# Supplementary Material (ESI) for Perkin Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 188/208 # AUDIT ################################################## data_global _audit_creation_date ? _audit_creation_method ? _audit_update_record ? # PROCESSING SUMMARY (IUCr Office Use only) ############## _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ? _journal_techeditor_code ? _iucr_compatibility_tag ? _journal_techeditor_notes ? _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? # SUBMISSION DETAILS ##################################### _publ_contact_author ? _publ_contact_author_address ;Dr. E. Gavuzzo Istituto di Strutturistica Chimica, C.N.R. Area della Ricerca di Roma C.P. 10 00016, Monterotondo Stazione (Roma) Italy ; _publ_contact_letter ; Please consider this CIF submission as crystallographic data for publication in Chemical Communications ; _publ_contact_author_phone '[+39]06 90625142' _publ_contact_author_fax '[+39]06 90672630' _publ_contact_author_email 'gav@isc.mlib.cnr.it' _publ_requested_journal 'Chemical Communications' _publ_requested_coeditor_name ? # TITLE ################################################ _publ_section_title ;Interplay Between Cone and Partial-Cone Geometry in Doubly- Bridged Calix[8]arenes Invesigated by X-Ray and 2D NMR ; # AUTHOR LIST ############################################ loop_ _publ_author_name _publ_author_footnote _publ_author_address ? 'To whom correspondence should be addressed' ; ; ? . ; ; # TEXT ################################################### _publ_section_abstract ; ; _publ_section_comment ; ; _publ_section_experimental ; ; _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_iucr ? _chemical_formula_analytical ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_sum 'H130C97O10Cl2' _chemical_formula_weight 1527.00 _chemical_melting_point ? _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SIR97(Altomare al.,J. Appl. Cryst.,1999,32,115)' _computing_structure_refinement 'SIR97(Altomare al.,J. Appl. Cryst.,1999,32,115)' _computing_molecular_graphics 'SIR97(Altomare al.,J. Appl. Cryst.,1999,32,115)' _computing_publication_material 'SIR97(Altomare al.,J. Appl. Cryst.,1999,32,115)' _cell_length_a 17.739 _cell_length_b 21.050 _cell_length_c 16.878 _cell_angle_alpha 108.700 _cell_angle_beta 103.600 _cell_angle_gamma 72.700 _cell_volume 5631.073 _cell_formula_units_Z 2 _cell_measurement_radiation 'CuK\a' _cell_measurement_wavelength 1.54178 _cell_measurement_temperature 293 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'p -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 0.901 _exptl_crystal_F_000 1652 _exptl_absorpt_coefficient_mu 0.872 _exptl_absorpt_correction_type 'empirical via \y scans (TEXSAN,1985)' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_ambient_temperature 293 _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type 'CuK\a' _diffrn_radiation_source 'Rigaku Rotating Anode' _diffrn_radiation_monochromator 'graphite' _diffrn_radiation_detector ? _diffrn_measurement_device 'MSC-AFC5 Diffractometer' _diffrn_measurement_method 'w--2\q' _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time no _diffrn_standards_decay_% 0 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_reduction_process ? _diffrn_reflns_number ? _diffrn_reflns_theta_min 2.64 _diffrn_reflns_theta_max 62.12 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -19 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 ' 260 'Hydrogen ' 0.0000 0.0000 ' Int. Tab. C, 4.2.6.8, 6.1.1.4' 'c ' 194 'Carbon ' 0.0170 0.0090 ' Int. Tab. C, 4.2.6.8, 6.1.1.4' 'o ' 20 'Oxygen ' 0.0470 0.0320 ' Int. Tab. C, 4.2.6.8, 6.1.1.4' 'cl' 4 'Chlorine ' 0.3480 0.7020 ' 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 17748 _reflns_number_observed 7350 _reflns_observed_criterion ' F >6.0 sigma(F) ' _reflns_limit_h_max 20 _reflns_limit_h_min 0 _reflns_limit_k_max 24 _reflns_limit_k_min -22 _reflns_limit_l_max 18 _reflns_limit_l_min -19 _reflns_d_resolution_high 0.872 _reflns_d_resolution_low 16.733 _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 Diagonal _refine_ls_hydrogen_treatment 'H atoms rigid to parent C atom' _refine_ls_weighting_scheme 'W=(Sin(Theta)/Lambda)^2' _refine_ls_number_reflns 7350 _refine_ls_number_parameters 965 _refine_ls_R_factor_all 0.147 _refine_ls_R_factor_obs 0.147 _refine_ls_wR_factor_all 0.154 _refine_ls_wR_factor_obs 0.154 _refine_ls_goodness_of_fit_all 1.126 _refine_ls_goodness_of_fit_obs 1.126 _refine_ls_shift/esd_max ? _refine_ls_shift/esd_mean ? _refine_diff_density_max 2.081 _refine_diff_density_min -0.624 _refine_diff_density_rms 0.131 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 cl(1) 0.0637(1) 0.4719(3) 0.9244(1) 0.750 0.117(1) uiso cl(2) 0.1133(2) 0.5466(2) 0.8349(2) 0.750 0.191(1) uiso cl(3) 0.1669(4) 0.5206(3) 0.8556(4) 0.250 0.124(2) uiso cl(4) 0.0476(5) 0.5051(5) 0.9152(6) 0.250 0.158(3) uiso o(1) 0.0683(1) 0.3042(1) 0.6311(1) 1.000 0.058(1) uani o(2) -0.0687(2) 0.3891(1) 0.6980(2) 1.000 0.070(1) uani o(3) -0.1881(1) 0.3658(1) 0.8351(1) 1.000 0.059(1) uani o(4) -0.2007(1) 0.2448(1) 0.7177(2) 1.000 0.079(1) uani o(5) -0.0331(1) 0.0900(1) 0.5927(2) 1.000 0.066(1) uani o(6) 0.0288(2) 0.0120(2) 0.8072(2) 1.000 0.099(2) uani o(7) 0.0965(1) 0.2229(2) 0.9197(2) 1.000 0.076(1) uani o(8) 0.1545(2) 0.2691(2) 0.8159(2) 1.000 0.082(1) uani o(9) -0.2201(5) 0.3473(5) 0.5577(6) 1.000 0.248(3) uiso o(10) -0.1245(8) 0.1237(7) 0.8307(8) 1.000 0.323(5) uiso c(1) 0.1946(2) 0.3339(2) 0.6571(2) 1.000 0.057(1) uani c(2) 0.2372(2) 0.2767(2) 0.6989(2) 1.000 0.068(2) uani c(3) 0.2608(2) 0.3033(2) 0.7950(2) 1.000 0.065(2) uani c(4) 0.3242(2) 0.3357(2) 0.8279(3) 1.000 0.081(2) uani c(5) 0.3440(3) 0.3644(3) 0.9130(3) 1.000 0.088(2) uani c(6) 0.3003(3) 0.3566(2) 0.9667(3) 1.000 0.085(2) uani c(7) 0.2386(2) 0.3222(2) 0.9372(3) 1.000 0.072(2) uani c(8) 