# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Neri, Placido' _publ_contact_author_email neri@unisa.it _publ_section_title ; Solid-State Assembly of Calixcyclitol Derivatives ; loop_ _publ_author_name C.Gaeta F.Troisi R.Spagna M.Camalli G.Campi P.Neri data_1 _database_code_depnum_ccdc_archive 'CCDC 631117' #TrackingRef 'Calix4-2_C54H82O10.cif' _audit_creation_date ? _audit_creation_method ? _audit_update_record ? _iucr_compatibility_tag ? # TEXT ################################################### _publ_section_abstract ; ; _publ_section_comment ; ; _publ_section_exptl_prep ; ; _publ_section_exptl_refinement ; In the final cycles of refinement we restrained the following bond lengths distances 1) C52-C53 2) C152-C153 3) C146-C145 4) C146-C147 5) C149-C148 6) C149-C150 to 1.50 Angstrom, in order to avoid them to assume rather short unrealistic values due to the quality of data. ; _publ_section_acknowledgements ; ; _publ_section_references ; ; _publ_section_figure_captions ; ; _publ_section_table_legends ; ; # DATA SECTION OF BLOCK ################################## _chemical_name_systematic ; ; _chemical_compound_source ; ; _chemical_formula_iupac ? _chemical_formula_analytical ? _chemical_formula_sum 'C54 H82 O10' _chemical_formula_moiety 'C53 H75 O7, C H3 O, 2(O H2),' _chemical_formula_structural ? _chemical_formula_weight 887.16 _chemical_melting_point ? _computing_data_collection ; MSC/AFC DiffractometerControl Software (MSC,1988) ; _computing_cell_refinement ; MSC/AFC DiffractometerControl Software (MSC,1988) ; _computing_data_reduction ;TEXSAN Process (MSC,1985) ; _computing_structure_solution ; SIR2008 (part of IL MILIONE structure determination and refinement package) Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R.: J. Appl. Crystallogr. 40, 609-613 (2007) ; _computing_structure_refinement ; SIR2008 (part of IL MILIONE structure determination and refinement package) Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R.: J. Appl. Crystallogr. 40, 609-613 (2007) ; _computing_molecular_graphics ; SIR2008 (part of IL MILIONE structure determination and refinement package) Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R.: J. Appl. Crystallogr. 40, 609-613 (2007) ; _computing_publication_material ; SIR2008 (part of IL MILIONE structure determination and refinement package) Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R.: J. Appl. Crystallogr. 40, 609-613 (2007) ; _cell_length_a 12.475(2) _cell_length_b 19.304(3) _cell_length_c 46.775(5) _cell_angle_alpha 90.00 _cell_angle_beta 94.83(3) _cell_angle_gamma 90.00 _cell_volume 11224(3) _cell_formula_units_Z 8 _cell_measurement_radiation CuK\a _cell_measurement_wavelength 1.54178 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 15.00 _cell_measurement_theta_max 30.00 _cell_measurement_temperature 293 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.050 _exptl_crystal_F_000 3856 _exptl_absorpt_coefficient_mu 0.566 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 0.8200 _exptl_absorpt_correction_T_max 0.8930 _diffrn_ambient_temperature 293 _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source ? _diffrn_radiation_monochromator ? _diffrn_radiation_detector ? _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 12374 _diffrn_reflns_av_R_equivalents 0.105 _diffrn_reflns_av_unetI/netI 4.529 _diffrn_reflns_reduction_process ? _diffrn_reflns_theta_min 2.97 _diffrn_reflns_theta_max 62.14 _diffrn_reflns_theta_full 62.14 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 53 _diffrn_reflns_limit_l_min -53 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'H ' 656 'hydrogen ' 0.0000 0.0000 ' Int. Tab. C, 4.2.6.8, 6.1.1.4' 'C ' 432 'carbon ' 0.0181 0.0091 ' Int. Tab. C, 4.2.6.8, 6.1.1.4' 'O ' 80 'oxygen ' 0.0492 0.0322 ' Int. Tab. C, 4.2.6.8, 6.1.1.4' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _reflns_number_total 11904 _reflns_number_gt 8135 _reflns_threshold_expression ' F >3.0 \s(F) ' _reflns_limit_h_max 12 _reflns_limit_h_min 0 _reflns_limit_k_max 22 _reflns_limit_k_min 0 _reflns_limit_l_max 53 _reflns_limit_l_min -53 _reflns_d_resolution_high 0.874 _reflns_d_resolution_low 14.866 _refine_ls_structure_factor_coef F _refine_ls_extinction_method none _refine_ls_extinction_expression ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? _refine_ls_abs_structure_details ; ; _refine_ls_matrix_type Full _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/(6.8077+0.3341*F+0.0084*F^2^) ; _refine_ls_number_reflns 8135 _refine_ls_number_parameters 1123 _refine_ls_number_restraints 6 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.085 _refine_ls_R_factor_gt 0.085 _refine_ls_wR_factor_all 0.139 _refine_ls_wR_factor_gt 0.139 _refine_ls_goodness_of_fit_all 0.952 _refine_ls_goodness_of_fit_gt 0.952 _refine_ls_shift/su_max 0.043 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 0.35 _refine_diff_density_min -0.32 _refine_diff_density_rms 0.04 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_refinement_flags O1 0.7711(3) 0.1191(2) 0.3405(1) 1.000 0.090(2) uani o 4 . O2 0.5727(3) 0.0247(2) 0.3450(1) 1.000 0.085(1) uani o 4 . O3 0.6218(4) -0.1287(2) 0.3229(1) 1.000 0.100(2) uani o 4 . O4 0.8865(5) -0.1268(3) 0.2779(1) 1.000 0.141(3) uani o 4 . O5 0.9558(5) -0.0119(3) 0.2667(1) 1.000 0.126(2) uani o 4 . O6 1.0041(4) 0.0845(2) 0.3013(1) 1.000 0.125(2) uani o 4 . O7 0.9810(3) -0.0641(2) 0.3490(1) 1.000 0.098(2) uani o 4 . O101 0.9753(4) -0.6264(2) 0.3736(1) 1.000 0.109(2) uani o 4 . O102 0.9042(3) -0.5623(2) 0.4315(1) 1.000 0.094(2) uani o 4 . O103 0.9557(4) -0.4076(3) 0.4313(1) 1.000 0.110(2) uani o 4 . O104 1.1292(4) -0.3206(3) 0.3712(1) 1.000 0.131(2) uani o 4 . O105 1.2230(4) -0.4149(3) 0.3466(1) 1.000 0.129(2) uani o 4 . O106 1.1450(5) -0.5190(3) 0.3222(1) 1.000 0.143(3) uani o 4 . O107 0.9064(3) -0.4155(2) 0.3347(1) 1.000 0.103(2) uani o 4 . O202 1.165(1) -0.150(1) 0.3961(3) 1.000 0.39(1) uani o 4 . O203 0.7695(9) -0.3481(5) 0.2974(2) 1.000 0.235(5) uani o 4 . O301 0.806(2) -0.122(1) 0.2166(6) 1.000 0.54(2) uiso o 4 . O302 0.826(1) -0.2539(5) 0.2537(4) 1.000 0.34(1) uani o 4 . O303 0.217(2) 0.159(1) 0.3272(7) 1.000 0.54(1) uiso o 4 . O304 1.153(3) 0.197(2) 0.2924(8) 1.000 0.65(2) uiso o 4 . C1 0.7936(6) 0.1082(3) 0.3700(1) 1.000 0.085(2) uani c 4 . C2 0.8912(5) 0.0830(3) 0.3815(1) 1.000 0.087(3) uani c 4 . C3 0.9141(6) 0.0816(3) 0.4107(1) 1.000 0.100(3) uani c 4 . C4 0.8400(5) 0.1043(3) 0.4290(1) 1.000 0.084(2) uani c 4 . C5 0.7384(6) 0.1262(3) 0.4174(1) 1.000 0.088(3) uani c 4 . C6 0.7152(5) 0.1286(3) 0.3879(1) 1.000 0.075(2) uani c 4 . C7 0.8768(7) 0.1157(3) 0.4614(1) 1.000 0.107(3) uani c 4 . C8 0.942(1) 0.1825(5) 0.4642(2) 1.000 0.183(6) uani c 4 . C9 0.7819(9) 0.1177(7) 0.4788(2) 1.000 0.192(6) uani c 4 . C10 0.9527(8) 0.0568(4) 0.4723(2) 1.000 0.155(4) uani c 4 . C11 0.5999(5) 0.1488(3) 0.3769(1) 1.000 0.091(2) uani c 4 . C12 0.5213(4) 0.0935(3) 0.3837(1) 1.000 0.077(2) uani c 4 . C13 0.4643(5) 0.1003(4) 0.4077(2) 1.000 0.102(3) uani c 4 . C14 0.4039(6) 0.0457(5) 0.4169(2) 1.000 0.115(3) uani c 4 . C15 0.4037(6) -0.0169(4) 0.4025(2) 1.000 0.108(3) uani c 4 . C16 0.4588(5) -0.0237(3) 0.3783(1) 1.000 0.092(3) uani c 4 . C17 0.5165(5) 0.0305(3) 0.3690(1) 1.000 0.082(2) uani c 4 . C18 0.3414(7) 0.0522(5) 0.4443(2) 1.000 0.127(4) uani c 4 . C19 0.281(1) 0.1216(7) 0.4438(3) 1.000 0.257(9) uani c 4 . C20 0.264(1) -0.0036(7) 0.4478(3) 1.000 0.29(1) uani c 4 . C21 0.421(1) 0.060(1) 0.4695(3) 1.000 0.27(1) uani c 4 . C22 0.4735(5) -0.0957(3) 0.3645(1) 1.000 0.099(3) uani c 4 . C23 0.5875(5) -0.1215(3) 0.3719(1) 1.000 0.086(2) uani c 4 . C24 0.6253(6) -0.1274(3) 0.4007(1) 1.000 0.095(3) uani c 4 . C25 0.7315(6) -0.1436(3) 0.4085(1) 1.000 0.086(2) uani c 4 . C26 0.8006(5) -0.1539(3) 0.3871(1) 1.000 0.092(3) uani c 4 . C27 0.7643(6) -0.1478(3) 0.3586(1) 1.000 0.087(3) uani c 4 . C28 0.6582(5) -0.1329(3) 0.3511(1) 1.000 0.082(2) uani c 4 . C29 0.7692(7) -0.1492(4) 0.4406(2) 1.000 0.115(3) uani c 4 . C30 0.729(1) -0.0890(6) 0.4578(2) 1.000 0.207(6) uani c 4 . C31 0.733(1) -0.2173(5) 0.4530(2) 1.000 0.198(6) uani c 4 . C32 0.8911(9) -0.1467(7) 0.4457(2) 1.000 0.196(7) uani c 4 . C33 0.8418(5) -0.1553(3) 0.3360(1) 1.000 0.097(3) uani c 4 . C34 0.9007(4) -0.0907(3) 0.3272(1) 1.000 0.081(2) uani c 4 . C35 0.9588(6) -0.1037(3) 0.3009(1) 1.000 0.100(3) uani c 4 . C36 1.0209(5) -0.0394(3) 0.2907(1) 1.000 0.097(3) uani c 4 . C37 1.0317(6) 0.0187(3) 0.3155(2) 1.000 0.105(3) uani c 4 . C38 0.9554(5) 0.0061(3) 0.3378(1) 1.000 0.089(2) uani c 4 . C39 0.8466(5) -0.0188(3) 0.3269(1) 1.000 0.091(2) uani c 4 . C40 1.1334(7) -0.0576(4) 0.2813(2) 1.000 0.119(3) uani c 4 . C41 1.2071(7) -0.0834(5) 0.3066(2) 1.000 0.149(4) uani c 4 . C42 1.1208(8) -0.1133(5) 0.2577(2) 1.000 0.158(5) uani c 4 . C43 1.1846(8) 0.0071(5) 0.2681(2) 1.000 0.161(5) uani c 4 . C44 0.9769(5) 0.0617(4) 0.3614(2) 1.000 0.111(3) uani c 4 . C45 0.8008(7) 0.1858(3) 0.3310(1) 1.000 0.116(3) uani c 4 . C46 0.7659(7) 0.1919(4) 0.2999(2) 1.000 0.132(4) uani c 4 . C47 0.800(1) 0.2589(5) 0.2872(2) 1.000 0.176(6) uani c 4 . C48 0.5118(6) 0.0439(5) 0.3190(1) 1.000 0.115(3) uani c 4 . C49 0.5772(6) 0.0335(4) 0.2942(2) 1.000 0.114(3) uani c 4 . C50 0.5152(7) 0.0555(6) 0.2659(2) 1.000 0.158(5) uani c 4 . C51 0.5729(7) -0.1888(4) 0.3100(2) 1.000 0.130(4) uani c 4 . C52 0.538(1) -0.1736(6) 0.2802(2) 1.000 0.201(6) uani c 4 D C53 0.483(1) -0.2351(6) 0.2660(3) 1.000 0.28(1) uani c 4 D C101 0.8656(5) -0.6185(3) 0.3654(1) 1.000 0.089(3) uani c 4 . C102 0.8317(7) -0.5785(3) 0.3414(2) 1.000 0.102(3) uani c 4 . C103 0.7250(6) -0.5733(3) 0.3325(2) 1.000 0.099(3) uani c 4 . C104 0.6480(6) -0.6080(4) 0.3472(2) 1.000 0.108(3) uani c 4 . C105 0.6810(6) -0.6464(3) 0.3711(2) 1.000 0.097(3) uani c 4 . C106 0.7896(5) -0.6518(3) 0.3807(1) 1.000 0.087(2) uani c 4 . C107 0.5295(6) -0.6111(5) 0.3337(2) 1.000 0.126(4) uani c 4 . C108 0.511(1) -0.6824(7) 0.3203(4) 1.000 0.28(1) uani c 4 . C109 0.454(1) -0.607(1) 0.3569(3) 1.000 0.28(1) uani c 4 . C110 0.5047(9) -0.5579(9) 0.3107(4) 1.000 0.31(1) uani c 4 . C111 0.8207(6) -0.6873(3) 0.4083(1) 1.000 0.103(3) uani c 4 . C112 0.7717(6) -0.6500(3) 0.4334(1) 1.000 0.090(3) uani c 4 . C113 0.6798(6) -0.6739(4) 0.4445(1) 1.000 0.102(3) uani c 4 . C114 0.6256(5) -0.6337(4) 0.4634(2) 1.000 0.099(3) uani c 4 . C115 0.6678(6) -0.5690(4) 0.4709(2) 1.000 0.105(3) uani c 4 . C116 0.7601(5) -0.5444(3) 0.4604(1) 1.000 0.088(2) uani c 4 . C117 0.8121(5) -0.5864(3) 0.4421(1) 1.000 0.079(2) uani c 4 . C118 0.5226(6) -0.6629(4) 0.4756(2) 1.000 0.123(4) uani c 4 . C119 0.4418(7) -0.6829(7) 0.4519(3) 1.000 0.204(7) uani c 4 . C120 0.548(1) -0.7273(6) 0.4924(3) 1.000 0.247(9) uani c 4 . C121 0.4697(8) -0.6117(6) 0.4936(3) 1.000 0.181(6) uani c 4 . C122 0.7981(6) -0.4697(4) 0.4652(1) 1.000 0.104(3) uani c 4 . C123 0.7704(5) -0.4266(3) 0.4388(1) 1.000 0.082(2) uani c 4 . C124 0.6620(5) -0.4182(3) 0.4293(1) 1.000 0.090(3) uani c 4 . C125 0.6313(5) -0.3850(4) 0.4038(1) 1.000 0.098(3) uani c 4 . C126 0.7114(7) -0.3618(3) 0.3870(2) 1.000 0.105(3) uani c 4 . C127 0.8182(5) -0.3695(3) 0.3959(1) 1.000 0.087(3) uani c 4 . C128 0.8478(6) -0.4014(4) 0.4216(2) 1.000 0.100(3) uani c 4 . C129 0.5149(6) -0.3689(5) 0.3952(2) 1.000 0.132(4) uani c 4 . C130 0.494(1) -0.361(1) 0.3641(3) 1.000 0.31(1) uani c 4 . C131 0.4800(9) -0.3009(6) 0.4074(5) 1.000 0.33(2) uani c 4 . C132 0.4414(7) -0.4246(6) 0.4054(2) 1.000 0.183(6) uani c 4 . C133 0.9034(6) -0.3403(4) 0.3778(1) 1.000 0.109(3) uani c 4 . C134 0.9691(5) -0.3877(3) 0.3603(1) 1.000 0.093(3) uani c 4 . C135 1.0598(5) -0.3497(4) 0.3486(1) 1.000 0.102(3) uani c 4 . C136 1.1283(5) -0.3943(4) 0.3291(1) 1.000 0.103(3) uani c 4 . C137 1.0684(6) -0.4631(4) 0.3194(2) 1.000 0.111(3) uani c 4 . C138 0.9766(5) -0.4782(3) 0.3379(1) 1.000 0.094(3) uani c 4 . C139 0.9961(5) -0.4629(3) 0.3693(1) 1.000 0.094(3) uani c 4 . C140 1.1602(6) -0.3515(4) 0.3022(2) 1.000 0.113(3) uani c 4 . C141 1.2362(7) -0.3984(5) 0.2855(2) 1.000 0.143(4) uani c 4 . C142 1.2264(8) -0.2879(4) 0.3116(2) 1.000 0.162(5) uani c 4 . C143 1.0631(8) -0.3302(5) 0.2828(2) 1.000 0.157(5) uani c 4 . C144 0.9159(6) -0.5435(4) 0.3247(1) 1.000 0.112(3) uani c 4 . C145 1.0219(7) -0.6881(5) 0.3633(2) 1.000 0.155(5) uani c 4 D C146 1.1359(8) -0.6916(8) 0.3763(4) 1.000 0.28(1) uani c 4 D C147 1.170(4) -0.7661(9) 0.376(1) 1.000 0.73(4) uiso c 4 D C148 1.0001(6) -0.5828(6) 0.4495(2) 1.000 0.162(5) uani c 4 D C149 1.0935(6) -0.5535(6) 0.4353(2) 