3) . . . . ? C129 N3 C136 N4 169.8(2) . . . . ? C129 N3 C136 C135 -5.1(3) . . . . ? C134 C135 C136 N4 9.1(4) . . . . ? C130 C135 C136 N4 -171.9(2) . . . . ? C134 C135 C136 N3 -175.9(3) . . . . ? C130 C135 C136 N3 3.2(3) . . . . ? N3 C136 N4 C137 17.5(4) . . . . ? C135 C136 N4 C137 -168.3(2) . . . . ? C136 N4 C137 N5 12.7(4) . . . . ? C136 N4 C137 C138 -174.2(2) . . . . ? C144 N5 C137 N4 169.5(2) . . . . ? C144 N5 C137 C138 -4.6(3) . . . . ? N4 C137 C138 C139 8.1(5) . . . . ? N5 C137 C138 C139 -177.8(3) . . . . ? N4 C137 C138 C143 -171.7(2) . . . . ? N5 C137 C138 C143 2.5(3) . . . . ? C143 C138 C139 C140 4.1(4) . . . . ? C137 C138 C139 C140 -175.6(3) . . . . ? C143 C138 C139 C165 -170.6(3) . . . . ? C137 C138 C139 C165 9.7(5) . . . . ? C138 C139 C140 C141 -4.1(4) . . . . ? C165 C139 C140 C141 170.9(3) . . . . ? C139 C140 C141 C142 -0.1(5) . . . . ? C140 C141 C142 C143 4.4(4) . . . . ? C140 C141 C142 C171 -171.3(3) . . . . ? C141 C142 C143 C138 -4.4(4) . . . . ? C171 C142 C143 C138 171.0(3) . . . . ? C141 C142 C143 C144 175.2(3) . . . . ? C171 C142 C143 C144 -9.5(5) . . . . ? C139 C138 C143 C142 0.2(4) . . . . ? C137 C138 C143 C142 180.0(2) . . . . ? C139 C138 C143 C144 -179.5(2) . . . . ? C137 C138 C143 C144 0.3(3) . . . . ? C137 N5 C144 N6 -169.7(2) . . . . ? C137 N5 C144 C143 4.8(3) . . . . ? C142 C143 C144 N6 -8.1(5) . . . . ? C138 C143 C144 N6 171.5(2) . . . . ? C142 C143 C144 N5 177.4(3) . . . . ? C138 C143 C144 N5 -3.0(3) . . . . ? N5 C144 N6 C145 -15.4(4) . . . . ? C143 C144 N6 C145 171.1(2) . . . . ? C144 N6 C145 N7 -16.0(4) . . . . ? C144 N6 C145 C146 170.3(2) . . . . ? C152 N7 C145 N6 -168.6(2) . . . . ? C152 N7 C145 C146 5.8(3) . . . . ? N6 C145 C146 C147 -10.7(4) . . . . ? N7 C145 C146 C147 174.7(3) . . . . ? N6 C145 C146 C151 169.7(2) . . . . ? N7 C145 C146 C151 -4.9(3) . . . . ? C151 C146 C147 C148 -2.6(4) . . . . ? C145 C146 C147 C148 177.9(3) . . . . ? C151 C146 C147 C177 172.8(3) . . . . ? C145 C146 C147 C177 -6.7(5) . . . . ? C146 C147 C148 C149 0.1(5) . . . . ? C177 C147 C148 C149 -175.6(3) . . . . ? C147 C148 C149 C150 2.2(5) . . . . ? C148 C149 C150 C219 -171.9(7) . . . . ? C148 C149 C150 C151 -1.9(5) . . . . ? C148 C149 C150 C183 170.8(4) . . . . ? C219 C150 C151 C146 167.3(7) . . . . ? C149 C150 C151 C146 -0.6(4) . . . . ? C183 C150 C151 C146 -173.0(4) . . . . ? C219 C150 C151 C152 -12.0(8) . . . . ? C149 C150 C151 C152 -179.9(3) . . . . ? C183 C150 C151 C152 7.6(6) . . . . ? C147 C146 C151 C150 2.9(4) . . . . ? C145 C146 C151 C150 -177.5(2) . . . . ? C147 C146 C151 C152 -177.6(2) . . . . ? C145 C146 C151 C152 2.1(3) . . . . ? C145 N7 C152 N8 171.5(2) . . . . ? C145 N7 C152 C151 -4.5(3) . . . . ? C150 C151 C152 N8 4.7(5) . . . . ? C146 C151 C152 N8 -174.7(2) . . . . ? C150 C151 C152 N7 -179.1(3) . . . . ? C146 C151 C152 N7 1.4(3) . . . . ? N1 C121 N8 C152 14.1(4) . . . . ? C122 C121 N8 C152 -171.6(2) . . . . ? N7 C152 N8 C121 16.2(4) . . . . ? C151 C152 N8 C121 -168.2(2) . . . . ? C124 C123 C153 C158 -134.2(3) . . . . ? C122 C123 C153 C158 40.4(4) . . . . ? C124 C123 C153 C154 37.8(4) . . . . ? C122 C123 C153 C154 -147.7(3) . . . . ? C158 C153 C154 C155 0.9(4) . . . . ? C123 C153 C154 C155 -171.3(3) . . . . ? C153 C154 C155 C156 0.2(5) . . . . ? C154 C155 C156 C157 -0.9(5) . . . . ? C155 C156 C157 C158 0.5(5) . . . . ? C156 C157 C158 C153 0.6(5) . . . . ? C154 C153 C158 C157 -1.3(4) . . . . ? C123 C153 C158 C157 170.8(3) . . . . ? C133 C134 C159 C164 -127.9(3) . . . . ? C135 C134 C159 C164 45.4(4) . . . . ? C133 C134 C159 C160 44.3(4) . . . . ? C135 C134 C159 C160 -142.4(3) . . . . ? C164 C159 C160 C161 1.4(4) . . . . ? C134 C159 C160 C161 -171.1(3) . . . . ? C159 C160 C161 C162 0.0(5) . . . . ? C160 C161 C162 C163 -0.9(5) . . . . ? C161 C162 C163 C164 0.5(4) . . . . ? C162 C163 C164 C159 0.9(4) . . . . ? C160 C159 C164 C163 -1.9(4) . . . . ? C134 C159 C164 C163 170.5(2) . . . . ? C140 C139 C165 C170 48.0(4) . . . . ? C138 C139 C165 C170 -137.5(3) . . . . ? C140 C139 C165 C166 -125.9(3) . . . . ? C138 C139 C165 C166 48.6(4) . . . . ? C170 C165 C166 C167 -1.6(4) . . . . ? C139 C165 C166 C167 172.5(3) . . . . ? C165 C166 C167 C168 1.3(5) . . . . ? C166 C167 C168 C169 -0.2(5) . . . . ? C167 C168 C169 C170 -0.6(5) . . . . ? C168 C169 C170 C165 0.3(5) . . . . ? C166 C165 C170 C169 0.8(4) . . . . ? C139 C165 C170 C169 -173.2(3) . . . . ? C141 C142 C171 C172 -39.8(4) . . . . ? C143 C142 C171 C172 145.0(3) . . . . ? C141 C142 C171 C176 133.7(3) . . . . ? C143 C142 C171 C176 -41.5(4) . . . . ? C176 C171 C172 C173 -1.9(5) . . . . ? C142 C171 C172 C173 171.8(3) . . . . ? C171 C172 C173 C174 0.5(5) . . . . ? C172 C173 C174 C175 1.1(5) . . . . ? C173 C174 C175 C176 -1.1(5) . . . . ? C174 C175 C176 C171 -0.3(4) . . . . ? C172 C171 C176 C175 1.8(4) . . . . ? C142 C171 C176 C175 -171.8(3) . . . . ? C148 C147 C177 C178 124.2(3) . . . . ? C146 C147 C177 C178 -51.0(4) . . . . ? C148 C147 C177 C182 -51.3(4) . . . . ? C146 C147 C177 C182 133.4(3) . . . . ? C182 C177 C178 C179 2.0(5) . . . . ? C147 C177 C178 C179 -173.7(3) . . . . ? C177 C178 C179 C180 -0.8(5) . . . . ? C178 C179 C180 C181 -2.1(6) . . . . ? C179 C180 C181 C182 3.7(6) . . . . ? C180 C181 C182 C177 -2.4(5) . . . . ? C178 C177 C182 C181 -0.4(5) . . . . ? C147 C177 C182 C181 175.3(3) . . . . ? C219 C150 C183 C184 -11(3) . . . . ? C151 C150 C183 C184 -129.6(6) . . . . ? C149 C150 C183 C184 58.3(8) . . . . ? C219 C150 C183 C188 174(4) . . . . ? C151 C150 C183 C188 55.1(9) . . . . ? C149 C150 C183 C188 -117.0(7) . . . . ? C188 C183 C184 C185 -0.8(11) . . . . ? C150 C183 C184 C185 -176.1(7) . . . . ? C183 C184 C185 C186 2.6(11) . . . . ? C184 C185 C186 C187 -1.7(11) . . . . ? C185 C186 C187 C188 -1.1(10) . . . . ? C186 C187 C188 C183 2.9(10) . . . . ? C184 C183 C188 C187 -2.0(11) . . . . ? C150 C183 C188 C187 173.0(6) . . . . ? C194 C189 C190 C191 -0.3(5) . . . . ? Br1 C189 C190 C191 -178.8(3) . . . . ? C189 C190 C191 C192 1.7(6) . . . . ? C190 C191 C192 C193 -1.8(6) . . . . ? C191 C192 C193 C194 0.5(7) . . . . ? C190 C189 C194 C193 -0.9(5) . . . . ? Br1 C189 C194 C193 177.6(3) . . . . ? C192 C193 C194 C189 0.8(6) . . . . ? C200 C195 C196 C197 0.0(5) . . . . ? Br2 C195 C196 C197 179.6(3) . . . . ? C195 C196 C197 C198 -0.9(6) . . . . ? C196 C197 C198 C199 1.0(6) . . . . ? C197 C198 C199 C200 -0.4(6) . . . . ? C196 C195 C200 C199 0.6(5) . . . . ? Br2 C195 C200 C199 -179.0(2) . . . . ? C198 C199 C200 C195 -0.4(5) . . . . ? C206 C201 C202 C203 2.6(5) . . . . ? Br3 C201 C202 C203 -179.0(3) . . . . ? C201 C202 C203 C204 1.5(5) . . . . ? C202 C203 C204 C205 -6.1(5) . . . . ? C203 C204 C205 C206 7.0(6) . . . . ? C202 C201 C206 C205 -1.9(6) . . . . ? Br3 C201 C206 C205 179.7(3) . . . . ? C204 C205 C206 C201 -3.3(6) . . . . ? C125 C126 C207 C212 127.0(3) . . . . ? C127 C126 C207 C212 -49.7(4) . . . . ? C125 C126 C207 C208 -45.9(4) . . . . ? C127 C126 C207 C208 137.5(3) . . . . ? C212 C207 C208 C209 -0.7(4) . . . . ? C126 C207 C208 C209 172.4(3) . . . . ? C207 C208 C209 C210 -0.7(5) . . . . ? C208 C209 C210 C211 1.9(5) . . . . ? C209 C210 C211 C212 -1.6(4) . . . . ? C210 C211 C212 C207 0.2(4) . . . . ? C208 C207 C212 C211 1.0(4) . . . . ? C126 C207 C212 C211 -172.0(3) . . . . ? C132 C131 C213 C214 125.7(3) . . . . ? C130 C131 C213 C214 -47.4(4) . . . . ? C132 C131 C213 C218 -45.7(4) . . . . ? C130 C131 C213 C218 141.2(3) . . . . ? C218 C213 C214 C215 2.0(4) . . . . ? C131 C213 C214 C215 -169.6(3) . . . . ? C213 C214 C215 C216 -1.4(5) . . . . ? C214 C215 C216 C217 -0.4(5) . . . . ? C215 C216 C217 C218 1.7(4) . . . . ? C216 C217 C218 C213 -1.2(4) . . . . ? C214 C213 C218 C217 -0.7(4) . . . . ? C131 C213 C218 C217 171.0(3) . . . . ? C222 C223 C224 C219 0.3(16) . . . . ? C224 C223 C222 C221 0.9(16) . . . . ? C220 C221 C222 C223 -2.6(17) . . . . ? C222 C221 C220 C219 3.0(16) . . . . ? C151 C150 C219 C224 60.5(16) . . . . ? C149 C150 C219 C224 -131.3(11) . . . . ? C183 C150 C219 C224 -13(2) . . . . ? C151 C150 C219 C220 -123.9(11) . . . . ? C149 C150 C219 C220 44.3(15) . . . . ? C183 C150 C219 C220 163(5) . . . . ? C223 C224 C219 C150 175.8(10) . . . . ? C223 C224 C219 C220 0.2(19) . . . . ? C221 C220 C219 C150 -177.4(11) . . . . ? C221 C220 C219 C224 -1.9(19) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.048 _refine_diff_density_min -0.994 _refine_diff_density_rms 0.062 data_test2 _database_code_depnum_ccdc_archive 'CCDC 904037' #TrackingRef '14385_web_deposit_cif_file_1_SojiShimizu_1349169837.1-C70.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C80 H50 N8, C70, 3.5(C6 H5 Br), C3 H8 O, O' _chemical_formula_sum 'C172.50 H71.50 Br3.50 N8 O1.50' _chemical_formula_weight 2559.56 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 15.5528(7) _cell_length_b 26.0130(12) _cell_length_c 27.1199(12) _cell_angle_alpha 90.00 _cell_angle_beta 93.280(2) _cell_angle_gamma 90.00 _cell_volume 10954.1(9) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 9767 _cell_measurement_theta_min 3.20 _cell_measurement_theta_max 71.33 _exptl_crystal_description prism _exptl_crystal_colour green _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.552 _exptl_crystal_density_method ? _exptl_crystal_F_000 5188 _exptl_absorpt_coefficient_mu 2.143 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.6025 _exptl_absorpt_correction_T_max 0.8364 _exptl_absorpt_process_details ; SADABS (Sheldrick, 1997) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Bruker TXS fine-focus rotating anode' _diffrn_radiation_monochromator 'Bruker Helios multilayer confocal mirror' _diffrn_measurement_device_type 'Bruker APEXII CCD area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.333 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 76797 _diffrn_reflns_av_R_equivalents 0.0278 _diffrn_reflns_av_sigmaI/netI 0.0237 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.36 _diffrn_reflns_theta_max 71.49 _reflns_number_total 20243 _reflns_number_gt 19452 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ;Yadokari-XG 2009 (Wakita, Nemoto et al., 2009) ; _computing_publication_material ;Yadokari-XG 2009 (Wakita, Nemoto et al., 2009) ; _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. After the final refinement, two residual electron peaks greater than 1.0 (<2.49) were observed close to the bromine atoms of bromobenzenes due to a disorder of these solvent molecules. There were two A level alerts in the cif check due to close proximity of hydrogen atoms between a phthalocyanine and a disordered 2-propanol molecules, which are not essential problems in the structural analysis of this crystal. There were 169 restraints on solvent molecules in the final refinement, of which 18 for DFIX, 4 for FLAT, 21 for DELU, 60 for SIMU, and 66 for ISOR commands. