# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Sergey Troyanov' _publ_contact_author_email STROYANO@THERMO.CHEM.MSU.RU _publ_section_title ; Synthesis and molecular structure of pentafluoroethyl derivatives of C70: C70(C2F5)8 and C70(C2F5)10 ; loop_ _publ_author_name 'Sergey Troyanov' 'Iiya N Ioffe' 'Erhard Kemnitz' 'Nadezhda B Tamm' # Attachment '705088.CIF' data_x9p1p4p2 _database_code_depnum_ccdc_archive 'CCDC 705088' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C93 H8 F40' _chemical_formula_weight 1884.99 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.76090(10) _cell_length_b 14.7676(2) _cell_length_c 18.0931(2) _cell_angle_alpha 71.0469(4) _cell_angle_beta 71.9177(5) _cell_angle_gamma 70.6524(7) _cell_volume 3195.24(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 36000 _cell_measurement_theta_min 4 _cell_measurement_theta_max 34 _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.959 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1852 _exptl_absorpt_coefficient_mu 0.475 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90500 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL14.2, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 44450 _diffrn_reflns_av_R_equivalents 0.0216 _diffrn_reflns_av_sigmaI/netI 0.0191 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.15 _diffrn_reflns_theta_max 36.80 _reflns_number_total 11598 _reflns_number_gt 10593 _reflns_threshold_expression >2sigma(I) _computing_data_collection XDS _computing_cell_refinement XDS _computing_data_reduction XDS _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Toluene molecule is disordered between two position with a partial overlap. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+5.5000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.031(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 11598 _refine_ls_number_parameters 1238 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0635 _refine_ls_R_factor_gt 0.0594 _refine_ls_wR_factor_ref 0.1519 _refine_ls_wR_factor_gt 0.1493 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.019 _refine_ls_shift/su_mean 0.001 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 F71A F 0.54916(14) 0.20877(12) 1.42782(9) 0.0304(4) Uani 1 1 d . A 1 F71B F 0.67565(14) 0.28253(12) 1.36994(10) 0.0312(4) Uani 1 1 d . A 1 F72A F 0.71449(15) 0.10607(12) 1.34053(10) 0.0361(4) Uani 1 1 d . A 1 F72B F 0.57630(17) 0.15324(14) 1.29192(12) 0.0452(5) Uani 1 1 d . A 1 F72C F 0.70418(16) 0.22398(14) 1.23359(10) 0.0442(5) Uani 1 1 d . A 1 F73A F 0.76901(13) 0.39096(13) 1.24028(10) 0.0331(4) Uani 1 1 d . A 1 F73B F 0.75821(14) 0.46978(15) 1.32742(9) 0.0362(4) Uani 1 1 d . A 1 F74A F 0.78863(14) 0.56741(15) 1.12121(9) 0.0358(4) Uani 1 1 d . A 1 F74B F 0.91169(14) 0.48754(15) 1.18623(11) 0.0386(4) Uani 1 1 d . A 1 F74C F 0.80497(15) 0.62296(14) 1.21220(12) 0.0402(4) Uani 1 1 d . A 1 F75A F 0.26785(13) 0.35826(11) 1.60100(8) 0.0257(3) Uani 1 1 d . A 1 F75B F 0.42133(13) 0.27168(11) 1.54935(8) 0.0251(3) Uani 1 1 d . A 1 F76A F 0.33405(15) 0.15757(11) 1.51715(10) 0.0332(4) Uani 1 1 d . A 1 F76B F 0.17649(14) 0.24619(12) 1.55416(10) 0.0314(4) Uani 1 1 d . A 1 F76C F 0.27472(16) 0.16940(12) 1.63951(9) 0.0352(4) Uani 1 1 d . A 1 F77A F 0.27272(17) 0.37594(14) 1.03224(9) 0.0417(5) Uani 1 1 d . A 1 F77B F 0.39284(15) 0.27195(15) 1.09377(12) 0.0442(5) Uani 1 1 d . A 1 F78A F 0.23941(19) 0.19689(16) 1.09693(11) 0.0508(6) Uani 1 1 d . A 1 F78B F 0.2401(3) 0.20240(19) 1.21392(13) 0.0770(9) Uani 1 1 d . A 1 F78C F 0.12175(19) 0.3034(2) 1.15442(19) 0.0745(9) Uani 1 1 d . A 1 F79A F 0.2197(2) 0.55852(15) 0.96146(12) 0.0541(6) Uani 1 1 d . A 1 F79B F 0.25343(19) 0.7004(2) 0.92922(10) 0.0585(7) Uani 1 1 d . A 1 F80A F 0.07230(17) 0.70099(15) 0.89936(10) 0.0423(5) Uani 1 1 d . A 1 F80B F 0.0499(3) 0.7833(2) 0.9832(2) 0.1112(15) Uani 1 1 d . A 1 F80C F 0.0143(2) 0.6428(4) 1.02299(14) 0.1180(17) Uani 1 1 d . A 1 F81A F 0.02803(16) 0.90351(13) 1.49520(10) 0.0392(4) Uani 1 1 d . A 1 F81B F 0.15160(15) 0.82050(15) 1.56118(11) 0.0416(5) Uani 1 1 d . A 1 F82A F -0.02720(16) 0.79653(14) 1.65098(10) 0.0413(5) Uani 1 1 d . A 1 F82B F 0.0576(2) 0.66289(14) 1.61184(12) 0.0573(7) Uani 1 1 d . A 1 F82C F -0.07010(17) 0.76201(19) 1.56129(13) 0.0557(6) Uani 1 1 d . A 1 F83A F 0.2813(2) 0.92321(14) 1.46985(10) 0.0533(6) Uani 1 1 d . A 1 F83B F 0.19950(16) 1.02788(13) 1.37962(13) 0.0440(5) Uani 1 1 d . A 1 F84A F 0.36123(17) 1.07746(14) 1.39241(12) 0.0473(5) Uani 1 1 d . A 1 F84B F 0.3919(2) 1.04487(19) 1.28002(13) 0.0751(9) Uani 1 1 d . A 1 F84C F 0.4689(2) 0.9396(2) 1.3707(2) 0.0867(10) Uani 1 1 d . A 1 F85A F 0.12576(15) 1.07518(12) 1.24913(10) 0.0356(4) Uani 1 1 d . A 1 F85B F 0.10663(16) 1.06096(12) 1.13894(9) 0.0365(4) Uani 1 1 d . A 1 F86A F -0.07425(17) 1.13581(13) 1.23277(12) 0.0448(5) Uani 1 1 d . A 1 F86B F -0.04836(17) 1.01175(14) 1.33364(11) 0.0487(5) Uani 1 1 d . A 1 F86C F -0.06932(17) 0.99101(16) 1.22759(15) 0.0542(6) Uani 1 1 d . A 1 C1 C 0.5147(2) 0.35427(18) 1.32533(13) 0.0203(5) Uani 1 1 d . A 1 C2 C 0.4898(2) 0.42889(18) 1.37522(13) 0.0186(5) Uani 1 1 d . A 1 C3 C 0.5476(2) 0.49950(18) 1.34694(13) 0.0191(5) Uani 1 1 d . A 1 C4 C 0.6171(2) 0.52554(19) 1.26060(14) 0.0203(5) Uani 1 1 d . A 1 C5 C 0.5785(2) 0.49303(19) 1.20447(13) 0.0194(5) Uani 1 1 d . A 1 C6 C 0.5429(2) 0.40805(18) 1.23462(13) 0.0197(5) Uani 1 1 d . A 1 C7 C 0.4834(2) 0.38689(18) 1.19303(13) 0.0195(5) Uani 1 1 d . A 1 C8 C 0.4043(2) 0.33704(17) 1.25079(13) 0.0187(5) Uani 1 1 d . A 1 C9 C 0.4137(2) 0.32925(17) 1.32927(13) 0.0186(5) Uani 1 1 d . A 1 C10 C 0.3241(2) 0.33954(17) 1.39005(13) 0.0191(5) Uani 1 1 d . A 1 C11 C 0.3121(2) 0.38347(17) 1.45953(13) 0.0184(5) Uani 1 1 d . A 1 C12 C 0.3946(2) 0.44273(18) 1.43684(13) 0.0180(5) Uani 1 1 d . A 1 C13 C 0.3615(2) 0.52699(18) 1.46594(12) 0.0181(5) Uani 1 1 d . A 1 C14 C 0.4232(2) 0.59621(18) 1.43937(13) 0.0183(5) Uani 1 1 d . A 1 C15 C 0.5143(2) 0.58320(18) 1.37926(13) 0.0194(5) Uani 1 1 d . A 1 C16 C 0.5393(2) 0.66849(19) 1.31869(14) 0.0215(5) Uani 1 1 d . A 1 C17 C 0.5879(2) 0.63968(19) 1.24521(14) 0.0219(5) Uani 1 1 d . A 1 C18 C 0.5620(2) 0.70301(19) 1.17580(14) 0.0220(5) Uani 1 1 d . A 1 C19 C 0.5410(2) 0.66544(19) 1.11843(13) 0.0214(5) Uani 1 1 d . A 1 C20 C 0.5514(2) 0.56280(19) 1.13142(13) 0.0205(5) Uani 1 1 d . A 1 C21 C 0.4907(2) 0.54014(19) 1.09241(13) 0.0195(5) Uani 1 1 d . A 1 C22 C 0.4593(2) 0.45003(19) 1.12235(13) 0.0203(5) Uani 1 1 d . A 1 C23 C 0.3572(2) 0.46815(19) 1.10481(13) 0.0204(5) Uani 1 1 d . A 1 C24 C 0.2824(2) 0.40286(19) 1.15187(13) 0.0203(5) Uani 1 1 d . A 1 C25 C 0.3086(2) 0.34945(17) 1.23515(13) 0.0192(5) Uani 1 1 d . A 1 C26 C 0.2152(2) 0.36529(18) 1.29595(13) 0.0192(5) Uani 1 1 d . A 1 C27 C 0.2246(2) 0.36018(17) 1.37273(13) 0.0193(5) Uani 1 1 d . A 1 C28 C 0.1478(2) 0.42995(17) 1.41675(13) 0.0183(5) Uani 1 1 d . A 1 C29 C 0.1997(2) 0.45328(18) 1.46302(12) 0.0185(5) Uani 1 1 d . A 1 C30 C 0.1691(2) 0.54723(18) 1.47638(12) 0.0184(5) Uani 1 1 d . A 1 C31 C 0.2507(2) 0.58164(18) 1.48713(12) 0.0189(5) Uani 1 1 d . A 1 C32 C 0.2464(2) 0.67992(18) 1.47302(13) 0.0191(5) Uani 1 1 d . A 1 C33 C 0.3533(2) 0.69351(18) 1.44156(13) 0.0195(5) Uani 1 1 d . A 1 C34 C 0.3777(2) 0.77504(19) 1.38484(14) 0.0208(5) Uani 1 1 d . A 1 C35 C 0.4710(2) 0.76194(19) 1.32074(14) 0.0221(5) Uani 1 1 d . A 1 C36 C 0.4461(2) 0.83052(18) 1.24766(14) 0.0221(5) Uani 1 1 d . A 1 C37 C 0.4917(2) 0.79972(19) 1.17631(14) 0.0226(5) Uani 1 1 d . A 1 C38 C 0.4277(2) 0.82161(19) 1.12088(14) 0.0225(5) Uani 1 1 d . A 1 C39 C 0.4592(2) 0.73812(19) 1.08464(13) 0.0212(5) Uani 1 1 d . A 1 C40 C 0.3844(2) 0.71266(19) 1.06049(13) 0.0218(5) Uani 1 1 d . A 1 C41 C 0.4085(2) 0.61381(19) 1.05806(13) 0.0207(5) Uani 1 1 d . A 1 C42 C 0.3256(2) 0.56577(19) 1.06783(13) 0.0202(5) Uani 1 1 d . A 1 C43 C 0.2142(2) 0.62294(19) 1.06701(13) 0.0208(5) Uani 1 1 d . A 1 C44 C 0.1409(2) 0.56871(19) 1.13842(13) 0.0205(5) Uani 1 1 d . A 1 C45 C 0.1710(2) 0.47018(19) 1.17603(13) 0.0208(5) Uani 1 1 d . A 1 C46 C 0.1315(2) 0.43809(18) 1.26129(14) 0.0196(5) Uani 1 1 d . A 1 C47 C 0.0587(2) 0.50416(19) 1.30487(14) 0.0202(5) Uani 1 1 d . A 1 C48 C 0.0673(2) 0.49946(18) 1.38406(13) 0.0189(5) Uani 1 1 d . A 1 C49 C 0.03856(19) 0.59860(18) 1.39330(13) 0.0185(5) Uani 1 1 d . A 1 C50 C 0.0860(2) 0.62314(18) 1.44104(13) 0.0193(5) Uani 1 1 d . A 1 C51 C 0.0870(2) 0.72409(18) 1.42093(13) 0.0194(5) Uani 1 1 d . A 1 C52 C 0.1538(2) 0.76269(18) 1.45231(13) 0.0197(5) Uani 1 1 d . A 1 C53 C 0.1899(2) 0.84225(18) 1.37663(14) 0.0212(5) Uani 1 1 d . A 1 C54 C 0.2948(2) 0.86964(18) 1.35609(14) 0.0219(5) Uani 1 1 d . A 1 C55 C 0.3384(2) 0.88699(18) 1.26421(14) 0.0221(5) Uani 1 1 d . A 1 C56 C 0.2779(2) 0.90747(18) 1.21038(14) 0.0224(5) Uani 1 1 d . A 1 C57 C 0.3231(2) 0.87161(18) 1.13897(13) 0.0220(5) Uani 1 1 d . A 1 C58 C 0.2438(2) 0.84173(18) 1.12137(13) 0.0216(5) Uani 1 1 d . A 1 C59 C 0.2722(2) 0.76666(19) 1.07921(13) 0.0216(5) Uani 1 1 d . A 1 C60 C 0.1933(2) 0.72009(18) 1.09079(13) 0.0206(5) Uani 1 1 d . A 1 C61 C 0.1034(2) 0.72913(19) 1.15486(13) 0.0203(5) Uani 1 1 d . A 1 C62 C 0.0711(2) 0.63776(19) 1.18422(14) 0.0203(5) Uani 1 1 d . A 1 C63 C 0.0272(2) 0.60671(19) 1.26507(14) 0.0202(5) Uani 1 1 d . A 1 C64 C 0.0148(2) 0.66582(18) 1.31953(13) 0.0194(5) Uani 1 1 d . A 1 C65 C 0.0396(2) 0.75698(18) 1.29208(14) 0.0203(5) Uani 1 1 d . A 1 C66 C 0.0701(2) 0.78626(18) 1.34755(14) 0.0201(5) Uani 1 1 d . A 1 C67 C 0.1357(2) 0.85674(17) 1.32200(14) 0.0206(5) Uani 1 1 d . A 1 C68 C 0.1598(2) 0.91321(18) 1.23525(14) 0.0220(5) Uani 1 1 d . A 1 C69 C 0.1504(2) 0.85604(18) 1.18126(13) 0.0213(5) Uani 1 1 d . A 1 C70 C 0.0852(2) 0.79158(18) 1.20612(14) 0.0208(5) Uani 1 1 d . A 1 C71 C 0.5969(2) 0.25944(19) 1.35644(14) 0.0234(5) Uani 1 1 d . A 1 C72 C 0.6499(3) 0.1841(2) 1.30383(16) 0.0304(6) Uani 1 1 d . A 1 C73 C 0.7372(2) 0.4810(2) 1.25589(15) 0.0244(5) Uani 1 1 d . A 1 C74 C 0.8121(2) 0.5411(2) 1.19244(16) 0.0284(6) Uani 1 1 d . A 1 C75 C 0.3198(2) 0.30880(18) 1.54258(13) 0.0207(5) Uani 1 1 d . A 1 C76 C 0.2747(2) 0.21839(19) 1.56365(14) 0.0244(6) Uani 1 1 d . A 1 C77 C 0.2913(2) 0.3282(2) 1.10523(14) 0.0255(6) Uani 1 1 d . A 1 C78 C 0.2208(3) 0.2570(3) 1.14390(18) 0.0392(8) Uani 1 1 d . A 1 C79 C 0.1914(2) 0.6441(2) 0.98285(14) 0.0264(6) Uani 1 1 d . A 1 C80 C 0.0798(3) 0.6923(3) 0.97240(17) 0.0437(8) Uani 1 1 d . A 1 C81 C 0.0864(2) 0.8117(2) 1.52323(15) 0.0257(6) Uani 1 1 d . A 1 C82 C 0.0111(3) 0.7561(2) 1.58827(16) 0.0345(7) Uani 1 1 d . A 1 C83 C 0.2869(2) 0.95641(19) 1.39066(15) 0.0259(6) Uani 1 1 d . A 1 C84 C 0.3793(3) 1.0058(2) 1.3573(2) 0.0397(8) Uani 1 1 d . A 1 C85 C 0.0919(2) 1.02212(19) 1.21892(15) 0.0272(6) Uani 1 1 d . A 1 C86 C -0.0273(3) 1.0404(2) 1.25364(18) 0.0346(7) Uani 1 1 d . A 1 C87 C 0.7464(8) 0.9229(8) 1.1190(6) 0.056(3) Uani 0.426(7) 1 d P B 1 C88 C 0.7137(9) 0.9000(9) 1.0659(6) 0.053(3) Uani 0.426(7) 1 d PD B 1 H88 H 0.7503 0.8438 1.0445 0.064 Uiso 0.426(7) 1 calc PR B 1 C89 C 0.6309(7) 0.9593(5) 1.0472(3) 0.092(2) Uani 0.426(7) 1 d PD B 1 H89 H 0.6089 0.9520 1.0051 0.111 Uiso 0.426(7) 1 calc PR B 1 C90 C 0.5695(5) 1.0345(5) 1.0838(3) 0.0905(19) Uani 0.426(7) 1 d P B 1 H90 H 0.4970 1.0597 1.0817 0.109 Uiso 0.426(7) 1 calc PR B 1 C91 C 0.6082(6) 1.0733(5) 1.1220(3) 0.098(2) Uani 0.426(7) 1 d PD B 1 H91 H 0.5849 1.1397 1.1267 0.118 Uiso 0.426(7) 1 calc PR B 1 C92 C 0.6856(11) 1.0020(10) 1.1527(8) 0.078(4) Uani 0.426(7) 1 d PD B 1 H92 H 0.6996 1.0057 1.1998 0.094 Uiso 0.426(7) 1 calc PR B 1 C93 C 0.8475(10) 0.8613(10) 1.1437(9) 0.077(4) Uani 0.426(7) 1 d P B 1 H93A H 0.8705 0.7993 1.1269 0.116 Uiso 0.426(7) 1 calc PR B 1 H93B H 0.8361 0.8466 1.2021 0.116 Uiso 0.426(7) 1 calc PR B 1 H93C H 0.9021 0.8979 1.1181 0.116 Uiso 0.426(7) 1 calc PR B 1 C87A C 0.7964(8) 0.9918(6) 1.0662(5) 0.067(2) Uani 0.574(7) 1 d P B 2 C88A C 0.7509(11) 0.9352(7) 1.0428(5) 0.076(3) Uani 0.574(7) 1 d P B 2 H88A H 0.7964 0.8795 1.0233 0.092 Uiso 0.574(7) 1 calc PR B 2 C89A C 0.6309(7) 0.9593(5) 1.0472(3) 0.092(2) Uani 0.57 1 d P B 2 H89A H 0.6021 0.9250 1.0265 0.111 Uiso 0.574(7) 1 calc PR B 2 C90A C 0.5695(5) 1.0345(5) 1.0838(3) 0.0905(19) Uani 0.57 1 d P B 2 H90A H 0.4970 1.0597 1.0817 0.109 Uiso 0.574(7) 1 calc PR B 2 C91A C 0.6082(6) 1.0733(5) 1.1220(3) 0.098(2) Uani 0.57 1 d P B 2 H91A H 0.5610 1.1077 1.1608 0.118 Uiso 0.574(7) 1 calc PR B 2 C92A C 0.7263(9) 1.0636(6) 1.1050(5) 0.073(3) Uani 0.574(7) 1 d P B 2 H92A H 0.7514 1.1056 1.1206 0.088 Uiso 0.574(7) 1 calc PR B 2 C93A C 0.9127(11) 0.9799(9) 1.0458(7) 0.100(4) Uani 0.574(7) 1 d P B 2 H93D H 0.9477 0.9123 1.0711 0.150 Uiso 0.574(7) 1 calc PR B 2 H93E H 0.9279 1.0271 1.0654 0.150 Uiso 0.574(7) 1 calc PR B 2 H93F H 0.9390 0.9925 0.9874 0.150 Uiso 0.574(7) 1 calc PR B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F71A 0.0331(10) 0.0292(8) 0.0202(7) -0.0051(6) -0.0029(6) -0.0010(7) F71B 0.0255(10) 0.0340(8) 0.0379(9) -0.0141(7) -0.0146(7) -0.0006(8) F72A 0.0380(11) 0.0300(8) 0.0317(8) -0.0118(7) -0.0087(7) 0.0073(8) F72B 0.0449(13) 0.0410(10) 0.0621(12) -0.0353(9) -0.0233(9) 0.0054(9) F72C 0.0488(13) 0.0409(9) 0.0216(8) -0.0124(7) 0.0026(7) 0.0102(9) F73A 0.0215(9) 0.0344(9) 0.0439(9) -0.0187(7) -0.0037(7) -0.0024(8) F73B 0.0264(10) 0.0636(11) 0.0214(8) -0.0173(7) -0.0068(6) -0.0071(9) F74A 0.0312(10) 0.0575(11) 0.0218(8) -0.0133(7) -0.0006(6) -0.0167(9) F74B 0.0189(10) 0.0569(11) 0.0425(10) -0.0221(8) -0.0008(7) -0.0091(9) F74C 0.0337(11) 0.0481(10) 0.0523(11) -0.0261(9) -0.0055(8) -0.0182(9) F75A 0.0381(10) 0.0256(7) 0.0121(6) -0.0100(5) -0.0018(6) -0.0052(7) F75B 0.0268(10) 0.0297(7) 0.0194(7) -0.0066(6) -0.0083(6) -0.0047(7) F76A 0.0466(11) 0.0241(7) 0.0300(8) -0.0138(6) -0.0048(7) -0.0071(8) F76B 0.0288(10) 0.0322(8) 0.0340(8) -0.0048(7) -0.0066(7) -0.0126(8) F76C 0.0540(12) 0.0310(8) 0.0198(7) 0.0019(6) -0.0095(7) -0.0166(8) F77A 0.0718(14) 0.0472(10) 0.0193(8) -0.0125(7) -0.0151(8) -0.0235(10) F77B 0.0371(11) 0.0525(11) 0.0551(11) -0.0426(9) -0.0041(9) -0.0040(9) F78A 0.0750(15) 0.0577(12) 0.0406(10) -0.0326(9) 0.0022(9) -0.0377(12) F78B 0.155(3) 0.0716(15) 0.0348(11) -0.0034(10) -0.0210(13) -0.0780(19) F78C 0.0447(15) 0.0873(18) 0.119(2) -0.0705(17) 0.0097(14) -0.0338(14) F79A 0.0791(17) 0.0496(11) 0.0426(10) -0.0329(9) -0.0389(10) 0.0166(11) F79B 0.0723(16) 0.1029(18) 0.0139(8) 0.0022(9) -0.0091(8) -0.0565(15) F80A 0.0495(13) 0.0584(11) 0.0227(8) -0.0121(7) -0.0198(8) -0.0058(10) F80B 0.129(3) 0.104(2) 0.112(2) -0.083(2) -0.098(2) 0.077(2) F80C 0.0512(19) 0.258(5) 0.0330(12) 0.0233(18) -0.0228(11) -0.071(3) F81A 0.0430(12) 0.0310(8) 0.0304(8) -0.0115(7) 0.0011(7) 0.0021(8) F81B 0.0355(11) 0.0651(12) 0.0390(9) -0.0399(9) -0.0057(8) -0.0077(10) F82A 0.0524(12) 0.0428(10) 0.0260(8) -0.0221(7) 0.0070(8) -0.0103(9) F82B 0.0767(16) 0.0325(9) 0.0390(10) -0.0148(8) 0.0222(10) -0.0109(10) F82C 0.0498(13) 0.0867(16) 0.0484(11) -0.0419(11) 0.0156(9) -0.0402(13) F83A 0.112(2) 0.0379(10) 0.0228(8) -0.0117(7) -0.0149(10) -0.0318(11) F83B 0.0362(12) 0.0343(9) 0.0712(13) -0.0355(9) -0.0144(9) 0.0026(9) F84A 0.0585(13) 0.0422(10) 0.0572(12) -0.0322(9) -0.0034(9) -0.0231(10) F84B 0.125(2) 0.0700(15) 0.0453(12) -0.0287(11) 0.0270(13) -0.0732(17) F84C 0.0422(15) 0.0658(16) 0.187(3) -0.078(2) -0.0350(17) -0.0039(14) F85A 0.0471(12) 0.0250(8) 0.0373(9) -0.0150(7) -0.0066(8) -0.0083(8) F85B 0.0514(12) 0.0262(8) 0.0205(7) -0.0027(6) -0.0044(7) -0.0022(8) F86A 0.0430(13) 0.0255(8) 0.0464(10) -0.0041(7) -0.0058(9) 0.0071(8) F86B 0.0422(13) 0.0427(10) 0.0340(9) -0.0030(8) 0.0064(8) 0.0032(9) F86C 0.0340(12) 0.0499(12) 0.0868(16) -0.0335(11) -0.0181(11) -0.0009(10) C1 0.0240(14) 0.0252(11) 0.0139(10) -0.0111(9) -0.0013(9) -0.0056(11) C2 0.0200(14) 0.0237(11) 0.0146(10) -0.0095(8) -0.0061(9) -0.0019(10) C3 0.0182(13) 0.0258(11) 0.0150(10) -0.0088(9) -0.0051(9) -0.0030(11) C4 0.0183(14) 0.0293(12) 0.0163(11) -0.0105(9) -0.0024(9) -0.0063(11) C5 0.0167(13) 0.0297(12) 0.0140(10) -0.0124(9) 0.0003(8) -0.0051(11) C6 0.0187(14) 0.0256(11) 0.0147(10) -0.0110(9) -0.0016(9) -0.0018(11) C7 0.0198(14) 0.0233(11) 0.0170(10) -0.0141(9) -0.0002(9) -0.0020(10) C8 0.0226(14) 0.0198(10) 0.0148(10) -0.0105(8) -0.0022(9) -0.0025(10) C9 0.0230(14) 0.0185(10) 0.0162(10) -0.0085(8) -0.0054(9) -0.0026(10) C10 0.0267(15) 0.0194(10) 0.0134(10) -0.0075(8) -0.0030(9) -0.0068(10) C11 0.0241(14) 0.0205(10) 0.0125(10) -0.0074(8) -0.0031(9) -0.0059(10) C12 0.0201(14) 0.0227(11) 0.0128(10) -0.0071(8) -0.0047(8) -0.0038(10) C13 0.0231(14) 0.0242(11) 0.0095(9) -0.0069(8) -0.0049(8) -0.0053(11) C14 0.0217(14) 0.0246(11) 0.0127(10) -0.0084(8) -0.0058(9) -0.0059(11) C15 0.0190(14) 0.0259(12) 0.0171(10) -0.0096(9) -0.0059(9) -0.0047(11) C16 0.0239(14) 0.0294(12) 0.0177(11) -0.0107(9) -0.0035(9) -0.0117(12) C17 0.0197(14) 0.0301(12) 0.0193(11) -0.0106(9) -0.0006(9) -0.0099(11) C18 0.0211(14) 0.0300(12) 0.0174(11) -0.0095(9) 0.0015(9) -0.0117(11) C19 0.0219(14) 0.0310(13) 0.0128(10) -0.0102(9) 0.0029(9) -0.0102(11) C20 0.0181(13) 0.0306(12) 0.0130(10) -0.0114(9) 0.0020(9) -0.0055(11) C21 0.0193(14) 0.0282(12) 0.0107(10) -0.0112(8) 0.0024(8) -0.0047(11) C22 0.0211(14) 0.0284(12) 0.0130(10) -0.0144(9) 0.0013(9) -0.0041(11) C23 0.0240(14) 0.0289(12) 0.0115(10) -0.0130(9) -0.0007(9) -0.0063(11) C24 0.0242(14) 0.0273(12) 0.0146(10) -0.0130(9) -0.0030(9) -0.0069(11) C25 0.0254(14) 0.0206(11) 0.0150(10) -0.0106(8) -0.0037(9) -0.0049(11) C26 0.0233(14) 0.0219(11) 0.0171(11) -0.0098(9) -0.0030(9) -0.0084(11) C27 0.0256(14) 0.0206(11) 0.0137(10) -0.0071(8) -0.0010(9) -0.0088(11) C28 0.0222(14) 0.0207(11) 0.0123(10) -0.0061(8) 0.0000(9) -0.0075(11) C29 0.0221(14) 0.0243(11) 0.0095(9) -0.0055(8) 0.0003(8) -0.0087(11) C30 0.0218(14) 0.0236(11) 0.0094(9) -0.0080(8) 0.0013(8) -0.0060(10) C31 0.0250(14) 0.0247(11) 0.0083(9) -0.0078(8) -0.0011(8) -0.0070(11) C32 0.0257(15) 0.0245(11) 0.0099(9) -0.0090(8) -0.0014(8) -0.0076(11) C33 0.0227(14) 0.0258(11) 0.0148(10) -0.0120(9) -0.0041(9) -0.0055(11) C34 0.0246(14) 0.0257(12) 0.0186(11) -0.0131(9) -0.0045(9) -0.0076(11) C35 0.0268(15) 0.0275(12) 0.0190(11) -0.0110(9) -0.0034(9) -0.0124(12) C36 0.0278(15) 0.0234(11) 0.0194(11) -0.0072(9) -0.0031(10) -0.0123(11) C37 0.0253(15) 0.0273(12) 0.0167(11) -0.0068(9) 0.0011(9) -0.0128(11) C38 0.0287(15) 0.0247(12) 0.0138(10) -0.0045(9) 0.0002(9) -0.0115(11) C39 0.0247(15) 0.0264(12) 0.0113(10) -0.0071(8) 0.0027(9) -0.0089(11) C40 0.0280(15) 0.0279(12) 0.0078(9) -0.0057(8) 0.0013(9) -0.0088(11) C41 0.0228(14) 0.0307(12) 0.0089(9) -0.0099(9) 0.0010(8) -0.0066(11) C42 0.0225(14) 0.0303(12) 0.0105(10) -0.0116(9) -0.0017(9) -0.0058(11) C43 0.0244(15) 0.0278(12) 0.0130(10) -0.0096(9) -0.0047(9) -0.0055(11) C44 0.0202(14) 0.0318(12) 0.0146(10) -0.0109(9) -0.0048(9) -0.0075(11) C45 0.0233(14) 0.0302(12) 0.0156(11) -0.0128(9) -0.0038(9) -0.0089(11) C46 0.0216(14) 0.0259(11) 0.0173(11) -0.0100(9) -0.0045(9) -0.0091(11) C47 0.0193(14) 0.0286(12) 0.0170(11) -0.0103(9) -0.0010(9) -0.0101(11) C48 0.0175(13) 0.0273(12) 0.0139(10) -0.0088(9) 0.0006(9) -0.0087(11) C49 0.0165(13) 0.0249(11) 0.0133(10) -0.0084(8) 0.0016(8) -0.0054(10) C50 0.0201(14) 0.0256(11) 0.0114(10) -0.0099(8) 0.0035(8) -0.0061(11) C51 0.0215(14) 0.0244(11) 0.0132(10) -0.0112(9) 0.0014(9) -0.0056(11) C52 0.0244(14) 0.0212(11) 0.0144(10) -0.0097(8) -0.0014(9) -0.0048(11) C53 0.0266(15) 0.0203(11) 0.0177(11) -0.0106(9) -0.0015(9) -0.0048(11) C54 0.0294(15) 0.0227(11) 0.0168(11) -0.0091(9) -0.0027(9) -0.0093(11) C55 0.0302(15) 0.0202(11) 0.0184(11) -0.0081(9) -0.0014(10) -0.0102(11) C56 0.0291(15) 0.0194(11) 0.0185(11) -0.0067(9) -0.0013(10) -0.0077(11) C57 0.0310(16) 0.0217(11) 0.0128(10) -0.0027(8) -0.0028(9) -0.0098(11) C58 0.0281(15) 0.0218(11) 0.0134(10) -0.0029(8) -0.0046(9) -0.0059(11) C59 0.0280(15) 0.0253(11) 0.0098(10) -0.0041(8) -0.0018(9) -0.0074(11) C60 0.0262(15) 0.0241(11) 0.0117(10) -0.0061(8) -0.0061(9) -0.0034(11) C61 0.0193(14) 0.0265(12) 0.0158(10) -0.0066(9) -0.0078(9) -0.0018(11) C62 0.0184(14) 0.0287(12) 0.0172(11) -0.0099(9) -0.0066(9) -0.0040(11) C63 0.0161(14) 0.0297(12) 0.0186(11) -0.0113(9) -0.0031(9) -0.0060(11) C64 0.0161(13) 0.0273(12) 