# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry # 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_Mur001_(sx075) #TrackingRef 'sx075.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C20 H23 Br O4' _chemical_formula_moiety 'C20 H23 Br O4' _chemical_formula_weight 407.30 _chemical_melting_point ? _chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk' #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,-Z #------------------------------------------------------------------------------ _cell_length_a 18.6107(4) _cell_length_b 5.73338(13) _cell_length_c 19.3766(4) _cell_angle_alpha 90.0000 _cell_angle_beta 113.408(8) _cell_angle_gamma 90.0000 _cell_volume 1897.38(13) _cell_formula_units_Z 4 _cell_measurement_reflns_used 17772 _cell_measurement_theta_min 4.24 _cell_measurement_theta_max 68.28 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.426 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 840.00 _exptl_absorpt_coefficient_mu 3.129 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.563 _exptl_absorpt_correction_T_max 0.731 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54187 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID II' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 22495 _diffrn_reflns_av_R_equivalents 0.0268 _diffrn_reflns_theta_max 68.23 _diffrn_reflns_theta_min 4.24 _diffrn_reflns_theta_full 68.23 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measured_fraction_theta_full 0.982 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6794 _reflns_number_gt 6653 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0266 _refine_ls_wR_factor_ref 0.0729 _refine_ls_number_restraints 1 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6794 _refine_ls_number_parameters 452 _refine_ls_goodness_of_fit_ref 1.122 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0381P)^2^+0.4761P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.48 _refine_diff_density_min -0.27 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 3013 Friedel Pairs' _refine_ls_abs_structure_Flack 0.014(11) 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0492 0.0322 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Br Br -0.6763 1.2805 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Br1 Br 0.246842(15) 0.16660(5) 0.001249(13) 0.04057(8) Uani 1 2 d . . . Br2 Br 0.594407(14) 0.16937(6) -0.038156(12) 0.04289(8) Uani 1 2 d . . . O1 O 0.24886(9) 0.3432(3) 0.37744(8) 0.0245(3) Uani 1 2 d . . . O2 O 0.12606(10) 0.1099(3) 0.27880(10) 0.0312(4) Uani 1 2 d . . . O3 O 0.07737(9) 0.4383(3) 0.21168(8) 0.0250(3) Uani 1 2 d . . . O4 O 0.08531(9) 0.6232(3) 0.35615(9) 0.0331(4) Uani 1 2 d . . . O5 O 0.81061(8) 0.3212(3) 0.36942(8) 0.0228(3) Uani 1 2 d . . . O6 O 0.67296(10) 0.1032(3) 0.32380(10) 0.0284(4) Uani 1 2 d . . . O7 O 0.60748(8) 0.4435(3) 0.28485(8) 0.0215(3) Uani 1 2 d . . . O8 O 0.69565(9) 0.6274(3) 0.43095(8) 0.0309(4) Uani 1 2 d . . . C1 C 0.18908(14) 0.4803(4) 0.32255(13) 0.0239(5) Uani 1 2 d . . . C2 C 0.23304(12) 0.6315(4) 0.28446(11) 0.0231(5) Uani 1 2 d . . . C3 C 0.31398(12) 0.6503(5) 0.34852(11) 0.0241(4) Uani 1 2 d . . . C4 C 0.31317(13) 0.5052(4) 0.41408(13) 0.0256(5) Uani 1 2 d . . . C5 C 0.29201(12) 0.6536(5) 0.46860(11) 0.0261(4) Uani 1 2 d . . . C6 C 0.21286(14) 0.7784(4) 0.42828(13) 0.0272(5) Uani 1 2 d . . . C7 C 0.15395(13) 0.6316(4) 0.36754(12) 0.0253(5) Uani 1 2 d . . . C8 C 0.12708(14) 0.3161(4) 0.26884(13) 0.0229(5) Uani 1 2 d . . . C9 C 0.01195(14) 0.3209(4) 0.14990(13) 0.0284(5) Uani 1 2 d . . . C10 C -0.04357(14) 0.2115(5) 0.18039(14) 0.0361(6) Uani 1 2 d . . . C11 C -0.02566(17) 0.5216(5) 0.09717(15) 0.0422(7) Uani 1 2 d . . . C12 C 0.04507(14) 0.1414(5) 0.11182(13) 0.0352(6) Uani 1 2 d . . . C13 C 0.23666(13) 0.5181(4) 0.21495(13) 0.0236(5) Uani 1 2 d . . . C14 C 0.20507(13) 0.6297(4) 0.14575(12) 0.0267(5) Uani 1 2 d . . . C15 C 0.20861(15) 0.5282(5) 0.08166(14) 0.0314(5) Uani 1 2 d . . . C16 C 0.24330(14) 0.3133(5) 0.08784(13) 0.0296(5) Uani 1 2 d . . . C17 C 0.27605(13) 0.1975(5) 0.15618(12) 0.0277(5) Uani 1 2 d . . . C18 C 0.27267(14) 0.3016(4) 0.21957(13) 0.0269(5) Uani 1 2 d . . . C19 C 0.37389(14) 0.7693(4) 0.34644(14) 0.0293(5) Uani 1 2 d . . . C20 C 0.38667(14) 0.3610(5) 0.45400(14) 0.0300(5) Uani 1 2 d . . . C21 C 0.74298(12) 0.4673(4) 0.34093(12) 0.0207(4) Uani 1 2 d . . . C22 C 0.75204(12) 0.6151(4) 0.27747(11) 0.0201(4) Uani 1 2 d . . . C23 C 0.84126(12) 0.6213(4) 0.30417(12) 0.0217(5) Uani 1 2 d . . . C24 C 0.87559(13) 0.4724(4) 0.37514(13) 0.0258(5) Uani 1 2 d . . . C25 C 0.89438(13) 0.6236(4) 0.44516(12) 0.0306(5) Uani 1 2 d . . . C26 C 0.82212(14) 0.7610(4) 0.44246(13) 0.0290(5) Uani 1 2 d . . . C27 C 0.74689(13) 0.6233(4) 0.40772(11) 0.0244(5) Uani 1 2 d . . . C28 C 0.67062(13) 0.3107(4) 0.31560(13) 0.0213(5) Uani 1 2 d . . . C29 C 0.52787(13) 0.3408(4) 0.25955(13) 0.0258(5) Uani 1 2 d . . . C30 C 0.51837(14) 0.2214(5) 0.32531(14) 0.0322(6) Uani 1 2 d . . . C31 C 0.47662(14) 0.5548(4) 0.23486(14) 0.0297(5) Uani 1 2 d . . . C32 C 0.51466(13) 0.1778(5) 0.19361(12) 0.0323(5) Uani 1 2 d . . . C33 C 0.71285(13) 0.5038(4) 0.20016(12) 0.0212(4) Uani 1 2 d . . . C34 C 0.65034(13) 0.6143(4) 0.14409(12) 0.0252(5) Uani 1 2 d . . . C35 C 0.61458(14) 0.5147(5) 0.07314(13) 0.0312(5) Uani 1 2 d . . . C36 C 0.64166(14) 0.3044(5) 0.05931(13) 0.0296(5) Uani 1 2 d . . . C37 C 0.70389(13) 0.1907(5) 0.11381(12) 0.0303(5) Uani 1 2 d . . . C38 C 0.73950(14) 0.2917(4) 0.18417(13) 0.0266(5) Uani 1 2 d . . . C39 C 0.88116(14) 0.7307(4) 0.27108(14) 0.0290(5) Uani 1 2 d . . . C40 C 0.94216(14) 0.3153(5) 0.37986(15) 0.0335(6) Uani 1 2 d . . . H2 H 0.2084 0.78929 0.27166 0.0277 Uiso 1 2 calc