0.1947(3) 0.3156(2) 0.9990(3) 1.000 0.078(2) uani c(9) 0.2163(2) 0.2435(2) 1.0110(2) 1.000 0.067(2) uani c(10) 0.2878(2) 0.2199(2) 1.0592(2) 1.000 0.072(2) uani c(11) 0.3100(2) 0.1542(2) 1.0706(2) 1.000 0.074(2) uani c(12) 0.2576(3) 0.1116(2) 1.0300(3) 1.000 0.079(2) uani c(13) 0.1858(2) 0.1332(2) 0.9807(2) 1.000 0.068(2) uani c(14) 0.1342(3) 0.0823(2) 0.9294(3) 1.000 0.083(2) uani c(15) 0.1474(2) 0.0541(2) 0.8381(3) 1.000 0.073(2) uani c(16) 0.2119(2) 0.0595(2) 0.8099(3) 1.000 0.073(2) uani c(17) 0.2235(2) 0.0329(2) 0.7264(3) 1.000 0.071(2) uani c(18) 0.1654(2) 0.0014(2) 0.6678(3) 1.000 0.076(2) uani c(19) 0.0997(2) -0.0049(2) 0.6937(3) 1.000 0.070(2) uani c(20) 0.0405(2) -0.0412(2) 0.6281(3) 1.000 0.078(2) uani c(21) -0.0484(2) -0.0067(2) 0.6260(2) 1.000 0.064(2) uani c(22) -0.0980(2) -0.0418(2) 0.6386(3) 1.000 0.074(2) uani c(23) -0.1821(2) -0.0153(2) 0.6319(3) 1.000 0.074(2) uani c(24) -0.2119(2) 0.0461(2) 0.6111(3) 1.000 0.069(2) uani c(25) -0.1650(2) 0.0832(2) 0.5966(2) 1.000 0.059(1) uani c(26) -0.2035(2) 0.1461(2) 0.5640(2) 1.000 0.064(2) uani c(27) -0.2789(2) 0.1908(2) 0.5977(3) 1.000 0.066(2) uani c(28) -0.3540(2) 0.1837(2) 0.5512(3) 1.000 0.081(2) uani c(29) -0.4240(2) 0.2241(2) 0.5794(3) 1.000 0.086(2) uani c(30) -0.4184(2) 0.2740(2) 0.6564(3) 1.000 0.082(2) uani c(31) -0.3449(2) 0.2835(2) 0.7049(3) 1.000 0.068(2) uani c(32) -0.3430(2) 0.3398(2) 0.7868(3) 1.000 0.073(2) uani c(33) -0.3258(2) 0.4041(2) 0.7797(2) 1.000 0.063(2) uani c(34) -0.3843(2) 0.4516(2) 0.7454(3) 1.000 0.070(2) uani c(35) -0.3717(2) 0.5098(2) 0.7345(3) 1.000 0.069(2) uani c(36) -0.2937(2) 0.5199(2) 0.7623(3) 1.000 0.068(2) uani c(37) -0.2318(2) 0.4733(2) 0.7966(2) 1.000 0.057(1) uani c(38) -0.1491(2) 0.4869(2) 0.8245(2) 1.000 0.060(2) uani c(39) -0.1217(2) 0.5068(2) 0.7591(2) 1.000 0.054(1) uani c(40) -0.1358(2) 0.5755(2) 0.7600(2) 1.000 0.066(2) uani c(41) -0.1137(2) 0.5962(2) 0.7001(2) 1.000 0.067(2) uani c(42) -0.0762(2) 0.5433(2) 0.6374(2) 1.000 0.066(2) uani c(43) -0.0594(2) 0.4735(2) 0.6345(2) 1.000 0.055(1) uani c(44) -0.0151(2) 0.4199(2) 0.5665(2) 1.000 0.058(1) uani c(45) 0.0749(2) 0.4031(2) 0.5960(2) 1.000 0.052(1) uani c(46) 0.1186(2) 0.4474(2) 0.5941(2) 1.000 0.066(2) uani c(47) 0.2001(2) 0.4361(2) 0.6230(3) 1.000 0.071(2) uani c(48) 0.2359(2) 0.3789(2) 0.6523(3) 1.000 0.074(2) uani c(49) 0.1138(2) 0.3470(2) 0.6268(2) 1.000 0.054(1) uani c(50) -0.0823(2) 0.4563(2) 0.6966(2) 1.000 0.055(1) uani c(51) -0.2492(2) 0.4157(2) 0.8055(2) 1.000 0.057(1) uani c(52) -0.2760(2) 0.2411(2) 0.6738(2) 1.000 0.063(2) uani c(53) -0.0824(2) 0.0563(2) 0.6074(2) 1.000 0.064(2) uani c(54) 0.0921(2) 0.0200(2) 0.7783(3) 1.000 0.074(2) uani c(55) 0.1663(2) 0.1991(2) 0.9724(2) 1.000 0.065(2) uani c(56) 0.2188(2) 0.2975(2) 0.8502(2) 1.000 0.065(2) uani c(57) 0.4085(4) 0.4060(4) 0.9501(4) 1.000 0.125(3) uani c(58) 0.4549(6) 0.4003(7) 0.8867(6) 1.000 0.243(8) uani c(59) 0.3683(6) 0.4798(5) 0.986(1) 1.000 0.32(1) uani c(60) 0.4555(7) 0.3938(9) 1.0258(7) 1.000 0.31(1) uani c(61) 0.3882(3) 0.1272(2) 1.1212(3) 1.000 0.087(2) uani c(62) 0.4291(7) 0.1821(5) 1.1730(9) 1.000 0.329(9) uani c(63) 0.3778(5) 0.1022(9) 1.1854(9) 1.000 0.31(1) uani c(64) 0.4405(6) 0.0742(8) 1.0685(7) 1.000 0.32(1) uani c(65) 0.2988(2) 0.0368(2) 0.7001(3) 1.000 0.081(2) uani c(66) 0.2900(6) 0.0268(9) 0.6093(5) 1.000 0.28(1) uani c(67) 0.3183(7) 0.1041(5) 0.7444(8) 1.000 0.276(9) uani c(68) 0.3654(5) -0.0140(7) 0.719(1) 1.000 0.32(1) uani c(69) -0.2336(3) -0.0545(2) 0.6494(4) 1.000 0.097(3) uani c(70) -0.1997(6) -0.0721(5) 0.7341(6) 1.000 0.183(6) uani c(71) -0.2280(4) -0.1247(3) 0.5846(5) 1.000 0.145(4) uani c(72) -0.3193(4) -0.0170(3) 0.6447(6) 1.000 0.159(5) uani c(73) -0.5057(3) 0.2143(3) 0.5289(4) 1.000 0.131(3) uani c(74) -0.5035(5) 0.1451(6) 0.485(1) 1.000 0.39(1) uani c(75) -0.5193(8) 0.237(1) 0.457(1) 1.000 0.40(2) uani c(76) -0.5709(4) 0.2509(6) 0.5721(7) 1.000 0.259(7) uani c(77) -0.4374(3) 0.5607(2) 0.6949(3) 1.000 0.091(2) uani c(78) -0.5137(4) 0.5631(8) 0.703(1) 1.000 0.37(2) uani c(79) -0.433(1) 0.545(1) 0.6097(7) 1.000 0.48(2) uani c(80) -0.4300(6) 0.6315(4) 0.735(1) 1.000 0.31(1) uani c(81) -0.1325(3) 0.6714(2) 0.7020(3) 1.000 0.093(2) uani c(82) -0.2217(6) 0.6974(4) 0.685(1) 1.000 0.27(1) uani c(83) -0.0982(7) 0.6842(3) 0.6410(6) 1.000 0.208(7) uani c(84) -0.1132(8) 0.7147(4) 0.7866(5) 1.000 0.216(8) uani c(85) 0.2475(3) 0.4857(3) 0.6198(4) 1.000 0.100(3) uani c(86) 0.2782(7) 0.4606(6) 0.5379(6) 1.000 0.235(8) uani c(87) 0.1966(4) 0.5576(4) 0.6266(8) 1.000 0.196(7) uani c(88) 0.3130(5) 0.4910(6) 0.6921(6) 1.000 0.212(7) uani c(89) 0.0663(3) 0.2445(2) 0.5575(3) 1.000 0.072(2) uani c(90) 0.0114(3) 0.2060(2) 0.5696(3) 1.000 0.084(2) uani c(91) 0.0434(3) 0.1757(2) 0.6426(3) 1.000 0.084(2) uani c(92) -0.0138(2) 0.1449(2) 0.6652(3) 1.000 0.068(2) uani c(93) -0.1716(2) 0.3805(2) 0.9260(2) 1.000 0.071(2) uani c(94) -0.1131(2) 0.3197(2) 0.9499(3) 1.000 0.079(2) uani c(95) -0.0345(3) 0.2982(2) 0.9157(3) 1.000 0.083(2) uani c(96) 0.0256(2) 0.2492(3) 0.9576(3) 1.000 0.097(3) uani c(97) 0.1063(4) 0.4679(4) 0.8399(5) 1.000 0.138(2) uiso h(1) 0.2027(2) 0.2463(2) 0.6879(2) 1.000 0.067 uiso h(2) 0.2849(2) 0.2516(2) 0.6747(2) 1.000 0.067 uiso h(3) 0.3554(2) 0.3375(2) 0.7895(3) 1.000 0.082 uiso h(4) 0.3132(3) 0.3757(2) 1.0266(3) 1.000 0.084 uiso h(5) 0.2067(3) 0.3473(2) 1.0528(3) 1.000 0.077 uiso h(6) 0.1384(3) 0.3275(2) 0.9788(3) 1.000 0.077 uiso h(7) 0.3234(2) 0.2499(2) 1.0852(2) 1.000 0.072 uiso h(8) 0.2715(3) 0.0656(2) 1.0363(3) 1.000 0.077 uiso h(9) 0.1486(3) 0.0443(2) 0.9541(3) 1.000 0.082 uiso h(10) 0.0788(3) 0.1050(2) 0.9318(3) 1.000 0.082 uiso h(11) 0.2499(2) 0.0828(2) 0.8499(3) 1.000 0.073 uiso h(12) 0.1708(2) -0.0153(2) 0.6089(3) 1.000 0.076 uiso h(14) -0.0748(2) -0.0854(2) 0.6514(3) 1.000 0.074 uiso h(15) -0.2686(2) 0.0651(2) 0.6065(3) 1.000 0.069 uiso h(16) -0.1654(2) 0.1740(2) 