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+31.6484P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20243 _refine_ls_number_parameters 1722 _refine_ls_number_restraints 169 _refine_ls_R_factor_all 0.0549 _refine_ls_R_factor_gt 0.0534 _refine_ls_wR_factor_ref 0.1305 _refine_ls_wR_factor_gt 0.1294 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.61412(19) 0.33205(11) 0.21120(11) 0.0224(6) Uani 1 1 d . A 1 C2 C 0.52277(19) 0.32594(11) 0.21033(10) 0.0212(6) Uani 1 1 d . A 1 C3 C 0.47494(19) 0.34822(11) 0.17000(11) 0.0227(6) Uani 1 1 d . A 1 C4 C 0.5165(2) 0.36641(10) 0.12743(11) 0.0237(6) Uani 1 1 d . A 1 C5 C 0.6062(2) 0.36283(10) 0.12428(11) 0.0251(6) Uani 1 1 d . A 1 C6 C 0.65461(19) 0.35024(11) 0.16871(12) 0.0249(6) Uani 1 1 d . A 1 C7 C 0.73799(18) 0.32614(11) 0.16776(12) 0.0258(6) Uani 1 1 d . A 1 C8 C 0.75041(19) 0.29252(12) 0.21013(11) 0.0262(6) Uani 1 1 d . A 1 C9 C 0.6711(2) 0.29621(12) 0.23692(11) 0.0262(6) Uani 1 1 d . A 1 C10 C 0.6391(2) 0.25321(12) 0.25858(10) 0.0256(6) Uani 1 1 d . A 1 C11 C 0.54775(19) 0.24429(12) 0.25574(10) 0.0231(6) Uani 1 1 d . A 1 C12 C 0.48839(18) 0.28018(11) 0.23397(10) 0.0191(5) Uani 1 1 d . A 1 C13 C 0.40875(18) 0.25969(11) 0.21517(10) 0.0207(6) Uani 1 1 d . A 1 C14 C 0.35858(17) 0.28551(11) 0.17625(10) 0.0208(6) Uani 1 1 d . A 1 C15 C 0.39125(18) 0.32897(11) 0.15407(11) 0.0228(6) Uani 1 1 d . A 1 C16 C 0.37911(19) 0.33618(12) 0.10130(12) 0.0261(6) Uani 1 1 d . A 1 C17 C 0.4572(2) 0.35907(11) 0.08500(12) 0.0268(6) Uani 1 1 d . A 1 C18 C 0.4886(2) 0.34428(11) 0.04067(11) 0.0273(6) Uani 1 1 d . A 1 C19 C 0.5796(2) 0.33681(11) 0.03682(11) 0.0263(6) Uani 1 1 d . A 1 C20 C 0.6400(2) 0.34731(11) 0.07672(12) 0.0270(6) Uani 1 1 d . A 1 C21 C 0.7186(2) 0.32053(12) 0.07735(12) 0.0275(6) Uani 1 1 d . A 1 C22 C 0.76927(18) 0.31172(11) 0.12269(12) 0.0249(6) Uani 1 1 d . A 1 C23 C 0.81431(18) 0.26337(12) 0.11902(12) 0.0264(6) Uani 1 1 d . A 1 C24 C 0.82493(18) 0.23101(13) 0.15966(12) 0.0285(7) Uani 1 1 d . A 1 C25 C 0.79224(19) 0.24608(13) 0.20622(12) 0.0283(7) Uani 1 1 d . A 1 C26 C 0.7576(2) 0.20063(12) 0.22930(11) 0.0279(7) Uani 1 1 d . A 1 C27 C 0.6834(2) 0.20416(12) 0.25493(10) 0.0268(6) Uani 1 1 d . A 1 C28 C 0.61794(19) 0.16553(12) 0.24906(10) 0.0244(6) Uani 1 1 d . A 1 C29 C 0.5336(2) 0.18972(12) 0.24988(10) 0.0241(6) Uani 1 1 d . A 1 C30 C 0.46162(19) 0.17024(12) 0.22215(11) 0.0245(6) Uani 1 1 d . A 1 C31 C 0.39523(18) 0.20567(11) 0.20942(11) 0.0237(6) Uani 1 1 d . A 1 C32 C 0.33541(18) 0.19780(12) 0.16614(12) 0.0250(6) Uani 1 1 d . A 1 C33 C 0.31231(17) 0.24779(11) 0.14604(11) 0.0219(6) Uani 1 1 d . A 1 C34 C 0.30149(18) 0.25469(12) 0.09522(12) 0.0263(6) Uani 1 1 d . A 1 C35 C 0.33526(19) 0.29955(12) 0.07239(12) 0.0281(7) Uani 1 1 d . A 1 C36 C 0.3681(2) 0.28408(13) 0.02537(11) 0.0301(7) Uani 1 1 d . A 1 C37 C 0.4428(2) 0.30659(12) 0.01008(11) 0.0291(7) Uani 1 1 d . A 1 C38 C 0.5076(2) 0.27504(13) -0.01179(11) 0.0303(7) Uani 1 1 d . A 1 C39 C 0.5917(2) 0.29406(12) 0.00458(11) 0.0284(7) Uani 1 1 d . A 1 C40 C 0.6633(2) 0.26052(12) 0.01171(11) 0.0269(6) Uani 1 1 d . A 1 C41 C 0.7306(2) 0.27757(12) 0.04511(11) 0.0276(7) Uani 1 1 d . A 1 C42 C 0.78864(19) 0.24203(13) 0.07055(12) 0.0281(7) Uani 1 1 d . A 1 C43 C 0.77540(19) 0.19014(12) 0.06511(11) 0.0257(6) Uani 1 1 d . A 1 C44 C 0.78710(18) 0.15590(12) 0.10766(12) 0.0263(6) Uani 1 1 d . A 1 C45 C 0.81109(18) 0.17613(12) 0.15361(12) 0.0268(6) Uani 1 1 d . A 1 C46 C 0.76945(18) 0.15748(12) 0.19669(11) 0.0255(6) Uani 1 1 d . A 1 C47 C 0.70653(19) 0.11982(11) 0.19168(11) 0.0234(6) Uani 1 1 d . A 1 C48 C 0.62888(19) 0.12420(11) 0.21823(10) 0.0227(6) Uani 1 1 d . A 1 C49 C 0.55721(19) 0.10537(11) 0.18666(11) 0.0232(6) Uani 1 1 d . A 1 C50 C 0.47367(19) 0.12603(11) 0.18917(11) 0.0245(6) Uani 1 1 d . A 1 C51 C 0.41804(18) 0.12127(11) 0.14582(12) 0.0252(6) Uani 1 1 d . A 1 C52 C 0.34705(18) 0.15668(12) 0.13527(12) 0.0266(6) Uani 1 1 d . A 1 C53 C 0.33533(18) 0.16335(12) 0.08289(12) 0.0282(7) Uani 1 1 d . A 1 C54 C 0.31338(18) 0.21108(13) 0.06271(12) 0.0276(7) Uani 1 1 d . A 1 C55 C 0.3545(2) 0.22960(13) 0.01966(11) 0.0298(7) Uani 1 1 d . A 1 C56 C 0.4165(2) 0.19972(13) -0.00156(11) 0.0306(7) Uani 1 1 d . A 1 C57 C 0.4944(2) 0.22285(13) -0.01729(10) 0.0291(7) Uani 1 1 d . A 1 C58 C 0.5649(2) 0.18716(13) -0.00687(10) 0.0284(7) Uani 1 1 d . A 1 C59 C 0.6497(2) 0.20504(12) 0.00584(10) 0.0259(6) Uani 1 1 d . A 1 C60 C 0.7040(2) 0.17137(12) 0.03419(10) 0.0251(6) Uani 1 1 d . A 1 C61 C 0.66998(19) 0.12621(11) 0.05686(11) 0.0242(6) Uani 1 1 d . A 1 C62 C 0.72076(19) 0.11704(11) 0.10225(11) 0.0247(6) Uani 1 1 d . A 1 C63 C 0.6812(2) 0.09930(11) 0.14303(11) 0.0249(6) Uani 1 1 d . A 1 C64 C 0.58892(19) 0.09033(10) 0.14053(11) 0.0221(6) Uani 1 1 d . A 1 C65 C 0.53897(19) 0.09555(10) 0.09545(11) 0.0235(6) Uani 1 1 d . A 1 C66 C 0.4507(2) 0.10641(11) 0.09955(12) 0.0256(6) Uani 1 1 d . A 1 C67 C 0.4007(2) 0.13219(11) 0.06043(12) 0.0278(7) Uani 1 1 d . A 1 C68 C 0.4396(2) 0.15022(13) 0.01970(11) 0.0292(7) Uani 1 1 d . A 1 C69 C 0.5314(2) 0.14242(12) 0.01580(11) 0.0273(6) Uani 1 1 d . A 1 C70 C 0.58121(19) 0.11442(11) 0.05170(11) 0.0229(6) Uani 1 1 d . A 1 N1 N 0.55613(13) 0.31979(8) 0.36267(8) 0.0128(4) Uani 1 1 d . . . H1 H 0.5566 0.2882 0.3743 0.015 Uiso 1 1 calc R . . C71 C 0.48321(16) 0.34615(9) 0.34790(9) 0.0117(5) Uani 1 1 d . . . C72 C 0.51018(16) 0.39406(9) 0.32542(9) 0.0123(5) Uani 1 1 d . . . C73 C 0.46266(16) 0.43413(10) 0.30208(9) 0.0130(5) Uani 1 1 d . . . C74 C 0.50982(17) 0.47794(10) 0.29083(9) 0.0153(5) Uani 1 1 d . . . H2 H 0.4799 0.5069 0.2772 0.018 Uiso 1 1 calc R . . C75 C 0.59858(17) 0.48067(10) 0.29887(9) 0.0151(5) Uani 1 1 d . . . H3 H 0.6271 0.5116 0.2910 0.018 Uiso 1 1 calc R . . C76 C 0.64764(16) 0.43957(10) 0.31815(9) 0.0131(5) Uani 1 1 d . . . C77 C 0.60116(16) 0.39604(9) 0.33222(9) 0.0118(5) Uani 1 1 d . . . C78 C 0.62825(16) 0.34858(9) 0.35709(9) 0.0122(5) Uani 1 1 d . . . N2 N 0.70713(13) 0.33742(8) 0.37568(7) 0.0121(4) Uani 1 1 d . . . N3 N 0.67886(13) 0.24743(8) 0.38246(8) 0.0131(4) Uani 1 1 d . . . C79 C 0.72692(15) 0.29048(10) 0.39270(9) 0.0121(5) Uani 1 1 d . . . C80 C 0.80654(15) 0.27643(10) 0.42152(9) 0.0121(5) Uani 1 1 d . . . C81 C 0.87500(15) 0.30482(10) 0.44415(9) 0.0130(5) Uani 1 1 d . . . C82 C 0.93908(16) 0.27582(10) 0.46988(9) 0.0156(5) Uani 1 1 d . . . H4 H 0.9863 0.2935 0.4859 0.019 Uiso 1 1 calc R . . C83 C 0.93678(16) 0.22245(10) 0.47305(9) 0.0159(5) Uani 1 1 d . . . H5 H 0.9824 0.2051 0.4909 0.019 Uiso 1 1 calc R . . C84 C 0.86954(16) 0.19359(10) 0.45076(9) 0.0133(5) Uani 1 1 d . . . C85 C 0.80501(15) 0.22215(10) 0.42476(9) 0.0122(5) Uani 1 1 d . . . C86 C 0.72563(15) 0.20573(9) 0.39775(9) 0.0117(5) Uani 1 1 d . . . N4 N 0.70721(13) 0.15687(8) 0.38684(7) 0.0125(4) Uani 1 1 d . . . N5 N 0.55570(13) 0.16950(8) 0.37046(7) 0.0127(4) Uani 1 1 d . . . H6 H 0.5535 0.2027 0.3767 0.015 Uiso 1 1 calc R . . C87 C 0.63005(16) 0.14165(9) 0.36999(9) 0.0127(5) Uani 1 1 d . . . C88 C 0.60773(16) 0.08991(10) 0.35347(9) 0.0129(5) Uani 1 1 d . . . C89 C 0.65995(17) 0.04707(10) 0.34506(9) 0.0150(5) Uani 1 1 d . . . C90 C 0.61611(18) 0.00115(10) 0.33453(9) 0.0176(5) Uani 1 1 d . . . H7 H 0.6483 -0.0295 0.3310 0.021 Uiso 1 1 calc R . . C91 C 0.52661(18) -0.00101(10) 0.32899(10) 0.0173(5) Uani 1 1 d . . . H8 H 0.5002 -0.0333 0.3221 0.021 Uiso 1 1 calc R . . C92 C 0.47376(16) 0.04209(10) 0.33308(9) 0.0142(5) Uani 1 1 d . . . C93 C 0.51641(16) 0.08803(9) 0.34753(9) 0.0127(5) Uani 1 1 d . . . C94 C 0.48519(16) 0.13919(9) 0.36001(9) 0.0120(5) Uani 1 1 d . . . N6 N 0.40434(13) 0.15270(8) 0.36577(7) 0.0125(4) Uani 1 1 d . . . N7 N 0.43061(13) 0.24359(8) 0.36475(8) 0.0132(4) Uani 1 1 d . . . C95 C 0.38208(16) 0.20144(10) 0.37372(9) 0.0123(5) Uani 1 1 d . . . C96 C 0.29879(16) 0.21744(10) 0.39148(9) 0.0125(5) Uani 1 1 d . . . C97 C 0.22922(16) 0.18935(10) 0.40783(9) 0.0143(5) Uani 1 1 d . . . C98 C 0.16069(17) 0.21813(11) 0.42423(10) 0.0192(5) Uani 1 1 d . . . H9 H 0.1107 0.2007 0.4339 0.023 Uiso 1 1 calc R . . C99 C 0.16335(17) 0.27121(10) 0.42689(10) 0.0184(5) Uani 1 1 d . . . H10 H 0.1160 0.2888 0.4397 0.022 Uiso 1 1 calc R . . C100 C 0.23283(16) 0.30018(10) 0.41145(9) 0.0144(5) Uani 1 1 d . . . C101 C 0.29951(16) 0.27185(10) 0.39140(9) 0.0126(5) Uani 1 1 d . . . C102 C 0.38215(15) 0.28649(9) 0.37181(9) 0.0116(5) Uani 1 1 d . . . N8 N 0.40348(13) 0.33378(8) 0.35815(7) 0.0124(4) Uani 1 1 d . . . C103 C 0.37018(16) 0.43099(10) 0.28508(9) 0.0134(5) Uani 1 1 d . . . C104 C 0.33584(16) 0.38601(10) 0.26372(9) 0.0149(5) Uani 1 1 d . . . H11 H 0.3707 0.3561 0.2626 0.018 Uiso 1 1 calc R . . C105 C 0.25145(17) 0.38461(11) 0.24413(10) 0.0182(5) Uani 1 1 d . . . H12 H 0.2293 0.3539 0.2293 0.022 Uiso 1 1 calc R . . C106 C 0.19916(17) 0.42776(11) 0.24611(10) 0.0206(6) Uani 1 1 d . . . H13 H 0.1410 0.4265 0.2334 0.025 Uiso 1 1 calc R . . C107 C 0.23268(18) 0.47283(11) 0.26683(10) 0.0203(6) Uani 1 1 d . . . H14 H 0.1975 0.5026 0.2680 0.024 Uiso 1 1 calc R . . C108 C 0.31736(17) 0.47456(10) 0.28579(10) 0.0168(5) Uani 1 1 d . . . H15 H 0.3399 0.5057 0.2994 0.020 Uiso 1 1 calc R . . C109 C 0.74265(16) 0.44437(10) 0.32069(9) 0.0153(5) Uani 1 1 d . . . C110 C 0.79414(17) 0.40733(11) 0.29977(10) 0.0187(5) Uani 1 1 d . . . H16 H 0.7689 0.3766 0.2867 0.022 Uiso 1 1 calc R . . C111 C 0.88209(18) 0.41526(11) 0.29793(11) 0.0235(6) Uani 1 1 d . . . H17 H 0.9166 0.3902 0.2829 0.028 Uiso 1 1 calc R . . C112 C 0.91996(18) 0.45954(13) 0.31787(11) 0.0266(6) Uani 1 1 d . . . H18 H 0.9803 0.4647 0.3168 0.032 Uiso 1 1 calc R . . C113 C 0.86960(19) 0.49611(12) 0.33933(11) 0.0253(6) Uani 1 1 d . . . H19 H 0.8954 0.5262 0.3534 0.030 Uiso 1 1 calc R . . C114 C 0.78129(18) 0.48880(11) 0.34031(10) 0.0196(5) Uani 1 1 d . . . H20 H 0.7468 0.5144 0.3545 0.024 Uiso 1 1 calc R . . C115 C 0.88449(16) 0.36169(10) 0.44482(9) 0.0136(5) Uani 1 1 d . . . C116 C 0.81669(16) 0.39472(10) 0.45354(9) 0.0147(5) Uani 1 1 d . . . H21 H 0.7603 0.3812 0.4558 0.018 Uiso 1 1 calc R . . C117 C 0.83037(18) 0.44712(10) 0.45903(10) 0.0186(5) Uani 1 1 d . . . H22 H 0.7834 0.4691 0.4652 0.022 Uiso 1 1 calc R . . C118 C 0.91237(19) 0.46770(11) 0.45561(10) 0.0210(6) Uani 1 1 d . . . H23 H 0.9218 0.5035 0.4601 0.025 Uiso 1 1 calc R . . C119 C 0.98024(17) 0.43556(11) 0.44559(10) 0.0198(5) Uani 1 1 d . . . H24 H 1.0362 0.4494 0.4424 0.024 Uiso 1 1 calc R . . C120 C 0.96648(17) 0.38310(10) 0.44019(10) 0.0170(5) Uani 1 1 d . . . H25 H 1.0133 0.3613 0.4332 0.020 Uiso 1 1 calc R . . C121 C 0.86772(16) 0.13717(10) 0.45808(9) 0.0136(5) Uani 1 1 d . . . C122 C 0.94100(17) 0.10770(10) 0.45084(10) 0.0172(5) Uani 1 1 d . . . H26 H 0.9910 0.1238 0.4395 0.021 Uiso 1 1 calc R . . C123 C 0.94168(18) 0.05520(11) 0.46007(10) 0.0209(6) Uani 1 1 d . . . H27 H 0.9920 0.0357 0.4549 0.025 Uiso 1 1 calc R . . C124 C 0.86958(19) 0.03121(10) 0.47681(10) 0.0212(6) Uani 1 1 d . . . H28 H 0.8702 -0.0047 0.4832 0.025 Uiso 1 1 calc R . . C125 C 0.79615(18) 0.06008(11) 0.48420(10) 0.0195(5) Uani 1 1 d . . . H29 H 0.7464 0.0438 0.4957 0.023 Uiso 1 1 calc R . . C126 C 0.79494(17) 0.11246(10) 0.47497(9) 0.0161(5) Uani 1 1 d . . . H30 H 0.7444 0.1318 0.4801 0.019 Uiso 1 1 calc R . . C127 C 0.75501(17) 0.04878(10) 0.34068(9) 0.0159(5) Uani 1 1 d . . . C128 C 0.79207(17) 0.08872(11) 0.31538(9) 0.0183(5) Uani 1 1 d . . . H31 H 0.7578 0.1175 0.3051 0.022 Uiso 1 1 calc R . . C129 C 0.87846(18) 0.08736(12) 0.30479(10) 0.0232(6) Uani 1 1 d . . . H32 H 0.9028 0.1150 0.2875 0.028 Uiso 1 1 calc R . . C130 C 0.92908(18) 0.04551(13) 0.31954(11) 0.0269(6) Uani 1 1 d . . . H33 H 0.9878 0.0440 0.3117 0.032 Uiso 1 1 calc R . . C131 C 0.89364(19) 0.00607(12) 0.34572(11) 0.0266(6) Uani 1 1 d . . . H34 H 0.9285 -0.0222 0.3565 0.032 Uiso 1 1 calc R . . C132 C 0.80741(18) 0.00739(11) 0.35639(10) 0.0209(6) Uani 1 1 d . . . H35 H 0.7837 -0.0200 0.3745 0.025 Uiso 1 1 calc R . . C133 C 0.38042(17) 0.03686(10) 0.31858(9) 0.0157(5) Uani 1 1 d . . . C134 C 0.33846(18) -0.00949(11) 0.32736(10) 0.0201(5) Uani 1 1 d . . . H36 H 0.3677 -0.0355 0.3463 0.024 Uiso 1 1 calc R . . C135 C 0.25481(19) -0.01802(12) 0.30880(11) 0.0250(6) Uani 1 1 d . . . H37 H 0.2274 -0.0499 0.3148 0.030 Uiso 1 1 calc R . . C136 C 0.21111(18) 0.01965(12) 0.28156(11) 0.0252(6) Uani 1 1 d . . . H38 H 0.1538 0.0137 0.2688 0.030 Uiso 1 1 calc R . . C137 C 0.25129(18) 0.06607(12) 0.27302(10) 0.0228(6) Uani 1 1 d . . . H39 H 0.2212 0.0921 0.2545 0.027 Uiso 1 1 calc R . . C138 C 0.33524(17) 0.07485(10) 0.29131(10) 0.0180(5) Uani 1 1 d . . . H40 H 0.3621 0.1068 0.2853 0.022 Uiso 1 1 calc R . . C139 C 0.22347(16) 0.13238(10) 0.41045(9) 0.0153(5) Uani 1 1 d . . . C140 C 0.28624(17) 0.10320(11) 0.43635(10) 0.0199(5) Uani 1 1 d . . . H41 H 0.3360 0.1195 0.4510 0.024 Uiso 1 1 calc R . . C141 C 0.27637(19) 0.05042(11) 0.44086(11) 0.0238(6) Uani 1 1 d . . . H42 H 0.3193 0.0307 0.4586 0.029 Uiso 1 1 calc R . . C142 C 0.2038(2) 0.02639(11) 0.41954(11) 0.0240(6) Uani 1 1 d . . . H43 H 0.1974 -0.0098 0.4225 0.029 Uiso 1 1 calc R . . C143 C 0.14094(19) 0.05483(11) 0.39412(10) 0.0242(6) Uani 1 1 d . . . H44 H 0.0912 0.0383 0.3797 0.029 Uiso 1 1 calc R . . C144 C 0.15037(17) 0.10787(11) 0.38961(10) 0.0201(5) Uani 1 1 d . . . H45 H 0.1068 0.1274 0.3723 0.024 Uiso 1 1 calc R . . C145 C 0.23140(15) 0.35645(10) 0.42155(9) 0.0149(5) Uani 1 1 d . . . C146 C 0.21174(17) 0.37212(11) 0.46913(10) 0.0183(5) Uani 1 1 d . . . H46 H 0.2015 0.3468 0.4934 0.022 Uiso 1 1 calc R . . C147 C 0.20694(18) 0.42352(11) 0.48144(10) 0.0211(6) Uani 1 1 d . . . H47 H 0.1943 0.4333 0.5140 0.025 Uiso 1 1 calc R . . C148 C 0.22071(18) 0.46085(11) 0.44613(11) 0.0222(6) Uani 1 1 d . . . H48 H 0.2174 0.4963 0.4543 0.027 Uiso 1 1 calc R . . C149 C 0.23931(18) 0.44600(11) 0.39883(10) 0.0208(6) Uani 1 1 d . . . H49 H 0.2483 0.4715 0.3746 0.025 Uiso 1 1 calc R . . C150 C 0.24495(16) 0.39422(10) 0.38645(10) 0.0171(5) Uani 1 1 d . . . H50 H 0.2581 0.3846 0.3539 0.021 Uiso 1 1 calc R . . Br1 Br 0.20027(2) 0.212866(16) 0.262885(14) 0.03983(10) Uani 1 1 d . B 2 C151 C 0.10309(18) 0.24271(12) 0.29116(10) 0.0240(6) Uani 1 1 d . B 2 C152 C 0.0305(2) 0.21324(13) 0.29739(12) 0.0330(7) Uani 1 1 d . B 2 H51 H 0.0291 0.1780 0.2884 0.040 Uiso 1 1 calc R B 2 C153 C -0.0403(2) 0.23620(16) 0.31708(13) 0.0387(8) Uani 1 1 d . B 2 H52 H -0.0906 0.2165 0.3218 0.046 Uiso 1 1 calc R B 2 C154 C -0.0381(2) 0.28770(15) 0.32983(12) 0.0366(8) Uani 1 1 d . B 2 H53 H -0.0872 0.3035 0.3425 0.044 Uiso 1 1 calc R B 2 C155 C 0.0354(2) 0.31603(13) 0.32408(11) 0.0307(7) Uani 1 1 d . B 2 H54 H 0.0370 0.3512 0.3335 0.037 Uiso 1 1 calc R B 2 C156 C 0.1069(2) 0.29376(12) 0.30469(11) 0.0252(6) Uani 1 1 d . B 2 H55 H 0.1577 0.3133 0.3008 0.030 Uiso 1 1 calc R B 2 Br2 Br 0.14523(2) 0.374522(15) 0.035250(12) 0.03636(10) Uani 1 1 d . C 2 C157 C 0.0724(2) 0.36937(12) 0.08940(11) 0.0255(6) Uani 1 1 d . C 2 C158 C -0.00684(19) 0.39364(12) 0.08601(12) 0.0266(6) Uani 1 1 d . C 2 H56 H -0.0252 0.4120 0.0570 0.032 Uiso 1 1 calc R C 2 C159 C -0.0588(2) 0.39067(15) 0.12556(13) 0.0372(8) Uani 1 1 d . C 2 H57 H -0.1131 0.4075 0.1241 0.045 Uiso 1 1 calc R C 2 C160 C -0.0319(3) 0.36323(18) 0.16740(13) 0.0515(11) Uani 1 1 d . C 2 H58 H -0.0679 0.3610 0.1945 0.062 Uiso 1 1 calc R C 2 C161 C 0.0474(3) 0.33905(18) 0.16980(14) 0.0515(11) Uani 1 1 d . C 2 H59 H 0.0655 0.3201 0.1985 0.062 Uiso 1 1 calc R C 2 C162 C 0.1006(2) 0.34228(14) 0.13088(13) 0.0388(8) Uani 1 1 d . C 2 H60 H 0.1555 0.3262 0.1327 0.047 Uiso 1 1 calc R C 2 Br3 Br -0.08886(3) 0.69948(2) 0.40252(2) 0.07165(17) Uani 1 1 d . D 2 C163 C -0.02393(19) 0.64113(13) 0.38416(13) 0.0307(7) Uani 1 1 d . D 2 C164 C 0.01295(19) 0.61084(13) 0.42090(11) 0.0287(7) Uani 1 1 d . D 2 H61 H 0.0053 0.6187 0.4546 0.034 Uiso 1 1 calc R D 2 C165 C 0.0612(2) 0.56893(13) 0.40839(13) 0.0329(7) Uani 1 1 d . D 2 H62 H 0.0868 0.5477 0.4337 0.039 Uiso 1 1 calc R D 2 C166 C 0.0726(2) 0.55744(14) 0.36010(15) 0.0385(8) Uani 1 1 d . D 2 H63 H 0.1065 0.5287 0.3519 0.046 Uiso 1 1 calc R D 2 C167 C 0.0347(3) 0.58768(17) 0.32337(13) 0.0460(10) Uani 1 1 d . D 2 H64 H 0.0420 0.5793 0.2898 0.055 Uiso 1 1 calc R D 2 C168 C -0.0142(2) 0.63052(15) 0.33482(13) 0.0410(9) Uani 1 1 d . D 2 H65 H -0.0400 0.6517 0.3096 0.049 Uiso 1 1 calc R D 2 Br4 Br 0.41683(7) 0.53282(7) 0.56942(5) 0.0282(2) Uani 0.50 1 d PDU E 2 C169 C 0.4746(3) 0.5074(2) 0.51494(19) 0.0173(10) Uani 0.50 1 d PDU E 2 C170 C 0.5585(9) 0.5207(6) 0.5099(5) 0.021(3) Uani 0.50 1 d PDU E 2 H66 H 0.5877 0.5419 0.5339 0.025 Uiso 0.50 1 calc PR E 2 C171 C 0.6007(4) 0.5032(2) 0.4699(2) 0.0245(12) Uani 0.50 1 d PDU E 2 H67 H 0.6587 0.5128 0.4657 0.029 Uiso 0.50 1 calc PR E 2 C172 C 0.5575(7) 0.4715(5) 0.4359(5) 0.036(3) Uani 0.50 1 d PDU E 2 H68 H 0.5866 0.4588 0.4085 0.043 Uiso 0.50 1 calc PR E 2 C173 C 0.4735(4) 0.4580(2) 0.4411(2) 0.0300(13) Uani 0.50 1 d PDU E 2 H69 H 0.4444 0.4365 0.4173 0.036 Uiso 0.50 1 calc PR E 2 C174 C 0.4309(9) 0.4759(6) 0.4813(5) 0.020(3) Uani 0.50 1 d PDU E 2 H70 H 0.3727 0.4666 0.4855 0.024 Uiso 0.50 1 calc PR E 2 O1 O 0.4728(10) 0.5350(5) 0.0256(6) 0.122(5) Uani 0.50 1 d PDU F 3 H71 H 0.5050 0.5446 0.0498 0.182 Uiso 0.50 1 calc PR F 3 C176 C 0.5526(3) 0.46913(19) 0.05522(19) 0.0155(10) Uani 0.50 1 d PDU F 3 H72 H 0.5676 0.4326 0.0544 0.023 Uiso 0.50 1 calc PR F 3 H73 H 0.5301 0.4775 0.0873 0.023 Uiso 0.50 1 calc PR F 3 H74 H 0.6041 0.4898 0.0504 0.023 Uiso 0.50 1 calc PR F 3 C177 C 0.4874(5) 0.4803(3) 0.0161(2) 0.0340(14) Uani 0.50 1 d PDU F 3 H75 H 0.4342 0.4591 0.0185 0.041 Uiso 0.50 1 calc PR F 3 C175 C 0.5407(7) 0.4630(5) -0.0227(6) 0.050(3) Uani 0.50 1 d PDU F 3 H76 H 0.6012 0.4626 -0.0104 0.075 Uiso 0.50 1 calc PR F 3 H77 H 0.5338 0.4864 -0.0510 0.075 Uiso 0.50 1 calc PR F 3 H78 H 0.5232 0.4282 -0.0330 0.075 Uiso 0.50 1 calc PR F 3 O2 O 0.3365(9) 0.4402(4) 0.0500(4) 0.293(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0270(15) 0.0144(13) 0.0257(14) -0.0111(11) 0.0007(11) -0.0029(11) C2 0.0267(15) 0.0151(13) 0.0224(13) -0.0094(11) 0.0053(11) 0.0028(11) C3 0.0251(15) 0.0143(14) 0.0290(15) -0.0070(11) 0.0041(11) 0.0034(11) C4 0.0310(16) 0.0083(13) 0.0322(15) -0.0004(11) 0.0043(12) 0.0011(11) C5 0.0340(16) 0.0067(13) 0.0346(16) 0.0009(11) 0.0027(13) -0.0027(11) C6 0.0229(15) 0.0136(14) 0.0382(17) -0.0074(12) 0.0035(12) -0.0052(11) C7 0.0175(14) 0.0176(14) 0.0420(17) -0.0070(12) -0.0002(12) -0.0083(11) C8 0.0221(14) 0.0272(16) 0.0285(15) -0.0085(12) -0.0050(12) -0.0090(12) C9 0.0272(15) 0.0262(16) 0.0241(14) -0.0118(12) -0.0078(12) 0.0006(12) C10 0.0273(15) 0.0336(17) 0.0154(13) -0.0062(11) -0.0021(11) 0.0031(13) C11 0.0259(15) 0.0328(16) 0.0112(12) -0.0026(11) 0.0057(10) 0.0050(12) C12 0.0209(13) 0.0217(14) 0.0153(12) -0.0057(10) 0.0059(10) 0.0032(11) C13 0.0176(13) 0.0232(15) 0.0221(13) -0.0047(11) 0.0098(10) 0.0016(11) C14 0.0150(13) 0.0219(14) 0.0261(14) -0.0060(11) 0.0063(10) 0.0047(11) C15 0.0172(13) 0.0180(14) 0.0337(15) -0.0068(11) 0.0049(11) 0.0060(11) C16 0.0231(15) 0.0216(15) 0.0335(16) 0.0019(12) 0.0014(12) 0.0098(12) C17 0.0317(16) 0.0133(14) 0.0356(16) 0.0062(12) 0.0026(13) 0.0059(12) C18 0.0338(17) 0.0184(15) 0.0297(15) 0.0079(12) 0.0017(12) 0.0026(12) C19 0.0341(17) 0.0208(15) 0.0247(14) 0.0111(11) 0.0068(12) 0.0017(12) C20 0.0285(16) 0.0166(14) 0.0362(17) 0.0099(12) 0.0065(13) -0.0052(12) C21 0.0273(15) 0.0203(15) 0.0359(16) 0.0083(12) 0.0100(13) -0.0073(12) C22 0.0146(13) 0.0208(15) 0.0398(17) 0.0007(12) 0.0052(12) -0.0081(11) C23 0.0136(13) 0.0277(16) 0.0388(17) -0.0022(13) 0.0098(12) -0.0044(11) C24 0.0098(13) 0.0315(17) 0.0440(18) -0.0002(14) -0.0003(12) -0.0007(11) C25 0.0171(14) 0.0328(17) 0.0338(16) -0.0024(13) -0.0091(12) -0.0020(12) C26 0.0234(15) 0.0325(17) 0.0261(15) 0.0043(12) -0.0127(12) 0.0002(12) C27 0.0336(16) 0.0304(16) 0.0153(13) 0.0000(11) -0.0079(11) 0.0078(13) C28 0.0283(15) 0.0303(16) 0.0148(12) 0.0091(11) 0.0030(11) 0.0074(12) C29 0.0336(16) 0.0264(15) 0.0132(12) 0.0070(11) 0.0101(11) 0.0091(12) C30 0.0250(15) 0.0246(15) 0.0251(14) 0.0068(12) 0.0130(11) -0.0009(12) C31 0.0198(14) 0.0234(15) 0.0295(15) -0.0007(12) 0.0147(11) -0.0030(11) C32 0.0135(13) 0.0244(15) 0.0382(17) 0.0010(12) 0.0113(11) -0.0026(11) C33 0.0093(12) 0.0251(15) 0.0317(15) -0.0028(12) 0.0038(10) 0.0022(11) C34 0.0112(13) 0.0307(16) 0.0363(16) -0.0019(13) -0.0042(11) 0.0068(11) C35 0.0221(15) 0.0266(16) 0.0349(16) 0.0024(13) -0.0048(12) 0.0090(12) C36 0.0304(16) 0.0320(17) 0.0263(15) 0.0051(13) -0.0113(12) 0.0078(13) C37 0.0350(17) 0.0273(16) 0.0241(15) 0.0077(12) -0.0074(12) 0.0058(13) C38 0.0400(18) 0.0352(18) 0.0154(13) 0.0052(12) -0.0006(12) 0.0047(14) C39 0.0354(17) 0.0305(17) 0.0199(14) 0.0093(12) 0.0084(12) 0.0030(13) C40 0.0311(16) 0.0311(17) 0.0200(14) 0.0090(12) 0.0147(12) 0.0038(13) C41 0.0266(15) 0.0297(16) 0.0283(15) 0.0079(12) 0.0160(12) -0.0041(12) C42 0.0196(14) 0.0321(17) 0.0341(16) 0.0041(13) 0.0152(12) -0.0018(12) C43 0.0203(14) 0.0290(16) 0.0294(15) -0.0005(12) 0.0143(12) 0.0041(12) C44 0.0157(13) 0.0288(16) 0.0353(16) -0.0023(13) 0.0080(12) 0.0099(12) C45 0.0132(13) 0.0268(16) 0.0403(17) 0.0010(13) -0.0004(12) 0.0083(11) C46 0.0167(13) 0.0286(16) 0.0308(15) 0.0076(12) -0.0014(11) 0.0113(12) C47 0.0260(15) 0.0194(14) 0.0250(14) 0.0072(11) 0.0011(11) 0.0098(11) C48 0.0259(15) 0.0190(14) 0.0233(14) 0.0110(11) 0.0031(11) 0.0057(11) C49 0.0294(15) 0.0128(13) 0.0278(15) 0.0076(11) 0.0059(12) -0.0002(11) C50 0.0271(15) 0.0172(14) 0.0303(15) 0.0069(11) 0.0106(12) -0.0048(11) C51 0.0190(14) 0.0152(14) 0.0416(17) 0.0048(12) 0.0054(12) -0.0060(11) C52 0.0172(14) 0.0222(15) 0.0409(17) -0.0004(13) 0.0054(12) -0.0072(11) C53 0.0160(14) 0.0260(16) 0.0418(18) -0.0051(13) -0.0061(12) -0.0085(12) C54 0.0146(13) 0.0354(17) 0.0316(16) -0.0049(13) -0.0087(11) -0.0003(12) C55 0.0265(16) 0.0366(18) 0.0248(15) -0.0054(13) -0.0112(12) 0.0013(13) C56 0.0349(17) 0.0366(18) 0.0190(14) -0.0075(12) -0.0101(12) 0.0003(14) C57 0.0381(18) 0.0366(18) 0.0121(12) -0.0003(12) -0.0017(12) 0.0046(14) C58 0.0398(18) 0.0325(17) 0.0133(13) -0.0061(12) 0.0044(12) 0.0039(14) C59 0.0308(16) 0.0341(17) 0.0141(13) -0.0027(11) 0.0115(11) 0.0015(13) C60 0.0324(16) 0.0242(15) 0.0200(13) -0.0044(11) 0.0135(12) 0.0059(12) C61 0.0275(15) 