R . . H5A H 0.33352 0.7713 0.49219 0.0313 Uiso 1 2 calc R . . H5B H 0.28922 0.55301 0.50898 0.0313 Uiso 1 2 calc R . . H6A H 0.19119 0.82002 0.46577 0.0326 Uiso 1 2 calc R . . H6B H 0.22162 0.92495 0.40573 0.0326 Uiso 1 2 calc R . . H10A H -0.0878 0.14087 0.139 0.0434 Uiso 1 2 calc R . . H10B H -0.06296 0.33182 0.2046 0.0434 Uiso 1 2 calc R . . H10C H -0.01587 0.09117 0.21729 0.0434 Uiso 1 2 calc R . . H11A H -0.04267 0.64049 0.12377 0.0507 Uiso 1 2 calc R . . H11B H -0.07106 0.4644 0.05394 0.0507 Uiso 1 2 calc R . . H11C H 0.01237 0.58978 0.07964 0.0507 Uiso 1 2 calc R . . H12A H 0.0057 0.10604 0.06152 0.0423 Uiso 1 2 calc R . . H12B H 0.05867 -0.00164 0.14195 0.0423 Uiso 1 2 calc R . . H12C H 0.09204 0.20501 0.1076 0.0423 Uiso 1 2 calc R . . H14 H 0.18065 0.77739 0.14192 0.0320 Uiso 1 2 calc R . . H15 H 0.1874 0.60634 0.0346 0.0377 Uiso 1 2 calc R . . H17 H 0.30033 0.04976 0.15958 0.0332 Uiso 1 2 calc R . . H18 H 0.29518 0.22445 0.26674 0.0323 Uiso 1 2 calc R . . H19A H 0.42252 0.76938 0.38879 0.0352 Uiso 1 2 calc R . . H19B H 0.36833 0.85467 0.30259 0.0352 Uiso 1 2 calc R . . H20A H 0.39724 0.26553 0.41712 0.0360 Uiso 1 2 calc R . . H20B H 0.37902 0.25931 0.49117 0.0360 Uiso 1 2 calc R . . H20C H 0.43112 0.46523 0.47942 0.0360 Uiso 1 2 calc R . . H22 H 0.73122 0.77612 0.27702 0.0241 Uiso 1 2 calc R . . H25A H 0.9367 0.73444 0.4493 0.0367 Uiso 1 2 calc R . . H25B H 0.9135 0.5229 0.49038 0.0367 Uiso 1 2 calc R . . H26A H 0.82992 0.80648 0.49424 0.0347 Uiso 1 2 calc R . . H26B H 0.81734 0.9057 0.41308 0.0347 Uiso 1 2 calc R . . H30A H 0.46329 0.17953 0.31115 0.0386 Uiso 1 2 calc R . . H30B H 0.53511 0.32751 0.3685 0.0386 Uiso 1 2 calc R . . H30C H 0.55059 0.08001 0.33874 0.0386 Uiso 1 2 calc R . . H31A H 0.48916 0.66199 0.27746 0.0357 Uiso 1 2 calc R . . H31B H 0.42148 0.50864 0.21693 0.0357 Uiso 1 2 calc R . . H31C H 0.48595 0.63269 0.19415 0.0357 Uiso 1 2 calc R . . H32A H 0.45864 0.14378 0.1679 0.0388 Uiso 1 2 calc R . . H32B H 0.54346 0.03212 0.21214 0.0388 Uiso 1 2 calc R . . H32C H 0.53338 0.25239 0.15835 0.0388 Uiso 1 2 calc R . . H34 H 0.63187 0.75923 0.15435 0.0302 Uiso 1 2 calc R . . H35 H 0.57205 0.59098 0.03479 0.0374 Uiso 1 2 calc R . . H37 H 0.72192 0.04555 0.10316 0.0364 Uiso 1 2 calc R . . H38 H 0.78256 0.21565 0.22198 0.0319 Uiso 1 2 calc R . . H39A H 0.93667 0.7207 0.29143 0.0348 Uiso 1 2 calc R . . H39B H 0.85443 0.81956 0.22687 0.0348 Uiso 1 2 calc R . . H40A H 0.92481 0.21033 0.33638 0.0401 Uiso 1 2 calc R . . H40B H 0.95896 0.22327 0.42623 0.0401 Uiso 1 2 calc R . . H40C H 0.98606 0.41011 0.38005 0.0401 Uiso 1 2 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Br1 0.05181(16) 0.04270(15) 0.03874(14) -0.00755(15) 0.03022(12) -0.01096(14) Br2 0.03514(14) 0.06137(18) 0.02690(12) -0.00741(15) 0.00676(10) -0.01314(15) O1 0.0251(8) 0.0223(8) 0.0272(8) -0.0028(7) 0.0115(6) 0.0016(6) O2 0.0332(9) 0.0236(10) 0.0348(9) -0.0047(7) 0.0113(7) 0.0008(7) O3 0.0249(8) 0.0220(8) 0.0283(8) -0.0013(6) 0.0106(7) -0.0017(6) O4 0.0256(9) 0.0369(11) 0.0408(9) -0.0041(7) 0.0175(7) -0.0062(8) O5 0.0194(8) 0.0206(8) 0.0268(8) 0.0011(6) 0.0073(6) 0.0034(6) O6 0.0283(9) 0.0201(9) 0.0364(9) -0.0015(6) 0.0126(7) 0.0018(7) O7 0.0195(8) 0.0195(8) 0.0269(8) -0.0028(6) 0.0106(6) 0.0012(6) O8 0.0372(9) 0.0323(10) 0.0291(8) -0.0004(8) 0.0194(7) 0.0010(7) C1 0.0281(12) 0.0214(11) 0.0253(11) -0.0014(9) 0.0139(9) 0.0009(9) C2 0.0259(11) 0.0179(12) 0.0285(10) 0.0000(9) 0.0139(8) 0.0010(9) C3 0.0283(11) 0.0186(11) 0.0284(10) -0.0014(10) 0.0143(8) -0.0046(10) C4 0.0242(11) 0.0244(11) 0.0298(12) -0.0039(10) 0.0124(9) -0.0003(9) C5 0.0261(10) 0.0276(11) 0.0260(10) -0.0014(11) 0.0118(8) -0.0005(11) C6 0.0301(12) 0.0269(12) 0.0278(11) -0.0007(10) 0.0149(10) -0.0047(9) C7 0.0283(11) 0.0220(13) 0.0293(11) -0.0004(10) 0.0153(9) 0.0029(9) C8 0.0205(11) 0.0248(12) 0.0296(12) 0.0002(9) 0.0164(10) -0.0012(9) C9 0.0283(12) 0.0281(13) 0.0283(12) -0.0054(10) 0.0107(10) -0.0049(10) C10 0.0268(12) 0.0430(17) 0.0405(13) -0.0088(11) 0.0154(10) -0.0074(12) C11 0.0413(15) 0.0398(16) 0.0332(14) -0.0031(13) 0.0016(12) 0.0014(12) C12 0.0391(13) 0.0336(15) 0.0352(12) -0.0066(13) 0.0172(10) -0.0100(12) C13 0.0251(11) 0.0223(11) 0.0294(11) -0.0040(9) 0.0174(9) -0.0014(9) C14 0.0300(11) 0.0233(13) 0.0325(11) 0.0023(10) 0.0185(9) 0.0028(10) C15 0.0353(14) 0.0336(14) 0.0299(12) -0.0029(11) 0.0178(11) 0.0015(10) C16 0.0319(13) 0.0316(13) 0.0322(12) -0.0080(10) 0.0201(11) -0.0096(10) C17 0.0248(11) 0.0259(12) 0.0380(11) -0.0031(10) 0.0182(9) -0.0048(11) C18 0.0273(12) 0.0228(12) 0.0302(12) -0.0010(9) 0.0109(10) 0.0006(9) C19 0.0263(12) 0.0296(12) 0.0348(12) -0.0028(10) 0.0150(10) -0.0011(10) C20 0.0266(12) 0.0307(13) 0.0330(12) -0.0000(10) 0.0123(10) 0.0021(10) C21 0.0198(11) 0.0172(11) 0.0244(10) 0.0018(8) 0.0080(9) 0.0015(8) C22 0.0197(10) 0.0180(11) 0.0239(10) -0.0009(8) 0.0100(8) 0.0006(8) C23 0.0213(10) 0.0190(12) 0.0246(10) -0.0005(9) 0.0089(8) -0.0019(8) C24 0.0212(12) 0.0242(12) 0.0290(11) -0.0021(9) 0.0068(9) 0.0037(9) C25 0.0274(11) 0.0327(15) 0.0260(11) -0.0046(10) 0.0046(9) 0.0013(10) C26 0.0331(13) 0.0272(12) 0.0257(11) -0.0034(10) 0.0107(10) -0.0028(9) C27 0.0323(12) 0.0182(12) 0.0220(10) 0.0010(9) 0.0102(9) 0.0021(8) C28 0.0225(12) 0.0233(12) 0.0214(11) -0.0000(9) 0.0123(9) -0.0005(9) C29 0.0213(11) 0.0255(12) 0.0313(12) -0.0049(9) 0.0113(9) -0.0002(10) C30 0.0291(12) 0.0348(15) 0.0393(13) -0.0040(10) 0.0208(10) 0.0043(10) C31 0.0228(12) 0.0302(13) 0.0353(13) -0.0012(10) 0.0106(10) -0.0004(10) C32 0.0331(12) 0.0278(12) 0.0346(11) -0.0075(12) 0.0119(9) -0.0055(12) C33 0.0217(11) 0.0222(11) 0.0221(10) -0.0030(9) 0.0111(9) 0.0023(8) C34 0.0236(11) 0.0273(13) 0.0271(10) 0.0032(9) 