Supplementary Material (ESI) for Chemical Communications This journal is (C) The Royal Society of Chemistry 2001 data__PCCN1 _database_code_CSD 166846 _audit_creation_date '2001-09-04' _audit_creation_method 'by CrystalStructure v2.00' _audit_update_record ? _journal_coden_Cambridge 182 loop_ _publ_author_name 'Naokazu Kano' 'Azusa Kikuchi' 'Takayuki Kawashima' # SUBMISSION DETAILS _publ_contact_author_name 'Prof Takayuki Kawashima' _publ_contact_author_address ; Department of Chemistry, Graduate School of Science, The University of Tokyo 7-3-1 Hongo, Bunkyo-ku, Tokyo, Japan ; _publ_contact_author_email 'takayuki@chem..s.u-tokyo.ac.jp' _publ_contact_author_fax '+81-3-5800-6899' _publ_contact_author_phone '+81-3-5841-4338' _publ_contact_letter ; ; _publ_requested_journal 'Chemical Communications' _publ_requested_category 'FO or CO' _publ_requested_coeditor_name 'Sarah Thomas' #=========================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; The First Isolable Pentacoordinate 1,2lambda5-Azaphosphetine: Synthesis, X-ray crystallographic Analysis, and Dynamic Behaviour ; #=========================================================================== # TEXT _publ_section_references ; Molecular Structure Corporation and Rigaku Corporation. (2001). CrystalStructure. Single Crystal Structure Analysis Software. Version 2.00. MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209. Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan. Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W., CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK. ; #=========================================================================== # CHEMICAL DATA _chemical_formula_sum 'C87 H83 F18 N2 O6 P2 S2 ' _chemical_formula_moiety 'C87 H83 F18 N2 O6 P2 S2 ' _chemical_formula_weight 1720.66 _chemical_melting_point ? #=========================================================================== # CRYSTAL DATA _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' '-x,-y,-z' #---------------------------------------------------------------------- _cell_length_a 12.246(2) _cell_length_b 16.830(2) _cell_length_c 20.7758(11) _cell_angle_alpha 79.555(3) _cell_angle_beta 85.597(3) _cell_angle_gamma 86.0042(10) _cell_volume 4191.6(7) _cell_formula_units_Z 2 _cell_measurement_reflns_used 8635 _cell_measurement_theta_min 1.1 _cell_measurement_theta_max 13.6 _cell_measurement_temperature 150.1 #--------------------------------------------------------------------- _exptl_crystal_description 'platelet' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.363 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.195 _exptl_absorpt_correction_type none #======================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.32 _diffrn_reflns_number 37809 _diffrn_reflns_av_R_equivalents 0.039 _diffrn_reflns_theta_max 27.10 _diffrn_measured_fraction_theta_max 0.9637 _diffrn_reflns_theta_full 27.10 _diffrn_measured_fraction_theta_full 0.9637 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 23 #=========================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). Hydrogen atoms are treated with riding method. ; _reflns_number_total 17839 _reflns_number_gt 9247 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0410 _refine_ls_wR_factor_ref 0.0430 _refine_ls_hydrogen_treatment riding _refine_ls_number_reflns 9247 _refine_ls_number_parameters 1137 _refine_ls_goodness_of_fit_ref 1.477 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/\s^2^(Fo)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.36 _refine_diff_density_min -0.30 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'F' 'F' 0.026 0.016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'N' 'N' 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'P' 'P' 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'S' 'S' 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #========================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.77396(7) 0.60260(5) 0.22863(4) 0.0281(2) Uani 1.00 1 d . . . S2 S 0.75391(7) 0.19287(5) 0.22133(4) 0.0262(2) Uani 1.00 1 d . . . P1 P 0.56359(7) 0.71949(5) 0.24276(4) 0.0223(2) Uani 1.00 1 d . . . P2 P 0.91496(7) 0.22990(5) 0.32254(4) 0.0223(2) Uani 1.00 1 d . . . F1 F 0.7667(2) 0.8238(1) 0.40193(11) 0.0509(7) Uani 1.00 1 d . . . F2 F 0.7528(2) 0.6954(1) 0.40902(10) 0.0446(7) Uani 1.00 1 d . . . F3 F 0.8278(2) 0.76474(13) 0.32187(10) 0.0428(7) Uani 1.00 1 d . . . F4 F 0.4462(2) 0.8011(1) 0.37069(10) 0.0446(7) Uani 1.00 1 d . . . F5 F 0.5557(2) 0.8775(1) 0.40369(11) 0.0510(7) Uani 1.00 1 d . . . F6 F 0.5526(2) 0.7516(2) 0.44686(10) 0.0511(7) Uani 1.00 1 d . . . F7 F 0.8612(2) 0.7452(1) 0.19709(11) 0.0522(7) Uani 1.00 1 d . . . F8 F 0.8556(2) 0.6829(2) 0.11675(10) 0.0577(8) Uani 1.00 1 d . . . F9 F 0.9742(2) 0.6439(2) 0.18860(12) 0.0587(8) Uani 1.00 1 d . . . F10 F 0.6175(2) 0.19507(13) 0.39143(10) 0.0407(6) Uani 1.00 1 d . . . F11 F 0.6290(2) 0.1412(1) 0.49301(9) 0.0447(7) Uani 1.00 1 d . . . F12 F 0.6746(2) 0.07137(13) 0.41700(10) 0.0403(6) Uani 1.00 1 d . . . F13 F 0.8223(2) 0.1400(1) 0.54408(9) 0.0473(7) Uani 1.00 1 d . . . F14 F 0.8483(2) 0.04168(13) 0.49060(10) 0.0465(7) Uani 1.00 1 d . . . F15 F 0.9647(2) 0.13359(13) 0.47775(10) 0.0435(7) Uani 1.00 1 d . . . F16 F 0.6736(2) 0.3386(1) 0.17503(12) 0.0619(8) Uani 1.00 1 d . . . F17 F 0.5541(2) 0.2493(2) 0.1981(1) 0.0758(9) Uani 1.00 1 d . . . F18 F 0.6212(2) 0.2964(2) 0.27466(12) 0.0620(8) Uani 1.00 1 d . . . O1 O 0.6078(2) 0.71129(13) 0.31836(10) 0.0259(6) Uani 1.00 1 d . . . O2 O 0.7977(2) 0.5311(2) 0.20085(12) 0.0401(8) Uani 1.00 1 d . . . O3 O 0.7955(2) 0.6022(1) 0.29515(10) 0.0317(7) Uani 1.00 1 d . . . O4 O 0.8466(2) 0.15547(13) 0.36988(10) 0.0252(6) Uani 1.00 1 d . . . O5 O 