0.0146(10) -0.0094(9) -0.0009(9) -0.0036(11) C65 0.0191(14) 0.0233(11) 0.0175(11) -0.0095(9) -0.0033(9) -0.0005(10) C66 0.0199(14) 0.0224(11) 0.0168(11) -0.0109(9) -0.0006(9) -0.0012(10) C67 0.0258(15) 0.0184(10) 0.0167(11) -0.0093(8) -0.0008(9) -0.0034(10) C68 0.0278(15) 0.0224(11) 0.0162(11) -0.0076(9) -0.0039(9) -0.0053(11) C69 0.0276(15) 0.0198(11) 0.0152(10) -0.0057(8) -0.0066(9) -0.0016(11) C70 0.0208(14) 0.0232(11) 0.0171(11) -0.0079(9) -0.0052(9) -0.0003(11) C71 0.0257(15) 0.0280(12) 0.0176(11) -0.0104(9) -0.0047(9) -0.0041(12) C72 0.0320(18) 0.0296(13) 0.0266(13) -0.0150(11) -0.0080(11) 0.0049(13) C73 0.0213(15) 0.0342(13) 0.0214(12) -0.0145(10) -0.0047(10) -0.0046(12) C74 0.0201(16) 0.0421(15) 0.0275(13) -0.0165(11) -0.0047(10) -0.0066(13) C75 0.0261(16) 0.0232(11) 0.0135(10) -0.0092(9) -0.0031(9) -0.0040(11) C76 0.0322(17) 0.0230(11) 0.0171(11) -0.0061(9) -0.0035(10) -0.0065(12) C77 0.0324(16) 0.0311(13) 0.0183(11) -0.0160(10) -0.0041(10) -0.0070(12) C78 0.049(2) 0.0484(18) 0.0336(15) -0.0261(13) 0.0038(13) -0.0265(17) C79 0.0307(16) 0.0371(14) 0.0143(11) -0.0120(10) -0.0041(10) -0.0077(13) C80 0.035(2) 0.071(2) 0.0220(14) -0.0181(14) -0.0136(12) 0.0036(18) C81 0.0285(16) 0.0284(12) 0.0216(12) -0.0152(10) -0.0052(10) -0.0008(12) C82 0.0400(19) 0.0386(15) 0.0223(13) -0.0140(11) 0.0045(12) -0.0114(14) C83 0.0341(17) 0.0248(12) 0.0222(12) -0.0117(9) -0.0036(10) -0.0087(12) C84 0.041(2) 0.0364(16) 0.0509(19) -0.0265(14) -0.0002(14) -0.0159(16) C85 0.0361(17) 0.0231(12) 0.0201(12) -0.0074(9) -0.0028(10) -0.0061(12) C86 0.038(2) 0.0246(13) 0.0347(15) -0.0075(11) -0.0067(13) -0.0010(13) C87 0.046(6) 0.064(6) 0.057(5) -0.027(5) -0.009(4) -0.003(5) C88 0.066(7) 0.058(6) 0.042(5) -0.010(4) 0.005(4) -0.042(6) C89 0.139(6) 0.082(4) 0.052(3) -0.005(3) 0.010(3) -0.065(4) C90 0.100(5) 0.085(4) 0.068(3) -0.019(3) 0.019(3) -0.036(3) C91 0.118(6) 0.093(4) 0.067(3) -0.040(3) -0.035(3) 0.029(4) C92 0.078(9) 0.079(8) 0.074(8) -0.047(7) -0.028(7) 0.022(7) C93 0.051(7) 0.086(8) 0.109(10) -0.060(7) -0.030(6) 0.008(6) C87A 0.094(7) 0.056(4) 0.050(4) -0.015(3) -0.021(4) -0.011(4) C88A 0.138(10) 0.050(4) 0.035(4) -0.018(3) -0.008(5) -0.019(5) C89A 0.139(6) 0.082(4) 0.052(3) -0.005(3) 0.010(3) -0.065(4) C90A 0.100(5) 0.085(4) 0.068(3) -0.019(3) 0.019(3) -0.036(3) C91A 0.118(6) 0.093(4) 0.067(3) -0.040(3) -0.035(3) 0.029(4) C92A 0.119(9) 0.046(4) 0.055(4) -0.018(3) -0.027(5) -0.009(5) C93A 0.121(11) 0.096(7) 0.096(8) -0.049(6) -0.048(7) 0.002(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F71A C71 1.353(3) . ? F71B C71 1.347(3) . ? F72A C72 1.323(3) . ? F72B C72 1.336(4) . ? F72C C72 1.318(3) . ? F73A C73 1.350(3) . ? F73B C73 1.359(3) . ? F74A C74 1.329(3) . ? F74B C74 1.326(4) . ? F74C C74 1.334(3) . ? F75A C75 1.360(3) . ? F75B C75 1.350(3) . ? F76A C76 1.326(3) . ? F76B C76 1.325(4) . ? F76C C76 1.328(3) . ? F77A C77 1.339(3) . ? F77B C77 1.359(3) . ? F78A C78 1.334(3) . ? F78B C78 1.315(4) . ? F78C C78 1.292(4) . ? F79A C79 1.340(3) . ? F79B C79 1.340(3) . ? F80A C80 1.318(3) . ? F80B C80 1.330(5) . ? F80C C80 1.293(5) . ? F81A C81 1.351(3) . ? F81B C81 1.346(3) . ? F82A C82 1.335(3) . ? F82B C82 1.300(4) . ? F82C C82 1.319(4) . ? F83A C83 1.342(3) . ? F83B C83 1.331(4) . ? F84A C84 1.323(3) . ? F84B C84 1.307(4) . ? F84C C84 1.329(5) . ? F85A C85 1.345(3) . ? F85B C85 1.349(3) . ? F86A C86 1.322(3) . ? F86B C86 1.335(4) . ? F86C C86 1.326(4) . ? C1 C9 1.527(4) . ? C1 C2 1.533(3) . ? C1 C71 1.546(4) . ? C1 C6 1.561(3) . ? C2 C3 1.391(3) . ? C2 C12 1.436(3) . ? C3 C15 1.417(3) . ? C3 C4 1.559(3) . ? C4 C5 1.538(3) . ? C4 C17 1.548(4) . ? C4 C73 1.549(4) . ? C5 C6 1.381(3) . ? C5 C20 1.454(3) . ? C6 C7 1.429(3) . ? C7 C22 1.378(4) . ? C7 C8 1.464(3) . ? C8 C25 1.373(4) . ? C8 C9 1.430(3) . ? C9 C10 1.377(3) . ? C10 C27 1.412(4) . ? C10 C11 1.536(3) . ? C11 C12 1.536(3) . ? C11 C29 1.545(4) . ? C11 C75 1.559(3) . ? C12 C13 1.391(3) . ? C13 C14 1.414(3) . ? C13 C31 1.465(4) . ? C14 C15 1.386(3) . ? C14 C33 1.445(3) . ? C15 C16 1.436(3) . ? C16 C35 1.393(4) . ? C16 C17 1.422(3) . ? C17 C18 1.369(4) . ? C18 C37 1.437(4) . ? C18 C19 1.462(3) . ? C19 C39 1.411(4) . ? C19 C20 1.421(3) . ? C20 C21 1.418(3) . ? C21 C22 1.421(3) . ? C21 C41 1.425(4) . ? C22 C23 1.456(4) . ? C23 C42 1.361(4) . ? C23 C24 1.514(3) . ? C24 C45 1.544(4) . ? C24 C77 1.548(3) . ? C24 C25 1.549(3) . ? C25 C26 1.417(3) . ? C26 C27 1.410(3) . ? C26 C46 1.438(4) . ? C27 C28 1.450(3) . ? C28 C48 1.375(4) . ? C28 C29 1.432(3) . ? C29 C30 1.389(3) . ? C30 C50 1.454(4) . ? C30 C31 1.461(3) . ? C31 C32 1.374(3) . ? C32 C33 1.459(3) . ? C32 C52 1.492(4) . ? C33 C34 1.366(3) . ? C34 C35 1.445(3) . ? C34 C54 1.538(4) . ? C35 C36 1.440(4) . ? C36 C37 1.399(3) . ? C36 C55 1.431(4) . ? C37 C38 1.426(4) . ? C38 C57 1.373(4) . ? C38 C39 1.460(3) . ? C39 C40 1.426(4) . ? C40 C41 1.398(3) . ? C40 C59 1.474(4) . ? C41 C42 1.471(3) . ? C42 C43 1.488(4) . ? C43 C60 1.542(3) . ? C43 C44 1.543(3) . ? C43 C79 1.561(3) . ? C44 C45 1.373(4) . ? C44 C62 1.433(3) . ? C45 C46 1.441(3) . ? C46 C47 1.392(3) . ? C47 C63 1.432(4) . ? C47 C48 1.451(3) . ? C48 C49 1.436(3) . ? C49 C50 1.419(3) . ? C49 C64 1.439(3) . ? C50 C51 1.419(3) . ? C51 C66 1.385(3) . ? C51 C52 1.540(3) . ? C52 C53 1.556(3) . ? C52 C81 1.565(3) . ? C53 C67 1.339(4) . ? C53 C54 1.529(4) . ? C54 C55 1.548(3) . ? C54 C83 1.559(3) . ? C55 C56 1.371(4) . ? C56 C57 1.437(3) . ? C56 C68 1.527(4) . ? C57 C58 1.454(4) . ? C58 C69 1.406(4) . ? C58 C59 1.429(3) . ? C59 C60 1.398(4) . ? C60 C61 1.411(3) . ? C61 C70 1.425(3) . ? C61 C62 1.444(3) . ? C62 C63 1.384(3) . ? C63 C64 1.455(3) . ? C64 C65 1.393(3) . ? C65 C66 1.426(3) . ? C65 C70 1.471(3) . ? C66 C67 1.472(3) . ? C67 C68 1.509(3) . ? C68 C69 1.540(3) . ? C68 C85 1.554(4) . ? C69 C70 1.397(4) . ? C71 C72 1.548(3) . ? C73 C74 1.542(4) . ? C75 C76 1.544(3) . ? C77 C78 1.520(4) . ? C79 C80 1.506(5) . ? C81 C82 1.521(4) . ? C83 C84 1.538(4) . ? C85 C86 1.528(4) . ? C87 C88 1.350(14) . ? C87 C92 1.391(14) . ? C87 C93 1.499(17) . ? C88 C89 1.251(12) . ? C89 C90 1.376(9) . ? C90 C91 1.332(9) . ? C91 C92 1.340(12) . ? C87A C92A 1.390(12) . ? C87A C88A 1.420(15) . ? C87A C93A 1.489(16) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C9 C1 C2 110.3(2) . . ? C9 C1 C71 110.5(2) . . ? C2 C1 C71 109.79(19) . . ? C9 C1 C6 100.45(19) . . ? C2 C1 C6 108.49(19) . . ? C71 C1 C6 117.0(2) . . ? C3 C2 C12 119.1(2) . . ? C3 C2 C1 117.6(2) . . ? C12 C2 C1 121.6(2) . . ? C2 C3 C15 120.6(2) . . ? C2 C3 C4 125.64(19) . . ? C15 C3 C4 108.5(2) . . ? C5 C4 C17 111.8(2) . . ? C5 C4 C73 112.19(19) . . ? C17 C4 C73 111.0(2) . . ? C5 C4 C3 108.14(19) . . ? C17 C4 C3 99.64(18) . . ? C73 C4 C3 113.4(2) . . ? C6 C5 C20 119.3(2) . . ? C6 C5 C4 118.1(2) . . ? C20 C5 C4 120.2(2) . . ? C5 C6 C7 120.5(2) . . ? C5 C6 C1 125.4(2) . . ? C7 C6 C1 108.6(2) . . ? C22 C7 C6 121.5(2) . . ? C22 C7 C8 118.8(2) . . ? C6 C7 C8 109.86(19) . . ? C25 C8 C9 121.7(2) . . ? C25 C8 C7 121.7(2) . . ? C9 C8 C7 107.3(2) . . ? C10 C9 C8 119.4(2) . . ? C10 C9 C1 124.4(2) . . ? C8 C9 C1 111.0(2) . . ? C9 C10 C27 119.0(2) . . ? C9 C10 C11 123.5(2) . . ? C27 C10 C11 110.0(2) . . ? C10 C11 C12 109.72(18) . . ? C10 C11 C29 100.73(19) . . ? C12 C11 C29 110.77(19) . . ? C10 C11 C75 116.54(19) . . ? C12 C11 C75 108.4(2) . . ? C29 C11 C75 110.50(19) . . ? C13 C12 C2 119.4(2) . . ? C13 C12 C11 115.5(2) . . ? C2 C12 C11 123.52(19) . . ? C12 C13 C14 121.1(2) . . ? C12 C13 C31 124.0(2) . . ? C14 C13 C31 107.2(2) . . ? C15 C14 C13 119.2(2) . . ? C15 C14 C33 121.2(2) . . ? C13 C14 C33 108.7(2) . . ? C14 C15 C3 120.5(2) . . ? C14 C15 C16 118.9(2) . . ? C3 C15 C16 110.9(2) . . ? C35 C16 C17 121.4(2) . . ? C35 C16 C15 119.6(2) . . ? C17 C16 C15 107.7(2) . . ? C18 C17 C16 119.1(2) . . ? C18 C17 C4 123.2(2) . . ? C16 C17 C4 110.4(2) . . ? C17 C18 C37 120.5(2) . . ? C17 C18 C19 120.1(2) . . ? C37 C18 C19 108.1(2) . . ? C39 C19 C20 121.3(2) . . ? C39 C19 C18 107.9(2) . . ? C20 C19 C18 121.2(2) . . ? C21 C20 C19 115.1(2) . . ? C21 C20 C5 118.6(2) . . ? C19 C20 C5 120.4(2) . . ? C20 C21 C22 121.1(2) . . ? C20 C21 C41 122.0(2) . . ? C22 C21 C41 107.2(2) . . ? C7 C22 C21 118.9(2) . . ? C7 C22 C23 121.2(2) . . ? C21 C22 C23 108.3(2) . . ? C42 C23 C22 108.4(2) . . ? C42 C23 C24 124.2(2) . . ? C22 C23 C24 122.3(2) . . ? C23 C24 C45 108.3(2) . . ? C23 C24 C77 110.39(18) . . ? C45 C24 C77 116.5(2) . . ? C23 C24 C25 108.6(2) . . ? C45 C24 C25 100.90(18) . . ? C77 C24 C25 111.6(2) . . ? C8 C25 C26 119.3(2) . . ? C8 C25 C24 123.2(2) . . ? C26 C25 C24 109.4(2) . . ? C27 C26 C25 118.6(2) . . ? C27 C26 C46 121.1(2) . . ? C25 C26 C46 109.8(2) . . ? C26 C27 C10 121.7(2) . . ? C26 C27 C28 118.8(2) . . ? C10 C27 C28 109.2(2) . . ? C48 C28 C29 121.3(2) . . ? C48 C28 C27 120.3(2) . . ? C29 C28 C27 108.6(2) . . ? C30 C29 C28 120.5(2) . . ? C30 C29 C11 124.9(2) . . ? C28 C29 C11 109.26(19) . . ? C29 C30 C50 119.6(2) . . ? C29 C30 C31 116.7(2) . . ? C50 C30 C31 116.3(2) . . ? C32 C31 C30 123.5(2) . . ? C32 C31 C13 108.6(2) . . ? C30 C31 C13 118.7(2) . . ? C31 C32 C33 109.3(2) . . ? C31 C32 C52 123.7(2) . . ? C33 C32 C52 120.4(2) . . ? C34 C33 C14 120.1(2) . . ? C34 C33 C32 123.8(2) . . ? C14 C33 C32 106.2(2) . . ? C33 C34 C35 119.1(2) . . ? C33 C34 C54 124.0(2) . . ? C35 C34 C54 109.9(2) . . ? C16 C35 C36 119.9(2) . . ? C16 C35 C34 121.1(2) . . ? C36 C35 C34 108.2(2) . . ? C37 C36 C55 121.3(2) . . ? C37 C36 C35 118.0(2) . . ? C55 C36 C35 109.3(2) . . ? C36 C37 C38 118.9(2) . . ? C36 C37 C18 121.1(2) . . ? C38 C37 C18 107.6(2) . . ? C57 C38 C37 119.4(2) . . ? C57 C38 C39 120.1(2) . . ? C37 C38 C39 108.5(2) . . ? C19 C39 C40 122.0(2) . . ? C19 C39 C38 107.9(2) . . ? C40 C39 C38 121.1(2) . . ? C41 C40 C39 115.7(2) . . ? C41 C40 C59 118.1(2) . . ? C39 C40 C59 118.7(2) . . ? C40 C41 C21 121.4(2) . . ? C40 C41 C42 121.8(2) . . ? C21 C41 C42 107.4(2) . . ? C23 C42 C41 108.6(2) . . ? C23 C42 C43 125.3(2) . . ? C41 C42 C43 122.1(2) . . ? C42 C43 C60 108.9(2) . . ? C42 C43 C44 108.4(2) . . ? C60 C43 C44 101.30(18) . . ? C42 C43 C79 110.9(2) . . ? C60 C43 C79 111.1(2) . . ? C44 C43 C79 115.7(2) . . ? C45 C44 C62 119.8(2) . . ? C45 C44 C43 123.4(2) . . ? C62 C44 C43 108.6(2) . . ? C44 C45 C46 119.1(2) . . ? C44 C45 C24 123.3(2) . . ? C46 C45 C24 108.9(2) . . ? C47 C46 C26 118.9(2) . . ? C47 C46 C45 121.1(2) . . ? C26 C46 C45 109.0(2) . . ? C46 C47 C63 119.4(2) . . ? C46 C47 C48 120.5(2) . . ? C63 C47 C48 107.3(2) . . ? C28 C48 C49 119.1(2) . . ? C28 C48 C47 120.3(2) . . ? C49 C48 C47 108.6(2) . . ? C50 C49 C48 120.8(2) . . ? C50 C49 C64 121.5(2) . . ? C48 C49 C64 107.96(19) . . ? C51 C50 C49 115.4(2) . . ? C51 C50 C30 119.4(2) . . ? C49 C50 C30 118.5(2) . . ? C66 C51 C50 120.8(2) . . ? C66 C51 C52 109.3(2) . . ? C50 C51 C52 123.9(2) . . ? C32 C52 C51 108.58(19) . . ? C32 C52 C53 110.6(2) . . ? C51 C52 C53 101.11(18) . . ? C32 C52 C81 113.3(2) . . ? C51 C52 C81 112.1(2) . . ? C53 C52 C81 110.41(19) . . ? C67 C53 C54 123.5(2) . . ? C67 C53 C52 108.8(2) . . ? C54 C53 C52 124.2(2) . . ? C53 C54 C34 107.60(19) . . ? C53 C54 C55 107.91(19) . . ? C34 C54 C55 100.0(2) . . ? C53 C54 C83 113.4(2) . . ? C34 C54 C83 112.5(2) . . ? C55 C54 C83 114.43(19) . . ? C56 C55 C36 119.0(2) . . ? C56 C55 C54 124.1(2) . . ? C36 C55 C54 109.5(2) . . ? C55 C56 C57 119.7(2) . . ? C55 C56 C68 123.2(2) . . ? C57 C56 C68 108.8(2) . . ? C38 C57 C56 121.5(2) . . ? C38 C57 C58 119.8(2) . . ? C56 C57 C58 109.1(2) . . ? C69 C58 C59 122.2(2) . . ? C69 C58 C57 108.8(2) . . ? C59 C58 C57 121.8(2) . . ? C60 C59 C58 115.7(2) . . ? C60 C59 C40 119.9(2) . . ? C58 C59 C40 118.0(2) . . ? C59 C60 C61 120.6(2) . . ? C59 C60 C43 123.7(2) . . ? C61 C60 C43 109.8(2) . . ? C60 C61 C70 121.9(2) . . ? C60 C61 C62 109.2(2) . . ? C70 C61 C62 121.7(2) . . ? C63 C62 C44 121.5(2) . . ? C63 C62 C61 119.4(2) . . ? C44 C62 C61 109.5(2) . . ? C62 C63 C47 118.9(2) . . ? C62 C63 C64 119.8(2) . . ? C47 C63 C64 108.5(2) . . ? C65 C64 C49 120.6(2) . . ? C65 C64 C63 121.9(2) . . ? C49 C64 C63 107.6(2) . . ? C64 C65 C66 116.1(2) . . ? C64 C65 C70 118.8(2) . . ? C66 C65 C70 117.7(2) . . ? C51 C66 C65 122.9(2) . . ? C51 C66 C67 107.9(2) . . ? C65 C66 C67 122.7(2) . . ? C53 C67 C66 111.6(2) . . ? C53 C67 C68 125.9(2) . . ? C66 C67 C68 120.1(2) . . ? C67 C68 C56 107.6(2) . . ? C67 C68 C69 109.78(19) . . ? C56 C68 C69 101.65(19) . . ? C67 C68 C85 113.6(2) . . ? C56 C68 C85 111.6(2) . . ? C69 C68 C85 111.9(2) . . ? C70 C69 C58 120.5(2) . . ? C70 C69 C68 124.1(2) . . ? C58 C69 C68 109.9(2) . . ? C69 C70 C61 116.1(2) . . ? C69 C70 C65 119.8(2) . . ? C61 C70 C65 118.2(2) . . ? F71B C71 F71A 106.8(2) . . ? F71B C71 C1 110.7(2) . . ? F71A C71 C1 108.7(2) . . ? F71B C71 C72 106.7(2) . . ? F71A C71 C72 105.6(2) . . ? C1 C71 C72 117.8(2) . . ? F72C C72 F72A 108.9(2) . . ? F72C C72 F72B 108.7(2) . . ? F72A C72 F72B 108.2(2) . . ? F72C C72 C71 111.1(2) . . ? F72A C72 C71 109.9(2) . . ? F72B C72 C71 110.0(2) . . ? F73A C73 F73B 107.9(2) . . ? F73A C73 C74 105.7(2) . . ? F73B C73 C74 105.5(2) . . ? F73A C73 C4 110.7(2) . . ? F73B C73 C4 109.6(2) . . ? C74 C73 C4 117.0(2) . . ? F74B C74 F74A 108.7(2) . . ? F74B C74 F74C 107.7(2) . . ? F74A C74 F74C 108.4(2) . . ? F74B C74 C73 110.3(2) . . ? F74A C74 C73 110.4(2) . . ? F74C C74 C73 111.3(2) . . ? F75B C75 F75A 106.79(19) . . ? F75B C75 C76 106.0(2) . . ? F75A C75 C76 107.13(19) . . ? F75B C75 C11 110.9(2) . . ? F75A C75 C11 108.52(19) . . ? C76 C75 C11 117.0(2) . . ? F76B C76 F76A 108.8(2) . . ? F76B C76 F76C 108.6(2) . . ? F76A C76 F76C 108.4(2) . . ? F76B C76 C75 111.1(2) . . ? F76A C76 C75 110.2(2) . . ? F76C C76 C75 109.6(2) . . ? F77A C77 F77B 106.6(2) . . ? F77A C77 C78 107.2(2) . . ? F77B C77 C78 106.9(2) . . ? F77A C77 C24 110.4(2) . . ? F77B C77 C24 107.9(2) . . ? C78 C77 C24 117.3(2) . . ? F78C C78 F78B 108.4(3) . . ? F78C C78 F78A 107.9(3) . . ? F78B C78 F78A 108.3(3) . . ? F78C C78 C77 111.8(3) . . ? F78B C78 C77 110.6(3) . . ? F78A C78 C77 109.8(2) . . ? F79B C79 F79A 106.8(2) . . ? F79B C79 C80 107.9(3) . . ? F79A C79 C80 105.5(2) . . ? F79B C79 C43 108.2(2) . . ? F79A C79 C43 109.0(2) . . ? C80 C79 C43 118.8(2) . . ? F80C C80 F80A 108.2(3) . . ? F80C C80 F80B 108.7(4) . . ? F80A C80 F80B 107.0(3) . . ? F80C C80 C79 111.8(3) . . ? F80A C80 C79 111.6(3) . . ? F80B C80 C79 109.3(3) . . ? F81B C81 F81A 107.8(2) . . ? F81B C81 C82 105.4(2) . . ? F81A C81 C82 107.0(2) . . ? F81B C81 C52 109.3(2) . . ? F81A C81 C52 110.4(2) . . ? C82 C81 C52 116.5(2) . . ? F82B C82 F82C 108.0(3) . . ? F82B C82 F82A 109.4(2) . . ? F82C C82 F82A 107.4(3) . . ? F82B C82 C81 111.4(3) . . ? F82C C82 C81 110.4(2) . . ? F82A C82 C81 110.1(2) . . ? F83B C83 F83A 107.9(2) . . ? F83B C83 C84 106.8(2) . . ? F83A C83 C84 104.9(2) . . ? F83B C83 C54 110.1(2) . . ? F83A C83 C54 109.4(2) . . ? C84 C83 C54 117.2(2) . . ? F84B C84 F84A 107.7(3) . . ? F84B C84 F84C 108.3(3) . . ? F84A C84 F84C 108.8(3) . . ? F84B C84 C83 111.6(3) . . ? F84A C84 C83 110.0(2) . . ? F84C C84 C83 110.3(3) . . ? F85A C85 F85B 107.5(2) . . ? F85A C85 C86 106.2(2) . . ? F85B C85 C86 107.3(2) . . ? F85A C85 C68 108.9(2) . . ? F85B C85 C68 109.0(2) . . ? C86 C85 C68 117.4(2) . . ? F86A C86 F86C 108.4(3) . . ? F86A C86 F86B 107.9(2) . . ? F86C C86 F86B 108.2(3) . . ? F86A C86 C85 110.2(2) . . ? F86C C86 C85 111.3(2) . . ? F86B C86 C85 110.7(3) . . ? C88 C87 C92 120.5(11) . . ? C88 C87 C93 120.0(10) . . ? C92 C87 C93 119.5(10) . . ? C89 C88 C87 114.0(10) . . ? C88 C89 C90 124.3(8) . . ? C91 C90 C89 122.3(7) . . ? C92 C91 C90 108.0(8) . . ? C91 C92 C87 123.1(10) . . ? C92A C87A C88A 116.4(10) . . ? C92A C87A C93A 121.5(9) . . ? C88A C87A C93A 122.0(9) . . ? _diffrn_measured_fraction_theta_max 0.747 _diffrn_reflns_theta_full 32.60 _diffrn_measured_fraction_theta_full 0.871 _refine_diff_density_max 0.750 _refine_diff_density_min -0.605 _refine_diff_density_rms 0.065 # Attachment '705089.CIF' data_x9p1p4p3 _database_code_depnum_ccdc_archive 'CCDC 705089' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C93 H8 F40' _chemical_formula_weight 1884.99 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 19.697(4) _cell_length_b 23.107(5) _cell_length_c 14.322(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6518(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 29000 _cell_measurement_theta_min 4 _cell_measurement_theta_max 31 _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.921 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3704 _exptl_absorpt_coefficient_mu 0.464 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90500 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL14.1, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 90062 _diffrn_reflns_av_R_equivalents 0.0889 _diffrn_reflns_av_sigmaI/netI 0.0383 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.50 _diffrn_reflns_theta_max 36.82 _reflns_number_total 7503 _reflns_number_gt 5189 _reflns_threshold_expression >2sigma(I) _computing_data_collection XDS _computing_cell_refinement XDS _computing_data_reduction XDS _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7503 _refine_ls_number_parameters 622 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1170 _refine_ls_R_factor_gt 0.0793 _refine_ls_wR_factor_ref 0.2142 _refine_ls_wR_factor_gt 0.2035 _refine_ls_goodness_of_fit_ref 1.366 _refine_ls_restrained_S_all 1.366 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group F38A F 0.44169(13) 0.48869(10) 0.66212(15) 0.0307(5) Uani 1 1 d . . . F38B F 0.48724(13) 0.50316(10) 0.79763(17) 0.0349(6) Uani 1 1 d . . . F39A F 0.31675(13) 0.50916(11) 0.73530(19) 0.0393(6) Uani 1 1 d . . . F39B F 0.36086(15) 0.53078(11) 0.86850(17) 0.0429(7) Uani 1 1 d . . . F39C F 0.37326(13) 0.44571(10) 0.81155(16) 0.0347(6) Uani 1 1 d . . . F40A F 0.34825(13) 0.52193(10) 0.54525(16) 0.0341(6) Uani 1 1 d . . . F40B F 0.42967(13) 0.51785(10) 0.44264(17) 0.0348(6) Uani 1 1 d . . . F41A F 0.35685(14) 0.57686(11) 0.31989(16) 0.0388(6) Uani 1 1 d . . . F41B F 0.28083(13) 0.59862(11) 0.42300(18) 0.0384(6) Uani 1 1 d . . . F41C F 0.29649(14) 0.51003(11) 0.38154(17) 0.0392(6) Uani 1 1 d . . . F42A F 0.61716(13) 0.52785(10) 0.78261(17) 0.0338(6) Uani 1 1 d . . . F42B F 0.69833(12) 0.59097(11) 0.77505(17) 0.0346(6) Uani 1 1 d . . . F43A F 0.66795(17) 0.62399(12) 0.95621(19) 0.0525(8) Uani 1 1 d . . . F43B F 0.69558(14) 0.53484(11) 0.93594(18) 0.0433(7) Uani 1 1 d . . . F43C F 0.59132(16) 0.55759(14) 0.96148(19) 0.0520(8) Uani 1 1 d . . . F44A F 0.65930(14) 0.61597(14) 0.34262(18) 0.0511(8) Uani 1 1 d . . . F44B F 0.72089(16) 0.69327(13) 0.3424(2) 0.0539(8) Uani 1 1 d . . . F45A F 0.78828(14) 0.59524(12) 0.38006(19) 0.0424(6) Uani 1 1 d . . . F45B F 0.72850(17) 0.58203(15) 0.5014(2) 0.0652(10) Uani 1 1 d . . . F45C F 0.78990(15) 0.65775(16) 0.4891(2) 0.0664(10) Uani 1 1 d . . . C1 C 0.4443(2) 0.58635(16) 0.7199(2) 0.0226(8) Uani 1 1 d . . . C2 C 0.5022(2) 0.59671(15) 0.6497(2) 0.0220(8) Uani 1 1 d . . . C3 C 0.48466(19) 0.60079(16) 0.5554(2) 0.0218(7) Uani 1 1 d . . . C4 C 0.4119(2) 0.60885(17) 0.5175(3) 0.0262(8) Uani 1 1 d . . . C5 C 0.36693(19) 0.63479(16) 0.5944(2) 0.0222(8) Uani 1 1 d . . . C6 C 0.3805(2) 0.61862(16) 0.6857(2) 0.0226(8) Uani 1 1 d . . . C7 C 0.3531(2) 0.65170(16) 0.7625(3) 0.0239(8) Uani 1 1 d . . . C8 C 0.4011(2) 0.65119(16) 0.8387(2) 0.0240(8) Uani 1 1 d . . . C9 C 0.4591(2) 0.61861(16) 0.8113(2) 0.0220(8) Uani 1 1 d . . . C10 C 0.5224(2) 0.63622(16) 0.8392(2) 0.0227(8) Uani 1 1 d . . . C11 C 0.5866(2) 0.62792(17) 0.7807(2) 0.0237(8) Uani 1 1 d . . . C12 C 0.5671(2) 0.61649(16) 0.6782(2) 0.0230(8) Uani 1 1 d . . . C13 C 0.61206(19) 0.63901(17) 0.6115(2) 0.0225(8) Uani 1 1 d . . . C14 C 0.59633(19) 0.63828(15) 0.5164(2) 0.0201(7) Uani 1 1 d . . . C15 C 0.5321(2) 0.62168(16) 0.4897(2) 0.0230(8) Uani 1 1 d . . . C16 C 0.4960(2) 0.65228(17) 0.4155(2) 0.0245(8) Uani 1 1 d . . . C17 C 0.4255(2) 0.65176(17) 0.4386(2) 0.0248(8) Uani 1 1 d . . . C18 C 0.3872(2) 0.69990(17) 0.4242(2) 0.0237(8) Uani 1 1 d . . . C19 C 0.33751(19) 0.71953(17) 0.4930(2) 0.0231(8) Uani 1 1 d . . . C20 C 0.32733(19) 0.68695(16) 0.5767(2) 0.0228(8) Uani 1 1 d . . . C21 C 0.30195(18) 0.71845(17) 0.6532(3) 0.0227(8) Uani 1 1 d . . . C22 