0.5790(2) 1.000 0.063 uiso h(17) -0.2159(2) 0.1307(2) 0.5035(2) 1.000 0.063 uiso h(18) -0.3566(2) 0.1490(2) 0.4981(3) 1.000 0.079 uiso h(19) -0.4667(2) 0.3032(2) 0.6770(3) 1.000 0.082 uiso h(20) -0.3939(2) 0.3528(2) 0.8055(3) 1.000 0.073 uiso h(21) -0.3021(2) 0.3219(2) 0.8280(3) 1.000 0.073 uiso h(22) -0.4372(2) 0.4441(2) 0.7282(3) 1.000 0.069 uiso h(23) -0.2829(2) 0.5603(2) 0.7572(3) 1.000 0.068 uiso h(24) -0.1489(2) 0.5232(2) 0.8763(2) 1.000 0.060 uiso h(25) -0.1120(2) 0.4453(2) 0.8340(2) 1.000 0.060 uiso h(26) -0.1614(2) 0.6106(2) 0.8046(2) 1.000 0.065 uiso h(27) -0.0611(2) 0.5555(2) 0.5943(2) 1.000 0.065 uiso h(28) -0.0337(2) 0.3785(2) 0.5515(2) 1.000 0.058 uiso h(29) -0.0258(2) 0.4372(2) 0.5178(2) 1.000 0.058 uiso h(30) 0.0918(2) 0.4866(2) 0.5722(2) 1.000 0.065 uiso h(31) 0.2926(2) 0.3697(2) 0.6709(3) 1.000 0.074 uiso h(34) 0.4075(6) 0.5067(5) 1.008(1) 1.000 0.325 uiso h(35) 0.3306(6) 0.4974(5) 0.942(1) 1.000 0.325 uiso h(36) 0.3409(6) 0.4827(5) 1.030(1) 1.000 0.325 uiso h(37) 0.4954(7) 0.4201(9) 1.0471(7) 1.000 0.328 uiso h(38) 0.4222(7) 0.4046(9) 1.0679(7) 1.000 0.328 uiso h(39) 0.4812(7) 0.3454(9) 1.0126(7) 1.000 0.328 uiso h(40) 0.4789(7) 0.1628(5) 1.2038(9) 1.000 0.298 uiso h(41) 0.4386(7) 0.2072(5) 1.1392(9) 1.000 0.298 uiso h(42) 0.3940(7) 0.2128(5) 1.2121(9) 1.000 0.298 uiso h(49) 0.3652(7) 0.1055(5) 0.7267(8) 1.000 0.260 uiso h(50) 0.2744(7) 0.1406(5) 0.7309(8) 1.000 0.260 uiso h(51) 0.3281(7) 0.1099(5) 0.8044(8) 1.000 0.260 uiso h(54) -0.2327(6) -0.0965(5) 0.7446(6) 1.000 0.178 uiso h(55) -0.1461(6) -0.1003(5) 0.7332(6) 1.000 0.178 uiso h(56) -0.1996(6) -0.0298(5) 0.7782(6) 1.000 0.178 uiso h(57) -0.2605(4) -0.1496(3) 0.5948(5) 1.000 0.138 uiso h(58) -0.2459(4) -0.1180(3) 0.5289(5) 1.000 0.138 uiso h(59) -0.1733(4) -0.1505(3) 0.5889(5) 1.000 0.138 uiso h(60) -0.3493(4) -0.0435(3) 0.6559(6) 1.000 0.154 uiso h(61) -0.3235(4) 0.0267(3) 0.6868(6) 1.000 0.154 uiso h(62) -0.3401(4) -0.0095(3) 0.5897(6) 1.000 0.154 uiso h(65) -0.5698(8) 0.231(1) 0.423(1) 1.000 0.404 uiso h(66) -0.5176(8) 0.285(1) 0.471(1) 1.000 0.404 uiso h(67) -0.4769(8) 0.208(1) 0.426(1) 1.000 0.404 uiso h(74) -0.4716(6) 0.6627(4) 0.708(1) 1.000 0.358 uiso h(75) -0.4336(6) 0.6436(4) 0.794(1) 1.000 0.358 uiso h(76) -0.3789(6) 0.6345(4) 0.728(1) 1.000 0.358 uiso h(77) -0.2346(6) 0.7453(4) 0.686(1) 1.000 0.291 uiso h(78) -0.2423(6) 0.6713(4) 0.630(1) 1.000 0.291 uiso h(79) -0.2451(6) 0.6923(4) 0.728(1) 1.000 0.291 uiso h(80) -0.1122(7) 0.7328(3) 0.6458(6) 1.000 0.201 uiso h(81) -0.0412(7) 0.6685(3) 0.6535(6) 1.000 0.201 uiso h(82) -0.1166(7) 0.6597(3) 0.5844(6) 1.000 0.201 uiso h(83) -0.1255(8) 0.7622(4) 0.7860(5) 1.000 0.206 uiso h(84) -0.1442(8) 0.7102(4) 0.8232(5) 1.000 0.206 uiso h(85) -0.0574(8) 0.6999(4) 0.8069(5) 1.000 0.206 uiso h(86) 0.3078(7) 0.4909(6) 0.5348(6) 1.000 0.224 uiso h(87) 0.3124(7) 0.4150(6) 0.5333(6) 1.000 0.224 uiso h(88) 0.2339(7) 0.4590(6) 0.4925(6) 1.000 0.224 uiso h(89) 0.2284(4) 0.5868(4) 0.6247(8) 1.000 0.193 uiso h(90) 0.1535(4) 0.5566(4) 0.5799(8) 1.000 0.193 uiso h(91) 0.1753(4) 0.5754(4) 0.6788(8) 1.000 0.193 uiso h(92) 0.3419(5) 0.5222(6) 0.6897(6) 1.000 0.206 uiso h(93) 0.2925(5) 0.5074(6) 0.7447(6) 1.000 0.206 uiso h(94) 0.3483(5) 0.4459(6) 0.6881(6) 1.000 0.206 uiso h(95) 0.0459(3) 0.2596(2) 0.5069(3) 1.000 0.071 uiso h(96) 0.1190(3) 0.2150(2) 0.5537(3) 1.000 0.071 uiso h(97) -0.0396(3) 0.2374(2) 0.5784(3) 1.000 0.083 uiso h(98) 0.0048(3) 0.1692(2) 0.5193(3) 1.000 0.083 uiso h(99) 0.0905(3) 0.1398(2) 0.6297(3) 1.000 0.082 uiso h(100) 0.0574(3) 0.2117(2) 0.6909(3) 1.000 0.082 uiso h(101) -0.0617(2) 0.1797(2) 0.6781(3) 1.000 0.070 uiso h(102) 0.0110(2) 0.1270(2) 0.7132(3) 1.000 0.070 uiso h(103) -0.1496(2) 0.4204(2) 0.9491(2) 1.000 0.071 uiso h(104) -0.2202(2) 0.3894(2) 0.9477(2) 1.000 0.071 uiso h(105) -0.1008(2) 0.3317(2) 1.0106(3) 1.000 0.079 uiso h(106) -0.1376(2) 0.2813(2) 0.9305(3) 1.000 0.079 uiso h(107) -0.0441(3) 0.2765(2) 0.8561(3) 1.000 0.083 uiso h(108) -0.0147(3) 0.3382(2) 0.9249(3) 1.000 0.083 uiso h(109) 0.0038(2) 0.2112(3) 0.9527(3) 1.000 0.097 uiso h(110) 0.0386(2) 0.2722(3) 1.0163(3) 1.000 0.097 uiso h(111) 0.0530(2) -0.0465(2) 0.5736(3) 1.000 0.079 uiso h(112) 0.0489(2) -0.0859(2) 0.6366(3) 1.000 0.079 uiso h(113) -0.6197(4) 0.2424(6) 0.5365(7) 1.000 0.279 uiso h(114) -0.5628(4) 0.2343(6) 0.6209(7) 1.000 0.279 uiso h(115) -0.5740(4) 0.2996(6) 0.5898(7) 1.000 0.279 uiso h(116) -0.5525(4) 0.5956(8) 0.676(1) 1.000 0.377 uiso h(117) -0.5228(4) 0.5177(8) 0.677(1) 1.000 0.377 uiso h(118) -0.5185(4) 0.5761(8) 0.762(1) 1.000 0.377 uiso h(119) -0.474(1) 0.577(1) 0.5843(7) 1.000 0.423 uiso h(120) -0.382(1) 0.547(1) 0.6022(7) 1.000 0.423 uiso h(121) -0.440(1) 0.499(1) 0.5833(7) 1.000 0.423 uiso h(122) 0.4116(5) -0.0106(7) 0.702(1) 1.000 0.324 uiso h(123) 0.3765(5) -0.0124(7) 0.778(1) 1.000 0.324 uiso h(124) 0.3520(5) -0.0569(7) 0.686(1) 1.000 0.324 uiso h(125) 0.4901(6) 0.0579(8) 1.1019(7) 1.000 0.320 uiso h(126) 0.4180(6) 0.0359(8) 1.0352(7) 1.000 0.320 uiso h(127) 0.4499(6) 0.0967(8) 1.0317(7) 1.000 0.320 uiso h(128) 0.4944(6) 0.4268(7) 0.9118(6) 1.000 0.272 uiso h(129) 0.4810(6) 0.3527(7) 0.8646(6) 1.000 0.272 uiso h(130) 0.4198(6) 0.4177(7) 0.8416(6) 1.000 0.272 uiso h(131) 0.3380(6) 0.0298(9) 0.5951(5) 1.000 0.328 uiso h(132) 0.2791(6) -0.0174(9) 0.5787(5) 1.000 0.328 uiso h(133) 0.2461(6) 0.0627(9) 0.5943(5) 1.000 0.328 uiso h(134) 0.4291(5) 0.0858(9) 1.2161(9) 1.000 0.338 uiso h(135) 0.3448(5) 0.1369(9) 1.2240(9) 1.000 0.338 uiso h(136) 0.3529(5) 0.0644(9) 1.1574(9) 1.000 0.338 uiso h(137) -0.5556(5) 0.1412(6) 0.454(1) 1.000 0.389 uiso h(138) -0.4659(5) 0.1291(6) 0.446(1) 1.000 0.389 uiso h(139) -0.4874(5) 0.1175(6) 0.524(1) 1.000 0.389 uiso 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 o(1) 0.062(1) -0.022(1) 0.015(1) 0.060(1) 0.013(1) 0.058(1) o(2) 0.073(2) -0.014(1) 0.031(1) 0.063(1) 0.025(1) 