0.7694(2) 0.1818(2) 0.15444(11) 0.0360(7) Uani 1.00 1 d . . . O6 O 0.7131(2) 0.1295(1) 0.27073(11) 0.0303(7) Uani 1.00 1 d . . . N1 N 0.5305(2) 0.7129(2) 0.14394(12) 0.0242(8) Uani 1.00 1 d . . . N2 N 0.9860(2) 0.3209(2) 0.24622(12) 0.0228(7) Uani 1.00 1 d . . . C1 C 0.6488(3) 0.6442(2) 0.2105(2) 0.0225(9) Uani 1.00 1 d . . . C2 C 0.6037(3) 0.6517(2) 0.1487(2) 0.0241(9) Uani 1.00 1 d . . . C3 C 0.6061(3) 0.8217(2) 0.2223(2) 0.0233(9) Uani 1.00 1 d . . . C4 C 0.6186(3) 0.8702(2) 0.1607(2) 0.0285(10) Uani 1.00 1 d . . . C5 C 0.6648(3) 0.9440(2) 0.1546(2) 0.0368(11) Uani 1.00 1 d . . . C6 C 0.6948(3) 0.9707(2) 0.2098(2) 0.0415(12) Uani 1.00 1 d . . . C7 C 0.6820(3) 0.9238(2) 0.2711(2) 0.0370(11) Uani 1.00 1 d . . . C8 C 0.6397(3) 0.8480(2) 0.2772(2) 0.0267(9) Uani 1.00 1 d . . . C9 C 0.6342(3) 0.7833(2) 0.3374(2) 0.0272(10) Uani 1.00 1 d . . . C10 C 0.7473(3) 0.7661(2) 0.3680(2) 0.0365(11) Uani 1.00 1 d . . . C11 C 0.5463(3) 0.8030(2) 0.3909(2) 0.0363(11) Uani 1.00 1 d . . . C12 C 0.4463(3) 0.7218(2) 0.0984(2) 0.0246(9) Uani 1.00 1 d . . . C13 C 0.3609(3) 0.6698(2) 0.1099(2) 0.0308(10) Uani 1.00 1 d . . . C14 C 0.2815(3) 0.6762(2) 0.0655(2) 0.0371(11) Uani 1.00 1 d . . . C15 C 0.2859(3) 0.7345(2) 0.0091(2) 0.0404(12) Uani 1.00 1 d . . . C16 C 0.3693(3) 0.7862(3) -0.0016(2) 0.0417(12) Uani 1.00 1 d . . . C17 C 0.4493(3) 0.7808(2) 0.0424(2) 0.0341(10) Uani 1.00 1 d . . . C18 C 0.6281(3) 0.6020(2) 0.0965(2) 0.0277(10) Uani 1.00 1 d . . . C19 C 0.6113(3) 0.5198(2) 0.1074(2) 0.0349(11) Uani 1.00 1 d . . . C20 C 0.6262(4) 0.4775(2) 0.0558(2) 0.0472(13) Uani 1.00 1 d . . . C21 C 0.6605(4) 0.5169(3) -0.0057(2) 0.056(2) Uani 1.00 1 d . . . C22 C 0.6812(4) 0.5968(3) -0.0163(2) 0.057(2) Uani 1.00 1 d . . . C23 C 0.6625(3) 0.6402(2) 0.0347(2) 0.0431(12) Uani 1.00 1 d . . . C24 C 0.8709(3) 0.6724(3) 0.1807(2) 0.0376(11) Uani 1.00 1 d . . . C25 C 0.4213(3) 0.6968(2) 0.2674(1) 0.0218(9) Uani 1.00 1 d . . . C26 C 0.3318(3) 0.7525(2) 0.2474(2) 0.0250(9) Uani 1.00 1 d . . . C27 C 0.2269(3) 0.7315(2) 0.2731(2) 0.0294(10) Uani 1.00 1 d . . . C28 C 0.2055(3) 0.6607(2) 0.3158(2) 0.0291(10) Uani 1.00 1 d . . . C29 C 0.2939(3) 0.6070(2) 0.3327(2) 0.0284(10) Uani 1.00 1 d . . . C30 C 0.4020(3) 0.6232(2) 0.3104(2) 0.0235(9) Uani 1.00 1 d . . . C31 C 0.3415(3) 0.8343(2) 0.2030(2) 0.0288(10) Uani 1.00 1 d . . . C32 C 0.3415(3) 0.9023(2) 0.2435(2) 0.0392(11) Uani 1.00 1 d . . . C33 C 0.2479(3) 0.8545(2) 0.1559(2) 0.0388(11) Uani 1.00 1 d . . . C34 C 0.0883(3) 0.6473(2) 0.3433(2) 0.0353(11) Uani 1.00 1 d . . . C35 C 0.0570(3) 0.7033(3) 0.3925(2) 0.0473(13) Uani 1.00 1 d . . . C36 C 0.0653(3) 0.5608(3) 0.3730(2) 0.058(2) Uani 1.00 1 d . . . C37 C 0.4906(3) 0.5590(2) 0.3354(2) 0.0264(9) Uani 1.00 1 d . . . C38 C 0.4864(3) 0.5397(3) 0.4106(2) 0.0460(12) Uani 1.00 1 d . . . C39 C 0.4834(3) 0.4821(2) 0.3075(2) 0.0444(12) Uani 1.00 1 d . . . C40 C 0.8642(3) 0.2316(2) 0.2446(2) 0.0229(9) Uani 1.00 1 d . . . C41 C 0.9299(3) 0.2906(2) 0.2059(2) 0.0224(9) Uani 1.00 1 d . . . C42 C 0.8548(3) 0.3016(2) 0.3720(2) 0.0228(9) Uani 1.00 1 d . . . C43 C 0.8537(3) 0.3857(2) 0.3595(2) 0.0275(9) Uani 1.00 1 d . . . C44 C 0.7980(3) 0.4288(2) 0.4039(2) 0.0316(10) Uani 1.00 1 d . . . C45 C 0.7445(3) 0.3885(2) 0.4604(2) 0.0336(10) Uani 1.00 1 d . . . C46 C 0.7422(3) 0.3046(2) 0.4729(2) 0.0307(10) Uani 1.00 1 d . . . C47 C 0.7965(3) 0.2619(2) 0.4277(2) 0.0253(9) Uani 1.00 1 d . . . C48 C 0.7950(3) 0.1715(2) 0.4297(2) 0.0258(9) Uani 1.00 1 d . . . C49 C 0.6773(3) 0.1439(2) 0.4326(2) 0.0319(10) Uani 1.00 1 d . . . C50 C 0.8584(3) 0.1210(2) 0.4862(2) 0.0351(11) Uani 1.00 1 d . . . C51 C 1.0833(3) 0.3635(2) 0.2244(2) 0.0250(9) Uani 1.00 1 d . . . C52 C 1.0820(3) 0.4466(2) 0.2212(2) 0.0314(10) Uani 1.00 1 d . . . C53 C 1.1773(3) 0.4868(2) 0.2021(2) 0.0370(11) Uani 1.00 1 d . . . C54 C 1.2738(3) 0.4449(2) 0.1866(2) 0.0372(11) Uani 1.00 1 d . . . C55 C 1.2748(3) 0.3615(2) 0.1900(2) 0.0344(11) Uani 1.00 1 d . . . C56 C 1.1802(3) 0.3210(2) 0.2088(2) 0.0304(10) Uani 1.00 1 d . . . C57 C 0.9399(3) 0.3160(2) 0.1336(2) 0.0236(9) Uani 1.00 1 d . . . C58 C 0.9101(3) 0.3954(2) 0.1065(2) 0.0294(10) Uani 1.00 1 d . . . C59 C 0.9238(3) 0.4218(2) 0.0395(2) 0.0345(10) Uani 1.00 1 d . . . C60 C 0.9702(3) 0.3695(2) -0.0006(2) 0.0354(11) Uani 1.00 1 d . . . C61 C 0.9996(3) 0.2909(2) 0.0258(2) 0.0373(11) Uani 1.00 1 d . . . C62 C 0.9829(3) 0.2632(2) 0.0925(2) 0.0299(10) Uani 1.00 1 d . . . C63 C 0.6450(3) 0.2737(2) 0.2175(2) 0.0403(12) Uani 1.00 1 d . . . C64 C 1.0523(3) 0.1839(2) 0.3352(2) 0.0227(9) Uani 1.00 1 d . . . C65 C 1.0733(3) 0.1045(2) 0.3212(2) 0.0274(9) Uani 1.00 1 d . . . C66 C 1.1752(3) 0.0664(2) 0.3337(2) 0.0318(10) Uani 1.00 1 d . . . C67 C 1.2555(3) 0.1005(2) 0.3606(2) 0.0324(10) Uani 1.00 1 d . . . C68 C 1.2330(3) 0.1779(2) 0.3738(2) 0.0312(10) Uani 1.00 1 d . . . C69 C 1.1340(3) 0.2215(2) 0.3619(2) 0.0250(9) Uani 1.00 1 d . . . C70 C 0.9943(3) 0.0558(2) 0.2928(2) 0.0328(10) Uani 1.00 1 d . . . C71 C 0.9746(4) -0.0254(2) 0.3376(2) 0.053(1) Uani 1.00 1 d . . . C72 C 1.0347(3) 0.0447(3) 0.2241(2) 0.0497(13) Uani 1.00 1 d . . . C73 C 1.3655(3) 0.0552(2) 0.3730(2) 0.0413(12) Uani 1.00 1 d . . . C74 C 1.4048(3) 0.0604(3) 0.4384(2) 0.0496(13) Uani 1.00 1 d . . . C75 C 1.4482(3) 0.0818(3) 0.3165(2) 0.0486(13) Uani 1.00 1 d . . . C76 C 1.1207(3) 0.3052(2) 0.3809(2) 0.0265(9) Uani 1.00 1 d . . . C77 C 1.2257(3) 0.3517(2) 0.3676(2) 0.0374(11) Uani 1.00 1 d . . . C78 C 1.0831(3) 0.3005(2) 0.4538(2) 0.0360(11) Uani 1.00 1 d . . . C79 C 0.4127(4) 1.0369(3) 0.0721(2) 0.058(2) Uani 1.00 1 d . . . C80 C 0.4314(4) 1.0905(3) 0.1126(2) 0.054(1) Uani 1.00 1 d . . . C81 C 0.3591(4) 1.1553(3) 0.1163(2) 0.060(2) Uani 1.00 1 d . . . C82 C 0.2688(4) 1.1677(3) 0.0804(3) 0.066(2) Uani 1.00 1 d . . . C83 C 0.2502(4) 