0.0195(14) 0.0263(14) -0.0088(11) 0.0085(12) 0.0064(12) C62 0.0241(15) 0.0184(14) 0.0320(15) -0.0038(12) 0.0060(12) 0.0095(11) C63 0.0309(16) 0.0118(13) 0.0323(16) 0.0023(11) 0.0043(12) 0.0100(11) C64 0.0292(15) 0.0072(12) 0.0299(15) 0.0011(10) 0.0031(12) 0.0015(10) C65 0.0303(16) 0.0106(13) 0.0298(15) -0.0062(11) 0.0027(12) 0.0002(11) C66 0.0272(15) 0.0130(14) 0.0365(16) -0.0045(12) 0.0024(12) -0.0066(11) C67 0.0278(16) 0.0184(15) 0.0361(17) -0.0103(12) -0.0089(13) -0.0071(12) C68 0.0301(16) 0.0315(17) 0.0251(15) -0.0147(13) -0.0074(12) -0.0028(13) C69 0.0355(17) 0.0265(16) 0.0199(14) -0.0120(12) 0.0012(12) 0.0027(13) C70 0.0297(15) 0.0152(14) 0.0241(14) -0.0109(11) 0.0033(11) 0.0018(11) N1 0.0104(10) 0.0099(10) 0.0182(10) 0.0007(8) 0.0018(8) -0.0002(8) C71 0.0132(12) 0.0088(12) 0.0131(11) -0.0023(9) 0.0009(9) 0.0006(9) C72 0.0146(12) 0.0098(12) 0.0127(11) -0.0021(9) 0.0019(9) -0.0003(9) C73 0.0148(12) 0.0114(12) 0.0130(11) -0.0006(9) 0.0029(9) 0.0014(9) C74 0.0187(13) 0.0104(12) 0.0166(12) 0.0014(9) 0.0009(10) 0.0025(10) C75 0.0178(13) 0.0099(12) 0.0178(12) 0.0014(9) 0.0023(10) -0.0024(10) C76 0.0137(12) 0.0130(12) 0.0126(11) -0.0008(9) 0.0018(9) -0.0015(9) C77 0.0146(12) 0.0095(12) 0.0113(11) -0.0014(9) 0.0020(9) 0.0001(9) C78 0.0142(12) 0.0101(12) 0.0126(11) -0.0021(9) 0.0013(9) 0.0001(9) N2 0.0123(10) 0.0101(10) 0.0139(10) 0.0001(8) 0.0018(8) 0.0012(8) N3 0.0125(10) 0.0106(10) 0.0164(10) 0.0000(8) 0.0035(8) -0.0004(8) C79 0.0104(11) 0.0126(12) 0.0135(11) 0.0003(9) 0.0037(9) -0.0001(9) C80 0.0103(11) 0.0117(12) 0.0146(11) 0.0009(9) 0.0038(9) 0.0019(9) C81 0.0103(11) 0.0132(12) 0.0161(12) 0.0004(9) 0.0045(9) -0.0007(9) C82 0.0104(12) 0.0170(13) 0.0194(12) 0.0005(10) 0.0013(9) -0.0017(10) C83 0.0106(12) 0.0178(13) 0.0195(12) 0.0014(10) 0.0011(9) 0.0027(10) C84 0.0115(11) 0.0137(13) 0.0151(11) 0.0003(9) 0.0042(9) 0.0021(9) C85 0.0102(11) 0.0127(12) 0.0141(11) 0.0001(9) 0.0043(9) 0.0001(9) C86 0.0099(11) 0.0113(12) 0.0142(11) 0.0008(9) 0.0034(9) 0.0006(9) N4 0.0124(10) 0.0115(10) 0.0136(10) 0.0002(8) 0.0018(8) 0.0010(8) N5 0.0121(10) 0.0100(10) 0.0162(10) 0.0003(8) 0.0025(8) 0.0000(8) C87 0.0159(12) 0.0104(12) 0.0121(11) 0.0019(9) 0.0028(9) 0.0009(9) C88 0.0155(12) 0.0110(12) 0.0123(11) 0.0014(9) 0.0014(9) 0.0005(9) C89 0.0187(13) 0.0128(12) 0.0134(11) 0.0005(9) 0.0005(9) 0.0038(10) C90 0.0233(14) 0.0106(12) 0.0187(12) 0.0001(10) 0.0003(10) 0.0052(10) C91 0.0241(14) 0.0084(12) 0.0195(13) -0.0005(9) 0.0016(10) -0.0017(10) C92 0.0178(13) 0.0106(12) 0.0145(11) 0.0000(9) 0.0031(9) -0.0014(10) C93 0.0152(12) 0.0109(12) 0.0122(11) 0.0013(9) 0.0024(9) 0.0003(9) C94 0.0142(12) 0.0100(12) 0.0120(11) 0.0021(9) 0.0019(9) -0.0005(9) N6 0.0130(10) 0.0107(10) 0.0139(10) -0.0002(8) 0.0024(8) -0.0006(8) N7 0.0136(10) 0.0105(10) 0.0154(10) -0.0001(8) 0.0009(8) -0.0005(8) C95 0.0120(12) 0.0116(12) 0.0130(11) 0.0002(9) -0.0004(9) -0.0004(9) C96 0.0112(11) 0.0132(12) 0.0131(11) -0.0001(9) 0.0003(9) 0.0003(9) C97 0.0119(12) 0.0139(13) 0.0172(12) 0.0020(9) 0.0006(9) -0.0001(9) C98 0.0125(12) 0.0193(14) 0.0262(14) 0.0040(11) 0.0061(10) -0.0009(10) C99 0.0137(12) 0.0168(13) 0.0254(14) 0.0026(10) 0.0069(10) 0.0044(10) C100 0.0102(11) 0.0158(13) 0.0173(12) 0.0018(10) 0.0014(9) 0.0027(9) C101 0.0122(12) 0.0123(12) 0.0131(11) 0.0011(9) -0.0005(9) 0.0000(9) C102 0.0113(11) 0.0108(12) 0.0126(11) -0.0003(9) 0.0005(9) 0.0008(9) N8 0.0126(10) 0.0104(10) 0.0140(10) -0.0002(8) 0.0003(8) 0.0003(8) C103 0.0144(12) 0.0129(12) 0.0133(11) 0.0022(9) 0.0029(9) 0.0000(9) C104 0.0160(12) 0.0130(12) 0.0158(12) 0.0013(9) 0.0024(9) 0.0019(10) C105 0.0182(13) 0.0180(13) 0.0184(12) 0.0002(10) 0.0005(10) -0.0031(10) C106 0.0142(13) 0.0256(15) 0.0217(13) 0.0046(11) -0.0007(10) 0.0011(11) C107 0.0177(13) 0.0198(14) 0.0235(13) 0.0049(11) 0.0026(10) 0.0071(11) C108 0.0179(13) 0.0131(13) 0.0195(12) 0.0019(10) 0.0021(10) 0.0013(10) C109 0.0154(12) 0.0171(13) 0.0135(11) 0.0050(10) 0.0002(9) -0.0031(10) C110 0.0191(13) 0.0163(13) 0.0208(13) 0.0032(10) 0.0010(10) 0.0002(10) C111 0.0178(13) 0.0246(15) 0.0283(15) 0.0060(12) 0.0033(11) 0.0044(11) C112 0.0119(13) 0.0394(18) 0.0282(15) 0.0092(13) -0.0016(11) -0.0059(12) C113 0.0238(15) 0.0284(16) 0.0233(14) 0.0023(12) -0.0027(11) -0.0127(12) C114 0.0201(13) 0.0199(14) 0.0188(13) 0.0016(10) 0.0014(10) -0.0041(11) C115 0.0149(12) 0.0138(13) 0.0121(11) 0.0004(9) -0.0001(9) -0.0022(10) C116 0.0138(12) 0.0171(13) 0.0132(11) 0.0001(9) 0.0015(9) -0.0018(10) C117 0.0228(14) 0.0150(13) 0.0179(12) -0.0022(10) 0.0002(10) 0.0019(10) C118 0.0270(15) 0.0127(13) 0.0230(13) -0.0014(10) -0.0012(11) -0.0038(11) C119 0.0159(13) 0.0180(14) 0.0253(14) 0.0024(11) -0.0009(10) -0.0067(10) C120 0.0134(12) 0.0167(13) 0.0207(13) 0.0008(10) 0.0005(10) 0.0000(10) C121 0.0158(12) 0.0124(12) 0.0125(11) 0.0007(9) -0.0008(9) 0.0014(9) C122 0.0149(12) 0.0169(13) 0.0197(13) 0.0010(10) 0.0010(10) 0.0011(10) C123 0.0234(14) 0.0170(14) 0.0220(13) -0.0002(11) -0.0005(11) 0.0081(11) C124 0.0321(15) 0.0098(13) 0.0214(13) 0.0019(10) -0.0022(11) 0.0026(11) C125 0.0222(14) 0.0169(13) 0.0193(13) 0.0038(10) 0.0009(10) -0.0035(11) C126 0.0149(12) 0.0165(13) 0.0170(12) 0.0019(10) 0.0006(9) 0.0026(10) C127 0.0165(13) 0.0167(13) 0.0144(12) -0.0043(10) -0.0003(9) 0.0048(10) C128 0.0196(13) 0.0186(14) 0.0166(12) -0.0031(10) 0.0007(10) 0.0045(10) C129 0.0186(14) 0.0318(16) 0.0193(13) -0.0046(11) 0.0023(10) 0.0007(12) C130 0.0151(13) 0.0432(18) 0.0223(14) -0.0070(13) 0.0000(11) 0.0070(12) C131 0.0239(15) 0.0325(17) 0.0227(14) -0.0047(12) -0.0053(11) 0.0158(13) C132 0.0236(14) 0.0201(14) 0.0185(13) -0.0017(10) -0.0021(10) 0.0069(11) C133 0.0179(13) 0.0138(13) 0.0156(12) -0.0047(10) 0.0025(10) -0.0015(10) C134 0.0239(14) 0.0148(13) 0.0219(13) -0.0024(10) 0.0032(11) -0.0042(11) C135 0.0266(15) 0.0229(15) 0.0262(14) -0.0085(12) 0.0077(12) -0.0118(12) C136 0.0162(13) 0.0331(17) 0.0264(14) -0.0130(12) 0.0025(11) -0.0055(12) C137 0.0197(14) 0.0260(15) 0.0226(13) -0.0075(11) -0.0007(11) 0.0036(11) C138 0.0202(13) 0.0147(13) 0.0193(12) -0.0047(10) 0.0028(10) -0.0009(10) C139 0.0146(12) 0.0136(13) 0.0185(12) 0.0024(10) 0.0070(10) -0.0010(10) C140 0.0145(13) 0.0193(14) 0.0261(14) 0.0039(11) 0.0042(10) -0.0021(10) C141 0.0230(14) 0.0179(14) 0.0313(15) 0.0071(11) 0.0073(12) 0.0035(11) C142 0.0335(16) 0.0131(13) 0.0263(14) 0.0019(11) 0.0100(12) -0.0038(11) C143 0.0267(15) 0.0233(15) 0.0229(14) -0.0020(11) 0.0047(11) -0.0120(12) C144 0.0167(13) 0.0211(14) 0.0225(13) 0.0028(11) 0.0019(10) -0.0028(11) C145 0.0074(11) 0.0179(13) 0.0194(12) 0.0001(10) 0.0010(9) 0.0037(9) C146 0.0148(12) 0.0207(14) 0.0198(13) 0.0017(10) 0.0029(10) 0.0043(10) C147 0.0204(13) 0.0238(15) 0.0192(13) -0.0042(11) 0.0018(10) 0.0069(11) C148 0.0234(14) 0.0155(14) 0.0276(14) -0.0045(11) 0.0009(11) 0.0048(11) C149 0.0218(14) 0.0153(13) 0.0254(14) 0.0021(11) 0.0036(11) 0.0022(11) C150 0.0149(12) 0.0177(13) 0.0190(12) -0.0009(10) 0.0033(10) 0.0033(10) Br1 0.03270(19) 0.0499(2) 0.03818(19) -0.00478(16) 0.01270(14) 0.01260(16) C151 0.0203(14) 0.0324(16) 0.0198(13) 0.0010(12) 0.0052(11) 0.0040(12) C152 0.0356(18) 0.0312(18) 0.0325(17) -0.0001(13) 0.0046(13) -0.0068(14) C153 0.0247(16) 0.056(2) 0.0365(18) 0.0055(16) 0.0088(13) -0.0101(16) C154 0.0278(17) 0.057(2) 0.0260(16) 0.0027(15) 0.0092(13) 0.0124(15) C155 0.0392(18) 0.0300(17) 0.0230(15) 0.0005(12) 0.0013(13) 0.0085(14) C156 0.0250(15) 0.0290(16) 0.0215(14) 0.0043(12) 0.0008(11) -0.0016(12) Br2 0.02870(18) 0.0499(2) 0.03068(17) -0.00326(15) 0.00356(13) 0.01309(15) C157 0.0281(15) 0.0238(15) 0.0243(14) -0.0045(11) -0.0007(12) -0.0035(12) C158 0.0252(15) 0.0229(15) 0.0317(16) -0.0003(12) 0.0016(12) -0.0036(12) C159 0.0257(16) 0.047(2) 0.0388(18) -0.0083(16) 0.0038(14) -0.0122(15) C160 0.046(2) 0.082(3) 0.0269(17) -0.0049(18) 0.0056(15) -0.038(2) C161 0.050(2) 0.069(3) 0.0337(19) 0.0155(18) -0.0162(17) -0.022(2) C162 0.041(2) 0.041(2) 0.0330(18) 0.0053(15) -0.0107(15) -0.0019(16) Br3 0.0407(2) 0.0559(3) 0.1170(5) -0.0076(3) -0.0072(3) 0.0247(2) C163 0.0173(14) 0.0332(18) 0.0412(18) 0.0048(14) -0.0009(12) -0.0018(12) C164 0.0230(15) 0.0373(18) 0.0257(15) 0.0027(13) 0.0009(12) -0.0086(13) C165 0.0220(15) 0.0274(17) 0.048(2) 0.0061(14) -0.0054(13) -0.0085(13) C166 0.0235(16) 0.0312(18) 0.062(2) -0.0117(16) 0.0115(15) -0.0127(14) C167 0.046(2) 0.061(3) 0.0330(18) -0.0152(17) 0.0179(16) -0.035(2) C168 0.0380(19) 0.051(2) 0.0327(18) 0.0179(16) -0.0092(14) -0.0208(17) Br4 0.0299(5) 0.0332(5) 0.0227(5) -0.0008(3) 0.0108(4) 0.0092(4) C169 0.020(3) 0.017(3) 0.015(2) 0.001(2) 0.002(2) 0.005(2) C170 0.018(4) 0.017(5) 0.026(5) 0.000(4) -0.002(4) 0.002(4) C171 0.021(3) 0.020(3) 0.033(3) 0.009(2) 0.010(2) 0.005(2) C172 0.063(7) 0.017(4) 0.029(4) 0.002(3) 0.021(5) 0.010(6) C173 0.051(4) 0.018(3) 0.021(3) -0.001(2) -0.004(3) -0.010(3) C174 0.018(4) 0.018(5) 0.022(4) 0.001(3) -0.006(3) -0.007(3) O1 0.160(10) 0.085(7) 0.111(8) -0.039(6) -0.064(7) 0.089(7) C176 0.017(2) 0.011(2) 0.018(2) 0.0030(19) -0.0067(19) -0.0036(19) C177 0.043(4) 0.031(3) 0.027(3) 0.001(3) -0.007(3) 0.001(3) C175 0.027(4) 0.056(6) 0.068(6) -0.008(5) 0.013(4) -0.016(4) O2 0.451(19) 0.195(9) 0.223(10) -0.055(8) -0.074(11) 0.134(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C6 1.425(4) . ? C1 C2 1.428(4) . ? C1 C9 1.438(4) . ? C2 C3 1.412(4) . ? C2 C12 1.467(4) . ? C3 C4 1.435(4) . ? C3 C15 1.438(4) . ? C4 C5 1.406(4) . ? C4 C17 1.446(4) . ? C5 C6 1.422(4) . ? C5 C20 1.477(4) . ? C6 C7 1.442(4) . ? C7 C22 1.393(4) . ? C7 C8 1.448(5) . ? C8 C25 1.379(5) . ? C8 C9 1.471(4) . ? C9 C10 1.370(5) . ? C10 C11 1.437(4) . ? C10 C27 1.457(4) . ? C11 C12 1.418(4) . ? C11 C29 1.444(4) . ? C12 C13 1.416(4) . ? C13 C31 1.428(4) . ? C13 C14 1.442(4) . ? C14 C15 1.390(4) . ? C14 C33 1.444(4) . ? C15 C16 1.445(4) . ? C16 C35 1.388(4) . ? C16 C17 1.444(4) . ? C17 C18 1.378(4) . ? C18 C19 1.439(4) . ? C18 C37 1.445(4) . ? C19 C20 1.418(4) . ? C19 C39 1.434(4) . ? C20 C21 1.407(4) . ? C21 C41 1.438(5) . ? C21 C22 1.440(4) . ? C22 C23 1.446(4) . ? C23 C24 1.389(5) . ? C23 C42 1.461(5) . ? C24 C25 1.442(5) . ? C24 C45 1.452(4) . ? C25 C26 1.456(5) . ? C26 C27 1.383(5) . ? C26 C46 1.447(5) . ? C27 C28 1.433(5) . ? C28 C48 1.379(4) . ? C28 C29 1.455(4) . ? C29 C30 1.407(4) . ? C30 C31 1.412(4) . ? C30 C50 1.475(4) . ? C31 C32 1.470(4) . ? C32 C52 1.376(4) . ? C32 C33 1.447(4) . ? C33 C34 1.391(4) . ? C34 C35 1.435(5) . ? C34 C54 1.455(4) . ? C35 C36 1.457(5) . ? C36 C37 1.386(5) . ? C36 C55 1.440(5) . ? C37 C38 1.453(5) . ? C38 C57 1.380(5) . ? C38 C39 1.444(5) . ? C39 C40 1.420(4) . ? C40 C41 1.415(5) . ? C40 C59 1.466(5) . ? C41 C42 1.440(5) . ? C42 C43 1.372(5) . ? C43 C60 1.438(4) . ? C43 C44 1.461(4) . ? C44 C45 1.384(5) . ? C44 C62 1.446(4) . ? C45 C46 1.451(4) . ? C46 C47 1.386(4) . ? C47 C48 1.446(4) . ? C47 C63 1.457(4) . ? C48 C49 1.451(4) . ? C49 C50 1.411(4) . ? C49 C64 1.425(4) . ? C50 C51 1.425(4) . ? C51 C66 1.434(4) . ? C51 C52 1.454(4) . ? C52 C53 1.432(5) . ? C53 C54 1.391(5) . ? C53 