0.0126(9) 0.0044(9) C35 0.0260(12) 0.0415(15) 0.0243(12) 0.0039(11) 0.0080(10) 0.0044(10) C36 0.0296(13) 0.0392(14) 0.0199(11) -0.0096(11) 0.0097(9) -0.0056(10) C37 0.0325(12) 0.0280(12) 0.0305(11) -0.0047(11) 0.0126(9) -0.0052(11) C38 0.0255(12) 0.0260(12) 0.0254(11) 0.0020(9) 0.0071(9) 0.0014(9) C39 0.0246(11) 0.0259(14) 0.0358(12) -0.0011(9) 0.0114(10) 0.0024(9) C40 0.0233(12) 0.0312(14) 0.0412(14) 0.0021(10) 0.0079(11) 0.0062(11) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2011)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Br1 C16 1.901(3) yes . . Br2 C36 1.903(2) yes . . O1 C1 1.431(3) yes . . O1 C4 1.457(3) yes . . O2 C8 1.199(3) yes . . O3 C8 1.326(3) yes . . O3 C9 1.487(2) yes . . O4 C7 1.208(3) yes . . O5 C21 1.428(2) yes . . O5 C24 1.456(3) yes . . O6 C28 1.199(3) yes . . O7 C28 1.326(3) yes . . O7 C29 1.485(3) yes . . O8 C27 1.206(3) yes . . C1 C2 1.564(4) yes . . C1 C7 1.547(4) yes . . C1 C8 1.532(3) yes . . C2 C3 1.528(2) yes . . C2 C13 1.521(4) yes . . C3 C4 1.524(4) yes . . C3 C19 1.321(4) yes . . C4 C5 1.525(4) yes . . C4 C20 1.521(3) yes . . C5 C6 1.542(3) yes . . C6 C7 1.507(3) yes . . C9 C10 1.515(4) yes . . C9 C11 1.513(4) yes . . C9 C12 1.531(4) yes . . C13 C14 1.388(3) yes . . C13 C18 1.396(3) yes . . C14 C15 1.397(4) yes . . C15 C16 1.374(4) yes . . C16 C17 1.387(3) yes . . C17 C18 1.389(4) yes . . C21 C22 1.557(3) yes . . C21 C27 1.551(3) yes . . C21 C28 1.528(3) yes . . C22 C23 1.531(3) yes . . C22 C33 1.522(3) yes . . C23 C24 1.526(3) yes . . C23 C39 1.317(4) yes . . C24 C25 1.529(3) yes . . C24 C40 1.505(4) yes . . C25 C26 1.541(4) yes . . C26 C27 1.512(3) yes . . C29 C30 1.517(4) yes . . C29 C31 1.510(3) yes . . C29 C32 1.522(4) yes . . C33 C34 1.390(3) yes . . C33 C38 1.394(4) yes . . C34 C35 1.390(3) yes . . C35 C36 1.374(4) yes . . C36 C37 1.382(3) yes . . C37 C38 1.384(3) yes . . C2 H2 1.000 no . . C5 H5A 0.990 no . . C5 H5B 0.990 no . . C6 H6A 0.990 no . . C6 H6B 0.990 no . . C10 H10A 0.980 no . . C10 H10B 0.980 no . . C10 H10C 0.980 no . . C11 H11A 0.980 no . . C11 H11B 0.980 no . . C11 H11C 0.980 no . . C12 H12A 0.980 no . . C12 H12B 0.980 no . . C12 H12C 0.980 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . C19 H19A 0.950 no . . C19 H19B 0.950 no . . C20 H20A 0.980 no . . C20 H20B 0.980 no . . C20 H20C 0.980 no . . C22 H22 1.000 no . . C25 H25A 0.990 no . . C25 H25B 0.990 no . . C26 H26A 0.990 no . . C26 H26B 0.990 no . . C30 H30A 0.980 no . . C30 H30B 0.980 no . . C30 H30C 0.980 no . . C31 H31A 0.980 no . . C31 H31B 0.980 no . . C31 H31C 0.980 no . . C32 H32A 0.980 no . . C32 H32B 0.980 no . . C32 H32C 0.980 no . . C34 H34 0.950 no . . C35 H35 0.950 no . . C37 H37 0.950 no . . C38 H38 0.950 no . . C39 H39A 0.950 no . . C39 H39B 0.950 no . . C40 H40A 0.980 no . . C40 H40B 0.980 no . . C40 H40C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C1 O1 C4 104.92(16) yes . . . C8 O3 C9 120.64(18) yes . . . C21 O5 C24 104.95(16) yes . . . C28 O7 C29 120.68(17) yes . . . O1 C1 C2 104.91(19) yes . . . O1 C1 C7 105.50(18) yes . . . O1 C1 C8 108.72(18) yes . . . C2 C1 C7 111.87(19) yes . . . C2 C1 C8 114.5(2) yes . . . C7 C1 C8 110.8(2) yes . . . C1 C2 C3 100.81(17) yes . . . C1 C2 C13 113.36(18) yes . . . C3 C2 C13 111.9(2) yes . . . C2 C3 C4 107.79(19) yes . . . C2 C3 C19 125.7(2) yes . . . C4 C3 C19 126.53(18) yes . . . O1 C4 C3 102.72(16) yes . . . O1 C4 C5 107.8(2) yes . . . O1 C4 C20 107.46(18) yes . . . C3 C4 C5 111.3(2) yes . . . C3 C4 C20 114.6(2) yes . . . C5 C4 C20 112.25(19) yes . . . C4 C5 C6 111.44(17) yes . . . C5 C6 C7 112.9(2) yes . . . O4 C7 C1 121.85(19) yes . . . O4 C7 C6 123.6(2) yes . . . C1 C7 C6 114.5(2) yes . . . O2 C8 O3 127.2(2) yes . . . O2 C8 C1 123.52(19) yes . . . O3 C8 C1 109.28(19) yes . . . O3 C9 C10 109.9(2) yes . . . O3 C9 C11 102.16(19) yes . . . O3 C9 C12 109.55(19) yes . . . C10 C9 C11 112.0(2) yes . . . C10 C9 C12 112.2(2) yes . . . C11 C9 C12 110.6(2) yes . . . C2 C13 C14 120.5(2) yes . . . C2 C13 C18 120.8(2) yes . . . C14 C13 C18 118.7(2) yes . . . C13 C14 C15 121.0(2) yes . . . C14 C15 C16 118.9(2) yes . . . Br1 C16 C15 119.97(19) yes . . . Br1 C16 C17 118.3(2) yes . . . C15 C16 C17 121.7(3) yes . . . C16 C17 C18 118.8(2) yes . . . C13 C18 C17 121.0(2) yes . . . O5 C21 C22 105.62(19) yes . . . O5 C21 C27 105.89(15) yes . . . O5 C21 C28 107.96(17) yes . . . C22 C21 C27 111.19(17) yes . . . C22 C21 C28 115.10(16) yes . . . C27 C21 C28 110.5(2) yes . . . C21 C22 C23 100.89(15) yes . . . C21 C22 C33 112.92(18) yes . . . C23 C22 C33 111.9(2) yes . . . C22 C23 C24 107.5(2) yes . . . C22 C23 C39 126.31(19) yes . . . C24 C23 C39 126.1(2) yes . . . O5 C24 C23 103.10(15) yes . . . O5 C24 C25 107.2(2) yes . . . O5 C24 C40 106.68(19) yes . . . C23 C24 C25 110.43(19) yes . . . C23 C24 C40 115.4(2) yes . . . C25 C24 C40 113.13(17) yes . . . C24 C25 C26 111.76(16) yes . . . C25 C26 C27 112.9(2) yes . . . O8 C27 C21 122.73(19) yes . . . O8 C27 C26 123.6(2) yes . . . C21 C27 C26 113.6(2) yes . . . O6 C28 O7 127.5(2) yes . . . O6 C28 C21 124.0(2) yes . . . O7 C28 C21 108.50(18) yes . . . O7 C29 C30 109.60(16) yes . . . O7 C29 C31 101.78(18) yes . . . O7 C29 C32 109.1(2) yes . . . C30 C29 C31 111.3(2) yes . . . C30 C29 C32 113.2(2) yes . . . C31 C29 C32 111.22(18) yes . . . C22 C33 C34 120.2(2) yes . . . C22 C33 C38 120.73(17) yes . . . C34 C33 C38 119.0(2) yes . . . C33 C34 C35 120.6(2) yes . . . C34 C35 C36 119.0(2) yes . . . Br2 C36 C35 119.35(16) yes . . . Br2 C36 C37 118.9(2) yes . . . C35 C36 C37 121.7(2) yes . . . C36 C37 C38 118.9(3) yes . . . C33 C38 C37 120.7(2) yes . . . C1 C2 H2 110.140 no . . . C3 C2 H2 110.146 no . . . C13 C2 H2 110.141 no . . . C4 C5 H5A 