0.088(2) o(3) 0.057(1) -0.013(1) 0.011(1) 0.061(1) 0.011(1) 0.056(1) o(4) 0.060(1) -0.015(1) 0.009(1) 0.071(2) 0.002(1) 0.089(2) o(5) 0.067(1) -0.030(1) 0.015(1) 0.059(1) 0.005(1) 0.074(2) o(6) 0.092(2) -0.057(2) 0.009(2) 0.126(3) 0.026(2) 0.093(2) o(7) 0.062(1) -0.018(1) 0.003(1) 0.108(2) 0.036(1) 0.062(2) o(8) 0.080(2) -0.047(2) 0.002(1) 0.116(2) 0.023(2) 0.062(2) c(1) 0.057(2) -0.014(2) 0.016(2) 0.063(2) 0.015(2) 0.055(2) c(2) 0.059(2) -0.005(2) 0.018(2) 0.070(2) 0.020(2) 0.072(2) c(3) 0.055(2) -0.014(2) 0.005(2) 0.081(2) 0.022(2) 0.058(2) c(4) 0.062(2) -0.027(2) 0.011(2) 0.104(3) 0.022(2) 0.079(3) c(5) 0.074(3) -0.036(2) 0.012(2) 0.104(3) 0.013(3) 0.086(3) c(6) 0.081(3) -0.025(2) 0.013(2) 0.097(3) 0.013(2) 0.072(3) c(7) 0.069(2) -0.016(2) 0.011(2) 0.072(2) 0.021(2) 0.077(3) c(8) 0.082(3) -0.018(2) 0.015(2) 0.087(3) 0.017(2) 0.062(2) c(9) 0.071(2) -0.015(2) 0.012(2) 0.075(2) 0.019(2) 0.055(2) c(10) 0.063(2) -0.024(2) 0.008(2) 0.095(3) 0.018(2) 0.058(2) c(11) 0.063(2) -0.011(2) 0.007(2) 0.088(3) 0.017(2) 0.061(2) c(12) 0.082(3) -0.018(2) 0.001(2) 0.087(3) 0.029(2) 0.067(2) c(13) 0.067(2) -0.020(2) 0.009(2) 0.080(3) 0.031(2) 0.067(2) c(14) 0.091(3) -0.036(2) 0.004(2) 0.091(3) 0.022(2) 0.071(3) c(15) 0.075(2) -0.024(2) -0.001(2) 0.071(2) 0.022(2) 0.073(2) c(16) 0.066(2) -0.017(2) -0.000(2) 0.071(2) 0.014(2) 0.074(3) c(17) 0.061(2) -0.014(2) 0.005(2) 0.061(2) 0.009(2) 0.079(3) c(18) 0.064(2) -0.010(2) 0.005(2) 0.063(2) 0.013(2) 0.087(3) c(19) 0.063(2) -0.012(2) 0.002(2) 0.059(2) 0.012(2) 0.077(3) c(20) 0.065(2) -0.019(2) -0.002(2) 0.058(2) 0.010(2) 0.098(3) c(21) 0.064(2) -0.015(2) 0.012(2) 0.054(2) 0.004(2) 0.068(2) c(22) 0.082(3) -0.029(2) 0.011(2) 0.060(2) 0.015(2) 0.084(3) c(23) 0.078(3) -0.026(2) 0.017(2) 0.063(2) 0.006(2) 0.082(3) c(24) 0.062(2) -0.024(2) 0.009(2) 0.064(2) 0.012(2) 0.080(3) c(25) 0.050(2) -0.011(1) 0.008(2) 0.049(2) 0.005(2) 0.067(2) c(26) 0.066(2) -0.017(2) 0.007(2) 0.058(2) 0.009(2) 0.063(2) c(27) 0.064(2) -0.018(2) 0.006(2) 0.057(2) 0.020(2) 0.077(2) c(28) 0.071(2) -0.021(2) 0.003(2) 0.065(2) 0.006(2) 0.094(3) c(29) 0.061(2) -0.022(2) 0.000(2) 0.077(3) 0.009(2) 0.107(3) c(30) 0.062(2) -0.026(2) 0.014(2) 0.074(3) 0.009(2) 0.106(3) c(31) 0.074(2) -0.020(2) 0.023(2) 0.050(2) 0.008(2) 0.082(3) c(32) 0.066(2) -0.023(2) 0.030(2) 0.072(2) 0.010(2) 0.087(3) c(33) 0.054(2) -0.018(2) 0.019(2) 0.063(2) 0.002(2) 0.068(2) c(34) 0.046(2) -0.012(2) 0.016(2) 0.072(2) 0.011(2) 0.086(3) c(35) 0.051(2) -0.012(2) 0.017(2) 0.073(2) 0.010(2) 0.075(2) c(36) 0.057(2) -0.015(2) 0.018(2) 0.067(2) 0.017(2) 0.080(3) c(37) 0.046(2) -0.013(2) 0.016(2) 0.061(2) 0.006(2) 0.061(2) c(38) 0.051(2) -0.020(2) 0.009(2) 0.070(2) 0.017(2) 0.063(2) c(39) 0.046(2) -0.017(2) 0.011(1) 0.061(2) 0.017(2) 0.059(2) c(40) 0.068(2) -0.018(2) 0.018(2) 0.064(2) 0.005(2) 0.063(2) c(41) 0.076(2) -0.016(2) 0.025(2) 0.059(2) 0.017(2) 0.073(2) c(42) 0.071(2) -0.020(2) 0.021(2) 0.071(2) 0.023(2) 0.067(2) c(43) 0.043(2) -0.013(2) 0.007(1) 0.063(2) 0.016(2) 0.059(2) c(44) 0.058(2) -0.018(2) 0.008(2) 0.061(2) 0.014(2) 0.055(2) c(45) 0.056(2) -0.019(2) 0.015(1) 0.057(2) 0.012(2) 0.049(2) c(46) 0.068(2) -0.017(2) 0.014(2) 0.069(2) 0.020(2) 0.065(2) c(47) 0.063(2) -0.024(2) 0.014(2) 0.080(3) 0.024(2) 0.078(3) c(48) 0.051(2) -0.018(2) 0.013(2) 0.095(3) 0.026(2) 0.079(3) c(49) 0.060(2) -0.019(2) 0.017(2) 0.059(2) 0.012(2) 0.050(2) c(50) 0.048(2) -0.015(1) 0.010(2) 0.057(2) 0.018(2) 0.062(2) c(51) 0.050(2) -0.009(2) 0.018(2) 0.063(2) 0.009(2) 0.055(2) c(52) 0.056(2) -0.020(2) 0.004(2) 0.061(2) 0.013(2) 0.069(2) c(53) 0.066(2) -0.018(2) 0.012(2) 0.045(2) 0.003(2) 0.074(2) c(54) 0.066(2) -0.018(2) -0.002(2) 0.072(2) 0.023(2) 0.078(3) c(55) 0.058(2) -0.016(2) 0.002(2) 0.091(3) 0.026(2) 0.048(2) c(56) 0.062(2) -0.019(2) 0.001(2) 0.071(2) 0.023(2) 0.062(2) c(57) 0.111(4) -0.081(4) 0.001(3) 0.172(6) 0.027(4) 0.108(4) c(58) 0.210(9) -0.23(1) 0.091(7) 0.38(2) -0.049(9) 0.186(8) c(59) 0.171(8) -0.108(7) 0.13(1) 0.167(8) -0.14(1) 0.55(3) c(60) 0.23(1) -0.30(2) -0.127(9) 0.60(3) 0.22(1) 0.22(1) c(61) 0.067(2) -0.000(2) -0.001(2) 0.097(3) 0.024(2) 0.079(3) c(62) 0.21(1) 0.010(7) -0.19(1) 0.168(8) -0.013(9) 0.38(2) c(63) 0.119(6) -0.10(1) -0.086(8) 0.60(3) 0.38(2) 0.34(2) c(64) 0.130(7) 0.11(1) -0.016(6) 0.44(2) 0.02(1) 0.186(9) c(65) 0.065(2) -0.019(2) 0.011(2) 0.081(3) 0.009(2) 0.086(3) c(66) 0.205(9) -0.27(1) 0.014(6) 0.61(3) 0.060(9) 0.113(6) c(67) 0.30(1) -0.18(1) 0.25(1) 0.210(9) -0.10(1) 0.37(2) c(68) 0.122(6) 0.088(8) 0.18(1) 0.33(2) 0.37(2) 0.66(3) c(69) 0.095(3) -0.035(3) 0.036(3) 0.080(3) 0.034(3) 0.138(4) c(70) 0.202(8) -0.118(8) 0.026(6) 0.25(1) 0.120(7) 0.185(7) c(71) 0.153(6) -0.060(4) 0.060(5) 0.086(4) 0.031(4) 0.226(8) c(72) 0.109(4) -0.035(4) 0.086(5) 0.123(5) 0.074(6) 0.29(1) c(73) 0.066(3) -0.012(3) -0.007(3) 0.137(5) -0.021(4) 0.127(4) c(74) 0.082(5) -0.076(6) -0.016(9) 0.23(1) -0.15(1) 0.64(3) c(75) 0.21(1) -0.29(2) -0.17(1) 0.81(4) 0.31(2) 0.30(2) c(76) 0.071(4) -0.059(6) 0.016(5) 0.33(1) -0.10(1) 0.24(1) c(77) 0.063(2) 0.001(2) -0.000(2) 0.093(3) 0.037(3) 0.105(3) c(78) 0.064(4) 0.018(7) 0.020(9) 0.42(2) 0.49(3) 0.79(4) c(79) 0.54(3) 0.39(2) 0.08(1) 0.50(3) 0.15(1) 0.132(8) c(80) 0.202(9) -0.026(6) -0.17(1) 0.114(6) 0.17(1) 0.55(2) c(81) 0.129(4) -0.022(2) 0.041(3) 0.060(2) 0.015(2) 0.098(3) c(82) 0.179(9) 0.002(5) 0.03(1) 0.107(6) 0.15(1) 0.53(2) c(83) 0.40(1) -0.020(5) 0.20(1) 0.062(3) 0.035(4) 0.213(8) c(84) 0.43(2) -0.120(8) 0.096(8) 0.105(5) -0.007(5) 0.145(6) c(85) 0.076(3) -0.050(3) 0.008(3) 0.117(4) 0.057(3) 0.138(4) c(86) 0.33(1) -0.20(1) 0.152(9) 0.26(1) 0.008(8) 0.212(9) c(87) 0.131(6) -0.058(4) 0.046(7) 0.109(5) 0.085(7) 0.39(1) c(88) 0.203(8) -0.207(9) -0.072(7) 0.29(1) 0.140(9) 0.237(9) c(89) 0.082(3) -0.025(2) 0.016(2) 0.059(2) 0.005(2) 0.074(2) c(90) 0.096(3) -0.037(2) 0.002(2) 0.076(3) 0.023(2) 0.086(3) c(91) 0.077(3) -0.031(2) -0.009(2) 