1.1149(4) 0.0398(3) 0.073(2) Uani 1.00 1 d . . . C84 C 0.3217(5) 1.0487(3) 0.0361(2) 0.066(2) Uani 1.00 1 d . . . C85 C -0.0136(5) 0.9625(4) 0.0643(3) 0.086(2) Uani 1.00 1 d . . . C86 C 0.0516(5) 0.9256(4) 0.0203(3) 0.086(2) Uani 1.00 1 d . . . C87 C 0.0656(5) 0.9631(4) -0.0439(3) 0.081(2) Uani 1.00 1 d . . . H1 H 0.5956(3) 0.8528(2) 0.1231(2) 0.034(1) Uiso 1.00 1 c . . . H2 H 0.6761(3) 0.9766(2) 0.1125(2) 0.044(2) Uiso 1.00 1 c . . . H3 H 0.7245(3) 1.0222(2) 0.2052(2) 0.050(2) Uiso 1.00 1 c . . . H4 H 0.7020(3) 0.9428(2) 0.3087(2) 0.047(2) Uiso 1.00 1 c . . . H5 H 0.3573(3) 0.6297(2) 0.1485(2) 0.037(1) Uiso 1.00 1 c . . . H6 H 0.2233(3) 0.6404(2) 0.0736(2) 0.046(2) Uiso 1.00 1 c . . . H7 H 0.2316(3) 0.7383(2) -0.0218(2) 0.049(2) Uiso 1.00 1 c . . . H8 H 0.3720(3) 0.8267(3) -0.0400(2) 0.049(2) Uiso 1.00 1 c . . . H9 H 0.5066(3) 0.8174(2) 0.0344(2) 0.040(1) Uiso 1.00 1 c . . . H10 H 0.5895(3) 0.4926(2) 0.1502(2) 0.042(2) Uiso 1.00 1 c . . . H11 H 0.6129(4) 0.4215(2) 0.0628(2) 0.058(2) Uiso 1.00 1 c . . . H12 H 0.6695(4) 0.4880(3) -0.0412(2) 0.069(2) Uiso 1.00 1 c . . . H13 H 0.7086(4) 0.6226(3) -0.0583(2) 0.068(2) Uiso 1.00 1 c . . . H14 H 0.6734(3) 0.6966(2) 0.0269(2) 0.051(2) Uiso 1.00 1 c . . . H15 H 0.1668(3) 0.7683(2) 0.2605(2) 0.036(1) Uiso 1.00 1 c . . . H16 H 0.2804(3) 0.5569(2) 0.3608(2) 0.034(1) Uiso 1.00 1 c . . . H17 H 0.4092(3) 0.8334(2) 0.1775(2) 0.034(1) Uiso 1.00 1 c . . . H18 H 0.4009(3) 0.8922(2) 0.2712(2) 0.047(2) Uiso 1.00 1 c . . . H19 H 0.3491(3) 0.9526(2) 0.2147(2) 0.047(2) Uiso 1.00 1 c . . . H20 H 0.2744(3) 0.9040(2) 0.2695(2) 0.047(2) Uiso 1.00 1 c . . . H21 H 0.2583(3) 0.9057(2) 0.1290(2) 0.046(2) Uiso 1.00 1 c . . . H22 H 0.2487(3) 0.8142(2) 0.1292(2) 0.046(2) Uiso 1.00 1 c . . . H23 H 0.1793(3) 0.8561(2) 0.1805(2) 0.046(2) Uiso 1.00 1 c . . . H24 H 0.0422(3) 0.6633(2) 0.3079(2) 0.043(2) Uiso 1.00 1 c . . . H25 H 0.1014(3) 0.6890(3) 0.4288(2) 0.057(2) Uiso 1.00 1 c . . . H26 H 0.0681(3) 0.7577(3) 0.3721(2) 0.057(2) Uiso 1.00 1 c . . . H27 H -0.0180(3) 0.6984(3) 0.4073(2) 0.057(2) Uiso 1.00 1 c . . . H28 H -0.0097(3) 0.5581(3) 0.3882(2) 0.069(2) Uiso 1.00 1 c . . . H29 H 0.0810(3) 0.5273(3) 0.3408(2) 0.069(2) Uiso 1.00 1 c . . . H30 H 0.1101(3) 0.5426(3) 0.4088(2) 0.069(2) Uiso 1.00 1 c . . . H31 H 0.5598(3) 0.5803(2) 0.3207(2) 0.0305(13) Uiso 1.00 1 c . . . H32 H 0.4941(3) 0.5878(3) 0.4273(2) 0.052(2) Uiso 1.00 1 c . . . H33 H 0.4179(3) 0.5181(3) 0.4268(2) 0.052(2) Uiso 1.00 1 c . . . H34 H 0.5442(3) 0.5012(3) 0.4244(2) 0.052(2) Uiso 1.00 1 c . . . H35 H 0.4147(3) 0.4595(2) 0.3214(2) 0.053(2) Uiso 1.00 1 c . . . H36 H 0.4898(3) 0.4950(2) 0.2609(2) 0.053(2) Uiso 1.00 1 c . . . H37 H 0.5410(3) 0.4440(2) 0.3223(2) 0.053(2) Uiso 1.00 1 c . . . H38 H 0.8906(3) 0.4133(2) 0.3209(2) 0.033(1) Uiso 1.00 1 c . . . H39 H 0.7965(3) 0.4862(2) 0.3956(2) 0.038(1) Uiso 1.00 1 c . . . H40 H 0.7087(3) 0.4187(2) 0.4912(2) 0.040(2) Uiso 1.00 1 c . . . H41 H 0.7045(3) 0.2774(2) 0.5114(2) 0.036(1) Uiso 1.00 1 c . . . H42 H 1.0160(3) 0.4757(2) 0.2321(2) 0.037(1) Uiso 1.00 1 c . . . H43 H 1.1763(3) 0.5437(2) 0.1996(2) 0.045(2) Uiso 1.00 1 c . . . H44 H 1.3390(3) 0.4728(2) 0.1736(2) 0.045(2) Uiso 1.00 1 c . . . H45 H 1.3410(3) 0.3324(2) 0.1794(2) 0.041(2) Uiso 1.00 1 c . . . H46 H 1.1813(3) 0.2640(2) 0.2110(2) 0.036(1) Uiso 1.00 1 c . . . H47 H 0.8801(3) 0.4318(2) 0.1341(2) 0.035(1) Uiso 1.00 1 c . . . H48 H 0.9014(3) 0.4757(2) 0.0210(2) 0.040(1) Uiso 1.00 1 c . . . H49 H 0.9818(3) 0.3880(2) -0.0464(2) 0.042(2) Uiso 1.00 1 c . . . H50 H 1.0314(3) 0.2551(2) -0.0019(2) 0.045(2) Uiso 1.00 1 c . . . H51 H 1.0011(3) 0.2082(2) 0.1102(2) 0.035(1) Uiso 1.00 1 c . . . H52 H 1.1905(3) 0.0141(2) 0.3230(2) 0.039(1) Uiso 1.00 1 c . . . H53 H 1.2881(3) 0.2024(2) 0.3920(2) 0.038(1) Uiso 1.00 1 c . . . H54 H 0.9261(3) 0.0862(2) 0.2898(2) 0.040(2) Uiso 1.00 1 c . . . H55 H 0.9463(4) -0.0160(2) 0.3796(2) 0.064(2) Uiso 1.00 1 c . . . H56 H 0.9233(4) -0.0532(2) 0.3192(2) 0.064(2) Uiso 1.00 1 c . . . H57 H 1.0417(4) -0.0572(2) 0.3418(2) 0.064(2) Uiso 1.00 1 c . . . H58 H 1.1028(3) 0.0139(3) 0.2256(2) 0.062(2) Uiso 1.00 1 c . . . H59 H 0.9825(3) 0.0169(3) 0.2063(2) 0.062(2) Uiso 1.00 1 c . . . H60 H 1.0441(3) 0.0961(3) 0.1972(2) 0.062(2) Uiso 1.00 1 c . . . H61 H 1.3550(3) -0.0003(2) 0.3734(2) 0.050(2) Uiso 1.00 1 c . . . H62 H 1.3508(3) 0.0409(3) 0.4718(2) 0.057(2) Uiso 1.00 1 c . . . H63 H 1.4713(3) 0.0284(3) 0.4449(2) 0.056(2) Uiso 1.00 1 c . . . H64 H 1.4169(3) 0.1151(3) 0.4401(2) 0.056(2) Uiso 1.00 1 c . . . H65 H 1.5149(3) 0.0498(3) 0.3228(2) 0.059(2) Uiso 1.00 1 c . . . H66 H 1.4198(3) 0.0748(3) 0.2767(2) 0.059(2) Uiso 1.00 1 c . . . H67 H 1.4615(3) 0.1371(3) 0.3144(2) 0.059(2) Uiso 1.00 1 c . . . H68 H 1.0658(3) 0.3360(2) 0.3557(2) 0.032(1) Uiso 1.00 1 c . . . H69 H 1.2819(3) 0.3220(2) 0.3925(2) 0.045(2) Uiso 1.00 1 c . . . H70 H 1.2479(3) 0.3579(2) 0.3222(2) 0.045(2) Uiso 1.00 1 c . . . H71 H 1.2129(3) 0.4035(2) 0.3797(2) 0.045(2) Uiso 1.00 1 c . . . H72 H 1.0741(3) 0.3536(2) 0.4639(2) 0.044(2) Uiso 1.00 1 c . . . H73 H 1.0152(3) 0.2753(2) 0.4625(2) 0.044(2) Uiso 1.00 1 c . . . H74 H 1.1367(3) 0.2697(2) 0.4800(2) 0.044(2) Uiso 1.00 1 c . . . H75 H 0.4629(4) 0.9919(3) 0.0692(2) 0.067(2) Uiso 1.00 1 c . . . H76 H 0.4941(4) 1.0822(3) 0.1378(2) 0.063(2) Uiso 1.00 1 c . . . H77 H 0.3720(4) 1.1922(3) 0.1441(2) 0.071(2) Uiso 1.00 1 c . . . H78 H 0.2188(4) 1.2128(3) 0.0836(3) 0.077(2) Uiso 1.00 1 c . . . H79 H 0.1878(4) 1.1240(4) 0.0144(3) 0.084(2) Uiso 1.00 1 c . . . H80 H 0.3082(5) 1.0115(3) 0.0086(2) 0.080(2) Uiso 1.00 1 c . . . H81 H -0.0230(5) 0.9364(4) 0.1087(3) 0.106(3) Uiso 1.00 1 c . . . H82 H 0.0879(5) 0.8743(4) 0.0343(3) 0.108(3) Uiso 1.00 1 c . . . H83 H 0.1108(5) 0.9374(4) -0.0743(3) 0.103(3) Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.0271(5) 