109.341 no . . . C4 C5 H5B 109.341 no . . . C6 C5 H5A 109.335 no . . . C6 C5 H5B 109.348 no . . . H5A C5 H5B 107.969 no . . . C5 C6 H6A 109.008 no . . . C5 C6 H6B 109.004 no . . . C7 C6 H6A 109.009 no . . . C7 C6 H6B 109.002 no . . . H6A C6 H6B 107.802 no . . . C9 C10 H10A 109.466 no . . . C9 C10 H10B 109.475 no . . . C9 C10 H10C 109.474 no . . . H10A C10 H10B 109.474 no . . . H10A C10 H10C 109.468 no . . . H10B C10 H10C 109.470 no . . . C9 C11 H11A 109.471 no . . . C9 C11 H11B 109.467 no . . . C9 C11 H11C 109.480 no . . . H11A C11 H11B 109.466 no . . . H11A C11 H11C 109.473 no . . . H11B C11 H11C 109.471 no . . . C9 C12 H12A 109.470 no . . . C9 C12 H12B 109.483 no . . . C9 C12 H12C 109.477 no . . . H12A C12 H12B 109.467 no . . . H12A C12 H12C 109.466 no . . . H12B C12 H12C 109.464 no . . . C13 C14 H14 119.487 no . . . C15 C14 H14 119.485 no . . . C14 C15 H15 120.566 no . . . C16 C15 H15 120.567 no . . . C16 C17 H17 120.626 no . . . C18 C17 H17 120.610 no . . . C13 C18 H18 119.518 no . . . C17 C18 H18 119.526 no . . . C3 C19 H19A 119.998 no . . . C3 C19 H19B 119.996 no . . . H19A C19 H19B 120.006 no . . . C4 C20 H20A 109.468 no . . . C4 C20 H20B 109.471 no . . . C4 C20 H20C 109.470 no . . . H20A C20 H20B 109.477 no . . . H20A C20 H20C 109.461 no . . . H20B C20 H20C 109.481 no . . . C21 C22 H22 110.253 no . . . C23 C22 H22 110.247 no . . . C33 C22 H22 110.252 no . . . C24 C25 H25A 109.260 no . . . C24 C25 H25B 109.263 no . . . C26 C25 H25A 109.270 no . . . C26 C25 H25B 109.273 no . . . H25A C25 H25B 107.936 no . . . C25 C26 H26A 109.000 no . . . C25 C26 H26B 109.005 no . . . C27 C26 H26A 109.005 no . . . C27 C26 H26B 108.999 no . . . H26A C26 H26B 107.788 no . . . C29 C30 H30A 109.470 no . . . C29 C30 H30B 109.472 no . . . C29 C30 H30C 109.459 no . . . H30A C30 H30B 109.481 no . . . H30A C30 H30C 109.473 no . . . H30B C30 H30C 109.472 no . . . C29 C31 H31A 109.474 no . . . C29 C31 H31B 109.469 no . . . C29 C31 H31C 109.477 no . . . H31A C31 H31B 109.478 no . . . H31A C31 H31C 109.473 no . . . H31B C31 H31C 109.457 no . . . C29 C32 H32A 109.464 no . . . C29 C32 H32B 109.471 no . . . C29 C32 H32C 109.473 no . . . H32A C32 H32B 109.474 no . . . H32A C32 H32C 109.479 no . . . H32B C32 H32C 109.466 no . . . C33 C34 H34 119.695 no . . . C35 C34 H34 119.693 no . . . C34 C35 H35 120.495 no . . . C36 C35 H35 120.503 no . . . C36 C37 H37 120.554 no . . . C38 C37 H37 120.549 no . . . C33 C38 H38 119.641 no . . . C37 C38 H38 119.652 no . . . C23 C39 H39A 119.989 no . . . C23 C39 H39B 120.001 no . . . H39A C39 H39B 120.010 no . . . C24 C40 H40A 109.473 no . . . C24 C40 H40B 109.464 no . . . C24 C40 H40C 109.472 no . . . H40A C40 H40B 109.476 no . . . H40A C40 H40C 109.471 no . . . H40B C40 H40C 109.472 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C1 O1 C4 C3 -40.7(2) no . . . . C1 O1 C4 C5 76.9(2) no . . . . C1 O1 C4 C20 -161.94(19) no . . . . C4 O1 C1 C2 44.0(2) no . . . . C4 O1 C1 C7 -74.3(2) no . . . . C4 O1 C1 C8 166.84(19) no . . . . C8 O3 C9 C10 63.5(3) no . . . . C8 O3 C9 C11 -177.5(2) no . . . . C8 O3 C9 C12 -60.1(3) no . . . . C9 O3 C8 O2 -1.0(4) no . . . . C9 O3 C8 C1 178.60(19) no . . . . C21 O5 C24 C23 -39.7(2) no . . . . C21 O5 C24 C25 76.85(17) no . . . . C21 O5 C24 C40 -161.69(15) no . . . . C24 O5 C21 C22 42.98(18) no . . . . C24 O5 C21 C27 -75.04(19) no . . . . C24 O5 C21 C28 166.60(16) no . . . . C28 O7 C29 C30 58.0(3) no . . . . C28 O7 C29 C31 175.88(18) no . . . . C28 O7 C29 C32 -66.5(2) no . . . . C29 O7 C28 O6 3.5(4) no . . . . C29 O7 C28 C21 -175.85(17) no . . . . O1 C1 C2 C3 -28.0(2) no . . . . O1 C1 C2 C13 91.71(17) no . . . . O1 C1 C7 O4 -121.4(2) no . . . . O1 C1 C7 C6 55.7(2) no . . . . O1 C1 C8 O2 8.4(4) no . . . . O1 C1 C8 O3 -171.2(2) no . . . . C2 C1 C7 O4 125.1(2) no . . . . C2 C1 C7 C6 -57.8(2) no . . . . C7 C1 C2 C3 85.83(18) no . . . . C7 C1 C2 C13 -154.41(14) no . . . . C2 C1 C8 O2 125.3(3) no . . . . C2 C1 C8 O3 -54.3(3) no . . . . C8 C1 C2 C3 -147.13(18) no . . . . C8 C1 C2 C13 -27.4(2) no . . . . C7 C1 C8 O2 -107.1(3) no . . . . C7 C1 C8 O3 73.3(3) no . . . . C8 C1 C7 O4 -3.9(3) no . . . . C8 C1 C7 C6 173.18(17) no . . . . C1 C2 C3 C4 3.2(2) no . . . . C1 C2 C3 C19 -177.6(2) no . . . . C1 C2 C13 C14 121.2(2) no . . . . C1 C2 C13 C18 -59.7(2) no . . . . C3 C2 C13 C14 -125.6(2) no . . . . C3 C2 C13 C18 53.5(3) no . . . . C13 C2 C3 C4 -117.6(2) no . . . . C13 C2 C3 C19 61.6(3) no . . . . C2 C3 C4 O1 21.9(2) no . . . . C2 C3 C4 C5 -93.1(2) no . . . . C2 C3 C4 C20 138.13(18) no . . . . C19 C3 C4 O1 -157.2(2) no . . . . C19 C3 C4 C5 87.7(3) no . . . . C19 C3 C4 C20 -41.0(3) no . . . . O1 C4 C5 C6 -55.9(2) no . . . . C3 C4 C5 C6 56.0(2) no . . . . C20 C4 C5 C6 -174.02(19) no . . . . C4 C5 C6 C7 36.8(3) no . . . . C5 C6 C7 O4 139.9(2) no . . . . C5 C6 C7 C1 -37.2(3) no . . . . C2 C13 C14 C15 179.47(18) no . . . . C2 C13 C18 C17 179.97(19) no . . . . C14 C13 C18 C17 -0.9(3) no . . . . C18 C13 C14 C15 0.3(3) no . . . . C13 C14 C15 C16 0.7(4) no . . . . C14 C15 C16 Br1 178.46(19) no . . . . C14 C15 C16 C17 -1.3(4) no . . . . Br1 C16 C17 C18 -179.01(15) no . . . . C15 C16 C17 C18 0.7(4) no . . . . C16 C17 C18 C13 0.4(4) no . . . . O5 C21 C22 C23 -27.46(17) no . . . . O5 C21 C22 C33 92.19(17) no . . . . O5 C21 C27 O8 -121.72(19) no . . . . O5 C21 C27 C26 55.9(2) no . . . . O5 C21 C28 O6 4.3(3) no . . . . O5 C21 C28 O7 -176.29(18) no . . . . C22 C21 C27 O8 124.0(2) no . . . . C22 C21 C27 C26 -58.31(19) no . . . . C27 C21 C22 C23 86.95(18) no . . . . C27 C21 C22 C33 -153.40(15) no . . . . C22 C21 C28 O6 122.0(2) no . . . . C22 C21 C28 O7 -58.6(3) no . . . . C28 C21 C22 C23 -146.44(18) no . . . . C28 C21 C22 C33 -26.8(3) no . . . . C27 C21 C28 O6 -111.0(3) no . . . . C27 C21 C28 O7 68.3(2) no . . . . C28 C21 C27 O8 -5.1(3) no . . . . C28 C21 C27 C26 172.59(14) no . . . . C21 C22 C23 C24 3.06(19) no . . . . C21 C22 C23 C39 -178.31(19) no . . . . C21 C22 C33 C34 116.1(2) no . . . . C21 C22 C33 C38 -64.7(3) no . . . . C23 C22 C33 C34 -130.9(2) no . . . . C23 C22 C33 C38 48.4(3) no . . . . C33 C22 C23 C24 -117.28(18) no . . . . C33 C22 C23 C39 61.3(3) no . . . . C22 C23 C24 O5 21.5(2) no . . . . C22 C23 C24 C25 -92.75(19) no . . . . C22 C23 C24 C40 137.37(17) no . . . . C39 C23 C24 O5 -157.2(2) no . . . . C39 C23 C24 C25 88.6(3) no . . . . C39 C23 C24 C40 -41.3(3) no . . . . O5 C24 C25 C26 -56.1(2) no . . . . C23 C24 C25 C26 55.5(3) no . . . . C40 C24 C25 C26 -173.4(2) no . . . . C24 C25 C26 C27 37.3(3) no . . . . C25 C26 C27 O8 140.3(2) no . . . . C25 C26 C27 C21 -37.3(2) no . . . . C22 C33 C34 C35 179.5(2) no . . . . C22 C33 C38 C37 -179.9(2) no . . . . C34 C33 C38 C37 -0.7(4) no . . . . C38 C33 C34 C35 0.3(4) no . . . . C33 C34 C35 C36 0.4(4) no . . . . C34 C35 C36 Br2 -178.8(2) no . . . . C34 C35 C36 C37 -0.6(4) no . . . . Br2 C36 C37 C38 178.44(17) no . . . . C35 C36 C37 C38 0.2(4) no . . . . C36 C37 C38 C33 0.4(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O1 O2 2.682(2) no . . O1 O3 3.5574(18) no . . O1 O4 3.319(2) no . . O1 C6 2.858(3) no . . O1 C13 3.225(3) no . . O1 C18 3.269(3) no . . O1 C19 3.585(3) no . . O2 O4 3.519(3) no . . O2 C2 3.570(3) no . . O2 C7 3.386(3) no . . O2 C9 2.828(3) no . . O2 C10 3.026(3) no . . O2 C12 2.983(3) no . . O2 C18 3.530(4) no . . O3 O4 2.942(2) no . . O3 C2 2.892(3) no . . O3 C7 2.993(3) no . . O3 C13 2.975(3) no . . O3 C14 3.301(3) no . . O4 C2 3.539(3) no . . O4 C5 3.594(2) no . . O4 C8 2.759(3) no . . O5 O6 2.666(2) no . . O5 O7 3.5421(19) no . . O5 O8 3.333(3) no . . O5 C26 2.857(3) no . . O5 C33 3.228(2) no . . O5 C38 3.300(3) no . . O5 C39 3.585(3) no . . O6 O8 3.581(2) no . . O6 C22 3.555(3) no . . O6 C27 3.414(3) no . . O6 C29 2.833(3) no . . O6 C30 2.967(3) no . . O6 C32 3.053(2) no . . O6 C38 3.561(4) no . . O7 O8 2.8508(19) no . . O7 C22 2.921(3) no . . O7 C27 2.925(2) no . . O7 C33 3.036(3) no . . O7 C34 3.281(3) no . . O8 C22 3.526(3) no . . O8 C25 3.598(3) no . . O8 C28 2.772(3) no . . C1 C5 2.891(3) no . . C1 C18 3.149(4) no . . C2 C5 3.292(3) no . . C2 C6 3.074(4) no . . C3 C6 2.963(4) no . . C3 C7 3.145(4) no . . C3 C18 3.050(3) no . . C4 C7 2.828(3) no . . C4 C13 3.543(3) no . . C5 C19 3.351(4) no . . C8 C10 3.010(3) no . . C8 C12 2.983(3) no . . C8 C13 2.878(4) no . . C8 C18 3.212(4) no . . C13 C16 2.775(4) no . . C13 C19 3.149(3) no . . C14 C17 2.777(4) no . . C15 C18 2.778(3) no . . C19 C20 3.080(4) no . . C21 C25 2.881(3) no . . C21 C38 3.176(4) no . . C21 C40 3.584(3) no . . C22 C25 3.277(3) no . . C22 C26 3.051(3) no . . C23 C26 2.951(4) no . . C23 C27 3.148(4) no . . C23 C38 3.011(3) no . . C24 C27 2.843(4) no . . C24 C33 3.541(3) no . . C25 C39 3.340(4) no . . C28 C30 2.958(4) no . . C28 C31 3.599(3) no . . C28 C32 3.024(3) no . . C28 C33 2.871(4) no . . C28 C38 3.276(4) no . . C33 C36 2.764(3) no . . C33 C39 3.158(3) no . . C34 C37 2.775(4) no . . C35 C38 2.774(3) no . . C38 C39 3.549(3) no . . C39 C40 3.082(3) no . . Br1 C35 3.527(3) no . 2_645 Br1 C36 3.454(3) no . 2_645 Br2 C31 3.564(3) no . 2_645 O1 C6 3.525(3) no . 1_545 O2 O4 3.393(3) no . 1_545 O2 C2 3.366(3) no . 1_545 O2 C6 3.301(3) no . 1_545 O2 C7 3.168(3) no . 1_545 O4 O2 3.393(3) no . 1_565 O4 C39 3.543(3) no . 1_455 O4 C40 3.376(3) no . 1_455 O5 C26 3.482(3) no . 1_545 O6 O8 3.352(2) no . 1_545 O6 C22 3.443(3) no . 1_545 O6 C26 3.431(3) no . 1_545 O6 C27 3.214(3) no . 1_545 O8 O6 3.352(2) no . 1_565 O8 C5 3.296(3) no . 2_646 O8 C5 3.548(3) no . 2_656 O8 C6 3.264(3) no . 2_646 O8 C20 3.439(4) no . 2_656 C2 O2 3.366(3) no . 1_565 C5 O8 3.548(3) no . 2_646 C5 O8 3.296(3) no . 2_656 C6 O1 3.525(3) no . 1_565 C6 O2 3.301(3) no . 1_565 C6 O8 3.264(3) no . 2_656 C6 C27 3.561(3) no . 2_656 C7 O2 3.168(3) no . 1_565 C14 C17 3.489(4) no . 1_565 C17 C14 3.489(4) no . 1_545 C20 O8 3.439(4) no . 2_646 C22 O6 3.443(3) no . 1_565 C26 O5 3.482(3) no . 1_565 C26 O6 3.431(3) no . 1_565 C27 O6 3.214(3) no . 1_565 C27 C6 3.561(3) no . 2_646 C31 Br2 3.564(3) no . 2_655 C34 C37 3.567(4) no . 1_565 C35 Br1 3.527(3) no . 2_655 C36 Br1 3.454(3) no . 2_655 C37 C34 3.567(4) no . 1_545 C39 O4 3.543(3) no . 1_655 C40 O4 3.376(3) no . 1_655 Br1 H15 2.9268 no . . Br1 H17 2.9026 no . . Br2 H35 2.9123 no . . Br2 H37 2.9104 no . . O1 H2 3.1755 no . . O1 H5A 3.2662 no . . O1 H5B 2.6433 no . . O1 H6B 3.4503 no . . O1 H18 2.6975 no . . O1 H20A 2.5938 no . . O1 H20B 2.5911 no . . O1 H20C 3.2518 no . . O2 H10B 3.4701 no . . O2 H10C 2.4306 no . . O2 H12B 2.5241 no . . O2 H12C 3.1676 no . . O2 H18 3.3131 no . . O3 H2 3.0158 no . . O3 H10A 3.3016 no . . O3 H10B 2.6320 no . . O3 H10C 2.6709 no . . O3 H11A 2.4926 no . . O3 H11B 3.2073 no . . O3 H11C 2.5109 no . . O3 H12A 3.2848 no . . O3 H12B 2.8169 no . . O3 H12C 2.5235 no . . O3 H14 3.3713 no . . O4 H2 3.4373 no . . O4 H6A 2.5185 no . . O4 H6B 2.9009 no . . O4 H10B 3.5482 no . . O5 H22 3.1763 no . . O5 H25A 3.2602 no . . O5 H25B 2.6327 no . . O5 H26B 3.4462 no . . O5 H38 2.7597 no . . O5 H40A 2.5323 no . . O5 H40B 2.5952 no . . O5 H40C 3.2295 no . . O6 H30B 3.2790 no . . O6 H30C 2.4108 no . . O6 H32B 2.5520 no . . O6 H32C 3.3378 no . . O6 H38 3.4156 no . . O7 H22 3.0397 no . . O7 H30A 3.2922 no . . O7 H30B 2.5726 no . . O7 H30C 2.7265 no . . O7 H31A 2.4875 no . . O7 H31B 3.1991 no . . O7 H31C 2.4944 no . . O7 H32A 3.2824 no . . O7 H32B 2.7631 no . . O7 H32C 2.5348 no . . O7 H34 3.2846 no . . O8 H22 3.4103 no . . O8 H26A 