0.070(2) 0.027(2) 0.106(3) c(92) 0.063(2) -0.033(2) 0.003(2) 0.066(2) 0.015(2) 0.079(3) c(93) 0.067(2) -0.020(2) 0.006(2) 0.080(3) 0.026(2) 0.069(2) c(94) 0.076(3) -0.017(2) 0.018(2) 0.095(3) 0.033(2) 0.074(3) c(95) 0.078(3) -0.019(2) 0.011(2) 0.096(3) 0.035(2) 0.082(3) c(96) 0.056(2) -0.001(2) 0.014(2) 0.142(4) 0.066(3) 0.104(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 Cl(1) C(97) 1.734(8) . . yes Cl(2) C(97) 1.728(9) . . yes Cl(3) C(97) 1.69(1) . . yes Cl(4) C(97) 1.68(1) . . yes O(1) C(49) 1.403(4) . . yes O(1) C(89) 1.458(6) . . yes O(2) C(50) 1.371(5) . . yes O(3) C(51) 1.392(5) . . yes O(3) C(93) 1.439(5) . . yes O(4) C(52) 1.379(5) . . yes O(5) C(53) 1.383(4) . . yes O(5) C(92) 1.442(6) . . yes O(6) C(54) 1.396(5) . . yes O(7) C(55) 1.404(5) . . yes O(7) C(96) 1.426(6) . . yes O(8) C(56) 1.365(5) . . yes C(1) C(2) 1.508(6) . . yes C(1) C(48) 1.389(5) . . yes C(1) C(49) 1.379(6) . . yes C(2) C(3) 1.536(7) . . yes C(2) H(1) 0.960(5) . . yes C(2) H(2) 0.960(6) . . yes C(3) C(4) 1.400(6) . . yes C(3) C(56) 1.376(5) . . yes C(4) C(5) 1.372(8) . . yes C(4) H(3) 0.960(6) . . yes C(5) C(6) 1.397(6) . . yes C(5) C(57) 1.541(9) . . yes C(6) C(7) 1.398(6) . . yes C(6) H(4) 0.960(8) . . yes C(7) C(8) 1.502(5) . . yes C(7) C(56) 1.387(7) . . yes C(8) C(9) 1.518(7) . . yes C(8) H(5) 0.960(8) . . yes C(8) H(6) 0.960(7) . . yes C(9) C(10) 1.385(7) . . yes C(9) C(55) 1.384(6) . . yes C(10) C(11) 1.384(7) . . yes C(10) H(7) 0.960(6) . . yes C(11) C(12) 1.393(7) . . yes C(11) C(61) 1.504(7) . . yes C(12) C(13) 1.386(7) . . yes C(12) H(8) 0.960(7) . . yes C(13) C(14) 1.534(7) . . yes C(13) C(55) 1.372(7) . . yes C(14) C(15) 1.511(7) . . yes C(14) H(9) 0.960(7) . . yes C(14) H(10) 0.960(8) . . yes C(15) C(16) 1.384(5) . . yes C(15) C(54) 1.409(7) . . yes C(16) C(17) 1.379(7) . . yes C(16) H(11) 0.960(7) . . yes C(17) C(18) 1.408(7) . . yes C(17) C(65) 1.537(5) . . yes C(18) C(19) 1.392(5) . . yes C(18) H(12) 0.960(7) . . yes C(19) C(20) 1.518(7) . . yes C(19) C(54) 1.378(7) . . yes C(20) C(21) 1.524(6) . . yes C(20) H(111) 0.960(7) . . yes C(20) H(112) 0.960(6) . . yes C(21) C(22) 1.393(5) . . yes C(21) C(53) 1.387(6) . . yes C(22) C(23) 1.419(7) . . yes C(22) H(14) 0.960(7) . . yes C(23) C(24) 1.367(6) . . yes C(23) C(69) 1.526(6) . . yes C(24) C(25) 1.404(4) . . yes C(24) H(15) 0.960(7) . . yes C(25) C(26) 1.509(6) . . yes C(25) C(53) 1.396(6) . . yes C(26) C(27) 1.506(6) . . yes C(26) H(16) 0.960(5) . . yes C(26) H(17) 0.960(6) . . yes C(27) C(28) 1.402(7) . . yes C(27) C(52) 1.379(7) . . yes C(28) C(29) 1.371(7) . . yes C(28) H(18) 0.960(8) . . yes C(29) C(30) 1.388(8) . . yes C(29) C(73) 1.534(8) . . yes C(30) C(31) 1.401(7) . . yes C(30) H(19) 0.960(7) . . yes C(31) C(32) 1.505(7) . . yes C(31) C(52) 1.385(6) . . yes C(32) C(33) 1.519(5) . . yes C(32) H(20) 0.960(6) . . yes C(32) H(21) 0.960(7) . . yes C(33) C(34) 1.373(6) . . yes C(33) C(51) 1.395(5) . . yes C(34) C(35) 1.381(5) . . yes C(34) H(22) 0.960(6) . . yes C(35) C(36) 1.409(6) . . yes C(35) C(77) 1.518(7) . . yes C(36) C(37) 1.388(6) . . yes C(36) H(23) 0.960(5) . . yes C(37) C(38) 1.515(5) . . yes C(37) C(51) 1.395(5) . . yes C(38) C(39) 1.515(4) . . yes C(38) H(24) 0.960(7) . . yes C(38) H(25) 0.960(6) . . yes C(39) C(40) 1.389(6) . . yes C(39) C(50) 1.384(6) . . yes C(40) C(41) 1.392(5) . . yes C(40) H(26) 0.960(7) . . yes C(41) C(42) 1.392(7) . . yes C(41) C(81) 1.508(7) . . yes C(42) C(43) 1.397(6) . . yes C(42) H(27) 0.960(5) . . yes C(43) C(44) 1.509(6) . . yes C(43) C(50) 1.387(4) . . yes C(44) C(45) 1.524(6) . . yes C(44) H(28) 0.960(5) . . yes C(44) H(29) 0.960(5) . . yes C(45) C(46) 1.390(5) . . yes C(45) C(49) 1.372(5) . . yes C(46) C(47) 1.387(6) . . yes C(46) H(30) 0.960(6) . . yes C(47) C(48) 1.370(7) . . yes C(47) C(85) 1.542(6) . . yes C(48) H(31) 0.960(6) . . yes C(57) C(58) 1.45(1) . . yes C(57) C(59) 1.49(2) . . yes C(57) C(60) 1.41(2) . . yes C(58) H(128) 0.96(2) . . yes C(58) H(129) 0.96(2) . . yes C(58) H(130) 0.96(2) . . yes C(59) H(34) 0.96(2) . . yes C(59) H(35) 0.96(2) . . yes C(59) H(36) 0.96(2) . . yes C(60) H(37) 0.96(2) . . yes C(60) H(38) 0.96(2) . . yes C(60) H(39) 0.96(3) . . yes C(61) C(62) 1.48(2) . . yes C(61) C(63) 1.41(1) . . yes C(61) C(64) 1.42(2) . . yes C(62) H(40) 0.96(2) . . yes C(62) H(41) 0.96(2) . . yes C(62) H(42) 0.96(2) . . yes C(63) H(134) 0.96(2) . . yes C(63) H(135) 0.96(3) . . yes C(63) H(136) 0.96(3) . . yes C(64) H(125) 0.96(2) . . yes C(64) H(126) 0.96(2) . . yes C(64) H(127) 0.96(2) . . yes C(65) C(66) 1.46(1) . . yes C(65) C(67) 1.47(1) . . yes C(65) C(68) 1.39(2) . . yes C(66) H(131) 0.96(1) . . yes C(66) H(132) 0.96(3) . . yes C(66) H(133) 0.96(2) . . yes C(67) H(49) 0.96(2) . . yes C(67) H(50) 0.96(2) . . yes C(67) H(51) 0.96(2) . . yes C(68) H(122) 0.96(1) . . yes C(68) H(123) 0.96(3) . . yes C(68) H(124) 0.96(3) . . yes C(69) C(70) 1.53(1) . . yes C(69) C(71) 1.52(1) . . yes C(69) C(72) 1.49(1) . . yes C(70) H(54) 0.96(1) . . yes C(70) H(55) 0.96(2) . . yes C(70) H(56) 0.96(2) . . yes C(71) H(57) 0.960(8) . . yes C(71) H(58) 0.96(1) . . yes C(71) H(59) 0.96(1) . . yes C(72) H(60) 0.960(8) . . yes C(72) H(61) 0.96(1) . . yes C(72) H(62) 0.96(1) . . yes C(73) C(74) 1.40(2) . . yes C(73) C(75) 1.39(2) . . yes C(73) C(76) 1.40(1) . . yes C(74) H(137) 0.96(2) . . yes C(74) H(138) 0.96(2) . . yes C(74) H(139) 0.96(2) . . yes C(75) H(65) 0.96(2) . . yes C(75) H(66) 0.96(4) . . yes C(75) H(67) 0.96(3) . . yes C(76) H(113) 0.96(1) . . yes C(76) H(114) 0.96(2) . . yes C(76) H(115) 0.96(2) . . yes C(77) C(78) 1.377(9) . . yes C(77) C(79) 1.38(1) . . yes C(77) C(80) 1.46(1) . . yes C(78) H(116) 0.96(2) . . yes C(78) H(117) 0.96(3) . . yes C(78) H(118) 0.96(3) . . yes C(79) H(119) 0.96(3) . . yes C(79) H(120) 0.96(3) . . yes C(79) H(121) 0.96(3) . . yes C(80) H(74) 0.96(2) . . yes C(80) H(75) 0.96(3) . . yes