C67 1.460(5) . ? C54 C55 1.446(5) . ? C55 C56 1.389(5) . ? C56 C57 1.439(5) . ? C56 C68 1.448(5) . ? C57 C58 1.452(5) . ? C58 C59 1.421(5) . ? C58 C69 1.429(5) . ? C59 C60 1.413(4) . ? C60 C61 1.440(4) . ? C61 C70 1.414(4) . ? C61 C62 1.444(4) . ? C62 C63 1.376(4) . ? C63 C64 1.451(4) . ? C64 C65 1.417(4) . ? C65 C66 1.412(4) . ? C65 C70 1.473(4) . ? C66 C67 1.444(4) . ? C67 C68 1.372(5) . ? C68 C69 1.451(4) . ? C69 C70 1.412(4) . ? N1 C78 1.364(3) . ? N1 C71 1.366(3) . ? N1 H1 0.8800 . ? C71 N8 1.326(3) . ? C71 C72 1.459(3) . ? C72 C73 1.407(3) . ? C72 C77 1.417(3) . ? C73 C74 1.398(4) . ? C73 C103 1.487(3) . ? C74 C75 1.387(4) . ? C74 H2 0.9500 . ? C75 C76 1.398(4) . ? C75 H3 0.9500 . ? C76 C77 1.408(3) . ? C76 C109 1.481(3) . ? C77 C78 1.458(3) . ? C78 N2 1.331(3) . ? N2 C79 1.335(3) . ? N3 C86 1.358(3) . ? N3 C79 1.366(3) . ? C79 C80 1.472(3) . ? C80 C81 1.407(4) . ? C80 C85 1.415(4) . ? C81 C82 1.404(4) . ? C81 C115 1.486(4) . ? C82 C83 1.391(4) . ? C82 H4 0.9500 . ? C83 C84 1.397(4) . ? C83 H5 0.9500 . ? C84 C85 1.405(3) . ? C84 C121 1.481(4) . ? C85 C86 1.463(3) . ? C86 N4 1.332(3) . ? N4 C87 1.320(3) . ? N5 C87 1.365(3) . ? N5 C94 1.367(3) . ? N5 H6 0.8800 . ? C87 C88 1.454(3) . ? C88 C89 1.405(4) . ? C88 C93 1.421(3) . ? C89 C90 1.397(4) . ? C89 C127 1.491(4) . ? C90 C91 1.393(4) . ? C90 H7 0.9500 . ? C91 C92 1.398(4) . ? C91 H8 0.9500 . ? C92 C93 1.411(4) . ? C92 C133 1.488(4) . ? C93 C94 1.463(3) . ? C94 N6 1.323(3) . ? N6 C95 1.335(3) . ? N7 C95 1.361(3) . ? N7 C102 1.366(3) . ? C95 C96 1.468(3) . ? C96 C97 1.399(4) . ? C96 C101 1.415(4) . ? C97 C98 1.396(4) . ? C97 C139 1.486(4) . ? C98 C99 1.383(4) . ? C98 H9 0.9500 . ? C99 C100 1.401(4) . ? C99 H10 0.9500 . ? C100 C101 1.407(4) . ? C100 C145 1.489(4) . ? C101 C102 1.469(3) . ? C102 N8 1.332(3) . ? C103 C104 1.398(4) . ? C103 C108 1.401(4) . ? C104 C105 1.388(4) . ? C104 H11 0.9500 . ? C105 C106 1.389(4) . ? C105 H12 0.9500 . ? C106 C107 1.389(4) . ? C106 H13 0.9500 . ? C107 C108 1.387(4) . ? C107 H14 0.9500 . ? C108 H15 0.9500 . ? C109 C114 1.394(4) . ? C109 C110 1.394(4) . ? C110 C111 1.387(4) . ? C110 H16 0.9500 . ? C111 C112 1.389(4) . ? C111 H17 0.9500 . ? C112 C113 1.382(5) . ? C112 H18 0.9500 . ? C113 C114 1.388(4) . ? C113 H19 0.9500 . ? C114 H20 0.9500 . ? C115 C116 1.391(4) . ? C115 C120 1.404(4) . ? C116 C117 1.386(4) . ? C116 H21 0.9500 . ? C117 C118 1.391(4) . ? C117 H22 0.9500 . ? C118 C119 1.386(4) . ? C118 H23 0.9500 . ? C119 C120 1.388(4) . ? C119 H24 0.9500 . ? C120 H25 0.9500 . ? C121 C122 1.397(4) . ? C121 C126 1.401(4) . ? C122 C123 1.389(4) . ? C122 H26 0.9500 . ? C123 C124 1.382(4) . ? C123 H27 0.9500 . ? C124 C125 1.391(4) . ? C124 H28 0.9500 . ? C125 C126 1.385(4) . ? C125 H29 0.9500 . ? C126 H30 0.9500 . ? C127 C128 1.389(4) . ? C127 C132 1.402(4) . ? C128 C129 1.390(4) . ? C128 H31 0.9500 . ? C129 C130 1.389(4) . ? C129 H32 0.9500 . ? C130 C131 1.380(5) . ? C130 H33 0.9500 . ? C131 C132 1.389(4) . ? C131 H34 0.9500 . ? C132 H35 0.9500 . ? C133 C134 1.398(4) . ? C133 C138 1.399(4) . ? C134 C135 1.386(4) . ? C134 H36 0.9500 . ? C135 C136 1.382(5) . ? C135 H37 0.9500 . ? C136 C137 1.385(4) . ? C136 H38 0.9500 . ? C137 C138 1.389(4) . ? C137 H39 0.9500 . ? C138 H40 0.9500 . ? C139 C140 1.394(4) . ? C139 C144 1.395(4) . ? C140 C141 1.388(4) . ? C140 H41 0.9500 . ? C141 C142 1.388(4) . ? C141 H42 0.9500 . ? C142 C143 1.378(4) . ? C142 H43 0.9500 . ? C143 C144 1.394(4) . ? C143 H44 0.9500 . ? C144 H45 0.9500 . ? C145 C150 1.392(4) . ? C145 C146 1.404(4) . ? C146 C147 1.381(4) . ? C146 H46 0.9500 . ? C147 C148 1.389(4) . ? C147 H47 0.9500 . ? C148 C149 1.386(4) . ? C148 H48 0.9500 . ? C149 C150 1.392(4) . ? C149 H49 0.9500 . ? C150 H50 0.9500 . ? Br1 C151 1.899(3) . ? C151 C156 1.378(4) . ? C151 C152 1.383(4) . ? C152 C153 1.386(5) . ? C152 H51 0.9500 . ? C153 C154 1.383(6) . ? C153 H52 0.9500 . ? C154 C155 1.376(5) . ? C154 H53 0.9500 . ? C155 C156 1.384(4) . ? C155 H54 0.9500 . ? C156 H55 0.9500 . ? Br2 C157 1.910(3) . ? C157 C162 1.378(5) . ? C157 C158 1.382(4) . ? C158 C159 1.382(5) . ? C158 H56 0.9500 . ? C159 C160 1.385(6) . ? C159 H57 0.9500 . ? C160 C161 1.383(6) . ? C160 H58 0.9500 . ? C161 C162 1.380(6) . ? C161 H59 0.9500 . ? C162 H60 0.9500 . ? Br3 C163 1.905(3) . ? C163 C164 1.370(5) . ? C163 C168 1.383(5) . ? C164 C165 1.377(5) . ? C164 H61 0.9500 . ? C165 C166 1.365(5) . ? C165 H62 0.9500 . ? C166 C167 1.375(6) . ? C166 H63 0.9500 . ? C167 C168 1.395(6) . ? C167 H64 0.9500 . ? C168 H65 0.9500 . ? Br4 C169 1.892(5) . ? C169 C170 1.364(14) . ? C169 C174 1.378(12) . ? C170 C171 1.376(11) . ? C170 H66 0.9500 . ? C171 C172 1.384(13) . ? C171 H67 0.9500 . ? C172 C173 1.368(11) . ? C172 H68 0.9500 . ? C173 C174 1.388(12) . ? C173 H69 0.9500 . ? C174 H70 0.9500 . ? O1 C177 1.467(12) . ? O1 H71 0.8400 . ? C176 C177 1.454(7) . ? C176 H72 0.9800 . ? C176 H73 0.9800 . ? C176 H74 0.9800 . ? C177 C175 1.449(12) . ? C177 H75 1.0000 . ? C175 H76 0.9800 . ? C175 H77 0.9800 . ? C175 H78 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C6 C1 C2 120.6(3) . . ? C6 C1 C9 108.6(3) . . ? C2 C1 C9 121.3(3) . . ? C3 C2 C1 116.5(3) . . ? C3 C2 C12 118.9(3) . . ? C1 C2 C12 118.0(3) . . ? C2 C3 C4 121.1(3) . . ? C2 C3 C15 121.2(3) . . ? C4 C3 C15 108.3(3) . . ? C5 C4 C3 121.4(3) . . ? C5 C4 C17 122.2(3) . . ? C3 C4 C17 107.5(3) . . ? C4 C5 C6 116.3(3) . . ? C4 C5 C20 118.4(3) . . ? C6 C5 C20 118.7(3) . . ? C5 C6 C1 121.6(3) . . ? C5 C6 C7 121.2(3) . . ? C1 C6 C7 108.0(3) . . ? C22 C7 C6 119.5(3) . . ? C22 C7 C8 119.8(3) . . ? C6 C7 C8 109.1(3) . . ? C25 C8 C7 120.7(3) . . ? C25 C8 C9 120.5(3) . . ? C7 C8 C9 106.0(3) . . ? C10 C9 C1 120.6(3) . . ? C10 C9 C8 119.6(3) . . ? C1 C9 C8 108.3(3) . . ? C9 C10 C11 119.4(3) . . ? C9 C10 C27 120.1(3) . . ? C11 C10 C27 109.0(3) . . ? C12 C11 C10 122.3(3) . . ? C12 C11 C29 120.7(3) . . ? C10 C11 C29 108.0(3) . . ? C13 C12 C11 115.9(3) . . ? C13 C12 C2 118.8(3) . . ? C11 C12 C2 118.1(3) . . ? C12 C13 C31 122.0(3) . . ? C12 C13 C14 120.9(3) . . ? C31 C13 C14 108.0(3) . . ? C15 C14 C13 120.0(3) . . ? C15 C14 C33 119.3(3) . . ? C13 C14 C33 109.3(2) . . ? C14 C15 C3 120.0(3) . . ? C14 C15 C16 120.3(3) . . ? C3 C15 C16 108.5(3) . . ? C35 C16 C17 120.3(3) . . ? C35 C16 C15 120.2(3) . . ? C17 C16 C15 107.0(3) . . ? C18 C17 C16 119.9(3) . . ? C18 C17 C4 119.3(3) . . ? C16 C17 C4 108.7(3) . . ? C17 C18 C19 120.0(3) . . ? C17 C18 C37 120.2(3) . . ? C19 C18 C37 108.7(3) . . ? C20 C19 C39 120.7(3) . . ? C20 C19 C18 122.0(3) . . ? C39 C19 C18 108.2(3) . . ? C21 C20 C19 116.8(3) . . ? C21 C20 C5 118.5(3) . . ? C19 C20 C5 117.8(3) . . ? C20 C21 C41 121.3(3) . . ? C20 C21 C22 121.4(3) . . ? C41 C21 C22 108.2(3) . . ? C7 C22 C21 120.3(3) . . ? C7 C22 C23 119.3(3) . . ? C21 C22 C23 108.8(3) . . ? C24 C23 C22 120.6(3) . . ? C24 C23 C42 119.8(3) . . ? C22 C23 C42 106.5(3) . . ? C23 C24 C25 119.9(3) . . ? C23 C24 C45 119.7(3) . . ? C25 C24 C45 108.0(3) . . ? C8 C25 C24 119.8(3) . . ? C8 C25 C26 119.4(3) . . ? C24 C25 C26 108.3(3) . . ? C27 C26 C46 119.8(3) . . ? C27 C26 C25 120.1(3) . . ? C46 C26 C25 107.7(3) . . ? C26 C27 C28 120.4(3) . . ? C26 C27 C10 120.3(3) . . ? C28 C27 C10 106.6(3) . . ? C48 C28 C27 120.2(3) . . ? C48 C28 C29 119.3(3) . . ? C27 C28 C29 109.3(3) . . ? C30 C29 C11 121.6(3) . . ? C30 C29 C28 121.7(3) . . ? C11 C29 C28 107.2(3) . . ? C29 C30 C31 116.4(3) . . ? C29 C30 C50 118.7(3) . . ? C31 C30 C50 118.5(3) . . ? C30 C31 C13 121.0(3) . . ? C30 C31 C32 121.7(3) . . ? C13 C31 C32 107.9(3) . . ? C52 C32 C33 120.5(3) . . ? C52 C32 C31 119.6(3) . . ? C33 C32 C31 107.9(3) . . ? C34 C33 C14 120.2(3) . . ? C34 C33 C32 120.2(3) . . ? C14 C33 C32 107.0(2) . . ? C33 C34 C35 120.4(3) . . ? C33 C34 C54 119.2(3) . . ? C35 C34 C54 108.1(3) . . ? C16 C35 C34 119.7(3) . . ? C16 C35 C36 119.9(3) . . ? C34 C35 C36 107.9(3) . . ? C37 C36 C55 120.2(3) . . ? C37 C36 C35 119.1(3) . . ? C55 C36 C35 108.0(3) . . ? C36 C37 C18 120.6(3) . . ? C36 C37 C38 119.8(3) . . ? C18 C37 C38 106.7(3) . . ? C57 C38 C39 119.8(3) . . ? C57 C38 C37 119.8(3) . . ? C39 C38 C37 108.6(3) . . ? C40 C39 C19 121.5(3) . . ? C40 C39 C38 121.4(3) . . ? C19 C39 C38 107.8(3) . . ? C41 C40 C39 116.1(3) . . ? C41 C40 C59 118.4(3) . . ? C39 C40 C59 118.8(3) . . ? C40 C41 C21 121.1(3) . . ? C40 C41 C42 121.7(3) . . ? C21 C41 C42 107.9(3) . . ? C43 C42 C41 119.6(3) . . ? C43 C42 C23 120.1(3) . . ? C41 C42 C23 108.6(3) . . ? C42 C43 C60 120.2(3) . . ? C42 C43 C44 120.2(3) . . ? C60 C43 C44 108.1(3) . . ? C45 C44 C62 120.7(3) . . ? C45 C44 C43 119.6(3) . . ? C62 C44 C43 106.9(3) . . ? C44 C45 C46 119.2(3) . . ? C44 C45 C24 120.4(3) . . ? C46 C45 C24 107.9(3) . . ? C47 C46 C26 119.6(3) . . ? C47 C46 C45 120.2(3) . . ? C26 C46 C45 108.1(3) . . ? C46 C47 C48 120.1(3) . . ? C46 C47 C63 120.1(3) . . ? C48 C47 C63 106.8(3) . . ? C28 C48 C47 120.0(3) . . ? C28 C48 C49 120.2(3) . . ? C47 C48 C49 108.4(3) . . ? C50 C49 C64 120.8(3) . . ? C50 C49 C48 121.4(3) . . ? C64 C49 C48 108.5(3) . . ? C49 C50 C51 116.4(3) . . ? C49 C50 C30 118.4(3) . . ? C51 C50 C30 118.4(3) . . ? C50 C51 C66 121.1(3) . . ? C50 C51 C52 121.7(3) . . ? C66 C51 C52 107.6(3) . . ? C32 C52 C53 119.7(3) . . ? C32 C52 C51 119.8(3) . . ? C53 C52 C51 108.9(3) . . ? C54 C53 C52 120.8(3) . . ? C54 C53 C67 119.5(3) . . ? C52 C53 C67 107.1(3) . . ? C53 C54 C55 120.3(3) . . ? C53 C54 C34 119.6(3) . . ? C55 C54 C34 107.9(3) . . ? C56 C55 C36 119.7(3) . . ? C56 C55 C54 119.9(3) . . ? C36 C55 C54 108.0(3) . . ? C55 C56 C57 120.3(3) . . ? C55 C56 C68 119.7(3) . . ? C57 C56 C68 107.2(3) . . ? C38 C57 C56 120.1(3) . . ? C38 C57 C58 120.1(3) . . ? C56 C57 C58 108.3(3) . . ? C59 C58 C69 121.2(3) . . ? C59 C58 C57 121.2(3) . . ? C69 C58 C57 108.3(3) . . ? C60 C59 C58 116.5(3) . . ? C60 C59 C40 118.2(3) . . ? C58 C59 C40 118.4(3) . . ? C59 C60 C43 121.6(3) . . ? C59 C60 C61 121.0(3) . . ? C43 C60 C61 108.6(3) . . ? C70 C61 C60 121.0(3) . . ? C70 C61 C62 122.2(3) . . ? C60 C61 C62 107.6(3) . . ? C63 C62 C61 119.5(3) . . ? C63 C62 C44 120.2(3) . . ? C61 C62 C44 108.9(3) . . ? C62 C63 C64 120.2(3) . . ? C62 C63 C47 119.6(3) . . ? C64 C63 C47 108.5(3) . . ? C65 C64 C49 122.1(3) . . ? C65 C64 C63 121.1(3) . . ? C49 C64 C63 107.8(3) . . ? C66 C65 C64 116.0(3) . . ? C66 C65 C70 118.5(3) . . ? C64 C65 C70 118.6(3) . . ? C65 C66 C51 121.2(3) . . ? C65 C66 C67 121.3(3) . . ? C51 C66 C67 108.4(3) . . ? C68 C67 C66 120.4(3) . . ? C68 C67 C53 119.7(3) . . ? C66 C67 C53 108.0(3) . . ? C67 C68 C56 120.9(3) . . ? C67 C68 C69 119.5(3) . . ? C56 C68 C69 108.6(3) . . ? C70 C69 C58 121.2(3) . . ? C70 C69 C68 121.7(3) . . ? C58 C69 C68 107.6(3) . . ? C69 C70 C61 116.8(3) . . ? C69 C70 C65 118.4(3) . . ? C61 C70 C65 118.1(3) . . ? C78 N1 C71 111.5(2) . . ? C78 N1 H1 124.3 . . ? C71 N1 H1 124.3 . . ? N8 C71 N1 126.0(2) . . ? N8 C71 C72 126.1(2) . . ? N1 C71 C72 107.3(2) . . ? C73 C72 C77 121.8(2) . . ? C73 C72 C71 131.6(2) . . ? C77 C72 C71 106.6(2) . . ? C74 C73 C72 115.7(2) . . ? C74 C73 C103 