C 0.31308(19) 0.69976(16) 0.7468(3) 0.0229(8) Uani 1 1 d . . . C23 C 0.3185(3) 0.7500 0.8060(4) 0.0233(11) Uani 1 2 d S . . C24 C 0.3649(3) 0.7500 0.8795(3) 0.0239(11) Uani 1 2 d S . . C25 C 0.4064(2) 0.69938(16) 0.8970(2) 0.0244(8) Uani 1 1 d . . . C26 C 0.4722(2) 0.71854(16) 0.9244(2) 0.0240(8) Uani 1 1 d . . . C27 C 0.5283(2) 0.68820(16) 0.8939(2) 0.0218(8) Uani 1 1 d . . . C28 C 0.5872(2) 0.71932(16) 0.8615(2) 0.0229(8) Uani 1 1 d . . . C29 C 0.6192(2) 0.68912(17) 0.7901(3) 0.0239(8) Uani 1 1 d . . . C30 C 0.65127(19) 0.71870(17) 0.7161(2) 0.0240(8) Uani 1 1 d . . . C31 C 0.65634(19) 0.68993(16) 0.6286(2) 0.0226(8) Uani 1 1 d . . . C32 C 0.66651(18) 0.71951(16) 0.5449(2) 0.0222(8) Uani 1 1 d . . . C33 C 0.63922(19) 0.68317(16) 0.4633(2) 0.0223(8) Uani 1 1 d . . . C34 C 0.5920(2) 0.72077(17) 0.4051(2) 0.0227(8) Uani 1 1 d . . . C35 C 0.5255(2) 0.70037(17) 0.3743(2) 0.0248(8) Uani 1 1 d . . . C36 C 0.4850(3) 0.7500 0.3553(3) 0.0254(11) Uani 1 2 d S . . C37 C 0.4158(3) 0.7500 0.3815(3) 0.0257(12) Uani 1 2 d S . . C38 C 0.4363(2) 0.52022(17) 0.7408(3) 0.0271(8) Uani 1 1 d . . . C39 C 0.3702(2) 0.50071(18) 0.7908(3) 0.0281(9) Uani 1 1 d . . . C40 C 0.3804(2) 0.55134(17) 0.4772(3) 0.0278(8) Uani 1 1 d . . . C41 C 0.3271(2) 0.55961(18) 0.3986(3) 0.0304(9) Uani 1 1 d . . . C42 C 0.6368(2) 0.58012(17) 0.8135(3) 0.0272(8) Uani 1 1 d . . . C43 C 0.6488(2) 0.57401(19) 0.9192(3) 0.0346(10) Uani 1 1 d . . . C44 C 0.6925(2) 0.65394(18) 0.3983(3) 0.0289(9) Uani 1 1 d . . . C45 C 0.7505(2) 0.62106(19) 0.4443(3) 0.0340(9) Uani 1 1 d . . . C46 C 0.4277(6) 0.7500 0.1448(5) 0.085(4) Uani 1 2 d S . . C47 C 0.435(2) 0.6910(14) 0.1473(11) 0.175(19) Uani 0.50 1 d P . . C48 C 0.4909(11) 0.6575(11) 0.1437(7) 0.217(13) Uani 1 1 d . . . C49 C 0.5563(13) 0.7033(9) 0.1413(10) 0.095(7) Uani 0.50 1 d P . . C50 C 0.5490(7) 0.7500 0.1396(7) 0.114(7) Uani 1 2 d S . . C51 C 0.4808(12) 0.7084(8) 0.1421(7) 0.078(6) Uani 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F38A 0.0405(14) 0.0239(11) 0.0277(11) -0.0060(9) 0.0067(10) -0.0028(10) F38B 0.0434(15) 0.0269(12) 0.0344(12) 0.0067(10) -0.0104(11) 0.0001(11) F39A 0.0307(14) 0.0418(14) 0.0455(15) 0.0096(12) 0.0029(11) -0.0043(11) F39B 0.0644(18) 0.0339(14) 0.0303(12) -0.0054(11) 0.0198(12) -0.0126(13) F39C 0.0491(15) 0.0238(12) 0.0312(12) 0.0046(10) 0.0034(11) -0.0081(11) F40A 0.0431(15) 0.0324(13) 0.0267(11) 0.0005(10) -0.0009(10) -0.0119(11) F40B 0.0375(14) 0.0292(12) 0.0375(13) -0.0109(10) -0.0031(11) 0.0009(10) F41A 0.0514(16) 0.0425(15) 0.0224(11) -0.0032(10) -0.0001(11) -0.0081(12) F41B 0.0335(14) 0.0429(15) 0.0390(13) -0.0079(11) -0.0063(11) 0.0046(12) F41C 0.0455(15) 0.0369(14) 0.0353(13) -0.0074(11) -0.0079(11) -0.0111(12) F42A 0.0426(14) 0.0233(12) 0.0354(13) 0.0010(10) -0.0089(11) 0.0007(10) F42B 0.0272(13) 0.0362(13) 0.0405(13) 0.0045(11) 0.0012(10) 0.0040(10) F43A 0.083(2) 0.0365(15) 0.0381(14) -0.0058(12) -0.0318(15) 0.0173(14) F43B 0.0518(16) 0.0377(14) 0.0405(14) 0.0042(12) -0.0142(13) 0.0153(12) F43C 0.0570(18) 0.0661(19) 0.0330(13) 0.0202(14) 0.0041(13) 0.0151(15) F44A 0.0391(15) 0.077(2) 0.0376(14) -0.0375(14) -0.0055(12) 0.0087(14) F44B 0.0609(19) 0.0489(16) 0.0520(16) 0.0196(14) 0.0390(15) 0.0158(14) F45A 0.0408(15) 0.0428(15) 0.0434(14) -0.0100(12) 0.0122(12) 0.0113(12) F45B 0.062(2) 0.068(2) 0.066(2) 0.0323(17) 0.0282(17) 0.0303(17) F45C 0.0371(16) 0.084(2) 0.078(2) -0.0489(19) -0.0164(15) 0.0135(16) C1 0.027(2) 0.0231(18) 0.0174(16) 0.0003(14) 0.0029(14) -0.0019(15) C2 0.031(2) 0.0155(17) 0.0198(16) -0.0006(13) 0.0059(15) 0.0016(15) C3 0.0248(19) 0.0195(17) 0.0211(17) -0.0047(14) 0.0007(15) -0.0023(15) C4 0.029(2) 0.029(2) 0.0209(17) -0.0040(15) 0.0014(15) -0.0012(16) C5 0.0215(19) 0.0233(18) 0.0219(17) -0.0041(14) 0.0010(14) -0.0036(15) C6 0.028(2) 0.0188(18) 0.0206(17) -0.0003(14) 0.0053(15) -0.0032(15) C7 0.028(2) 0.0224(19) 0.0212(17) 0.0021(14) 0.0072(15) -0.0042(15) C8 0.031(2) 0.0229(19) 0.0180(16) 0.0042(14) 0.0050(15) -0.0052(16) C9 0.031(2) 0.0193(17) 0.0155(16) 0.0016(14) 0.0035(15) 0.0005(15) C10 0.029(2) 0.0225(18) 0.0165(16) 0.0053(14) 0.0011(15) 0.0003(15) C11 0.027(2) 0.0260(19) 0.0177(16) 0.0032(14) -0.0002(15) 0.0021(16) C12 0.027(2) 0.0222(18) 0.0195(17) -0.0009(14) -0.0011(15) 0.0032(15) C13 0.0201(19) 0.0272(19) 0.0203(17) 0.0010(14) -0.0001(14) 0.0031(15) C14 0.0245(19) 0.0203(17) 0.0154(15) -0.0022(13) 0.0042(14) 0.0038(14) C15 0.029(2) 0.0240(18) 0.0160(16) -0.0064(14) 0.0035(15) -0.0011(15) C16 0.030(2) 0.029(2) 0.0141(15) -0.0056(14) -0.0007(14) 0.0017(16) C17 0.032(2) 0.028(2) 0.0139(16) -0.0060(14) -0.0014(15) -0.0043(16) C18 0.029(2) 0.029(2) 0.0135(15) -0.0056(14) -0.0020(14) -0.0024(16) C19 0.0221(19) 0.0285(19) 0.0188(16) -0.0024(14) -0.0042(14) -0.0023(16) C20 0.0215(19) 0.0254(19) 0.0215(17) -0.0011(14) 0.0006(14) -0.0041(15) C21 0.0166(18) 0.029(2) 0.0224(17) 0.0004(15) 0.0020(14) -0.0031(15) C22 0.0202(19) 0.027(2) 0.0216(17) 0.0005(15) 0.0075(14) -0.0048(15) C23 0.021(3) 0.026(3) 0.023(2) 0.000 0.010(2) 0.000 C24 0.030(3) 0.028(3) 0.013(2) 0.000 0.012(2) 0.000 C25 0.034(2) 0.025(2) 0.0141(15) 0.0043(14) 0.0082(15) 0.0004(16) C26 0.036(2) 0.025(2) 0.0117(15) 0.0029(14) 0.0005(15) -0.0016(16) C27 0.030(2) 0.0216(17) 0.0134(15) 0.0039(13) -0.0025(14) 0.0021(15) C28 0.028(2) 0.0253(19) 0.0153(16) 0.0048(14) -0.0084(15) -0.0005(16) C29 0.0237(19) 0.0235(18) 0.0246(18) 0.0032(15) -0.0046(15) 0.0036(15) C30 0.0220(19) 0.029(2) 0.0209(17) 0.0017(15) -0.0074(15) 0.0004(15) C31 0.0206(19) 0.0240(18) 0.0233(17) -0.0013(15) -0.0002(15) 0.0056(15) C32 0.0177(18) 0.0274(19) 0.0214(17) 0.0001(15) 0.0007(14) 0.0009(15) C33 0.0251(19) 0.0233(18) 0.0186(16) -0.0022(14) 0.0019(14) -0.0003(15) C34 0.0249(19) 0.0288(19) 0.0144(15) -0.0004(14) 0.0049(14) 0.0005(16) C35 0.028(2) 0.031(2) 0.0148(16) -0.0057(14) 0.0021(15) -0.0001(16) C36 0.034(3) 0.032(3) 0.010(2) 0.000 -0.002(2) 0.000 C37 0.031(3) 0.033(3) 0.013(2) 0.000 -0.004(2) 0.000 C38 0.034(2) 0.0240(19) 0.0230(18) 0.0006(15) 0.0017(16) 0.0007(16) C39 0.033(2) 0.029(2) 0.0227(18) -0.0004(16) 0.0015(16) -0.0008(17) C40 0.032(2) 0.028(2) 0.0236(18) -0.0025(16) 0.0013(16) -0.0017(17) C41 0.034(2) 0.030(2) 0.0272(19) -0.0054(16) 0.0006(17) -0.0023(18) C42 0.033(2) 0.025(2) 0.0236(18) 0.0000(15) -0.0030(16) 0.0017(16) C43 0.044(3) 0.032(2) 0.028(2) 0.0065(17) -0.0057(19) 0.0087(19) C44 0.033(2) 0.030(2) 0.0237(18) -0.0037(16) 0.0054(17) 0.0007(17) C45 0.036(2) 0.032(2) 0.034(2) -0.0047(18) 0.0055(19) 0.0032(18) C46 0.098(8) 0.138(11) 0.018(4) 0.000 -0.009(4) 0.000 C47 0.31(4) 0.20(3) 0.017(6) 0.014(10) -0.029(13) -0.21(3) C48 0.28(2) 0.34(3) 0.029(4) 0.019(9) 0.016(8) 0.18(2) C49 0.149(19) 0.106(15) 0.030(7) 0.006(8) 0.001(9) -0.023(15) C50 0.072(9) 0.24(2) 0.024(5) 0.000 -0.008(5) 0.000 C51 0.139(16) 0.085(10) 0.011(4) -0.002(6) -0.008(7) 0.065(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F38A C38 1.346(4) . ? F38B C38 1.351(5) . ? F39A C39 1.334(5) . ? F39B C39 1.324(5) . ? F39C C39 1.306(5) . ? F40A C40 1.347(5) . ? F40B C40 1.336(5) . ? F41A C41 1.332(5) . ? F41B C41 1.328(5) . ? F41C C41 1.317(5) . ? F42A C42 1.343(5) . ? F42B C42 1.354(5) . ? F43A C43 1.325(5) . ? F43B C43 1.313(5) . ? F43C C43 1.339(6) . ? F44A C44 1.354(5) . ? F44B C44 1.334(5) . ? F45A C45 1.325(5) . ? F45B C45 1.292(5) . ? F45C C45 1.316(5) . ? C1 C9 1.534(5) . ? C1 C2 1.539(5) . ? C1 C6 1.541(6) . ? C1 C38 1.565(5) . ? C2 C3 1.397(5) . ? C2 C12 1.418(6) . ? C3 C15 1.411(5) . ? C3 C4 1.544(5) . ? C4 C17 1.527(5) . ? C4 C5 1.536(5) . ? C4 C40 1.576(5) . ? C5 C6 1.385(5) . ? C5 C20 1.458(5) . ? C6 C7 1.444(5) . ? C7 C22 1.380(5) . ? C7 C8 1.445(5) . ? C8 C25 1.396(5) . ? C8 C9 1.423(6) . ? C9 C10 1.372(6) . ? C10 C27 1.439(5) . ? C10 C11 1.529(5) . ? C11 C12 1.541(5) . ? C11 C42 1.555(5) . ? C11 C29 1.559(5) . ? C12 C13 1.402(5) . ? C13 C14 1.396(5) . ? C13 C31 1.485(5) . ? C14 C15 1.377(5) . ? C14 C33 1.539(5) . ? C15 C16 1.461(5) . ? C16 C35 1.386(6) . ? C16 C17 1.427(6) . ? C17 C18 1.360(6) . ? C18 C37 1.425(5) . ? C18 C19 1.462(5) . ? C19 C19 1.408(8) 7_575 ? C19 C20 1.429(5) . ? C20 C21 1.408(5) . ? C21 C22 1.425(5) . ? C21 C21 1.458(8) 7_575 ? C22 C23 1.442(5) . ? C23 C24 1.394(8) . ? C23 C22 1.442(5) 7_575 ? C24 C25 1.449(5) 7_575 ? C24 C25 1.449(5) . ? C25 C26 1.425(6) . ? C26 C27 1.379(5) . ? C26 C26 1.454(8) 7_575 ? C27 C28 1.442(5) . ? C28 C29 1.388(5) . ? C28 C28 1.418(8) 7_575 ? C29 C30 1.411(5) . ? C30 C31 1.422(5) . ? C30 C30 1.447(8) 7_575 ? C31 C32 1.394(5) . ? C32 C32 1.409(7) 7_575 ? C32 C33 1.536(5) . ? C33 C34 1.522(5) . ? C33 C44 1.557(5) . ? C34 C34 1.351(8) 7_575 ? C34 C35 1.461(6) . ? C35 C36 1.423(5) . ? C36 C37 1.415(8) . ? C36 C35 1.423(5) 7_575 ? C37 C18 1.425(5) 7_575 ? C38 C39 1.553(6) . ? C40 C41 1.552(6) . ? C42 C43 1.539(6) . ? C44 C45 1.522(6) . ? C46 C47 1.37(4) . ? C46 C47 1.37(4) 7_575 ? C46 C51 1.422(17) 7_575 ? C46 C51 1.422(17) . ? C47 C51 0.99(3) . ? C47 C48 1.35(5) . ? C48 C51 1.19(3) . ? C48 C49 1.67(3) . ? C49 C50 1.09(2) . ? C49 C51 1.49(3) . ? C50 C49 1.09(2) 7_575 ? C50 C51 1.65(3) 7_575 ? C50 C51 1.65(3) . ? C51 C51 1.92(4) 7_575 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C9 C1 C2 110.0(3) . . ? C9 C1 C6 101.0(3) . . ? C2 C1 C6 108.7(3) . . ? C9 C1 C38 109.3(3) . . ? C2 C1 C38 110.6(3) . . ? C6 C1 C38 116.8(3) . . ? C3 C2 C12 118.6(3) . . ? C3 C2 C1 117.3(3) . . ? C12 C2 C1 122.0(3) . . ? C2 C3 C15 120.3(3) . . ? C2 C3 C4 125.3(3) . . ? C15 C3 C4 109.8(3) . . ? C17 C4 C5 112.3(3) . . ? C17 C4 C3 100.1(3) . . ? C5 C4 C3 109.3(3) . . ? C17 C4 C40 110.2(3) . . ? C5 C4 C40 111.4(3) . . ? C3 C4 C40 113.1(3) . . ? C6 C5 C20 119.4(3) . . ? C6 C5 C4 117.4(3) . . ? C20 C5 C4 120.4(3) . . ? C5 C6 C7 120.2(3) . . ? C5 C6 C1 126.1(3) . . ? C7 C6 C1 108.6(3) . . ? C22 C7 C6 121.1(3) . . ? C22 C7 C8 120.2(3) . . ? C6 C7 C8 109.0(3) . . ? C25 C8 C9 121.8(4) . . ? C25 C8 C7 119.7(4) . . ? C9 C8 C7 108.7(3) . . ? C10 C9 C8 119.5(3) . . ? C10 C9 C1 124.4(3) . . ? C8 C9 C1 109.9(3) . . ? C9 C10 C27 118.7(3) . . ? C9 C10 C11 123.7(3) . . ? C27 C10 C11 109.6(3) . . ? C10 C11 C12 109.7(3) . . ? C10 C11 C42 116.7(3) . . ? C12 C11 C42 109.0(3) . . ? C10 C11 C29 100.3(3) . . ? C12 C11 C29 109.9(3) . . ? C42 C11 C29 110.9(3) . . ? C13 C12 C2 119.6(3) . . ? C13 C12 C11 115.4(3) . . ? C2 C12 C11 123.6(3) . . ? C14 C13 C12 121.3(3) . . ? C14 C13 C31 107.5(3) . . ? C12 C13 C31 123.5(3) . . ? C15 C14 C13 118.6(3) . . ? C15 C14 C33 123.7(3) . . ? C13 C14 C33 110.6(3) . . ? C14 C15 C3 121.2(3) . . ? C14 C15 C16 121.0(3) . . ? C3 C15 C16 109.2(3) . . ? C35 C16 C17 120.9(4) . . ? C35 C16 C15 119.6(4) . . ? C17 C16 C15 107.5(3) . . ? C18 C17 C16 119.8(4) . . ? C18 C17 C4 123.1(3) . . ? C16 C17 C4 110.4(3) . . ? C17 C18 C37 120.7(4) . . ? C17 C18 C19 121.5(3) . . ? C37 C18 C19 107.6(3) . . ? C19 C19 C20 121.8(2) 7_575 . ? C19 C19 C18 108.1(2) 7_575 . ? C20 C19 C18 119.7(3) . . ? C21 C20 C19 115.5(3) . . ? C21 C20 C5 118.8(3) . . ? C19 C20 C5 120.5(3) . . ? C20 C21 C22 121.4(3) . . ? C20 C21 C21 121.1(2) . 7_575 ? C22 C21 C21 107.6(2) . 7_575 ? C7 C22 C21 119.0(3) . . ? C7 C22 C23 120.6(4) . . ? C21 C22 C23 108.7(3) . . ? C24 C23 C22 119.6(3) . . ? C24 C23 C22 119.6(3) . 7_575 ? C22 C23 C22 107.3(5) . 7_575 ? C23 C24 C25 120.0(3) . 7_575 ? C23 C24 C25 120.0(3) . . ? C25 C24 C25 107.7(5) 7_575 . ? C8 C25 C26 118.7(4) . . ? C8 C25 C24 119.9(4) . . ? C26 C25 C24 108.1(3) . . ? C27 C26 C25 118.9(3) . . ? C27 C26 C26 120.5(2) . 7_575 ? C25 C26 C26 108.1(2) . 7_575 ? C26 C27 C10 122.1(4) . . ? C26 C27 C28 119.5(3) . . ? C10 C27 C28 107.8(3) . . ? C29 C28 C28 120.2(2) . 7_575 ? C29 C28 C27 110.5(3) . . ? C28 C28 C27 119.9(2) 7_575 . ? C28 C29 C30 120.8(4) . . ? C28 C29 C11 109.5(3) . . ? C30 C29 C11 124.0(3) . . ? C29 C30 C31 117.8(4) . . ? C29 C30 C30 119.0(2) . 7_575 ? C31 C30 C30 117.9(2) . 7_575 ? C32 C31 C30 122.6(3) . . ? C32 C31 C13 109.3(3) . . ? C30 C31 C13 118.3(3) . . ? C31 C32 C32 119.4(2) . 7_575 ? C31 C32 C33 109.6(3) . . ? C32 C32 C33 123.1(2) 7_575 . ? C34 C33 C32 108.6(3) . . ? C34 C33 C14 108.7(3) . . ? C32 C33 C14 100.7(3) . . ? C34 C33 C44 109.3(3) . . ? C32 C33 C44 117.1(3) . . ? C14 C33 C44 111.9(3) . . ? C34 C34 C35 108.8(2) 7_575 . ? C34 C34 C33 124.8(2) 7_575 . ? C35 C34 C33 121.9(3) . . ? C16 C35 C36 119.5(4) . . ? C16 C35 C34 120.5(3) . . ? C36 C35 C34 107.5(4) . . ? C37 C36 C35 119.3(3) . . ? C37 C36 C35 119.3(3) . 7_575 ? C35 C36 C35 107.4(5) . 7_575 ? C36 C37 C18 119.6(3) . 7_575 ? C36 C37 C18 119.6(3) . . ? C18 C37 C18 108.7(5) 7_575 . ? F38A C38 F38B 106.7(3) . . ? F38A C38 C39 107.2(3) . . ? F38B C38 C39 105.0(3) . . ? F38A C38 C1 111.2(3) . . ? F38B C38 C1 109.0(3) . . ? C39 C38 C1 117.1(3) . . ? F39C C39 F39B 109.0(3) . . ? F39C C39 F39A 108.3(3) . . ? F39B C39 F39A 108.3(3) . . ? F39C C39 C38 110.4(3) . . ? F39B C39 C38 110.6(3) . . ? F39A C39 C38 110.1(3) . . ? F40B C40 F40A 108.5(3) . . ? F40B C40 C41 107.1(3) . . ? F40A C40 C41 105.6(3) . . ? F40B C40 C4 109.8(3) . . ? F40A C40 C4 110.2(3) . . ? C41 C40 C4 115.4(3) . . ? F41C C41 F41B 109.0(3) . . ? F41C C41 F41A 107.8(3) . . ? F41B C41 F41A 108.8(3) . . ? F41C C41 C40 109.7(3) . . ? F41B C41 C40 110.9(3) . . ? F41A C41 C40 110.6(3) . . ? F42A C42 F42B 106.9(3) . . ? F42A C42 C43 106.6(3) . . ? F42B C42 C43 106.2(3) . . ? F42A C42 C11 110.8(3) . . ? F42B C42 C11 108.3(3) . . ? C43 C42 C11 117.4(3) . . ? F43B C43 F43A 109.2(4) . . ? F43B C43 F43C 108.4(3) . . ? F43A C43 F43C 107.9(4) . . ? F43B C43 C42 110.5(4) . . ? F43A C43 C42 110.9(3) . . ? F43C C43 C42 109.9(4) . . ? F44B C44 F44A 106.9(3) . . ? F44B C44 C45 106.6(4) . . ? F44A C44 C45 107.1(3) . . ? F44B C44 C33 110.2(3) . . ? F44A C44 C33 107.9(3) . . ? C45 C44 C33 117.6(3) . . ? F45B C45 F45C 109.8(4) . . ? F45B C45 F45A 108.3(4) . . ? F45C C45 F45A 107.3(4) . . ? F45B C45 C44 111.8(4) . . ? F45C C45 C44 109.4(4) . . ? F45A C45 C44 110.2(3) . . ? C47 C46 C47 167(3) . 7_575 ? C47 C46 C51 126(2) . 7_575 ? C47 C46 C51 41.4(17) 7_575 7_575 ? C47 C46 C51 41.4(17) . . ? C47 C46 C51 126(2) 7_575 . ? C51 C46 C51 85(2) 7_575 . ? C51 C47 C48 59(3) . . ? C51 C47 C46 72.1(16) . . ? C48 C47 C46 131(2) . . ? C51 C48 C47 45.4(12) . . ? C51 C48 C49 60(2) . . ? C47 C48 C49 105(2) . . ? C50 C49 C51 78(2) . . ? C50 C49 C48 122(2) . . ? C51 C49 C48 43.9(11) . . ? C49 C50 C49 165(3) 7_575 . ? C49 C50 C51 61.9(16) 7_575 7_575 ? C49 C50 C51 133(2) . 7_575 ? C49 C50 C51 133(2) 7_575 . ? C49 C50 C51 61.9(16) . . ? C51 C50 C51 71.2(11) 7_575 . ? C47 C51 C48 76(3) . . ? C47 C51 C46 66(3) . . ? C48 C51 C46 142(3) . . ? C47 C51 C49 151(3) . . ? C48 C51 C49 76.0(17) . . ? C46 C51 C49 142(2) . . ? C47 C51 C50 168(3) . . ? C48 C51 C50 116(2) . . ? C46 C51 C50 101.8(12) . . ? C49 C51 C50 40.1(11) . . ? C47 C51 C51 114(3) . 7_575 ? C48 C51 C51 170.4(19) . 7_575 ? C46 C51 C51 47.4(11) . 7_575 ? C49 C51 C51 94.5(12) . 7_575 ? C50 C51 C51 54.4(6) . 7_575 ? _diffrn_measured_fraction_theta_max 0.925 _diffrn_reflns_theta_full 36.00 _diffrn_measured_fraction_theta_full 0.964 _refine_diff_density_max 0.662 _refine_diff_density_min -0.584 _refine_diff_density_rms 0.107 # Attachment '705090.CIF' data_9p1p6 _database_code_depnum_ccdc_archive 'CCDC 705090' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C86 F40' _chemical_formula_weight 1792.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 47.1042(2) _cell_length_b 14.10420(10) _cell_length_c 18.13360(10) _cell_angle_alpha 90.00 _cell_angle_beta 104.4382(2) _cell_angle_gamma 90.00 _cell_volume 11666.88(12) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 61000 _cell_measurement_theta_min 4 _cell_measurement_theta_max 35 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.041 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7008 _exptl_absorpt_coefficient_mu 0.504 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90500 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL14.1, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 81323 _diffrn_reflns_av_R_equivalents 0.0357 _diffrn_reflns_av_sigmaI/netI 0.0212 _diffrn_reflns_limit_h_min -60 _diffrn_reflns_limit_h_max 61 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.69 _diffrn_reflns_theta_max 36.98 _reflns_number_total 12561 _reflns_number_gt 10825 _reflns_threshold_expression >2sigma(I) _computing_data_collection DENZO _computing_cell_refinement HKL2000 _computing_data_reduction HKL2000 _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+30.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12561 _refine_ls_number_parameters 1244 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0585 _refine_ls_R_factor_gt 0.0545 _refine_ls_wR_factor_ref 0.1363 _refine_ls_wR_factor_gt 0.1337 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.045 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group F71A F 0.91614(3) 0.75886(10) 0.55020(7) 0.0338(3) Uani 1 1 d . . . F71B F 0.94572(3) 0.85718(10) 0.51437(7) 0.0341(3) Uani 1 1 d . . . F72A F 0.94281(3) 0.61006(11) 0.50189(10) 0.0476(4) Uani 1 1 d . . . F72B F 0.97201(3) 0.70256(13) 0.46260(10) 0.0522(4) Uani 1 1 d . . . F72C F 0.97202(3) 0.70089(14) 0.58119(9) 0.0537(4) Uani 1 1 d . . . F73A F 0.88348(3) 0.60376(9) 0.51903(7) 0.0313(3) Uani 1 1 d . . . F73B F 0.83851(3) 0.55806(9) 0.47584(8) 0.0335(3) Uani 1 1 d . . . F74A F 0.86674(3) 0.74965(10) 0.59315(8) 0.0374(3) Uani 1 1 d . . . F74B F 0.82140(3) 0.72123(13) 0.54330(8) 0.0475(4) Uani 1 1 d . . . F74C F 0.84779(4) 0.61875(11) 0.61663(8) 0.0442(4) Uani 1 1 d . . . F75A F 0.92928(10) 0.5295(4) 0.0942(3) 0.0623(14) Uani 0.702(3) 1 d P . . F75B F 0.91430(7) 0.4502(2) 0.17974(18) 0.0526(7) Uani 0.702(3) 1 d P . . F75C F 0.9402(2) 0.5293(8) 0.1150(6) 0.050(3) Uani 0.298(3) 1 d P . . F75D F 0.9638(2) 0.5653(6) 0.2285(5) 0.0421(19) Uani 0.298(3) 1 d P . . F76A F 0.97405(7) 0.6034(3) 0.1981(3) 0.0964(14) Uani 0.702(3) 1 d P . . F76B F 0.96048(7) 0.5328(3) 0.2873(2) 0.0997(16) Uani 0.702(3) 1 d P . . F76C F 0.97258(6) 0.4501(2) 0.2027(2) 0.0847(11) Uani 0.702(3) 1 d P . . F76D F 0.93681(12) 0.4383(4) 0.2900(3) 0.0432(14) Uani 0.298(3) 1 d P . . F76E F 0.95217(13) 0.3779(3) 0.1982(3) 0.0454(14) Uani 0.298(3) 1 d P . . F76F F 0.90590(15) 0.4057(4) 0.1832(4) 0.0491(17) Uani 0.298(3) 1 d P . . F77A F 0.94545(4) 1.12870(12) 0.17798(8) 0.0477(4) Uani 1 1 d . . . F77B F 0.91611(3) 1.19564(10) 0.23723(10) 0.0474(4) Uani 1 1 d . . . F78A F 0.95204(3) 1.12610(13) 0.37311(8) 0.0462(4) Uani 1 1 d . . . F78B F 0.97233(3) 1.21929(11) 0.30724(9) 0.0464(4) Uani 1 1 d . . . F78C F 0.98070(3) 1.07014(12) 0.30863(9) 0.0462(4) Uani 1 1 d . . . F79A F 0.91339(6) 0.79135(18) -0.05359(11) 0.0867(8) Uani 1 1 d . . . F79B F 0.92196(4) 0.64562(19) -0.01179(10) 0.0738(6) Uani 1 1 d . . . F80A F 0.86581(4) 0.59959(11) -0.08390(8) 0.0506(4) Uani 1 1 d . . . F80B F 0.85736(5) 0.74255(13) -0.12148(9) 0.0677(6) Uani 1 1 d . . . F80C F 0.89051(5) 0.66065(17) -0.15568(10) 0.0747(7) Uani 1 1 d . . . F81A F 0.97021(4) 0.75462(14) 0.05581(10) 0.0574(5) Uani 1 1 d . . . F81B F 0.99071(4) 0.79893(17) 0.17009(10) 0.0653(5) Uani 1 1 d . . . F82A F 0.94437(4) 0.92706(12) 0.02407(8) 0.0460(4) Uani 1 1 d . . . F82B F 0.96722(4) 0.97728(13) 0.13651(9) 0.0512(4) Uani 1 1 d . . . F82C F 1.00068(4) 0.87158(15) 0.07513(11) 0.0627(5) Uani 1 1 d . . . F83A F 0.71067(3) 0.74093(13) 0.15919(9) 0.0501(4) Uani 1 1 d . . . F83B F 0.70697(3) 0.89307(15) 0.13835(12) 0.0673(6) Uani 1 1 d . . . F84A F 0.71418(3) 0.76560(11) 0.30576(9) 0.0445(4) Uani 1 1 d . . . F84B F 0.71885(3) 0.91618(11) 0.29901(12) 0.0585(5) Uani 1 1 d . . . F84C F 0.67875(3) 0.84925(14) 0.24002(11) 0.0587(5) Uani 1 1 d . . . F85A F 0.75771(4) 0.98480(14) -0.04399(10) 0.0624(5) Uani 1 1 d . . . F85B F 0.72704(10) 0.9799(3) 0.0294(3) 0.0499(11) Uani 0.702(3) 1 d P . . F85C F 0.7233(2) 1.0042(8) 0.0541(6) 0.046(2) Uani 0.298(3) 1 d P . . F86A F 0.74636(4) 1.14449(13) 0.09068(9) 0.0545(4) Uani 1 1 d . . . F86B F 0.73129(5) 1.1493(2) -0.03026(15) 0.0482(6) Uani 0.702(3) 1 d P . . F86C F 0.77700(5) 1.15847(18) 0.02479(19) 0.0547(8) Uani 0.702(3) 1 d P . . F86D F 0.77203(13) 1.1170(5) -0.0295(4) 0.0520(15) Uani 0.298(3) 1 d P . . F86E F 0.72556(13) 