2.5235 no . . O8 H26B 2.9014 no . . O8 H30B 3.2364 no . . C1 H5B 3.3686 no . . C1 H6A 3.3780 no . . C1 H6B 2.9477 no . . C1 H18 2.9860 no . . C2 H6B 2.9656 no . . C2 H14 2.6719 no . . C2 H18 2.6864 no . . C2 H19A 3.3887 no . . C2 H19B 2.7199 no . . C3 H5A 2.7493 no . . C3 H5B 3.3658 no . . C3 H6B 2.8595 no . . C3 H18 2.8556 no . . C3 H20A 2.7200 no . . C3 H20B 3.3871 no . . C3 H20C 2.8140 no . . C4 H2 3.1297 no . . C4 H6A 3.3498 no . . C4 H6B 2.9158 no . . C4 H18 3.1771 no . . C4 H19A 2.7328 no . . C4 H19B 3.3908 no . . C5 H2 3.5875 no . . C5 H19A 3.4228 no . . C5 H20A 3.3666 no . . C5 H20B 2.7134 no . . C5 H20C 2.7354 no . . C6 H2 3.0034 no . . C7 H2 2.6061 no . . C7 H5A 3.3512 no . . C7 H5B 2.9274 no . . C8 H2 3.0964 no . . C8 H10B 3.2509 no . . C8 H10C 2.7618 no . . C8 H12B 2.9151 no . . C8 H12C 2.9956 no . . C8 H18 3.1885 no . . C10 H11A 2.6957 no . . C10 H11B 2.7149 no . . C10 H11C 3.3485 no . . C10 H12A 2.8618 no . . C10 H12B 2.6068 no . . C10 H12C 3.3449 no . . C11 H10A 2.7392 no . . C11 H10B 2.6733 no . . C11 H10C 3.3471 no . . C11 H12A 2.6103 no . . C11 H12B 3.3366 no . . C11 H12C 2.7895 no . . C12 H10A 2.7252 no . . C12 H10B 3.3671 no . . C12 H10C 2.7180 no . . C12 H11A 3.3478 no . . C12 H11B 2.7261 no . . C12 H11C 2.6581 no . . C13 H12C 3.2163 no . . C13 H15 3.2807 no . . C13 H17 3.2826 no . . C13 H19B 3.0506 no . . C14 H2 2.5833 no . . C14 H11C 3.3022 no . . C14 H12C 3.1087 no . . C14 H18 3.2531 no . . C14 H19B 3.5770 no . . C15 H12C 3.0427 no . . C15 H17 3.2663 no . . C16 H12C 3.0517 no . . C16 H14 3.2416 no . . C16 H18 3.2479 no . . C17 H12C 3.1708 no . . C17 H15 3.2677 no . . C18 H2 3.3505 no . . C18 H12C 3.2434 no . . C18 H14 3.2541 no . . C19 H2 2.8377 no . . C19 H5A 3.1979 no . . C19 H6B 3.5685 no . . C19 H18 3.5341 no . . C19 H20A 3.1516 no . . C19 H20C 2.9380 no . . C20 H5A 2.7643 no . . C20 H5B 2.6779 no . . C20 H18 3.4306 no . . C20 H19A 2.8625 no . . C21 H25B 3.3551 no . . C21 H26A 3.3771 no . . C21 H26B 2.9410 no . . C21 H38 3.0473 no . . C22 H26B 2.9361 no . . C22 H34 2.6715 no . . C22 H38 2.6849 no . . C22 H39A 3.3924 no . . C22 H39B 2.7297 no . . C23 H25A 2.7414 no . . C23 H25B 3.3600 no . . C23 H26B 2.8386 no . . C23 H38 2.7849 no . . C23 H40A 2.7545 no . . C23 H40B 3.3886 no . . C23 H40C 2.7823 no . . C24 H22 3.1315 no . . C24 H26A 3.3577 no . . C24 H26B 2.9187 no . . C24 H38 3.1449 no . . C24 H39A 2.7229 no . . C24 H39B 3.3868 no . . C25 H22 3.5692 no . . C25 H39A 3.4154 no . . C25 H40A 3.3655 no . . C25 H40B 2.6829 no . . C25 H40C 2.7770 no . . C26 H22 2.9727 no . . C27 H22 2.5844 no . . C27 H25A 3.3574 no . . C27 H25B 2.9267 no . . C28 H22 3.1018 no . . C28 H30B 3.0780 no . . C28 H30C 2.7814 no . . C28 H32B 2.8984 no . . C28 H32C 3.1203 no . . C28 H38 3.3061 no . . C30 H31A 2.6713 no . . C30 H31B 2.7139 no . . C30 H31C 3.3414 no . . C30 H32A 2.8360 no . . C30 H32B 2.6491 no . . C30 H32C 3.3606 no . . C31 H30A 2.6773 no . . C31 H30B 2.7110 no . . C31 H30C 3.3401 no . . C31 H32A 2.6466 no . . C31 H32B 3.3403 no . . C31 H32C 2.7504 no . . C32 H30A 2.7984 no . . C32 H30B 3.3677 no . . C32 H30C 2.6787 no . . C32 H31A 3.3444 no . . C32 H31B 2.7263 no . . C32 H31C 2.6633 no . . C33 H32C 3.4263 no . . C33 H35 3.2730 no . . C33 H37 3.2734 no . . C33 H39B 3.0668 no . . C34 H22 2.5847 no . . C34 H31C 3.5595 no . . C34 H32C 3.0980 no . . C34 H38 3.2567 no . . C35 H32C 3.0421 no . . C35 H37 3.2622 no . . C36 H32C 3.3023 no . . C36 H34 3.2390 no . . C36 H38 3.2408 no . . C37 H35 3.2630 no . . C38 H22 3.3459 no . . C38 H34 3.2576 no . . C38 H40A 3.5677 no . . C39 H22 2.8501 no . . C39 H25A 3.1872 no . . C39 H26B 3.5475 no . . C39 H38 3.4065 no . . C39 H40A 3.2163 no . . C39 H40C 2.8935 no . . C40 H25A 2.7754 no . . C40 H25B 2.6822 no . . C40 H38 3.3598 no . . C40 H39A 2.8651 no . . H2 H6B 2.6280 no . . H2 H14 2.3579 no . . H2 H19B 2.8181 no . . H5A H6A 2.5058 no . . H5A H6B 2.2688 no . . H5A H19A 3.0651 no . . H5A H20B 3.0574 no . . H5A H20C 2.6071 no . . H5B H6A 2.2714 no . . H5B H6B 2.8518 no . . H5B H20A 3.5734 no . . H5B H20B 2.4912 no . . H5B H20C 2.9593 no . . H10A H11A 3.0323 no . . H10A H11B 2.5811 no . . H10A H12A 2.7198 no . . H10A H12B 2.8245 no . . H10B H11A 2.4895 no . . H10B H11B 2.9619 no . . H10B H11C 3.5655 no . . H10B H12B 3.5265 no . . H10C H11A 3.5684 no . . H10C H12A 3.2002 no . . H10C H12B 2.4388 no . . H10C H12C 3.5168 no . . H11A H12A 3.5380 no . . H11B H12A 2.4733 no . . H11B H12B 3.5504 no . . H11B H12C 3.1621 no . . H11C H12A 2.7922 no . . H11C H12B 3.5877 no . . H11C H12C 2.5924 no . . H11C H14 3.0690 no . . H12C H15 3.5270 no . . H14 H15 2.3472 no . . H17 H18 2.3413 no . . H18 H20A 2.7850 no . . H19A H20A 3.0121 no . . H19A H20C 2.4346 no . . H22 H26B 2.5911 no . . H22 H34 2.3635 no . . H22 H39B 2.8346 no . . H25A H26A 2.5006 no . . H25A H26B 2.2699 no . . H25A H39A 3.0598 no . . H25A H40B 3.0179 no . . H25A H40C 2.6611 no . . H25B H26A 2.2718 no . . H25B H26B 2.8519 no . . H25B H40A 3.5580 no . . H25B H40B 2.4592 no . . H25B H40C 3.0176 no . . H30A H31A 2.9256 no . . H30A H31B 2.5239 no . . H30A H31C 3.5815 no . . H30A H32A 2.7501 no . . H30A H32B 2.9825 no . . H30B H31A 2.5144 no . . H30B H31B 3.0400 no . . H30B H31C 3.5855 no . . H30B H32B 3.5278 no . . H30C H31A 3.5738 no . . H30C H31B 3.5885 no . . H30C H32A 3.0853 no . . H30C H32B 2.4191 no . . H30C H32C 3.5224 no . . H31A H32A 3.5635 no . . H31B H32A 2.5058 no . . H31B H32B 3.5768 no . . H31B H32C 3.1084 no . . H31C H32A 2.8582 no . . H31C H32B 3.5815 no . . H31C H32C 2.5497 no . . H31C H34 3.1875 no . . H32C H34 3.4530 no . . H32C H35 3.3745 no . . H34 H35 2.3426 no . . H37 H38 2.3369 no . . H38 H40A 2.6945 no . . H39A H40A 3.0858 no . . H39A H40C 2.3897 no . . Br1 H11B 3.2265 no . 