119.2(2) . . ? C72 C73 C103 124.9(2) . . ? C75 C74 C73 122.5(2) . . ? C75 C74 H2 118.8 . . ? C73 C74 H2 118.8 . . ? C74 C75 C76 122.5(2) . . ? C74 C75 H3 118.8 . . ? C76 C75 H3 118.8 . . ? C75 C76 C77 116.0(2) . . ? C75 C76 C109 118.4(2) . . ? C77 C76 C109 125.6(2) . . ? C76 C77 C72 121.2(2) . . ? C76 C77 C78 131.9(2) . . ? C72 C77 C78 106.8(2) . . ? N2 C78 N1 125.7(2) . . ? N2 C78 C77 126.6(2) . . ? N1 C78 C77 107.4(2) . . ? C78 N2 C79 121.3(2) . . ? C86 N3 C79 108.4(2) . . ? N2 C79 N3 124.5(2) . . ? N2 C79 C80 125.5(2) . . ? N3 C79 C80 109.8(2) . . ? C81 C80 C85 120.8(2) . . ? C81 C80 C79 133.9(2) . . ? C85 C80 C79 105.3(2) . . ? C82 C81 C80 115.6(2) . . ? C82 C81 C115 117.5(2) . . ? C80 C81 C115 126.9(2) . . ? C83 C82 C81 123.2(2) . . ? C83 C82 H4 118.4 . . ? C81 C82 H4 118.4 . . ? C82 C83 C84 122.1(2) . . ? C82 C83 H5 119.0 . . ? C84 C83 H5 119.0 . . ? C83 C84 C85 115.4(2) . . ? C83 C84 C121 119.6(2) . . ? C85 C84 C121 124.9(2) . . ? C84 C85 C80 123.0(2) . . ? C84 C85 C86 130.9(2) . . ? C80 C85 C86 106.1(2) . . ? N4 C86 N3 126.1(2) . . ? N4 C86 C85 123.7(2) . . ? N3 C86 C85 110.0(2) . . ? C87 N4 C86 122.9(2) . . ? C87 N5 C94 111.2(2) . . ? C87 N5 H6 124.4 . . ? C94 N5 H6 124.4 . . ? N4 C87 N5 126.3(2) . . ? N4 C87 C88 125.5(2) . . ? N5 C87 C88 107.8(2) . . ? C89 C88 C93 122.5(2) . . ? C89 C88 C87 130.8(2) . . ? C93 C88 C87 106.6(2) . . ? C90 C89 C88 115.6(2) . . ? C90 C89 C127 118.9(2) . . ? C88 C89 C127 125.1(2) . . ? C91 C90 C89 122.0(2) . . ? C91 C90 H7 119.0 . . ? C89 C90 H7 119.0 . . ? C90 C91 C92 123.2(2) . . ? C90 C91 H8 118.4 . . ? C92 C91 H8 118.4 . . ? C91 C92 C93 115.6(2) . . ? C91 C92 C133 118.3(2) . . ? C93 C92 C133 125.9(2) . . ? C92 C93 C88 120.8(2) . . ? C92 C93 C94 132.7(2) . . ? C88 C93 C94 106.6(2) . . ? N6 C94 N5 125.4(2) . . ? N6 C94 C93 126.8(2) . . ? N5 C94 C93 107.4(2) . . ? C94 N6 C95 121.9(2) . . ? C95 N7 C102 108.5(2) . . ? N6 C95 N7 125.8(2) . . ? N6 C95 C96 124.3(2) . . ? N7 C95 C96 109.8(2) . . ? C97 C96 C101 122.0(2) . . ? C97 C96 C95 132.0(2) . . ? C101 C96 C95 106.0(2) . . ? C98 C97 C96 116.1(2) . . ? C98 C97 C139 118.1(2) . . ? C96 C97 C139 125.9(2) . . ? C99 C98 C97 122.1(2) . . ? C99 C98 H9 119.0 . . ? C97 C98 H9 119.0 . . ? C98 C99 C100 122.9(2) . . ? C98 C99 H10 118.6 . . ? C100 C99 H10 118.6 . . ? C99 C100 C101 115.6(2) . . ? C99 C100 C145 117.0(2) . . ? C101 C100 C145 127.2(2) . . ? C100 C101 C96 121.2(2) . . ? C100 C101 C102 133.1(2) . . ? C96 C101 C102 105.5(2) . . ? N8 C102 N7 124.6(2) . . ? N8 C102 C101 125.2(2) . . ? N7 C102 C101 109.9(2) . . ? C71 N8 C102 122.2(2) . . ? C104 C103 C108 118.2(2) . . ? C104 C103 C73 120.9(2) . . ? C108 C103 C73 120.6(2) . . ? C105 C104 C103 120.7(2) . . ? C105 C104 H11 119.6 . . ? C103 C104 H11 119.6 . . ? C104 C105 C106 120.5(2) . . ? C104 C105 H12 119.8 . . ? C106 C105 H12 119.8 . . ? C107 C106 C105 119.4(2) . . ? C107 C106 H13 120.3 . . ? C105 C106 H13 120.3 . . ? C108 C107 C106 120.3(2) . . ? C108 C107 H14 119.9 . . ? C106 C107 H14 119.9 . . ? C107 C108 C103 120.9(2) . . ? C107 C108 H15 119.5 . . ? C103 C108 H15 119.5 . . ? C114 C109 C110 118.9(2) . . ? C114 C109 C76 119.7(2) . . ? C110 C109 C76 121.2(2) . . ? C111 C110 C109 120.2(3) . . ? C111 C110 H16 119.9 . . ? C109 C110 H16 119.9 . . ? C110 C111 C112 120.4(3) . . ? C110 C111 H17 119.8 . . ? C112 C111 H17 119.8 . . ? C113 C112 C111 119.8(3) . . ? C113 C112 H18 120.1 . . ? C111 C112 H18 120.1 . . ? C112 C113 C114 119.9(3) . . ? C112 C113 H19 120.0 . . ? C114 C113 H19 120.0 . . ? C113 C114 C109 120.8(3) . . ? C113 C114 H20 119.6 . . ? C109 C114 H20 119.6 . . ? C116 C115 C120 118.1(2) . . ? C116 C115 C81 122.7(2) . . ? C120 C115 C81 118.9(2) . . ? C117 C116 C115 120.8(2) . . ? C117 C116 H21 119.6 . . ? C115 C116 H21 119.6 . . ? C116 C117 C118 120.5(3) . . ? C116 C117 H22 119.8 . . ? C118 C117 H22 119.8 . . ? C119 C118 C117 119.5(3) . . ? C119 C118 H23 120.2 . . ? C117 C118 H23 120.2 . . ? C118 C119 C120 120.0(2) . . ? C118 C119 H24 120.0 . . ? C120 C119 H24 120.0 . . ? C119 C120 C115 121.1(3) . . ? C119 C120 H25 119.5 . . ? C115 C120 H25 119.5 . . ? C122 C121 C126 118.4(2) . . ? C122 C121 C84 120.2(2) . . ? C126 C121 C84 121.3(2) . . ? C123 C122 C121 120.8(3) . . ? C123 C122 H26 119.6 . . ? C121 C122 H26 119.6 . . ? C124 C123 C122 120.3(3) . . ? C124 C123 H27 119.8 . . ? C122 C123 H27 119.8 . . ? C123 C124 C125 119.5(3) . . ? C123 C124 H28 120.3 . . ? C125 C124 H28 120.3 . . ? C126 C125 C124 120.5(3) . . ? C126 C125 H29 119.7 . . ? C124 C125 H29 119.7 . . ? C125 C126 C121 120.5(2) . . ? C125 C126 H30 119.8 . . ? C121 C126 H30 119.8 . . ? C128 C127 C132 118.3(2) . . ? C128 C127 C89 120.2(2) . . ? C132 C127 C89 121.0(2) . . ? C127 C128 C129 121.1(3) . . ? C127 C128 H31 119.4 . . ? C129 C128 H31 119.4 . . ? C130 C129 C128 119.9(3) . . ? C130 C129 H32 120.0 . . ? C128 C129 H32 120.0 . . ? C131 C130 C129 119.6(3) . . ? C131 C130 H33 120.2 . . ? C129 C130 H33 120.2 . . ? C130 C131 C132 120.5(3) . . ? C130 C131 H34 119.7 . . ? C132 C131 H34 119.7 . . ? C131 C132 C127 120.5(3) . . ? C131 C132 H35 119.8 . . ? C127 C132 H35 119.8 . . ? C134 C133 C138 118.3(2) . . ? C134 C133 C92 119.5(2) . . ? C138 C133 C92 121.9(2) . . ? C135 C134 C133 120.9(3) . . ? C135 C134 H36 119.5 . . ? C133 C134 H36 119.5 . . ? C136 C135 C134 120.2(3) . . ? C136 C135 H37 119.9 . . ? C134 C135 H37 119.9 . . ? C135 C136 C137 119.6(3) . . ? C135 C136 H38 120.2 . . ? C137 C136 H38 120.2 . . ? C136 C137 C138 120.5(3) . . ? C136 C137 H39 119.8 . . ? C138 C137 H39 119.8 . . ? C137 C138 C133 120.4(3) . . ? C137 C138 H40 119.8 . . ? C133 C138 H40 119.8 . . ? C140 C139 C144 119.1(2) . . ? C140 C139 C97 121.6(2) . . ? C144 C139 C97 119.1(2) . . ? C141 C140 C139 120.4(3) . . ? C141 C140 H41 119.8 . . ? C139 C140 H41 119.8 . . ? C142 C141 C140 120.0(3) . . ? C142 C141 H42 120.0 . . ? C140 C141 H42 120.0 . . ? C143 C142 C141 120.2(3) . . ? C143 C142 H43 119.9 . . ? C141 C142 H43 119.9 . . ? C142 C143 C144 120.0(3) . . ? C142 C143 H44 120.0 . . ? C144 C143 H44 120.0 . . ? C143 C144 C139 120.3(3) . . ? C143 C144 H45 119.8 . . ? C139 C144 H45 119.8 . . ? C150 C145 C146 118.2(2) . . ? C150 C145 C100 124.3(2) . . ? C146 C145 C100 117.4(2) . . ? C147 C146 C145 121.4(3) . . ? C147 C146 H46 119.3 . . ? C145 C146 H46 119.3 . . ? C146 C147 C148 119.8(3) . . ? C146 C147 H47 120.1 . . ? C148 C147 H47 120.1 . . ? C149 C148 C147 119.4(3) . . ? C149 C148 H48 120.3 . . ? C147 C148 H48 120.3 . . ? C148 C149 C150 120.8(3) . . ? C148 C149 H49 119.6 . . ? C150 C149 H49 119.6 . . ? C149 C150 C145 120.2(2) . . ? C149 C150 H50 119.9 . . ? C145 C150 H50 119.9 . . ? C156 C151 C152 121.6(3) . . ? C156 C151 Br1 118.6(2) . . ? C152 C151 Br1 119.8(2) . . ? C151 C152 C153 118.7(3) . . ? C151 C152 H51 120.6 . . ? C153 C152 H51 120.6 . . ? C154 C153 C152 120.3(3) . . ? C154 C153 H52 119.8 . . ? C152 C153 H52 119.8 . . ? C155 C154 C153 120.0(3) . . ? C155 C154 H53 120.0 . . ? C153 C154 H53 120.0 . . ? C154 C155 C156 120.6(3) . . ? C154 C155 H54 119.7 . . ? C156 C155 H54 119.7 . . ? C151 C156 C155 118.7(3) . . ? C151 C156 H55 120.6 . . ? C155 C156 H55 120.6 . . ? C162 C157 C158 122.0(3) . . ? C162 C157 Br2 119.2(3) . . ? C158 C157 Br2 118.8(2) . . ? C159 C158 C157 118.8(3) . . ? C159 C158 H56 120.6 . . ? C157 C158 H56 120.6 . . ? C158 C159 C160 120.1(4) . . ? C158 C159 H57 119.9 . . ? C160 C159 H57 119.9 . . ? C161 C160 C159 120.0(3) . . ? C161 C160 H58 120.0 . . ? C159 C160 H58 120.0 . . ? C162 C161 C160 120.6(3) . . ? C162 C161 H59 119.7 . . ? C160 C161 H59 119.7 . . ? C157 C162 C161 118.6(4) . . ? C157 C162 H60 120.7 . . ? C161 C162 H60 120.7 . . ? C164 C163 C168 121.6(3) . . ? C164 C163 Br3 118.3(3) . . ? C168 C163 Br3 120.1(3) . . ? C163 C164 C165 119.2(3) . . ? C163 C164 H61 120.4 . . ? C165 C164 H61 120.4 . . ? C166 C165 C164 120.8(3) . . ? C166 C165 H62 119.6 . . ? C164 C165 H62 119.6 . . ? C165 C166 C167 119.7(3) . . ? C165 C166 H63 120.1 . . ? C167 C166 H63 120.1 . . ? C166 C167 C168 120.8(3) . . ? C166 C167 H64 119.6 . . ? C168 C167 H64 119.6 . . ? C163 C168 C167 117.8(3) . . ? C163 C168 H65 121.1 . . ? C167 C168 H65 121.1 . . ? C170 C169 C174 121.5(9) . . ? C170 C169 Br4 119.3(6) . . ? C174 C169 Br4 119.2(6) . . ? C169 C170 C171 119.9(10) . . ? C169 C170 H66 120.1 . . ? C171 C170 H66 120.1 . . ? C170 C171 C172 119.2(9) . . ? C170 C171 H67 120.4 . . ? C172 C171 H67 120.4 . . ? C173 C172 C171 120.9(9) . . ? C173 C172 H68 119.5 . . ? C171 C172 H68 119.5 . . ? C172 C173 C174 119.8(9) . . ? C172 C173 H69 120.1 . . ? C174 C173 H69 120.1 . . ? C169 C174 C173 118.7(10) . . ? C169 C174 H70 120.7 . . ? C173 C174 H70 120.7 . . ? C177 O1 H71 109.5 . . ? C175 C177 C176 93.7(8) . . ? C175 C177 O1 122.1(10) . . ? C176 C177 O1 100.0(7) . . ? C175 C177 H75 112.7 . . ? C176 C177 H75 112.7 . . ? O1 C177 H75 112.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 -12.4(4) . . . . ? C9 C1 C2 C3 -154.9(3) . . . . ? C6 C1 C2 C12 138.9(3) . . . . ? C9 C1 C2 C12 -3.7(4) . . . . ? C1 C2 C3 C4 12.5(4) . . . . ? C12 C2 C3 C4 -138.5(3) . . . . ? C1 C2 C3 C15 155.2(3) . . . . ? C12 C2 C3 C15 4.2(4) . . . . ? C2 C3 C4 C5 -0.1(4) . . . . ? C15 C3 C4 C5 -147.0(3) . . . . ? C2 C3 C4 C17 147.9(3) . . . . ? C15 C3 C4 C17 1.0(3) . . . . ? C3 C4 C5 C6 -12.3(4) . . . . ? C17 C4 C5 C6 -155.6(3) . . . . ? C3 C4 C5 C20 138.7(3) . . . . ? C17 C4 C5 C20 -4.6(4) . . . . ? C4 C5 C6 C1 12.4(4) . . . . ? C20 C5 C6 C1 -138.5(3) . . . . ? C4 C5 C6 C7 155.4(3) . . . . ? C20 C5 C6 C7 4.4(4) . . . . ? C2 C1 C6 C5 -0.1(4) . . . . ? C9 C1 C6 C5 146.7(3) . . . . ? C2 C1 C6 C7 -147.3(3) . . . . ? C9 C1 C6 C7 -0.5(3) . . . . ? C5 C6 C7 C22 -4.4(4) . . . . ? C1 C6 C7 C22 142.9(3) . . . . ? C5 C6 C7 C8 -147.5(3) . . . . ? C1 C6 C7 C8 -0.2(3) . . . . ? C22 C7 C8 C25 -0.6(4) . . . . ? C6 C7 C8 C25 142.4(3) . . . . ? C22 C7 C8 C9 -142.2(3) . . . . ? C6 C7 C8 C9 0.8(3) . . . . ? C6 C1 C9 C10 -142.1(3) . . . . ? C2 C1 C9 C10 4.4(4) . . . . ? C6 C1 C9 C8 1.0(3) . . . . ? C2 C1 C9 C8 147.4(3) . . . . ? C25 C8 C9 C10 0.7(4) . . . . ? C7 C8 C9 C10 142.4(3) . . . . ? C25 C8 C9 C1 -142.8(3) . . . . ? C7 C8 C9 C1 -1.1(3) . . . . ? C1 C9 C10 C11 -0.5(4) . . . . ? C8 C9 C10 C11 -139.4(3) . . . . ? C1 C9 C10 C27 138.8(3) . . . . ? C8 C9 C10 C27 -0.1(4) . . . . ? C9 C10 C11 C12 -4.2(4) . . . . ? C27 C10 C11 C12 -147.5(3) . . . . ? C9 C10 C11 C29 142.9(3) . . . . ? C27 C10 C11 C29 -0.5(3) . . . . ? C10 C11 C12 C13 154.8(3) . . . . ? C29 C11 C12 C13 11.8(4) . . . . ? C10 C11 C12 C2 4.8(4) . . . . ? C29 C11 C12 C2 -138.3(3) . . . . ? C3 C2 C12 C13 0.6(4) . . . . ? C1 C2 C12 C13 -150.0(3) . . . . ? C3 C2 C12 C11 149.7(3) . . . . ? C1 C2 C12 C11 -0.8(4) . . . . ? C11 C12 C13 C31 -12.1(4) . . . . ? C2 C12 C13 C31 137.8(3) . . . . ? C11 C12 C13 C14 -154.9(2) . . . . ? C2 C12 C13 C14 -5.1(4) . . . . ? C12 C13 C14 C15 4.9(4) . . . . ? C31 C13 C14 C15 -142.5(3) . . . . ? C12 C13 C14 C33 148.1(2) . . . . ? C31 C13 C14 C33 0.7(3) . . . . ? C13 C14 C15 C3 -0.1(4) . . . . ? C33 C14 C15 C3 -139.7(3) . . . . ? C13 C14 C15 C16 139.4(3) . . . . ? C33 C14 C15 C16 -0.1(4) . . . . ? C2 C3 C15 C14 -4.5(4) . . . . ? C4 C3 C15 C14 142.4(3) . . . . ? C2 C3 C15 C16 -148.2(3) . . . . ? C4 C3 C15 C16 -1.3(3) . . . . ? C14 C15 C16 C35 -0.5(4) . . . . ? C3 C15 C16 C35 143.2(3) . . . . ? C14 C15 C16 C17 -142.4(3) . . . . ? C3 C15 C16 C17 1.2(3) . . . . ? C35 C16 C17 C18 -0.4(4) . . . . ? C15 C16 C17 C18 141.6(3) . . . . ? C35 C16 C17 C4 -142.5(3) . . . . ? C15 C16 C17 C4 -0.6(3) . . . . ? C5 C4 C17 C18 5.0(4) . . . . ? C3 C4 C17 C18 -142.6(3) . . . . ? C5 C4 C17 C16 147.4(3) . . . . ? C3 C4 C17 C16 -0.2(3) . . . . ? C16 C17 C18 C19 -138.9(3) . . . . ? C4 C17 C18 C19 -0.6(4) . . . . ? C16 C17 C18 C37 1.1(4) . . . . ? C4 C17 C18 C37 139.3(3) . . . . ? C17 C18 C19 C20 -4.0(4) . . . . ? C37 C18 C19 C20 -148.0(3) . . . . ? C17 C18 C19 C39 143.1(3) . . . . ? C37 C18 C19 C39 -0.9(3) . . . . ? C39 C19 C20 C21 11.8(4) . . . . ? C18 C19 C20 C21 154.9(3) . . . . ? C39 C19 C20 C5 -138.8(3) . . . . ? C18 C19 C20 C5 4.3(4) . . . . ? C4 C5 C20 C21 -150.1(3) . . . . ? C6 C5 C20 C21 0.2(4) . . . . ? C4 C5 C20 C19 -0.1(4) . . . . ? C6 C5 C20 C19 150.3(3) . . . . ? C19 C20 C21 C41 -12.0(4) . . . . ? C5 C20 C21 C41 138.3(3) . . . . ? C19 C20 C21 C22 -155.3(3) . . . . ? C5 C20 C21 C22 -4.9(4) . . . . ? C6 C7 C22 C21 -0.3(4) . . . . ? C8 C7 C22 C21 138.9(3) . . . . ? C6 C7 C22 C23 -139.6(3) . . . . ? C8 C7 C22 C23 -0.4(4) . . . . ? C20 C21 C22 C7 5.1(4) . . . . ? C41 C21 C22 C7 -142.4(3) . . . . ? C20 C21 C22 C23 148.1(3) . . . . ? C41 C21 C22 C23 0.7(3) . . . . ? C7 C22 C23 C24 1.3(4) . . . . ? C21 C22 C23 C24 -142.2(3) . . . . ? C7 C22 C23 C42 142.3(3) . . . . ? C21 C22 C23 C42 -1.2(3) . . . . ? C22 C23 C24 C25 -1.2(4) . . . . ? C42 C23 C24 C25 -137.1(3) . . . . ? C22 C23 C24 C45 136.4(3) . . . . ? C42 C23 C24 C45 0.5(4) . . . . ? C7 C8 C25 C24 0.7(4) . . . . ? C9 C8 C25 C24 136.9(3) . . . . ? C7 C8 C25 C26 -136.7(3) . . . . ? C9 C8 C25 C26 -0.6(4) . . . . ? C23 C24 C25 C8 0.1(4) . . . . ? C45 C24 C25 C8 -141.9(3) . . . . ? C23 C24 C25 C26 141.8(3) . . . . ? C45 C24 C25 C26 -0.2(3) . . . . ? C8 C25 C26 C27 -0.1(4) . . . . ? C24 C25 C26 C27 -141.9(3) . . . . ? C8 C25 C26 C46 142.0(3) . . . . ? C24 C25 C26 C46 0.2(3) . . . . ? C46 C26 C27 C28 -0.5(4) . . . . ? C25 C26 C27 C28 137.1(3) . . . . ? C46 C26 C27 C10 -137.0(3) . . . . ? C25 C26 C27 C10 0.6(4) . . . . ? C9 C10 C27 C26 -0.5(4) . . . . ? C11 C10 C27 C26 142.5(3) . . . . ? C9 C10 C27 C28 -142.2(3) . . . . ? C11 C10 C27 C28 0.9(3) . . . . ? C26 C27 C28 C48 0.8(4) . . . . ? C10 C27 C28 C48 142.4(3) . . . . ? C26 C27 C28 C29 -142.6(3) . . . . ? C10 C27 C28 C29 -1.0(3) . . . . ? C12 C11 C29 C30 0.7(4) . . . . ? C10 C11 C29 C30 -147.0(3) . . . . ? C12 C11 C29 C28 147.5(3) . . . . ? C10 C11 C29 C28 -0.2(3) . . . . ? C48 C28 C29 C30 3.7(4) . . . . ? C27 C28 C29 C30 147.5(3) . . . . ? C48 C28 C29 C11 -143.0(3) . . . . ? C27 C28 C29 C11 0.7(3) . . . . ? C11 C29 C30 C31 -13.1(4) . . . . ? C28 C29 C30 C31 -155.2(3) . . . . ? C11 C29 C30 C50 138.3(3) . . . . ? C28 C29 C30 C50 -3.8(4) . . . . ? C29 C30 C31 C13 12.9(4) . . . . ? C50 C30 C31 C13 -138.5(3) . . . . ? C29 C30 C31 C32 155.1(3) . . . . ? C50 C30 C31 C32 3.7(4) . . . . ? C12 C13 C31 C30 -0.3(4) . . . . ? C14 C13 C31 C30 146.7(3) . . . . ? C12 C13 C31 C32 -147.1(3) . . . . ? C14 C13 C31 C32 -0.1(3) . . . . ? C30 C31 C32 C52 -4.1(4) . . . . ? C13 C31 C32 C52 142.4(3) . . . . ? C30 C31 C32 C33 -147.0(3) . . . . ? C13 C31 C32 C33 -0.5(3) . . . . ? C15 C14 C33 C34 0.7(4) . . . . ? C13 C14 C33 C34 -142.7(3) . . . . ? C15 C14 C33 C32 142.5(3) . . . . ? C13 C14 C33 C32 -1.0(3) . . . . ? C52 C32 C33 C34 0.1(4) . . . . ? C31 C32 C33 C34 142.7(3) . . . . ? C52 C32 C33 C14 -141.7(3) . . . . ? C31 C32 C33 C14 0.9(3) . . . . ? C14 C33 C34 C35 -0.7(4) . . . . ? C32 C33 C34 C35 -137.5(3) . . . . ? C14 C33 C34 C54 137.0(3) . . . . ? C32 C33 C34 C54 0.2(4) . . . . ? C17 C16 C35 C34 137.5(3) . . . . ? C15 C16 C35 C34 0.5(4) . . . . ? C17 C16 C35 C36 0.0(4) . . . . ? C15 C16 C35 C36 -137.0(3) . . . . ? C33 C34 C35 C16 0.1(4) . . . . ? C54 C34 C35 C16 -141.7(3) . . . . ? C33 C34 C35 C36 142.1(3) . . . . ? C54 C34 C35 C36 0.3(3) . . . . ? C16 C35 C36 C37 -0.4(4) . . . . ? C34 C35 C36 C37 -142.2(3) . . . . ? C16 C35 C36 C55 141.6(3) . . . . ? C34 C35 C36 C55 -0.2(3) . . . . ? C55 C36 C37 C18 -136.3(3) . . . . ? C35 C36 C37 C18 1.1(4) . . . . ? C55 C36 C37 C38 0.0(4) . . . . ? C35 C36 C37 C38 137.3(3) . . . . ? C17 C18 C37 C36 -1.4(4) . . . . ? C19 C18 C37 C36 142.5(3) . . . . ? C17 C18 C37 C38 -142.7(3) . . . . ? C19 C18 C37 C38 1.3(3) . . . . ? C36 C37 C38 C57 0.1(4) . . . . ? C18 C37 C38 C57 141.7(3) . . . . ? C36 C37 C38 C39 -142.7(3) . . . . ? C18 C37 C38 C39 -1.1(3) . . . . ? C20 C19 C39 C40 0.8(4) . . . . ? C18 C19 C39 C40 -146.8(3) . . . . ? C20 C19 C39 C38 147.8(3) . . . . ? C18 C19 C39 C38 0.2(3) . . . . ? C57 C38 C39 C40 4.8(4) . . . . ? C37 C38 C39 C40 147.6(3) . . . . ? C57 C38 C39 C19 -142.3(3) . . . . ? C37 C38 C39 C19 0.6(3) . . . . ? C19 C39 C40 C41 -13.0(4) . . . . ? C38 C39 C40 C41 -155.6(3) . . . . ? C19 C39 C40 C59 138.0(3) . . . . ? C38 C39 C40 C59 -4.6(4) . . . . ? C39 C40 C41 C21 12.8(4) . . . . ? C59 C40 C41 C21 -138.3(3) . . . . ? C39 C40 C41 C42 155.3(3) . . . . ? C59 C40 C41 C42 4.2(4) . . . . ? C20 C21 C41 C40 -0.3(4) . . . . ? C22 C21 C41 C40 147.1(3) . . . . ? C20 C21 C41 C42 -147.4(3) . . . . ? C22 C21 C41 C42 0.1(3) . . . . ? C40 C41 C42 C43 -4.5(4) . . . . ? C21 C41 C42 C43 142.3(3) . . . . ? C40 C41 C42 C23 -147.6(3) . . . . ? C21 C41 C42 C23 -0.8(3) . . . . ? C24 C23 C42 C43 -0.3(4) . . . . ? C22 C23 C42 C43 -141.6(3) . . . . ? C24 C23 C42 C41 142.6(3) . . . . ? C22 C23 C42 C41 1.2(3) . . . . ? C41 C42 C43 C60 0.0(4) . . . . ? C23 C42 C43 C60 138.9(3) . . . . ? C41 C42 C43 C44 -139.0(3) . . . . ? C23 C42 C43 C44 -0.2(4) . . . . ? C42 C43 C44 C45 0.4(4) . . . . ? C60 C43 C44 C45 -143.0(3) . . . . ? C42 C43 C44 C62 142.3(3) . . . . ? C60 C43 C44 C62 -1.1(3) . . . . ? C62 C44 C45 C46 0.6(4) . . . . ? C43 C44 C45 C46 137.3(3) . . . . ? C62 C44 C45 C24 -136.8(3) . . . . ? C43 C44 C45 C24 -0.2(4) . . . . ? C23 C24 C45 C44 -0.2(4) . . . . ? C25 C24 C45 C44 141.8(3) . . . . ? C23 C24 C45 C46 -141.9(3) . . . . ? C25 C24 C45 C46 0.1(3) . . . . ? C27 C26 C46 C47 -0.4(4) . . . . ? C25 C26 C46 C47 -142.7(3) . . . . ? C27 C26 C46 C45 142.1(3) . . . . ? C25 C26 C46 C45 -0.1(3) . . . . ? C44 C45 C46 C47 0.1(4) . . . . ? C24 C45 C46 C47 142.3(3) . . . . ? C44 C45 C46 C26 -142.2(3) . . . . ? C24 C45 C46 C26 0.0(3) . . . . ? C26 C46 C47 C48 1.1(4) . . . . ? C45 C46 C47 C48 -137.0(3) . . . . ? C26 C46 C47 C63 137.3(3) . . . . ? C45 C46 C47 C63 -0.8(4) . . . . ? C27 C28 C48 C47 -0.1(4) . . . . ? C29 C28 C48 C47 139.7(3) . . . . ? C27 C28 C48 C49 -139.3(3) . . . . ? C29 C28 C48 C49 0.5(4) . . . . ? C46 C47 C48 C28 -0.8(4) . . . . ? C63 C47 C48 C28 -142.1(3) . . . . ? C46 C47 C48 C49 142.6(3) . . . . ? C63 C47 C48 C49 1.4(3) . . . . ? C28 C48 C49 C50 -4.7(4) . . . . ? C47 C48 C49 C50 -148.1(3) . . . . ? C28 C48 C49 C64 142.2(3) . . . . ? C47 C48 C49 C64 -1.2(3) . . . . ? C64 C49 C50 C51 12.3(4) . . . . ? C48 C49 C50 C51 155.2(3) . . . . ? C64 C49 C50 C30 -138.4(3) . . . . ? C48 C49 C50 C30 4.6(4) . . . . ? C29 C30 C50 C49 -0.4(4) . . . . ? C31 C30 C50 C49 150.4(3) . . . . ? C29 C30 C50 C51 -150.4(3) . . . . ? C31 C30 C50 C51 0.3(4) . . . . ? C49 C50 C51 C66 -12.8(4) . . . . ? C30 C50 C51 C66 137.9(3) . . . . ? C49 C50 C51 C52 -154.7(3) . . . . ? C30 C50 C51 C52 -4.1(4) . . . . ? C33 C32 C52 C53 -0.6(4) . . . . ? C31 C32 C52 C53 -138.9(3) . . . . ? C33 C32 C52 C51 138.6(3) . . . . ? C31 C32 C52 C51 0.3(4) . . . . ? C50 C51 C52 C32 3.8(4) . . . . ? C66 C51 C52 C32 -142.6(3) . . . . ? C50 C51 C52 C53 146.9(3) . . . . ? C66 C51 C52 C53 0.5(3) . . . . ? C32 C52 C53 C54 0.8(4) . . . . ? C51 C52 C53 C54 -142.3(3) . . . . ? C32 C52 C53 C67 142.4(3) . . . . ? C51 C52 C53 C67 -0.8(3) . . . . ? C52 C53 C54 C55 137.4(3) . . . . ? C67 C53 C54 C55 0.4(4) . . . . ? C52 C53 C54 C34 -0.5(4) . . . . ? C67 C53 C54 C34 -137.5(3) . . . . ? C33 C34 C54 C53 0.0(4) . . . . ? C35 C34 C54 C53 142.4(3) . . . . ? C33 C34 C54 C55 -142.5(3) . . . . ? C35 C34 C54 C55 -0.2(3) . . . . ? C37 C36 C55 C56 -0.4(4) . . . . ? C35 C36 C55 C56 -141.9(3) . . . . ? C37 C36 C55 C54 141.6(3) . . . . ? C35 C36 C55 C54 0.1(3) . . . . ? C53 C54 C55 C56 -0.3(4) . . . . ? C34 C54 C55 C56 142.0(3) . . . . ? C53 C54 C55 C36 -142.2(3) . . . . ? C34 C54 C55 C36 0.0(3) . . . . ? C36 C55 C56 C57 0.7(4) . . . . ? C54 C55 C56 C57 -136.9(3) . . . . ? C36 C55 C56 C68 137.4(3) . . . . ? C54 C55 C56 C68 -0.2(4) . . . . ? C39 C38 C57 C56 138.9(3) . . . . ? C37 C38 C57 C56 0.2(4) . . . . ? C39 C38 C57 C58 -0.3(4) . . . . ? C37 C38 C57 C58 -139.0(3) . . . . ? C55 C56 C57 C38 -0.6(4) . . . . ? C68 C56 C57 C38 -142.0(3) . . . . ? C55 C56 C57 C58 142.8(3) . . . . ? C68 C56 C57 C58 1.4(3) . . . . ? C38 C57 C58 C59 -4.3(4) . . . . ? C56 C57 C58 C59 -147.8(3) . . . . ? C38 C57 C58 C69 142.7(3) . . . . ? C56 C57 C58 C69 -0.8(3) . . . . ? C69 C58 C59 C60 11.9(4) . . . . ? C57 C58 C59 C60 154.7(3) . . . . ? C69 C58 C59 C40 -138.4(3) . . . . ? C57 C58 C59 C40 4.3(4) . . . . ? C41 C40 C59 C60 0.5(4) . . . . ? C39 C40 C59 C60 -149.8(3) . . . . ? C41 C40 C59 C58 150.4(3) . . . . ? C39 C40 C59 C58 0.1(4) . . . . ? C58 C59 C60 C43 -155.4(3) . . . . ? C40 C59 C60 C43 -5.0(4) . . . . ? C58 C59 C60 C61 -11.7(4) . . . . ? C40 C59 C60 C61 138.7(3) . . . . ? C42 C43 C60 C59 4.8(4) . . . . ? C44 C43 C60 C59 148.3(3) . . . . ? C42 C43 C60 C61 -142.8(3) . . . . ? C44 C43 C60 C61 0.6(3) . . . . ? C59 C60 C61 C70 -0.4(4) . . . . ? C43 C60 C61 C70 147.5(3) . . . . ? C59 C60 C61 C62 -147.8(3) . . . . ? C43 C60 C61 C62 0.1(3) . . . . ? C70 C61 C62 C63 -4.2(4) . . . . ? C60 C61 C62 C63 142.7(3) . . . . ? C70 C61 C62 C44 -147.7(3) . . . . ? C60 C61 C62 C44 -0.8(3) . . . . ? C45 C44 C62 C63 -0.6(4) . . . . ? C43 C44 C62 C63 -142.0(3) . . . . ? C45 C44 C62 C61 142.5(3) . . . . ? C43 C44 C62 C61 1.1(3) . . . . ? C61 C62 C63 C64 -0.6(4) . . . . ? C44 C62 C63 C64 138.8(3) . . . . ? C61 C62 C63 C47 -139.4(3) . . . . ? C44 C62 C63 C47 -0.1(4) . . . . ? C46 C47 C63 C62 0.8(4) . . . . ? C48 C47 C63 C62 142.0(3) . . . . ? C46 C47 C63 C64 -142.4(3) . . . . ? C48 C47 C63 C64 -1.1(3) . . . . ? C50 C49 C64 C65 0.3(4) . . . . ? C48 C49 C64 C65 -146.8(3) . . . . ? C50 C49 C64 C63 147.6(3) . . . . ? C48 C49 C64 C63 0.4(3) . . . . ? C62 C63 C64 C65 5.1(4) . . . . ? C47 C63 C64 C65 148.1(3) . . . . ? C62 C63 C64 C49 -142.5(3) . . . . ? C47 C63 C64 C49 0.4(3) . . . . ? C49 C64 C65 C66 -12.5(4) . . . . ? C63 C64 C65 C66 -155.5(3) . . . . ? C49 C64 C65 C70 138.1(3) . . . . ? C63 C64 C65 C70 -4.9(4) . . . . ? C64 C65 C66 C51 12.0(4) . . . . ? C70 C65 C66 C51 -138.7(3) . . . . ? C64 C65 C66 C67 155.0(3) . . . . ? C70 C65 C66 C67 4.4(4) . . . . ? C50 C51 C66 C65 0.6(4) . . . . ? C52 C51 C66 C65 147.2(3) . . . . ? C50 C51 C66 