1.000 0.214(7) uani c 4 D C150 1.192(2) -0.578(2) 0.4527(4) 1.000 0.70(3) uani c 4 D C151 0.9898(7) -0.3528(5) 0.4509(3) 1.000 0.173(5) uani c 4 . C152 1.100(1) -0.3677(9) 0.4657(4) 1.000 0.263(7) uiso c 4 D C153 1.185(2) -0.336(2) 0.4491(7) 1.000 0.52(2) uiso c 4 D C202 1.1035(6) -0.1765(4) 0.3750(2) 1.000 0.114(3) uani c 4 . C203 0.683(1) -0.3859(7) 0.2956(3) 1.000 0.217(8) uani c 4 . H1 0.6848 0.1395 0.4299 1.000 0.114 uiso h 4 . H2 0.9827 0.0647 0.4186 1.000 0.130 uiso h 4 . H3 0.8948 0.2209 0.4669 1.000 0.238 uiso h 4 . H4 0.9941 0.1791 0.4804 1.000 0.238 uiso h 4 . H5 0.9775 0.1896 0.4470 1.000 0.238 uiso h 4 . H6 0.7658 0.0718 0.4852 1.000 0.249 uiso h 4 . H7 0.7981 0.1470 0.4952 1.000 0.249 uiso h 4 . H8 0.7209 0.1357 0.4673 1.000 0.249 uiso h 4 . H9 1.0256 0.0695 0.4697 1.000 0.201 uiso h 4 . H10 0.9456 0.0491 0.4923 1.000 0.201 uiso h 4 . H11 0.9345 0.0153 0.4617 1.000 0.201 uiso h 4 . H12 0.5812 0.1913 0.3858 1.000 0.118 uiso h 4 . H13 0.5967 0.1549 0.3564 1.000 0.118 uiso h 4 . H14 0.4667 0.1433 0.4180 1.000 0.132 uiso h 4 . H15 0.3652 -0.0557 0.4093 1.000 0.141 uiso h 4 . H16 0.2103 0.1153 0.4343 1.000 0.334 uiso h 4 . H17 0.2750 0.1373 0.4630 1.000 0.334 uiso h 4 . H18 0.3193 0.1553 0.4335 1.000 0.334 uiso h 4 . H19 0.2984 -0.0411 0.4585 1.000 0.380 uiso h 4 . H20 0.2057 0.0139 0.4578 1.000 0.380 uiso h 4 . H21 0.2371 -0.0200 0.4292 1.000 0.380 uiso h 4 . H22 0.4363 0.1082 0.4727 1.000 0.354 uiso h 4 . H23 0.3919 0.0406 0.4861 1.000 0.354 uiso h 4 . H24 0.4860 0.0362 0.4659 1.000 0.354 uiso h 4 . H25 0.4236 -0.1278 0.3717 1.000 0.129 uiso h 4 . H26 0.4604 -0.0918 0.3440 1.000 0.129 uiso h 4 . H27 0.5768 -0.1202 0.4153 1.000 0.124 uiso h 4 . H28 0.8746 -0.1653 0.3923 1.000 0.120 uiso h 4 . H29 0.6605 -0.1006 0.4644 1.000 0.269 uiso h 4 . H30 0.7796 -0.0799 0.4740 1.000 0.269 uiso h 4 . H31 0.7214 -0.0485 0.4458 1.000 0.269 uiso h 4 . H32 0.7869 -0.2520 0.4511 1.000 0.257 uiso h 4 . H33 0.7222 -0.2110 0.4730 1.000 0.257 uiso h 4 . H34 0.6666 -0.2318 0.4428 1.000 0.257 uiso h 4 . H35 0.9141 -0.0995 0.4484 1.000 0.254 uiso h 4 . H36 0.9137 -0.1731 0.4625 1.000 0.254 uiso h 4 . H37 0.9224 -0.1658 0.4293 1.000 0.254 uiso h 4 . H38 0.8960 -0.1875 0.3433 1.000 0.126 uiso h 4 . H39 0.8031 -0.1741 0.3191 1.000 0.126 uiso h 4 . H40 1.0109 -0.1389 0.3065 1.000 0.130 uiso h 4 . H41 1.1030 0.0182 0.3250 1.000 0.137 uiso h 4 . H42 0.8209 -0.0019 0.3082 1.000 0.118 uiso h 4 . H43 0.7917 -0.0134 0.3399 1.000 0.118 uiso h 4 . H44 1.2006 -0.1328 0.3081 1.000 0.194 uiso h 4 . H45 1.2802 -0.0716 0.3037 1.000 0.194 uiso h 4 . H46 1.1870 -0.0621 0.3239 1.000 0.194 uiso h 4 . H47 1.1112 -0.0914 0.2392 1.000 0.206 uiso h 4 . H48 1.1844 -0.1415 0.2587 1.000 0.206 uiso h 4 . H49 1.0592 -0.1415 0.2605 1.000 0.206 uiso h 4 . H50 1.2253 0.0324 0.2830 1.000 0.209 uiso h 4 . H51 1.2315 -0.0076 0.2540 1.000 0.209 uiso h 4 . H52 1.1289 0.0362 0.2593 1.000 0.209 uiso h 4 . H53 0.9936 0.1033 0.3514 1.000 0.144 uiso h 4 . H54 1.0388 0.0466 0.3733 1.000 0.144 uiso h 4 . H55 0.7658 0.2208 0.3415 1.000 0.151 uiso h 4 . H56 0.8774 0.1912 0.3340 1.000 0.151 uiso h 4 . H57 0.7973 0.1544 0.2899 1.000 0.171 uiso h 4 . H58 0.6889 0.1888 0.2973 1.000 0.171 uiso h 4 . H59 0.8696 0.2534 0.2802 1.000 0.228 uiso h 4 . H60 0.7489 0.2718 0.2716 1.000 0.228 uiso h 4 . H61 0.8032 0.2942 0.3017 1.000 0.228 uiso h 4 . H62 0.4483 0.0157 0.3165 1.000 0.150 uiso h 4 . H63 0.4920 0.0919 0.3200 1.000 0.150 uiso h 4 . H64 0.6416 0.0607 0.2971 1.000 0.148 uiso h 4 . H65 0.5954 -0.0147 0.2930 1.000 0.148 uiso h 4 . H66 0.5289 0.1035 0.2623 1.000 0.205 uiso h 4 . H67 0.5385 0.0281 0.2505 1.000 0.205 uiso h 4 . H68 0.4395 0.0488 0.2673 1.000 0.205 uiso h 4 . H69 0.6258 -0.2249 0.3104 1.000 0.169 uiso h 4 . H70 0.5131 -0.2033 0.3201 1.000 0.169 uiso h 4 . H71 0.4882 -0.1358 0.2798 1.000 0.261 uiso h 4 . H72 0.5990 -0.1610 0.2699 1.000 0.261 uiso h 4 . H73 0.4077 -0.2337 0.2686 1.000 0.363 uiso h 4 . H74 0.4929 -0.2339 0.2458 1.000 0.363 uiso h 4 . H75 0.5138 -0.2768 0.2743 1.000 0.363 uiso h 4 . H76 0.7026 -0.5455 0.3161 1.000 0.129 uiso h 4 . H77 0.6283 -0.6700 0.3813 1.000 0.126 uiso h 4 . H78 0.4856 -0.7135 0.3343 1.000 0.362 uiso h 4 . H79 0.4582 -0.6790 0.3043 1.000 0.362 uiso h 4 . H80 0.5773 -0.6997 0.3141 1.000 0.362 uiso h 4 . H81 0.4371 -0.5596 0.3603 1.000 0.360 uiso h 4 . H82 0.3894 -0.6320 0.3510 1.000 0.360 uiso h 4 . H83 0.4879 -0.6271 0.3742 1.000 0.360 uiso h 4 . H84 0.5193 -0.5769 0.2925 1.000 0.402 uiso h 4 . H85 0.4301 -0.5453 0.3102 1.000 0.402 uiso h 4 . H86 0.5488 -0.5177 0.3147 1.000 0.402 uiso h 4 . H87 0.7947 -0.7342 0.4072 1.000 0.134 uiso h 4 . H88 0.8976 -0.6872 0.4117 1.000 0.134 uiso h 4 . H89 0.6524 -0.7189 0.4390 1.000 0.132 uiso h 4 . H90 0.6314 -0.5406 0.4839 1.000 0.137 uiso h 4 . H91 0.4527 -0.7303 0.4466 1.000 0.266 uiso h 4 . H92 0.3707 -0.6775 0.4579 1.000 0.266 uiso h 4 . H93 0.4504 -0.6536 0.4356 1.000 0.266 uiso h 4 . H94 0.5677 -0.7154 0.5120 1.000 0.321 uiso h 4 . H95 0.4863 -0.7570 0.4912 1.000 0.321 uiso h 4 . H96 0.6074 -0.7506 0.4847 1.000 0.321 uiso h 4 . H97 0.4181 -0.5852 0.4817 1.000 0.235 uiso h 4 . H98 0.4337 -0.6357 0.5080 1.000 0.235 uiso h 4 . H99 0.5231 -0.5811 0.5025 1.000 0.235 uiso h 4 . H100 0.7635 -0.4503 0.4809 1.000 0.136 uiso h 4 . H101 0.8747 -0.4694 0.4695 1.000 0.136 uiso h 4 . H102 0.6913 -0.3401 0.3689 1.000 0.137 uiso h 4 . H103 0.6078 -0.4358 0.4408 1.000 0.117 uiso h 4 . H105 0.4919 -0.2639 0.3943 1.000 0.428 uiso h 4 . H106 0.4048 -0.3032 0.4103 1.000 0.428 uiso h 4 . H107 0.5211 -0.2926 0.4253 1.000 0.428 uiso h 4 . H108 0.4213 -0.4131 0.4242 1.000 0.238 uiso h 4 . H109 0.3780 -0.4275 0.3924 1.000 0.238 uiso h 4 . H110 0.4783 -0.4683 0.4062 1.000 0.238 uiso h 4 . H111 0.8656 -0.3099 0.3642 1.000 0.141 uiso h 4 . H112 0.9529 -0.3141 0.3904 1.000 0.141 uiso h 4 . H113 1.0685 -0.4704 0.3774 1.000 0.122 uiso h 4 . H114 0.9465 -0.4842 0.3813 1.000 0.122 uiso h 4 . H115 1.0387 -0.4584 0.2999 1.000 0.144 uiso h 4 . H116 1.0260 -0.3141 0.3367 1.000 0.132 uiso h 4 . H117 1.1941 -0.4256 0.2715 1.000 0.186 uiso h 4 . H118 1.2850 -0.3697 0.2761 1.000 0.186 uiso h 4 . H119 1.2759 -0.4287 0.2988 1.000 0.186 uiso h 4 . H120 1.3014 -0.2998 0.3132 1.000 0.210 uiso h 4 . H121 1.2137 -0.2518 0.2976 1.000 0.210 uiso h 4 . H122 1.2062 -0.2723 0.3299 1.000 0.210 uiso h 4 . H123 1.0384 -0.2858 0.2888 1.000 0.205 uiso h 4 . H124 1.0825 -0.3271 0.2634 1.000 0.205 uiso h 4 . H125 1.0069 -0.3638 0.2840 1.000 0.205 uiso h 4 . H126 0.9701 -0.5778 0.3222 1.000 0.146 uiso h 4 . H127 0.8819 -0.5303 0.3063 1.000 0.146 uiso h 4 . H128 0.9824 -0.7278 0.3690 1.000 0.202 uiso h 4 . H129 1.0210 -0.6866 0.3428 1.000 0.202 uiso h 4 . H130 0.9982 -0.5628 0.4682 1.000 0.211 uiso h 4 . H131 1.0054 -0.6323 0.4511 1.000 0.211 uiso h 4 . H132 1.0925 -0.5705 0.4160 1.000 0.278 uiso h 4 . H133 1.0919 -0.5038 0.4352 1.000 0.278 uiso h 4 . H134 1.2136 -0.6224 0.4454 1.000 0.908 uiso h 4 . H135 1.2498 -0.5458 0.4516 1.000 0.908 uiso h 4 . H136 1.1763 -0.5838 0.4723 1.000 0.908 uiso h 4 . H137 0.9929 -0.3103 0.4403 1.000 0.225 uiso h 4 . H138 0.9385 -0.3487 0.4650 1.000 0.225 uiso h 4 . H139 1.1038 -0.3473 0.4844 1.000 0.342 uiso h 4 . H140 1.1105 -0.4169 0.4673 1.000 0.342 uiso h 4 . H141 1.1989 -0.2888 0.4554 1.000 0.671 uiso h 4 . H142 1.2491 -0.3625 0.4521 1.000 0.671 uiso h 4 . H143 1.1600 -0.3353 0.4291 1.000 0.671 uiso h 4 . H144 1.1441 -0.1826 0.3586 1.000 0.148 uiso h 4 . H145 1.0763 -0.2205 0.3806 1.000 0.148 uiso h 4 . H146 1.0448 -0.1453 0.3701 1.000 0.148 uiso h 4 . H147 0.6932 -0.4251 0.2835 1.000 0.282 uiso h 4 . H148 0.6696 -0.4017 0.3144 1.000 0.282 uiso h 4 . H149 0.6238 -0.3588 0.2875 1.000 0.282 uiso h 4 . H150 0.4751 -0.4052 0.3554 1.000 0.397 uiso h 4 . H151 0.4354 -0.3294 0.3602 1.000 0.397 uiso h 4 . H152 0.5572 -0.3437 0.3563 1.000 0.397 uiso h 4 . H153 1.1808 -0.6616 0.3661 1.000 0.369 uiso h 4 . H154 1.1391 -0.6781 0.3961 1.000 0.369 uiso h 4 . H156 1.2018 -0.7723 0.3583 1.000 0.950 uiso h 4 . H157 1.2223 -0.7767 0.3918 1.000 0.950 uiso h 4 . H158 1.1091 -0.7963 0.3767 1.000 0.950 uiso h 4 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 O1 0.117(3) -0.014(2) 0.018(2) 0.080(3) -0.001(2) 0.074(3) O2 0.094(3) 0.004(2) 0.004(2) 0.092(3) -0.002(2) 0.070(2) O3 0.124(3) -0.010(2) 0.008(2) 0.086(3) -0.003(2) 0.089(3) O4 0.191(5) -0.075(4) 0.028(3) 0.130(4) -0.034(3) 0.105(3) O5 0.157(4) -0.022(3) -0.005(3) 0.119(4) 0.016(3) 0.099(3) O6 0.140(4) -0.004(3) 0.049(3) 0.081(3) 0.001(3) 0.161(4) O7 0.089(3) 0.004(2) 0.014(2) 0.098(3) 0.000(2) 0.108(3) O101 0.089(3) 0.006(2) 0.022(3) 0.112(3) -0.024(3) 0.128(3) O102 0.081(3) 0.011(2) 0.006(2) 0.104(3) 0.004(2) 0.099(3) O103 0.090(3) -0.011(3) 0.005(3) 0.115(4) -0.013(3) 0.124(3) O104 0.112(3) -0.051(3) 0.003(3) 0.151(4) -0.017(3) 0.129(4) O105 0.086(3) -0.010(3) 0.000(3) 0.154(4) 0.031(3) 0.146(4) O106 0.146(4) 0.018(4) 0.060(4) 0.120(4) 0.005(4) 0.171(5) O107 0.091(3) 0.001(2) 0.014(2) 0.110(3) 0.006(3) 0.110(3) O202 0.35(2) -0.14(2) -0.08(1) 0.51(3) -0.07(2) 0.30(1) O203 0.228(9) -0.032(7) -0.082(8) 0.212(9) 0.056(7) 0.249(9) O302 0.28(1) -0.011(7) 0.01(1) 0.160(8) -0.07(1) 0.58(3) C1 0.126(5) -0.018(3) 0.020(4) 0.068(4) -0.011(3) 0.065(4) C2 0.068(4) 0.005(3) -0.004(4) 0.077(4) -0.002(3) 0.115(5) C3 0.113(5) 0.016(4) -0.005(4) 0.101(5) 0.003(4) 0.084(4) C4 0.097(4) -0.003(3) 0.008(4) 0.065(3) 0.000(3) 0.089(4) C5 0.118(5) 0.006(3) 0.015(4) 0.053(3) 0.003(3) 0.094(5) C6 0.089(4) -0.007(3) 0.012(3) 0.075(4) 0.000(3) 0.062(3) C7 0.142(6) 0.003(4) -0.038(4) 0.087(5) 0.003(3) 0.084(4) C8 0.28(1) -0.049(8) -0.056(8) 0.132(7) 0.000(5) 0.121(7) C9 0.174(9) 0.05(1) 0.005(6) 0.32(2) 0.012(7) 0.076(5) C10 0.206(9) 0.045(6) -0.041(6) 0.120(6) -0.011(5) 0.129(6) C11 0.105(5) 0.000(4) 0.004(3) 0.085(4) 0.005(3) 0.083(4) C12 0.073(3) 0.018(3) 0.008(3) 0.096(4) 0.004(3) 0.063(3) C13 0.099(5) 0.002(4) 0.015(4) 0.097(5) 0.001(4) 0.111(5) C14 0.107(5) 0.009(5) 0.029(4) 0.132(7) -0.006(5) 0.111(5) C15 0.097(5) 0.002(4) 0.015(4) 0.104(5) -0.006(5) 0.124(6) C16 0.088(4) -0.020(3) 0.025(4) 0.090(4) -0.020(4) 0.101(4) C17 0.078(4) 0.004(3) 0.015(3) 0.079(4) -0.005(3) 0.090(4) C18 0.123(6) -0.010(5) 0.029(5) 0.139(7) -0.019(5) 0.122(6) C19 0.29(2) 0.09(1) 0.22(2) 0.19(1) 0.04(1) 0.32(2) C20 0.39(2) -0.14(2) 0.25(2) 0.23(1) -0.06(1) 0.30(2) C21 0.18(1) -0.02(1) 0.073(9) 0.50(3) -0.06(1) 0.15(1) C22 0.082(4) -0.015(3) -0.001(4) 0.097(5) -0.014(4) 0.117(5) C23 0.107(5) -0.025(3) 0.017(4) 0.079(4) -0.006(3) 0.074(4) C24 0.122(6) -0.016(4) 0.033(4) 0.065(4) -0.009(3) 0.103(5) C25 0.098(5) 0.004(3) 0.008(4) 0.068(4) -0.003(3) 0.091(4) C26 0.087(4) 0.002(3) 0.013(4) 0.086(4) -0.000(3) 0.105(5) C27 0.112(5) -0.017(3) 0.001(4) 0.066(4) 0.003(3) 0.081(4) C28 0.098(5) -0.002(3) -0.001(4) 0.077(4) 0.003(3) 0.071(4) C29 0.119(6) 0.012(4) 0.007(5) 0.108(5) -0.009(4) 0.116(6) C30 0.26(1) 0.08(1) -0.022(8) 0.21(1) -0.078(8) 0.141(8) C31 0.33(2) -0.073(9) -0.048(8) 0.135(8) 0.020(6) 0.121(7) C32 0.18(1) 0.01(1) -0.023(7) 0.27(1) -0.034(8) 0.130(7) C33 0.101(4) 0.002(4) 0.023(4) 0.096(5) -0.004(3) 0.096(4) C34 0.077(4) -0.017(3) 0.003(3) 0.077(4) -0.008(3) 0.090(4) C35 0.123(5) -0.014(4) 0.040(4) 0.096(4) -0.017(3) 0.086(4) C36 0.104(5) -0.007(4) 0.039(4) 0.093(4) 0.003(4) 0.100(5) C37 0.111(5) 0.002(4) 0.040(4) 0.084(5) -0.020(4) 0.126(5) C38 0.078(4) 0.002(3) 0.011(3) 0.096(5) -0.004(4) 0.095(4) C39 0.107(5) 0.000(3) 0.026(4) 0.072(4) -0.007(3) 0.096(4) C40 0.130(6) 0.005(5) 0.031(5) 0.133(6) -0.005(5) 0.098(5) C41 0.131(7) 0.007(6) 0.034(6) 0.139(7) -0.027(6) 0.180(9) C42 0.197(9) -0.016(6) 0.076(7) 0.134(7) -0.051(6) 0.154(7) C43 0.177(8) -0.002(6) 0.106(7) 0.128(7) 0.026(6) 0.192(9) C44 0.090(4) -0.015(4) 0.023(4) 0.127(6) -0.053(4) 0.117(5) C45 0.202(8) -0.005(5) 0.022(4) 0.082(5) 0.008(3) 0.066(4) C46 0.178(8) -0.029(5) 0.041(5) 0.096(5) 0.027(4) 0.126(6) C47 0.27(1) -0.013(8) 0.040(7) 0.133(8) 0.036(6) 0.126(7) C48 0.105(5) 0.004(5) 0.009(4) 0.171(7) 0.006(4) 0.070(4) C49 0.130(6) -0.025(4) -0.014(5) 0.097(5) 0.014(4) 0.110(5) C50 0.147(7) -0.022(7) -0.032(5) 0.22(1) 0.026(6) 0.096(5) C51 0.166(7) -0.042(5) -0.004(5) 0.131(7) -0.021(4) 0.090(5) C52 0.24(1) -0.066(9) -0.093(8) 0.20(1) -0.041(8) 0.151(9) C53 0.21(1) 0.01(2) -0.03(1) 0.40(3) 0.06(2) 0.22(1) C101 0.095(5) -0.010(3) 0.002(4) 0.066(4) -0.021(3) 0.105(5) C102 0.128(6) -0.025(4) 0.022(4) 0.085(4) -0.015(4) 0.095(5) C103 0.093(5) -0.011(4) -0.012(4) 0.083(4) 0.007(4) 0.118(5) C104 