1.0985(5) -0.0656(3) 0.0508(16) Uani 0.298(3) 1 d P . . C1 C 0.91067(4) 0.78149(14) 0.41686(11) 0.0232(4) Uani 1 1 d . . . C2 C 0.88496(4) 0.84589(14) 0.42071(10) 0.0217(4) Uani 1 1 d . . . C3 C 0.85978(4) 0.80470(14) 0.43150(11) 0.0225(4) Uani 1 1 d . . . C4 C 0.85226(5) 0.69719(14) 0.42094(12) 0.0242(4) Uani 1 1 d . . . C5 C 0.87051(5) 0.65349(14) 0.37041(12) 0.0245(4) Uani 1 1 d . . . C6 C 0.89833(5) 0.68766(14) 0.37646(12) 0.0248(4) Uani 1 1 d . . . C7 C 0.91397(5) 0.66613(15) 0.32032(13) 0.0283(4) Uani 1 1 d . . . C8 C 0.93245(5) 0.74642(16) 0.31211(12) 0.0269(4) Uani 1 1 d . . . C9 C 0.92794(4) 0.81870(15) 0.36126(11) 0.0237(4) Uani 1 1 d . . . C10 C 0.92659(4) 0.91155(15) 0.33639(11) 0.0237(4) Uani 1 1 d . . . C11 C 0.90373(4) 0.97396(14) 0.34983(11) 0.0230(4) Uani 1 1 d . . . C12 C 0.88380(4) 0.94306(14) 0.39264(11) 0.0226(4) Uani 1 1 d . . . C13 C 0.85709(5) 0.99259(14) 0.37849(11) 0.0246(4) Uani 1 1 d . . . C14 C 0.83144(5) 0.95029(15) 0.39278(12) 0.0251(4) Uani 1 1 d . . . C15 C 0.83276(4) 0.85672(15) 0.41652(11) 0.0236(4) Uani 1 1 d . . . C16 C 0.80842(4) 0.79437(15) 0.38591(12) 0.0251(4) Uani 1 1 d . . . C17 C 0.81957(5) 0.70288(14) 0.37946(12) 0.0246(4) Uani 1 1 d . . . C18 C 0.80712(5) 0.64958(15) 0.31623(12) 0.0271(4) Uani 1 1 d . . . C19 C 0.82557(5) 0.59717(15) 0.27669(13) 0.0292(4) Uani 1 1 d . . . C20 C 0.85650(5) 0.59832(14) 0.30375(12) 0.0276(4) Uani 1 1 d . . . C21 C 0.87250(5) 0.57998(15) 0.24835(13) 0.0312(5) Uani 1 1 d . . . C22 C 0.90191(5) 0.60930(16) 0.25921(13) 0.0319(5) Uani 1 1 d . . . C23 C 0.91031(6) 0.61540(18) 0.18296(14) 0.0381(5) Uani 1 1 d . . . C24 C 0.92339(5) 0.71200(18) 0.17397(13) 0.0338(5) Uani 1 1 d . . . C25 C 0.93685(5) 0.76896(16) 0.24133(12) 0.0292(4) Uani 1 1 d . . . C26 C 0.93789(5) 0.86451(17) 0.21854(12) 0.0288(4) Uani 1 1 d . . . C27 C 0.93279(4) 0.93635(15) 0.26567(11) 0.0258(4) Uani 1 1 d . . . C28 C 0.91627(5) 1.02812(15) 0.23595(12) 0.0272(4) Uani 1 1 d . . . C29 C 0.89528(5) 1.03596(14) 0.28859(12) 0.0256(4) Uani 1 1 d . . . C30 C 0.86575(5) 1.06802(14) 0.26329(13) 0.0282(4) Uani 1 1 d . . . C31 C 0.84797(5) 1.05432(14) 0.31353(12) 0.0273(4) Uani 1 1 d . . . C32 C 0.81631(5) 1.04870(15) 0.28812(14) 0.0311(5) Uani 1 1 d . . . C33 C 0.80599(5) 0.98577(15) 0.33742(13) 0.0293(4) Uani 1 1 d . . . C34 C 0.78250(5) 0.92592(16) 0.30687(13) 0.0302(5) Uani 1 1 d . . . C35 C 0.78364(5) 0.82828(15) 0.33218(13) 0.0283(4) Uani 1 1 d . . . C36 C 0.76973(5) 0.77018(16) 0.26987(13) 0.0302(5) Uani 1 1 d . . . C37 C 0.78180(5) 0.68319(15) 0.26116(13) 0.0295(5) Uani 1 1 d . . . C38 C 0.78465(5) 0.65047(17) 0.18659(13) 0.0341(5) Uani 1 1 d . . . C39 C 0.81190(5) 0.59771(16) 0.19796(13) 0.0324(5) Uani 1 1 d . . . C40 C 0.82855(6) 0.59841(17) 0.14193(13) 0.0360(5) Uani 1 1 d . . . C41 C 0.85868(6) 0.57972(16) 0.16830(14) 0.0361(5) Uani 1 1 d . . . C42 C 0.87984(6) 0.60958(18) 0.12821(14) 0.0395(6) Uani 1 1 d . . . C43 C 0.87130(6) 0.6672(2) 0.06673(14) 0.0423(6) Uani 1 1 d . . . C44 C 0.89109(6) 0.7424(2) 0.04300(13) 0.0425(6) Uani 1 1 d . . . C45 C 0.91664(6) 0.76638(19) 0.11131(13) 0.0372(5) Uani 1 1 d . . . C46 C 0.92885(5) 0.86903(18) 0.13106(12) 0.0340(5) Uani 1 1 d . . . C47 C 0.90418(5) 0.93868(18) 0.11010(12) 0.0333(5) Uani 1 1 d . . . C48 C 0.89843(5) 1.00848(17) 0.15592(12) 0.0311(5) Uani 1 1 d . . . C49 C 0.86763(5) 1.03518(17) 0.13149(13) 0.0333(5) Uani 1 1 d . . . C50 C 0.85152(5) 1.06807(16) 0.18115(13) 0.0324(5) Uani 1 1 d . . . C51 C 0.82062(5) 1.05464(16) 0.15718(14) 0.0359(5) Uani 1 1 d . . . C52 C 0.80263(5) 1.04896(16) 0.21115(15) 0.0350(5) Uani 1 1 d . . . C53 C 0.77733(5) 0.99089(17) 0.18029(15) 0.0370(5) Uani 1 1 d . . . C54 C 0.76736(5) 0.93028(17) 0.22743(14) 0.0346(5) Uani 1 1 d . . . C55 C 0.75374(5) 0.83231(17) 0.20183(14) 0.0356(5) Uani 1 1 d . . . C56 C 0.76356(5) 0.80302(18) 0.13173(13) 0.0369(5) Uani 1 1 d . . . C57 C 0.77576(5) 0.70908(18) 0.12406(13) 0.0372(5) Uani 1 1 d . . . C58 C 0.79374(6) 0.71602(19) 0.06987(13) 0.0396(6) Uani 1 1 d . . . C59 C 0.81918(6) 0.65944(19) 0.07621(13) 0.0404(6) Uani 1 1 d . . . C60 C 0.84106(6) 0.6965(2) 0.04298(13) 0.0420(6) Uani 1 1 d . . . C61 C 0.83981(6) 0.7930(2) 0.01897(12) 0.0429(6) Uani 1 1 d . . . C62 C 0.86962(6) 0.8255(2) 0.02807(12) 0.0417(6) Uani 1 1 d . . . C63 C 0.87671(6) 0.9151(2) 0.05463(12) 0.0384(6) Uani 1 1 d . . . C64 C 0.85448(6) 0.97771(19) 0.06812(12) 0.0377(6) Uani 1 1 d . . . C65 C 0.82455(6) 0.9512(2) 0.05176(13) 0.0404(6) Uani 1 1 d . . . C66 C 0.80741(6) 1.00023(19) 0.09227(14) 0.0405(6) Uani 1 1 d . . . C67 C 0.77657(6) 0.96888(19) 0.09689(15) 0.0428(6) Uani 1 1 d . . . C68 C 0.77402(6) 0.86295(19) 0.08587(14) 0.0414(6) Uani 1 1 d . . . C69 C 0.79280(6) 0.8112(2) 0.04648(13) 0.0418(6) Uani 1 1 d . . . C70 C 0.81701(6) 0.8540(2) 0.02657(13) 0.0419(6) Uani 1 1 d . . . C71 C 0.93163(5) 0.77309(16) 0.49760(12) 0.0274(4) Uani 1 1 d . . . C72 C 0.95514(5) 0.69507(19) 0.51105(14) 0.0368(5) Uani 1 1 d . . . C73 C 0.85585(5) 0.63575(15) 0.49416(12) 0.0261(4) Uani 1 1 d . . . C74 C 0.84779(5) 0.68260(16) 0.56326(12) 0.0288(4) Uani 1 1 d . . . C75 C 0.92778(15) 0.5308(5) 0.1680(4) 0.0448(16) Uani 0.702(3) 1 d P . . C75A C 0.9380(3) 0.5379(9) 0.1862(8) 0.026(3) Uani 0.298(3) 1 d P . . C76 C 0.9593(2) 0.5272(7) 0.2166(6) 0.083(3) Uani 0.702(3) 1 d P . . C76A C 0.9327(2) 0.4376(5) 0.2140(4) 0.0289(16) Uani 0.298(3) 1 d P . . C77 C 0.93443(5) 1.12120(17) 0.23943(12) 0.0314(5) Uani 1 1 d . . . C78 C 0.96036(5) 1.13476(16) 0.30880(13) 0.0300(5) Uani 1 1 d . . . C79 C 0.90152(8) 0.7144(3) -0.02922(16) 0.0567(9) Uani 1 1 d . . . C80 C 0.87828(7) 0.6773(2) -0.09872(14) 0.0486(7) Uani 1 1 d . . . C81 C 0.95469(6) 0.9003(2) 0.09740(13) 0.0401(6) Uani 1 1 d . . . C82 C 0.97934(6) 0.8298(2) 0.09957(15) 0.0494(7) Uani 1 1 d . . . C83 C 0.71996(5) 0.82691(19) 0.18930(16) 0.0425(6) Uani 1 1 d . . . C84 C 0.70768(5) 0.83920(18) 0.25932(17) 0.0423(6) Uani 1 1 d . . . C85 C 0.75381(8) 1.0122(3) 0.0293(2) 0.0313(8) Uani 0.702(3) 1 d P . . C85A C 0.74945(17) 1.0451(6) 0.0569(5) 0.0268(17) Uani 0.298(3) 1 d PU . . C86 C 0.75192(7) 1.1198(2) 0.02964(18) 0.0314(7) Uani 0.702(3) 1 d P . . C86A C 0.75081(18) 1.0593(6) -0.0253(5) 0.0351(18) Uani 0.298(3) 1 d PU . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F71A 0.0309(6) 0.0498(8) 0.0207(6) 0.0077(5) 0.0064(5) -0.0023(6) F71B 0.0344(7) 0.0388(7) 0.0253(6) 0.0022(5) 0.0002(5) -0.0085(6) F72A 0.0442(8) 0.0363(8) 0.0603(10) 0.0203(7) 0.0090(7) 0.0080(7) F72B 0.0396(8) 0.0655(11) 0.0590(10) 0.0320(8) 0.0261(7) 0.0209(8) F72C 0.0360(8) 0.0741(12) 0.0424(8) 0.0208(8) -0.0062(6) 0.0084(8) F73A 0.0307(6) 0.0335(7) 0.0304(6) 0.0106(5) 0.0093(5) 0.0086(5) F73B 0.0425(7) 0.0231(6) 0.0353(7) 0.0041(5) 0.0104(6) -0.0074(5) F74A 0.0459(8) 0.0360(7) 0.0324(7) -0.0053(6) 0.0136(6) -0.0084(6) F74B 0.0343(7) 0.0720(11) 0.0373(8) -0.0013(7) 0.0113(6) 0.0180(7) F74C 0.0681(10) 0.0359(8) 0.0360(7) 0.0107(6) 0.0271(7) -0.0001(7) F75A 0.063(3) 0.073(3) 0.062(3) -0.039(2) 0.035(2) -0.008(2) F75B 0.0505(17) 0.0417(17) 0.0651(18) -0.0189(15) 0.0137(15) 0.0048(15) F75C 0.084(8) 0.040(4) 0.032(4) 0.007(3) 0.027(4) 0.026(5) F75D 0.039(4) 0.038(4) 0.059(5) 0.018(3) 0.031(4) 0.011(3) F76A 0.0427(17) 0.084(3) 0.160(4) -0.041(3) 0.019(2) -0.0021(16) F76B 0.0607(18) 0.140(3) 0.081(2) -0.060(3) -0.0154(17) 0.051(2) F76C 0.0516(16) 0.083(2) 0.119(3) -0.053(2) 0.0189(16) 0.0201(15) F76D 0.066(3) 0.039(3) 0.030(2) 0.014(2) 0.021(2) 0.024(2) F76E 0.064(3) 0.029(3) 0.050(3) 0.004(2) 0.027(3) 0.018(2) F76F 0.050(4) 0.021(3) 0.065(4) 0.001(3) -0.008(3) -0.004(2) F77A 0.0622(10) 0.0550(9) 0.0253(7) 0.0054(6) 0.0095(6) -0.0300(8) F77B 0.0349(7) 0.0278(7) 0.0712(11) 0.0135(7) -0.0021(7) -0.0065(6) F78A 0.0424(8) 0.0709(11) 0.0265(7) -0.0109(7) 0.0107(6) -0.0229(8) F78B 0.0443(8) 0.0419(8) 0.0470(8) 0.0013(7) 0.0002(7) -0.0217(7) F78C 0.0271(7) 0.0509(9) 0.0578(9) -0.0017(7) 0.0050(6) -0.0013(6) F79A 0.1229(18) 0.1084(17) 0.0455(10) -0.0384(11) 0.0522(11) -0.0794(15) F79B 0.0585(11) 0.1249(19) 0.0419(9) -0.0321(11) 0.0202(8) -0.0032(12) F80A 0.0772(12) 0.0430(9) 0.0326(7) -0.0111(6) 0.0159(7) -0.0154(8) F80B 0.1166(17) 0.0482(10) 0.0278(8) -0.0059(7) -0.0019(9) -0.0087(11) F80C 0.1013(15) 0.0986(16) 0.0330(8) -0.0300(9) 0.0334(9) -0.0445(13) F81A 0.0528(10) 0.0702(12) 0.0552(10) -0.0146(9) 0.0248(8) -0.0098(9) F81B 0.0460(9) 0.1123(17) 0.0399(9) 0.0040(10) 0.0148(7) 0.0071(10) F82A 0.0563(9) 0.0604(10) 0.0241(6) 0.0001(6) 0.0154(6) -0.0199(8) F82B 0.0525(9) 0.0667(11) 0.0383(8) -0.0162(7) 0.0184(7) -0.0313(8) F82C 0.0506(10) 0.0885(14) 0.0588(10) -0.0111(10) 0.0323(8) -0.0212(9) F83A 0.0369(8) 0.0622(10) 0.0475(9) -0.0114(8) 0.0035(7) -0.0238(7) F83B 0.0297(8) 0.0814(13) 0.0767(12) 0.0403(11) -0.0132(8) -0.0038(8) F84A 0.0461(8) 0.0388(8) 0.0482(9) -0.0013(7) 0.0112(7) 0.0050(7) F84B 0.0342(8) 0.0359(8) 0.1009(14) -0.0220(9) 0.0085(8) 0.0018(6) F84C 0.0232(7) 0.0726(12) 0.0729(12) 0.0014(9) -0.0021(7) -0.0010(7) F85A 0.0714(12) 0.0608(12) 0.0509(10) 0.0044(8) 0.0076(9) 0.0244(10) F85B 0.030(2) 0.045(2) 0.059(3) 0.0149(16) -0.0181(16) -0.0126(15) F85C 0.022(3) 0.056(6) 0.058(6) 0.024(4) 0.004(3) 0.000(3) F86A 0.0642(11) 0.0572(10) 0.0376(8) 0.0057(7) 0.0046(7) 0.0023(8) F86B 0.0414(12) 0.0528(15) 0.0408(13) 0.0185(12) -0.0075(10) 0.0096(11) F86C 0.0316(11) 0.0450(14) 0.086(2) 0.0326(14) 0.0107(12) -0.0026(10) F86D 0.045(3) 0.064(4) 0.048(3) 0.016(3) 0.011(3) -0.007(3) F86E 0.043(3) 0.067(4) 0.037(3) 0.014(3) -0.001(2) 0.022(3) C1 0.0257(9) 0.0234(10) 0.0204(9) 0.0020(7) 0.0052(7) 0.0008(8) C2 0.0239(9) 0.0247(10) 0.0155(8) -0.0011(7) 0.0031(7) -0.0004(7) C3 0.0271(10) 0.0221(9) 0.0177(8) 0.0009(7) 0.0048(7) 0.0003(8) C4 0.0277(10) 0.0207(9) 0.0246(9) 0.0013(8) 0.0075(8) -0.0005(8) C5 0.0306(10) 0.0184(9) 0.0258(10) 0.0036(8) 0.0094(8) 0.0027(8) C6 0.0297(10) 0.0198(9) 0.0241(9) 0.0026(7) 0.0054(8) 0.0034(8) C7 0.0319(11) 0.0238(10) 0.0306(11) 0.0001(8) 0.0102(9) 0.0041(8) C8 0.0256(10) 0.0294(11) 0.0256(10) 0.0012(8) 0.0062(8) 0.0033(8) C9 0.0221(9) 0.0284(10) 0.0199(9) 0.0005(8) 0.0038(7) -0.0004(8) C10 0.0244(9) 0.0269(10) 0.0179(9) -0.0011(7) 0.0015(7) -0.0049(8) C11 0.0243(9) 0.0227(9) 0.0197(9) -0.0037(7) 0.0012(7) -0.0038(8) C12 0.0260(10) 0.0212(9) 0.0188(9) -0.0034(7) 0.0023(7) -0.0030(7) C13 0.0284(10) 0.0192(9) 0.0249(10) -0.0048(7) 0.0040(8) -0.0016(8) C14 0.0258(10) 0.0225(10) 0.0265(10) -0.0041(8) 0.0054(8) 0.0004(8) C15 0.0246(9) 0.0250(10) 0.0211(9) -0.0018(7) 0.0058(7) 0.0001(8) C16 0.0260(10) 0.0243(10) 0.0250(10) 0.0002(8) 0.0062(8) -0.0021(8) C17 0.0267(10) 0.0216(9) 0.0257(10) 0.0036(8) 0.0070(8) -0.0029(8) C18 0.0305(10) 0.0204(10) 0.0303(10) 0.0024(8) 0.0072(8) -0.0062(8) C19 0.0380(12) 0.0181(9) 0.0322(11) -0.0017(8) 0.0102(9) -0.0067(8) C20 0.0374(11) 0.0155(9) 0.0310(11) 0.0006(8) 0.0105(9) -0.0017(8) C21 0.0424(12) 0.0188(10) 0.0348(11) -0.0058(8) 0.0140(10) -0.0019(9) C22 0.0398(12) 0.0244(11) 0.0350(12) -0.0041(9) 0.0161(10) 0.0022(9) C23 0.0469(14) 0.0348(13) 0.0372(12) -0.0127(10) 0.0190(11) -0.0052(11) C24 0.0365(12) 0.0390(13) 0.0303(11) -0.0105(10) 0.0167(9) -0.0041(10) C25 0.0287(10) 0.0337(12) 0.0277(10) -0.0056(9) 0.0115(8) -0.0015(9) C26 0.0285(10) 0.0374(12) 0.0211(9) -0.0013(8) 0.0073(8) -0.0064(9) C27 0.0253(10) 0.0297(11) 0.0212(9) 0.0008(8) 0.0036(8) -0.0071(8) C28 0.0291(10) 0.0283(11) 0.0216(9) 0.0026(8) 0.0018(8) -0.0079(8) C29 0.0287(10) 0.0212(10) 0.0243(9) -0.0011(8) 0.0016(8) -0.0072(8) C30 0.0308(11) 0.0175(9) 0.0321(11) 0.0040(8) 0.0001(8) -0.0050(8) C31 0.0295(11) 0.0162(9) 0.0331(11) -0.0005(8) 0.0018(8) -0.0018(8) C32 0.0283(11) 0.0179(10) 0.0432(12) 0.0023(9) 0.0016(9) 0.0010(8) C33 0.0267(10) 0.0212(10) 0.0378(12) -0.0028(8) 0.0040(9) 0.0028(8) C34 0.0227(10) 0.0255(11) 0.0396(12) 0.0021(9) 0.0026(9) 0.0018(8) C35 0.0237(10) 0.0258(10) 0.0345(11) 0.0018(9) 0.0058(8) -0.0011(8) C36 0.0237(10) 0.0301(11) 0.0335(11) 0.0040(9) 0.0014(8) -0.0062(8) C37 0.0291(10) 0.0254(10) 0.0320(11) 0.0005(8) 0.0038(9) -0.0111(8) C38 0.0378(12) 0.0294(11) 0.0317(11) -0.0040(9) 0.0023(9) -0.0126(9) C39 0.0412(12) 0.0228(10) 0.0324(11) -0.0065(9) 0.0077(9) -0.0122(9) C40 0.0468(13) 0.0294(11) 0.0318(11) -0.0126(9) 0.0100(10) -0.0148(10) C41 0.0510(14) 0.0254(11) 0.0344(12) -0.0139(9) 0.0152(10) -0.0100(10) C42 0.0527(15) 0.0365(13) 0.0332(12) -0.0180(10) 0.0182(11) -0.0131(11) C43 0.0562(16) 0.0466(15) 0.0276(11) -0.0193(11) 0.0169(11) -0.0197(12) C44 0.0507(15) 0.0559(16) 0.0230(11) -0.0132(11) 0.0132(10) -0.0199(13) C45 0.0429(13) 0.0470(14) 0.0259(11) -0.0126(10) 0.0165(10) -0.0134(11) C46 0.0377(12) 0.0440(13) 0.0208(10) -0.0043(9) 0.0085(9) -0.0131(10) C47 0.0383(12) 0.0417(13) 0.0185(9) 0.0043(9) 0.0045(8) -0.0153(10) C48 0.0356(11) 0.0336(12) 0.0209(10) 0.0079(8) 0.0009(8) -0.0128(9) C49 0.0360(12) 0.0324(12) 0.0262(10) 0.0126(9) -0.0024(9) -0.0117(9) C50 0.0352(12) 0.0236(10) 0.0323(11) 0.0100(9) -0.0032(9) -0.0070(9) C51 0.0344(12) 0.0266(11) 0.0389(12) 0.0153(9) -0.0056(10) -0.0041(9) C52 0.0294(11) 0.0215(10) 0.0469(13) 0.0117(9) -0.0041(10) 0.0002(8) C53 0.0263(11) 0.0278(11) 0.0480(14) 0.0103(10) -0.0073(10) -0.0006(9) C54 0.0234(10) 0.0291(11) 0.0444(13) 0.0053(10) -0.0043(9) -0.0001(9) C55 0.0273(11) 0.0331(12) 0.0398(12) 0.0064(10) -0.0041(9) -0.0069(9) C56 0.0295(11) 0.0408(13) 0.0317(11) 0.0058(10) -0.0089(9) -0.0124(10) C57 0.0386(12) 0.0388(13) 0.0289(11) -0.0018(10) -0.0017(9) -0.0180(10) C58 0.0427(13) 0.0459(14) 0.0239(10) -0.0037(10) -0.0035(9) -0.0225(11) C59 0.0507(15) 0.0435(14) 0.0252(11) -0.0132(10) 0.0061(10) -0.0219(12) C60 0.0517(15) 0.0518(15) 0.0211(10) -0.0135(10) 0.0063(10) -0.0227(12) C61 0.0485(15) 0.0591(16) 0.0168(10) -0.0043(10) 0.0004(9) -0.0252(13) C62 0.0509(15) 0.0569(16) 0.0158(9) -0.0030(10) 0.0056(9) -0.0227(13) C63 0.0453(14) 0.0514(15) 0.0161(9) 0.0054(9) 0.0027(9) -0.0191(12) C64 0.0414(13) 0.0446(14) 0.0209(10) 0.0121(9) -0.0039(9) -0.0165(11) C65 0.0402(13) 0.0503(15) 0.0224(10) 0.0139(10) -0.0079(9) -0.0156(11) C66 0.0357(12) 0.0411(13) 0.0341(12) 0.0183(10) -0.0115(10) -0.0116(10) C67 0.0331(12) 0.0421(14) 0.0416(13) 0.0189(11) -0.0124(10) -0.0109(10) C68 0.0353(12) 0.0468(14) 0.0313(12) 0.0087(10) -0.0120(10) -0.0150(11) C69 0.0406(13) 0.0529(15) 0.0227(10) 0.0038(10) -0.0092(9) -0.0208(12) C70 0.0459(14) 0.0530(15) 0.0185(10) 0.0059(10) -0.0076(9) -0.0215(12) C71 0.0263(10) 0.0334(11) 0.0227(9) 0.0059(8) 0.0063(8) -0.0029(8) C72 0.0306(11) 0.0454(14) 0.0342(12) 0.0175(10) 0.0078(9) 0.0028(10) C73 0.0273(10) 0.0221(10) 0.0294(10) 0.0041(8) 0.0079(8) -0.0004(8) C74 0.0291(10) 0.0287(11) 0.0300(11) 0.0058(8) 0.0098(9) 0.0015(8) C75 0.035(4) 0.052(3) 0.050(4) -0.031(3) 0.017(3) -0.008(3) C75A 0.029(9) 0.019(4) 0.030(6) -0.008(4) 0.008(5) -0.005(5) C76 0.044(4) 0.091(7) 0.109(6) -0.057(5) 0.011(4) 0.014(4) C76A 0.039(5) 0.019(3) 0.027(4) -0.004(3) 0.006(3) 0.003(3) C77 0.0329(11) 0.0328(11) 0.0264(10) 0.0057(9) 0.0035(9) -0.0083(9) C78 0.0291(11) 0.0328(11) 0.0282(10) -0.0002(9) 0.0072(9) -0.0075(9) C79 0.072(2) 0.074(2) 0.0305(13) -0.0202(14) 0.0238(13) -0.0315(18) C80 0.076(2) 0.0461(16) 0.0265(12) -0.0087(11) 0.0183(12) -0.0180(14) C81 0.0446(13) 0.0555(16) 0.0216(10) -0.0049(10) 0.0109(9) -0.0183(12) C82 0.0431(14) 0.077(2) 0.0329(13) -0.0057(13) 0.0184(11) -0.0152(14) C83 0.0302(12) 0.0394(14) 0.0488(15) 0.0086(11) -0.0075(10) -0.0062(10) C84 0.0252(11) 0.0349(13) 0.0598(16) -0.0019(12) -0.0024(11) 0.0001(9) C85 0.0311(17) 0.036(2) 0.0218(17) 0.0013(15) -0.0030(13) -0.0018(15) C85A 0.029(4) 0.025(4) 0.026(4) -0.005(3) 0.006(3) 0.000(3) C86 0.0246(14) 0.0369(18) 0.0299(16) 0.0113(13) 0.0017(12) -0.0016(13) C86A 0.036(4) 0.031(4) 0.035(4) 0.001(3) 0.003(3) 0.000(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F71A C71 1.353(2) . ? F71B C71 1.356(3) . ? F72A C72 1.325(3) . ? F72B C72 1.328(3) . ? F72C C72 1.324(3) . ? F73A C73 1.345(2) . ? F73B C73 1.357(2) . ? F74A C74 1.321(3) . ? F74B C74 1.322(3) . ? F74C C74 1.322(3) . ? F75A F75C 0.559(10) . ? F75A C75 1.358(9) . ? F75A C75A 1.620(14) . ? F75B F76F 0.752(6) . ? F75B C76A 0.947(9) . ? F75B C75 1.345(8) . ? F75B C75A 1.650(13) . ? F75C C75 1.245(14) . ? F75C C75A 1.327(19) . ? F75C C76 1.838(14) . ? F75D C76 0.597(9) . ? F75D F76A 0.979(7) . ? F75D F76B 1.206(8) . ? F75D C75A 1.324(14) . ? F75D F76C 1.768(9) . ? F75D C75 1.841(11) . ? F76A C76 1.366(11) . ? F76A C75A 1.898(13) . ? F76B C76 1.272(10) . ? F76B F76D 1.746(8) . ? F76B C75A 1.877(13) . ? F76C C76 1.309(8) . ? F76C F76E 1.389(6) . ? F76D C76A 1.342(9) . ? F76E C76A 1.330(9) . ? F76F C76A 1.323(11) . ? F77A C77 1.346(3) . ? F77B C77 1.353(3) . ? F78A C78 1.325(3) . ? F78B C78 1.322(3) . ? F78C C78 1.323(3) . ? F79A C79 1.345(4) . ? F79B C79 1.348(4) . ? F80A C80 1.303(3) . ? F80B C80 1.336(4) . ? F80C C80 1.323(3) . ? F81A C82 1.330(3) . ? F81B C82 1.331(3) . ? F82A C81 1.351(3) . ? F82B C81 1.350(3) . ? F82C C82 1.333(3) . ? F83A C83 1.357(3) . ? F83B C83 1.348(3) . ? F84A C84 1.324(3) . ? F84B C84 1.336(3) . ? F84C C84 1.327(3) . ? F85A C86A 1.174(8) . ? F85A C85 1.439(5) . ? F85B F85C 0.624(9) . ? F85B C85 1.341(6) . ? F85B C85A 1.395(9) . ? F85C C85A 1.352(14) . ? F85C C85 1.615(11) . ? F86A C86 1.249(4) . ? F86A C85A 1.551(10) . ? F86B F86E 0.954(7) . ? F86B C86 1.331(4) . ? F86B C86A 1.557(9) . ? F86C F86D 1.119(7) . ? F86C C86 1.324(4) . ? F86D C86A 1.306(10) . ? F86D C86 1.599(7) . ? F86E C86A 1.350(10) . ? F86E C86 1.883(7) . ? C1 C2 1.529(3) . ? C1 C9 1.537(3) . ? C1 C71 1.553(3) . ? C1 C6 1.554(3) . ? C2 C3 1.378(3) . ? C2 C12 1.458(3) . ? C3 C15 1.435(3) . ? C3 C4 1.558(3) . ? C4 C5 1.533(3) . ? C4 C17 1.538(3) . ? C4 C73 1.559(3) . ? C5 C6 1.375(3) . ? C5 C20 1.451(3) . ? C6 C7 1.430(3) . ? C7 C22 1.371(3) . ? C7 C8 1.458(3) . ? C8 C25 1.387(3) . ? C8 C9 1.405(3) . ? C9 C10 1.381(3) . ? C10 C27 1.428(3) . ? C10 C11 1.458(3) . ? C11 C29 1.391(3) . ? C11 C12 1.427(3) . ? C12 C13 1.405(3) . ? C13 C14 1.428(3) . ? C13 C31 1.442(3) . ? C14 C15 1.385(3) . ? C14 C33 1.448(3) . ? C15 C16 1.442(3) . ? C16 C35 1.405(3) . ? C16 C17 1.409(3) . ? C17 C18 1.374(3) . ? C18 C37 1.432(3) . ? C18 C19 1.458(3) . ? C19 C39 1.412(3) . ? C19 C20 1.417(3) . ? C20 C21 1.422(3) . ? C21 C22 1.412(3) . ? C21 C41 1.435(3) . ? C22 C23 1.532(3) . ? C23 C75 1.512(8) . ? C23 C24 1.521(3) . ? C23 C42 1.530(4) . ? C23 C75A 1.691(14) . ? C24 C45 1.342(4) . ? C24 C25 1.467(3) . ? C25 C26 1.414(3) . ? C26 C27 1.385(3) . ? C26 C46 1.538(3) . ? C27 C28 1.537(3) . ? C28 C48 1.510(3) . ? C28 C29 1.540(3) . ? C28 C77 1.560(3) . ? C29 C30 1.425(3) . ? C30 C31 1.396(3) . ? C30 C50 1.473(3) . ? C31 C32 1.449(3) . ? C32 C52 1.384(3) . ? C32 C33 1.428(3) . ? C33 C34 1.392(3) . ? C34 C54 1.440(3) . ? C34 C35 1.448(3) . ? C35 C36 1.417(3) . ? C36 C37 1.378(3) . ? C36 C55 1.547(3) . ? C37 C38 1.466(3) . ? C38 C57 1.381(3) . ? C38 C39 1.453(4) . ? C39 C40 1.430(3) . ? C40 C41 1.405(4) . ? C40 C59 1.447(4) . ? C41 C42 1.435(3) . ? C42 C43 1.357(4) . ? C43 C60 1.442(4) . ? C43 C44 1.542(4) . ? C44 C62 1.528(4) . ? C44 C45 1.534(3) . ? C44 C79 1.560(3) . ? C45 C46 1.566(3) . ? C46 C47 1.497(4) . ? C46 C81 1.555(3) . ? C47 C48 1.358(4) . ? C47 C63 1.465(3) . ? C48 C49 1.457(3) . ? C49 C50 1.394(4) . ? C49 C64 1.416(3) . ? C50 C51 1.424(3) . ? C51 C66 1.413(4) . ? C51 C52 1.448(4) . ? C52 C53 1.439(3) . ? C53 C54 1.372(4) . ? C53 C67 1.536(4) . ? C54 C55 1.545(3) . ? C55 C56 1.515(4) . ? C55 C83 1.552(3) . ? C56 C68 1.361(4) . ? C56 C57 1.465(4) . ? C57 C58 1.452(4) . ? C58 C69 1.406(4) . ? C58 C59 1.420(4) . ? C59 C60 1.417(4) . ? C60 C61 1.427(4) . ? C61 C70 1.410(4) . ? C61 C62 1.447(4) . ? C62 C63 1.364(4) . ? C63 C64 1.436(4) . ? C64 C65 1.416(3) . ? C65 C66 1.402(4) . ? C65 C70 1.461(4) . ? C66 C67 1.540(4) . ? C67 C68 1.508(4) . ? C67 C85 1.540(4) . ? C67 C85A 1.689(8) . ? C68 C69 1.463(4) . ? C69 C70 1.414(4) . ? C71 C72 1.537(3) . ? C73 C74 1.545(3) . ? C75 C75A 0.520(10) . ? C75 C76 1.528(10) . ? C75 C76A 1.543(12) . ? C75A C76 1.031(16) . ? C75A C76A 1.543(15) . ? C76 C76A 1.774(13) . ? C77 C78 1.531(3) . ? C79 C80 1.540(4) . ? C81 C82 1.521(4) . ? C83 C84 1.531(4) . ? C85 C85A 0.748(8) . ? C85 C86A 1.171(9) . ? C85 