2_545 Br1 H15 3.5394 no . 1_545 Br1 H37 3.1758 no . 2_655 Br2 H31B 3.4817 no . 2_645 Br2 H31C 2.7974 no . 2_645 Br2 H32A 3.5667 no . 2_655 Br2 H32C 3.5206 no . 2_645 Br2 H35 3.1565 no . 2_645 O1 H6B 2.5550 no . 1_545 O1 H26A 3.3575 no . 2_646 O2 H2 2.4322 no . 1_545 O2 H6B 2.6194 no . 1_545 O3 H12B 3.4473 no . 1_565 O4 H26A 3.2490 no . 2_646 O4 H39A 2.6041 no . 1_455 O4 H40C 2.4080 no . 1_455 O5 H6A 3.2069 no . 2_646 O5 H26B 2.5146 no . 1_545 O6 H5B 3.0438 no . 2_646 O6 H22 2.5089 no . 1_545 O6 H26B 2.7931 no . 1_545 O8 H5A 2.7061 no . 2_646 O8 H5B 3.4667 no . 2_646 O8 H5B 2.6700 no . 2_656 O8 H6A 2.8630 no . 2_646 O8 H6B 3.1402 no . 2_646 O8 H20B 2.5390 no . 2_656 C1 H6B 3.5108 no . 1_545 C5 H26A 3.3057 no . 2_646 C6 H25B 3.5951 no . 2_656 C6 H26A 3.3404 no . 2_646 C7 H26A 3.1779 no . 2_646 C7 H40C 3.4693 no . 1_455 C8 H2 3.3691 no . 1_545 C8 H6B 3.3842 no . 1_545 C10 H11A 3.4551 no . 1_545 C10 H39B 3.2899 no . 1_445 C10 H40A 3.3008 no . 1_455 C11 H12A 3.5167 no . 1_565 C11 H12A 3.2764 no . 2_555 C11 H12B 3.0995 no . 1_565 C12 H11A 3.3570 no . 1_545 C12 H11B 3.5798 no . 2_545 C12 H11C 3.2344 no . 1_545 C12 H11C 3.4413 no . 2_545 C12 H14 3.1455 no . 1_545 C13 H17 3.5856 no . 1_565 C13 H31B 3.4250 no . . C14 H12B 3.4261 no . 1_565 C14 H17 2.9391 no . 1_565 C15 H17 3.4770 no . 1_565 C16 H14 3.5873 no . 1_545 C16 H31B 3.4521 no . . C17 H14 2.9395 no . 1_545 C17 H19B 3.3152 no . 1_545 C17 H30A 3.5856 no . . C17 H31B 3.0597 no . . C17 H32A 3.3288 no . . C18 H2 3.4695 no . 1_545 C18 H14 3.4905 no . 1_545 C18 H19B 3.1700 no . 1_545 C18 H30A 3.3500 no . . C18 H31B 3.0321 no . . C19 H18 3.0894 no . 1_565 C19 H20A 3.1125 no . 1_565 C19 H30A 3.1101 no . 1_565 C19 H31A 3.0075 no . . C19 H31B 3.3287 no . . C21 H6A 3.5492 no . 2_646 C21 H26B 3.5639 no . 1_545 C23 H10B 3.5194 no . 1_655 C24 H26B 3.5927 no . 1_545 C25 H6A 3.2754 no . 2_646 C25 H40B 2.9295 no . 2_756 C26 H5B 3.0873 no . 2_656 C26 H6A 3.1568 no . 2_646 C27 H5A 3.5186 no . 2_646 C27 H5B 3.1603 no . 2_656 C27 H6A 2.8490 no . 2_646 C28 H5B 3.5038 no . 2_646 C28 H22 3.4489 no . 1_545 C28 H26B 3.5096 no . 1_545 C30 H5A 3.5270 no . 2_646 C30 H19B 3.3816 no . 1_545 C30 H20A 3.3907 no . . C30 H31A 3.3229 no . 1_545 C31 H19B 3.2925 no . . C31 H30C 3.5793 no . 1_565 C31 H32A 3.5850 no . 1_565 C31 H32B 3.1088 no . 1_565 C32 H31A 3.4960 no . 1_545 C32 H31C 3.1712 no . 1_545 C32 H34 3.5233 no . 1_545 C34 H37 3.0589 no . 1_565 C35 H37 3.5592 no . 1_565 C37 H34 3.0609 no . 1_545 C37 H39B 3.5070 no . 1_545 C38 H10B 3.5453 no . 1_655 C38 H22 3.4955 no . 1_545 C38 H34 3.5702 no . 1_545 C38 H39B 3.3438 no . 1_545 C39 H10B 3.0058 no . 1_655 C39 H10C 3.2585 no . 1_665 C39 H38 3.2584 no . 1_565 C39 H40A 3.0012 no . 1_565 C40 H10B 3.3606 no . 1_655 C40 H25A 3.2135 no . 2_746 C40 H25B 3.3140 no . 2_746 C40 H26B 3.5376 no . 1_545 H2 O2 2.4322 no . 1_565 H2 C8 3.3691 no . 1_565 H2 C18 3.4695 no . 1_565 H2 H12B 3.1550 no . 1_565 H2 H17 3.5813 no . 1_565 H2 H18 2.9941 no . 1_565 H5A O8 2.7061 no . 2_656 H5A C27 3.5186 no . 2_656 H5A C30 3.5270 no . 2_656 H5A H20A 3.5947 no . 1_565 H5A H20B 2.9256 no . 1_565 H5A H30B 2.8503 no . 2_656 H5A H30C 3.3125 no . 2_656 H5B O6 3.0438 no . 2_656 H5B O8 2.6700 no . 2_646 H5B O8 3.4667 no . 2_656 H5B C26 3.0873 no . 2_646 H5B C27 3.1603 no . 2_646 H5B C28 3.5038 no . 2_656 H5B H26A 2.6092 no . 2_646 H5B H26B 3.0507 no . 2_646 H5B H30B 3.5545 no . 2_656 H5B H30C 3.2602 no . 2_656 H6A O5 3.2069 no . 2_656 H6A O8 2.8630 no . 2_656 H6A C21 3.5492 no . 2_656 H6A C25 3.2754 no . 2_656 H6A C26 3.1568 no . 2_656 H6A C27 2.8490 no . 2_656 H6A H25B 2.6807 no . 2_656 H6A H26A 3.1090 no . 2_646 H6A H26A 2.9623 no . 2_656 H6A H26B 3.3874 no . 2_646 H6B O1 2.5550 no . 1_565 H6B O2 2.6194 no . 1_565 H6B O8 3.1402 no . 2_656 H6B C1 3.5108 no . 1_565 H6B C8 3.3842 no . 1_565 H6B H20B 3.3382 no . 1_565 H6B H26A 3.3074 no . 2_656 H10A H11A 3.0364 no . 1_545 H10A H15 3.1363 no . 2_545 H10A H37 3.3716 no . 1_455 H10A H38 3.4165 no . 1_455 H10A H39B 2.9838 no . 1_445 H10B C23 3.5194 no . 1_455 H10B C38 3.5453 no . 1_455 H10B C39 3.0058 no . 1_455 H10B C40 3.3606 no . 1_455 H10B H38 3.0971 no . 1_455 H10B H39A 2.7948 no . 1_455 H10B H39B 3.4209 no . 1_445 H10B H39B 3.3010 no . 1_455 H10B H40A 2.7421 no . 1_455 H10B H40C 3.1823 no . 1_455 H10C C39 3.2585 no . 1_445 H10C H11A 3.0807 no . 1_545 H10C H39A 2.8920 no . 1_445 H10C H39B 2.9397 no . 1_445 H10C H40A 3.0057 no . 1_455 H11A C10 3.4551 no . 1_565 H11A C12 3.3570 no . 1_565 H11A H10A 3.0364 no . 1_565 H11A H10C 3.0807 no . 1_565 H11A H12A 3.2020 no . 1_565 H11A H12B 2.7135 no . 1_565 H11A H39A 3.4505 no . 1_455 H11A H39B 3.4281 no . 1_455 H11B Br1 3.2265 no . 2_555 H11B C12 3.5798 no . 2_555 H11B H12A 3.0507 no . 2_555 H11B H12C 3.2988 no . 2_555 H11B H15 2.9823 no . 2_545 H11C C12 3.2344 no . 1_565 H11C C12 3.4413 no . 2_555 H11C H12A 2.9774 no . 1_565 H11C H12A 2.6215 no . 2_555 H11C H12B 2.6194 no . 1_565 H11C H12C 3.4313 no . 2_555 H12A C11 3.5167 no . 1_545 H12A C11 3.2764 no . 2_545 H12A H11A 3.2020 no . 1_545 H12A H11B 3.0507 no . 2_545 H12A H11C 2.9774 no . 1_545 H12A H11C 2.6215 no . 2_545 H12A H14 3.5424 no . 1_545 H12A H15 3.3265 no . 2_545 H12B O3 3.4473 no . 1_545 H12B C11 3.0995 no . 1_545 H12B C14 3.4261 no . 1_545 H12B H2 3.1550 no . 1_545 H12B H11A 2.7135 no . 1_545 H12B H11C 2.6194 no . 1_545 H12B H14 2.5999 no . 1_545 H12C H11B 3.2988 no . 2_545 H12C H11C 3.4313 no . 2_545 H12C H14 2.8812 no . 1_545 H14 C12 3.1455 no . 1_565 H14 C16 3.5873 no . 1_565 H14 C17 2.9395 no . 1_565 H14 C18 3.4905 no . 1_565 H14 H12A 3.5424 no . 1_565 H14 H12B 2.5999 no . 1_565 H14 H12C 2.8812 no . 1_565 H14 H17 2.6289 no . 