0.115(5) -0.004(4) 0.017(5) 0.082(4) -0.016(4) 0.128(6) C105 0.098(5) 0.005(3) 0.011(4) 0.070(4) 0.001(4) 0.123(5) C106 0.081(4) 0.009(3) 0.007(4) 0.070(4) -0.009(3) 0.110(5) C107 0.103(6) -0.000(5) -0.009(5) 0.135(7) 0.000(5) 0.136(6) C108 0.17(1) -0.017(9) -0.12(1) 0.19(1) -0.13(1) 0.45(2) C109 0.137(9) 0.10(1) 0.03(1) 0.46(3) 0.02(2) 0.24(1) C110 0.121(8) -0.01(1) -0.08(1) 0.38(2) 0.26(2) 0.40(2) C111 0.126(5) 0.004(4) 0.003(4) 0.084(4) 0.003(4) 0.099(5) C112 0.126(5) 0.008(4) 0.017(4) 0.066(4) 0.018(3) 0.078(4) C113 0.118(5) 0.010(4) 0.005(4) 0.085(4) 0.018(4) 0.101(5) C114 0.095(5) 0.002(4) 0.019(4) 0.096(5) 0.008(4) 0.109(5) C115 0.095(5) 0.023(4) 0.025(4) 0.116(6) 0.017(4) 0.108(5) C116 0.090(4) 0.023(4) 0.003(3) 0.093(5) -0.001(3) 0.081(4) C117 0.070(4) 0.014(3) 0.007(3) 0.087(4) 0.015(3) 0.079(4) C118 0.102(5) 0.012(5) 0.019(5) 0.125(6) 0.002(5) 0.143(6) C119 0.084(6) -0.022(7) 0.038(7) 0.27(1) -0.08(1) 0.26(1) C120 0.23(1) 0.038(9) 0.19(1) 0.152(9) 0.11(1) 0.39(2) C121 0.132(7) -0.016(7) 0.084(8) 0.19(1) -0.055(9) 0.24(1) C122 0.113(5) 0.022(4) 0.005(4) 0.102(5) -0.015(4) 0.099(5) C123 0.079(4) 0.003(3) 0.010(3) 0.074(4) -0.010(3) 0.094(4) C124 0.088(4) -0.008(3) 0.010(3) 0.078(4) 0.006(3) 0.105(5) C125 0.088(4) -0.012(4) 0.013(4) 0.102(5) 0.028(4) 0.104(5) C126 0.127(6) -0.009(4) -0.014(5) 0.076(4) -0.001(4) 0.108(5) C127 0.089(5) -0.008(3) 0.009(4) 0.079(4) -0.002(3) 0.094(4) C128 0.087(5) 0.005(4) 0.013(4) 0.095(5) -0.026(4) 0.118(6) C129 0.095(5) -0.029(5) -0.031(5) 0.140(7) 0.042(6) 0.154(7) C130 0.17(1) -0.11(2) -0.072(9) 0.57(3) 0.16(2) 0.17(1) C131 0.125(9) 0.062(7) -0.07(1) 0.13(1) -0.05(2) 0.71(4) C132 0.098(6) -0.050(7) -0.030(6) 0.22(1) 0.055(9) 0.22(1) C133 0.135(6) -0.017(4) 0.044(4) 0.092(4) -0.023(4) 0.105(5) C134 0.103(5) -0.014(4) 0.002(4) 0.088(4) 0.005(3) 0.086(4) C135 0.097(5) -0.019(4) 0.018(4) 0.110(5) 0.002(4) 0.100(4) C136 0.086(4) -0.003(4) 0.006(4) 0.118(5) 0.012(4) 0.105(5) C137 0.117(5) -0.012(5) 0.039(4) 0.106(5) -0.004(4) 0.114(5) C138 0.098(4) -0.008(4) 0.013(3) 0.096(5) 0.002(3) 0.089(4) C139 0.100(4) -0.014(3) 0.005(3) 0.096(5) -0.015(3) 0.084(4) C140 0.093(5) -0.011(4) 0.028(4) 0.135(6) 0.017(5) 0.113(5) C141 0.145(7) 0.003(6) 0.052(5) 0.169(8) 0.026(6) 0.122(6) C142 0.169(8) -0.040(6) 0.055(7) 0.109(6) 0.019(6) 0.21(1) C143 0.153(8) 0.003(6) 0.017(6) 0.181(9) 0.077(7) 0.139(7) C144 0.136(6) -0.029(4) 0.020(4) 0.109(5) -0.001(4) 0.093(4) C145 0.130(7) 0.031(6) 0.017(6) 0.156(8) -0.069(7) 0.180(8) C146 0.18(1) 0.09(1) -0.00(1) 0.24(2) -0.18(2) 0.42(2) C148 0.066(5) -0.013(5) 0.053(6) 0.20(1) -0.009(8) 0.23(1) C149 0.23(1) 0.08(1) -0.06(1) 0.23(1) -0.054(9) 0.17(1) C150 0.29(2) 0.52(4) -0.26(2) 1.34(9) -0.56(5) 0.42(3) C151 0.107(6) -0.021(6) -0.036(7) 0.143(8) -0.026(8) 0.26(1) C202 0.118(5) -0.001(4) -0.025(4) 0.098(5) -0.010(4) 0.120(5) C203 0.17(1) 0.046(9) -0.07(1) 0.19(1) -0.04(1) 0.28(2) # GEOMETRY ############################################### loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.401(7) . . yes O1 C45 1.420(8) . . yes O2 C17 1.374(7) . . yes O2 C48 1.429(8) . . yes O3 C28 1.359(8) . . yes O3 C51 1.422(9) . . yes O4 C35 1.416(9) . . yes O5 C36 1.429(9) . . yes O6 C37 1.460(8) . . yes O7 C34 1.461(7) . . yes O7 C38 1.478(8) . . yes O101 C101 1.398(8) . . yes O101 C145 1.43(1) . . yes O102 C117 1.371(7) . . yes O102 C148 1.46(1) . . yes O103 C128 1.388(9) . . yes O103 C151 1.44(1) . . yes O104 C135 1.424(9) . . yes O105 C136 1.437(9) . . yes O106 C137 1.439(9) . . yes O107 C134 1.474(8) . . yes O107 C138 1.493(8) . . yes O202 C202 1.30(2) . . yes O203 C203 1.30(2) . . yes C1 C2 1.378(9) . . yes C1 C6 1.399(8) . . yes C2 C3 1.37(1) . . yes C2 C44 1.539(9) . . yes C3 C4 1.380(9) . . yes C3 H2 0.960 . . no C4 C5 1.40(1) . . yes C4 C7 1.566(9) . . yes C5 C6 1.388(8) . . yes C5 H1 0.960 . . no C6 C11 1.536(9) . . yes C7 C8 1.52(1) . . yes C7 C9 1.49(1) . . yes C7 C10 1.54(1) . . yes C8 H3 0.960 . . no C8 H4 0.960 . . no C8 H5 0.960 . . no C9 H6 0.960 . . no C9 H7 0.960 . . no C9 H8 0.960 . . no C10 H9 0.960 . . no C10 H10 0.960 . . no C10 H11 0.960 . . no C11 C12 1.501(8) . . yes C11 H12 0.960 . . no C11 H13 0.960 . . no C12 C13 1.383(8) . . yes C12 C17 1.397(8) . . yes C13 C14 1.39(1) . . yes C13 H14 0.960 . . no C14 C15 1.38(1) . . yes C14 C18 1.56(1) . . yes C15 C16 1.38(1) . . yes C15 H15 0.960 . . no C16 C17 1.362(9) . . yes C16 C22 1.549(9) . . yes C18 C19 1.54(2) . . yes C18 C20 1.46(2) . . yes C18 C21 1.48(2) . . yes C19 H16 0.960 . . no C19 H17 0.960 . . no C19 H18 0.960 . . no C20 H19 0.960 . . no C20 H20 0.960 . . no C20 H21 0.960 . . no C21 H22 0.960 . . no C21 H23 0.960 . . no C21 H24 0.960 . . no C22 C23 1.520(9) . . yes C22 H25 0.960 . . no C22 H26 0.960 . . no C23 C24 1.39(1) . . yes C23 C28 1.386(9) . . yes C24 C25 1.38(1) . . yes C24 H27 0.960 . . no C25 C26 1.386(9) . . yes C25 C29 1.54(1) . . yes C26 C27 1.38(1) . . yes C26 H28 0.960 . . no C27 C28 1.37(1) . . yes C27 C33 1.500(9) . . yes C29 C30 1.52(1) . . yes C29 C31 1.52(1) . . yes C29 C32 1.52(1) . . yes C30 H29 0.960 . . no C30 H30 0.960 . . no C30 H31 0.960 . . no C31 H32 0.960 . . no C31 H33 0.960 . . no C31 H34 0.960 . . no C32 H35 0.960 . . no C32 H36 0.960 . . no C32 H37 0.960 . . no C33 C34 1.522(8) . . yes C33 H38 0.960 . . no C33 H39 0.960 . . no C34 C35 1.500(8) . . yes C34 C39 1.543(8) . . yes C35 C36 1.560(9) . . yes C35 H40 0.960 . . no C36 C37 1.61(1) . . yes C36 C40 1.55(1) . . yes C37 C38 1.489(9) . . yes C37 H41 0.960 . . no C38 C39 1.489(9) . . yes C38 C44 1.55(1) . . yes C39 H42 0.960 . . no C39 H43 0.960 . . no C40 C41 1.52(1) . . yes C40 C42 1.54(1) . . yes C40 C43 1.55(1) . . yes C41 H44 0.960 . . no C41 H45 0.960 . . no C41 H46 0.960 . . no C42 H47 0.960 . . no C42 H48 0.960 . . no C42 H49 0.960 . . no C43 H50 0.960 . . no C43 H51 0.960 . . no C43 H52 0.960 . . no C44 H53 0.960 . . no C44 H54 0.960 . . no C45 C46 1.49(1) . . yes C45 H55 0.960 . . no C45 H56 0.960 . . no C46 C47 1.50(1) . . yes C46 H57 0.960 . . no C46 H58 0.960 . . no C47 H59 0.960 . . no C47 H60 0.960 . . no C47 H61 0.960 . . no C48 C49 1.486(9) . . yes C48 H62 0.960 . . no C48 H63 0.960 . . no C49 C50 1.54(1) . . yes C49 H64 0.960 . . no C49 H65 0.960 . . no C50 H66 0.960 . . no C50 H67 0.960 . . no C50 H68 0.960 . . no C51 C52 1.45(1) . . yes C51 H69 0.960 . . no C51 H70 0.960 . . no C52 C53 1.50(2) . . yes C52 H71 0.960 . . no C52 H72 0.960 . . no C53 H73 0.960 . . no C53 H74 0.960 . . no C53 H75 0.960 . . no C101 C102 1.40(1) . . yes C101 C106 1.393(9) . . yes C102 C103 1.36(1) . . yes C102 C144 1.52(1) . . yes C103 C104 1.40(1) . . yes C103 H76 0.960 . . no C104 C105 1.38(1) . . yes C104 C107 1.56(1) . . yes C105 C106 1.39(1) . . yes C105 H77 0.960 . . no C106 C111 1.485(9) . . yes C107 C108 1.52(2) . . yes C107 C109 1.50(2) . . yes C107 C110 1.50(2) . . yes C108 H78 0.960 . . no C108 H79 0.960 . . no C108 H80 0.960 . . no C109 H81 0.960 . . no C109 H82 0.960 . . no C109 H83 0.960 . . no C110 H84 0.960 . . no C110 H85 0.960 . . no C110 H86 0.960 . . no C111 C112 1.545(9) . . yes C111 H87 0.960 . . no C111 H88 0.960 . . no C112 C113 1.38(1) . . yes C112 C117 1.376(9) . . yes C113 C114 1.40(1) . . yes C113 H89 0.960 . . no C114 C115 1.39(1) . . yes C114 C118 1.55(1) . . yes C115 C116 1.375(9) . . yes C115 H90 0.960 . . no C116 C117 1.380(8) . . yes C116 C122 1.53(1) . . yes C118 C119 1.49(1) . . yes C118 C120 1.49(2) . . yes C118 C121 1.49(1) . . yes C119 H91 0.960 . . no C119 H92 0.960 . . no C119 H93 0.960 . . no C120 H94 0.960 . . no C120 H95 0.960 . . no C120 H96 0.960 . . no C121 H97 0.960 . . no C121 H98 0.960 . . no C121 H99 0.960 . . no C122 C123 1.503(9) . . yes C122 H100 0.960 . . no C122 H101 0.960 . . no C123 C124 1.396(9) . . yes C123 C128 1.395(9) . . yes C124 C125 1.38(1) . . yes C124 H103 0.960 . . no C125 C126 1.40(1) . . yes C125 C129 1.51(1) . . yes C126 C127 1.37(1) . . yes C126 H102 0.960 . . no C127 C128 1.37(1) . . yes C127 C133 1.521(9) . . yes C129 C130 1.47(2) . . yes C129 C131 1.51(2) . . yes C129 C132 1.52(1) . . yes C130 H150 0.960 . . no C130 H151 0.960 . . no C130 H152 0.960 . . no C131 H105 0.960 . . no C131 H106 0.960 . . no C131 H107 0.960 . . no C132 H108 0.960 . . no C132 H109 0.960 . . no C132 H110 0.960 . . no C133 C134 1.515(9) . . yes C133 H111 0.960 . . no C133 H112 0.960 . . no C134 C135 1.491(9) . . yes C134 C139 1.541(9) . . yes C135 C136 1.56(1) . . yes C135 H116 0.960 . . no C136 C137 1.57(1) . . yes C136 C140 1.58(1) . . yes C137 C138 1.522(9) . . yes C137 H115 0.960 . . no C138 C139 1.499(9) . . yes C138 C144 1.57(1) . . yes C139 H113 0.960 . . no C139 H114 0.960 . . no C140 C141 1.56(1) . . yes C140 C142 1.52(1) . . yes C140 C143 1.51(1) . . yes C141 H117 0.960 . . no C141 H118 0.960 . . no C141 H119 0.960 . . no C142 H120 0.960 . . no C142 H121 0.960 . . no C142 H122 0.960 . . no C143 H123 0.960 . . no C143 H124 0.960 . . no C143 H125 0.960 . . no C144 H126 0.960 . . no C144 H127 0.960 . . no C145 C146 1.50(2) . . yes C145 H128 0.960 . . no C145 H129 0.960 . . no C146 C147 1.50(3) . . yes C146 H153 0.960 . . no C146 H154 0.960 . . no C147 H156 0.960 . . no C147 H157 0.960 . . no C147 H158 0.960 . . no C148 C149 1.50(1) . . yes C148 H130 0.960 . . no C148 H131 0.960 . . no C149 C150 1.50(2) . . yes C149 H132 0.960 . . no C149 H133 0.960 . . no C150 H134 0.960 . . no C150 H135 0.960 . . no C150 H136 0.960 . . no C151 C152 1.51(2) . . yes C151 H137 0.960 . . no C151 H138 0.960 . . no C152 C153 1.50(3) . . yes C152 H139 0.960 . . no C152 H140 0.960 . . no C153 H141 0.960 . . no C153 H142 0.960 . . no C153 H143 0.960 . . no C202 H144 0.960 . . no C202 H145 0.960 . . no C202 H146 0.960 . . no C203 H147 0.960 . . no C203 H148 0.960 . . no C203 H149 0.960 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C45 O1 C1 114.0(5) . . . yes C48 O2 C17 113.7(5) . . . yes C28 O3 C51 117.4(5) . . . yes C38 O7 C34 87.6(4) . . . yes C145 O101 C101 114.4(6) . . . yes C117 O102 C148 111.9(6) . . . yes C151 O103 C128 111.8(6) . . . yes C138 O107 C134 87.0(4) . . . yes C6 C1 C2 120.2(5) . . . yes O1 C1 C2 122.5(5) . . . yes O1 C1 C6 117.1(6) . . . yes C44 C2 C3 120.6(6) . . . yes C1 C2 C3 120.0(6) . . . yes C1 C2 C44 119.3(6) . . . yes C4 C3 H2 119.5 . . . no C2 C3 H2 119.5 . . . no C2 C3 C4 121.0(7) . . . yes C7 C4 C3 119.1(6) . . . yes C5 C4 C3 119.4(6) . . . yes C5 C4 C7 120.9(5) . . . yes C6 C5 C4 119.9(6) . . . yes H1 C5 C4 120.1 . . . no H1 C5 C6 120.0 . . . no C11 C6 C5 117.0(5) . . . yes C1 C6 C5 119.3(6) . . . yes C1 C6 C11 123.5(5) . . . yes C8 C7 C9 111.9(7) . . . yes C4 C7 C9 110.5(7) . . . yes C4 C7 C8 108.1(6) . . . yes C10 C7 C9 109.5(6) . . . yes C10 C7 C8 106.8(8) . . . yes C10 C7 C4 109.9(6) . . . yes H3 C8 H5 109.4 . . . no C7 C8 H5 109.3 . . . no C7 C8 H3 109.7 . . . no H4 C8 H5 109.8 . . . no H4 C8 H3 109.4 . . . no H4 C8 C7 109.2 . . . no C7 C9 H7 109.1 . . . no H8 C9 H7 109.8 . . . no H8 C9 C7 109.3 . . . no H6 C9 H7 109.4 . . . no H6 C9 C7 109.9 . . . no H6 C9 H8 109.4 . . . no H10 C10 H9 109.4 . . . no H11 C10 H9 109.4 . . . no H11 C10 H10 109.8 . . . no C7 C10 H9 109.4 . . . no C7 C10 H10 109.4 . . . no C7 C10 H11 109.5 . . . no H13 C11 C12 109.0 . . . no C6 C11 C12 111.0(5) . . . yes C6 C11 H13 109.0 . . . no H12 C11 C12 109.1 . . . no H12 C11 H13 109.8 . . . no H12 C11 C6 109.0 . . . no C13 C12 C11 119.7(6) . . . yes C17 C12 C11 121.0(5) . . . yes C17 C12 C13 118.6(6) . . . yes H14 C13 C14 119.6 . . . no C12 C13 C14 120.7(7) . . . yes C12 C13 H14 119.7 . . . no C15 C14 C18 119.4(7) . . . yes C13 C14 C18 121.1(7) . . . yes C13 C14 C15 119.4(7) . . . yes C14 C15 C16 120.2(7) . . . yes H15 C15 C16 119.8 . . . no H15 C15 C14 119.9 . . . no C17 C16 C15 120.2(6) . . . yes C22 C16 C15 120.8(6) . . . yes C22 C16 C17 118.1(5) . . . yes C16 C17 O2 121.2(5) . . . yes C12 C17 O2 118.0(5) . . . yes C12 C17 C16 120.8(5) . . . yes C21 C18 C14 108.3(8) . . . yes C19 C18 C14 109.6(8) . . . yes C19 C18 C21 102.7(9) . . . yes C20 C18 C14 114.3(9) . . . yes C20 C18 C21 112(1) . . . yes C20 C18 C19 108(1) . . . yes H17 C19 H16 109.4 . . . no C18 C19 H16 109.1 . . . no C18 C19 H17 109.7 . . . no H18 C19 H16 109.4 . . . no H18 C19 H17 109.8 . . . no H18 C19 C18 109.5 . . . no H20 C20 H21 109.8 . . . no C18 C20 H21 109.0 . . . no C18 C20 H20 109.3 . . . no H19 C20 H21 109.4 . . . no H19 C20 H20 109.4 . . . no H19 C20 C18 110.0 . . . no H24 C21 C18 109.3 . . . no H23 C21 C18 109.3 . . . no H23 C21 H24 