C86 1.519(5) . ? C85A C86 1.181(9) . ? C85A C86A 1.521(12) . ? C86 C86A 1.303(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F75C F75A C75 66.4(17) . . ? F75C F75A C75A 49.5(18) . . ? C75 F75A C75A 17.4(5) . . ? F76F F75B C76A 101.7(9) . . ? F76F F75B C75 175.3(8) . . ? C76A F75B C75 82.7(6) . . ? F76F F75B C75A 168.3(8) . . ? C76A F75B C75A 66.6(7) . . ? C75 F75B C75A 16.3(6) . . ? F75A F75C C75 89(2) . . ? F75A F75C C75A 112(2) . . ? C75 F75C C75A 23.1(5) . . ? F75A F75C C76 145(2) . . ? C75 F75C C76 55.5(5) . . ? C75A F75C C76 33.3(6) . . ? C76 F75D F76A 118.0(19) . . ? C76 F75D F76B 82.3(15) . . ? F76A F75D F76B 153.8(12) . . ? C76 F75D C75A 48.5(16) . . ? F76A F75D C75A 110.1(10) . . ? F76B F75D C75A 95.7(8) . . ? C76 F75D F76C 33.1(13) . . ? F76A F75D F76C 100.0(6) . . ? F76B F75D F76C 88.6(5) . . ? C75A F75D F76C 79.6(8) . . ? C76 F75D C75 50.1(15) . . ? F76A F75D C75 108.6(8) . . ? F76B F75D C75 97.1(6) . . ? C75A F75D C75 1.8(8) . . ? F76C F75D C75 80.9(5) . . ? F75D F76A C76 22.7(7) . . ? F75D F76A C75A 40.9(7) . . ? C76 F76A C75A 31.8(6) . . ? F75D F76B C76 27.7(4) . . ? F75D F76B F76D 122.6(6) . . ? C76 F76B F76D 96.5(5) . . ? F75D F76B C75A 44.6(6) . . ? C76 F76B C75A 31.3(6) . . ? F76D F76B C75A 81.2(4) . . ? C76 F76C F76E 105.3(5) . . ? C76 F76C F75D 14.4(5) . . ? F76E F76C F75D 119.0(4) . . ? C76A F76D F76B 84.7(4) . . ? C76A F76E F76C 91.6(5) . . ? F75B F76F C76A 44.5(6) . . ? C86A F85A C85 52.0(4) . . ? F85C F85B C85 104.5(15) . . ? F85C F85B C85A 73.0(14) . . ? C85 F85B C85A 31.6(3) . . ? F85B F85C C85A 80.8(14) . . ? F85B F85C C85 53.5(12) . . ? C85A F85C C85 27.4(4) . . ? C86 F86A C85A 48.4(4) . . ? F86E F86B C86 109.8(4) . . ? F86E F86B C86A 59.4(5) . . ? C86 F86B C86A 52.9(3) . . ? F86D F86C C86 81.3(4) . . ? F86C F86D C86A 105.6(6) . . ? F86C F86D C86 54.9(3) . . ? C86A F86D C86 52.1(4) . . ? F86B F86E C86A 83.2(6) . . ? F86B F86E C86 41.7(3) . . ? C86A F86E C86 43.8(4) . . ? C2 C1 C9 112.45(16) . . ? C2 C1 C71 109.08(16) . . ? C9 C1 C71 109.16(16) . . ? C2 C1 C6 108.67(16) . . ? C9 C1 C6 100.28(16) . . ? C71 C1 C6 117.05(17) . . ? C3 C2 C12 119.15(18) . . ? C3 C2 C1 118.40(18) . . ? C12 C2 C1 120.23(17) . . ? C2 C3 C15 120.78(18) . . ? C2 C3 C4 124.77(18) . . ? C15 C3 C4 108.09(17) . . ? C5 C4 C17 111.77(17) . . ? C5 C4 C3 108.69(16) . . ? C17 C4 C3 100.29(16) . . ? C5 C4 C73 109.13(16) . . ? C17 C4 C73 109.16(16) . . ? C3 C4 C73 117.59(17) . . ? C6 C5 C20 118.75(19) . . ? C6 C5 C4 118.47(18) . . ? C20 C5 C4 120.48(18) . . ? C5 C6 C7 121.25(19) . . ? C5 C6 C1 124.98(18) . . ? C7 C6 C1 108.54(18) . . ? C22 C7 C6 121.1(2) . . ? C22 C7 C8 120.6(2) . . ? C6 C7 C8 109.53(18) . . ? C25 C8 C9 120.1(2) . . ? C25 C8 C7 120.2(2) . . ? C9 C8 C7 108.09(18) . . ? C10 C9 C8 118.88(18) . . ? C10 C9 C1 123.29(18) . . ? C8 C9 C1 110.90(18) . . ? C9 C10 C27 121.48(19) . . ? C9 C10 C11 119.60(18) . . ? C27 C10 C11 109.11(18) . . ? C29 C11 C12 122.00(19) . . ? C29 C11 C10 108.81(18) . . ? C12 C11 C10 121.33(18) . . ? C13 C12 C11 115.40(18) . . ? C13 C12 C2 119.00(18) . . ? C11 C12 C2 120.29(18) . . ? C12 C13 C14 121.23(19) . . ? C12 C13 C31 121.35(19) . . ? C14 C13 C31 107.90(18) . . ? C15 C14 C13 118.70(19) . . ? C15 C14 C33 120.69(19) . . ? C13 C14 C33 108.76(19) . . ? C14 C15 C3 121.00(19) . . ? C14 C15 C16 119.46(19) . . ? C3 C15 C16 110.10(18) . . ? C35 C16 C17 121.11(19) . . ? C35 C16 C15 120.19(19) . . ? C17 C16 C15 108.27(18) . . ? C18 C17 C16 118.68(19) . . ? C18 C17 C4 123.12(19) . . ? C16 C17 C4 110.83(17) . . ? C17 C18 C37 120.6(2) . . ? C17 C18 C19 120.3(2) . . ? C37 C18 C19 108.65(19) . . ? C39 C19 C20 121.4(2) . . ? C39 C19 C18 108.5(2) . . ? C20 C19 C18 120.75(19) . . ? C19 C20 C21 115.7(2) . . ? C19 C20 C5 120.63(19) . . ? C21 C20 C5 118.4(2) . . ? C22 C21 C20 121.5(2) . . ? C22 C21 C41 108.9(2) . . ? C20 C21 C41 121.9(2) . . ? C7 C22 C21 118.6(2) . . ? C7 C22 C23 123.3(2) . . ? C21 C22 C23 110.8(2) . . ? C75 C23 C24 115.7(3) . . ? C75 C23 C42 107.8(3) . . ? C24 C23 C42 108.6(2) . . ? C75 C23 C22 113.1(4) . . ? C24 C23 C22 110.47(18) . . ? C42 C23 C22 99.9(2) . . ? C75 C23 C75A 17.6(4) . . ? C24 C23 C75A 104.7(5) . . ? C42 C23 C75A 125.3(5) . . ? C22 C23 C75A 107.6(5) . . ? C45 C24 C25 110.7(2) . . ? C45 C24 C23 125.9(2) . . ? C25 C24 C23 120.3(2) . . ? C8 C25 C26 120.9(2) . . ? C8 C25 C24 120.8(2) . . ? C26 C25 C24 108.5(2) . . ? C27 C26 C25 119.55(19) . . ? C27 C26 C46 124.1(2) . . ? C25 C26 C46 108.67(19) . . ? C26 C27 C10 118.7(2) . . ? C26 C27 C28 123.40(18) . . ? C10 C27 C28 108.79(18) . . ? C48 C28 C27 107.12(18) . . ? C48 C28 C29 108.62(18) . . ? C27 C28 C29 100.97(16) . . ? C48 C28 C77 111.18(17) . . ? C27 C28 C77 118.05(18) . . ? C29 C28 C77 110.18(18) . . ? C11 C29 C30 121.23(19) . . ? C11 C29 C28 110.45(18) . . ? C30 C29 C28 123.30(18) . . ? C31 C30 C29 116.24(19) . . ? C31 C30 C50 117.7(2) . . ? C29 C30 C50 119.2(2) . . ? C30 C31 C13 120.78(19) . . ? C30 C31 C32 122.5(2) . . ? C13 C31 C32 107.47(19) . . ? C52 C32 C33 119.2(2) . . ? C52 C32 C31 120.3(2) . . ? C33 C32 C31 108.60(19) . . ? C34 C33 C32 119.2(2) . . ? C34 C33 C14 120.33(19) . . ? C32 C33 C14 107.25(19) . . ? C33 C34 C54 121.2(2) . . ? C33 C34 C35 119.16(19) . . ? C54 C34 C35 109.1(2) . . ? C16 C35 C36 119.7(2) . . ? C16 C35 C34 120.16(19) . . ? C36 C35 C34 108.90(19) . . ? C37 C36 C35 119.0(2) . . ? C37 C36 C55 123.1(2) . . ? C35 C36 C55 110.16(19) . . ? C36 C37 C18 120.7(2) . . ? C36 C37 C38 121.4(2) . . ? C18 C37 C38 106.7(2) . . ? C57 C38 C39 120.0(2) . . ? C57 C38 C37 119.3(2) . . ? C39 C38 C37 108.1(2) . . ? C19 C39 C40 121.7(2) . . ? C19 C39 C38 108.1(2) . . ? C40 C39 C38 121.1(2) . . ? C41 C40 C39 116.3(2) . . ? C41 C40 C59 117.8(2) . . ? C39 C40 C59 118.7(2) . . ? C40 C41 C21 120.6(2) . . ? C40 C41 C42 122.9(2) . . ? C21 C41 C42 108.3(2) . . ? C43 C42 C41 119.4(3) . . ? C43 C42 C23 122.6(2) . . ? C41 C42 C23 110.2(2) . . ? C42 C43 C60 119.0(2) . . ? C42 C43 C44 124.4(2) . . ? C60 C43 C44 109.9(3) . . ? C62 C44 C45 109.0(2) . . ? C62 C44 C43 99.1(2) . . ? C45 C44 C43 109.5(2) . . ? C62 C44 C79 112.2(2) . . ? C45 C44 C79 112.7(2) . . ? C43 C44 C79 113.5(2) . . ? C24 C45 C44 122.0(2) . . ? C24 C45 C46 109.8(2) . . ? C44 C45 C46 123.9(2) . . ? C47 C46 C26 106.67(19) . . ? C47 C46 C81 110.4(2) . . ? C26 C46 C81 111.97(18) . . ? C47 C46 C45 109.34(19) . . ? C26 C46 C45 100.89(18) . . ? C81 C46 C45 116.8(2) . . ? C48 C47 C63 107.9(2) . . ? C48 C47 C46 125.5(2) . . ? C63 C47 C46 121.5(2) . . ? C47 C48 C49 109.7(2) . . ? C47 C48 C28 124.9(2) . . ? C49 C48 C28 121.2(2) . . ? C50 C49 C64 121.1(2) . . ? C50 C49 C48 123.4(2) . . ? C64 C49 C48 107.4(2) . . ? C49 C50 C51 116.0(2) . . ? C49 C50 C30 118.0(2) . . ? C51 C50 C30 118.8(2) . . ? C66 C51 C50 122.1(3) . . ? C66 C51 C52 108.8(2) . . ? C50 C51 C52 121.8(2) . . ? C32 C52 C53 121.5(2) . . ? C32 C52 C51 118.6(2) . . ? C53 C52 C51 109.6(2) . . ? C54 C53 C52 119.4(2) . . ? C54 C53 C67 124.1(2) . . ? C52 C53 C67 108.2(2) . . ? C53 C54 C34 119.3(2) . . ? C53 C54 C55 123.4(2) . . ? C34 C54 C55 109.10(19) . . ? C56 C55 C54 107.8(2) . . ? C56 C55 C36 109.0(2) . . ? C54 C55 C36 100.58(18) . . ? C56 C55 C83 112.4(2) . . ? C54 C55 C83 114.9(2) . . ? C36 C55 C83 111.5(2) . . ? C68 C56 C57 107.1(2) . . ? C68 C56 C55 125.2(2) . . ? C57 C56 C55 122.4(2) . . ? C38 C57 C58 119.2(2) . . ? C38 C57 C56 120.6(2) . . ? C58 C57 C56 108.2(2) . . ? C69 C58 C59 121.6(2) . . ? C69 C58 C57 106.8(3) . . ? C59 C58 C57 122.0(2) . . ? C60 C59 C58 116.5(3) . . ? C60 C59 C40 117.7(3) . . ? C58 C59 C40 118.6(2) . . ? C59 C60 C61 120.2(3) . . ? C59 C60 C43 122.5(3) . . ? C61 C60 C43 109.1(2) . . ? C70 C61 C60 121.8(2) . . ? C70 C61 C62 122.5(3) . . ? C60 C61 C62 107.6(3) . . ? C63 C62 C61 118.6(3) . . ? C63 C62 C44 123.8(2) . . ? C61 C62 C44 111.0(2) . . ? C62 C63 C64 120.3(2) . . ? C62 C63 C47 123.3(3) . . ? C64 C63 C47 107.5(2) . . ? C49 C64 C65 122.1(3) . . ? C49 C64 C63 107.5(2) . . ? C65 C64 C63 122.1(2) . . ? C66 C65 C64 115.7(2) . . ? C66 C65 C70 120.0(2) . . ? C64 C65 C70 117.7(3) . . ? C65 C66 C51 120.8(2) . . ? C65 C66 C67 124.1(2) . . ? C51 C66 C67 109.6(2) . . ? C68 C67 C53 108.2(2) . . ? C68 C67 C85 105.7(2) . . ? C53 C67 C85 123.0(3) . . ? C68 C67 C66 108.8(2) . . ? C53 C67 C66 101.81(19) . . ? C85 C67 C66 108.8(2) . . ? C68 C67 C85A 123.2(3) . . ? C53 C67 C85A 97.1(4) . . ? C85 C67 C85A 26.3(3) . . ? C66 C67 C85A 114.6(3) . . ? C56 C68 C69 110.1(2) . . ? C56 C68 C67 124.3(3) . . ? C69 C68 C67 121.4(2) . . ? C58 C69 C70 121.2(3) . . ? C58 C69 C68 107.8(2) . . ? C70 C69 C68 122.4(2) . . ? C61 C70 C69 116.6(3) . . ? C61 C70 C65 118.1(2) . . ? C69 C70 C65 118.0(3) . . ? F71A C71 F71B 106.96(18) . . ? F71A C71 C72 106.02(17) . . ? F71B C71 C72 107.32(18) . . ? F71A C71 C1 110.36(17) . . ? F71B C71 C1 107.78(16) . . ? C72 C71 C1 117.90(19) . . ? F72C C72 F72A 108.43(19) . . ? F72C C72 F72B 108.4(2) . . ? F72A C72 F72B 107.8(2) . . ? F72C C72 C71 110.1(2) . . ? F72A C72 C71 110.62(19) . . ? F72B C72 C71 111.37(18) . . ? F73A C73 F73B 106.50(16) . . ? F73A C73 C74 106.52(17) . . ? F73B C73 C74 106.82(17) . . ? F73A C73 C4 111.25(16) . . ? F73B C73 C4 108.02(17) . . ? C74 C73 C4 117.17(17) . . ? F74A C74 F74C 108.10(18) . . ? F74A C74 F74B 108.08(19) . . ? F74C C74 F74B 108.03(18) . . ? F74A C74 C73 111.20(17) . . ? F74C C74 C73 110.32(18) . . ? F74B C74 C73 111.00(18) . . ? C75A C75 F75C 87(2) . . ? C75A C75 F75B 117(2) . . ? F75C C75 F75B 116.1(7) . . ? C75A C75 F75A 111(2) . . ? F75C C75 F75A 24.3(5) . . ? F75B C75 F75A 106.7(5) . . ? C75A C75 C23 101(2) . . ? F75C C75 C23 122.3(8) . . ? F75B C75 C23 109.8(5) . . ? F75A C75 C23 110.6(6) . . ? C75A C75 C76 14(2) . . ? F75C C75 C76 82.4(7) . . ? F75B C75 C76 108.0(7) . . ? F75A C75 C76 106.6(6) . . ? C23 C75 C76 114.7(5) . . ? C75A C75 C76A 80(2) . . ? F75C C75 C76A 111.6(8) . . ? F75B C75 C76A 37.5(4) . . ? F75A C75 C76A 119.0(6) . . ? C23 C75 C76A 126.1(6) . . ? C76 C75 C76A 70.6(7) . . ? C75A C75 F75D 5(2) . . ? F75C C75 F75D 85.6(7) . . ? F75B C75 F75D 122.0(6) . . ? F75A C75 F75D 108.9(5) . . ? C23 C75 F75D 98.5(4) . . ? C76 C75 F75D 17.4(4) . . ? C76A C75 F75D 84.9(5) . . ? C75 C75A C76 159(3) . . ? C75 C75A F75D 173(3) . . ? C76 C75A F75D 25.8(6) . . ? C75 C75A F75C 70(2) . . ? C76 C75A F75C 101.7(13) . . ? F75D C75A F75C 107.8(11) . . ? C75 C75A C76A 80(2) . . ? C76 C75A C76A 84.7(11) . . ? F75D C75A C76A 106.2(9) . . ? F75C C75A C76A 107.1(10) . . ? C75 C75A F75A 51(2) . . ? C76 C75A F75A 120.2(13) . . ? F75D C75A F75A 125.3(10) . . ? F75C C75A F75A 18.7(6) . . ? C76A C75A F75A 104.5(8) . . ? C75 C75A F75B 46.4(19) . . ? C76 C75A F75B 118.7(12) . . ? F75D C75A F75B 140.1(10) . . ? F75C C75A F75B 94.6(9) . . ? C76A C75A F75B 34.3(4) . . ? F75A C75A F75B 83.1(6) . . ? C75 C75A C23 61(2) . . ? C76 C75A C23 138.9(11) . . ? F75D C75A C23 114.8(9) . . ? F75C C75A C23 105.8(9) . . ? C76A C75A C23 114.7(9) . . ? F75A C75A C23 90.9(6) . . ? F75B C75A C23 88.9(6) . . ? C75 C75A F76B 145(3) . . ? C76 C75A F76B 39.9(8) . . ? F75D C75A F76B 39.8(5) . . ? F75C C75A F76B 141.7(10) . . ? C76A C75A F76B 75.1(6) . . ? F75A C75A F76B 160.0(9) . . ? F75B C75A F76B 104.3(7) . . ? C23 C75A F76B 107.5(8) . . ? C75 C75A F76A 146(3) . . ? C76 C75A F76A 44.3(8) . . ? F75D C75A F76A 29.0(4) . . ? F75C C75A F76A 82.4(8) . . ? C76A C75A F76A 128.5(8) . . ? F75A C75A F76A 98.2(7) . . ? F75B C75A F76A 160.6(9) . . ? C23 C75A F76A 110.4(7) . . ? F76B C75A F76A 68.7(5) . . ? F75D C76 C75A 106(2) . . ? F75D C76 F76B 70.0(13) . . ? C75A C76 F76B 108.7(12) . . ? F75D C76 F76C 132.4(18) . . ? C75A C76 F76C 117.8(9) . . ? F76B C76 F76C 110.1(9) . . ? F75D C76 F76A 39.3(13) . . ? C75A C76 F76A 103.9(12) . . ? F76B C76 F76A 107.6(7) . . ? F76C C76 F76A 108.1(7) . . ? F75D C76 C75 112.5(18) . . ? C75A C76 C75 6.9(9) . . ? F76B C76 C75 111.7(7) . . ? F76C C76 C75 111.0(6) . . ? F76A C76 C75 108.2(8) . . ? F75D C76 C76A 146.5(17) . . ? C75A C76 C76A 60.0(9) . . ? F76B C76 C76A 85.6(7) . . ? F76C C76 C76A 76.8(6) . . ? F76A C76 C76A 162.5(9) . . ? C75 C76 C76A 55.1(5) . . ? F75D C76 F75C 112.8(19) . . ? C75A C76 F75C 45.0(10) . . ? F76B C76 F75C 153.7(8) . . ? F76C C76 F75C 87.6(6) . . ? F76A C76 F75C 83.8(7) . . ? C75 C76 F75C 42.2(5) . . ? C76A C76 F75C 79.6(6) . . ? F75B C76A F76F 33.8(4) . . ? F75B C76A F76E 122.9(7) . . ? F76F C76A F76E 109.3(6) . . ? F75B C76A F76D 123.2(8) . . ? F76F C76A F76D 108.4(7) . . ? F76E C76A F76D 107.2(7) . . ? F75B C76A C75A 79.0(7) . . ? F76F C76A C75A 112.9(8) . . ? F76E C76A C75A 109.4(8) . . ? F76D C76A C75A 109.6(7) . . ? F75B C76A C75 59.8(6) . . ? F76F C76A C75 93.6(7) . . ? F76E C76A C75 116.1(6) . . ? F76D C76A C75 120.8(6) . . ? C75A C76A C75 19.4(4) . . ? F75B C76A C76 114.1(7) . . ? F76F C76A C76 147.8(8) . . ? F76E C76A C76 86.2(6) . . ? F76D C76A C76 92.7(6) . . ? C75A C76A C76 35.3(6) . . ? C75 C76A C76 54.3(5) . . ? F77A C77 F77B 106.83(19) . . ? F77A C77 C78 106.08(18) . . ? F77B C77 C78 107.42(19) . . ? F77A C77 C28 110.71(18) . . ? F77B C77 C28 108.23(18) . . ? C78 C77 C28 117.09(18) . . ? F78B C78 F78C 107.95(18) . . ? F78B C78 F78A 108.85(19) . . ? F78C C78 F78A 108.16(19) . . ? F78B C78 C77 110.61(19) . . ? F78C C78 C77 109.99(19) . . ? F78A C78 C77 111.18(18) . . ? F79A C79 F79B 109.1(3) . . ? F79A C79 C80 105.9(2) . . ? F79B C79 C80 105.5(3) . . ? F79A C79 C44 108.4(2) . . ? F79B C79 C44 109.9(3) . . ? C80 C79 C44 117.7(3) . . ? F80A C80 F80C 108.6(2) . . ? F80A C80 F80B 107.9(3) . . ? F80C C80 F80B 108.2(2) . . ? F80A C80 C79 112.5(2) . . ? F80C C80 C79 109.9(3) . . ? F80B C80 C79 109.7(2) . . ? F82B C81 F82A 107.2(2) . . ? F82B C81 C82 106.3(2) . . ? F82A C81 C82 107.0(2) . . ? F82B C81 C46 107.72(19) . . ? F82A C81 C46 109.9(2) . . ? C82 C81 C46 118.1(2) . . ? F81A C82 F81B 107.8(3) . . ? F81A C82 F82C 108.2(2) . . ? F81B C82 F82C 107.9(2) . . ? F81A C82 C81 112.0(2) . . ? F81B C82 C81 111.1(2) . . ? F82C C82 C81 109.7(3) . . ? F83B C83 F83A 107.3(2) . . ? F83B C83 C84 106.8(2) . . ? F83A C83 C84 106.5(2) . . ? F83B C83 C55 109.9(2) . . ? F83A C83 C55 108.6(2) . . ? C84 C83 C55 117.3(2) . . ? F84A C84 F84C 108.1(2) . . ? F84A C84 F84B 107.3(2) . . ? F84C C84 F84B 107.2(2) . . ? F84A C84 C83 111.3(2) . . ? F84C C84 C83 111.7(2) . . ? F84B C84 C83 111.0(2) . . ? C85A C85 C86A 102.7(9) . . ? C85A C85 F85B 78.2(7) . . ? C86A C85 F85B 106.2(5) . . ? C85A C85 F85A 154.8(8) . . ? C86A C85 F85A 52.2(4) . . ? F85B C85 F85A 104.3(3) . . ? C85A C85 C86 49.6(7) . . ? C86A C85 C86 56.1(5) . . ? F85B C85 C86 106.5(4) . . ? F85A C85 C86 107.0(3) . . ? C85A C85 C67 88.1(7) . . ? C86A C85 C67 144.2(5) . . ? F85B C85 C67 109.4(3) . . ? F85A C85 C67 113.8(3) . . ? C86 C85 C67 115.0(3) . . ? C85A C85 F85C 56.3(8) . . ? C86A C85 F85C 110.3(6) . . ? F85B C85 F85C 22.0(4) . . ? F85A C85 F85C 124.5(5) . . ? C86 C85 F85C 90.7(5) . . ? C67 C85 F85C 104.0(5) . . ? C85 C85A C86 101.5(9) . . ? C85 C85A F85C 96.3(9) . . ? C86 C85A F85C 123.3(8) . . ? C85 C85A F85B 70.2(7) . . ? C86 C85A F85B 125.7(7) . . ? F85C C85A F85B 26.2(4) . . ? C85 C85A C86A 48.7(7) . . ? C86 C85A C86A 55.9(5) . . ? F85C C85A C86A 106.3(8) . . ? F85B C85A C86A 87.1(6) . . ? C85 C85A F86A 153.3(10) . . ? C86 C85A F86A 52.3(4) . . ? F85C C85A F86A 103.1(7) . . ? F85B C85A F86A 126.9(6) . . ? C86A C85A F86A 107.4(6) . . ? C85 C85A C67 65.7(7) . . ? C86 C85A C67 127.2(6) . . ? F85C C85A C67 109.3(7) . . ? F85B C85A C67 99.0(5) . . ? C86A C85A C67 107.0(6) . . ? F86A C85A C67 122.8(5) . . ? C85A C86 F86A 79.2(5) . . ? C85A C86 C86A 75.4(6) . . ? F86A C86 C86A 152.0(5) . . ? C85A C86 F86C 125.3(5) . . ? F86A C86 F86C 109.4(3) . . ? C86A C86 F86C 94.9(5) . . ? C85A C86 F86B 119.5(5) . . ? F86A C86 F86B 111.3(3) . . ? C86A C86 F86B 72.5(4) . . ? F86C C86 F86B 107.4(3) . . ? C85A C86 C85 28.8(4) . . ? F86A C86 C85 107.9(3) . . ? C86A C86 C85 48.3(4) . . ? F86C C86 C85 111.0(3) . . ? F86B C86 C85 109.9(3) . . ? C85A C86 F86D 113.3(6) . . ? F86A C86 F86D 153.1(4) . . ? C86A C86 F86D 52.3(5) . . ? F86C C86 F86D 43.8(3) . . ? F86B C86 F86D 83.9(3) . . ? C85 C86 F86D 85.9(3) . . ? C85A C86 F86E 97.5(5) . . ? F86A C86 F86E 128.4(3) . . ? C86A C86 F86E 45.8(4) . . ? F86C C86 F86E 113.6(3) . . ? F86B C86 F86E 28.5(2) . . ? C85 C86 F86E 82.1(3) . . ? F86D C86 F86E 75.3(3) . . ? C85 C86A F85A 75.7(6) . . ? C85 C86A C86 75.6(5) . . ? F85A C86A C86 147.7(7) . . ? C85 C86A F86D 118.1(7) . . ? F85A C86A F86D 105.7(7) . . ? C86 C86A F86D 75.6(6) . . ? C85 C86A F86E 126.4(8) . . ? F85A C86A F86E 118.7(7) . . ? C86 C86A F86E 90.4(6) . . ? F86D C86A F86E 107.3(7) . . ? C85 C86A C85A 28.7(4) . . ? F85A C86A C85A 104.4(7) . . ? C86 C86A C85A 48.7(5) . . ? F86D C86A C85A 111.0(7) . . ? F86E C86A C85A 109.7(7) . . ? C85 C86A F86B 117.1(7) . . ? F85A C86A F86B 156.2(7) . . ? C86 C86A F86B 54.6(4) . . ? F86D C86A F86B 86.4(5) . . ? F86E C86A F86B 37.5(4) . . ? C85A C86A F86B 89.7(6) . . ? _diffrn_measured_fraction_theta_max 0.884 _diffrn_reflns_theta_full 35.60 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 0.723 _refine_diff_density_min -0.587 _refine_diff_density_rms 0.060 # Attachment '705091.CIF' data_9p1p7 _database_code_depnum_ccdc_archive 'CCDC 705091' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C89.50 H4 F40' _chemical_formula_weight 1838.93 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.31130(10) _cell_length_b 14.09920(10) _cell_length_c 21.9511(2) _cell_angle_alpha 86.4489(3) _cell_angle_beta 83.9622(3) _cell_angle_gamma 74.3780(3) _cell_volume 3054.46(5) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 34000 _cell_measurement_theta_min 4 _cell_measurement_theta_max 35 _exptl_crystal_description needle _exptl_crystal_colour brown _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.999 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1802 _exptl_absorpt_coefficient_mu 0.202 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90500 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL14.1, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 38550 _diffrn_reflns_av_R_equivalents 0.0311 _diffrn_reflns_av_sigmaI/netI 0.0254 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.62 _diffrn_reflns_theta_max 36.84 _reflns_number_total 10972 _reflns_number_gt 10337 _reflns_threshold_expression >2sigma(I) _computing_data_collection DENZO _computing_cell_refinement HKL2000 _computing_data_reduction HKL2000 _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+3.5000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10972 _refine_ls_number_parameters 1180 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0528 _refine_ls_R_factor_gt 0.0507 _refine_ls_wR_factor_ref 0.1336 _refine_ls_wR_factor_gt 0.1323 _refine_ls_goodness_of_fit_ref 1.159 _refine_ls_restrained_S_all 1.159 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group F71A F -0.11188(15) 1.08530(12) 0.16153(7) 0.0336(4) Uani 1 1 d . . . F71B F 0.03794(14) 1.07250(12) 0.08311(7) 0.0295(3) Uani 1 1 d . . . F72A F -0.19597(16) 1.05951(14) 0.05109(8) 0.0412(4) Uani 1 1 d . . . F72B F -0.21003(17) 0.94817(16) 0.12082(9) 0.0470(5) Uani 1 1 d . . . F72C F -0.05367(17) 0.91668(14) 0.04659(8) 0.0453(5) Uani 1 1 d . . . F73A F 0.54618(16) 0.72021(12) -0.05867(6) 0.0315(3) Uani 1 1 d . . . F73B F 0.75161(15) 0.65463(12) -0.03585(6) 0.0325(4) Uani 1 1 d . . . F74A F 0.73564(17) 0.82337(13) -0.09144(7) 0.0358(4) Uani 1 1 d . . . F74B F 0.5601(2) 0.89816(13) -0.03488(8) 0.0484(5) Uani 1 1 d . . . F74C F 0.7510(2) 0.84073(17) 0.00361(8) 0.0518(5) Uani 1 1 d . . . F75A F -0.18955(14) 1.04741(12) 0.27309(7) 0.0311(4) Uani 1 1 d . . . F75B F -0.19256(14) 0.95936(12) 0.35798(7) 0.0307(3) Uani 1 1 d . . . F76A F -0.23605(15) 1.15257(12) 0.37376(8) 0.0384(4) Uani 1 1 d . . . F76B F -0.04671(17) 1.15509(12) 0.32271(8) 0.0379(4) Uani 1 1 d . . . F76C F -0.04790(15) 1.07033(12) 0.40715(7) 0.0327(4) Uani 1 1 d . . . F77A F 0.97033(12) 0.46768(11) 0.09408(6) 0.0240(3) Uani 1 1 d . . . F77B F 0.85183(14) 0.49321(11) 0.01543(6) 0.0252(3) Uani 1 1 d . . . F78A F 0.76601(14) 0.32251(11) 0.05686(7) 0.0294(3) Uani 1 1 d . . . F78B F 0.91878(15) 0.29531(11) 0.12025(6) 0.0305(3) Uani 1 1 d . . . F78C F 0.97361(15) 