0.0295(5) 0.0272(5) 0.0074(4) -0.0029(4) -0.0064(4) S2 0.0256(5) 0.0252(5) 0.0285(5) -0.0042(4) -0.0049(4) -0.0045(4) P1 0.0222(5) 0.0224(5) 0.0225(4) 0.0011(4) -0.0022(4) -0.0050(4) P2 0.0202(4) 0.0228(5) 0.0238(4) -0.0014(4) -0.0013(4) -0.0036(4) F1 0.047(1) 0.064(2) 0.052(1) -0.0053(12) -0.0182(11) -0.0299(13) F2 0.0403(13) 0.056(2) 0.0372(12) 0.0034(11) -0.0150(10) -0.0045(11) F3 0.0255(11) 0.058(2) 0.0455(13) -0.0001(10) -0.0030(10) -0.0122(11) F4 0.0319(12) 0.061(2) 0.0448(13) 0.0025(11) 0.0009(10) -0.0245(12) F5 0.055(2) 0.051(2) 0.055(1) -0.0019(12) 0.0054(11) -0.0337(12) F6 0.056(2) 0.066(2) 0.0286(12) 0.0078(12) 0.0034(10) -0.0087(11) F7 0.055(2) 0.046(2) 0.054(1) -0.0127(12) 0.0140(12) -0.0081(12) F8 0.049(2) 0.094(2) 0.0289(12) -0.016(1) 0.0062(10) -0.0064(12) F9 0.0250(12) 0.082(2) 0.069(2) 0.0008(12) 0.0011(11) -0.014(1) F10 0.0270(11) 0.048(1) 0.0472(13) -0.0066(10) -0.0074(10) -0.0040(11) F11 0.0362(12) 0.061(2) 0.0366(12) -0.0174(11) 0.0136(10) -0.0084(11) F12 0.0393(13) 0.0387(13) 0.0432(12) -0.0161(10) 0.0008(10) -0.0044(10) F13 0.058(2) 0.055(2) 0.0250(11) 0.0008(12) -0.0013(10) -0.0004(10) F14 0.057(2) 0.0286(13) 0.050(1) -0.0049(11) -0.0141(11) 0.0069(11) F15 0.0328(12) 0.051(1) 0.0421(12) -0.0042(11) -0.0102(10) 0.0069(11) F16 0.047(2) 0.045(2) 0.078(2) 0.0100(12) 0.0009(13) 0.0249(13) F17 0.031(1) 0.081(2) 0.113(2) -0.0019(13) -0.031(1) -0.000(2) F18 0.061(2) 0.054(2) 0.064(2) 0.0259(13) 0.0061(13) -0.0077(13) O1 0.0276(13) 0.0284(13) 0.0233(12) -0.0007(10) -0.0046(10) -0.0078(10) O2 0.042(2) 0.035(2) 0.046(2) 0.0150(12) -0.0097(12) -0.0156(13) O3 0.032(1) 0.034(2) 0.0274(13) 0.0077(11) -0.0067(10) -0.0035(11) O4 0.0248(12) 0.0246(13) 0.0250(12) -0.0048(10) 0.0017(10) -0.0011(10) O5 0.041(2) 0.041(2) 0.0286(13) -0.0119(12) -0.0063(11) -0.0093(12) O6 0.0307(13) 0.0269(13) 0.0329(13) -0.0071(11) -0.0037(11) -0.0017(11) N1 0.027(2) 0.023(2) 0.022(1) -0.0004(12) -0.0013(12) -0.0038(12) N2 0.021(1) 0.024(2) 0.023(1) -0.0013(12) -0.0015(11) -0.0030(12) C1 0.024(2) 0.021(2) 0.021(2) 0.000(1) -0.001(1) -0.002(1) C2 0.026(2) 0.022(2) 0.023(2) -0.002(2) 0.001(1) -0.001(1) C3 0.021(2) 0.022(2) 0.029(2) 0.001(1) -0.002(1) -0.008(2) C4 0.029(2) 0.024(2) 0.034(2) 0.000(2) -0.004(2) -0.007(2) C5 0.042(2) 0.026(2) 0.042(2) -0.006(2) -0.002(2) -0.003(2) C6 0.044(2) 0.022(2) 0.060(3) -0.007(2) -0.005(2) -0.008(2) C7 0.037(2) 0.035(2) 0.045(2) -0.001(2) -0.006(2) -0.022(2) C8 0.020(2) 0.029(2) 0.033(2) 0.001(2) -0.001(1) -0.012(2) C9 0.027(2) 0.031(2) 0.027(2) -0.000(2) -0.006(1) -0.013(2) C10 0.034(2) 0.044(3) 0.034(2) -0.001(2) -0.005(2) -0.013(2) C11 0.035(2) 0.043(2) 0.034(2) 0.000(2) -0.005(2) -0.014(2) C12 0.028(2) 0.024(2) 0.023(2) 0.001(2) -0.005(1) -0.006(2) C13 0.035(2) 0.026(2) 0.032(2) -0.002(2) -0.008(2) -0.005(2) C14 0.035(2) 0.038(2) 0.042(2) -0.007(2) -0.009(2) -0.011(2) C15 0.042(2) 0.044(3) 0.038(2) 0.001(2) -0.017(2) -0.011(2) C16 0.043(2) 0.045(3) 0.034(2) 0.001(2) -0.012(2) 0.004(2) C17 0.033(2) 0.037(2) 0.032(2) -0.004(2) -0.006(2) 0.000(2) C18 0.032(2) 0.027(2) 0.024(2) 0.008(2) -0.005(2) -0.008(2) C19 0.048(2) 0.029(2) 0.029(2) 0.003(2) -0.010(2) -0.007(2) C20 0.066(3) 0.031(2) 0.048(3) 0.012(2) -0.019(2) -0.017(2) C21 0.082(3) 0.055(3) 0.035(2) 0.026(3) -0.019(2) -0.027(2) C22 0.092(4) 0.052(3) 0.026(2) 0.012(3) 0.001(2) -0.012(2) C23 0.064(3) 0.034(2) 0.029(2) 0.003(2) 0.003(2) -0.005(2) C24 0.029(2) 0.052(3) 0.033(2) 0.002(2) 0.000(2) -0.014(2) C25 0.022(2) 0.024(2) 0.021(2) 0.000(1) -0.0017(13) -0.008(1) C26 0.024(2) 0.027(2) 0.027(2) 0.002(2) -0.005(1) -0.013(2) C27 0.023(2) 0.035(2) 0.031(2) 0.007(2) -0.006(2) -0.010(2) C28 0.027(2) 0.034(2) 0.029(2) -0.003(2) -0.003(2) -0.011(2) C29 0.028(2) 0.029(2) 0.027(2) -0.005(2) -0.001(2) -0.002(2) C30 0.024(2) 0.026(2) 0.022(2) -0.000(1) -0.002(1) -0.006(2) C31 0.028(2) 0.025(2) 0.034(2) 0.005(2) -0.004(2) -0.007(2) C32 0.042(2) 0.029(2) 0.048(2) 0.009(2) -0.005(2) -0.011(2) C33 0.037(2) 0.032(2) 0.045(2) 0.005(2) -0.008(2) -0.003(2) C34 0.024(2) 0.050(3) 0.033(2) -0.005(2) -0.002(2) -0.008(2) C35 0.029(2) 0.073(3) 0.041(2) 0.001(2) 0.002(2) -0.016(2) C36 0.034(2) 0.062(3) 0.076(3) -0.011(2) 0.013(2) -0.012(3) C37 0.022(2) 0.028(2) 0.027(2) -0.001(2) 0.002(1) 0.000(2) C38 0.040(2) 0.055(3) 0.035(2) 0.014(2) -0.002(2) 0.005(2) C39 0.039(2) 0.033(2) 0.061(3) 0.000(2) 0.002(2) -0.009(2) C40 0.023(2) 0.022(2) 0.024(2) -0.001(1) -0.002(1) -0.003(1) C41 0.021(2) 0.020(2) 0.025(2) 0.002(1) 0.001(1) -0.003(1) C42 0.018(2) 0.028(2) 0.023(2) 0.000(1) -0.0029(13) -0.004(2) C43 0.023(2) 0.030(2) 0.029(2) -0.001(2) -0.001(1) -0.004(2) C44 0.032(2) 0.028(2) 0.035(2) 0.004(2) -0.004(2) -0.007(2) C45 0.029(2) 0.041(2) 0.031(2) 0.004(2) 0.001(2) -0.011(2) C46 0.026(2) 0.038(2) 0.026(2) 0.000(2) 0.001(2) -0.002(2) C47 0.020(2) 0.032(2) 0.024(2) -0.002(2) -0.005(1) -0.002(2) C48 0.026(2) 0.028(2) 0.024(2) -0.003(2) 0.000(1) -0.005(2) C49 0.030(2) 0.033(2) 0.031(2) -0.004(2) -0.002(2) -0.001(2) C50 0.035(2) 0.038(2) 0.030(2) -0.007(2) -0.004(2) 0.001(2) C51 0.025(2) 0.029(2) 0.021(2) -0.005(2) -0.001(1) -0.004(2) C52 0.030(2) 0.032(2) 0.031(2) -0.002(2) 0.000(2) -0.002(2) C53 0.044(2) 0.033(2) 0.035(2) -0.014(2) 0.003(2) -0.006(2) C54 0.030(2) 0.050(3) 0.032(2) -0.016(2) 0.003(2) -0.006(2) C55 0.024(2) 0.049(3) 0.029(2) -0.003(2) 0.001(2) -0.007(2) C56 0.031(2) 0.033(2) 0.027(2) -0.004(2) 0.001(2) -0.004(2) C57 0.021(2) 0.026(2) 0.024(2) -0.004(1) -0.0012(13) -0.005(2) C58 0.032(2) 0.028(2) 0.028(2) -0.002(2) -0.001(2) -0.004(2) C59 0.031(2) 0.035(2) 0.035(2) -0.005(2) -0.004(2) 0.004(2) C60 0.036(2) 0.049(3) 0.021(2) -0.011(2) -0.001(2) -0.000(2) C61 0.036(2) 0.048(3) 0.030(2) -0.004(2) 0.005(2) -0.014(2) C62 0.029(2) 0.031(2) 