109.8 . . . no H22 C21 C18 109.6 . . . no H22 C21 H24 109.4 . . . no H22 C21 H23 109.4 . . . no C23 C22 C16 109.9(5) . . . yes H26 C22 C16 109.3 . . . no H26 C22 C23 109.4 . . . no H25 C22 C16 109.3 . . . no H25 C22 C23 109.2 . . . no H25 C22 H26 109.8 . . . no C24 C23 C22 118.8(5) . . . yes C28 C23 C22 122.0(6) . . . yes C28 C23 C24 118.9(6) . . . yes H27 C24 C23 119.6 . . . no C25 C24 C23 120.8(6) . . . yes C25 C24 H27 119.6 . . . no C29 C25 C26 122.3(6) . . . yes C24 C25 C26 119.0(6) . . . yes C24 C25 C29 118.7(6) . . . yes H28 C26 C27 119.6 . . . no C25 C26 C27 120.7(6) . . . yes C25 C26 H28 119.7 . . . no C33 C27 C28 120.2(6) . . . yes C26 C27 C28 120.0(6) . . . yes C26 C27 C33 119.8(6) . . . yes O3 C28 C27 120.0(6) . . . yes C23 C28 C27 120.6(6) . . . yes C23 C28 O3 119.5(6) . . . yes C32 C29 C25 111.7(7) . . . yes C30 C29 C25 112.0(7) . . . yes C30 C29 C32 105.2(8) . . . yes C31 C29 C25 111.0(7) . . . yes C31 C29 C32 107.1(8) . . . yes C31 C29 C30 109.5(7) . . . yes H29 C30 H30 109.4 . . . no C29 C30 H30 109.4 . . . no C29 C30 H29 109.4 . . . no H31 C30 H30 109.8 . . . no H31 C30 H29 109.4 . . . no H31 C30 C29 109.4 . . . no H33 C31 C29 109.4 . . . no H32 C31 C29 109.4 . . . no H32 C31 H33 109.4 . . . no H34 C31 C29 109.4 . . . no H34 C31 H33 109.8 . . . no H34 C31 H32 109.4 . . . no C29 C32 H37 109.3 . . . no H36 C32 H37 109.8 . . . no H36 C32 C29 109.4 . . . no H35 C32 H37 109.4 . . . no H35 C32 C29 109.5 . . . no H35 C32 H36 109.4 . . . no C34 C33 C27 117.8(5) . . . yes H38 C33 C27 106.7 . . . no H38 C33 C34 106.6 . . . no H39 C33 C27 107.9 . . . no H39 C33 C34 108.0 . . . no H39 C33 H38 109.8 . . . no C39 C34 O7 88.0(4) . . . yes C35 C34 O7 106.3(5) . . . yes C35 C34 C39 112.5(5) . . . yes C33 C34 O7 114.7(5) . . . yes C33 C34 C39 121.3(5) . . . yes C33 C34 C35 111.2(5) . . . yes H40 C35 C34 105.1 . . . no O4 C35 C34 110.8(6) . . . yes O4 C35 H40 110.9 . . . no C36 C35 C34 113.9(5) . . . yes C36 C35 H40 107.6 . . . no C36 C35 O4 108.5(5) . . . yes C35 C36 C40 113.1(6) . . . yes O5 C36 C40 109.3(6) . . . yes O5 C36 C35 105.9(5) . . . yes C37 C36 C40 109.8(6) . . . yes C37 C36 C35 110.2(5) . . . yes C37 C36 O5 108.3(5) . . . yes C38 C37 C36 111.8(5) . . . yes H41 C37 C36 110.1 . . . no H41 C37 C38 107.3 . . . no O6 C37 C36 106.0(6) . . . yes O6 C37 C38 108.7(5) . . . yes O6 C37 H41 113.1 . . . no C37 C38 C39 115.5(6) . . . yes O7 C38 C39 89.4(5) . . . yes O7 C38 C37 105.5(5) . . . yes C44 C38 C39 124.5(5) . . . yes C44 C38 C37 107.6(5) . . . yes C44 C38 O7 111.3(5) . . . yes C38 C39 C34 84.3(5) . . . yes H43 C39 C34 115.2 . . . no H43 C39 C38 115.2 . . . no H42 C39 C34 115.3 . . . no H42 C39 C38 115.3 . . . no H42 C39 H43 109.8 . . . no C41 C40 C36 111.0(6) . . . yes C43 C40 C36 110.1(7) . . . yes C43 C40 C41 109.2(7) . . . yes C42 C40 C36 108.7(7) . . . yes C42 C40 C41 110.4(7) . . . yes C42 C40 C43 107.3(7) . . . yes H46 C41 H45 109.8 . . . no H44 C41 H45 109.4 . . . no H44 C41 H46 109.4 . . . no C40 C41 H45 109.4 . . . no C40 C41 H46 109.4 . . . no C40 C41 H44 109.5 . . . no H48 C42 C40 109.1 . . . no H47 C42 C40 109.7 . . . no H47 C42 H48 109.4 . . . no H49 C42 C40 109.5 . . . no H49 C42 H48 109.8 . . . no H49 C42 H47 109.4 . . . no H52 C43 C40 109.6 . . . no H50 C43 C40 109.4 . . . no H50 C43 H52 109.4 . . . no H51 C43 C40 109.3 . . . no H51 C43 H52 109.8 . . . no H51 C43 H50 109.4 . . . no H53 C44 H54 109.8 . . . no C38 C44 H54 106.8 . . . no C38 C44 H53 105.4 . . . no C2 C44 H54 106.8 . . . no C2 C44 H53 105.3 . . . no C2 C44 C38 122.3(5) . . . yes O1 C45 H56 109.7 . . . no C46 C45 H56 109.8 . . . no C46 C45 O1 108.2(6) . . . yes H55 C45 H56 109.8 . . . no H55 C45 O1 109.7 . . . no H55 C45 C46 109.6 . . . no H57 C46 C47 108.5 . . . no H58 C46 C47 108.5 . . . no H58 C46 H57 109.8 . . . no C45 C46 C47 112.7(7) . . . yes C45 C46 H57 108.5 . . . no C45 C46 H58 108.7 . . . no C46 C47 H61 109.2 . . . no H60 C47 H61 109.8 . . . no H60 C47 C46 109.5 . . . no H59 C47 H61 109.4 . . . no H59 C47 C46 109.5 . . . no H59 C47 H60 109.4 . . . no O2 C48 C49 110.1(6) . . . yes H63 C48 C49 109.2 . . . no H63 C48 O2 109.2 . . . no H62 C48 C49 109.3 . . . no H62 C48 O2 109.2 . . . no H62 C48 H63 109.8 . . . no C48 C49 C50 111.4(6) . . . yes H65 C49 C50 108.8 . . . no H65 C49 C48 108.9 . . . no H64 C49 C50 108.9 . . . no H64 C49 C48 109.0 . . . no H64 C49 H65 109.8 . . . no H66 C50 H67 109.4 . . . no C49 C50 H67 109.5 . . . no C49 C50 H66 109.5 . . . no H68 C50 H67 109.8 . . . no H68 C50 H66 109.4 . . . no H68 C50 C49 109.3 . . . no H70 C51 C52 110.7 . . . no H69 C51 C52 108.3 . . . no H69 C51 H70 109.8 . . . no O3 C51 C52 109.0(7) . . . yes O3 C51 H70 110.6 . . . no O3 C51 H69 108.3 . . . no C51 C52 C53 110.7(9) . . . yes H72 C52 C53 109.3 . . . no H72 C52 C51 110.3 . . . no H71 C52 C53 108.7 . . . no H71 C52 C51 107.9 . . . no H71 C52 H72 109.8 . . . no H75 C53 H74 109.8 . . . no H73 C53 H74 109.4 . . . no H73 C53 H75 109.4 . . . no C52 C53 H74 109.0 . . . no C52 C53 H75 109.4 . . . no C52 C53 H73 109.9 . . . no C102 C101 O101 120.3(6) . . . yes C106 C101 O101 120.0(6) . . . yes C106 C101 C102 119.6(6) . . . yes C101 C102 C103 120.4(7) . . . yes C144 C102 C103 120.7(6) . . . yes C144 C102 C101 118.9(7) . . . yes C104 C103 C102 120.6(7) . . . yes H76 C103 C102 119.7 . . . no H76 C103 C104 119.7 . . . no C103 C104 C107 119.1(7) . . . yes C105 C104 C107 121.2(7) . . . yes C105 C104 C103 119.1(7) . . . yes H77 C105 C106 119.4 . . . no C104 C105 C106 121.2(6) . . . yes C104 C105 H77 119.4 . . . no C111 C106 C101 121.4(6) . . . yes C105 C106 C101 119.0(6) . . . yes C105 C106 C111 119.3(6) . . . yes C109 C107 C108 105.1(9) . . . yes C110 C107 C108 108(1) . . . yes C110 C107 C109 112(1) . . . yes C104 C107 C108 107.9(8) . . . yes C104 C107 C109 109.6(8) . . . yes C104 C107 C110 113.3(9) . . . yes H79 C108 H80 109.8 . . . no C107 C108 H80 109.5 . . . no C107 C108 H79 109.2 . . . no H78 C108 H80 109.4 . . . no H78 C108 H79 109.4 . . . no H78 C108 C107 109.6 . . . no C107 C109 H82 109.4 . . . no H81 C109 H82 109.4 . . . no H81 C109 C107 109.3 . . . no H83 C109 H82 109.8 . . . no H83 C109 C107 109.5 . . . no H83 C109 H81 109.4 . . . no C107 C110 H85 109.3 . . . no H84 C110 H85 109.4 . . . no H84 C110 C107 109.4 . . . no H86 C110 H85 109.8 . . . no H86 C110 C107 109.6 . . . no H86 C110 H84 109.4 . . . no C112 C111 H88 109.1 . . . no C106 C111 H88 109.1 . . . no C106 C111 C112 110.8(5) . . . yes H87 C111 H88 109.8 . . . no H87 C111 C112 109.0 . . . no H87 C111 C106 109.0 . . . no C113 C112 C117 118.8(6) . . . yes C111 C112 C117 118.8(6) . . . yes C111 C112 C113 121.7(6) . . . yes H89 C113 C114 119.4 . . . no C112 C113 C114 121.2(7) . . . yes C112 C113 H89 119.5 . . . no C115 C114 C118 122.7(6) . . . yes C113 C114 C118 119.5(7) . . . yes C113 C114 C115 117.8(6) . . . yes C114 C115 H90 119.0 . . . no C116 C115 H90 118.9 . . . no C116 C115 C114 122.1(7) . . . yes C117 C116 C115 118.0(6) . . . yes C122 C116 C115 122.2(6) . . . yes C122 C116 C117 119.3(6) . . . yes C116 C117 C112 122.0(6) . . . yes O102 C117 C112 119.6(5) . . . yes O102 C117 C116 118.4(5) . . . yes C119 C118 C114 110.4(8) . . . yes C121 C118 C114 112.7(7) . . . yes C121 C118 C119 106.8(8) . . . yes C120 C118 C114 110.3(7) . . . yes C120 C118 C119 106.1(8) . . . yes C120 C118 C121 110.2(9) . . . yes H93 C119 H92 109.8 . . . no C118 C119 H92 109.6 . . . no C118 C119 H93 109.0 . . . no H91 C119 H92 109.4 . . . no H91 C119 H93 109.4 . . . no H91 C119 C118 109.7 . . . no C118 C120 H95 109.5 . . . no H96 C120 H95 109.8 . . . no H96 C120 C118 109.5 . . . no H94 C120 H95 109.4 . . . no H94 C120 C118 109.3 . . . no H94 C120 H96 109.4 . . . no C118 C121 H99 109.3 . . . no H97 C121 H99 109.4 . . . no H97 C121 C118 109.6 . . . no H98 C121 H99 109.8 . . . no H98 C121 C118 109.4 . . . no H98 C121 H97 109.4 . . . no H101 C122 C116 109.1 . . . no H100 C122 C116 109.0 . . . no H100 C122 H101 109.8 . . . no C123 C122 C116 110.8(6) . . . yes C123 C122 H101 109.1 . . . no C123 C122 H100 109.0 . . . no C128 C123 C122 122.9(6) . . . yes C124 C123 C122 118.3(5) . . . yes C124 C123 C128 118.4(6) . . . yes H103 C124 C123 119.4 . . . no C125 C124 C123 121.2(6) . . . yes C125 C124 H103 119.3 . . . no C126 C125 C124 118.4(6) . . . yes C129 C125 C124 121.1(6) . . . yes C129 C125 C126 120.3(7) . . . yes H102 C126 C125 119.4 . . . no C127 C126 C125 121.2(7) . . . yes C127 C126 H102 119.4 . . . no C126 C127 C133 119.8(6) . . . yes C128 C127 C133 120.3(6) . . . yes C128 C127 C126 119.8(6) . . . yes C127 C128 O103 120.4(6) . . . yes C123 C128 O103 118.7(6) . . . yes C123 C128 C127 120.9(6) . . . yes C130 C129 C125 111.9(7) . . . yes C132 C129 C125 111.5(8) . . . yes C132 C129 C130 108.8(8) . . . yes C131 C129 C125 112.5(9) . . . yes C131 C129 C130 104.7(9) . . . yes C131 C129 C132 107.2(8) . . . yes C129 C130 H150 110.3 . . . no H151 C130 H150 109.4 . . . no H151 C130 C129 108.8 . . . no H152 C130 H150 109.4 . . . no H152 C130 C129 109.2 . . . no H152 C130 H151 109.8 . . . no H106 C131 H107 109.8 . . . no C129 C131 H107 109.0 . . . no C129 C131 H106 109.3 . . . no H105 C131 H107 109.4 . . . no H105 C131 H106 109.4 . . . no H105 C131 C129 110.0 . . . no H110 C132 H108 109.4 . . . no C129 C132 H108 109.7 . . . no C129 C132 H110 109.4 . . . no H109 C132 H108 109.4 . . . no H109 C132 H110 109.8 . . . no H109 C132 C129 109.2 . . . no C127 C133 H111 105.6 . . . no C134 C133 H111 105.6 . . . no C134 C133 C127 120.8(6) . . . yes H112 C133 H111 109.8 . . . no H112 C133 C127 107.3 . . . no H112 C133 C134 107.4 . . . no C139 C134 O107 88.1(4) . . . yes C133 C134 O107 112.6(5) . . . yes C133 C134 C139 122.5(5) . . . yes C135 C134 O107 104.4(5) . . . yes C135 C134 C139 114.1(5) . . . yes C135 C134 C133 111.4(5) . . . yes H116 C135 C134 104.9 . . . no O104 C135 C134 110.7(5) . . . yes O104 C135 H116 110.9 . . . no C136 C135 C134 114.5(6) . . . yes C136 C135 H116 106.9 . . . no C136 C135 O104 108.8(5) . . . yes C140 C136 O105 110.4(5) . . . yes C137 C136 O105 106.1(6) . . . yes C137 C136 C140 111.0(6) . . . yes C135 C136 O105 106.5(5) . . . yes C135 C136 C140 111.3(6) . . . yes C135 C136 C137 111.3(5) . . . yes C138 C137 H115 108.1 . . . no O106 C137 H115 111.1 . . . no O106 C137 C138 109.3(6) . . . yes C136 C137 H115 109.2 . . . no C136 C137 C138 111.1(6) . . . yes C136 C137 O106 108.1(6) . . . yes C137 C138 C139 116.9(6) . . . yes C144 C138 C139 125.3(5) . . . yes C144 C138 C137 106.9(5) . . . yes O107 C138 C139 89.0(4) . . . yes O107 C138 C137 104.6(5) . . . yes O107 C138 C144 110.6(5) . . . yes H113 C139 C134 115.2 . . . no C138 C139 C134 84.5(5) . . . yes C138 C139 H113 115.2 . . . no H114 C139 C134 115.1 . . . no H114 C139 H113 109.8 . . . no H114 C139 C138 115.2 . . . no C141 C140 C142 105.9(6) . . . yes C136 C140 C142 110.9(6) . . . yes C136 C140 C141 107.2(6) . . . yes C143 C140 C142 110.0(7) . . . yes C143 C140 C141 110.4(7) . . . yes C143 C140 C136 112.1(6) . . . yes H118 C141 H117 109.4 . . . no C140 C141 H117 109.7 . . . no C140 C141 H118 109.2 . . . no H119 C141 H117 109.4 . . . no H119 C141 H118 109.8 . . . no H119 C141 C140 109.4 . . . no H122 C142 C140 109.5 . . . no H120 C142 C140 109.4 . . . no H120 C142 H122 109.4 . . . no H121 C142 C140 109.4 . . . no H121 C142 H122 109.8 . . . no H121 C142 H120 109.4 . . . no H123 C143 H124 109.4 . . . no C140 C143 H124 109.3 . . . no C140 C143 H123 109.3 . . . no H125 C143 H124 109.8 . . . no H125 C143 H123 109.4 . . . no H125 C143 C140 109.6 . . . no C102 C144 C138 119.1(6) . . . yes H126 C144 C138 106.2 . . . no H126 C144 C102 106.2 . . . no H127 C144 C138 107.6 . . . no H127 C144 C102 107.7 . . . no H127 C144 H126 109.8 . . . no H128 C145 C146 110.1 . . . no O101 C145 C146 107.4(8) . . . yes O101 C145 H128 109.8 . . . no H129 C145 C146 109.8 . . . no H129 C145 H128 109.8 . . . no H129 C145 O101 110.0 . . . no C145 C146 H153 110.2 . . . no C147 C146 H153 113.3 . . . no C147 C146 C145 107(1) . . . yes H154 C146 H153 109.8 . . . no H154 C146 C145 109.9 . . . no H154 C146 C147 106.1 . . . no C146 C147 H156 105.3 . . . no H158 C147 H156 109.4 . . . no H158 C147 C146 110.8 . . . no H157 C147 H156 109.4 . . . no H157 C147 C146 112.0 . . . no H157 C147 H158 109.8 . . . no H130 C148 O102 109.5 . . . no C149 C148 O102 105.8(8) . . . yes C149 C148 H130 109.5 . . . no H131 C148 O102 111.2 . . . no H131 C148 H130 109.8 . . . no H131 C148 C149 111.0 . . . no C150 C149 H132 110.3 . . . no C148 C149 H132 109.9 . . . no C148 C149 C150 105(1) . . . yes H133 C149 H132 109.8 . . . no H133 C149 C150 109.8 . . . no H133 C149 C148 111.3 . . . no H135 C150 C149 110.0 . . . no H134 C150 C149 109.2 . . . no H134 C150 H135 109.4 . . . no H136 C150 C149 109.0 . . . no H136 C150 H135 109.8 . . . no H136 C150 H134 109.4 . . . no O103 C151 H137 109.0 . . . no C152 C151 H137 108.9 . . . no C152 C151 O103 111(1) . . . yes H138 C151 H137 109.8 . . . no H138 C151 O103 108.7 . . . no H138 C151 C152 109.4 . . . no C151 C152 C153 109(1) . . . yes H139 C152 C153 108.5 . . . no H139 C152 C151 108.6 . . . no H140 C152 C153 110.4 . . . no H140 C152 C151 109.9 . . . no H140 C152 H139 109.8 . . . no C152 C153 H141 110.6 . . . no H142 C153 H141 109.4 . . . no H142 C153 C152 108.7 . . . no H143 C153 H141 109.4 . . . no H143 C153 C152 109.0 . . . no H143 C153 H142 109.8 . . . no O202 C202 H144 109.7 . . . no H145 C202 H144 109.4 . . . no H145 C202 O202 109.6 . . . no H146 C202 H144 109.4 . . . no H146 C202 O202 109.0 . . . no H146 C202 H145 109.8 . . . no H148 C203 H147 109.4 . . . no H149 C203 H147 109.4 . . . no H149 C203 H148 109.8 . . . no O203 C203 H147 109.8 . . . no O203 C203 H148 109.2 . . . no O203 C203 H149 109.3 . . . 