C(80) H(76) 0.96(2) . . yes C(81) C(82) 1.50(1) . . yes C(81) C(83) 1.44(1) . . yes C(81) C(84) 1.45(1) . . yes C(82) H(77) 0.96(1) . . yes C(82) H(78) 0.96(3) . . yes C(82) H(79) 0.96(2) . . yes C(83) H(80) 0.96(1) . . yes C(83) H(81) 0.96(2) . . yes C(83) H(82) 0.96(2) . . yes C(84) H(83) 0.96(1) . . yes C(84) H(84) 0.96(1) . . yes C(84) H(85) 0.96(2) . . yes C(85) C(86) 1.48(1) . . yes C(85) C(87) 1.50(1) . . yes C(85) C(88) 1.48(1) . . yes C(86) H(86) 0.96(2) . . yes C(86) H(87) 0.96(2) . . yes C(86) H(88) 0.96(2) . . yes C(87) H(89) 0.960(9) . . yes C(87) H(90) 0.96(2) . . yes C(87) H(91) 0.96(2) . . yes C(88) H(92) 0.96(1) . . yes C(88) H(93) 0.96(2) . . yes C(88) H(94) 0.96(2) . . yes C(89) C(90) 1.523(6) . . yes C(89) H(95) 0.960(6) . . yes C(89) H(96) 0.960(7) . . yes C(90) C(91) 1.484(7) . . yes C(90) H(97) 0.960(8) . . yes C(90) H(98) 0.960(8) . . yes C(91) C(92) 1.527(5) . . yes C(91) H(99) 0.960(8) . . yes C(91) H(100) 0.960(8) . . yes C(92) H(101) 0.960(7) . . yes C(92) H(102) 0.960(6) . . yes C(93) C(94) 1.491(7) . . yes C(93) H(103) 0.960(7) . . yes C(93) H(104) 0.960(6) . . yes C(94) C(95) 1.523(7) . . yes C(94) H(105) 0.960(7) . . yes C(94) H(106) 0.960(7) . . yes C(95) C(96) 1.470(8) . . yes C(95) H(107) 0.960(8) . . yes C(95) H(108) 0.960(7) . . yes C(96) H(109) 0.960(8) . . yes C(96) H(110) 0.960(9) . . 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 C(89) O(1) C(49) 113.5(3) . . . yes C(93) O(3) C(51) 113.8(3) . . . yes C(92) O(5) C(53) 112.7(3) . . . yes C(96) O(7) C(55) 115.2(3) . . . yes C(2) C(1) C(48) 120.0(4) . . . yes C(49) C(1) C(48) 117.0(4) . . . yes C(49) C(1) C(2) 122.9(3) . . . yes H(2) C(2) C(3) 108.4(5) . . . yes H(1) C(2) C(3) 109.0(4) . . . yes H(1) C(2) H(2) 109.5(6) . . . yes C(1) C(2) C(3) 113.0(4) . . . yes C(1) C(2) H(2) 108.4(4) . . . yes C(1) C(2) H(1) 108.6(5) . . . yes C(56) C(3) C(4) 118.8(4) . . . yes C(2) C(3) C(4) 120.4(3) . . . yes C(2) C(3) C(56) 120.7(4) . . . yes H(3) C(4) C(5) 118.9(6) . . . yes C(3) C(4) C(5) 122.4(4) . . . yes C(3) C(4) H(3) 118.7(6) . . . yes C(57) C(5) C(6) 119.9(5) . . . yes C(4) C(5) C(6) 116.7(4) . . . yes C(4) C(5) C(57) 123.4(4) . . . yes C(5) C(6) C(7) 123.0(5) . . . yes H(4) C(6) C(7) 118.5(5) . . . yes H(4) C(6) C(5) 118.5(5) . . . yes C(8) C(7) C(56) 122.7(4) . . . yes C(6) C(7) C(56) 117.5(4) . . . yes C(6) C(7) C(8) 119.8(5) . . . yes H(6) C(8) C(9) 108.3(5) . . . yes C(7) C(8) C(9) 113.7(4) . . . yes C(7) C(8) H(6) 108.4(5) . . . yes H(5) C(8) C(9) 108.4(5) . . . yes H(5) C(8) H(6) 109.5(7) . . . yes H(5) C(8) C(7) 108.5(5) . . . yes C(55) C(9) C(10) 118.2(4) . . . yes C(8) C(9) C(10) 120.7(4) . . . yes C(8) C(9) C(55) 121.1(4) . . . yes C(9) C(10) C(11) 122.3(4) . . . yes H(7) C(10) C(11) 118.8(5) . . . yes H(7) C(10) C(9) 118.9(6) . . . yes C(61) C(11) C(10) 122.9(4) . . . yes C(12) C(11) C(10) 117.0(4) . . . yes C(12) C(11) C(61) 120.0(5) . . . yes C(13) C(12) H(8) 118.5(6) . . . yes C(11) C(12) H(8) 119.1(6) . . . yes C(11) C(12) C(13) 122.4(5) . . . yes C(55) C(13) C(14) 120.9(4) . . . yes C(12) C(13) C(14) 120.6(4) . . . yes C(12) C(13) C(55) 118.1(4) . . . yes C(15) C(14) H(10) 109.5(5) . . . yes C(13) C(14) H(10) 109.4(6) . . . yes C(13) C(14) C(15) 111.9(3) . . . yes H(9) C(14) H(10) 109.5(6) . . . yes H(9) C(14) C(15) 108.3(6) . . . yes H(9) C(14) C(13) 108.2(6) . . . yes C(14) C(15) C(54) 118.9(4) . . . yes C(16) C(15) C(54) 117.9(4) . . . yes C(16) C(15) C(14) 123.2(4) . . . yes H(11) C(16) C(17) 118.7(4) . . . yes C(15) C(16) C(17) 122.5(4) . . . yes C(15) C(16) H(11) 118.8(5) . . . yes C(18) C(17) C(16) 118.1(4) . . . yes C(65) C(17) C(16) 120.0(4) . . . yes C(65) C(17) C(18) 121.9(4) . . . yes C(17) C(18) H(12) 119.5(4) . . . yes C(19) C(18) H(12) 119.4(5) . . . yes C(19) C(18) C(17) 121.1(5) . . . yes C(54) C(19) C(20) 122.4(3) . . . yes C(18) C(19) C(20) 118.7(4) . . . yes C(18) C(19) C(54) 118.9(4) . . . yes H(111) C(20) C(19) 106.8(4) . . . yes H(112) C(20) C(19) 107.5(5) . . . yes H(112) C(20) H(111) 109.5(7) . . . yes C(21) C(20) C(19) 118.4(4) . . . yes C(21) C(20) H(111) 106.9(5) . . . yes C(21) C(20) H(112) 107.5(4) . . . yes C(22) C(21) C(53) 118.7(4) . . . yes C(20) C(21) C(53) 122.6(3) . . . yes C(20) C(21) C(22) 118.5(4) . . . yes C(23) C(22) C(21) 121.9(4) . . . yes H(14) C(22) C(21) 119.1(5) . . . yes H(14) C(22) C(23) 119.0(4) . . . yes C(24) C(23) C(22) 116.3(3) . . . yes C(69) C(23) C(22) 119.9(4) . . . yes C(69) C(23) C(24) 123.8(4) . . . yes H(15) C(24) C(25) 117.9(5) . . . yes C(23) C(24) C(25) 124.3(4) . . . yes C(23) C(24) H(15) 117.9(4) . . . yes C(24) C(25) C(53) 117.1(4) . . . yes C(26) C(25) C(53) 122.0(3) . . . yes C(26) C(25) C(24) 120.7(4) . . . yes C(25) C(26) H(17) 108.0(5) . . . yes C(27) C(26) H(17) 108.1(5) . . . yes C(27) C(26) C(25) 115.3(3) . . . yes H(16) C(26) H(17) 109.5(5) . . . yes H(16) C(26) C(25) 108.0(5) . . . yes H(16) C(26) C(27) 108.0(5) . . . yes C(26) C(27) C(28) 120.7(4) . . . yes C(52) C(27) C(28) 118.3(4) . . . yes C(52) C(27) C(26) 120.9(4) . . . yes C(27) C(28) C(29) 122.4(5) . . . yes H(18) C(28) C(29) 118.8(6) . . . yes H(18) C(28) C(27) 118.9(6) . . . yes C(30) C(29) C(73) 120.8(5) . . . yes C(28) C(29) C(73) 121.7(6) . . . yes C(28) C(29) C(30) 117.5(5) . . . yes C(31) C(30) H(19) 118.8(6) . . . yes C(29) C(30) H(19) 118.9(6) . . . yes C(29) C(30) C(31) 122.4(5) . . . yes C(52) C(31) C(30) 117.8(5) . . . yes C(32) C(31) C(30) 119.7(4) . . . yes C(32) C(31) C(52) 122.5(4) . . . yes C(31) C(32) H(20) 108.7(5) . . . yes H(21) C(32) H(20) 109.5(6) . . . yes H(21) C(32) C(31) 108.1(6) . . . yes C(33) C(32) H(20) 108.3(5) . . . yes C(33) C(32) C(31) 113.7(3) . . . yes C(33) C(32) H(21) 108.4(5) . . . yes C(51) C(33) C(34) 117.8(3) . . . yes C(32) C(33) C(34) 121.2(4) . . . yes C(32) C(33) C(51) 121.0(4) . . . yes C(35) C(34) H(22) 118.1(5) . . . yes