0.028(2) -0.000(2) -0.002(2) -0.003(2) C63 0.026(2) 0.038(2) 0.050(3) 0.001(2) -0.005(2) 0.010(2) C64 0.020(2) 0.025(2) 0.021(2) -0.001(1) 0.0003(13) -0.001(1) C65 0.027(2) 0.029(2) 0.026(2) 0.002(2) -0.002(1) -0.004(2) C66 0.031(2) 0.030(2) 0.035(2) 0.004(2) -0.003(2) -0.009(2) C67 0.026(2) 0.036(2) 0.034(2) 0.003(2) -0.002(2) -0.004(2) C68 0.027(2) 0.035(2) 0.032(2) -0.005(2) -0.008(2) -0.004(2) C69 0.022(2) 0.032(2) 0.019(2) -0.002(2) -0.0023(13) 0.001(2) C70 0.031(2) 0.025(2) 0.044(2) 0.004(2) -0.012(2) -0.010(2) C71 0.048(3) 0.030(2) 0.082(3) -0.006(2) -0.018(2) -0.004(2) C72 0.050(3) 0.052(3) 0.052(3) 0.014(2) -0.018(2) -0.024(2) C73 0.028(2) 0.039(2) 0.056(3) 0.005(2) -0.009(2) -0.008(2) C74 0.028(2) 0.057(3) 0.056(3) -0.001(2) -0.007(2) 0.012(2) C75 0.027(2) 0.062(3) 0.059(3) 0.005(2) -0.004(2) -0.019(2) C76 0.023(2) 0.029(2) 0.028(2) -0.005(2) -0.004(1) -0.005(2) C77 0.036(2) 0.039(2) 0.039(2) -0.007(2) -0.002(2) -0.009(2) C78 0.037(2) 0.047(2) 0.027(2) -0.009(2) -0.002(2) -0.011(2) C79 0.072(3) 0.045(3) 0.051(3) 0.007(2) -0.001(3) 0.002(2) C80 0.053(3) 0.050(3) 0.056(3) -0.002(2) -0.009(2) 0.004(2) C81 0.054(3) 0.053(3) 0.071(3) 0.002(3) -0.001(3) -0.014(3) C82 0.043(3) 0.067(4) 0.082(4) 0.002(3) 0.001(3) 0.000(3) C83 0.052(3) 0.093(4) 0.066(3) -0.019(3) -0.012(3) 0.013(3) C84 0.093(4) 0.058(3) 0.050(3) -0.020(3) -0.007(3) -0.006(3) C85 0.109(5) 0.089(5) 0.066(4) -0.008(4) -0.021(4) -0.026(4) C86 0.085(4) 0.083(4) 0.103(5) 0.016(3) -0.052(4) -0.041(4) C87 0.066(4) 0.108(5) 0.082(4) 0.000(4) -0.013(3) -0.052(4) #=========================================================================== _computing_data_collection 'CrystalClear' _computing_cell_refinement 'CrystalClear' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SIR92' _computing_structure_refinement 'CRYSTALS' _computing_publication_material 'CrystalStructure Ver. 2.00' _computing_molecular_graphics ORTEP3 #========================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ; loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 . O2 . 1.429(2) yes S1 . O3 . 1.426(2) yes S1 . C1 . 1.680(3) yes S1 . C24 . 1.836(4) yes S2 . O5 . 1.432(2) yes S2 . O6 . 1.428(2) yes S2 . C40 . 1.679(3) yes S2 . C63 . 1.834(4) yes P1 . O1 . 1.680(2) yes P1 . C1 . 1.779(3) yes P1 . C3 . 1.799(3) yes P1 . C25 . 1.825(3) yes P2 . O4 . 1.676(2) yes P2 . C40 . 1.773(3) yes P2 . C42 . 1.806(3) yes P2 . C64 . 1.819(3) yes F1 . C10 . 1.343(4) yes F2 . C10 . 1.332(4) yes F3 . C10 . 1.324(4) yes F4 . C11 . 1.330(4) yes F5 . C11 . 1.343(4) yes F6 . C11 . 1.322(4) yes F7 . C24 . 1.324(4) yes F8 . C24 . 1.334(4) yes F9 . C24 . 1.333(4) yes F10 . C49 . 1.324(4) yes F11 . C49 . 1.340(4) yes F12 . C49 . 1.321(4) yes F13 . C50 . 1.334(4) yes F14 . C50 . 1.335(4) yes F15 . C50 . 1.327(4) yes F16 . C63 . 1.322(4) yes F17 . C63 . 1.327(4) yes F18 . C63 . 1.317(4) yes O1 . C9 . 1.406(4) yes O4 . C48 . 1.411(3) yes N1 . C2 . 1.313(4) yes N1 . C12 . 1.435(4) yes N2 . C41 . 1.314(4) yes N2 . C51 . 1.434(4) yes C1 . C2 . 1.418(4) yes C2 . C18 . 1.487(4) yes C3 . C4 . 1.391(5) yes C3 . C8 . 1.397(4) yes C4 . C5 . 1.382(5) yes C4 . H1 . 0.950 no C5 . C6 . 1.387(5) yes C5 . H2 . 0.950 no C6 . C7 . 1.375(5) yes C6 . H3 . 0.950 no C7 . C8 . 1.392(5) yes C7 . H4 . 0.950 no C8 . C9 . 1.503(5) yes C9 . C10 . 1.555(5) yes C9 . C11 . 1.549(5) yes C12 . C13 . 1.389(5) yes C12 . C17 . 1.387(5) yes C13 . C14 . 1.377(5) yes C13 . H5 . 0.950 no C14 . C15 . 1.385(5) yes C14 . H6 . 0.950 no C15 . C16 . 1.367(5) yes C15 . H7 . 0.950 no C16 . C17 . 1.378(5) yes C16 . H8 . 0.950 no C17 . H9 . 0.950 no C18 . C19 . 1.388(5) yes C18 . C23 . 1.376(5) yes C19 . C20 . 1.385(5) yes C19 . H10 . 0.950 no C20 . C21 . 1.377(6) yes C20 . H11 . 0.950 no C21 . C22 . 1.361(6) yes C21 . H12 . 0.950 no C22 . C23 . 1.389(5) yes C22 . H13 . 0.950 no C23 . H14 . 0.950 no C25 . C26 . 1.427(4) yes C25 . C30 . 1.413(4) yes C26 . C27 . 1.396(4) yes C26 . C31 . 1.519(5) yes C27 . C28 . 1.379(5) yes C27 . H15 . 0.950 no C28 . C29 . 1.385(5) yes C28 . C34 . 1.520(5) yes C29 . C30 . 1.398(4) yes C29 . H16 . 0.950 no C30 . C37 . 1.528(4) yes C31 . C32 . 1.538(5) yes C31 . C33 . 1.543(5) yes C31 . H17 . 0.950 no C32 . H18 . 0.950 no C32 . H19 . 0.950 no C32 . H20 . 0.950 no C33 . H21 . 0.950 no C33 . H22 . 0.950 no C33 . H23 . 0.950 no C34 . C35 . 1.524(5) yes C34 . C36 . 1.512(5) yes C34 . H24 . 0.950 no C35 . H25 . 0.950 no C35 . H26 . 0.950 no C35 . H27 . 0.950 no C36 . H28 . 0.950 no C36 . H29 . 0.950 no C36 . H30 . 0.950 no C37 . C38 . 1.534(5) yes C37 . C39 . 1.523(5) yes C37 . H31 . 0.950 no C38 . H32 . 0.950 no C38 . H33 . 0.950 no C38 . H34 . 0.950 no C39 . H35 . 0.950 no C39 . H36 . 0.950 no C39 . H37 . 0.950 no C40 . C41 . 1.415(4) yes C41 . C57 . 1.483(4) yes C42 . C43 . 1.392(4) yes C42 . C47 . 1.399(4) yes C43 . C44 . 1.385(4) yes C43 . H38 . 0.950 no C44 . C45 . 1.386(5) yes C44 . H39 . 0.950 no C45 . C46 . 1.390(5) yes C45 . H40 . 0.950 no C46 . C47 . 1.387(4) yes C46 . H41 . 0.950 no C47 . C48 . 1.516(5) yes C48 . C49 . 1.537(5) yes C48 . C50 . 1.547(5) yes C51 . C52 . 1.386(5) yes C51 . C56 . 1.391(4) yes C52 . C53 . 1.386(5) yes C52 . H42 . 0.950 no C53 . C54 . 1.379(5) yes C53 . H43 . 0.950 no C54 . C55 . 1.392(5) yes C54 . H44 . 0.950 no C55 . C56 . 1.380(5) yes C55 . H45 . 0.950 no C56 . H46 . 0.950 no C57 . C58 . 1.389(5) yes C57 . C62 . 1.391(4) yes C58 . C59 . 1.382(5) yes C58 . H47 . 0.950 no C59 . C60 . 1.383(5) yes C59 . H48 . 0.950 no C60 . C61 . 1.372(5) yes C60 . H49 . 0.950 no C61 . C62 . 1.384(5) yes C61 . H50 . 0.950 no C62 . H51 . 0.950 no C64 . C65 . 1.421(4) yes C64 . C69 . 1.417(4) yes C65 . C66 . 1.383(5) yes C65 . C70 . 1.525(5) yes C66 . C67 . 1.373(5) yes C66 . H52 . 0.950 no C67 . C68 . 1.385(5) yes C67 . C73 . 