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag ? ? ? ? ? . . . . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? . . ? # Attachment 'neri14-final-corr.cif' data_3 _database_code_depnum_ccdc_archive 'CCDC 771087' #TrackingRef 'neri14-final-corr.cif' _chemical_name_systematic ; ; _chemical_compound_source ; ; _chemical_formula_iupac ? _chemical_formula_analytical ? _chemical_formula_sum 'C47 H70 Cl3 N O10' _chemical_formula_moiety ' C44 H66 O10, C2 H3 N, C H Cl3' _chemical_formula_structural ? _chemical_formula_weight 915.39 _chemical_melting_point ? _computing_data_collection ; MSC/AFC DiffractometerControl Software (MSC,1988) ; _computing_cell_refinement ; MSC/AFC DiffractometerControl Software (MSC,1988) ; _computing_data_reduction ;TEXSAN Process (MSC,1985) ; _computing_structure_solution ; SIR2008 (part of IL MILIONE structure determination and refinement package) Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R.: J. Appl. Crystallogr. 40, 609-613 (2007) ; _computing_structure_refinement ; SIR2008 (part of IL MILIONE structure determination and refinement package) Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R.: J. Appl. Crystallogr. 40, 609-613 (2007) ; _computing_molecular_graphics ; SIR2008 (part of IL MILIONE structure determination and refinement package) Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R.: J. Appl. Crystallogr. 40, 609-613 (2007) ; _computing_publication_material ; SIR2008 (part of IL MILIONE structure determination and refinement package) Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R.: J. Appl. Crystallogr. 40, 609-613 (2007) ; _cell_length_a 17.706(3) _cell_length_b 12.622(2) _cell_length_c 21.853(4) _cell_angle_alpha 90.00 _cell_angle_beta 91.43(2) _cell_angle_gamma 90.00 _cell_volume 4882.3(14) _cell_formula_units_Z 4 _cell_measurement_radiation CuK\a _cell_measurement_wavelength 1.54178 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 15.00 _cell_measurement_theta_max 30.00 _cell_measurement_temperature 293 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _exptl_crystal_description 'irregular prism' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.238 _exptl_crystal_F_000 1936 _exptl_absorpt_coefficient_mu 2.149 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 0.661 _exptl_absorpt_correction_T_max 0.725 _diffrn_ambient_temperature 293 _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'rotation anode generator' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation detector' _diffrn_measurement_device 'Rigaku AFC-5 Diffractometer' _diffrn_measurement_method 'profile data from \q/2\q scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 10 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 0 0 1 0 -2 1 1 0 _diffrn_reflns_number 7616 _diffrn_reflns_av_R_equivalents 0.053 _diffrn_reflns_av_unetI/netI 3.824 _diffrn_reflns_reduction_process ? _diffrn_reflns_theta_min 4.04 _diffrn_reflns_theta_max 62.07 _diffrn_reflns_theta_full 62.07 _diffrn_measured_fraction_theta_max 62.07 _diffrn_measured_fraction_theta_full 62.07 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'H ' 280 'hydrogen ' 0.0000 0.0000 ' Int. Tab. C, 4.2.6.8, 6.1.1.4' 'C ' 188 'carbon ' 0.0181 0.0091 ' Int. Tab. C, 4.2.6.8, 6.1.1.4' 'N ' 4 'nitrogen ' 0.0311 0.0180 ' Int. Tab. C, 4.2.6.8, 6.1.1.4' 'O ' 40 'oxygen ' 0.0492 0.0322 ' Int. Tab. C, 4.2.6.8, 6.1.1.4' 'Cl ' 12 'chlorine ' 0.3639 0.7018 ' Int. Tab. C, 4.2.6.8, 6.1.1.4' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _reflns_number_total 7245 _reflns_number_gt 4561 _reflns_threshold_expression ' F >3.0 \s(F) ' _reflns_limit_h_max 17 _reflns_limit_h_min 0 _reflns_limit_k_max 14 _reflns_limit_k_min 0 _reflns_limit_l_max 24 _reflns_limit_l_min -24 _reflns_d_resolution_high 0.873 _reflns_d_resolution_low 10.929 _refine_ls_structure_factor_coef F _refine_ls_extinction_method none _refine_ls_extinction_expression ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? _refine_ls_abs_structure_details ; ; _refine_ls_matrix_type Full _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/(0.0005+0.4098*F+0.0098*F^2^) ; _refine_ls_number_reflns 4561 _refine_ls_number_parameters 540 _refine_ls_number_restraints 2 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.163 _refine_ls_R_factor_gt 0.099 _refine_ls_wR_factor_all 0.274 _refine_ls_wR_factor_gt 0.154 _refine_ls_wR_factor_ref 0.154 _refine_ls_goodness_of_fit_all 0.960 _refine_ls_shift/su_max 0.008 _refine_ls_goodness_of_fit_gt 0.935 _refine_ls_goodness_of_fit_ref 0.935 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 0.44 _refine_diff_density_min -0.30 _refine_diff_density_rms 0.07 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_refinement_flags Cl1 -0.1101(2) 0.3885(3) 0.0940(2) 1.000 0.191(2) uani cl 4 . Cl2 -0.0505(5) 0.2364(6) 0.1746(4) 1.000 0.339(5) uani cl 4 . Cl3 -0.1127(3) 0.1780(5) 0.0570(4) 1.000 0.307(4) uani cl 4 . O1 0.4366(2) 0.3791(3) 0.2472(1) 1.000 0.059(1) uani o 4 . O2 0.4905(2) 0.2608(2) 0.1499(1) 1.000 0.049(1) uani o 4 . O3 0.4622(2) 0.1025(3) 0.2898(2) 1.000 0.067(1) uani o 4 . O4 0.4187(2) 0.2613(2) 0.3662(1) 1.000 0.061(1) uani o 4 . O5 0.4807(2) 0.3928(2) -0.0007(1) 1.000 0.057(1) uani o 4 . O6 0.5024(3) 0.1909(3) -0.0233(2) 1.000 0.082(1) uani o 4 . O7 0.5385(2) 0.0394(2) 0.0502(1) 1.000 0.058(1) uani o 4 . O8 0.3326(2) 0.1645(3) 0.4581(1) 1.000 0.070(1) uani o 4 . O9 0.2134(2) 0.2923(3) 0.4806(2) 1.000 0.077(1) uani o 4 . O10 0.3348(2) 0.4027(3) 0.4381(2) 1.000 0.069(1) uani o 4 . N1 0.2604(8) 0.7404(9) 0.2931(6) 1.000 0.183(4) uiso n 4 . C1 0.3672(3) 0.4145(3) 0.2255(2) 1.000 0.055(1) uani c 4 . C2 0.3120(3) 0.4461(3) 0.2666(2) 1.000 0.056(1) uani c 4 . C3 0.2434(3) 0.4758(3) 0.2437(2) 1.000 0.059(2) uani c 4 . C4 0.2248(3) 0.4766(3) 0.1809(2) 1.000 0.060(2) uani c 4 . C5 0.2822(3) 0.4489(4) 0.1410(2) 1.000 0.061(2) uani c 4 . C6 0.3538(3) 0.4224(3) 0.1621(2) 1.000 0.051(1) uani c 4 . C7 0.1460(4) 0.5054(5) 0.1563(3) 1.000 0.088(2) uani c 4 . C8 0.0866(5) 0.506(1) 0.2020(5) 1.000 0.191(8) uani c 4 . C9 0.1526(7) 0.621(1) 0.1329(9) 1.000 0.25(1) uani c 4 . C10 0.1230(7) 0.440(2) 0.1047(7) 1.000 0.29(1) uani c 4 . C11 0.4184(3) 0.4191(3) 0.1176(2) 1.000 0.057(1) uani c 4 . C12 0.4513(2) 0.3156(3) 0.0987(2) 1.000 0.044(1) uani c 4 . C13 0.5111(2) 0.3352(3) 0.0503(2) 1.000 0.043(1) uani c 4 . C14 0.5471(3) 0.2282(3) 0.0279(2) 1.000 0.062(2) uani c 4 . C15 0.5403(2) 0.1407(3) 0.0784(2) 1.000 0.048(1) uani c 4 . C16 0.4716(2) 0.1583(3) 0.1193(2) 1.000 0.047(1) uani c 4 . C17 0.4065(2) 0.2152(3) 0.0859(2) 1.000 0.050(1) uani c 4 . C18 0.6317(4) 0.2478(4) 0.0090(2) 1.000 0.074(2) uani c 4 . C19 0.6820(4) 0.2774(6) 0.0618(5) 1.000 0.123(4) uani c 4 . C20 0.6342(5) 0.3363(6) -0.0387(4) 1.000 0.123(3) uani c 4 . C21 0.6673(5) 0.1480(5) -0.0206(4) 1.000 0.114(3) uani c 4 . C22 0.4615(3) 0.0686(3) 0.1623(2) 1.000 0.056(1) uani c 4 . C23 0.3902(3) 0.0619(3) 0.1991(2) 1.000 0.060(2) uani c 4 . C24 0.3212(3) 0.0409(3) 0.1701(2) 1.000 0.060(2) uani c 4 . C25 0.2554(3) 0.0297(4) 0.2028(2) 1.000 0.062(2) uani c 4 . C26 0.2620(3) 0.0305(3) 0.2669(2) 1.000 0.060(2) uani c 4 . C27 0.3264(3) 0.0548(3) 0.2982(2) 1.000 0.063(2) uani c 4 . C28 0.3931(3) 0.0740(3) 0.2623(2) 1.000 0.059(2) uani c 4 . C29 0.1787(3) 0.0136(5) 0.1710(3) 1.000 0.075(2) uani c 4 D C30 0.1125(4) 0.008(2) 0.2094(4) 1.000 0.24(1) uani c 4 D C31 0.1626(8) 0.099(2) 0.129(1) 1.000 0.37(2) uani c 4 . C32 0.1783(6) -0.086(1) 0.1374(9) 1.000 0.33(1) uani c 4 D C33 0.3337(3) 0.0618(3) 0.3652(2) 1.000 0.060(2) uani c 4 . C34 0.3072(3) 0.1659(3) 0.3946(2) 1.000 0.056(1) uani c 4 . C35 0.2203(3) 0.1710(3) 0.3948(2) 1.000 0.055(1) uani c 4 . C36 0.1890(3) 0.2759(4) 0.4167(2) 1.000 0.057(1) uani c 4 . C37 0.2196(3) 0.3668(4) 0.3792(2) 1.000 0.066(2) uani c 4 . C38 0.3078(3) 0.3717(3) 0.3779(2) 1.000 0.052(1) uani c 4 . C39 0.3375(2) 0.2619(3) 0.3607(2) 1.000 0.053(1) uani c 4 . C40 0.0984(3) 0.2778(4) 0.4154(3) 1.000 0.077(2) uani c 4 . C41 0.0713(4) 0.1903(7) 0.4563(4) 1.000 0.117(3) uani c 4 . C42 0.0710(4) 0.3820(6) 0.4403(4) 1.000 0.111(3) uani c 4 . C43 0.0675(4) 0.2629(7) 0.3525(3) 1.000 0.103(3) uani c 4 . C44 0.3333(3) 0.4581(3) 0.3336(2) 1.000 0.056(1) uani c 4 . C45 0.3113(6) 0.7451(5) 0.2599(5) 1.000 0.122(4) uani c 4 . C46 0.3718(6) 0.7479(9) 0.2200(5) 1.000 0.155(5) uani c 4 . C47 -0.118(1) 0.261(1) 0.1168(7) 1.000 0.182(5) uiso c 4 . H1 0.4002 0.4527 0.0807 1.000 0.074 uiso h 4 . H2 0.4589 0.4600 0.1356 1.000 0.074 uiso h 4 . H3 0.3039 0.0055 0.3817 1.000 0.078 uiso h 4 . H4 0.3859 0.0516 0.3765 1.000 0.078 uiso h 4 . H5 0.3874 0.4609 0.3369 1.000 0.072 uiso h 4 . H6 0.3123 0.5239 0.3473 1.000 0.072 uiso h 4 . H8 0.4638 0.0049 0.1385 1.000 0.073 uiso h 4 . H9 0.5033 0.0707 0.1912 1.000 0.073 uiso h 4 . H10 0.2054 0.4962 0.2720 1.000 0.077 uiso h 4 . H11 0.2719 0.4488 0.0977 1.000 0.080 uiso h 4 . H12 0.0841 0.5762 0.2188 1.000 0.248 uiso h 4 . H13 0.0389 0.4885 0.1828 1.000 0.248 uiso h 4 . H14 0.0982 0.4565 0.2342 1.000 0.248 uiso h 4 . H15 0.1657 0.6197 0.0906 1.000 0.319 uiso h 4 . H16 0.1044 0.6547 0.1369 1.000 0.319 uiso h 4 . H17 0.1905 0.6595 0.1559 1.000 0.319 uiso h 4 . H18 0.0968 0.3795 0.1200 1.000 0.377 uiso h 4 . H19 0.0901 0.4787 0.0771 1.000 0.377 uiso h 4 . H20 0.1670 0.4171 0.0835 1.000 0.377 uiso h 4 . H21 0.5502 0.3775 0.0692 1.000 0.056 uiso h 4 . H22 0.5837 0.1446 0.1055 1.000 0.062 uiso h 4 . H23 0.3587 0.2112 0.1055 1.000 0.065 uiso h 4 . H24 0.4003 0.1976 0.0434 1.000 0.065 uiso h 4 . H25 0.7037 0.2145 0.0795 1.000 0.160 uiso h 4 . H26 0.7217 0.3225 0.0477 1.000 0.160 uiso h 4 . H27 0.6534 0.3139 0.0920 1.000 0.160 uiso h 4 . H28 0.6406 0.4028 -0.0179 1.000 0.159 uiso h 4 . H29 0.6759 0.3251 -0.0653 1.000 0.159 uiso h 4 . H30 0.5877 0.3375 -0.0623 1.000 0.159 uiso h 4 . H31 0.6577 0.1493 -0.0640 1.000 0.148 uiso h 4 . H32 0.7208 0.1474 -0.0124 1.000 0.148 uiso h 4 . H33 0.6448 0.0858 -0.0036 1.000 0.148 uiso h 4 . H34 0.3192 0.0348 0.1263 1.000 0.079 uiso h 4 . H35 0.2180 0.0130 0.2897 1.000 0.077 uiso h 4 . H36 0.0917 0.0777 0.2154 1.000 0.315 uiso h 4 . H37 0.0753 -0.0360 0.1894 1.000 0.315 uiso h 4 . H38 0.1270 -0.0216 0.2483 1.000 0.315 uiso h 4 . H39 0.1811 0.0800 0.0898 1.000 0.477 uiso h 4 . H40 0.1092 0.1114 0.1260 1.000 0.477 uiso h 4 . H41 0.1877 0.1625 0.1433 1.000 0.477 uiso h 4 . H42 0.1617 -0.1424 0.1634 1.000 0.429 uiso h 4 . H43 0.1440 -0.0798 0.1029 1.000 0.429 uiso h 4 . H44 0.2281 -0.1020 0.1235 1.000 0.429 uiso h 4 . H45 0.2018 0.1593 0.3537 1.000 0.071 uiso h 4 . H46 0.2024 0.1161 0.4211 1.000 0.071 uiso h 4 . H47 0.2005 0.3598 0.3379 1.000 0.086 uiso h 4 . H48 0.2020 0.4319 0.3966 1.000 0.086 uiso h 4 . H49 0.3187 0.2525 0.3195 1.000 0.069 uiso h 4 . H50 0.0659 0.2181 0.4969 1.000 0.153 uiso h 4 . H51 0.0231 0.1654 0.4411 1.000 0.153 uiso h 4 . H52 0.1069 0.1330 0.4575 1.000 0.153 uiso h 4 . H53 0.0649 0.4307 0.4068 1.000 0.144 uiso h 4 . H54 0.0232 0.3717 0.4593 1.000 0.144 uiso h 4 . H55 0.1069 0.4102 0.4696 1.000 0.144 uiso h 4 . H56 0.0602 0.1888 0.3445 1.000 0.134 uiso h 4 . H57 0.0199 0.2990 0.3487 1.000 0.134 uiso h 4 . H58 0.1021 0.2914 0.3236 1.000 0.134 uiso h 4 . H60 0.3576 0.7869 0.1838 1.000 0.202 uiso h 4 . H61 0.4139 0.7821 0.2401 1.000 0.202 uiso h 