0.30900(12) 0.02342(7) 0.0336(4) Uani 1 1 d . . . F79A F -0.03643(13) 0.88574(11) 0.46358(6) 0.0257(3) Uani 1 1 d . . . F79B F -0.13821(13) 0.79400(12) 0.42037(7) 0.0295(3) Uani 1 1 d . . . F80A F -0.09408(17) 0.73541(13) 0.53330(7) 0.0419(4) Uani 1 1 d . . . F80B F 0.11940(16) 0.72632(14) 0.51777(7) 0.0410(4) Uani 1 1 d . . . F80C F 0.03381(18) 0.62962(13) 0.47153(8) 0.0429(4) Uani 1 1 d . . . F81A F 0.21310(14) 0.91754(12) 0.48229(6) 0.0284(3) Uani 1 1 d . . . F81B F 0.43338(14) 0.86612(11) 0.47937(6) 0.0280(3) Uani 1 1 d . . . F82A F 0.32778(15) 1.06059(12) 0.50028(7) 0.0329(4) Uani 1 1 d . . . F82B F 0.45707(17) 1.03298(13) 0.41636(8) 0.0381(4) Uani 1 1 d . . . F82C F 0.24082(18) 1.08317(12) 0.41386(8) 0.0424(4) Uani 1 1 d . . . F83A F 0.98687(12) 0.42050(11) 0.21210(6) 0.0224(3) Uani 1 1 d . . . F83B F 0.88072(13) 0.30803(10) 0.23945(6) 0.0222(3) Uani 1 1 d . . . F84A F 0.84321(13) 0.36278(11) 0.35613(6) 0.0245(3) Uani 1 1 d . . . F84B F 0.93382(13) 0.48298(11) 0.33280(6) 0.0259(3) Uani 1 1 d . . . F84C F 1.05061(13) 0.33333(11) 0.31787(6) 0.0268(3) Uani 1 1 d . . . F85A F 0.67283(13) 0.24345(11) 0.23623(8) 0.0319(3) Uani 1 1 d . . . F85B F 0.51392(19) 0.24886(12) 0.17697(7) 0.0395(4) Uani 1 1 d . . . F86A F 0.51499(15) 0.13359(11) 0.28043(7) 0.0306(3) Uani 1 1 d . . . F86B F 0.33528(16) 0.25200(14) 0.27593(12) 0.0569(6) Uani 1 1 d . . . F86C F 0.4834(2) 0.25916(14) 0.33604(8) 0.0506(5) Uani 1 1 d . . . C1 C 0.3035(2) 0.92124(17) 0.11741(9) 0.0183(4) Uani 1 1 d . . . C2 C 0.4371(2) 0.86767(17) 0.09738(9) 0.0176(4) Uani 1 1 d . . . C3 C 0.4483(2) 0.78582(17) 0.06220(9) 0.0180(4) Uani 1 1 d . . . C4 C 0.3382(2) 0.74582(17) 0.06070(9) 0.0188(5) Uani 1 1 d . . . C5 C 0.2082(2) 0.79074(17) 0.09023(9) 0.0185(4) Uani 1 1 d . . . C6 C 0.1905(2) 0.88541(17) 0.11195(9) 0.0186(4) Uani 1 1 d . . . C7 C 0.0709(2) 0.93854(17) 0.15650(10) 0.0189(5) Uani 1 1 d . . . C8 C 0.1424(2) 0.98801(16) 0.19797(10) 0.0182(4) Uani 1 1 d . . . C9 C 0.2747(2) 0.98355(16) 0.17016(10) 0.0179(4) Uani 1 1 d . . . C10 C 0.3786(2) 0.98438(16) 0.20504(10) 0.0174(4) Uani 1 1 d . . . C11 C 0.5148(2) 0.92381(16) 0.18857(10) 0.0171(4) Uani 1 1 d . . . C12 C 0.5467(2) 0.86868(17) 0.13485(9) 0.0169(4) Uani 1 1 d . . . C13 C 0.6574(2) 0.78378(17) 0.13549(9) 0.0168(4) Uani 1 1 d . . . C14 C 0.6742(2) 0.70043(17) 0.09620(9) 0.0167(4) Uani 1 1 d . . . C15 C 0.5816(2) 0.70621(17) 0.04641(9) 0.0181(4) Uani 1 1 d . . . C16 C 0.5327(2) 0.61223(17) 0.05238(9) 0.0177(4) Uani 1 1 d . . . C17 C 0.3891(2) 0.63957(17) 0.05542(9) 0.0186(5) Uani 1 1 d . . . C18 C 0.3140(2) 0.57922(17) 0.08475(9) 0.0181(4) Uani 1 1 d . . . C19 C 0.1860(2) 0.62284(17) 0.12011(10) 0.0184(4) Uani 1 1 d . . . C20 C 0.1295(2) 0.72594(18) 0.12132(10) 0.0193(5) Uani 1 1 d . . . C21 C 0.0424(2) 0.76168(17) 0.17434(10) 0.0183(4) Uani 1 1 d . . . C22 C 0.0179(2) 0.86254(17) 0.19482(10) 0.0181(4) Uani 1 1 d . . . C23 C -0.0060(2) 0.86155(17) 0.25749(10) 0.0176(4) Uani 1 1 d . . . C24 C 0.0172(2) 0.93788(16) 0.29764(9) 0.0174(4) Uani 1 1 d . . . C25 C 0.1181(2) 0.98741(16) 0.26104(10) 0.0181(4) Uani 1 1 d . . . C26 C 0.2271(2) 0.98226(16) 0.29697(10) 0.0172(4) Uani 1 1 d . . . C27 C 0.3537(2) 0.98467(16) 0.27005(10) 0.0170(4) Uani 1 1 d . . . C28 C 0.4753(2) 0.92134(16) 0.29511(10) 0.0175(4) Uani 1 1 d . . . C29 C 0.5736(2) 0.88575(16) 0.24413(10) 0.0168(4) Uani 1 1 d . . . C30 C 0.6669(2) 0.79212(17) 0.24712(10) 0.0165(4) Uani 1 1 d . . . C31 C 0.71576(19) 0.74652(16) 0.19033(9) 0.0153(4) Uani 1 1 d . . . C32 C 0.76457(19) 0.64044(16) 0.18581(9) 0.0154(4) Uani 1 1 d . . . C33 C 0.73961(19) 0.61531(17) 0.12533(9) 0.0158(4) Uani 1 1 d . . . C34 C 0.7300(2) 0.51334(16) 0.11316(9) 0.0162(4) Uani 1 1 d . . . C35 C 0.5982(2) 0.52624(17) 0.08282(9) 0.0168(4) Uani 1 1 d . . . C36 C 0.5208(2) 0.46778(16) 0.11622(9) 0.0163(4) Uani 1 1 d . . . C37 C 0.3818(2) 0.49068(16) 0.11556(9) 0.0173(4) Uani 1 1 d . . . C38 C 0.2966(2) 0.47850(16) 0.17153(10) 0.0175(4) Uani 1 1 d . . . C39 C 0.1764(2) 0.56064(17) 0.17307(10) 0.0175(4) Uani 1 1 d . . . C40 C 0.1100(2) 0.59981(17) 0.22923(10) 0.0175(4) Uani 1 1 d . . . C41 C 0.03342(19) 0.69960(17) 0.22671(10) 0.0180(4) Uani 1 1 d . . . C42 C 0.00635(19) 0.76113(17) 0.27946(10) 0.0175(4) Uani 1 1 d . . . C43 C 0.05888(19) 0.72311(17) 0.33314(10) 0.0168(4) Uani 1 1 d . . . C44 C 0.0895(2) 0.78738(17) 0.38123(9) 0.0174(4) Uani 1 1 d . . . C45 C 0.1018(2) 0.88416(17) 0.35068(9) 0.0171(4) Uani 1 1 d . . . C46 C 0.2131(2) 0.91822(16) 0.35080(9) 0.0167(4) Uani 1 1 d . . . C47 C 0.3336(2) 0.86975(16) 0.38682(9) 0.0166(4) Uani 1 1 d . . . C48 C 0.4668(2) 0.86347(17) 0.34628(9) 0.0170(4) Uani 1 1 d . . . C49 C 0.5514(2) 0.76454(17) 0.34819(9) 0.0164(4) Uani 1 1 d . . . C50 C 0.65577(19) 0.72920(17) 0.30094(9) 0.0158(4) Uani 1 1 d . . . C51 C 0.69604(19) 0.62556(16) 0.29386(9) 0.0150(4) Uani 1 1 d . . . C52 C 0.75882(18) 0.58182(16) 0.23701(9) 0.0146(4) Uani 1 1 d . . . C53 C 0.74911(19) 0.47548(16) 0.23599(9) 0.0143(4) Uani 1 1 d . . . C54 C 0.6980(2) 0.46009(16) 0.17522(9) 0.0152(4) Uani 1 1 d . . . C55 C 0.5847(2) 0.42967(15) 0.17279(9) 0.0150(4) Uani 1 1 d . . . C56 C 0.5045(2) 0.39391(16) 0.22750(9) 0.0154(4) Uani 1 1 d . . . C57 C 0.3522(2) 0.44123(16) 0.22463(10) 0.0160(4) Uani 1 1 d . . . C58 C 0.2938(2) 0.48609(16) 0.28125(10) 0.0157(4) Uani 1 1 d . . . C59 C 0.17075(19) 0.56146(16) 0.28532(10) 0.0160(4) Uani 1 1 d . . . C60 C 0.1484(2) 0.62562(16) 0.33507(9) 0.0160(4) Uani 1 1 d . . . C61 C 0.2542(2) 0.62691(17) 0.37109(9) 0.0160(4) Uani 1 1 d . . . C62 C 0.2321(2) 0.72392(17) 0.39390(9) 0.0163(4) Uani 1 1 d . . . C63 C 0.3402(2) 0.76106(16) 0.39670(9) 0.0162(4) Uani 1 1 d . . . C64 C 0.4745(2) 0.70224(16) 0.37812(9) 0.0156(4) Uani 1 1 d . . . C65 C 0.50010(19) 0.60289(16) 0.36229(9) 0.0147(4) Uani 1 1 d . . . C66 C 0.62005(19) 0.56366(16) 0.32403(9) 0.0143(4) Uani 1 1 d . . . C67 C 0.63562(19) 0.47827(16) 0.28789(9) 0.0143(4) Uani 1 1 d . . . C68 C 0.5283(2) 0.44121(16) 0.28466(9) 0.0143(4) Uani 1 1 d . . . C69 C 0.4001(2) 0.48761(16) 0.31738(9) 0.0148(4) Uani 1 1 d . . . C70 C 0.3860(2) 0.56327(16) 0.35870(9) 0.0148(4) Uani 1 1 d . . . C71 C -0.0315(2) 1.02055(19) 0.12189(11) 0.0233(5) Uani 1 1 d . . . C72 C -0.1243(2) 0.9850(2) 0.08395(12) 0.0305(6) Uani 1 1 d . . . C73 C 0.6385(2) 0.72554(18) -0.02031(10) 0.0220(5) Uani 1 1 d . . . C74 C 0.6715(3) 0.8241(2) -0.03551(11) 0.0286(6) Uani 1 1 d . . . C75 C -0.1188(2) 1.00986(18) 0.32107(10) 0.0220(5) Uani 1 1 d . . . C76 C -0.1114(2) 1.09840(19) 0.35704(11) 0.0259(5) Uani 1 1 d . . . C77 C 0.8577(2) 0.45518(18) 0.07343(9) 0.0192(5) Uani 1 1 d . . . C78 C 0.8790(2) 0.34287(18) 0.06870(10) 0.0230(5) Uani 1 1 d . . . C79 C -0.0183(2) 0.79763(18) 0.43825(10) 0.0210(5) Uani 1 1 d . . . C80 C 0.0120(3) 0.7209(2) 0.49124(11) 0.0314(6) Uani 1 1 d . . . C81 C 0.3294(2) 0.91947(18) 0.44809(10) 0.0214(5) Uani 1 1 d . . . C82 C 0.3388(2) 1.02592(19) 0.44423(11) 0.0269(5) Uani 1 1 d . . . C83 C 0.8849(2) 0.40010(17) 0.24996(10) 0.0168(4) Uani 1 1 d . . . C84 C 0.9286(2) 0.39482(17) 0.31575(10) 0.0194(5) Uani 1 1 d . . . C85 C 0.5402(2) 0.28018(17) 0.23007(10) 0.0185(4) Uani 1 1 d . . . C86 C 0.4666(2) 0.23113(19) 0.28190(12) 0.0267(5) Uani 1 1 d . . . C87 C 1.3984(6) 0.5514(5) 0.52229(16) 0.0726(17) Uani 1 1 d . . . C88 C 1.6052(7) 0.6100(6) 0.5170(2) 0.103(2) Uani 1 1 d . . . C89 C 1.5427(9) 0.5439(7) 0.5068(3) 0.061(2) Uani 0.50 1 d P . . C90 C 1.4530(9) 0.6150(7) 0.5335(3) 0.056(2) Uani 0.50 1 d P . . C91 C 1.3369(8) 0.4933(10) 0.5133(4) 0.069(3) Uani 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F71A 0.0326(8) 0.0283(9) 0.0308(7) -0.0025(7) -0.0060(6) 0.0089(6) F71B 0.0271(7) 0.0251(9) 0.0355(8) 0.0129(7) -0.0080(6) -0.0065(6) F72A 0.0361(8) 0.0427(11) 0.0432(9) 0.0138(8) -0.0226(7) -0.0037(7) F72B 0.0350(9) 0.0584(13) 0.0550(11) 0.0211(10) -0.0176(8) -0.0251(8) F72C 0.0422(9) 0.0438(11) 0.0489(10) -0.0134(8) -0.0254(8) 0.0013(8) F73A 0.0441(8) 0.0395(10) 0.0140(6) 0.0010(6) -0.0058(6) -0.0159(7) F73B 0.0372(8) 0.0264(9) 0.0228(7) 0.0021(6) 0.0113(6) 0.0047(6) F74A 0.0522(9) 0.0329(10) 0.0196(7) 0.0044(7) 0.0113(6) -0.0135(7) F74B 0.0629(11) 0.0212(10) 0.0468(10) 0.0080(8) 0.0207(8) 0.0015(8) F74C 0.0846(14) 0.0657(14) 0.0263(8) 0.0059(9) -0.0071(8) -0.0570(11) F75A 0.0237(7) 0.0312(9) 0.0292(7) -0.0009(6) -0.0081(5) 0.0107(6) F75B 0.0219(7) 0.0268(9) 0.0373(8) -0.0008(7) 0.0083(6) -0.0003(6) F76A 0.0298(8) 0.0305(9) 0.0427(9) -0.0106(7) 0.0029(6) 0.0129(6) F76B 0.0530(10) 0.0180(9) 0.0379(8) -0.0034(7) 0.0110(7) -0.0066(7) F76C 0.0382(8) 0.0283(9) 0.0251(7) -0.0068(6) -0.0033(6) 0.0039(6) F77A 0.0169(6) 0.0285(8) 0.0243(6) -0.0051(6) 0.0023(5) -0.0026(5) F77B 0.0294(7) 0.0261(8) 0.0144(6) 0.0000(6) 0.0044(5) -0.0001(6) F78A 0.0307(7) 0.0213(8) 0.0356(8) -0.0081(6) -0.0067(6) -0.0027(6) F78B 0.0404(8) 0.0207(8) 0.0247(7) -0.0011(6) -0.0075(6) 0.0033(6) F78C 0.0373(8) 0.0272(9) 0.0284(7) -0.0110(7) 0.0116(6) 0.0016(6) F79A 0.0278(7) 0.0232(8) 0.0221(6) -0.0062(6) 0.0061(5) -0.0018(5) F79B 0.0189(6) 0.0373(9) 0.0294(7) -0.0051(7) 0.0040(5) -0.0041(6) F80A 0.0415(9) 0.0365(10) 0.0323(8) 0.0069(7) 0.0215(7) 0.0049(7) F80B 0.0365(8) 0.0521(12) 0.0229(7) 0.0067(7) -0.0004(6) 0.0051(7) F80C 0.0530(10) 0.0220(9) 0.0405(9) 0.0052(7) 0.0196(7) 0.0020(7) F81A 0.0281(7) 0.0376(9) 0.0190(6) -0.0103(6) 0.0064(5) -0.0091(6) F81B 0.0313(7) 0.0287(8) 0.0222(6) -0.0051(6) -0.0100(5) -0.0011(6) F82A 0.0354(8) 0.0352(9) 0.0283(7) -0.0194(7) -0.0014(6) -0.0061(6) F82B 0.0457(9) 0.0351(10) 0.0375(8) -0.0157(8) 0.0110(7) -0.0196(7) F82C 0.0568(10) 0.0223(9) 0.0455(9) -0.0106(7) -0.0228(8) 0.0031(7) F83A 0.0148(6) 0.0257(8) 0.0224(6) 0.0024(6) 0.0037(5) -0.0009(5) F83B 0.0241(6) 0.0129(7) 0.0272(7) -0.0022(6) -0.0054(5) 0.0007(5) F84A 0.0221(6) 0.0289(8) 0.0191(6) 0.0062(6) -0.0011(5) -0.0027(5) F84B 0.0252(7) 0.0236(8) 0.0293(7) -0.0043(6) -0.0099(5) -0.0038(5) F84C 0.0166(6) 0.0295(8) 0.0286(7) 0.0010(6) -0.0061(5) 0.0048(5) F85A 0.0186(6) 0.0154(8) 0.0565(10) 0.0035(7) 0.0029(6) 0.0008(5) F85B 0.0736(12) 0.0208(9) 0.0268(7) -0.0054(7) -0.0136(7) -0.0126(8) F86A 0.0325(7) 0.0131(8) 0.0449(9) 0.0034(7) -0.0010(6) -0.0058(6) F86B 0.0211(8) 0.0305(11) 0.1127(18) 0.0202(11) 0.0042(9) -0.0051(7) F86C 0.0960(15) 0.0281(10) 0.0263(8) 0.0001(7) 0.0101(8) -0.0203(9) C1 0.0240(10) 0.0135(12) 0.0151(9) 0.0043(9) -0.0039(8) -0.0011(8) C2 0.0239(10) 0.0137(12) 0.0136(9) 0.0050(8) 0.0001(7) -0.0041(8) C3 0.0238(10) 0.0165(12) 0.0110(8) 0.0027(8) -0.0025(7) -0.0009(8) C4 0.0238(10) 0.0194(12) 0.0114(9) 0.0009(9) -0.0052(7) -0.0015(8) C5 0.0209(10) 0.0193(12) 0.0140(9) 0.0014(9) -0.0075(7) -0.0010(8) C6 0.0207(10) 0.0184(12) 0.0131(9) 0.0038(9) -0.0045(7) 0.0014(8) C7 0.0192(10) 0.0170(12) 0.0177(9) 0.0013(9) -0.0048(8) 0.0011(8) C8 0.0202(10) 0.0098(11) 0.0212(10) 0.0020(9) -0.0043(8) 0.0022(8) C9 0.0244(10) 0.0079(11) 0.0181(9) 0.0041(9) -0.0005(8) -0.0004(8) C10 0.0224(10) 0.0085(11) 0.0202(10) 0.0012(9) 0.0000(8) -0.0032(8) C11 0.0208(10) 0.0105(11) 0.0205(10) 0.0011(9) 0.0001(8) -0.0063(8) C12 0.0209(10) 0.0129(12) 0.0163(9) 0.0025(9) 0.0010(7) -0.0053(8) C13 0.0175(9) 0.0164(12) 0.0168(9) -0.0001(9) 0.0027(7) -0.0066(8) C14 0.0175(9) 0.0179(12) 0.0136(9) -0.0004(8) 0.0023(7) -0.0041(8) C15 0.0232(10) 0.0160(12) 0.0132(9) 0.0004(8) -0.0010(7) -0.0023(8) C16 0.0226(10) 0.0191(12) 0.0098(8) -0.0035(8) -0.0009(7) -0.0025(8) C17 0.0226(10) 0.0213(13) 0.0107(9) -0.0031(9) -0.0054(7) -0.0018(8) C18 0.0210(10) 0.0192(12) 0.0144(9) -0.0050(9) -0.0055(7) -0.0032(8) C19 0.0162(9) 0.0215(12) 0.0187(10) -0.0039(9) -0.0067(7) -0.0045(8) C20 0.0170(9) 0.0230(13) 0.0170(9) -0.0012(9) -0.0088(7) -0.0012(8) C21 0.0129(9) 0.0203(12) 0.0208(10) -0.0017(9) -0.0070(7) -0.0006(8) C22 0.0129(9) 0.0186(12) 0.0202(10) 0.0005(9) -0.0060(7) 0.0014(8) C23 0.0123(9) 0.0169(12) 0.0210(10) 0.0011(9) -0.0031(7) 0.0006(8) C24 0.0169(9) 0.0138(11) 0.0178(9) -0.0003(9) -0.0012(7) 0.0019(8) C25 0.0189(10) 0.0098(11) 0.0217(10) -0.0008(9) -0.0010(8) 0.0025(8) C26 0.0216(10) 0.0098(11) 0.0179(9) -0.0026(8) -0.0005(8) -0.0003(8) C27 0.0214(10) 0.0086(11) 0.0207(10) -0.0016(9) -0.0017(8) -0.0032(8) C28 0.0187(10) 0.0146(12) 0.0201(10) -0.0044(9) -0.0021(8) -0.0048(8) C29 0.0177(9) 0.0147(12) 0.0195(10) -0.0023(9) 0.0007(7) -0.0074(8) C30 0.0147(9) 0.0167(12) 0.0195(10) -0.0020(9) -0.0028(7) -0.0059(8) C31 0.0143(9) 0.0142(11) 0.0181(9) -0.0007(9) -0.0007(7) -0.0051(7) C32 0.0106(8) 0.0168(12) 0.0182(9) -0.0022(9) -0.0001(7) -0.0030(7) C33 0.0150(9) 0.0172(12) 0.0143(9) -0.0008(8) 0.0023(7) -0.0038(8) C34 0.0167(9) 0.0162(12) 0.0131(9) -0.0020(8) 0.0010(7) -0.0005(8) C35 0.0200(10) 0.0168(12) 0.0124(9) -0.0054(8) -0.0006(7) -0.0020(8) C36 0.0212(10) 0.0129(11) 0.0140(9) -0.0045(8) -0.0018(7) -0.0021(8) C37 0.0212(10) 0.0158(12) 0.0163(9) -0.0048(9) -0.0044(7) -0.0052(8) C38 0.0190(10) 0.0138(11) 0.0217(10) -0.0049(9) -0.0031(8) -0.0065(8) C39 0.0151(9) 0.0176(12) 0.0218(10) -0.0024(9) -0.0058(7) -0.0059(8) C40 0.0139(9) 0.0176(12) 0.0225(10) -0.0007(9) -0.0029(7) -0.0064(8) C41 0.0109(9) 0.0201(12) 0.0227(10) -0.0016(9) -0.0046(7) -0.0022(8) C42 0.0108(9) 0.0188(12) 0.0216(10) -0.0011(9) -0.0011(7) -0.0021(8) C43 0.0125(9) 0.0163(12) 0.0198(10) -0.0011(9) 0.0016(7) -0.0018(7) C44 0.0165(9) 0.0160(12) 0.0169(9) -0.0011(9) -0.0010(7) 0.0005(8) C45 0.0174(9) 0.0150(12) 0.0148(9) -0.0028(9) 0.0006(7) 0.0023(8) C46 0.0184(9) 0.0129(11) 0.0159(9) -0.0039(8) 0.0003(7) 0.0007(8) C47 0.0191(10) 0.0156(12) 0.0138(9) -0.0035(8) -0.0019(7) -0.0016(8) C48 0.0170(9) 0.0172(12) 0.0171(9) -0.0063(9) -0.0027(7) -0.0033(8) C49 0.0168(9) 0.0189(12) 0.0134(9) -0.0029(8) -0.0047(7) -0.0030(8) C50 0.0126(9) 0.0189(12) 0.0166(9) -0.0038(9) -0.0038(7) -0.0037(7) C51 0.0129(9) 0.0162(11) 0.0152(9) -0.0005(8) -0.0049(7) -0.0010(7) C52 0.0101(8) 0.0151(11) 0.0180(9) -0.0014(8) -0.0026(7) -0.0017(7) C53 0.0134(9) 0.0132(11) 0.0148(9) -0.0002(8) -0.0015(7) -0.0006(7) C54 0.0168(9) 0.0117(11) 0.0147(9) -0.0017(8) -0.0001(7) 0.0002(7) C55 0.0185(9) 0.0086(11) 0.0161(9) -0.0019(8) -0.0008(7) -0.0002(7) C56 0.0167(9) 0.0127(11) 0.0165(9) -0.0003(8) -0.0011(7) -0.0038(8) C57 0.0163(9) 0.0112(11) 0.0214(10) -0.0010(9) -0.0006(7) -0.0052(7) C58 0.0170(9) 0.0114(11) 0.0192(10) 0.0026(9) -0.0005(7) -0.0058(8) C59 0.0146(9) 0.0134(11) 0.0210(10) 0.0004(9) -0.0002(7) -0.0060(8) C60 0.0145(9) 0.0153(12) 0.0167(9) 0.0024(9) 0.0013(7) -0.0031(8) C61 0.0177(9) 0.0162(12) 0.0122(9) 0.0021(8) 0.0014(7) -0.0028(8) C62 0.0173(9) 0.0185(12) 0.0099(8) -0.0001(8) 0.0003(7) 0.0004(8) C63 0.0192(10) 0.0161(12) 0.0103(8) -0.0007(8) -0.0013(7) 0.0003(8) C64 0.0171(9) 0.0169(12) 0.0113(8) -0.0016(8) -0.0046(7) -0.0006(8) C65 0.0157(9) 0.0156(11) 0.0106(8) 0.0012(8) -0.0032(7) -0.0002(8) C66 0.0146(9) 0.0146(11) 0.0125(8) 0.0008(8) -0.0047(7) -0.0005(7) C67 0.0147(9) 0.0120(11) 0.0136(9) 0.0013(8) -0.0028(7) 0.0013(7) C68 0.0165(9) 0.0106(11) 0.0134(9) 0.0018(8) -0.0009(7) -0.0002(7) C69 0.0162(9) 0.0107(11) 0.0163(9) 0.0036(8) -0.0005(7) -0.0028(7) C70 0.0170(9) 0.0136(11) 0.0116(8) 0.0027(8) -0.0014(7) -0.0012(8) C71 0.0235(11) 0.0197(13) 0.0231(11) 0.0047(10) -0.0024(8) -0.0009(9) C72 0.0254(12) 0.0360(16) 0.0300(12) 0.0064(12) -0.0110(9) -0.0062(10) C73 0.0270(11) 0.0219(13) 0.0143(9) -0.0024(9) 0.0001(8) -0.0021(9) C74 0.0403(14) 0.0273(15) 0.0166(10) 0.0013(10) 0.0052(9) -0.0095(11) C75 0.0188(10) 0.0200(13) 0.0223(10) 0.0026(9) -0.0009(8) 0.0022(8) C76 0.0251(11) 0.0202(14) 0.0247(11) -0.0022(10) 0.0027(9) 0.0056(9) C77 0.0197(10) 0.0211(13) 0.0146(9) -0.0016(9) 0.0017(7) -0.0026(8) C78 0.0236(11) 0.0230(13) 0.0173(10) -0.0045(9) 0.0003(8) 0.0028(9) C79 0.0199(10) 0.0177(12) 0.0220(10) -0.0021(9) 0.0016(8) -0.0002(8) C80 0.0310(13) 0.0285(15) 0.0245(11) 0.0030(11) 0.0118(10) 0.0035(10) C81 0.0207(10) 0.0251(13) 0.0166(10) -0.0059(9) -0.0010(8) -0.0019(9) C82 0.0304(12) 0.0252(14) 0.0229(11) -0.0098(10) -0.0022(9) -0.0016(10) C83 0.0156(9) 0.0144(11) 0.0187(10) -0.0003(9) 0.0008(7) -0.0020(8) C84 0.0154(9) 0.0187(12) 0.0222(10) 0.0010(9) -0.0027(8) -0.0014(8) C85 0.0204(10) 0.0128(12) 0.0218(10) -0.0011(9) -0.0018(8) -0.0032(8) C86 0.0240(11) 0.0149(13) 0.0383(13) 0.0038(11) 0.0030(9) -0.0037(9) C87 0.070(3) 0.085(4) 0.0226(16) 0.016(2) 0.0028(18) 0.040(3) C88 0.127(5) 0.107(5) 0.043(2) 0.030(3) -0.020(3) 0.021(4) C89 0.080(5) 0.052(5) 0.022(3) 0.016(3) 0.000(3) 0.026(4) C90 0.066(5) 0.054(5) 0.027(3) 0.011(3) -0.009(3) 0.016(4) C91 0.046(4) 0.104(9) 0.033(3) 0.030(4) -0.005(3) 0.016(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F71A C71 1.348(3) . ? F71B C71 1.361(3) . ? F72A C72 1.330(3) . ? F72B C72 1.323(3) . ? F72C C72 1.314(3) . ? F73A C73 1.355(3) . ? F73B C73 1.344(3) . ? F74A C74 1.331(3) . ? F74B C74 1.328(3) . ? F74C C74 1.319(3) . ? F75A C75 1.344(3) . ? F75B C75 1.354(3) . ? F76A C76 1.333(3) . ? F76B C76 1.326(3) . ? F76C C76 1.324(3) . ? F77A C77 1.348(3) . ? F77B C77 1.351(3) . ? F78A C78 1.327(3) . ? F78B C78 1.324(3) . ? F78C C78 1.331(3) . ? F79A C79 1.351(3) . ? F79B C79 1.351(3) . ? F80A C80 1.334(3) . ? F80B C80 1.327(3) . ? F80C C80 1.336(3) . ? F81A C81 1.352(3) . ? F81B C81 1.358(3) . ? F82A C82 1.335(3) . ? F82B C82 1.332(3) . ? F82C C82 1.323(3) . ? F83A C83 1.352(2) . ? F83B C83 1.345(3) . ? F84A C84 1.329(3) . ? F84B C84 1.336(3) . ? F84C C84 1.325(2) . ? F85A C85 1.344(2) . ? F85B C85 1.350(3) . ? F86A C86 1.332(3) . ? F86B C86 1.325(3) . ? F86C C86 1.318(3) . ? C1 C6 1.407(3) . ? C1 C2 1.419(3) . ? C1 C9 1.454(3) . ? C2 C3 1.400(3) . ? C2 C12 1.470(3) . ? C3 C4 1.401(3) . ? C3 C15 1.545(3) . ? C4 C5 1.425(3) . ? C4 C17 1.455(3) . ? C5 C6 1.404(3) . ? C5 C20 1.471(3) . ? C6 C7 1.542(3) . ? C7 C22 1.504(4) . ? C7 C8 1.535(3) . ? C7 C71 1.559(3) . ? C8 C25 1.381(3) . ? C8 C9 1.421(3) . ? C9 C10 1.384(3) . ? C10 C27 1.423(3) . ? C10 C11 1.455(3) . ? C11 C12 1.413(3) . ? C11 C29 1.429(3) . ? C12 C13 1.414(3) . ? C13 C31 1.411(3) . ? C13 C14 1.463(3) . ? C14 C33 1.365(3) . ? C14 C15 1.510(3) . ? C15 C16 1.533(3) . ? C15 C73 1.556(3) . ? C16 C35 1.388(3) . ? C16 C17 1.422(3) . ? C17 C18 1.385(3) . ? C18 C37 1.424(3) . ? C18 C19 1.460(3) . ? C19 C20 1.414(3) . ? C19 C39 1.423(3) . ? C20 C21 1.423(3) . ? C21 C41 1.412(3) . ? C21 C22 1.466(3) . ? C22 C23 1.372(3) . ? C23 C42 1.444(4) . ? C23 C24 1.514(3) . ? C24 C25 1.537(3) . ? C24 C75 1.552(3) . ? C24 C45 1.562(3) . ? C25 C26 1.423(3) . ? C26 C27 1.384(3) . ? C26 C46 1.461(3) . ? C27 C28 1.467(3) . ? C28 C48 1.356(3) . ? C28 C29 1.445(3) . ? C29 C30 1.411(3) . ? C30 C31 1.419(3) . ? C30 C50 1.447(3) . ? C31 C32 1.450(3) . ? C32 C52 1.359(3) . ? C32 C33 1.461(3) . ? C33 C34 1.509(3) . ? C34 C35 1.538(3) . ? C34 C77 1.559(3) . ? C34 C54 1.562(3) . ? C35 C36 1.418(3) . ? C36 C37 1.384(3) . ? C36 C55 1.471(3) . ? C37 C38 1.462(3) . ? C38 C57 1.366(3) . ? C38 C39 1.449(3) . ? C39 C40 1.413(3) . ? C40 C41 1.417(3) . ? C40 C59 1.449(3) . ? C41 C42 1.448(3) . ? C42 C43 1.367(3) . ? C43 C60 1.435(3) . ? C43 C44 1.542(3) . ? C44 C45 1.513(4) . ? C44 C62 1.545(3) . ? C44 C79 1.570(3) . ? C45 C46 1.359(3) . ? C46 C47 1.522(3) . ? C47 C63 1.518(3) . ? C47 C48 1.541(3) . ? C47 C81 1.546(3) . ? C48 C49 1.433(3) . ? C49 C50 1.422(3) . ? C49 C64 1.423(3) . ? C50 C51 1.421(3) . ? C51 C66 1.415(3) . ? C51 C52 1.438(3) . ? C52 C53 1.531(3) . ? C53 C54 1.533(3) . ? C53 C67 1.539(3) . ? C53 C83 1.559(3) . ? C54 C55 1.356(3) . ? C55 C56 1.523(3) . ? C56 C68 1.528(3) . ? C56 C57 1.538(3) . ? C56 C85 1.544(3) . ? C57 C58 1.429(3) . ? C58 C59 1.417(3) . ? C58 C69 1.424(3) . ? C59 C60 1.422(3) . ? C60 C61 1.418(3) . ? C61 C70 1.421(3) . ? C61 C62 1.437(3) . ? C62 C63 1.361(3) . ? C63 C64 1.441(3) . ? C64 C65 1.412(3) . ? C65 C66 1.418(3) . ? C65 C70 1.443(3) . ? C66 C67 1.446(3) . ? C67 C68 1.355(3) . ? C68 C69 1.443(3) . ? C69 C70 1.411(3) . ? C71 C72 1.529(3) . ? C73 C74 1.526(4) . ? C75 C76 1.541(3) . ? C77 C78 1.547(3) . ? C79 C80 1.536(4) . ? C81 C82 1.526(4) . ? C83 C84 1.549(3) . ? C85 C86 1.534(3) . ? C87 C91 1.199(13) . ? C87 C90 1.228(11) . ? C87 C89 1.468(12) . ? C87 C89 1.472(10) 2_866 ? C88 C89 1.310(12) . ? C88 C90 1.557(12) . ? C88 C91 1.578(14) 