1.517(5) yes C68 . C69 . 1.387(4) yes C68 . H53 . 0.950 no C69 . C76 . 1.527(4) yes C70 . C71 . 1.530(5) yes C70 . C72 . 1.515(5) yes C70 . H54 . 0.950 no C71 . H55 . 0.950 no C71 . H56 . 0.950 no C71 . H57 . 0.950 no C72 . H58 . 0.950 no C72 . H59 . 0.950 no C72 . H60 . 0.950 no C73 . C74 . 1.494(5) yes C73 . C75 . 1.515(5) yes C73 . H61 . 0.950 no C74 . H62 . 0.950 no C74 . H63 . 0.950 no C74 . H64 . 0.950 no C75 . H65 . 0.950 no C75 . H66 . 0.950 no C75 . H67 . 0.950 no C76 . C77 . 1.533(5) yes C76 . C78 . 1.538(4) yes C76 . H68 . 0.950 no C77 . H69 . 0.950 no C77 . H70 . 0.950 no C77 . H71 . 0.950 no C78 . H72 . 0.950 no C78 . H73 . 0.950 no C78 . H74 . 0.950 no C79 . C80 . 1.381(6) yes C79 . C84 . 1.373(7) yes C79 . H75 . 0.950 no C80 . C81 . 1.366(6) yes C80 . H76 . 0.950 no C81 . C82 . 1.364(6) yes C81 . H77 . 0.950 no C82 . C83 . 1.371(7) yes C82 . H78 . 0.950 no C83 . C84 . 1.378(7) yes C83 . H79 . 0.950 no C84 . H80 . 0.950 no C85 . C86 . 1.372(7) yes C85 . H81 . 0.950 no C86 . C87 . 1.373(8) yes C86 . H82 . 0.950 no C87 . H83 . 0.950 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O2 . S1 . O3 . 119.97(15) yes O2 . S1 . C1 . 110.92(15) yes O3 . S1 . C1 . 112.36(14) yes O2 . S1 . C24 . 102.15(16) yes O3 . S1 . C24 . 104.32(16) yes C1 . S1 . C24 . 105.26(17) yes O5 . S2 . O6 . 120.16(14) yes O5 . S2 . C40 . 111.09(15) yes O6 . S2 . C40 . 111.57(15) yes O5 . S2 . C63 . 102.34(17) yes O6 . S2 . C63 . 104.30(16) yes C40 . S2 . C63 . 105.67(17) yes O1 . P1 . C1 . 101.93(13) yes O1 . P1 . C3 . 90.35(13) yes C1 . P1 . C3 . 116.84(15) yes O1 . P1 . C25 . 97.40(12) yes C1 . P1 . C25 . 117.40(15) yes C3 . P1 . C25 . 121.96(14) yes O4 . P2 . C40 . 102.16(13) yes O4 . P2 . C42 . 90.58(13) yes C40 . P2 . C42 . 118.53(15) yes O4 . P2 . C64 . 96.94(13) yes C40 . P2 . C64 . 116.70(14) yes C42 . P2 . C64 . 120.97(15) yes P1 . O1 . C9 . 116.7(2) yes P2 . O4 . C48 . 117.46(19) yes C2 . N1 . C12 . 121.4(3) yes C41 . N2 . C51 . 122.1(3) yes S1 . C1 . P1 . 131.92(19) yes S1 . C1 . C2 . 125.3(2) yes P1 . C1 . C2 . 98.8(2) yes N1 . C2 . C1 . 107.3(3) yes N1 . C2 . C18 . 123.1(3) yes C1 . C2 . C18 . 129.6(3) yes P1 . C3 . C4 . 128.5(2) yes P1 . C3 . C8 . 111.2(2) yes C4 . C3 . C8 . 119.9(3) yes C3 . C4 . C5 . 119.4(3) yes C3 . C4 . H1 . 120.37(19) no C5 . C4 . H1 . 120.2(2) no C4 . C5 . C6 . 120.2(4) yes C4 . C5 . H2 . 119.8(2) no C6 . C5 . H2 . 120.0(2) no C5 . C6 . C7 . 121.2(4) yes C5 . C6 . H3 . 119.4(2) no C7 . C6 . H3 . 119.4(2) no C6 . C7 . C8 . 118.9(3) yes C6 . C7 . H4 . 120.6(2) no C8 . C7 . H4 . 120.5(2) no C3 . C8 . C7 . 120.4(3) yes C3 . C8 . C9 . 112.2(3) yes C7 . C8 . C9 . 127.2(3) yes O1 . C9 . C8 . 108.0(2) yes O1 . C9 . C10 . 106.9(3) yes C8 . C9 . C10 . 111.4(3) yes O1 . C9 . C11 . 108.0(3) yes C8 . C9 . C11 . 113.4(3) yes C10 . C9 . C11 . 108.9(3) yes F1 . C10 . F2 . 107.5(3) yes F1 . C10 . F3 . 107.4(3) yes F2 . C10 . F3 . 107.9(3) yes F1 . C10 . C9 . 110.9(3) yes F2 . C10 . C9 . 112.0(3) yes F3 . C10 . C9 . 110.9(3) yes F4 . C11 . F5 . 107.1(3) yes F4 . C11 . F6 . 107.7(3) yes F5 . C11 . F6 . 107.4(3) yes F4 . C11 . C9 . 110.3(3) yes F5 . C11 . C9 . 111.2(3) yes F6 . C11 . C9 . 112.9(3) yes N1 . C12 . C13 . 119.7(3) yes N1 . C12 . C17 . 121.1(3) yes C13 . C12 . C17 . 119.2(3) yes C12 . C13 . C14 . 120.1(3) yes C12 . C13 . H5 . 119.9(2) no C14 . C13 . H5 . 119.9(2) no C13 . C14 . C15 . 120.4(4) yes C13 . C14 . H6 . 119.8(2) no C15 . C14 . H6 . 119.8(2) no C14 . C15 . C16 . 119.3(4) yes C14 . C15 . H7 . 120.3(2) no C16 . C15 . H7 . 120.4(2) no C15 . C16 . C17 . 121.1(4) yes C15 . C16 . H8 . 119.4(2) no C17 . C16 . H8 . 119.5(2) no C12 . C17 . C16 . 119.9(4) yes C12 . C17 . H9 . 120.0(2) no C16 . C17 . H9 . 120.2(2) no C2 . C18 . C19 . 122.0(3) yes C2 . C18 . C23 . 118.3(3) yes C19 . C18 . C23 . 119.6(3) yes C18 . C19 . C20 . 119.8(3) yes C18 . C19 . H10 . 120.08(19) no C20 . C19 . H10 . 120.1(2) no C19 . C20 . C21 . 119.7(4) yes C19 . C20 . H11 . 120.1(2) no C21 . C20 . H11 . 120.2(2) no C20 . C21 . C22 . 120.8(4) yes C20 . C21 . H12 . 119.6(2) no C22 . C21 . H12 . 119.6(2) no C21 . C22 . C23 . 119.7(4) yes C21 . C22 . H13 . 120.1(2) no C23 . C22 . H13 . 120.2(3) no C18 . C23 . C22 . 120.2(4) yes C18 . C23 . H14 . 119.9(2) no C22 . C23 . H14 . 119.8(3) no S1 . C24 . F7 . 112.8(2) yes S1 . C24 . F8 . 111.2(3) yes F7 . C24 . F8 . 106.7(3) yes S1 . C24 . F9 . 111.0(3) yes F7 . C24 . F9 . 107.6(3) yes F8 . C24 . F9 . 107.2(3) yes P1 . C25 . C26 . 122.1(2) yes P1 . C25 . C30 . 117.6(2) yes C26 . C25 . C30 . 120.3(3) yes C25 . C26 . C27 . 117.2(3) yes C25 . C26 . C31 . 125.6(3) yes C27 . C26 . C31 . 117.2(3) yes C26 . C27 . C28 . 123.9(3) yes C26 . C27 . H15 . 118.0(2) no C28 . C27 . H15 . 118.03(19) no C27 . C28 . C29 . 117.4(3) yes C27 . C28 . C34 . 118.7(3) yes C29 . C28 . C34 . 123.9(3) yes C28 . C29 . C30 . 122.9(3) yes C28 . C29 . H16 . 118.6(2) no C30 . C29 . H16 . 118.6(2) no C25 . C30 . C29 . 118.3(3) yes C25 . C30 . C37 . 125.2(3) yes C29 . C30 . C37 . 116.5(3) yes C26 . C31 . C32 . 110.9(3) yes C26 . C31 . C33 . 112.5(3) yes C32 . C31 . C33 . 108.5(3) yes C26 . C31 . H17 . 108.27(17) no C32 . C31 . H17 . 108.14(19) no C33 . C31 . H17 . 108.44(19) no C31 . C32 . H18 . 109.60(19) no C31 . C32 . H19 . 109.36(19) no H18 . C32 . H19 . 109.476 no C31 . C32 . H20 . 109.46(19) no H18 . C32 . H20 . 109.463 no H19 . C32 . H20 . 109.470 no C31 . C33 . H21 . 109.14(19) no C31 . C33 . H22 . 109.52(18) no H21 . C33 . H22 . 109.471 no C31 . C33 . H23 . 109.76(19) no H21 . C33 . H23 . 109.473 no H22 . C33 . H23 . 109.469 no C28 . C34 . C35 . 109.2(3) yes C28 . C34 . C36 . 115.2(3) yes C35 . C34 . C36 . 110.8(3) yes C28 . C34 . H24 . 107.13(19) no C35 . C34 . H24 . 107.1(2) no C36 . C34 . H24 . 107.1(2) no C34 . C35 . H25 . 