4 . H62 0.3854 0.6769 0.2088 1.000 0.202 uiso h 4 . H63 -0.1657 0.2450 0.1337 1.000 0.237 uiso h 4 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Cl1 0.154(3) -0.005(2) -0.003(3) 0.140(2) 0.036(3) 0.278(4) Cl2 0.262(7) 0.036(5) -0.003(7) 0.332(9) 0.166(7) 0.42(1) Cl3 0.231(6) 0.012(4) 0.101(6) 0.204(4) -0.121(6) 0.49(1) O1 0.058(2) -0.000(1) -0.007(1) 0.063(2) 0.003(1) 0.057(2) O2 0.056(2) 0.006(1) -0.005(1) 0.033(1) 0.003(1) 0.057(1) O3 0.060(2) -0.003(2) -0.007(2) 0.070(2) -0.005(2) 0.072(2) O4 0.063(2) 0.007(1) 0.006(1) 0.062(2) -0.004(1) 0.060(2) O5 0.071(2) 0.007(1) -0.002(1) 0.056(2) 0.007(1) 0.044(1) O6 0.118(3) -0.002(2) -0.016(2) 0.061(2) -0.012(2) 0.066(2) O7 0.066(2) -0.002(1) -0.002(1) 0.037(1) -0.009(1) 0.070(2) O8 0.079(2) -0.016(2) -0.010(1) 0.080(2) 0.005(1) 0.049(2) O9 0.076(3) 0.003(2) 0.012(2) 0.090(3) -0.004(2) 0.067(2) O10 0.076(2) 0.002(2) -0.002(2) 0.064(2) -0.011(1) 0.066(2) C1 0.055(3) -0.009(2) 0.005(2) 0.046(2) 0.008(2) 0.064(2) C2 0.066(3) 0.004(2) -0.000(2) 0.045(2) -0.007(2) 0.058(2) C3 0.064(3) 0.005(2) 0.001(2) 0.040(2) -0.002(2) 0.074(3) C4 0.066(3) 0.011(2) 0.002(2) 0.047(2) 0.004(2) 0.067(3) C5 0.057(3) 0.010(2) -0.001(2) 0.054(2) 0.000(2) 0.073(3) C6 0.062(3) 0.004(2) 0.010(2) 0.041(2) -0.000(2) 0.051(2) C7 0.075(4) 0.027(3) -0.011(3) 0.099(4) 0.015(3) 0.088(4) C8 0.058(5) 0.073(8) -0.004(5) 0.36(2) 0.03(1) 0.158(9) C9 0.129(9) 0.025(8) -0.08(1) 0.17(1) 0.15(1) 0.44(3) C10 0.116(9) 0.11(1) -0.11(1) 0.49(3) -0.21(2) 0.26(2) C11 0.063(3) 0.004(2) 0.016(2) 0.048(2) -0.004(2) 0.061(2) C12 0.048(2) 0.008(2) 0.009(2) 0.038(2) 0.005(2) 0.048(2) C13 0.043(2) -0.010(1) -0.008(2) 0.035(2) 0.007(1) 0.051(2) C14 0.065(3) 0.012(2) 0.011(2) 0.048(2) 0.001(2) 0.073(3) C15 0.052(3) 0.001(2) 0.004(2) 0.044(2) -0.006(2) 0.047(2) C16 0.049(3) 0.012(2) 0.006(2) 0.027(2) -0.007(2) 0.064(2) C17 0.047(2) -0.002(2) 0.006(2) 0.036(2) 0.005(2) 0.068(2) C18 0.093(4) -0.000(3) 0.032(3) 0.052(3) 0.011(2) 0.080(3) C19 0.072(5) -0.013(4) 0.030(5) 0.099(5) -0.036(5) 0.199(9) C20 0.121(6) 0.033(4) 0.086(5) 0.083(4) 0.064(5) 0.168(7) C21 0.130(7) 0.033(4) 0.066(5) 0.071(4) 0.008(4) 0.142(6) C22 0.054(3) 0.022(2) 0.012(2) 0.039(2) 0.021(2) 0.076(3) C23 0.057(3) 0.006(2) -0.003(2) 0.047(2) 0.006(2) 0.076(3) C24 0.069(3) -0.005(2) 0.009(2) 0.051(2) 0.009(2) 0.062(2) C25 0.071(3) 0.003(2) -0.004(2) 0.049(2) 0.004(2) 0.065(3) C26 0.060(3) -0.007(2) 0.005(2) 0.049(2) 0.003(2) 0.070(3) C27 0.070(3) -0.007(2) 0.008(2) 0.041(2) -0.000(2) 0.078(3) C28 0.068(3) 0.003(2) -0.004(2) 0.046(2) -0.008(2) 0.062(3) C29 0.051(3) 0.002(3) 0.006(2) 0.093(4) -0.006(3) 0.081(3) C30 0.075(6) -0.02(1) -0.015(5) 0.54(3) -0.11(1) 0.109(6) C31 0.13(1) -0.09(2) -0.15(2) 0.53(4) 0.32(3) 0.43(3) C32 0.088(7) 0.05(1) -0.08(1) 0.43(3) -0.37(3) 0.47(3) C33 0.071(3) 0.007(2) 0.002(2) 0.041(2) 0.004(2) 0.069(3) C34 0.063(3) -0.002(2) 0.003(2) 0.050(2) -0.002(2) 0.057(2) C35 0.053(3) -0.011(2) 0.008(2) 0.047(2) 0.000(2) 0.065(2) C36 0.052(3) 0.009(2) 0.005(2) 0.069(3) 0.006(2) 0.049(2) C37 0.069(3) 0.003(2) -0.014(2) 0.058(3) -0.000(2) 0.072(3) C38 0.053(3) -0.007(2) -0.003(2) 0.041(2) -0.012(2) 0.062(2) C39 0.046(3) 0.006(2) -0.009(2) 0.054(2) -0.007(2) 0.059(2) C40 0.073(4) -0.008(3) 0.003(3) 0.063(3) 0.003(3) 0.096(4) C41 0.055(4) -0.012(4) 0.025(4) 0.154(7) 0.049(5) 0.144(6) C42 0.070(4) -0.001(4) 0.028(4) 0.106(5) -0.013(5) 0.157(7) C43 0.060(4) 0.012(4) -0.032(3) 0.149(6) -0.002(4) 0.098(4) C44 0.055(3) -0.011(2) -0.010(2) 0.044(2) -0.001(2) 0.066(3) C45 0.136(8) 0.027(4) -0.013(6) 0.066(4) -0.008(4) 0.162(8) C46 0.115(8) 0.048(7) -0.008(7) 0.19(1) 0.040(8) 0.162(9) # GEOMETRY ############################################### loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cl1 C47 1.69(2) . . yes Cl2 C47 1.74(2) . . yes Cl3 C47 1.68(2) . . yes O1 C1 1.380(6) . . yes O2 C16 1.491(4) . . yes O2 C12 1.474(5) . . yes O3 C28 1.396(6) . . yes O4 C39 1.439(6) . . yes O5 C13 1.425(5) . . yes O6 C14 1.433(7) . . yes O7 C15 1.420(5) . . yes O8 C34 1.448(5) . . yes O9 C36 1.467(6) . . yes O10 C38 1.442(5) . . yes C1 C6 1.404(6) . . yes C1 C2 1.401(7) . . yes C2 C44 1.511(6) . . yes C2 C3 1.355(7) . . yes C3 C4 1.403(7) . . yes C3 H10 0.960 . . no C4 C7 1.526(8) . . yes C4 C5 1.400(7) . . yes C5 H11 0.960 . . no C5 C6 1.379(7) . . yes C6 C11 1.520(6) . . yes C7 C9 1.55(2) . . yes C7 C8 1.47(1) . . yes C7 C10 1.45(2) . . yes C8 H14 0.960 . . no C8 H13 0.960 . . no C8 H12 0.960 . . no C9 H17 0.960 . . no C9 H16 0.960 . . no C9 H15 0.960 . . no C10 H18 0.960 . . no C10 H19 0.960 . . no C10 H20 0.960 . . no C11 H1 0.960 . . no C11 C12 1.493(6) . . yes C11 H2 0.960 . . no C12 C13 1.535(5) . . yes C12 C17 1.517(5) . . yes C13 C14 1.576(6) . . yes C13 H21 0.960 . . no C14 C18 1.584(8) . . yes C14 C15 1.568(6) . . yes C15 H22 0.960 . . no C15 C16 1.544(6) . . yes C16 C22 1.485(6) . . yes C16 C17 1.528(6) . . yes C17 H23 0.960 . . no C17 H24 0.960 . . no C18 C19 1.49(1) . . yes C18 C21 1.556(9) . . yes C18 C20 1.53(1) . . yes C19 H26 0.960 . . no C19 H27 0.960 . . no C19 H25 0.960 . . no C20 H28 0.960 . . no C20 H29 0.960 . . no C20 H30 0.960 . . no C21 H33 0.960 . . no C21 H31 0.960 . . no C21 H32 0.960 . . no C22 H9 0.960 . . no C22 C23 1.516(7) . . yes C22 H8 0.960 . . no C23 C24 1.387(7) . . yes C23 C28 1.391(7) . . yes C24 H34 0.960 . . no C24 C25 1.389(7) . . yes C25 C29 1.524(7) . . yes C25 C26 1.403(7) . . yes C26 C27 1.350(7) . . yes C26 H35 0.960 . . no C27 C28 1.454(7) . . yes C27 C33 1.471(7) . . yes C29 C32 1.46(2) . . yes C29 C30 1.460(9) . . yes C29 C31 1.44(2) . . yes C30 H37 0.960 . . no C30 H36 0.960 . . no C30 H38 0.960 . . no C31 H39 0.960 . . no C31 H41 0.960 . . no C31 H40 0.960 . . no C32 H44 0.960 . . no C32 H43 0.960 . . no C32 H42 0.960 . . no C33 C34 1.541(6) . . yes C33 H4 0.960 . . no C33 H3 0.960 . . no C34 C39 1.524(6) . . yes C34 C35 1.539(7) . . yes C35 H46 0.960 . . no C35 C36 1.518(6) . . yes C35 H45 0.960 . . no C36 C40 1.602(8) . . yes C36 C37 1.518(7) . . yes C37 H47 0.960 . . no C37 H48 0.960 . . no C37 C38 1.564(7) . . yes C38 C39 1.532(6) . . yes C38 C44 1.534(6) . . yes C39 H49 0.960 . . no C40 C43 1.479(9) . . yes C40 C41 1.51(1) . . yes C40 C42 1.51(1) . . yes C41 H50 0.960 . . no C41 H51 0.960 . . no C41 H52 0.960 . . no C42 H53 0.960 . . no C42 H54 0.960 . . no C42 H55 0.960 . . no C43 H57 0.960 . . no C43 H56 0.960 . . no C43 H58 0.960 . . no C44 H6 0.960 . . no C44 H5 0.960 . . no C45 C46 1.40(2) . . yes C46 H62 0.960 . . no C46 H60 0.960 . . no C46 H61 0.960 . . no C47 H63 0.960 . . no C45 N1 1.17(2) . . yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C12 O2 C16 88.3(3) . . . yes C6 C1 C2 120.5(4) . . . yes O1 C1 C2 120.1(4) . . . yes O1 C1 C6 119.3(4) . . . yes C3 C2 C1 118.4(4) . . . yes C44 C2 C1 119.2(4) . . . yes C44 C2 C3 122.0(4) . . . yes H10 C3 C4 118.5 . . . no C2 C3 C4 123.3(5) . . . yes C2 C3 H10 118.2 . . . no C7 C4 C5 120.8(5) . . . yes C3 C4 C5 116.8(5) . . . yes C3 C4 C7 122.4(5) . . . yes H11 C5 C4 119.4 . . . no C6 C5 C4 121.9(4) . . . yes C6 C5 H11 118.7 . . . no C1 C6 C5 118.5(4) . . . yes C11 C6 C5 119.6(4) . . . yes C11 C6 C1 121.2(4) . . . yes C4 C7 C8 115.2(6) . . . yes C10 C7 C8 109.9(9) . . . yes C10 C7 C4 112.0(8) . . . yes C9 C7 C8 106.3(8) . . . yes C9 C7 C4 105.4(7) . . . yes C9 C7 C10 107.5(9) . . . yes H14 C8 H13 109.8 . . . no C7 C8 H13 109.9 . . . no C7 C8 H14 110.5 . . . no H12 C8 H13 109.4 . . . no H12 C8 H14 109.4 . . . no H12 C8 C7 107.8 . . . no H17 C9 H16 109.8 . . . no C7 C9 H16 108.2 . . . no C7 C9 H17 111.2 . . . no H15 C9 H16 109.4 . . . no H15 C9 H17 109.4 . . . no H15 C9 C7 108.9 . . . no H19 C10 H20 109.8 . . . no C7 C10 H20 109.4 . . . no C7 C10 H19 110.7 . . . no H18 C10 H20 109.4 . . . no H18 C10 H19 109.4 . . . no H18 C10 C7 108.1 . . . no C12 C11 H2 107.0 . . . no C6 C11 H2 106.8 . . . no C6 C11 C12 120.4(4) . . . yes H1 C11 H2 109.8 . . . no H1 C11 C12 106.2 . . . no H1 C11 C6 106.4 . . . no C13 C12 C17 111.9(3) . . . yes O2 C12 C17 89.0(3) . . . yes O2 C12 C13 106.2(3) . . . yes C11 C12 C17 125.2(4) . . . yes C11 C12 C13 109.3(3) . . . yes C11 C12 O2 112.3(3) . . . yes H21 C13 C12 107.1 . . . no C14 C13 C12 111.6(3) . . . yes C14 C13 H21 108.5 . . . no O5 C13 C12 111.6(3) . . . yes O5 C13 H21 107.9 . . . no O5 C13 C14 110.0(3) . . . yes C18 C14 C15 112.5(4) . . . yes O6 C14 C15 105.5(4) . . . yes O6 C14 C18 110.8(4) . . . yes C13 C14 C15 110.2(4) . . . yes C13 C14 C18 109.9(4) . . . yes C13 C14 O6 107.7(4) . . . yes C14 C15 C16 112.5(3) . . . yes O7 C15 C16 111.8(3) . . . yes O7 C15 C14 109.3(3) . . . yes H22 C15 C16 105.3 . . . no H22 C15 C14 108.9 . . . no H22 C15 O7 108.8 . . . no O2 C16 C22 114.1(3) . . . yes C15 C16 C22 111.5(3) . . . yes C15 C16 O2 102.3(3) . . . yes C17 C16 C22 124.0(4) . . . yes C17 C16 O2 87.9(3) . . . yes C17 C16 C15 112.7(3) . . . yes H23 C17 H24 109.8 . . . no C16 C17 H24 114.9 . . . no C16 C17 H23 115.2 . . . no C12 C17 H24 114.8 . . . no C12 C17 H23 115.2 . . . no C12 C17 C16 85.4(3) . . . yes C21 C18 C14 112.2(4) . . . yes C19 C18 C14 112.9(5) . . . yes C19 C18 C21 106.6(6) . . . yes C20 C18 C14 109.5(5) . . . yes C20 C18 C21 106.8(5) . . . yes C20 C18 C19 108.6(6) . . . yes H26 C19 C18 109.2 . . . no H25 C19 C18 109.3 . . . no H25 C19 H26 109.4 . . . no H27 C19 C18 109.7 . . . no H27 C19 H26 109.8 . . . no H27 C19 H25 109.4 . . . no C18 C20 H28 108.6 . . . no H29 C20 H28 109.4 . . . no H29 C20 C18 109.9 . . . no H30 C20 H28 109.4 . . . no H30 C20 C18 109.8 . . . no H30 C20 H29 109.8 . . . no C18 C21 H31 109.5 . . . no H33 C21 H31 109.4 . . . no H33 C21 C18 109.0 . . . no H32 C21 H31 109.4 . . . no H32 C21 C18 109.7 . . . no H32 C21 H33 109.8 . . . no C23 C22 H9 107.0 . . . no C16 C22 H9 106.9 . . . no C16 C22 C23 119.5(4) . . . yes H8 C22 H9 109.8 . . . no H8 C22 C23 106.7 . . . no H8 C22 C16 106.7 . . . no C24 C23 C28 119.1(5) . . . yes C22 C23 C28 120.7(4) . . . yes C22 C23 C24 120.3(4) . . . yes H34 C24 C25 119.6 . . . no C23 C24 C25 121.6(4) . . . yes C23 C24 H34 118.8 . . . no C24 C25 C29 121.9(4) . . . yes C26 C25 C29 120.4(4) . . . yes C26 C25 C24 117.6(5) . . . yes H35 C26 C25 118.0 . . . no C27 C26 C25 123.7(5) . . . yes C27 C26 H35 118.3 . . . no C26 C27 C33 124.8(5) . . . yes C28 C27 C33 118.3(5) . . . yes C28 C27 C26 117.0(4) . . . yes C27 C28 O3 121.8(4) . . . yes C23 C28 O3 117.8(4) . . . yes C23 C28 C27 120.4(5) . . . yes C25 C29 C30 117.7(5) . . . yes C32 C29 C30 104.8(8) . . . yes C32 C29 C25 109.7(7) . . . yes C31 C29 C30 104(1) . . . yes C31 C29 C25 110(1) . . . yes C31 C29 C32 109(1) . . . yes H38 C30 H36 109.4 . . . no C29 C30 H36 110.7 . . . no C29 C30 H38 109.1 . . . no H37 C30 H36 109.4 . . . no H37 C30 H38 109.8 . . . no H37 C30 C29 108.5 . . . no H40 C31 H39 109.4 . . . no H41 C31 H39 109.4 . . . no H41 C31 H40 109.8 . . . no C29 C31 H39 108.1 . . . no C29 C31 H40 110.2 . . . no C29 C31 H41 109.9 . . . no H44 C32 C29 110.2 . . . no H42 C32 C29 109.6 . . . no H42 C32 H44 109.4 . . . no H43 C32 C29 108.4 . . . no H43 C32 H44 109.8 . . . no H43 C32 H42 109.4 . . . no H3 C33 C34 107.4 . . . no H4 C33 C34 108.0 . . . no H4 C33 H3 109.8 . . . no C27 C33 C34 116.5(4) . . . yes C27 C33 H3 107.1 . . . no C27 C33 H4 107.9 . . . no C39 C34 O8 111.7(4) . . . yes C35 C34 O8 106.5(3) . . . yes C35 C34 C39 109.4(4) . . . yes C33 C34 O8 107.3(4) . . . yes C33 C34 C39 111.2(4) . . . yes C33 C34 C35 110.6(4) . . . yes C34 C35 H46 108.5 . . . no C36 C35 H46 108.2 . . . no C36 C35 C34 114.3(4) . . . yes H45 C35 H46 109.8 . . . no H45 C35 C34 108.0 . . . no H45 C35 C36 108.1 . . . no C40 C36 O9 106.6(4) . . . yes C35 C36 O9 108.7(4) . . . yes C35 C36 C40 112.4(4) . . . yes C37 C36 O9 107.8(4) . . . yes C37 C36 C40 110.5(4) . . . yes C37 C36 C35 110.6(4) . . . yes H47 C37 C38 108.3 . . . no C36 C37 C38 114.2(4) . . . yes C36 C37 H47 108.3 . . . no H48 C37 C38 108.0 . . . no H48 C37 H47 109.8 . . . no H48 C37 C36 108.1 . . . no C39 C38 C44 112.4(4) . . . yes O10 C38 C44 106.6(3) . . . yes O10 C38 C39 111.2(3) . . . yes C37 C38 C44 110.4(4) . . . yes C37 C38 C39 108.6(4) . . . yes C37 C38 O10 107.5(4) . . . yes C34 C39 O4 108.6(3) . . . yes C38 C39 O4 109.5(3) . . . yes C38 C39 C34 118.2(4) . . . yes H49 C39 O4 113.6 . . . no H49 C39 C34 103.8 . . . no H49 C39 C38 103.2 . . . no C41 C40 C43 110.0(6) . . . yes C42 C40 C43 109.3(5) . . . yes C42 C40 C41 108.3(6) . . . yes C36 C40 C43 111.2(5) . . . yes C36 C40 C41 108.2(5) . . . yes C36 C40 C42 109.8(5) . . . yes H51 C41 C40 109.2 . . . no H52 C41 C40 110.4 . . . no H52 C41 H51 109.8 . . . no H50 C41 C40 108.7 . . . no H50 C41 H51 109.4 . . . no H50 C41 H52 109.4 . . . no H53 C42 H55 109.4 . . . no H54 C42 H55 109.8 . . . no H54 C42 H53 109.4 . . . no C40 C42 H55 110.4 . . . no C40 C42 H53 108.3 . . . no C40 C42 H54 109.5 . . . no H56 C43 C40 109.7 . . . no H58 C43 C40 109.7 . . . no H58 C43 H56 109.4 . . . no H57 C43 C40 108.9 . . . no H57 C43 H56 109.4 . . . no H57 C43 H58 109.8 . . . no C2 C44 H5 107.5 . . . no H6 C44 H5 109.8 . . . no H6 C44 C2 107.4 . . . no C38 C44 H5 106.7 . . . no C38 C44 C2 118.1(4) . . . yes C38 C44 H6 107.2 . . . no N1 C45 C46 178(1) . . . yes H61 C46 H60 109.4 . . . no C45 C46 H60 109.7 . . . no C45 C46 H61 108.9 . . . no H62 C46 H60 109.4 . . . no H62 C46 H61 109.8 . . . no H62 C46 C45 109.7 . . . no H63 C47 Cl1 112.9 . . . no Cl3 C47 Cl1 111.0(9) . . . yes Cl3 C47 H63 103.4 . . . no Cl2 C47 Cl1 109.1(9) . . . yes Cl2 C47 H63 106.3 . . . no Cl2 C47 Cl3 114(1) . . . yes 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 ? ? ? ? ? . . . . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? . . ? # Attachment 'neri12-final-corr.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 771088' #TrackingRef 'neri12-final-corr.cif' _chemical_name_systematic ; ; _chemical_compound_source ; ; _chemical_formula_iupac ? _chemical_formula_analytical ? _chemical_formula_sum 'C44 H66 O10' _chemical_formula_moiety 'C44 H66 O10' _chemical_formula_structural ? _chemical_formula_weight 754.96 _chemical_melting_point ? _computing_data_collection ; MSC/AFC DiffractometerControl Software (MSC,1988) ; _computing_cell_refinement ; MSC/AFC DiffractometerControl Software (MSC,1988) ; _computing_data_reduction ;TEXSAN Process (MSC,1985) ; _computing_structure_solution ; SIR2008 (part of IL MILIONE structure determination and refinement package) Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R.: J. Appl. Crystallogr. 40, 609-613 (2007) ; _computing_structure_refinement ; SIR2008 (part of IL MILIONE structure determination and refinement package) Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R.: J. Appl. Crystallogr. 40, 609-613 (2007) ; _computing_molecular_graphics ; SIR2008 (part of IL MILIONE structure determination and refinement package) Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R.: J. Appl. Crystallogr. 40, 609-613 (2007) ; _computing_publication_material ; SIR2008 (part of IL MILIONE structure determination and refinement package) Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R.: J. Appl. Crystallogr. 40, 609-613 (2007) ; _cell_length_a 16.868(3) _cell_length_b 12.789(3) _cell_length_c 20.295(4) _cell_angle_alpha 90.00 _cell_angle_beta 102.33(2) _cell_angle_gamma 90.00 _cell_volume 4277.2(15) _cell_formula_units_Z 4 _cell_measurement_radiation CuK\a _cell_measurement_wavelength 1.54178 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 15.00 _cell_measurement_theta_max 30.00 _cell_measurement_temperature 293 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _exptl_crystal_description prismatic _exptl_crystal_colour colourlesss _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.173 _exptl_crystal_F_000 1640 _exptl_absorpt_coefficient_mu 0.660 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 0.821 _exptl_absorpt_correction_T_max 0.877 _diffrn_ambient_temperature 293 _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'rotation anode generator' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation detector' _diffrn_measurement_device 'Rigaku AFC-5 Diffractometer' _diffrn_measurement_method 'profile data from \q/2\q scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 10 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 0 0 0 1 -1 1 0 2 _diffrn_reflns_number 7365 _diffrn_reflns_av_R_equivalents 0.071 _diffrn_reflns_av_unetI/netI 4.460 _diffrn_reflns_reduction_process ? _diffrn_reflns_theta_min 2.68 _diffrn_reflns_theta_max 62.10 _diffrn_reflns_theta_full 62.10 _diffrn_measured_fraction_theta_max 62.10 _diffrn_measured_fraction_theta_full 62.10 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -23 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'H ' 264 'hydrogen ' 0.0000 0.0000 ' Int. Tab. C, 4.2.6.8, 6.1.1.4' 'C ' 176 'carbon ' 0.0181 0.0091 ' Int. Tab. C, 4.2.6.8, 6.1.1.4' 'O ' 40 'oxygen ' 0.0492 0.0322 ' Int. Tab. C, 4.2.6.8, 6.1.1.4' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _reflns_number_total 6750 _reflns_number_gt 4452 _reflns_threshold_expression ' F >3.0 \s(F) ' _reflns_limit_h_max 19 _reflns_limit_h_min 0 _reflns_limit_k_max 14 _reflns_limit_k_min 0 _reflns_limit_l_max 22 _reflns_limit_l_min -23 _reflns_d_resolution_high 0.872 _reflns_d_resolution_low 16.479 _refine_ls_structure_factor_coef F _refine_ls_extinction_method none _refine_ls_extinction_expression ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? _refine_ls_abs_structure_details ; ; _refine_ls_matrix_type Full _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/(15.5792+0.3658*F+0.0015*F^2^) ; _refine_ls_number_reflns 3960 _refine_ls_number_parameters 487 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.164 _refine_ls_R_factor_gt 0.078 _refine_ls_wR_factor_all 0.168 _refine_ls_wR_factor_gt 0.103 _refine_ls_wR_factor_ref 0.103 _refine_ls_goodness_of_fit_all 0.860 _refine_ls_goodness_of_fit_gt 0.953 _refine_ls_goodness_of_fit_ref 0.953 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 0.352 _refine_diff_density_min -0.240 _refine_diff_density_rms 0.060 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol _atom_site_symmetry_multiplicity O1 0.6621(2) 0.7841(3) 0.1972(2) 1.000 0.062(1) uani o 4 O2 0.6393(2) 0.5819(3) 0.1580(2) 1.000 0.053(1) uani o 4 O3 0.5508(2) 0.7266(3) 0.0109(2) 1.000 0.064(1) uani o 4 O4 0.5855(2) 0.9067(3) 0.0778(2) 1.000 0.058(1) uani o 4 O5 0.7389(3) 0.4065(4) 0.2924(2) 1.000 0.084(2) uani o 4 O6 0.6661(2) 0.2830(3) 0.2056(2) 1.000 0.062(1) uani o 4 O7 0.5908(2) 0.3233(3) 0.0851(2) 1.000 0.055(1) uani o 4 O8 0.5764(2) 1.0545(3) -0.0253(2) 1.000 0.067(1) uani o 4 O9 0.6840(2) 1.2072(3) 0.0097(2) 1.000 0.066(2) uani o 4 O10 0.6281(2) 1.1073(3) 0.1199(2) 1.000 0.060(1) uani o 4 C1 0.7446(3) 0.7945(4) 0.2021(2) 1.000 0.046(2) uani c 4 C2 0.7748(3) 0.8930(4) 0.1960(2) 1.000 0.043(2) uani c 4 C3 0.8591(3) 0.9043(4) 0.2023(3) 1.000 0.049(2) uani c 4 C4 0.9109(3) 0.8183(4) 0.2131(3) 1.000 0.052(2) uani c 4 C5 0.8772(3) 0.7224(4) 0.2220(3) 1.000 0.054(2) uani c 4 C6 0.7948(3) 0.7086(4) 0.2206(3) 1.000 0.049(2) uani c 4 C7 1.0027(3) 0.8346(5) 0.2176(3) 1.000 0.068(2) uani c 4 C8 1.0154(4) 0.8914(8) 0.1557(4) 1.000 0.118(4) uani c 4 C9 1.0344(4) 0.9058(6) 0.2788(4) 1.000 0.099(3) uani c 4 C10 1.0498(4) 0.7326(7) 0.2271(6) 1.000 0.132(5) uani c 4 C11 0.7644(3) 0.6121(4) 0.2490(3) 1.000 0.053(2) uani c 4 C12 0.7100(3) 0.5332(4) 0.2037(3) 1.000 0.049(2) uani c 4 C13 0.6743(3) 0.4563(4) 0.2464(3) 1.000 0.054(2) uani c 4 C14 0.6165(3) 0.3746(4) 0.2030(3) 1.000 0.052(2) uani c 4 C15 0.5907(3) 0.4116(4) 0.1284(3) 1.000 0.046(2) uani c 4 C16 0.6444(3) 0.4980(4) 0.1092(2) 1.000 0.044(2) uani c 4 C17 0.7342(3) 0.4830(4) 0.1434(2) 1.000 0.049(2) uani c 4 C18 0.5428(3) 0.3499(5) 0.2358(3) 1.000 0.065(2) uani c 4 C19 0.5707(5) 0.3063(7) 0.3070(3) 1.000 0.104(4) uani c 4 C20 0.4889(4) 0.2662(5) 0.1929(3) 1.000 0.076(3) uani c 4 C21 0.4901(5) 0.4458(6) 0.2360(5) 1.000 0.109(4) uani c 4 C22 0.6175(3) 0.5241(5) 0.0360(3) 1.000 0.057(2) uani c 4 C23 0.6605(3) 0.6114(4) 0.0071(2) 1.000 0.047(2) uani c 4 C24 0.7347(3) 0.5925(4) -0.0108(3) 1.000 0.053(2) uani c 4 C25 0.7746(3) 0.6688(4) -0.0400(3) 1.000 0.053(2) uani c 4 C26 0.7356(3) 0.7649(4) -0.0551(3) 1.000 0.052(2) uani c 4 C27 0.6601(3) 0.7853(4) -0.0385(2) 1.000 0.047(2) uani c 4 C28 0.6251(3) 0.7090(4) -0.0058(2) 1.000 0.048(2) uani c 4 C29 0.8577(4) 0.6452(5) -0.0569(3) 1.000 0.073(3) uani c 4 C30 0.8905(5) 0.7379(7) -0.0878(5) 1.000 0.109(4) uani c 4 C31 0.9164(5) 0.6195(9) 0.0105(5) 1.000 0.132(5) uani c 4 C32 0.8511(7) 0.5533(9) -0.1040(6) 1.000 0.166(7) uani c 4 C33 0.6182(3) 0.8890(4) -0.0577(3) 1.000 0.055(2) uani c 4 C34 0.6440(3) 0.9826(4) -0.0094(3) 1.000 0.049(2) uani c 4 C35 0.7194(3) 1.0361(4) -0.0237(3) 1.000 0.051(2) uani c 4 C36 0.7486(3) 1.1295(4) 0.0218(3) 1.000 0.051(2) uani c 4 C37 0.7622(3) 1.0926(4) 0.0954(3) 1.000 0.054(2) uani c 4 C38 0.6933(3) 1.0335(4) 0.1160(2) 1.000 0.046(2) uani c 4 C39 0.6587(3) 0.9480(4) 0.0634(2) 1.000 0.044(2) uani c 4 C40 0.8256(3) 1.1819(4) 0.0061(3) 1.000 0.056(2) uani c 4 C41 0.8081(4) 1.2257(6) -0.0654(3) 1.000 0.084(3) uani c 4 C42 0.8516(5) 1.2765(6) 0.0534(4) 1.000 0.092(3) uani c 4 C43 0.8970(4) 1.1057(6) 0.0131(4) 1.000 0.097(3) uani c 4 C44 0.7191(3) 0.9885(4) 0.1875(3) 1.000 0.054(2) uani c 4 H1c39 0.7001 0.8954 0.0680 1.000 0.058 uiso h 4 H2c3 0.8815 0.9724 0.1981 1.000 0.063 uiso h 4 H3c5 0.9119 0.6620 0.2287 1.000 0.070 uiso h 4 H4c37 0.8094 1.0487 0.1042 1.000 0.070 uiso h 4 H5c37 0.7722 1.1541 0.1230 1.000 0.070 uiso h 4 H6c15 0.5377 0.4420 0.1233 1.000 0.060 uiso h 4 H7c28 0.7593 0.5248 -0.0021 1.000 0.069 uiso h 4 H8c13 0.6411 0.4947 0.2709 1.000 0.070 uiso h 4 H9c44 0.6707 0.9700 0.2024 1.000 0.071 uiso h 4 H10c44 0.7474 1.0426 0.2160 1.000 0.071 uiso h 4 H11c22 0.5609 0.5417 0.0281 1.000 0.074 uiso h 4 H12c22 0.6245 0.4622 0.0112 1.000 0.074 uiso h 4 H13c17 0.7512 0.4114 0.1503 1.000 0.064 uiso h 4 H14c17 0.7732 0.5211 0.1246 1.000 0.064 uiso h 4 H15c33 0.5612 0.8785 -0.0610 1.000 0.071 uiso h 4 H16c33 0.6278 0.9081 -0.1011 1.000 0.071 uiso h 4 H17c26 0.7606 0.8180 -0.0773 1.000 0.067 uiso h 4 H18c35 0.7078 1.0600 -0.0696 1.000 0.067 uiso h 4 H19c35 0.7625 0.9856 -0.0175 1.000 0.067 uiso h 4 H20c11 0.8115 0.5738 0.2713 1.000 0.069 uiso h 4 H21c11 0.7347 0.6355 0.2817 1.000 0.069 uiso h 4 H22c20 0.5066 0.1983 0.2100 1.000 0.098 uiso h 4 H23c20 0.4332 0.2761 0.1955 1.000 0.098 uiso h 4 H24c20 0.4938 0.2716 0.1467 1.000 0.098 uiso h 4 H25c42 0.8885 1.2534 0.0935 1.000 0.119 uiso h 4 H26c42 0.8775 1.3288 0.0313 1.000 0.119 uiso h 4 H27c42 0.8041 1.3057 0.0652 1.000 0.119 uiso h 4 H28c41 0.7895 1.2965 -0.0645 1.000 0.109 uiso h 4 H29c41 0.8567 1.2242 -0.0829 1.000 0.109 uiso h 4 H30c41 0.7669 1.1843 -0.0937 1.000 0.109 uiso h 4 H31c43 0.8955 1.0719 -0.0294 1.000 0.126 uiso h 4 H32c43 0.9473 1.1429 0.0267 1.000 0.126 uiso h 4 H33c43 0.8927 1.0540 0.0465 1.000 0.126 uiso h 4 H34c9 1.0515 0.8639 0.3185 1.000 0.129 uiso h 4 H35c9 1.0795 0.9459 0.2707 1.000 0.129 uiso h 4 H36c9 0.9919 0.9523 0.2851 1.000 0.129 uiso h 4 H37c21 0.4490 0.4495 0.1952 1.000 0.141 uiso h 4 H38c21 0.4647 0.4414 0.2740 1.000 0.141 uiso h 4 H39c21 0.5234 0.5073 0.2399 1.000 0.141 uiso h 4 H40c10 1.0517 0.7040 0.1838 1.000 0.172 uiso h 4 H41c10 1.1041 0.7433 0.2526 1.000 0.172 uiso h 4 H42c10 1.0219 0.6850 0.2509 1.000 0.172 uiso h 4 H43c30 0.9221 0.7812 -0.0533 1.000 0.142 uiso h 4 H44c30 0.9241 0.7136 -0.1173 1.000 0.142 uiso h 4 H45c30 0.8460 0.7776 -0.1131 1.000 0.142 uiso h 4 H46c19 0.5793 0.3626 0.3390 1.000 0.135 uiso h 4 H47c19 0.5296 0.2603 0.3168 1.000 0.135 uiso h 4 H48c19 0.6203 0.2681 0.3100 1.000 0.135 uiso h 4 H49c8 1.0156 0.9654 0.1636 1.000 0.153 uiso h 4 H50c8 1.0662 0.8711 0.1453 1.000 0.153 uiso h 4 H51c8 0.9719 0.8740 0.1185 1.000 0.153 uiso h 4 H52c31 0.9155 0.5456 0.0185 1.000 0.171 uiso h 4 H53c31 0.9703 0.6404 0.0078 1.000 0.171 uiso h 4 H54c31 0.9003 0.6561 0.0468 1.000 0.171 uiso h 4 H55c32 0.8380 0.5769 -0.1500 1.000 0.216 uiso h 4 H56c32 0.9024 0.5179 -0.0956 1.000 0.216 uiso h 4 H57c32 0.8097 0.5062 -0.0962 1.000 0.216 uiso h 4 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 O1 0.036(2) -0.004(2) 0.015(2) 0.064(2) -0.006(2) 0.086(3) O2 0.049(2) -0.001(2) -0.007(2) 0.047(2) -0.008(2) 0.053(2) O3 0.036(2) -0.009(2) 0.007(2) 0.079(3) -0.007(2) 0.076(3) O4 0.038(2) -0.007(2) 0.007(2) 0.072(2) -0.001(2) 0.061(2) O5 0.086(3) -0.026(2) -0.018(2) 0.081(3) 0.017(2) 0.069(3) O6 0.069(2) 0.003(2) -0.002(2) 0.047(2) 0.005(2) 0.063(2) O7 0.060(2) 0.001(2) 0.005(2) 0.043(2) -0.008(2) 0.058(2) O8 0.043(2) 0.011(2) -0.005(2) 0.065(2) 0.009(2) 0.084(3) O9 0.067(2) 0.014(2) 0.019(2) 0.052(2) 0.012(2) 0.078(3) O10 0.055(2) 0.019(2) 0.016(2) 0.051(2) -0.004(2) 0.075(3) C1 0.038(3) -0.001(2) 0.004(2) 0.057(3) -0.011(2) 0.041(3) C2 0.046(3) -0.009(2) 0.005(2) 0.040(3) -0.011(2) 0.039(3) C3 0.039(3) -0.006(2) 0.001(2) 0.052(3) 0.004(2) 0.051(3) C4 0.039(3) -0.004(2) -0.007(2) 0.049(3) -0.005(3) 