2_866 ? C89 C91 1.254(11) 2_866 ? C89 C90 1.290(10) . ? C89 C87 1.472(10) 2_866 ? C89 C89 1.76(2) 2_866 ? C91 C89 1.254(11) 2_866 ? C91 C88 1.578(14) 2_866 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C6 C1 C2 122.2(2) . . ? C6 C1 C9 108.58(19) . . ? C2 C1 C9 121.97(19) . . ? C3 C2 C1 115.9(2) . . ? C3 C2 C12 119.47(19) . . ? C1 C2 C12 118.28(18) . . ? C2 C3 C4 120.70(19) . . ? C2 C3 C15 124.40(19) . . ? C4 C3 C15 109.72(19) . . ? C3 C4 C5 122.0(2) . . ? C3 C4 C17 108.62(19) . . ? C5 C4 C17 122.3(2) . . ? C6 C5 C4 116.0(2) . . ? C6 C5 C20 119.51(19) . . ? C4 C5 C20 117.9(2) . . ? C5 C6 C1 120.21(19) . . ? C5 C6 C7 124.7(2) . . ? C1 C6 C7 109.77(19) . . ? C22 C7 C8 107.96(18) . . ? C22 C7 C6 108.84(18) . . ? C8 C7 C6 101.24(17) . . ? C22 C7 C71 118.12(19) . . ? C8 C7 C71 108.53(19) . . ? C6 C7 C71 110.79(17) . . ? C25 C8 C9 119.82(19) . . ? C25 C8 C7 123.3(2) . . ? C9 C8 C7 108.82(18) . . ? C10 C9 C8 121.15(19) . . ? C10 C9 C1 119.14(19) . . ? C8 C9 C1 109.59(19) . . ? C9 C10 C27 119.1(2) . . ? C9 C10 C11 120.03(18) . . ? C27 C10 C11 109.00(18) . . ? C12 C11 C29 121.27(19) . . ? C12 C11 C10 121.55(19) . . ? C29 C11 C10 107.66(18) . . ? C11 C12 C13 116.45(19) . . ? C11 C12 C2 118.65(18) . . ? C13 C12 C2 117.62(19) . . ? C31 C13 C12 121.17(18) . . ? C31 C13 C14 107.59(19) . . ? C12 C13 C14 123.28(19) . . ? C33 C14 C13 109.74(18) . . ? C33 C14 C15 124.7(2) . . ? C13 C14 C15 120.76(19) . . ? C14 C15 C16 107.46(18) . . ? C14 C15 C3 108.89(16) . . ? C16 C15 C3 101.39(18) . . ? C14 C15 C73 116.80(18) . . ? C16 C15 C73 111.83(17) . . ? C3 C15 C73 109.33(18) . . ? C35 C16 C17 119.0(2) . . ? C35 C16 C15 123.90(19) . . ? C17 C16 C15 108.56(19) . . ? C18 C17 C16 121.4(2) . . ? C18 C17 C4 119.00(19) . . ? C16 C17 C4 109.7(2) . . ? C17 C18 C37 119.26(19) . . ? C17 C18 C19 119.8(2) . . ? C37 C18 C19 108.98(19) . . ? C20 C19 C39 121.65(19) . . ? C20 C19 C18 121.9(2) . . ? C39 C19 C18 107.39(19) . . ? C19 C20 C21 116.2(2) . . ? C19 C20 C5 118.62(19) . . ? C21 C20 C5 117.4(2) . . ? C41 C21 C20 120.9(2) . . ? C41 C21 C22 107.96(18) . . ? C20 C21 C22 122.9(2) . . ? C23 C22 C21 108.6(2) . . ? C23 C22 C7 125.1(2) . . ? C21 C22 C7 121.35(19) . . ? C22 C23 C42 108.54(19) . . ? C22 C23 C24 124.2(2) . . ? C42 C23 C24 121.55(19) . . ? C23 C24 C25 107.51(17) . . ? C23 C24 C75 110.97(17) . . ? C25 C24 C75 114.71(18) . . ? C23 C24 C45 109.01(18) . . ? C25 C24 C45 101.15(17) . . ? C75 C24 C45 112.92(17) . . ? C8 C25 C26 118.9(2) . . ? C8 C25 C24 124.3(2) . . ? C26 C25 C24 108.79(19) . . ? C27 C26 C25 121.4(2) . . ? C27 C26 C46 120.58(19) . . ? C25 C26 C46 108.06(19) . . ? C26 C27 C10 119.32(19) . . ? C26 C27 C28 119.9(2) . . ? C10 C27 C28 107.20(17) . . ? C48 C28 C29 120.5(2) . . ? C48 C28 C27 121.4(2) . . ? C29 C28 C27 107.73(18) . . ? C30 C29 C11 121.14(18) . . ? C30 C29 C28 121.2(2) . . ? C11 C29 C28 108.40(18) . . ? C29 C30 C31 116.15(19) . . ? C29 C30 C50 118.29(19) . . ? C31 C30 C50 117.94(19) . . ? C13 C31 C30 121.88(19) . . ? C13 C31 C32 107.19(18) . . ? C30 C31 C32 122.2(2) . . ? C52 C32 C31 119.41(18) . . ? C52 C32 C33 123.6(2) . . ? C31 C32 C33 107.74(18) . . ? C14 C33 C32 107.67(18) . . ? C14 C33 C34 125.48(18) . . ? C32 C33 C34 121.26(19) . . ? C33 C34 C35 106.87(17) . . ? C33 C34 C77 111.35(18) . . ? C35 C34 C77 112.99(16) . . ? C33 C34 C54 109.37(16) . . ? C35 C34 C54 101.08(17) . . ? C77 C34 C54 114.49(17) . . ? C16 C35 C36 119.48(19) . . ? C16 C35 C34 123.9(2) . . ? C36 C35 C34 108.79(18) . . ? C37 C36 C35 121.4(2) . . ? C37 C36 C55 120.52(19) . . ? C35 C36 C55 108.35(18) . . ? C36 C37 C18 119.1(2) . . ? C36 C37 C38 120.17(19) . . ? C18 C37 C38 107.34(18) . . ? C57 C38 C39 120.10(19) . . ? C57 C38 C37 121.05(19) . . ? C39 C38 C37 107.5(2) . . ? C40 C39 C19 121.1(2) . . ? C40 C39 C38 121.1(2) . . ? C19 C39 C38 108.74(19) . . ? C39 C40 C41 116.1(2) . . ? C39 C40 C59 118.48(18) . . ? C41 C40 C59 118.13(19) . . ? C21 C41 C40 122.08(19) . . ? C21 C41 C42 106.94(19) . . ? C40 C41 C42 122.10(19) . . ? C43 C42 C23 123.7(2) . . ? C43 C42 C41 119.4(2) . . ? C23 C42 C41 107.93(19) . . ? C42 C43 C60 119.56(19) . . ? C42 C43 C44 122.9(2) . . ? C60 C43 C44 110.77(17) . . ? C45 C44 C43 108.98(17) . . ? C45 C44 C62 108.70(18) . . ? C43 C44 C62 98.67(16) . . ? C45 C44 C79 114.67(17) . . ? C43 C44 C79 110.32(18) . . ? C62 C44 C79 114.25(17) . . ? C46 C45 C44 123.57(19) . . ? C46 C45 C24 109.1(2) . . ? C44 C45 C24 124.12(19) . . ? C45 C46 C26 111.12(19) . . ? C45 C46 C47 124.4(2) . . ? C26 C46 C47 121.00(19) . . ? C63 C47 C46 108.36(17) . . ? C63 C47 C48 100.44(16) . . ? C46 C47 C48 110.27(17) . . ? C63 C47 C81 111.60(18) . . ? C46 C47 C81 113.06(16) . . ? C48 C47 C81 112.35(17) . . ? C28 C48 C49 119.40(19) . . ? C28 C48 C47 122.98(19) . . ? C49 C48 C47 109.8(2) . . ? C50 C49 C64 121.18(19) . . ? C50 C49 C48 121.6(2) . . ? C64 C49 C48 108.62(18) . . ? C51 C50 C49 116.2(2) . . ? C51 C50 C30 118.03(18) . . ? C49 C50 C30 118.51(19) . . ? C66 C51 C50 121.42(18) . . ? C66 C51 C52 107.96(18) . . ? C50 C51 C52 122.4(2) . . ? C32 C52 C51 119.43(19) . . ? C32 C52 C53 123.60(18) . . ? C51 C52 C53 110.51(18) . . ? C52 C53 C54 109.05(17) . . ? C52 C53 C67 99.50(15) . . ? C54 C53 C67 108.95(16) . . ? C52 C53 C83 111.53(16) . . ? C54 C53 C83 114.12(16) . . ? C67 C53 C83 112.68(17) . . ? C55 C54 C53 122.36(19) . . ? C55 C54 C34 109.59(18) . . ? C53 C54 C34 124.03(18) . . ? C54 C55 C36 110.5(2) . . ? C54 C55 C56 125.49(18) . . ? C36 C55 C56 120.73(18) . . ? C55 C56 C68 107.98(17) . . ? C55 C56 C57 110.20(17) . . ? C68 C56 C57 100.21(15) . . ? C55 C56 C85 109.86(16) . . ? C68 C56 C85 115.62(18) . . ? C57 C56 C85 112.54(17) . . ? C38 C57 C58 119.46(19) . . ? C38 C57 C56 123.04(19) . . ? C58 C57 C56 110.27(17) . . ? C59 C58 C69 120.81(18) . . ? C59 C58 C57 121.98(19) . . ? C69 C58 C57 108.56(17) . . ? C58 C59 C60 116.70(18) . . ? C58 C59 C40 118.38(18) . . ? C60 C59 C40 118.15(19) . . ? C61 C60 C59 121.21(18) . . ? C61 C60 C43 108.05(18) . . ? C59 C60 C43 122.13(19) . . ? C60 C61 C70 120.79(18) . . ? C60 C61 C62 109.45(18) . . ? C70 C61 C62 122.26(19) . . ? C63 C62 C61 119.05(18) . . ? C63 C62 C44 123.9(2) . . ? C61 C62 C44 109.92(17) . . ? C62 C63 C64 119.8(2) . . ? C62 C63 C47 123.35(18) . . ? C64 C63 C47 109.95(19) . . ? C65 C64 C49 121.12(18) . . ? C65 C64 C63 122.01(19) . . ? C49 C64 C63 109.06(19) . . ? C64 C65 C66 116.8(2) . . ? C64 C65 C70 118.22(17) . . ? C66 C65 C70 118.15(18) . . ? C51 C66 C65 121.16(19) . . ? C51 C66 C67 109.59(17) . . ? C65 C66 C67 121.71(19) . . ? C68 C67 C66 119.54(18) . . ? C68 C67 C53 124.66(17) . . ? C66 C67 C53 109.08(18) . . ? C67 C68 C69 119.44(18) . . ? C67 C68 C56 123.19(18) . . ? C69 C68 C56 109.71(16) . . ? C70 C69 C58 121.26(18) . . ? C70 C69 C68 122.14(19) . . ? C58 C69 C68 109.14(17) . . ? C69 C70 C61 117.01(18) . . ? C69 C70 C65 118.14(18) . . ? C61 C70 C65 117.89(19) . . ? F71A C71 F71B 106.5(2) . . ? F71A C71 C72 106.98(19) . . ? F71B C71 C72 107.26(19) . . ? F71A C71 C7 110.63(18) . . ? F71B C71 C7 109.09(18) . . ? C72 C71 C7 115.9(2) . . ? F72C C72 F72B 108.9(3) . . ? F72C C72 F72A 108.8(2) . . ? F72B C72 F72A 108.0(2) . . ? F72C C72 C71 110.8(2) . . ? F72B C72 C71 109.7(2) . . ? F72A C72 C71 110.6(2) . . ? F73B C73 F73A 106.94(18) . . ? F73B C73 C74 106.9(2) . . ? F73A C73 C74 106.2(2) . . ? F73B C73 C15 110.25(19) . . ? F73A C73 C15 108.21(19) . . ? C74 C73 C15 117.78(18) . . ? F74C C74 F74B 109.1(2) . . ? F74C C74 F74A 107.9(2) . . ? F74B C74 F74A 107.4(2) . . ? F74C C74 C73 110.9(2) . . ? F74B C74 C73 111.5(2) . . ? F74A C74 C73 110.0(2) . . ? F75A C75 F75B 107.54(19) . . ? F75A C75 C76 106.41(19) . . ? F75B C75 C76 106.88(18) . . ? F75A C75 C24 109.21(17) . . ? F75B C75 C24 109.17(19) . . ? C76 C75 C24 117.21(19) . . ? F76C C76 F76B 107.9(2) . . ? F76C C76 F76A 108.13(19) . . ? F76B C76 F76A 108.2(2) . . ? F76C C76 C75 112.0(2) . . ? F76B C76 C75 110.75(19) . . ? F76A C76 C75 109.7(2) . . ? F77A C77 F77B 107.43(18) . . ? F77A C77 C78 106.83(17) . . ? F77B C77 C78 106.09(17) . . ? F77A C77 C34 110.01(16) . . ? F77B C77 C34 108.22(17) . . ? C78 C77 C34 117.78(19) . . ? F78B C78 F78A 108.6(2) . . ? F78B C78 F78C 108.26(18) . . ? F78A C78 F78C 108.03(18) . . ? F78B C78 C77 111.00(18) . . ? F78A C78 C77 111.11(18) . . ? F78C C78 C77 109.8(2) . . ? F79B C79 F79A 107.81(17) . . ? F79B C79 C80 106.0(2) . . ? F79A C79 C80 105.35(19) . . ? F79B C79 C44 109.79(17) . . ? F79A C79 C44 109.7(2) . . ? C80 C79 C44 117.68(18) . . ? F80B C80 F80A 108.7(2) . . ? F80B C80 F80C 108.6(2) . . ? F80A C80 F80C 107.2(2) . . ? F80B C80 C79 111.4(2) . . ? F80A C80 C79 109.9(2) . . ? F80C C80 C79 111.0(2) . . ? F81A C81 F81B 107.53(19) . . ? F81A C81 C82 107.41(18) . . ? F81B C81 C82 106.94(18) . . ? F81A C81 C47 108.83(18) . . ? F81B C81 C47 108.79(17) . . ? C82 C81 C47 117.0(2) . . ? F82C C82 F82B 108.6(2) . . ? F82C C82 F82A 108.15(19) . . ? F82B C82 F82A 107.4(2) . . ? F82C C82 C81 110.8(2) . . ? F82B C82 C81 111.37(19) . . ? F82A C82 C81 110.4(2) . . ? F83B C83 F83A 107.82(16) . . ? F83B C83 C84 105.17(18) . . ? F83A C83 C84 106.18(16) . . ? F83B C83 C53 110.27(16) . . ? F83A C83 C53 109.12(18) . . ? C84 C83 C53 117.80(16) . . ? F84C C84 F84A 108.49(19) . . ? F84C C84 F84B 108.11(17) . . ? F84A C84 F84B 108.06(17) . . ? F84C C84 C83 109.46(17) . . ? F84A C84 C83 111.18(17) . . ? F84B C84 C83 111.45(19) . . ? F85A C85 F85B 108.07(18) . . ? F85A C85 C86 105.89(19) . . ? F85B C85 C86 106.70(19) . . ? F85A C85 C56 109.65(18) . . ? F85B C85 C56 109.13(18) . . ? C86 C85 C56 117.04(17) . . ? F86C C86 F86B 108.6(2) . . ? F86C C86 F86A 108.2(2) . . ? F86B C86 F86A 107.4(2) . . ? F86C C86 C85 111.4(2) . . ? F86B C86 C85 111.4(2) . . ? F86A C86 C85 109.76(19) . . ? C91 C87 C90 175.4(7) . . ? C91 C87 C89 128.2(7) . . ? C90 C87 C89 56.3(6) . . ? C91 C87 C89 54.9(7) . 2_866 ? C90 C87 C89 129.7(7) . 2_866 ? C89 C87 C89 73.4(8) . 2_866 ? C89 C88 C90 52.6(6) . . ? C89 C88 C91 50.4(6) . 2_866 ? C90 C88 C91 103.0(8) . 2_866 ? C91 C89 C90 149.5(13) 2_866 . ? C91 C89 C88 76.0(10) 2_866 . ? C90 C89 C88 73.6(8) . . ? C91 C89 C87 158.1(11) 2_866 . ? C90 C89 C87 52.4(6) . . ? C88 C89 C87 126.0(7) . . ? C91 C89 C87 51.4(7) 2_866 2_866 ? C90 C89 C87 159.0(11) . 2_866 ? C88 C89 C87 127.4(8) . 2_866 ? C87 C89 C87 106.6(8) . 2_866 ? C91 C89 C89 104.6(9) 2_866 2_866 ? C90 C89 C89 105.8(10) . 2_866 ? C88 C89 C89 179.4(9) . 2_866 ? C87 C89 C89 53.4(6) . 2_866 ? C87 C89 C89 53.2(5) 2_866 2_866 ? C87 C90 C89 71.3(8) . . ? C87 C90 C88 125.1(7) . . ? C89 C90 C88 53.8(6) . . ? C87 C91 C89 73.7(8) . 2_866 ? C87 C91 C88 127.3(7) . 2_866 ? C89 C91 C88 53.6(6) 2_866 2_866 ? _diffrn_measured_fraction_theta_max 0.738 _diffrn_reflns_theta_full 36.20 _diffrn_measured_fraction_theta_full 0.861 _refine_diff_density_max 0.592 _refine_diff_density_min -0.398 _refine_diff_density_rms 0.068 # Attachment '705092.CIF' data_p1p9p1 _database_code_depnum_ccdc_archive 'CCDC 705092' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C90 H5 F40' _chemical_formula_weight 1845.94 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.3273(2) _cell_length_b 15.0574(2) _cell_length_c 18.0814(3) _cell_angle_alpha 72.4393(8) _cell_angle_beta 77.0418(8) _cell_angle_gamma 65.2740(10) _cell_volume 3122.02(8) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 20000 _cell_measurement_theta_min 5 _cell_measurement_theta_max 30 _exptl_crystal_description needle _exptl_crystal_colour brown _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.964 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1810 _exptl_absorpt_coefficient_mu 0.198 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90500 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL 14.1, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22350 _diffrn_reflns_av_R_equivalents 0.0650 _diffrn_reflns_av_sigmaI/netI 0.0511 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.49 _diffrn_reflns_theta_max 33.94 _reflns_number_total 9683 _reflns_number_gt 8483 _reflns_threshold_expression >2sigma(I) _computing_data_collection DENZO _computing_cell_refinement HKL2000 _computing_data_reduction HKL2000 _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+4.5000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9683 _refine_ls_number_parameters 1200 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0842 _refine_ls_R_factor_gt 0.0769 _refine_ls_wR_factor_ref 0.1979 _refine_ls_wR_factor_gt 0.1932 _refine_ls_goodness_of_fit_ref 1.161 _refine_ls_restrained_S_all 1.161 _refine_ls_shift/su_max 0.015 _refine_ls_shift/su_mean 0.001 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 F71A F 0.9622(2) 0.39491(18) 0.70456(17) 0.0551(7) Uani 1 1 d . . . F71B F 1.0233(2) 0.2394(2) 0.77125(19) 0.0648(8) Uani 1 1 d . . . F72A F 1.0084(2) 0.3321(3) 0.57086(19) 0.0722(9) Uani 1 1 d . . . F72B F 1.0679(2) 0.1773(2) 0.6346(2) 0.0797(10) Uani 1 1 d . . . F72C F 1.1472(2) 0.2749(2) 0.6367(2) 0.0687(8) Uani 1 1 d . . . F73A F 0.8466(2) 0.52554(17) 0.59303(15) 0.0508(6) Uani 1 1 d . . . F73B F 0.7815(3) 0.6065(2) 0.68720(15) 0.0568(7) Uani 1 1 d . . . F74A F 0.6565(2) 0.6506(2) 0.52360(15) 0.0539(7) Uani 1 1 d . . . F74B F 0.7643(2) 0.71839(19) 0.53735(17) 0.0600(7) Uani 1 1 d . . . F74C F 0.6086(2) 0.73800(18) 0.61039(18) 0.0644(8) Uani 1 1 d . . . F75A F 0.6741(2) 0.07490(19) 0.50837(15) 0.0552(7) Uani 1 1 d . . . F75B F 0.6822(2) 0.22114(17) 0.44960(13) 0.0533(7) Uani 1 1 d . . . F76A F 0.8683(2) 0.05941(19) 0.42288(15) 0.0632(8) Uani 1 1 d . . . F76B F 0.8941(2) 0.1512(2) 0.4813(2) 0.0731(9) Uani 1 1 d . . . F76C F 0.8854(2) 0.0083(2) 0.54478(16) 0.0722(9) Uani 1 1 d . . . F77A F 0.8119(2) -0.13383(17) 0.98146(14) 0.0512(6) Uani 1 1 d . . . F77B F 0.9513(3) -0.0712(2) 0.94595(19) 0.0740(9) Uani 1 1 d . . . F78A F 0.7144(3) -0.0138(2) 1.0793(2) 0.0718(9) Uani 1 1 d . . . F78B F 0.8729(5) -0.1275(3) 1.1044(3) 0.0594(16) Uani 0.656(9) 1 d P . . F78C F 0.8543(5) 0.0282(3) 1.0617(3) 0.0530(13) Uani 0.656(9) 1 d P . . F78D F 0.9121(11) 0.0289(7) 1.0126(9) 0.080(4) Uani 0.344(9) 1 d P . . F78E F 0.9466(10) -0.1272(7) 1.0648(6) 0.067(3) Uani 0.344(9) 1 d P . . F79A F 0.1796(2) 0.77365(17) 0.71507(18) 0.0610(8) Uani 1 1 d . . . F79B F 0.3319(2) 0.79126(16) 0.71243(16) 0.0576(7) Uani 1 1 d . . . F80A F 0.1403(5) 0.7547(2) 0.8716(3) 0.143(2) Uani 1 1 d . . . F80B F 0.1593(3) 0.89126(18) 0.80426(17) 0.0762(10) Uani 1 1 d . . . F80C F 0.2906(6) 0.7773(3) 0.8684(3) 0.151(3) Uani 1 1 d . . . F81A F 0.5723(2) -0.0284(2) 0.60921(17) 0.0612(8) Uani 1 1 d . . . F81B F 0.5172(3) -0.08773(17) 0.72943(16) 0.0590(7) Uani 1 1 d . . . F82A F 0.3791(2) -0.04578(18) 0.62804(17) 0.0571(7) Uani 1 1 d . . . F82B F 0.3085(2) 0.0499(2) 0.7105(2) 0.0744(9) Uani 1 1 d . . . F82C F 0.3598(3) 0.1092(2) 0.59171(19) 0.0703(9) Uani 1 1 d . . . F83A F 0.6742(2) -0.17232(15) 0.81988(14) 0.0477(6) Uani 1 1 d . . . F83B F 0.8233(3) -0.17571(17) 0.85192(17) 0.0615(8) Uani 1 1 d . . . F84A F 0.8652(2) -0.27874(16) 0.74777(16) 0.0539(7) Uani 1 1 d . . . F84B F 0.9073(2) -0.14708(19) 0.6975(2) 0.0746(10) Uani 1 1 d . . . F84C F 0.7644(3) -0.15175(19) 0.66773(16) 0.0679(9) Uani 1 1 d . . . F85A F 0.0857(2) 0.66944(16) 0.69163(17) 0.0569(7) Uani 1 1 d . . . F85B F 0.04149(19) 0.53682(16) 0.73381(15) 0.0496(6) Uani 1 1 d . . . F86A F 0.1252(2) 0.48864(19) 0.59329(16) 0.0580(7) Uani 1 1 d . . . F86B F 0.0035(2) 0.63907(19) 0.58637(18) 0.0606(7) Uani 1 1 d . . . F86C F 0.1768(2) 0.6143(2) 0.55260(16) 0.0641(8) Uani 1 1 d . . . C1 C 0.8535(3) 0.2963(3) 0.7195(2) 0.0400(9) Uani 1 1 d . . . C2 C 0.7824(4) 0.3518(3) 0.7826(2) 0.0425(9) Uani 1 1 d . . . C3 C 0.7156(4) 0.4519(3) 0.7598(2) 0.0405(9) Uani 1 1 d . . . C4 C 0.6855(3) 0.5077(3) 0.6758(2) 0.0364(9) Uani 1 1 d . . . C5 C 0.7018(3) 0.4296(3) 0.6308(2) 0.0335(9) Uani 1 1 d . . . C6 C 0.7878(3) 0.3365(3) 0.6477(2) 0.0346(8) Uani 1 1 d . . . C7 C 0.7903(3) 0.2532(3) 0.6235(2) 0.0329(9) Uani 1 1 d . . . C8 C 0.8404(3) 0.1598(3) 0.6817(2) 0.0361(9) Uani 1 1 d . . . C9 C 0.8654(3) 0.1852(3) 0.7421(3) 0.0412(9) Uani 1 1 d . . . C10 C 0.8467(4) 0.1346(3) 0.8177(2) 0.0417(9) Uani 1 1 d . . . C11 C 0.7937(4) 0.1900(3) 0.8791(3) 0.0475(10) Uani 1 1 d . . . C12 C 0.7653(4) 0.2961(3) 0.8620(2) 0.0463(10) Uani 1 1 d . . . C13 C 0.6818(5) 0.3465(3) 0.9151(2) 0.0487(11) Uani 1 1 d . . . C14 C 0.6166(5) 0.4510(3) 0.8915(2) 0.0503(12) Uani 1 1 d . . . C15 C 0.6308(4) 0.5028(3) 0.8140(2) 0.0445(10) Uani 1 1 d . . . C16 C 0.5376(4) 0.5767(3) 0.7760(2) 0.0413(10) Uani 1 1 d . . . C17 C 0.5615(3) 0.5712(2) 0.6938(2) 0.0357(9) Uani 1 1 d . . . C18 C 0.4803(3) 0.5779(2) 0.6577(2) 0.0325(9) Uani 1 1 d . . . C19 C 0.5030(3) 0.5109(2) 0.60681(19) 0.0307(8) Uani 1 1 d . . . C20 C 0.6123(3) 0.4386(2) 0.5935(2) 0.0298(8) Uani 1 1 d . . . C21 C 0.6165(3) 0.3533(2) 0.57279(19) 0.0289(8) Uani 1 1 d . . . C22 C 0.7097(3) 0.2621(2) 0.5843(2) 0.0307(8) Uani 1 1 d . . . C23 C 0.6779(3) 0.1742(2) 0.5864(2) 0.0322(8) Uani 1 1 d . . . C24 C 0.7133(3) 0.0903(2) 0.6592(2) 0.0336(9) Uani 1 1 d . . . C25 C 0.8022(3) 0.0824(3) 0.6987(2) 0.0356(9) Uani 1 1 d . . . C26 C 0.7927(3) 0.0250(3) 0.7757(2) 0.0386(9) Uani 1 1 d . . . C27 C 0.8145(3) 0.0509(3) 0.8353(2) 0.0397(9) Uani 1 1 d . . . C28 C 0.7515(4) 0.0409(3) 0.9178(2) 0.0453(10) Uani 1 1 d . . . C29 C 0.7291(4) 0.1431(3) 0.9338(2) 0.0468(11) Uani 1 1 d . . . C30 C 0.6279(5) 0.1994(3) 0.9738(2) 0.0501(12) Uani 1 1 d . . . C31 C 0.6135(5) 0.2987(3) 0.9695(2) 0.0521(12) Uani 1 1 d . . . C32 C 0.5028(5) 0.3760(3) 0.9791(2) 0.0552(13) Uani 1 1 d . . . C33 C 0.5061(5) 0.4707(3) 0.9306(2) 0.0506(12) Uani 1 1 d . . . C34 C 0.4154(4) 0.5409(3) 0.8922(2) 0.0504(12) Uani 1 1 d . . . C35 C 0.4307(4) 0.5975(3) 0.8142(2) 0.0441(11) Uani 1 1 d . . . C36 C 0.3294(4) 0.6302(3) 0.7726(2) 0.0422(10) Uani 1 1 d . . . C37 C 0.3670(3) 0.5965(2) 0.6966(2) 0.0341(9) Uani 1 1 d . . . C38 C 0.3249(3) 0.5440(2) 0.6717(2) 0.0334(8) Uani 1 1 d . . . C39 C 0.4083(3) 0.4891(2) 0.61643(19) 0.0298(8) Uani 1 1 d . . . C40 C 0.4142(3) 0.3949(2) 0.6098(2) 0.0297(8) Uani 1 1 d . . . C41 C 0.5185(3) 0.3320(2) 0.58048(19) 0.0299(8) Uani 1 1 d . . . C42 C 0.5508(3) 0.2245(2) 0.5971(2) 0.0308(8) Uani 1 1 d . . . C43 C 0.4851(3) 0.1802(2) 0.6478(2) 0.0309(8) Uani 1 1 d . . . C44 C 0.5268(3) 0.0728(2) 0.6997(2) 0.0321(8) Uani 1 1 d . . . C45 C 0.6501(3) 0.0414(2) 0.7070(2) 0.0332(8) Uani 1 1 d . . . C46 C 0.7048(3) -0.0191(2) 0.7845(2) 0.0359(9) Uani 1 1 d . . . C47 C 0.6222(3) 0.0110(3) 0.8531(2) 0.0357(9) Uani 1 1 d . . . C48 C 0.6423(4) 0.0377(3) 0.9122(2) 0.0403(9) Uani 1 1 d . . . C49 C 0.5371(4) 0.1008(3) 0.9481(2) 0.0437(11) Uani 1 1 d . . . C50 C 0.5291(4) 0.1766(3) 0.9824(2) 0.0484(11) Uani 1 1 d . . . C51 C 0.4221(5) 0.2552(3) 0.9867(2) 0.0494(12) Uani 1 1 d . . . C52 C 0.4097(5) 0.3557(3) 0.9880(2) 0.0540(13) Uani 1 1 d . . . C53 C 0.3149(4) 0.4279(3) 0.9487(2) 0.0503(12) Uani 1 1 d . . . C54 C 0.3162(4) 0.5200(3) 0.9009(2) 0.0497(12) Uani 1 1 d . . . C55 C 0.2678(4) 0.5632(3) 0.8280(2) 0.0433(10) Uani 1 1 d . . . C56 C 0.2261(3) 0.5098(3) 0.8029(2) 0.0420(10) Uani 1 1 d . . . C57 C 0.2317(3) 0.5108(3) 0.7167(2) 0.0379(9) Uani 1 1 d . . . C58 C 0.2666(3) 0.3982(2) 0.7216(2) 0.0364(9) Uani 1 1 d . . . C59 C 0.3429(3) 0.3482(2) 0.6649(2) 0.0322(8) Uani 1 1 d . . . C60 C 0.3832(3) 0.2416(2) 0.6861(2) 0.0315(8) Uani 1 1 d . . . C61 C 0.3667(3) 0.1885(2) 0.7643(2) 0.0349(9) Uani 1 1 d . . . C62 C 0.4594(3) 0.0935(2) 0.7778(2) 0.0330(8) Uani 1 1 d . . . C63 C 0.5026(3) 0.0588(2) 0.8463(2) 0.0349(9) Uani 1 1 d . . . C64 C 0.4519(4) 0.1125(3) 0.9084(2) 0.0405(10) Uani 1 1 d . . . C65 C 0.3536(4) 0.2006(3) 0.8991(2) 0.0436(10) Uani 1 1 d . . . C66 C 0.3364(4) 0.2670(3) 0.9462(2) 0.0482(12) Uani 1 1 d . . . C67 C 0.2684(4) 0.3739(3) 0.9215(2) 0.0473(11) Uani 1 1 d . . . C68 C 0.2295(3) 0.4131(3) 0.8505(2) 0.0440(11) Uani 1 1 d . . . C69 C 0.2527(3) 0.3464(3) 0.7983(2) 0.0396(9) Uani 1 1 d . . . C70 C 0.3104(3) 0.2405(3) 0.8242(2) 0.0383(9) Uani 1 1 d . . . C71 C 0.9706(4) 0.3003(3) 0.7074(3) 0.0509(11) Uani 1 1 d . . . C72 C 1.0491(4) 0.2714(4) 0.6353(4) 0.0605(14) Uani 1 1 d . . . C73 C 0.7508(4) 0.5769(3) 0.6329(3) 0.0445(10) Uani 1 1 d . . . C74 C 