109.5(2) no C34 . C35 . H26 . 109.4(2) no H25 . C35 . H26 . 109.467 no C34 . C35 . H27 . 109.6(2) no H25 . C35 . H27 . 109.477 no H26 . C35 . H27 . 109.469 no C34 . C36 . H28 . 109.4(2) no C34 . C36 . H29 . 109.6(2) no H28 . C36 . H29 . 109.473 no C34 . C36 . H30 . 109.5(2) no H28 . C36 . H30 . 109.472 no H29 . C36 . H30 . 109.468 no C30 . C37 . C38 . 112.0(3) yes C30 . C37 . C39 . 111.4(3) yes C38 . C37 . C39 . 110.4(3) yes C30 . C37 . H31 . 107.58(17) no C38 . C37 . H31 . 107.5(2) no C39 . C37 . H31 . 107.75(19) no C37 . C38 . H32 . 109.5(2) no C37 . C38 . H33 . 109.3(2) no H32 . C38 . H33 . 109.473 no C37 . C38 . H34 . 109.64(18) no H32 . C38 . H34 . 109.476 no H33 . C38 . H34 . 109.470 no C37 . C39 . H35 . 109.56(19) no C37 . C39 . H36 . 109.1(2) no H35 . C39 . H36 . 109.467 no C37 . C39 . H37 . 109.8(2) no H35 . C39 . H37 . 109.476 no H36 . C39 . H37 . 109.475 no S2 . C40 . P2 . 132.42(19) yes S2 . C40 . C41 . 126.5(2) yes P2 . C40 . C41 . 99.9(2) yes N2 . C41 . C40 . 107.1(3) yes N2 . C41 . C57 . 123.6(3) yes C40 . C41 . C57 . 129.4(3) yes P2 . C42 . C43 . 129.5(2) yes P2 . C42 . C47 . 110.6(2) yes C43 . C42 . C47 . 119.7(3) yes C42 . C43 . C44 . 119.3(3) yes C42 . C43 . H38 . 120.25(18) no C44 . C43 . H38 . 120.4(2) no C43 . C44 . C45 . 120.4(3) yes C43 . C44 . H39 . 119.8(2) no C45 . C44 . H39 . 119.9(2) no C44 . C45 . C46 . 121.2(3) yes C44 . C45 . H40 . 119.5(2) no C46 . C45 . H40 . 119.33(19) no C45 . C46 . C47 . 118.2(3) yes C45 . C46 . H41 . 120.83(19) no C47 . C46 . H41 . 120.9(2) no C42 . C47 . C46 . 121.1(3) yes C42 . C47 . C48 . 112.9(3) yes C46 . C47 . C48 . 125.9(3) yes O4 . C48 . C47 . 107.0(3) yes O4 . C48 . C49 . 106.4(3) yes C47 . C48 . C49 . 111.8(3) yes O4 . C48 . C50 . 108.0(3) yes C47 . C48 . C50 . 113.0(3) yes C49 . C48 . C50 . 110.3(3) yes F10 . C49 . F11 . 107.7(3) yes F10 . C49 . F12 . 107.6(3) yes F11 . C49 . F12 . 108.0(3) yes F10 . C49 . C48 . 110.5(3) yes F11 . C49 . C48 . 110.6(3) yes F12 . C49 . C48 . 112.2(3) yes F13 . C50 . F14 . 107.1(3) yes F13 . C50 . F15 . 107.6(3) yes F14 . C50 . F15 . 107.3(3) yes F13 . C50 . C48 . 111.5(3) yes F14 . C50 . C48 . 112.1(3) yes F15 . C50 . C48 . 111.1(3) yes N2 . C51 . C52 . 120.2(3) yes N2 . C51 . C56 . 119.8(3) yes C52 . C51 . C56 . 119.9(3) yes C51 . C52 . C53 . 119.7(3) yes C51 . C52 . H42 . 120.1(2) no C53 . C52 . H42 . 120.2(2) no C52 . C53 . C54 . 120.7(4) yes C52 . C53 . H43 . 119.7(2) no C54 . C53 . H43 . 119.7(2) no C53 . C54 . C55 . 119.4(3) yes C53 . C54 . H44 . 120.3(2) no C55 . C54 . H44 . 120.2(2) no C54 . C55 . C56 . 120.3(3) yes C54 . C55 . H45 . 119.8(2) no C56 . C55 . H45 . 119.9(2) no C51 . C56 . C55 . 119.9(3) yes C51 . C56 . H46 . 120.1(2) no C55 . C56 . H46 . 120.0(2) no C41 . C57 . C58 . 119.1(3) yes C41 . C57 . C62 . 121.6(3) yes C58 . C57 . C62 . 119.2(3) yes C57 . C58 . C59 . 120.3(3) yes C57 . C58 . H47 . 119.86(18) no C59 . C58 . H47 . 119.9(2) no C58 . C59 . C60 . 119.9(3) yes C58 . C59 . H48 . 120.0(2) no C60 . C59 . H48 . 120.0(2) no C59 . C60 . C61 . 120.1(3) yes C59 . C60 . H49 . 120.0(2) no C61 . C60 . H49 . 119.9(2) no C60 . C61 . C62 . 120.4(3) yes C60 . C61 . H50 . 119.9(2) no C62 . C61 . H50 . 119.7(2) no C57 . C62 . C61 . 120.0(3) yes C57 . C62 . H51 . 120.1(2) no C61 . C62 . H51 . 119.9(2) no S2 . C63 . F16 . 111.1(3) yes S2 . C63 . F17 . 110.3(3) yes F16 . C63 . F17 . 107.5(3) yes S2 . C63 . F18 . 112.3(3) yes F16 . C63 . F18 . 107.5(3) yes F17 . C63 . F18 . 108.0(3) yes P2 . C64 . C65 . 116.8(2) yes P2 . C64 . C69 . 123.0(2) yes C65 . C64 . C69 . 120.1(3) yes C64 . C65 . C66 . 117.9(3) yes C64 . C65 . C70 . 126.5(3) yes C66 . C65 . C70 . 115.6(3) yes C65 . C66 . C67 . 123.5(3) yes C65 . C66 . H52 . 118.2(2) no C67 . C66 . H52 . 118.3(2) no C66 . C67 . C68 . 117.4(3) yes C66 . C67 . C73 . 120.6(3) yes C68 . C67 . C73 . 121.9(3) yes C67 . C68 . C69 . 123.3(3) yes C67 . C68 . H53 . 118.4(2) no C69 . C68 . H53 . 118.3(2) no C64 . C69 . C68 . 117.7(3) yes C64 . C69 . C76 . 125.3(3) yes C68 . C69 . C76 . 117.0(3) yes C65 . C70 . C71 . 111.6(3) yes C65 . C70 . C72 . 110.7(3) yes C71 . C70 . C72 . 111.6(3) yes C65 . C70 . H54 . 107.54(18) no C71 . C70 . H54 . 107.8(2) no C72 . C70 . H54 . 107.4(2) no C70 . C71 . H55 . 109.3(2) no C70 . C71 . H56 . 109.3(2) no H55 . C71 . H56 . 109.472 no C70 . C71 . H57 . 109.7(2) no H55 . C71 . H57 . 109.474 no H56 . C71 . H57 . 109.470 no C70 . C72 . H58 . 109.4(2) no C70 . C72 . H59 . 109.5(2) no H58 . C72 . H59 . 109.472 no C70 . C72 . H60 . 109.5(2) no H58 . C72 . H60 . 109.471 no H59 . C72 . H60 . 109.467 no C67 . C73 . C74 . 112.9(3) yes C67 . C73 . C75 . 110.1(3) yes C74 . C73 . C75 . 113.3(3) yes C67 . C73 . H61 . 106.7(2) no C74 . C73 . H61 . 106.7(2) no C75 . C73 . H61 . 106.8(2) no C73 . C74 . H62 . 109.2(2) no C73 . C74 . H63 . 109.6(2) no H62 . C74 . H63 . 109.475 no C73 . C74 . H64 . 109.6(2) no H62 . C74 . H64 . 109.476 no H63 . C74 . H64 . 109.472 no C73 . C75 . H65 . 109.5(2) no C73 . C75 . H66 . 109.2(2) no H65 . C75 . H66 . 109.471 no C73 . C75 . H67 . 109.7(2) no H65 . C75 . H67 . 109.473 no H66 . C75 . H67 . 109.474 no C69 . C76 . C77 . 113.4(3) yes C69 . C76 . C78 . 111.7(3) yes C77 . C76 . C78 . 108.0(3) yes C69 . C76 . H68 . 108.00(18) no C77 . C76 . H68 . 107.8(2) no C78 . C76 . H68 . 107.87(19) no C76 . C77 . H69 . 109.2(2) no C76 . C77 . H70 . 109.19(18) no H69 . C77 . H70 . 109.480 no C76 . C77 . H71 . 110.03(18) no H69 . C77 . H71 . 109.463 no H70 . C77 . H71 . 109.473 no C76 . C78 . H72 . 109.64(19) no C76 . C78 . H73 . 109.46(18) no H72 . C78 . H73 . 109.470 no C76 . C78 . H74 . 109.31(19) no H72 . C78 . H74 . 109.471 no H73 . C78 . H74 . 109.479 no C80 . C79 . C84 . 120.1(4) yes C80 . C79 . H75 . 119.9(3) no C84 . C79 . H75 . 119.9(3) no C79 . C80 . C81 . 