C67 -146.7(3) . . . . ? C52 C51 C66 C67 0.0(3) . . . . ? C65 C66 C67 C68 -4.9(4) . . . . ? C51 C66 C67 C68 142.3(3) . . . . ? C65 C66 C67 C53 -147.6(3) . . . . ? C51 C66 C67 C53 -0.4(3) . . . . ? C54 C53 C67 C68 -0.1(4) . . . . ? C52 C53 C67 C68 -142.3(3) . . . . ? C54 C53 C67 C66 142.9(3) . . . . ? C52 C53 C67 C66 0.7(3) . . . . ? C66 C67 C68 C56 -138.8(3) . . . . ? C53 C67 C68 C56 -0.3(4) . . . . ? C66 C67 C68 C69 1.0(4) . . . . ? C53 C67 C68 C69 139.5(3) . . . . ? C55 C56 C68 C67 0.4(4) . . . . ? C57 C56 C68 C67 142.2(3) . . . . ? C55 C56 C68 C69 -143.2(3) . . . . ? C57 C56 C68 C69 -1.5(3) . . . . ? C59 C58 C69 C70 0.1(4) . . . . ? C57 C58 C69 C70 -146.9(3) . . . . ? C59 C58 C69 C68 146.8(3) . . . . ? C57 C58 C69 C68 -0.2(3) . . . . ? C67 C68 C69 C70 3.2(4) . . . . ? C56 C68 C69 C70 147.5(3) . . . . ? C67 C68 C69 C58 -143.2(3) . . . . ? C56 C68 C69 C58 1.0(3) . . . . ? C58 C69 C70 C61 -12.3(4) . . . . ? C68 C69 C70 C61 -154.3(3) . . . . ? C58 C69 C70 C65 138.4(3) . . . . ? C68 C69 C70 C65 -3.6(4) . . . . ? C60 C61 C70 C69 12.5(4) . . . . ? C62 C61 C70 C69 155.1(3) . . . . ? C60 C61 C70 C65 -138.3(3) . . . . ? C62 C61 C70 C65 4.3(4) . . . . ? C66 C65 C70 C69 -0.1(4) . . . . ? C64 C65 C70 C69 -150.0(3) . . . . ? C66 C65 C70 C61 150.2(3) . . . . ? C64 C65 C70 C61 0.3(4) . . . . ? C78 N1 C71 N8 -164.6(2) . . . . ? C78 N1 C71 C72 7.0(3) . . . . ? N8 C71 C72 C73 -11.8(4) . . . . ? N1 C71 C72 C73 176.5(2) . . . . ? N8 C71 C72 C77 166.3(2) . . . . ? N1 C71 C72 C77 -5.4(3) . . . . ? C77 C72 C73 C74 -6.4(3) . . . . ? C71 C72 C73 C74 171.4(2) . . . . ? C77 C72 C73 C103 167.8(2) . . . . ? C71 C72 C73 C103 -14.3(4) . . . . ? C72 C73 C74 C75 4.3(4) . . . . ? C103 C73 C74 C75 -170.3(2) . . . . ? C73 C74 C75 C76 1.0(4) . . . . ? C74 C75 C76 C77 -4.2(4) . . . . ? C74 C75 C76 C109 174.0(2) . . . . ? C75 C76 C77 C72 2.0(3) . . . . ? C109 C76 C77 C72 -175.9(2) . . . . ? C75 C76 C77 C78 -174.0(2) . . . . ? C109 C76 C77 C78 8.0(4) . . . . ? C73 C72 C77 C76 3.4(4) . . . . ? C71 C72 C77 C76 -174.9(2) . . . . ? C73 C72 C77 C78 -179.7(2) . . . . ? C71 C72 C77 C78 2.0(3) . . . . ? C71 N1 C78 N2 167.9(2) . . . . ? C71 N1 C78 C77 -5.8(3) . . . . ? C76 C77 C78 N2 5.0(4) . . . . ? C72 C77 C78 N2 -171.5(2) . . . . ? C76 C77 C78 N1 178.6(2) . . . . ? C72 C77 C78 N1 2.1(3) . . . . ? N1 C78 N2 C79 15.3(4) . . . . ? C77 C78 N2 C79 -172.3(2) . . . . ? C78 N2 C79 N3 16.7(4) . . . . ? C78 N2 C79 C80 -168.8(2) . . . . ? C86 N3 C79 N2 168.6(2) . . . . ? C86 N3 C79 C80 -6.6(3) . . . . ? N2 C79 C80 C81 9.5(4) . . . . ? N3 C79 C80 C81 -175.3(3) . . . . ? N2 C79 C80 C85 -171.4(2) . . . . ? N3 C79 C80 C85 3.8(3) . . . . ? C85 C80 C81 C82 -0.7(3) . . . . ? C79 C80 C81 C82 178.3(3) . . . . ? C85 C80 C81 C115 -178.6(2) . . . . ? C79 C80 C81 C115 0.4(4) . . . . ? C80 C81 C82 C83 0.4(4) . . . . ? C115 C81 C82 C83 178.5(2) . . . . ? C81 C82 C83 C84 -0.3(4) . . . . ? C82 C83 C84 C85 0.4(4) . . . . ? C82 C83 C84 C121 -176.1(2) . . . . ? C83 C84 C85 C80 -0.7(4) . . . . ? C121 C84 C85 C80 175.6(2) . . . . ? C83 C84 C85 C86 -179.1(2) . . . . ? C121 C84 C85 C86 -2.8(4) . . . . ? C81 C80 C85 C84 0.9(4) . . . . ? C79 C80 C85 C84 -178.3(2) . . . . ? C81 C80 C85 C86 179.6(2) . . . . ? C79 C80 C85 C86 0.4(3) . . . . ? C79 N3 C86 N4 -167.9(2) . . . . ? C79 N3 C86 C85 6.9(3) . . . . ? C84 C85 C86 N4 -11.0(4) . . . . ? C80 C85 C86 N4 170.5(2) . . . . ? C84 C85 C86 N3 174.1(2) . . . . ? C80 C85 C86 N3 -4.5(3) . . . . ? N3 C86 N4 C87 -17.6(4) . . . . ? C85 C86 N4 C87 168.3(2) . . . . ? C86 N4 C87 N5 -13.9(4) . . . . ? C86 N4 C87 C88 174.4(2) . . . . ? C94 N5 C87 N4 -167.2(2) . . . . ? C94 N5 C87 C88 5.6(3) . . . . ? N4 C87 C88 C89 -9.3(4) . . . . ? N5 C87 C88 C89 177.7(2) . . . . ? N4 C87 C88 C93 169.1(2) . . . . ? N5 C87 C88 C93 -3.8(3) . . . . ? C93 C88 C89 C90 -5.2(4) . . . . ? C87 C88 C89 C90 173.0(2) . . . . ? C93 C88 C89 C127 167.0(2) . . . . ? C87 C88 C89 C127 -14.7(4) . . . . ? C88 C89 C90 C91 4.8(4) . . . . ? C127 C89 C90 C91 -168.0(2) . . . . ? C89 C90 C91 C92 0.5(4) . . . . ? C90 C91 C92 C93 -5.2(4) . . . . ? C90 C91 C92 C133 170.3(2) . . . . ? C91 C92 C93 C88 4.7(3) . . . . ? C133 C92 C93 C88 -170.5(2) . . . . ? C91 C92 C93 C94 -173.8(2) . . . . ? C133 C92 C93 C94 11.0(4) . . . . ? C89 C88 C93 C92 0.5(4) . . . . ? C87 C88 C93 C92 -178.1(2) . . . . ? C89 C88 C93 C94 179.4(2) . . . . ? C87 C88 C93 C94 0.8(3) . . . . ? C87 N5 C94 N6 168.0(2) . . . . ? C87 N5 C94 C93 -5.1(3) . . . . ? C92 C93 C94 N6 8.2(4) . . . . ? C88 C93 C94 N6 -170.4(2) . . . . ? C92 C93 C94 N5 -178.8(3) . . . . ? C88 C93 C94 N5 2.5(3) . . . . ? N5 C94 N6 C95 13.1(4) . . . . ? C93 C94 N6 C95 -175.1(2) . . . . ? C94 N6 C95 N7 17.7(4) . . . . ? C94 N6 C95 C96 -165.4(2) . . . . ? C102 N7 C95 N6 172.7(2) . . . . ? C102 N7 C95 C96 -4.6(3) . . . . ? N6 C95 C96 C97 6.2(4) . . . . ? N7 C95 C96 C97 -176.4(3) . . . . ? N6 C95 C96 C101 -175.9(2) . . . . ? N7 C95 C96 C101 1.5(3) . . . . ? C101 C96 C97 C98 -0.2(4) . . . . ? C95 C96 C97 C98 177.3(3) . . . . ? C101 C96 C97 C139 -178.4(2) . . . . ? C95 C96 C97 C139 -0.9(4) . . . . ? C96 C97 C98 C99 -3.6(4) . . . . ? C139 C97 C98 C99 174.7(3) . . . . ? C97 C98 C99 C100 2.8(4) . . . . ? C98 C99 C100 C101 1.9(4) . . . . ? C98 C99 C100 C145 -173.4(3) . . . . ? C99 C100 C101 C96 -5.6(4) . . . . ? C145 C100 C101 C96 169.1(2) . . . . ? C99 C100 C101 C102 -179.2(3) . . . . ? C145 C100 C101 C102 -4.4(4) . . . . ? C97 C96 C101 C100 5.0(4) . . . . ? C95 C96 C101 C100 -173.1(2) . . . . ? C97 C96 C101 C102 -179.9(2) . . . . ? C95 C96 C101 C102 2.0(3) . . . . ? C95 N7 C102 N8 -167.8(2) . . . . ? C95 N7 C102 C101 6.0(3) . . . . ? C100 C101 C102 N8 -17.0(4) . . . . ? C96 C101 C102 N8 168.7(2) . . . . ? C100 C101 C102 N7 169.3(3) . . . . ? C96 C101 C102 N7 -4.9(3) . . . . ? N1 C71 N8 C102 -20.1(4) . . . . ? C72 C71 N8 C102 169.7(2) . . . . ? N7 C102 N8 C71 -17.8(4) . . . . ? C101 C102 N8 C71 169.5(2) . . . . ? C74 C73 C103 C104 135.5(3) . . . . ? C72 C73 C103 C104 -38.6(4) . . . . ? C74 C73 C103 C108 -38.4(3) . . . . ? C72 C73 C103 C108 147.5(2) . . . . ? C108 C103 C104 C105 -0.5(4) . . . . ? C73 C103 C104 C105 -174.5(2) . . . . ? C103 C104 C105 C106 -1.0(4) . . . . ? C104 C105 C106 C107 1.5(4) . . . . ? C105 C106 C107 C108 -0.6(4) . . . . ? C106 C107 C108 C103 -0.9(4) . . . . ? C104 C103 C108 C107 1.4(4) . . . . ? C73 C103 C108 C107 175.5(2) . . . . ? C75 C76 C109 C114 47.9(3) . . . . ? C77 C76 C109 C114 -134.2(3) . . . . ? C75 C76 C109 C110 -126.2(3) . . . . ? C77 C76 C109 C110 51.7(4) . . . . ? C114 C109 C110 C111 -1.0(4) . . . . ? C76 C109 C110 C111 173.1(2) . . . . ? C109 C110 C111 C112 1.5(4) . . . . ? C110 C111 C112 C113 -0.5(4) . . . . ? C111 C112 C113 C114 -0.9(4) . . . . ? C112 C113 C114 C109 1.3(4) . . . . ? C110 C109 C114 C113 -0.3(4) . . . . ? C76 C109 C114 C113 -174.6(2) . . . . ? C82 C81 C115 C116 -134.3(3) . . . . ? C80 C81 C115 C116 43.5(4) . . . . ? C82 C81 C115 C120 40.7(3) . . . . ? C80 C81 C115 C120 -141.4(3) . . . . ? C120 C115 C116 C117 -2.0(4) . . . . ? C81 C115 C116 C117 173.1(2) . . . . ? C115 C116 C117 C118 0.4(4) . . . . ? C116 C117 C118 C119 1.4(4) . . . . ? C117 C118 C119 C120 -1.5(4) . . . . ? C118 C119 C120 C115 -0.1(4) . . . . ? C116 C115 C120 C119 1.9(4) . . . . ? C81 C115 C120 C119 -173.4(2) . . . . ? C83 C84 C121 C122 -49.4(3) . . . . ? C85 C84 C121 C122 134.5(3) . . . . ? C83 C84 C121 C126 127.0(3) . . . . ? C85 C84 C121 C126 -49.1(4) . . . . ? C126 C121 C122 C123 0.1(4) . . . . ? C84 C121 C122 C123 176.6(2) . . . . ? C121 C122 C123 C124 -0.2(4) . . . . ? C122 C123 C124 C125 0.2(4) . . . . ? C123 C124 C125 C126 -0.1(4) . . . . ? C124 C125 C126 C121 -0.1(4) . . . . ? C122 C121 C126 C125 0.0(4) . . . . ? C84 C121 C126 C125 -176.4(2) . . . . ? C90 C89 C127 C128 132.1(3) . . . . ? C88 C89 C127 C128 -39.9(4) . . . . ? C90 C89 C127 C132 -39.9(4) . . . . ? C88 C89 C127 C132 148.1(3) . . . . ? C132 C127 C128 C129 1.5(4) . . . . ? C89 C127 C128 C129 -170.8(2) . . . . ? C127 C128 C129 C130 0.1(4) . . . . ? C128 C129 C130 C131 -1.6(4) . . . . ? C129 C130 C131 C132 1.5(4) . . . . ? C130 C131 C132 C127 0.1(4) . . . . ? C128 C127 C132 C131 -1.5(4) . . . . ? C89 C127 C132 C131 170.6(2) . . . . ? C91 C92 C133 C134 34.8(3) . . . . ? C93 C92 C133 C134 -150.1(3) . . . . ? C91 C92 C133 C138 -137.8(3) . . . . ? C93 C92 C133 C138 37.3(4) . . . . ? C138 C133 C134 C135 1.2(4) . . . . ? C92 C133 C134 C135 -171.7(2) . . . . ? C133 C134 C135 C136 -0.6(4) . . . . ? C134 C135 C136 C137 -0.2(4) . . . . ? C135 C136 C137 C138 0.4(4) . . . . ? C136 C137 C138 C133 0.1(4) . . . . ? C134 C133 C138 C137 -0.9(4) . . . . ? C92 C133 C138 C137 171.8(2) . . . . ? C98 C97 C139 C140 -123.1(3) . . . . ? C96 C97 C139 C140 55.1(4) . . . . ? C98 C97 C139 C144 52.1(3) . . . . ? C96 C97 C139 C144 -129.8(3) . . . . ? C144 C139 C140 C141 0.6(4) . . . . ? C97 C139 C140 C141 175.8(3) . . . . ? C139 C140 C141 C142 0.0(4) . . . . ? C140 C141 C142 C143 -0.5(4) . . . . ? C141 C142 C143 C144 0.2(4) . . . . ? C142 C143 C144 C139 0.4(4) . . . . ? C140 C139 C144 C143 -0.8(4) . . . . ? C97 C139 C144 C143 -176.1(2) . . . . ? C99 C100 C145 C150 -130.5(3) . . . . ? C101 C100 C145 C150 54.8(4) . . . . ? C99 C100 C145 C146 46.9(3) . . . . ? C101 C100 C145 C146 -127.8(3) . . . . ? C150 C145 C146 C147 -0.9(4) . . . . ? C100 C145 C146 C147 -178.4(2) . . . . ? C145 C146 C147 C148 0.8(4) . . . . ? C146 C147 C148 C149 -0.1(4) . . . . ? C147 C148 C149 C150 -0.5(4) . . . . ? C148 C149 C150 C145 0.4(4) . . . . ? C146 C145 C150 C149 0.3(4) . . . . ? C100 C145 C150 C149 177.7(2) . . . . ? C156 C151 C152 C153 1.0(5) . . . . ? Br1 C151 C152 C153 -178.6(3) . . . . ? C151 C152 C153 C154 0.5(5) . . . . ? C152 C153 C154 C155 -1.6(5) . . . . ? C153 C154 C155 C156 1.3(5) . . . . ? C152 C151 C156 C155 -1.3(4) . . . . ? Br1 C151 C156 C155 178.3(2) . . . . ? C154 C155 C156 C151 0.1(4) . . . . ? C162 C157 C158 C159 0.2(5) . . . . ? Br2 C157 C158 C159 -178.8(2) . . . . ? C157 C158 C159 C160 -0.8(5) . . . . ? C158 C159 C160 C161 0.5(6) . . . . ? C159 C160 C161 C162 0.4(6) . . . . ? C158 C157 C162 C161 0.7(5) . . . . ? Br2 C157 C162 C161 179.7(3) . . . . ? C160 C161 C162 C157 -1.0(6) . . . . ? C168 C163 C164 C165 0.3(5) . . . . ? Br3 C163 C164 C165 -179.1(2) . . . . ? C163 C164 C165 C166 0.1(5) . . . . ? C164 C165 C166 C167 -0.7(5) . . . . ? C165 C166 C167 C168 1.0(5) . . . . ? C164 C163 C168 C167 0.0(5) . . . . ? Br3 C163 C168 C167 179.3(2) . . . . ? C166 C167 C168 C163 -0.6(5) . . . . ? C174 C169 C170 C171 1(2) . . . . ? Br4 C169 C170 C171 -178.8(9) . . . . ? C169 C170 C171 C172 -1.3(18) . . . . ? C170 C171 C172 C173 1.0(18) . . . . ? C171 C172 C173 C174 -0.6(19) . . . . ? C170 C169 C174 C173 -1(2) . . . . ? Br4 C169 C174 C173 179.1(10) . . . . ? C172 C173 C174 C169 0.5(19) . . . . ? _diffrn_measured_fraction_theta_max 0.949 _diffrn_reflns_theta_full 71.49 _diffrn_measured_fraction_theta_full 0.949 _refine_diff_density_max 2.494 _refine_diff_density_min -1.985 _refine_diff_density_rms 0.077