C(33) C(34) H(22) 118.0(4) . . . yes C(33) C(34) C(35) 123.9(4) . . . yes C(77) C(35) C(34) 122.7(4) . . . yes C(36) C(35) C(34) 116.4(4) . . . yes C(36) C(35) C(77) 121.0(4) . . . yes H(23) C(36) C(35) 118.8(5) . . . yes C(37) C(36) C(35) 122.4(4) . . . yes C(37) C(36) H(23) 118.8(5) . . . yes C(51) C(37) C(36) 117.8(3) . . . yes C(38) C(37) C(36) 119.7(3) . . . yes C(38) C(37) C(51) 122.4(4) . . . yes C(37) C(38) H(25) 108.2(4) . . . yes C(39) C(38) H(25) 107.9(4) . . . yes C(39) C(38) C(37) 113.1(3) . . . yes H(24) C(38) H(25) 109.5(6) . . . yes H(24) C(38) C(37) 108.9(4) . . . yes H(24) C(38) C(39) 109.1(4) . . . yes C(38) C(39) C(50) 120.3(3) . . . yes C(40) C(39) C(50) 118.5(3) . . . yes C(40) C(39) C(38) 121.2(4) . . . yes H(26) C(40) C(41) 118.3(5) . . . yes C(39) C(40) C(41) 123.2(4) . . . yes C(39) C(40) H(26) 118.4(4) . . . yes C(81) C(41) C(40) 121.4(4) . . . yes C(42) C(41) C(40) 115.8(4) . . . yes C(42) C(41) C(81) 122.8(4) . . . yes C(41) C(42) C(43) 123.2(3) . . . yes H(27) C(42) C(43) 118.6(5) . . . yes H(27) C(42) C(41) 118.2(5) . . . yes C(44) C(43) C(42) 119.5(3) . . . yes C(50) C(43) C(42) 118.1(4) . . . yes C(50) C(43) C(44) 122.4(4) . . . yes H(28) C(44) H(29) 109.5(5) . . . yes C(43) C(44) H(29) 108.9(5) . . . yes C(43) C(44) H(28) 108.8(4) . . . yes C(45) C(44) H(29) 108.7(4) . . . yes C(45) C(44) H(28) 109.2(5) . . . yes C(45) C(44) C(43) 111.7(3) . . . yes C(49) C(45) C(46) 118.9(4) . . . yes C(44) C(45) C(46) 118.8(3) . . . yes C(44) C(45) C(49) 122.3(3) . . . yes C(47) C(46) C(45) 121.3(4) . . . yes H(30) C(46) C(45) 119.3(5) . . . yes H(30) C(46) C(47) 119.4(4) . . . yes C(48) C(47) C(46) 117.2(4) . . . yes C(85) C(47) C(46) 120.4(4) . . . yes C(85) C(47) C(48) 122.4(4) . . . yes H(31) C(48) C(47) 117.9(5) . . . yes C(1) C(48) C(47) 123.6(4) . . . yes C(1) C(48) H(31) 118.5(5) . . . yes O(1) C(49) C(1) 119.9(3) . . . yes C(45) C(49) C(1) 121.9(3) . . . yes C(45) C(49) O(1) 118.1(3) . . . yes O(2) C(50) C(43) 121.8(4) . . . yes C(39) C(50) C(43) 121.1(4) . . . yes C(39) C(50) O(2) 117.0(3) . . . yes C(37) C(51) C(33) 121.7(4) . . . yes O(3) C(51) C(33) 118.4(3) . . . yes O(3) C(51) C(37) 119.7(3) . . . yes O(4) C(52) C(31) 122.4(4) . . . yes C(27) C(52) C(31) 121.7(4) . . . yes C(27) C(52) O(4) 115.9(4) . . . yes C(21) C(53) O(5) 118.5(4) . . . yes C(25) C(53) O(5) 119.8(3) . . . yes C(25) C(53) C(21) 121.6(3) . . . yes C(15) C(54) O(6) 118.0(4) . . . yes C(19) C(54) O(6) 120.6(4) . . . yes C(19) C(54) C(15) 121.4(4) . . . yes O(7) C(55) C(9) 117.1(4) . . . yes C(13) C(55) C(9) 122.0(4) . . . yes C(13) C(55) O(7) 120.9(4) . . . yes C(3) C(56) O(8) 117.2(4) . . . yes C(7) C(56) O(8) 121.2(3) . . . yes C(7) C(56) C(3) 121.5(4) . . . yes C(59) C(57) C(5) 108.4(7) . . . yes C(58) C(57) C(5) 111.8(8) . . . yes C(58) C(57) C(59) 110.2(9) . . . yes C(60) C(57) C(5) 114.1(8) . . . yes C(60) C(57) C(59) 97(1) . . . yes C(60) C(57) C(58) 113.7(8) . . . yes H(129) C(58) H(128) 109(1) . . . yes C(57) C(58) H(128) 109(1) . . . yes C(57) C(58) H(129) 109(1) . . . yes H(130) C(58) H(128) 109(1) . . . yes H(130) C(58) H(129) 109(1) . . . yes H(130) C(58) C(57) 109(1) . . . yes H(34) C(59) C(57) 109(1) . . . yes H(35) C(59) C(57) 110(1) . . . yes H(35) C(59) H(34) 109(1) . . . yes H(36) C(59) C(57) 108(1) . . . yes H(36) C(59) H(34) 109(2) . . . yes H(36) C(59) H(35) 109(1) . . . yes H(37) C(60) H(39) 109(2) . . . yes H(38) C(60) H(39) 109(2) . . . yes H(38) C(60) H(37) 109(2) . . . yes C(57) C(60) H(39) 106(1) . . . yes C(57) C(60) H(37) 112(1) . . . yes C(57) C(60) H(38) 110(1) . . . yes C(11) C(61) C(62) 112.9(7) . . . yes C(64) C(61) C(62) 109.7(8) . . . yes C(64) C(61) C(11) 111.6(7) . . . yes C(63) C(61) C(62) 100(1) . . . yes C(63) C(61) C(11) 112.3(6) . . . yes C(63) C(61) C(64) 109(1) . . . yes H(41) C(62) H(42) 109(1) . . . yes H(40) C(62) H(42) 109(2) . . . yes H(40) C(62) H(41) 109(1) . . . yes C(61) C(62) H(42) 105(1) . . . yes C(61) C(62) H(41) 112(1) . . . yes C(61) C(62) H(40) 110(1) . . . yes H(136) C(63) H(134) 109(2) . . . yes H(135) C(63) H(134) 109(2) . . . yes H(135) C(63) H(136) 109(1) . . . yes C(61) C(63) H(134) 109(1) . . . yes C(61) C(63) H(136) 106(1) . . . yes C(61) C(63) H(135) 112(1) . . . yes H(125) C(64) C(61) 110(1) . . . yes H(127) C(64) C(61) 104(1) . . . yes H(127) C(64) H(125) 109(1) . . . yes H(126) C(64) C(61) 113(1) . . . yes H(126) C(64) H(125) 109(2) . . . yes H(126) C(64) H(127) 109(1) . . . yes C(66) C(65) C(67) 108.7(9) . . . yes C(17) C(65) C(67) 110.7(7) . . . yes C(17) C(65) C(66) 112.1(6) . . . yes C(68) C(65) C(67) 107(1) . . . yes C(68) C(65) C(66) 105(1) . . . yes C(68) C(65) C(17) 112.3(6) . . . yes H(132) C(66) H(131) 109(2) . . . yes C(65) C(66) H(131) 109(1) . . . yes C(65) C(66) H(132) 110(1) . . . yes H(133) C(66) H(131) 109(1) . . . yes H(133) C(66) H(132) 109(1) . . . yes H(133) C(66) C(65) 107(1) . . . yes H(50) C(67) C(65) 109(1) . . . yes H(49) C(67) C(65) 109(1) . . . yes H(49) C(67) H(50) 109(1) . . . yes H(51) C(67) C(65) 109(1) . . . yes H(51) C(67) H(50) 109(1) . . . yes H(51) C(67) H(49) 109(1) . . . yes H(124) C(68) H(123) 109(1) . . . yes C(65) C(68) H(123) 112(1) . . . yes C(65) C(68) H(124) 104(1) . . . yes H(122) C(68) H(123) 109(2) . . . yes H(122) C(68) H(124) 109(2) . . . yes H(122) C(68) C(65) 110(1) . . . yes C(70) C(69) C(23) 110.3(6) . . . yes C(72) C(69) C(23) 112.5(5) . . . yes C(72) C(69) C(70) 112.1(7) . . . yes C(71) C(69) C(23) 110.0(5) . . . yes C(71) C(69) C(70) 103.9(7) . . . yes C(71) C(69) C(72) 107.7(6) . . . yes H(55) C(70) H(56) 109(1) . . . yes H(54) C(70) H(56) 109(1) . . . yes H(54) C(70) H(55) 109(1) . . . yes C(69) C(70) H(56) 108(1) . . . yes C(69) C(70) H(55) 110(1) . . . yes C(69) C(70) H(54) 109(1) . . . yes H(59) C(71) C(69) 108.7(9) . . . yes H(57) C(71) C(69) 110.6(9) . . . yes H(57) C(71) H(59) 109.5(9) . . . yes