0.060(3) C5 0.039(3) -0.003(2) -0.002(2) 0.057(3) -0.003(3) 0.061(3) C6 0.046(3) -0.005(2) -0.007(2) 0.047(3) 0.003(2) 0.046(3) C7 0.038(3) -0.003(3) 0.007(3) 0.075(4) 0.011(3) 0.087(4) C8 0.058(4) -0.006(5) 0.037(4) 0.19(1) 0.040(7) 0.119(7) C9 0.049(4) -0.026(4) -0.008(4) 0.117(6) -0.009(5) 0.120(6) C10 0.047(4) 0.020(4) 0.033(6) 0.102(6) 0.010(7) 0.25(1) C11 0.051(3) -0.004(2) -0.006(2) 0.044(3) -0.002(2) 0.057(3) C12 0.042(3) -0.003(2) -0.002(2) 0.047(3) -0.010(2) 0.051(3) C13 0.048(3) -0.013(3) 0.002(2) 0.061(3) -0.004(3) 0.048(3) C14 0.055(3) -0.014(3) 0.005(2) 0.052(3) -0.003(2) 0.046(3) C15 0.040(3) 0.004(2) 0.006(2) 0.042(3) -0.007(2) 0.054(3) C16 0.040(2) -0.002(2) 0.010(2) 0.040(3) -0.007(2) 0.051(3) C17 0.041(3) -0.006(2) 0.004(2) 0.058(3) -0.003(3) 0.047(3) C18 0.059(3) -0.029(3) 0.021(3) 0.078(4) -0.016(3) 0.061(4) C19 0.115(6) -0.060(6) 0.023(4) 0.143(7) -0.011(4) 0.057(4) C20 0.071(4) -0.034(3) 0.035(3) 0.077(4) -0.021(4) 0.087(5) C21 0.092(5) -0.025(5) 0.073(5) 0.100(6) -0.046(6) 0.156(8) C22 0.052(3) -0.015(3) -0.000(2) 0.063(4) 0.009(3) 0.051(3) C23 0.047(3) -0.009(2) -0.007(2) 0.044(3) 0.001(2) 0.042(3) C24 0.054(3) -0.001(3) -0.000(2) 0.051(3) 0.005(3) 0.050(3) C25 0.063(3) -0.010(3) 0.009(2) 0.052(3) 0.001(3) 0.044(3) C26 0.053(3) -0.001(3) 0.003(2) 0.058(3) -0.003(2) 0.040(3) C27 0.044(3) -0.001(2) -0.001(2) 0.048(3) -0.005(2) 0.044(3) C28 0.046(3) -0.017(2) -0.003(2) 0.051(3) -0.007(2) 0.043(3) C29 0.075(4) 0.014(3) 0.030(3) 0.076(4) 0.021(4) 0.075(4) C30 0.082(5) 0.015(5) 0.052(5) 0.119(7) 0.042(6) 0.139(7) C31 0.083(5) 0.048(6) 0.034(5) 0.19(1) 0.060(7) 0.122(7) C32 0.18(1) -0.022(8) 0.12(1) 0.15(1) -0.060(9) 0.20(1) C33 0.058(3) 0.001(3) -0.002(2) 0.055(3) -0.008(3) 0.046(3) C34 0.034(2) 0.002(2) 0.000(2) 0.054(3) -0.003(3) 0.056(3) C35 0.046(3) 0.004(2) 0.005(2) 0.047(3) -0.001(2) 0.057(3) C36 0.047(3) 0.006(2) 0.005(2) 0.041(3) -0.005(2) 0.060(3) C37 0.054(3) -0.011(2) -0.005(2) 0.048(3) -0.004(2) 0.052(3) C38 0.043(3) 0.004(2) 0.006(2) 0.047(3) -0.003(2) 0.046(3) C39 0.029(2) -0.001(2) 0.001(2) 0.052(3) 0.000(2) 0.048(3) C40 0.059(3) -0.010(3) 0.016(3) 0.053(3) 0.000(3) 0.058(3) C41 0.089(5) -0.031(4) 0.014(4) 0.092(5) -0.007(4) 0.071(4) C42 0.106(6) -0.043(4) 0.018(4) 0.081(5) -0.021(4) 0.087(5) C43 0.053(4) -0.000(4) 0.033(4) 0.114(6) 0.020(5) 0.129(7) C44 0.052(3) -0.008(2) 0.009(3) 0.051(3) -0.016(3) 0.059(3) # GEOMETRY ############################################### loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.381(6) . . yes O2 C12 1.481(7) . . yes O2 C16 1.476(6) . . yes O3 C28 1.384(6) . . yes O4 C39 1.429(5) . . yes O5 C13 1.424(8) . . yes O6 C14 1.433(6) . . yes O7 C15 1.431(6) . . yes O8 C34 1.447(6) . . yes O9 C36 1.456(6) . . yes O10 C38 1.464(6) . . yes C1 C2 1.374(7) . . yes C1 C6 1.388(7) . . yes C2 C3 1.407(7) . . yes C2 C44 1.529(7) . . yes C3 C4 1.392(7) . . yes C3 H2c3 0.960 . . no C4 C5 1.380(7) . . yes C4 C7 1.547(7) . . yes C5 C6 1.396(7) . . yes C5 H3c5 0.960 . . no C6 C11 1.499(7) . . yes C7 C8 1.51(1) . . yes C7 C9 1.54(1) . . yes C7 C10 1.52(1) . . yes C8 H49c8 0.960 . . no C8 H50c8 0.960 . . no C8 H51c8 0.960 . . no C9 H34c9 0.960 . . no C9 H35c9 0.960 . . no C9 H36c9 0.960 . . no C10 H40c10 0.960 . . no C10 H41c10 0.960 . . no C10 H42c10 0.960 . . no C11 C12 1.532(8) . . yes C11 H20c11 0.960 . . no C11 H21c11 0.960 . . no C12 C13 1.518(7) . . yes C12 C17 1.513(7) . . yes C13 C14 1.566(8) . . yes C13 H8c13 0.960 . . no C14 C15 1.558(8) . . yes C14 C18 1.563(7) . . yes C15 C16 1.530(7) . . yes C15 H6c15 0.960 . . no C16 C17 1.538(7) . . yes C16 C22 1.495(8) . . yes C17 H13c17 0.960 . . no C17 H14c17 0.960 . . no C18 C19 1.53(1) . . yes C18 C20 1.55(1) . . yes C18 C21 1.52(1) . . yes C19 H46c19 0.960 . . no C19 H47c19 0.960 . . no C19 H48c19 0.960 . . no C20 H22c20 0.960 . . no C20 H23c20 0.960 . . no C20 H24c20 0.960 . . no C21 H37c21 0.960 . . no C21 H38c21 0.960 . . no C21 H39c21 0.960 . . no C22 C23 1.516(7) . . yes C22 H11c22 0.960 . . no C22 H12c22 0.960 . . no C23 C24 1.397(7) . . yes C23 C28 1.384(7) . . yes C24 C25 1.389(7) . . yes C24 H7c28 0.960 . . no C25 C26 1.398(8) . . yes C25 C29 1.542(8) . . yes C26 C27 1.410(7) . . yes C26 H17c26 0.960 . . no C27 C28 1.381(7) . . yes C27 C33 1.514(8) . . yes C29 C30 1.50(1) . . yes C29 C31 1.54(1) . . yes C29 C32 1.50(1) . . yes C30 H43c30 0.960 . . no C30 H44c30 0.960 . . no C30 H45c30 0.960 . . no C31 H52c31 0.960 . . no C31 H53c31 0.960 . . no C31 H54c31 0.960 . . no C32 H55c32 0.960 . . no C32 H56c32 0.960 . . no C32 H57c32 0.960 . . no C33 C34 1.549(8) . . yes C33 H15c33 0.960 . . no C33 H16c33 0.960 . . no C34 C35 1.525(7) . . yes C34 C39 1.512(7) . . yes C35 C36 1.527(8) . . yes C35 H18c35 0.960 . . no C35 H19c35 0.960 . . no C36 C37 1.535(8) . . yes C36 C40 1.554(7) . . yes C37 C38 1.519(7) . . yes C37 H4c37 0.960 . . no C37 H5c37 0.960 . . no C38 C39 1.553(7) . . yes C38 C44 1.534(8) . . yes C39 H1c39 0.960 . . no C40 C41 1.525(9) . . yes C40 C42 1.55(1) . . yes C40 C43 1.533(9) . . yes C41 H28c41 0.960 . . no C41 H29c41 0.960 . . no C41 H30c41 0.960 . . no C42 H25c42 0.960 . . no C42 H26c42 0.960 . . no C42 H27c42 0.960 . . no C43 H31c43 0.960 . . no C43 H32c43 0.960 . . no C43 H33c43 0.960 . . no C44 H9c44 0.960 . . no C44 H10c44 0.960 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C12 O2 C16 87.7(3) . . . yes C2 C1 O1 118.0(4) . . . yes C6 C1 O1 119.3(4) . . . yes C6 C1 C2 122.2(5) . . . yes C3 C2 C44 120.8(4) . . . yes C1 C2 C44 120.8(4) . . . yes C1 C2 C3 118.2(5) . . . yes C2 C3 H2c3 119.6 . . . no C4 C3 H2c3 119.0 . . . no C4 C3 C2 121.4(5) . . . yes C5 C4 C7 123.2(5) . . . yes C3 C4 C7 119.3(5) . . . yes C3 C4 C5 117.5(5) . . . yes H3c5 C5 C4 118.6 . . . no C6 C5 C4 123.0(5) . . . yes C6 C5 H3c5 118.4 . . . no C5 C6 C1 116.9(5) . . . yes C11 C6 C1 121.1(4) . . . yes C11 C6 C5 121.1(5) . . . yes C10 C7 C8 110.9(6) . . . yes C9 C7 C8 107.6(6) . . . yes C9 C7 C10 108.8(6) . . . yes C4 C7 C8 109.6(6) . . . yes C4 C7 C10 112.4(5) . . . yes C4 C7 C9 107.3(5) . . . yes H51c8 C8 H49c8 109.5 . . . no H50c8 C8 H49c8 109.4 . . . no H50c8 C8 H51c8 109.5 . . . no C7 C8 H49c8 109.4 . . . no C7 C8 H51c8 108.8 . . . no C7 C8 H50c8 110.2 . . . no H35c9 C9 C7 109.2 . . . no H36c9 C9 C7 109.5 . . . no H36c9 C9 H35c9 109.5 . . . no H34c9 C9 C7 109.7 . . . no H34c9 C9 H35c9 109.5 . . . no H34c9 C9 H36c9 109.5 . . . no H40c10 C10 C7 109.3 . . . no H42c10 C10 C7 108.1 . . . no H42c10 C10 H40c10 109.4 . . . no H41c10 C10 C7 111.0 . . . no H41c10 C10 H40c10 109.5 . . . no H41c10 C10 H42c10 109.5 . . . no H20c11 C11 H21c11 109.5 . . . no C12 C11 H21c11 106.6 . . . no C12 C11 H20c11 106.1 . . . no C6 C11 H21c11 106.3 . . . no C6 C11 H20c11 106.5 . . . no C6 C11 C12 121.4(5) . . . yes C13 C12 C17 113.3(4) . . . yes O2 C12 C17 89.6(4) . . . yes O2 C12 C13 105.4(4) . . . yes C11 C12 C17 122.3(4) . . . yes C11 C12 C13 110.0(4) . . . yes C11 C12 O2 113.4(4) . . . yes C14 C13 O5 111.5(5) . . . yes H8c13 C13 O5 109.8 . . . no H8c13 C13 C14 105.7 . . . no C12 C13 O5 108.9(4) . . . yes C12 C13 C14 112.7(4) . . . yes C12 C13 H8c13 108.1 . . . no C18 C14 O6 109.2(4) . . . yes C13 C14 O6 103.7(4) . . . yes C13 C14 C18 110.6(4) . . . yes C15 C14 O6 108.9(4) . . . yes C15 C14 C18 113.1(5) . . . yes C15 C14 C13 110.8(4) . . . yes C14 C15 H6c15 106.7 . . . no O7 C15 H6c15 112.1 . . . no O7 C15 C14 108.7(4) . . . yes C16 C15 H6c15 105.6 . . . no C16 C15 C14 114.1(4) . . . yes C16 C15 O7 109.6(4) . . . yes C15 C16 C22 110.1(4) . . . yes O2 C16 C22 117.1(4) . . . yes O2 C16 C15 103.4(3) . . . yes C17 C16 C22 122.5(4) . . . yes C17 C16 C15 112.0(4) . . . yes C17 C16 O2 88.9(4) . . . yes C12 C17 H14c17 115.6 . . . no H13c17 C17 H14c17 109.5 . . . no H13c17 C17 C12 114.3 . . . no C16 C17 H14c17 116.7 . . . no C16 C17 C12 84.3(4) . . . yes C16 C17 H13c17 114.7 . . . no C19 C18 C20 107.8(5) . . . yes C21 C18 C20 106.6(6) . . . yes C21 C18 C19 110.9(5) . . . yes C14 C18 C20 109.0(5) . . . yes C14 C18 C19 111.4(5) . . . yes C14 C18 C21 110.9(5) . . . yes H47c19 C19 H48c19 109.5 . . . no H46c19 C19 H48c19 109.5 . . . no H46c19 C19 H47c19 109.4 . . . no C18 C19 H48c19 109.5 . . . no C18 C19 H47c19 109.2 . . . no C18 C19 H46c19 109.7 . . . no H24c20 C20 H22c20 109.5 . . . no C18 C20 H22c20 108.7 . . . no C18 C20 H24c20 109.7 . . . no H23c20 C20 H22c20 109.5 . . . no H23c20 C20 H24c20 109.5 . . . no H23c20 C20 C18 110.0 . . . no C18 C21 H37c21 110.7 . . . no H38c21 C21 H37c21 109.5 . . . no H38c21 C21 C18 108.4 . . . no H39c21 C21 H37c21 109.5 . . . no H39c21 C21 C18 109.3 . . . no H39c21 C21 H38c21 109.5 . . . no H12c22 C22 H11c22 109.5 . . . no C23 C22 H11c22 107.7 . . . no C23 C22 H12c22 106.3 . . . no C16 C22 H11c22 107.4 . . . no C16 C22 H12c22 107.0 . . . no C16 C22 C23 118.8(5) . . . yes C28 C23 C22 121.0(4) . . . yes C24 C23 C22 120.2(5) . . . yes C24 C23 C28 118.8(4) . . . yes C25 C24 H7c28 118.7 . . . no C23 C24 H7c28 119.1 . . . no C23 C24 C25 122.2(5) . . . yes C24 C25 C29 120.3(5) . . . yes C26 C25 C29 122.0(5) . . . yes C26 C25 C24 117.6(5) . . . yes C25 C26 C27 121.1(5) . . . yes H17c26 C26 C27 119.4 . . . no H17c26 C26 C25 119.5 . . . no C33 C27 C26 119.7(4) . . . yes C28 C27 C26 119.0(5) . . . yes C28 C27 C33 121.3(4) . . . yes O3 C28 C27 120.3(5) . . . yes C23 C28 C27 121.1(4) . . . yes C23 C28 O3 118.5(4) . . . yes C25 C29 C32 110.3(7) . . . yes C30 C29 C32 109.6(7) . . . yes C30 C29 C25 111.9(6) . . . yes C31 C29 C32 110.1(7) . . . yes C31 C29 C25 106.6(6) . . . yes C31 C29 C30 108.3(7) . . . yes H45c30 C30 C29 109.0 . . . no H44c30 C30 C29 109.0 . . . no H44c30 C30 H45c30 109.5 . . . no H43c30 C30 C29 110.4 . . . no H43c30 C30 H45c30 109.5 . . . no H43c30 C30 H44c30 109.5 . . . no H52c31 C31 H54c31 109.4 . . . no C29 C31 H54c31 110.0 . . . no C29 C31 H52c31 109.3 . . . no H53c31 C31 H54c31 109.5 . . . no H53c31 C31 H52c31 109.5 . . . no H53c31 C31 C29 109.1 . . . no H56c32 C32 C29 108.3 . . . no H55c32 C32 C29 110.0 . . . no H55c32 C32 H56c32 109.5 . . . no H57c32 C32 C29 110.1 . . . no H57c32 C32 H56c32 109.5 . . . no H57c32 C32 H55c32 109.5 . . . no C27 C33 H16c33 107.4 . . . no C34 C33 H16c33 107.6 . . . no C34 C33 C27 117.5(5) . . . yes H15c33 C33 H16c33 109.5 . . . no H15c33 C33 C27 107.5 . . . no H15c33 C33 C34 107.1 . . . no C33 C34 C35 111.1(4) . . . yes C39 C34 C35 110.4(4) . . . yes C39 C34 C33 110.9(4) . . . yes O8 C34 C35 108.8(4) . . . yes O8 C34 C33 104.4(4) . . . yes O8 C34 C39 111.1(4) . . . yes C34 C35 C36 114.2(4) . . . yes H18c35 C35 C36 108.1 . . . no H18c35 C35 C34 108.9 . . . no H19c35 C35 C36 108.0 . . . no H19c35 C35 C34 108.1 . . . no H19c35 C35 H18c35 109.5 . . . no C40 C36 C35 112.9(4) . . . yes C37 C36 C35 108.1(4) . . . yes C37 C36 C40 112.0(5) . . . yes O9 C36 C35 107.3(5) . . . yes O9 C36 C40 107.4(4) . . . yes O9 C36 C37 109.0(4) . . . yes H5c37 C37 C38 107.2 . . . no C36 C37 C38 117.2(5) . . . yes C36 C37 H5c37 106.7 . . . no H4c37 C37 C38 108.1 . . . no H4c37 C37 H5c37 109.5 . . . no H4c37 C37 C36 107.9 . . . no C44 C38 C37 111.6(5) . . . yes C39 C38 C37 111.0(4) . . . yes C39 C38 C44 112.0(4) . . . yes O10 C38 C37 108.8(4) . . . yes O10 C38 C44 104.8(4) . . . yes O10 C38 C39 108.4(4) . . . yes H1c39 C39 O4 111.3 . . . no C34 C39 O4 109.9(4) . . . yes C34 C39 H1c39 105.3 . . . no C38 C39 O4 109.5(4) . . . yes C38 C39 H1c39 105.5 . . . no C38 C39 C34 115.2(4) . . . yes C42 C40 C43 109.0(6) . . . yes C41 C40 C43 108.0(5) . . . yes C41 C40 C42 106.0(5) . . . yes C36 C40 C43 112.5(5) . . . yes C36 C40 C42 110.4(5) . . . yes C36 C40 C41 110.7(5) . . . yes H29c41 C41 C40 109.8 . . . no H28c41 C41 C40 109.0 . . . no H28c41 C41 H29c41 109.5 . . . no H30c41 C41 C40 109.6 . . . no H30c41 C41 H29c41 109.5 . . . no H30c41 C41 H28c41 109.4 . . . no C40 C42 H25c42 109.4 . . . no H26c42 C42 H25c42 109.5 . . . no H26c42 C42 C40 110.6 . . . no H27c42 C42 H25c42 109.4 . . . no H27c42 C42 C40 108.4 . . . no H27c42 C42 H26c42 109.5 . . . no H32c43 C43 H31c43 109.5 . . . no H33c43 C43 H31c43 109.4 . . . no H33c43 C43 H32c43 109.5 . . . no C40 C43 H31c43 109.5 . . . no C40 C43 H32c43 109.9 . . . no C40 C43 H33c43 109.0 . . . no C38 C44 H10c44 107.7 . . . no H9c44 C44 H10c44 109.5 . . . no H9c44 C44 C38 107.5 . . . no C2 C44 H10c44 107.1 . . . no C2 C44 C38 116.8(4) . . . yes C2 C44 H9c44 108.1 . . . 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag ? ? ? ? ? . . . . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? . . ?