1_565 H14 H18 3.5870 no . 1_565 H15 Br1 3.5394 no . 1_565 H15 H10A 3.1363 no . 2_555 H15 H11B 2.9823 no . 2_555 H15 H12A 3.3265 no . 2_555 H15 H17 3.5639 no . 1_565 H17 C13 3.5856 no . 1_545 H17 C14 2.9391 no . 1_545 H17 C15 3.4770 no . 1_545 H17 H2 3.5813 no . 1_545 H17 H14 2.6289 no . 1_545 H17 H15 3.5639 no . 1_545 H17 H19B 2.7830 no . 1_545 H17 H30A 3.3615 no . . H17 H31B 3.3540 no . . H17 H32A 2.9359 no . . H18 C19 3.0894 no . 1_545 H18 H2 2.9941 no . 1_545 H18 H14 3.5870 no . 1_545 H18 H19B 2.4656 no . 1_545 H18 H30A 2.9079 no . . H18 H31B 3.3036 no . . H19A H20A 2.9698 no . 1_565 H19A H20B 3.4971 no . 2_656 H19A H20C 3.1104 no . 2_656 H19A H30A 3.0456 no . 1_565 H19A H30B 3.4085 no . . H19A H30C 3.4103 no . 1_565 H19A H31A 2.9490 no . . H19B C17 3.3152 no . 1_565 H19B C18 3.1700 no . 1_565 H19B C30 3.3816 no . 1_565 H19B C31 3.2925 no . . H19B H17 2.7830 no . 1_565 H19B H18 2.4656 no . 1_565 H19B H20A 3.1328 no . 1_565 H19B H30A 2.5272 no . 1_565 H19B H30C 3.4319 no . 1_565 H19B H31A 2.7174 no . . H19B H31B 2.9956 no . . H20A C19 3.1125 no . 1_545 H20A C30 3.3907 no . . H20A H5A 3.5947 no . 1_545 H20A H19A 2.9698 no . 1_545 H20A H19B 3.1328 no . 1_545 H20A H20C 3.4784 no . 2_646 H20A H30A 2.8241 no . . H20A H30B 3.0851 no . . H20B O8 2.5390 no . 2_646 H20B H5A 2.9256 no . 1_545 H20B H6B 3.3382 no . 1_545 H20B H19A 3.4971 no . 2_646 H20B H30B 3.5530 no . 2_646 H20B H30C 3.5396 no . 2_656 H20C H19A 3.1104 no . 2_646 H20C H20A 3.4784 no . 2_656 H20C H30B 3.5062 no . . H20C H30B 3.4527 no . 2_656 H20C H30C 3.4656 no . 2_656 H22 O6 2.5089 no . 1_565 H22 C28 3.4489 no . 1_565 H22 C38 3.4955 no . 1_565 H22 H32B 3.5291 no . 1_565 H22 H38 3.0349 no . 1_565 H25A C40 3.2135 no . 2_756 H25A H25B 3.0471 no . 2_756 H25A H40A 3.4491 no . 1_565 H25A H40B 2.8937 no . 1_565 H25A H40B 2.4229 no . 2_756 H25A H40C 3.1997 no . 2_756 H25B C6 3.5951 no . 2_646 H25B C40 3.3140 no . 2_756 H25B H6A 2.6807 no . 2_646 H25B H25A 3.0471 no . 2_746 H25B H40B 2.5529 no . 2_756 H25B H40C 3.3162 no . 2_756 H26A O1 3.3575 no . 2_656 H26A O4 3.2490 no . 2_656 H26A C5 3.3057 no . 2_656 H26A C6 3.3404 no . 2_656 H26A C7 3.1779 no . 2_656 H26A H5B 2.6092 no . 2_656 H26A H6A 2.9623 no . 2_646 H26A H6A 3.1090 no . 2_656 H26A H6B 3.3074 no . 2_646 H26A H40C 3.3745 no . 2_756 H26B O5 2.5146 no . 1_565 H26B O6 2.7931 no . 1_565 H26B C21 3.5639 no . 1_565 H26B C24 3.5927 no . 1_565 H26B C28 3.5096 no . 1_565 H26B C40 3.5376 no . 1_565 H26B H5B 3.0507 no . 2_656 H26B H6A 3.3874 no . 2_656 H26B H40A 3.4090 no . 1_565 H26B H40B 3.1294 no . 1_565 H30A C17 3.5856 no . . H30A C18 3.3500 no . . H30A C19 3.1101 no . 1_545 H30A H17 3.3615 no . . H30A H18 2.9079 no . . H30A H19A 3.0456 no . 1_545 H30A H19B 2.5272 no . 1_545 H30A H20A 2.8241 no . . H30A H31A 3.1164 no . 1_545 H30B H5A 2.8503 no . 2_646 H30B H5B 3.5545 no . 2_646 H30B H19A 3.4085 no . . H30B H20A 3.0851 no . . H30B H20B 3.5530 no . 2_656 H30B H20C 3.5062 no . . H30B H20C 3.4527 no . 2_646 H30C C31 3.5793 no . 1_545 H30C H5A 3.3125 no . 2_646 H30C H5B 3.2602 no . 2_646 H30C H19A 3.4103 no . 1_545 H30C H19B 3.4319 no . 1_545 H30C H20B 3.5396 no . 2_646 H30C H20C 3.4656 no . 2_646 H30C H31A 2.7171 no . 1_545 H31A C19 3.0075 no . . H31A C30 3.3229 no . 1_565 H31A C32 3.4960 no . 1_565 H31A H19A 2.9490 no . . H31A H19B 2.7174 no . . H31A H30A 3.1164 no . 1_565 H31A H30C 2.7171 no . 1_565 H31A H32A 3.3914 no . 1_565 H31A H32B 2.8535 no . 1_565 H31B Br2 3.4817 no . 2_655 H31B C13 3.4250 no . . H31B C16 3.4521 no . . H31B C17 3.0597 no . . H31B C18 3.0321 no . . H31B C19 3.3287 no . . H31B H17 3.3540 no . . H31B H18 3.3036 no . . H31B H19B 2.9956 no . . H31C Br2 2.7974 no . 2_655 H31C C32 3.1712 no . 1_565 H31C H32A 2.9830 no . 1_565 H31C H32B 2.4930 no . 1_565 H32A Br2 3.5667 no . 2_645 H32A C17 3.3288 no . . H32A C31 3.5850 no . 1_545 H32A H17 2.9359 no . . H32A H31A 3.3914 no . 1_545 H32A H31C 2.9830 no . 1_545 H32B C31 3.1088 no . 1_545 H32B H22 3.5291 no . 1_545 H32B H31A 2.8535 no . 1_545 H32B H31C 2.4930 no . 1_545 H32B H34 2.8059 no . 1_545 H32C Br2 3.5206 no . 2_655 H32C H34 3.3872 no . 1_545 H32C H35 3.5885 no . 2_645 H34 C32 3.5233 no . 1_565 H34 C37 3.0609 no . 1_565 H34 C38 3.5702 no . 1_565 H34 H32B 2.8059 no . 1_565 H34 H32C 3.3872 no . 1_565 H34 H37 2.7943 no . 1_565 H35 Br2 3.1565 no . 2_655 H35 H32C 3.5885 no . 2_655 H37 Br1 3.1758 no . 2_645 H37 C34 3.0589 no . 1_545 H37 C35 3.5592 no . 1_545 H37 H10A 3.3716 no . 1_655 H37 H34 2.7943 no . 1_545 H37 H39B 2.9681 no . 1_545 H38 C39 3.2584 no . 1_545 H38 H10A 3.4165 no . 1_655 H38 H10B 3.0971 no . 1_655 H38 H22 3.0349 no . 1_545 H38 H39B 2.6181 no . 1_545 H39A O4 2.6041 no . 1_655 H39A H10B 2.7948 no . 1_655 H39A H10C 2.8920 no . 1_665 H39A H11A 3.4505 no . 1_655 H39A H40A 2.9733 no . 1_565 H39B C10 3.2899 no . 1_665 H39B C37 3.5070 no . 1_565 H39B C38 3.3438 no . 1_565 H39B H10A 2.9838 no . 1_665 H39B H10B 3.3010 no . 1_655 H39B H10B 3.4209 no . 1_665 H39B H10C 2.9397 no . 1_665 H39B H11A 3.4281 no . 1_655 H39B H37 2.9681 no . 1_565 H39B H38 2.6181 no . 1_565 H39B H40A 3.0049 no . 1_565 H40A C10 3.3008 no . 1_655 H40A C39 3.0012 no . 1_545 H40A H10B 2.7421 no . 1_655 H40A H10C 3.0057 no . 1_655 H40A H25A 3.4491 no . 1_545 H40A H26B 3.4090 no . 1_545 H40A H39A 2.9733 no . 1_545 H40A H39B 3.0049 no . 1_545 H40B C25 2.9295 no . 2_746 H40B H25A 2.8937 no . 1_545 H40B H25A 2.4229 no . 2_746 H40B H25B 2.5529 no . 2_746 H40B H26B 3.1294 no . 1_545 H40C O4 2.4080 no . 1_655 H40C C7 3.4693 no . 1_655 H40C H10B 3.1823 no . 1_655 H40C H25A 3.1997 no . 2_746 H40C H25B 3.3162 no . 2_746 H40C H26A 3.3745 no . 2_746 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 934102'