H(58) C(71) C(69) 109.1(7) . . . yes H(58) C(71) H(59) 109(1) . . . yes H(58) C(71) H(57) 109(1) . . . yes H(62) C(72) H(60) 109(1) . . . yes C(69) C(72) H(60) 109.7(8) . . . yes C(69) C(72) H(62) 110.6(9) . . . yes H(61) C(72) H(60) 109(1) . . . yes H(61) C(72) H(62) 109(1) . . . yes H(61) C(72) C(69) 108.2(9) . . . yes C(74) C(73) C(76) 116.7(8) . . . yes C(29) C(73) C(76) 115.0(8) . . . yes C(29) C(73) C(74) 112.2(7) . . . yes C(75) C(73) C(76) 106(1) . . . yes C(75) C(73) C(74) 95(1) . . . yes C(75) C(73) C(29) 108.6(7) . . . yes H(138) C(74) C(73) 109(1) . . . yes H(137) C(74) C(73) 109(1) . . . yes H(137) C(74) H(138) 109(2) . . . yes H(139) C(74) C(73) 109(2) . . . yes H(139) C(74) H(138) 109(1) . . . yes H(139) C(74) H(137) 109(1) . . . yes H(66) C(75) H(65) 109(3) . . . yes C(73) C(75) H(65) 110(1) . . . yes C(73) C(75) H(66) 112(2) . . . yes H(67) C(75) H(65) 109(2) . . . yes H(67) C(75) H(66) 109(2) . . . yes H(67) C(75) C(73) 105(2) . . . yes H(115) C(76) H(113) 109(1) . . . yes C(73) C(76) H(113) 110(1) . . . yes C(73) C(76) H(115) 111.1(8) . . . yes H(114) C(76) H(113) 109(1) . . . yes H(114) C(76) H(115) 109(1) . . . yes H(114) C(76) C(73) 107(1) . . . yes C(79) C(77) C(78) 108(1) . . . yes C(35) C(77) C(78) 114.9(8) . . . yes C(35) C(77) C(79) 109(1) . . . yes C(80) C(77) C(78) 103(1) . . . yes C(80) C(77) C(79) 108(1) . . . yes C(80) C(77) C(35) 111.7(7) . . . yes H(117) C(78) H(116) 109(2) . . . yes H(118) C(78) H(116) 109(2) . . . yes H(118) C(78) H(117) 109(2) . . . yes C(77) C(78) H(116) 110(1) . . . yes C(77) C(78) H(117) 107(1) . . . yes C(77) C(78) H(118) 109(1) . . . yes H(120) C(79) H(119) 109(2) . . . yes C(77) C(79) H(119) 109(2) . . . yes C(77) C(79) H(120) 110(1) . . . yes H(121) C(79) H(119) 109(2) . . . yes H(121) C(79) H(120) 109(2) . . . yes H(121) C(79) C(77) 108(1) . . . yes H(75) C(80) H(76) 109(2) . . . yes H(74) C(80) H(76) 109(1) . . . yes H(74) C(80) H(75) 109(1) . . . yes C(77) C(80) H(76) 108(1) . . . yes C(77) C(80) H(75) 109(1) . . . yes C(77) C(80) H(74) 110(1) . . . yes C(41) C(81) C(84) 112.1(5) . . . yes C(82) C(81) C(84) 101(1) . . . yes C(82) C(81) C(41) 108.4(5) . . . yes C(83) C(81) C(84) 111.5(6) . . . yes C(83) C(81) C(41) 114.0(6) . . . yes C(83) C(81) C(82) 108.5(9) . . . yes H(77) C(82) H(79) 109(1) . . . yes C(81) C(82) H(79) 109(1) . . . yes C(81) C(82) H(77) 109(1) . . . yes H(78) C(82) H(79) 109(1) . . . yes H(78) C(82) H(77) 109(2) . . . yes H(78) C(82) C(81) 109(1) . . . yes H(82) C(83) C(81) 111(1) . . . yes H(80) C(83) C(81) 109(1) . . . yes H(80) C(83) H(82) 109(1) . . . yes H(81) C(83) C(81) 107(1) . . . yes H(81) C(83) H(82) 109(1) . . . yes H(81) C(83) H(80) 109(1) . . . yes H(85) C(84) H(84) 109(1) . . . yes C(81) C(84) H(84) 108(1) . . . yes C(81) C(84) H(85) 109(1) . . . yes H(83) C(84) H(84) 109(1) . . . yes H(83) C(84) H(85) 109(1) . . . yes H(83) C(84) C(81) 110(1) . . . yes C(88) C(85) C(87) 106.1(8) . . . yes C(86) C(85) C(87) 107.8(8) . . . yes C(86) C(85) C(88) 111.4(8) . . . yes C(47) C(85) C(87) 112.1(5) . . . yes C(47) C(85) C(88) 110.2(5) . . . yes C(47) C(85) C(86) 109.2(7) . . . yes C(85) C(86) H(86) 110(1) . . . yes H(87) C(86) H(86) 109(1) . . . yes H(87) C(86) C(85) 108(1) . . . yes H(88) C(86) H(86) 109(1) . . . yes H(88) C(86) C(85) 109(1) . . . yes H(88) C(86) H(87) 109(1) . . . yes C(85) C(87) H(89) 109.4(9) . . . yes H(90) C(87) H(89) 109(1) . . . yes H(90) C(87) C(85) 108(1) . . . yes H(91) C(87) H(89) 109(1) . . . yes H(91) C(87) C(85) 110(1) . . . yes H(91) C(87) H(90) 109(1) . . . yes H(92) C(88) H(93) 109(1) . . . yes H(94) C(88) H(93) 109(1) . . . yes H(94) C(88) H(92) 109(1) . . . yes C(85) C(88) H(93) 110(1) . . . yes C(85) C(88) H(92) 109(1) . . . yes C(85) C(88) H(94) 108(1) . . . yes H(95) C(89) O(1) 109.9(5) . . . yes C(90) C(89) O(1) 106.9(4) . . . yes C(90) C(89) H(95) 110.2(5) . . . yes H(96) C(89) O(1) 110.2(5) . . . yes H(96) C(89) H(95) 109.5(6) . . . yes H(96) C(89) C(90) 110.1(5) . . . yes C(89) C(90) C(91) 112.9(4) . . . yes H(97) C(90) C(91) 108.8(5) . . . yes H(97) C(90) C(89) 109.0(5) . . . yes H(98) C(90) C(91) 108.3(6) . . . yes H(98) C(90) C(89) 108.4(5) . . . yes H(98) C(90) H(97) 109.5(7) . . . yes H(100) C(91) C(90) 107.7(5) . . . yes H(99) C(91) C(90) 108.2(6) . . . yes H(99) C(91) H(100) 109.5(7) . . . yes C(92) C(91) C(90) 115.2(4) . . . yes C(92) C(91) H(100) 108.2(5) . . . yes C(92) C(91) H(99) 108.0(5) . . . yes C(91) C(92) O(5) 107.7(4) . . . yes H(102) C(92) O(5) 110.1(5) . . . yes H(102) C(92) C(91) 110.1(5) . . . yes H(101) C(92) O(5) 109.6(5) . . . yes H(101) C(92) C(91) 109.8(4) . . . yes H(101) C(92) H(102) 109.5(6) . . . yes H(104) C(93) C(94) 109.6(4) . . . yes O(3) C(93) C(94) 108.9(4) . . . yes O(3) C(93) H(104) 109.5(5) . . . yes H(103) C(93) C(94) 109.7(5) . . . yes H(103) C(93) H(104) 109.5(7) . . . yes H(103) C(93) O(3) 109.5(4) . . . yes C(95) C(94) H(106) 109.0(6) . . . yes H(105) C(94) H(106) 109.5(5) . . . yes H(105) C(94) C(95) 107.3(5) . . . yes C(93) C(94) H(106) 108.7(5) . . . yes C(93) C(94) C(95) 114.8(3) . . . yes C(93) C(94) H(105) 107.4(6) . . . yes H(108) C(95) C(94) 109.9(6) . . . yes H(107) C(95) C(94) 108.3(5) . . . yes H(107) C(95) H(108) 109.5(6) . . . yes C(96) C(95) C(94) 110.9(4) . . . yes C(96) C(95) H(108) 109.2(6) . . . yes C(96) C(95) H(107) 109.1(7) . . . yes H(110) C(96) O(7) 109.3(5) . . . yes C(95) C(96) O(7) 111.4(4) . . . yes C(95) C(96) H(110) 109.0(7) . . . yes H(109) C(96) O(7) 108.7(7) . . . yes H(109) C(96) H(110) 109.5(7) . . . yes H(109) C(96) C(95) 109.0(6) . . . yes Cl(1) C(97) Cl(4) 24.5(4) . . . yes Cl(3) C(97) Cl(4) 106.0(7) . . . yes Cl(3) C(97) Cl(1) 118.4(6) . . . yes Cl(2) C(97) Cl(4) 92.6(6) . . . yes Cl(2) C(97) Cl(1) 114.8(6) . . . yes Cl(2) C(97) Cl(3) 33.7(3) . . . 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 ? ? ? . . ?