119.6(5) yes C79 . C80 . H76 . 120.2(3) no C81 . C80 . H76 . 120.2(3) no C80 . C81 . C82 . 120.7(5) yes C80 . C81 . H77 . 119.6(3) no C82 . C81 . H77 . 119.7(3) no C81 . C82 . C83 . 120.0(5) yes C81 . C82 . H78 . 119.9(3) no C83 . C82 . H78 . 120.1(3) no C82 . C83 . C84 . 120.1(5) yes C82 . C83 . H79 . 119.9(3) no C84 . C83 . H79 . 120.0(3) no C79 . C84 . C83 . 119.6(5) yes C79 . C84 . H80 . 120.2(3) no C83 . C84 . H80 . 120.2(3) no C86 . C85 . H81 . 119.9(4) no C85 . C86 . C87 . 120.0(5) yes C85 . C86 . H82 . 120.2(4) no C87 . C86 . H82 . 119.8(4) no C86 . C87 . H83 . 119.8(4) no loop_ _geom_contact_atom_site_label_1 _geom_contact_site_symmetry_1 _geom_contact_atom_site_label_2 _geom_contact_site_symmetry_2 _geom_contact_distance _geom_contact_publ_flag S1 . O2 . 1.429(2) yes S1 . O3 . 1.426(2) yes S1 . C1 . 1.680(3) yes S1 . C24 . 1.836(4) yes S2 . O5 . 1.432(2) yes S2 . O6 . 1.428(2) yes S2 . C40 . 1.679(3) yes S2 . C63 . 1.834(4) yes P1 . O1 . 1.680(2) yes P1 . C1 . 1.779(3) yes P1 . C3 . 1.799(3) yes P1 . C25 . 1.825(3) yes P2 . O4 . 1.676(2) yes P2 . C40 . 1.773(3) yes P2 . C42 . 1.806(3) yes P2 . C64 . 1.819(3) yes F1 . C10 . 1.343(4) yes F2 . C10 . 1.332(4) yes F3 . C10 . 1.324(4) yes F4 . C11 . 1.330(4) yes F5 . C11 . 1.343(4) yes F6 . C11 . 1.322(4) yes F7 . C24 . 1.324(4) yes F8 . C24 . 1.334(4) yes F9 . C24 . 1.333(4) yes F10 . C49 . 1.324(4) yes F11 . C49 . 1.340(4) yes F12 . C49 . 1.321(4) yes F13 . C50 . 1.334(4) yes F14 . C50 . 1.335(4) yes F15 . C50 . 1.327(4) yes F16 . C63 . 1.322(4) yes F17 . C63 . 1.327(4) yes F18 . C63 . 1.317(4) yes O1 . C9 . 1.406(4) yes O4 . C48 . 1.411(3) yes N1 . C2 . 1.313(4) yes N1 . C12 . 1.435(4) yes N2 . C41 . 1.314(4) yes N2 . C51 . 1.434(4) yes C1 . C2 . 1.418(4) yes C2 . C18 . 1.487(4) yes C3 . C4 . 1.391(5) yes C3 . C8 . 1.397(4) yes C4 . C5 . 1.382(5) yes C4 . H1 . 0.950 no C5 . C6 . 1.387(5) yes C5 . H2 . 0.950 no C6 . C7 . 1.375(5) yes C6 . H3 . 0.950 no C7 . C8 . 1.392(5) yes C7 . H4 . 0.950 no C8 . C9 . 1.503(5) yes C9 . C10 . 1.555(5) yes C9 . C11 . 1.549(5) yes C12 . C13 . 1.389(5) yes C12 . C17 . 1.387(5) yes C13 . C14 . 1.377(5) yes C13 . H5 . 0.950 no C14 . C15 . 1.385(5) yes C14 . H6 . 0.950 no C15 . C16 . 1.367(5) yes C15 . H7 . 0.950 no C16 . C17 . 1.378(5) yes C16 . H8 . 0.950 no C17 . H9 . 0.950 no C18 . C19 . 1.388(5) yes C18 . C23 . 1.376(5) yes C19 . C20 . 1.385(5) yes C19 . H10 . 0.950 no C20 . C21 . 1.377(6) yes C20 . H11 . 0.950 no C21 . C22 . 1.361(6) yes C21 . H12 . 0.950 no C22 . C23 . 1.389(5) yes C22 . H13 . 0.950 no C23 . H14 . 0.950 no C25 . C26 . 1.427(4) yes C25 . C30 . 1.413(4) yes C26 . C27 . 1.396(4) yes C26 . C31 . 1.519(5) yes C27 . C28 . 1.379(5) yes C27 . H15 . 0.950 no C28 . C29 . 1.385(5) yes C28 . C34 . 1.520(5) yes C29 . C30 . 1.398(4) yes C29 . H16 . 0.950 no C30 . C37 . 1.528(4) yes C31 . C32 . 1.538(5) yes C31 . C33 . 1.543(5) yes C31 . H17 . 0.950 no C32 . H18 . 0.950 no C32 . H19 . 0.950 no C32 . H20 . 0.950 no C33 . H21 . 0.950 no C33 . H22 . 0.950 no C33 . H23 . 0.950 no C34 . C35 . 1.524(5) yes C34 . C36 . 1.512(5) yes C34 . H24 . 0.950 no C35 . H25 . 0.950 no C35 . H26 . 0.950 no C35 . H27 . 0.950 no C36 . H28 . 0.950 no C36 . H29 . 0.950 no C36 . H30 . 0.950 no C37 . C38 . 1.534(5) yes C37 . C39 . 1.523(5) yes C37 . H31 . 0.950 no C38 . H32 . 0.950 no C38 . H33 . 0.950 no C38 . H34 . 0.950 no C39 . H35 . 0.950 no C39 . H36 . 0.950 no C39 . H37 . 0.950 no C40 . C41 . 1.415(4) yes C41 . C57 . 1.483(4) yes C42 . C43 . 1.392(4) yes C42 . C47 . 1.399(4) yes C43 . C44 . 1.385(4) yes C43 . H38 . 0.950 no C44 . C45 . 1.386(5) yes C44 . H39 . 0.950 no C45 . C46 . 1.390(5) yes C45 . H40 . 0.950 no C46 . C47 . 1.387(4) yes C46 . H41 . 0.950 no C47 . C48 . 1.516(5) yes C48 . C49 . 1.537(5) yes C48 . C50 . 1.547(5) yes C51 . C52 . 1.386(5) yes C51 . C56 . 1.391(4) yes C52 . C53 . 1.386(5) yes C52 . H42 . 0.950 no C53 . C54 . 1.379(5) yes C53 . H43 . 0.950 no C54 . C55 . 1.392(5) yes C54 . H44 . 0.950 no C55 . C56 . 1.380(5) yes C55 . H45 . 0.950 no C56 . H46 . 0.950 no C57 . C58 . 1.389(5) yes C57 . C62 . 1.391(4) yes C58 . C59 . 1.382(5) yes C58 . H47 . 0.950 no C59 . C60 . 1.383(5) yes C59 . H48 . 0.950 no C60 . C61 . 1.372(5) yes C60 . H49 . 0.950 no C61 . C62 . 1.384(5) yes C61 . H50 . 0.950 no C62 . H51 . 0.950 no C64 . C65 . 1.421(4) yes C64 . C69 . 1.417(4) yes C65 . C66 . 1.383(5) yes C65 . C70 . 1.525(5) yes C66 . C67 . 1.373(5) yes C66 . H52 . 0.950 no C67 . C68 . 1.385(5) yes C67 . C73 . 1.517(5) yes C68 . C69 . 1.387(4) yes C68 . H53 . 0.950 no C69 . C76 . 1.527(4) yes C70 . C71 . 1.530(5) yes C70 . C72 . 1.515(5) yes C70 . H54 . 0.950 no C71 . H55 . 0.950 no C71 . H56 . 0.950 no C71 . H57 . 0.950 no C72 . H58 . 0.950 no C72 . H59 . 0.950 no C72 . H60 . 0.950 no C73 . C74 . 1.494(5) yes C73 . C75 . 1.515(5) yes C73 . H61 . 0.950 no C74 . H62 . 0.950 no C74 . H63 . 0.950 no C74 . H64 . 0.950 no C75 . H65 . 0.950 no C75 . H66 . 0.950 no C75 . H67 . 0.950 no C76 . C77 . 1.533(5) yes C76 . C78 . 1.538(4) yes C76 . H68 . 0.950 no C77 . H69 . 0.950 no C77 . H70 . 0.950 no C77 . H71 . 0.950 no C78 . H72 . 0.950 no C78 . H73 . 0.950 no C78 . H74 . 0.950 no C79 . C80 . 1.381(6) yes C79 . C84 . 1.373(7) yes C79 . H75 . 0.950 no C80 . C81 . 1.366(6) yes C80 . H76 . 0.950 no C81 . C82 . 1.364(6) yes C81 . H77 . 0.950 no C82 . C83 . 1.371(7) yes C82 . H78 . 0.950 no C83 . C84 . 1.378(7) yes C83 . H79 . 0.950 no C84 . H80 . 0.950 no C85 . C86 . 1.372(7) yes C85 . C87 2_575 1.375(8) yes C85 . H81 . 0.950 no C86 . C87 . 1.373(8) yes C86 . H82 . 0.950 no C87 . H83 . 0.950 no #=========================================================================== # End of CIF #===========================================================================