0.6942(4) 0.6728(3) 0.5747(3) 0.0481(11) Uani 1 1 d . . . C75 C 0.7186(3) 0.1398(3) 0.5083(2) 0.0372(9) Uani 1 1 d . . . C76 C 0.8449(4) 0.0893(3) 0.4897(2) 0.0467(11) Uani 1 1 d . . . C77 C 0.8215(6) -0.0486(4) 0.9792(3) 0.0687(16) Uani 1 1 d . . . C78 C 0.8175(6) -0.0396(5) 1.0582(4) 0.0455(19) Uani 0.656(9) 1 d P . . C78A C 0.9065(18) -0.0510(11) 1.0034(9) 0.068(5) Uani 0.344(9) 1 d P . . C79 C 0.2632(4) 0.7462(3) 0.7563(3) 0.0463(11) Uani 1 1 d . . . C80 C 0.2129(6) 0.7931(3) 0.8277(3) 0.0743(19) Uani 1 1 d . . . C81 C 0.5015(3) -0.0039(3) 0.6727(2) 0.0370(9) Uani 1 1 d . . . C82 C 0.3860(4) 0.0293(3) 0.6492(3) 0.0489(11) Uani 1 1 d . . . C83 C 0.7549(3) -0.1354(3) 0.7960(2) 0.0377(9) Uani 1 1 d . . . C84 C 0.8251(4) -0.1781(3) 0.7248(3) 0.0479(11) Uani 1 1 d . . . C85 C 0.1173(3) 0.5734(3) 0.6870(3) 0.0447(11) Uani 1 1 d . . . C86 C 0.1062(3) 0.5788(3) 0.6034(3) 0.0478(11) Uani 1 1 d . . . C87 C -0.0376(4) 0.4536(3) 0.9616(3) 0.0484(11) Uani 1 1 d . . . C88 C -0.0444(4) 0.5522(4) 0.9309(3) 0.0516(11) Uani 1 1 d . . . H88 H -0.0746 0.5888 0.8828 0.062 Uiso 1 1 calc R . . C89 C -0.0075(4) 0.5975(3) 0.9696(3) 0.0505(12) Uani 1 1 d . . . H89 H -0.0136 0.6651 0.9481 0.061 Uiso 1 1 calc R . . C90 C -0.0759(6) 0.4032(6) 0.9193(4) 0.088(2) Uani 1 1 d . . . H90A H -0.0160 0.3753 0.8801 0.132 Uiso 1 1 calc R . . H90B H -0.1412 0.4526 0.8935 0.132 Uiso 1 1 calc R . . H90C H -0.0954 0.3489 0.9568 0.132 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F71A 0.0552(15) 0.0443(13) 0.0735(17) -0.0074(12) -0.0187(14) -0.0246(12) F71B 0.0616(17) 0.0518(16) 0.0827(19) 0.0098(14) -0.0402(16) -0.0246(13) F72A 0.0418(15) 0.091(2) 0.0700(19) -0.0162(17) -0.0048(15) -0.0146(14) F72B 0.0518(17) 0.0664(19) 0.131(3) -0.0451(19) 0.0073(19) -0.0254(14) F72C 0.0365(14) 0.0564(16) 0.114(3) -0.0165(16) -0.0175(16) -0.0159(12) F73A 0.0428(13) 0.0381(12) 0.0658(15) -0.0085(11) 0.0014(12) -0.0162(10) F73B 0.0753(19) 0.0543(15) 0.0564(15) -0.0076(12) -0.0194(14) -0.0369(14) F74A 0.0620(17) 0.0543(15) 0.0532(14) -0.0029(11) -0.0165(13) -0.0308(13) F74B 0.0549(15) 0.0473(14) 0.0728(17) 0.0047(12) -0.0061(14) -0.0281(12) F74C 0.0585(16) 0.0313(12) 0.089(2) -0.0107(12) 0.0056(15) -0.0131(11) F75A 0.0612(16) 0.0563(15) 0.0592(15) -0.0388(12) 0.0034(13) -0.0204(13) F75B 0.0601(16) 0.0424(13) 0.0352(11) -0.0163(10) -0.0043(11) 0.0060(11) F76A 0.0682(18) 0.0513(15) 0.0505(14) -0.0319(12) 0.0107(13) 0.0010(12) F76B 0.0487(16) 0.0726(19) 0.100(2) -0.0543(17) 0.0309(16) -0.0217(14) F76C 0.0537(16) 0.0584(16) 0.0534(15) -0.0114(13) 0.0060(13) 0.0204(13) F77A 0.0720(17) 0.0308(11) 0.0464(13) -0.0008(9) -0.0161(13) -0.0162(11) F77B 0.086(2) 0.0608(18) 0.0584(18) 0.0020(14) -0.0254(18) -0.0147(16) F78A 0.071(2) 0.0515(16) 0.087(2) 0.0114(15) -0.0308(18) -0.0268(14) F78B 0.079(4) 0.043(2) 0.045(2) 0.0048(17) -0.026(3) -0.013(2) F78C 0.067(3) 0.048(2) 0.049(3) -0.0060(18) -0.025(2) -0.022(2) F78D 0.084(8) 0.061(6) 0.106(10) -0.006(6) -0.041(8) -0.033(5) F78E 0.072(7) 0.064(5) 0.060(6) 0.013(4) -0.035(6) -0.027(5) F79A 0.0622(17) 0.0279(12) 0.0817(19) -0.0199(12) -0.0034(16) -0.0040(11) F79B 0.0728(17) 0.0269(11) 0.0652(16) -0.0096(11) 0.0083(14) -0.0199(11) F80A 0.217(5) 0.0439(17) 0.110(3) -0.0388(18) 0.106(3) -0.040(2) F80B 0.113(3) 0.0278(12) 0.0654(17) -0.0231(12) 0.0140(17) -0.0084(14) F80C 0.253(7) 0.060(2) 0.098(3) -0.057(2) -0.088(4) 0.042(3) F81A 0.0590(16) 0.0602(16) 0.0781(18) -0.0500(14) 0.0113(15) -0.0219(13) F81B 0.094(2) 0.0261(11) 0.0625(15) -0.0024(10) -0.0314(16) -0.0226(12) F82A 0.0755(18) 0.0378(13) 0.0727(17) -0.0129(12) -0.0253(15) -0.0268(12) F82B 0.0518(16) 0.077(2) 0.108(2) -0.0509(18) 0.0101(17) -0.0269(15) F82C 0.092(2) 0.0391(14) 0.088(2) 0.0010(13) -0.0465(19) -0.0252(14) F83A 0.0522(14) 0.0259(10) 0.0597(14) -0.0144(10) 0.0038(12) -0.0118(10) F83B 0.0784(19) 0.0289(12) 0.0698(17) -0.0094(11) -0.0369(16) -0.0006(12) F84A 0.0532(15) 0.0231(11) 0.0717(16) -0.0155(10) -0.0026(13) -0.0005(10) F84B 0.0614(17) 0.0372(13) 0.105(2) -0.0236(14) 0.0258(17) -0.0124(12) F84C 0.085(2) 0.0408(14) 0.0538(15) -0.0234(12) -0.0066(16) 0.0071(13) F85A 0.0405(13) 0.0226(10) 0.0918(19) -0.0180(11) 0.0067(13) -0.0008(9) F85B 0.0370(12) 0.0332(11) 0.0649(15) -0.0120(10) 0.0160(11) -0.0108(9) F86A 0.0572(16) 0.0430(14) 0.0622(16) -0.0149(11) -0.0079(13) -0.0055(11) F86B 0.0346(13) 0.0460(14) 0.0805(18) -0.0049(13) -0.0083(13) -0.0016(10) F86C 0.0455(15) 0.0711(18) 0.0587(16) 0.0085(13) 0.0001(13) -0.0250(13) C1 0.042(2) 0.0309(19) 0.048(2) -0.0044(16) -0.0136(19) -0.0136(16) C2 0.051(2) 0.036(2) 0.048(2) -0.0072(17) -0.019(2) -0.0196(18) C3 0.053(2) 0.0340(19) 0.042(2) -0.0083(16) -0.012(2) -0.0212(17) C4 0.043(2) 0.0270(17) 0.0400(19) -0.0078(14) -0.0060(18) -0.0136(15) C5 0.037(2) 0.0263(17) 0.0344(18) -0.0052(14) -0.0025(17) -0.0112(14) C6 0.0312(19) 0.0290(17) 0.042(2) -0.0065(15) -0.0040(17) -0.0112(14) C7 0.0303(19) 0.0284(17) 0.0360(18) -0.0089(14) -0.0010(17) -0.0076(14) C8 0.0281(18) 0.0289(18) 0.044(2) -0.0082(15) -0.0055(17) -0.0037(14) C9 0.039(2) 0.0304(19) 0.052(2) -0.0034(16) -0.016(2) -0.0100(16) C10 0.044(2) 0.0302(19) 0.050(2) -0.0047(16) -0.019(2) -0.0088(16) C11 0.066(3) 0.036(2) 0.046(2) -0.0010(17) -0.027(2) -0.0196(19) C12 0.065(3) 0.036(2) 0.046(2) -0.0059(17) -0.021(2) -0.0218(19) C13 0.082(3) 0.037(2) 0.036(2) -0.0044(16) -0.025(2) -0.026(2) C14 0.085(3) 0.037(2) 0.039(2) -0.0120(17) -0.013(2) -0.028(2) C15 0.070(3) 0.0310(19) 0.041(2) -0.0107(16) -0.012(2) -0.0229(19) C16 0.068(3) 0.0269(18) 0.0359(19) -0.0111(15) -0.003(2) -0.0231(18) C17 0.048(2) 0.0223(16) 0.0352(18) -0.0064(13) -0.0030(19) -0.0130(15) C18 0.039(2) 0.0193(15) 0.0340(18) -0.0068(13) -0.0018(18) -0.0071(13) C19 0.0358(19) 0.0206(15) 0.0284(16) -0.0062(12) 0.0009(15) -0.0055(13) C20 0.0339(19) 0.0233(16) 0.0281(16) -0.0052(12) -0.0018(16) -0.0083(13) C21 0.0320(18) 0.0260(16) 0.0239(15) -0.0072(12) 0.0001(15) -0.0070(13) C22 0.0302(19) 0.0242(16) 0.0316(17) -0.0081(13) 0.0006(17) -0.0054(13) C23 0.0304(18) 0.0255(16) 0.0359(18) -0.0125(14) -0.0006(16) -0.0040(13) C24 0.034(2) 0.0209(15) 0.0396(19) -0.0150(14) -0.0023(17) -0.0003(13) C25 0.0307(19) 0.0244(17) 0.044(2) -0.0103(14) -0.0053(18) -0.0013(14) C26 0.036(2) 0.0237(17) 0.050(2) -0.0097(15) -0.0085(18) -0.0032(14) C27 0.040(2) 0.0266(18) 0.046(2) -0.0029(15) -0.0161(19) -0.0048(15) C28 0.063(3) 0.0294(19) 0.043(2) -0.0018(16) -0.017(2) -0.0156(18) C29 0.072(3) 0.032(2) 0.038(2) -0.0012(16) -0.025(2) -0.0166(19) C30 0.091(4) 0.032(2) 0.0301(19) -0.0027(15) -0.015(2) -0.025(2) C31 0.093(4) 0.038(2) 0.0303(19) -0.0071(16) -0.020(2) -0.023(2) C32 0.104(4) 0.038(2) 0.0286(19) -0.0142(16) 0.000(2) -0.030(2) C33 0.090(4) 0.036(2) 0.0307(19) -0.0153(16) -0.006(2) -0.024(2) C34 0.084(3) 0.0306(19) 0.037(2) -0.0199(16) 0.007(2) -0.021(2) C35 0.065(3) 0.0251(17) 0.041(2) -0.0165(15) 0.003(2) -0.0141(17) C36 0.058(3) 0.0217(17) 0.040(2) -0.0132(14) 0.009(2) -0.0110(16) C37 0.040(2) 0.0208(15) 0.0330(18) -0.0065(13) 0.0022(16) -0.0063(14) C38 0.0341(19) 0.0193(15) 0.0368(18) -0.0059(13) 0.0028(16) -0.0044(13) C39 0.0328(18) 0.0202(15) 0.0290(16) -0.0057(12) -0.0017(15) -0.0039(13) C40 0.0319(18) 0.0228(16) 0.0312(17) -0.0075(13) -0.0057(15) -0.0053(13) C41 0.0330(19) 0.0232(16) 0.0282(16) -0.0086(13) -0.0024(15) -0.0045(13) C42 0.0334(19) 0.0244(16) 0.0331(17) -0.0122(13) -0.0051(16) -0.0051(13) C43 0.0322(19) 0.0245(16) 0.0348(18) -0.0111(13) -0.0083(16) -0.0046(13) C44 0.0346(19) 0.0215(16) 0.0390(19) -0.0126(14) -0.0013(17) -0.0071(13) C45 0.0338(19) 0.0205(15) 0.0406(19) -0.0134(14) -0.0020(17) -0.0025(13) C46 0.041(2) 0.0223(16) 0.0402(19) -0.0097(14) -0.0050(18) -0.0062(14) C47 0.044(2) 0.0246(16) 0.0357(19) -0.0041(14) -0.0060(18) -0.0110(15) C48 0.057(3) 0.0249(17) 0.0349(19) -0.0016(14) -0.0090(19) -0.0140(16) C49 0.071(3) 0.0264(18) 0.0299(18) -0.0033(14) -0.001(2) -0.0189(18) C50 0.083(3) 0.035(2) 0.0258(17) -0.0051(15) -0.004(2) -0.024(2) C51 0.084(3) 0.032(2) 0.0289(18) -0.0085(15) 0.003(2) -0.023(2) C52 0.097(4) 0.035(2) 0.0256(18) -0.0115(15) 0.007(2) -0.025(2) C53 0.079(3) 0.034(2) 0.0322(19) -0.0171(16) 0.016(2) -0.021(2) C54 0.074(3) 0.0302(19) 0.038(2) -0.0202(16) 0.018(2) -0.0169(19) C55 0.054(2) 0.0221(17) 0.042(2) -0.0148(15) 0.0136(19) -0.0072(16) C56 0.044(2) 0.0259(17) 0.044(2) -0.0137(15) 0.0160(18) -0.0082(15) C57 0.036(2) 0.0227(17) 0.047(2) -0.0119(15) 0.0082(18) -0.0072(14) C58 0.0301(18) 0.0214(16) 0.050(2) -0.0107(15) 0.0044(17) -0.0050(13) C59 0.0290(18) 0.0227(16) 0.0399(19) -0.0084(14) -0.0034(16) -0.0046(13) C60 0.0288(18) 0.0217(16) 0.0422(19) -0.0111(14) -0.0019(16) -0.0065(13) C61 0.0357(19) 0.0230(16) 0.044(2) -0.0110(14) 0.0024(17) -0.0106(14) C62 0.0359(19) 0.0211(16) 0.040(2) -0.0096(14) 0.0006(17) -0.0097(14) C63 0.044(2) 0.0189(15) 0.0385(19) -0.0071(13) -0.0010(17) -0.0104(14) C64 0.057(3) 0.0234(17) 0.0347(19) -0.0057(14) 0.005(2) -0.0153(16) C65 0.056(2) 0.0250(17) 0.040(2) -0.0084(15) 0.0138(19) -0.0153(16) C66 0.067(3) 0.0284(19) 0.036(2) -0.0105(15) 0.019(2) -0.0157(18) C67 0.061(3) 0.0292(18) 0.039(2) -0.0125(16) 0.020(2) -0.0154(18) C68 0.045(2) 0.0248(17) 0.050(2) -0.0155(16) 0.0213(19) -0.0097(15) C69 0.0343(19) 0.0251(17) 0.050(2) -0.0128(15) 0.0115(18) -0.0080(14) C70 0.040(2) 0.0230(16) 0.043(2) -0.0093(14) 0.0109(18) -0.0104(15) C71 0.050(3) 0.035(2) 0.068(3) -0.0010(19) -0.022(2) -0.0169(18) C72 0.041(3) 0.047(3) 0.093(4) -0.016(3) -0.012(3) -0.014(2) C73 0.047(2) 0.037(2) 0.051(2) -0.0111(17) -0.007(2) -0.0169(18) C74 0.051(3) 0.038(2) 0.055(2) -0.0057(18) -0.006(2) -0.0203(19) C75 0.041(2) 0.0284(17) 0.0373(19) -0.0155(15) 0.0009(17) -0.0052(15) C76 0.048(2) 0.036(2) 0.043(2) -0.0200(17) 0.008(2) -0.0035(18) C77 0.105(5) 0.041(3) 0.070(3) 0.010(2) -0.052(4) -0.033(3) C78 0.055(4) 0.033(3) 0.041(3) 0.001(2) -0.009(3) -0.014(3) C78A 0.106(14) 0.051(8) 0.048(9) -0.007(6) -0.008(10) -0.035(9) C79 0.059(3) 0.0258(18) 0.045(2) -0.0124(16) 0.009(2) -0.0114(18) C80 0.116(5) 0.026(2) 0.052(3) -0.0142(19) 0.011(3) -0.006(2) C81 0.043(2) 0.0276(17) 0.0392(19) -0.0145(15) -0.0022(18) -0.0085(15) C82 0.062(3) 0.035(2) 0.059(3) -0.0099(18) -0.017(2) -0.023(2) C83 0.041(2) 0.0233(17) 0.043(2) -0.0055(15) -0.0117(19) -0.0049(15) C84 0.043(2) 0.0244(18) 0.066(3) -0.0150(18) -0.003(2) -0.0018(16) C85 0.040(2) 0.0200(16) 0.060(2) -0.0079(16) 0.011(2) -0.0073(15) C86 0.032(2) 0.033(2) 0.063(3) -0.0011(18) 0.000(2) -0.0068(16) C87 0.040(2) 0.056(3) 0.055(3) -0.030(2) 0.004(2) -0.0173(19) C88 0.042(2) 0.058(3) 0.040(2) -0.0074(19) -0.005(2) -0.007(2) C89 0.048(2) 0.038(2) 0.058(3) -0.0141(19) 0.007(2) -0.0133(18) C90 0.074(4) 0.120(5) 0.106(5) -0.070(4) 0.001(4) -0.046(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F71A C71 1.367(5) . ? F71B C71 1.361(5) . ? F72A C72 1.309(6) . ? F72B C72 1.335(6) . ? F72C C72 1.337(6) . ? F73A C73 1.359(5) . ? F73B C73 1.387(5) . ? F74A C74 1.323(5) . ? F74B C74 1.333(5) . ? F74C C74 1.340(5) . ? F75A C75 1.339(5) . ? F75B C75 1.346(4) . ? F76A C76 1.343(5) . ? F76B C76 1.305(5) . ? F76C C76 1.314(5) . ? F77A C77 1.331(6) . ? F77B C78A 1.135(16) . ? F77B C77 1.622(8) . ? F78A C78 1.261(8) . ? F78B F78E 1.080(10) . ? F78B C78 1.336(7) . ? F78C F78D 1.038(14) . ? F78C C78 1.326(8) . ? F78C C78A 1.659(17) . ? F78D C78A 1.296(18) . ? F78D C78 1.855(14) . ? F78E C78A 1.349(18) . ? F78E C78 1.677(12) . ? F79A C79 1.330(6) . ? F79B C79 1.341(5) . ? F80A C80 1.322(7) . ? F80B C80 1.322(5) . ? F80C C80 1.303(9) . ? F81A C81 1.350(4) . ? F81B C81 1.336(4) . ? F82A C82 1.341(5) . ? F82B C82 1.348(6) . ? F82C C82 1.307(5) . ? F83A C83 1.342(5) . ? F83B C83 1.342(5) . ? F84A C84 1.340(4) . ? F84B C84 1.307(5) . ? F84C C84 1.317(6) . ? F85A C85 1.351(4) . ? F85B C85 1.357(4) . ? F86A C86 1.335(5) . ? F86B C86 1.332(5) . ? F86C C86 1.323(5) . ? C1 C2 1.526(6) . ? C1 C9 1.544(5) . ? C1 C71 1.550(6) . ? C1 C6 1.552(6) . ? C2 C3 1.379(6) . ? C2 C12 1.449(6) . ? C3 C15 1.433(6) . ? C3 C4 1.547(6) . ? C4 C17 1.542(5) . ? C4 C5 1.542(5) . ? C4 C73 1.553(5) . ? C5 C6 1.388(5) . ? C5 C20 1.437(6) . ? C6 C7 1.434(5) . ? C7 C22 1.356(6) . ? C7 C8 1.471(5) . ? C8 C25 1.386(5) . ? C8 C9 1.407(6) . ? C9 C10 1.373(6) . ? C10 C27 1.423(6) . ? C10 C11 1.463(6) . ? C11 C29 1.388(6) . ? C11 C12 1.427(6) . ? C12 C13 1.412(7) . ? C13 C31 1.426(7) . ? C13 C14 1.425(6) . ? C14 C15 1.397(6) . ? C14 C33 1.432(7) . ? C15 C16 1.421(6) . ? C16 C35 1.386(6) . ? C16 C17 1.469(5) . ? C17 C18 1.338(6) . ? C18 C19 1.461(5) . ? C18 C37 1.463(5) . ? C19 C39 1.393(5) . ? C19 C20 1.428(5) . ? C20 C21 1.420(5) . ? C21 C22 1.411(5) . ? C21 C41 1.440(5) . ? C22 C23 1.538(5) . ? C23 C24 1.526(5) . ? C23 C42 1.532(5) . ? C23 C75 1.554(5) . ? C24 C45 1.344(5) . ? C24 C25 1.463(6) . ? C25 C26 1.410(6) . ? C26 C27 1.373(6) . ? C26 C46 1.531(6) . ? C27 C28 1.537(6) . ? C28 C48 1.504(7) . ? C28 C29 1.544(5) . ? C28 C77 1.558(7) . ? C29 C30 1.427(7) . ? C30 C31 1.406(6) . ? C30 C50 1.460(7) . ? C31 C32 1.461(8) . ? C32 C52 1.363(8) . ? C32 C33 1.445(6) . ? C33 C34 1.387(7) . ? C34 C35 1.431(6) . ? C34 C54 1.447(7) . ? C35 C36 1.519(7) . ? C36 C37 1.516(5) . ? C36 C55 1.552(5) . ? C36 C79 1.560(5) . ? C37 C38 1.356(6) . ? C38 C39 1.466(4) . ? C38 C57 1.510(5) . ? C39 C40 1.428(5) . ? C40 C41 1.407(5) . ? C40 C59 1.450(5) . ? C41 C42 1.441(5) . ? C42 C43 1.345(5) . ? C43 C60 1.447(5) . ? C43 C44 1.540(5) . ? C44 C45 1.533(5) . ? C44 C62 1.536(5) . ? C44 C81 1.558(5) . ? C45 C46 1.567(6) . ? C46 C47 1.505(5) . ? C46 C83 1.555(5) . ? C47 C48 1.361(6) . ? C47 C63 1.466(6) . ? C48 C49 1.462(6) . ? C49 C64 1.399(7) . ? C49 C50 1.413(6) . ? C50 C51 1.426(7) . ? C51 C66 1.413(7) . ? C51 C52 1.459(6) . ? C52 C53 1.438(7) . ? C53 C54 1.400(6) . ? C53 C67 1.443(7) . ? C54 C55 1.444(7) . ? C55 C56 1.368(6) . ? C56 C68 1.438(5) . ? C56 C57 1.539(6) . ? C57 C85 1.537(6) . ? C57 C58 1.538(5) . ? C58 C69 1.385(5) . ? C58 C59 1.417(5) . ? C59 C60 1.418(5) . ? C60 C61 1.419(5) . ? C61 C70 1.416(5) . ? C61 C62 1.441(5) . ? C62 C63 1.347(6) . ? C63 C64 1.457(5) . ? C64 C65 1.419(6) . ? C65 C66 1.419(6) . ? C65 C70 1.448(6) . ? C66 C67 1.463(6) . ? C67 C68 1.362(7) . ? C68 C69 1.475(5) . ? C69 C70 1.428(5) . ? C71 C72 1.528(7) . ? C73 C74 1.513(6) . ? C75 C76 1.535(6) . ? C77 C78A 1.29(2) . ? C77 C78 1.461(9) . ? C78 C78A 1.35(2) . ? C79 C80 1.543(6) . ? C81 C82 1.523(7) . ? C83 C84 1.552(6) . ? C85 C86 1.526(7) . ? C87 C89 1.366(7) 2_567 ? C87 C88 1.389(7) . ? C87 C90 1.508(7) . ? C88 C89 1.387(7) . ? C89 C87 1.366(7) 2_567 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C78A F77B C77 52.0(11) . . ? F78E F78B C78 87.2(6) . . ? F78D F78C C78 102.7(7) . . ? F78D F78C C78A 51.3(8) . . ? C78 F78C C78A 52.4(7) . . ? F78C F78D C78A 89.9(11) . . ? F78C F78D C78 44.2(5) . . ? C78A F78D C78 46.7(9) . . ? F78B F78E C78A 103.4(12) . . ? F78B F78E C78 52.7(5) . . ? C78A F78E C78 51.7(9) . . ? C2 C1 C9 111.9(3) . . ? C2 C1 C71 108.3(4) . . ? C9 C1 C71 109.0(3) . . ? C2 C1 C6 108.7(3) . . ? C9 C1 C6 100.3(3) . . ? C71 C1 C6 118.5(3) . . ? C3 C2 C12 119.8(4) . . ? C3 C2 C1 118.3(4) . . ? C12 C2 C1 120.3(3) . . ? C2 C3 C15 121.0(4) . . ? C2 C3 C4 125.2(4) . . ? C15 C3 C4 109.0(3) . . ? C17 C4 C5 111.7(3) . . ? C17 C4 C3 99.9(3) . . ? C5 C4 C3 108.7(3) . . ? C17 C4 C73 110.5(3) . . ? C5 C4 C73 112.5(3) . . ? C3 C4 C73 112.9(3) . . ? C6 C5 C20 118.7(3) . . ? C6 C5 C4 117.8(4) . . ? C20 C5 C4 120.3(3) . . ? C5 C6 C7 120.2(4) . . ? C5 C6 C1 124.9(3) . . ? C7 C6 C1 109.3(3) . . ? C22 C7 C6 121.7(3) . . ? C22 C7 C8 119.9(3) . . ? C6 C7 C8 109.1(4) . . ? C25 C8 C9 120.0(4) . . ? C25 C8 C7 120.2(4) . . ? C9 C8 C7 108.1(3) . . ? C10 C9 C8 118.4(4) . . ? C10 C9 C1 123.2(4) . . ? C8 C9 C1 111.1(3) . . ? C9 C10 C27 121.8(4) . . ? C9 C10 C11 120.0(3) . . ? C27 C10 C11 108.8(4) . . ? C29 C11 C12 122.1(4) . . ? C29 C11 C10 109.2(4) . . ? C12 C11 C10 120.6(4) . . ? C13 C12 C11 115.3(4) . . ? C13 C12 C2 119.0(4) . . ? C11 C12 C2 120.6(4) . . ? C12 C13 C31 120.9(4) . . ? C12 C13 C14 120.5(4) . . ? C31 C13 C14 108.5(5) . . ? C15 C14 C13 119.9(4) . . ? C15 C14 C33 118.7(5) . . ? C13 C14 C33 109.1(4) . . ? C14 C15 C16 120.5(4) . . ? C14 C15 C3 119.8(4) . . ? C16 C15 C3 111.0(4) . . ? C35 C16 C15 120.9(4) . . ? C35 C16 C17 121.0(4) . . ? C15 C16 C17 106.9(3) . . ? C18 C17 C16 119.0(4) . . ? C18 C17 C4 124.1(3) . . ? C16 C17 C4 109.8(4) . . ? C17 C18 C19 120.4(3) . . ? C17 C18 C37 121.6(3) . . ? C19 C18 C37 107.6(3) . . ? C39 C19 C20 122.1(3) . . ? C39 C19 C18 106.9(3) . . ? C20 C19 C18 120.7(4) . . ? C21 C20 C19 114.8(3) . . ? C21 C20 C5 119.1(3) . . ? C19 C20 C5 120.6(3) . . ? C22 C21 C20 120.9(4) . . ? C22 C21 C41 109.2(3) . . ? C20 C21 C41 121.8(3) . . ? C7 C22 C21 118.9(3) . . ? C7 C22 C23 124.0(3) . . ? C21 C22 C23 110.1(3) . . ? C24 C23 C42 107.6(3) . . ? C24 C23 C22 110.5(3) . . ? C42 C23 C22 100.4(3) . . ? C24 C23 C75 114.8(3) . . ? C42 C23 C75 110.6(3) . . ? C22 C23 C75 111.9(3) . . ? C45 C24 C25 111.2(3) . . ? C45 C24 C23 125.5(4) . . ? C25 C24 C23 119.7(3) . . ? C8 C25 C26 121.1(4) . . ? C8 C25 C24 121.4(3) . . ? C26 C25 C24 108.1(3) . . ? C27 C26 C25 119.1(4) . . ? C27 C26 C46 123.8(4) . . ? C25 C26 C46 109.2(4) . . ? C26 C27 C10 119.2(4) . . ? C26 C27 C28 123.7(4) . . ? C10 C27 C28 109.0(3) . . ? C48 C28 C27 107.7(3) . . ? C48 C28 C29 108.6(4) . . ? C27 C28 C29 101.0(3) . . ? C48 C28 C77 114.3(4) . . ? C27 C28 C77 113.0(4) . . ? C29 C28 C77 111.4(4) . . ? C11 C29 C30 121.4(4) . . ? C11 C29 C28 110.1(4) . . ? C30 C29 C28 123.5(4) . . ? C31 C30 C29 115.3(4) . . ? C31 C30 C50 118.3(5) . . ? C29 C30 C50 119.6(4) . . ? C30 C31 C13 121.7(4) . . ? C30 C31 C32 121.2(5) . . ? C13 C31 C32 107.5(4) . . ? C52 C32 C33 120.0(5) . . ? C52 C32 C31 121.0(4) . . ? C33 C32 C31 107.7(4) . . ? C34 C33 C14 120.3(4) . . ? C34 C33 C32 120.3(5) . . ? C14 C33 C32 107.2(4) . . ? C33 C34 C35 120.7(4) . . ? C33 C34 C54 120.3(4) . . ? C35 C34 C54 108.5(4) . . ? C16 C35 C34 118.7(4) . . ? C16 C35 C36 123.1(4) . . ? C34 C35 C36 110.3(4) . . ? C37 C36 C35 108.7(3) . . ? C37 C36 C55 106.9(3) . . ? C35 C36 C55 101.5(3) . . ? C37 C36 C79 110.1(3) . . ? C35 C36 C79 112.4(4) . . ? C55 C36 C79 116.7(3) . . ? C38 C37 C18 107.6(3) . . ? C38 C37 C36 126.0(3) . . ? C18 C37 C36 121.8(4) . . ? C37 C38 C39 109.7(3) . . ? C37 C38 C57 124.2(3) . . ? C39 C38 C57 121.4(3) . . ? C19 C39 C40 122.1(3) . . ? C19 C39 C38 108.3(3) . . ? C40 C39 C38 121.8(3) . . ? C41 C40 C39 115.9(3) . . ? C41 C40 C59 118.2(3) . . ? C39 C40 C59 118.5(3) . . ? C40 C41 C21 121.0(3) . . ? C40 C41 C42 122.1(3) . . ? C21 C41 C42 108.4(3) . . ? C43 C42 C41 120.0(3) . . ? C43 C42 C23 123.4(3) . . ? C41 C42 C23 109.4(3) . . ? C42 C43 C60 119.2(3) . . ? C42 C43 C44 124.8(3) . . ? C60 C43 C44 109.5(3) . . ? C45 C44 C62 108.4(3) . . ? C45 C44 C43 108.3(3) . . ? C62 C44 C43 99.4(2) . . ? C45 C44 C81 113.9(3) . . ? C62 C44 C81 112.2(3) . . ? C43 C44 C81 113.6(3) . . ? C24 C45 C44 122.9(3) . . ? C24 C45 C46 109.3(3) . . ? C44 C45 C46 124.0(3) . . ? C47 C46 C26 107.1(3) . . ? C47 C46 C83 110.8(3) . . ? C26 C46 C83 113.0(3) . . ? C47 C46 C45 109.5(3) . . ? C26 C46 C45 100.7(3) . . ? C83 C46 C45 115.1(3) . . ? C48 C47 C63 108.4(3) . . ? C48 C47 C46 125.4(4) . . ? C63 C47 C46 120.9(3) . . ? C47 C48 C49 109.3(4) . . ? C47 C48 C28 124.2(4) . . ? C49 C48 C28 121.8(4) . . ? C64 C49 C50 121.3(4) . . ? C64 C49 C48 107.9(3) . . ? C50 C49 C48 122.7(4) . . ? C49 C50 C51 115.4(5) . . ? C49 C50 C30 117.9(4) . . ? C51 C50 C30 119.1(4) . . ? C66 C51 C50 122.1(4) . . ? C66 C51 C52 107.1(4) . . ? C50 C51 C52 121.1(5) . . ? C32 C52 C53 120.2(4) . . ? C32 C52 C51 118.9(5) . . ? C53 C52 C51 108.5(4) . . ? C54 C53 C52 121.0(5) . . ? C54 C53 C67 118.2(4) . . ? C52 C53 C67 108.1(4) . . ? C53 C54 C55 121.6(4) . . ? C53 C54 C34 118.2(5) . . ? C55 C54 C34 109.3(3) . . ? C56 C55 C54 119.1(3) . . ? C56 C55 C36 123.6(3) . . ? C54 C55 C36 108.3(4) . . ? C55 C56 C68 119.1(4) . . ? C55 C56 C57 124.4(3) . . ? C68 C56 C57 108.9(3) . . ? C38 C57 C85 115.5(3) . . ? C38 C57 C58 109.0(3) . . ? C85 C57 C58 111.8(3) . . ? C38 C57 C56 107.7(3) . . ? C85 C57 C56 110.7(3) . . ? C58 C57 C56 101.2(3) . . ? C69 C58 C59 121.0(3) . . ? C69 C58 C57 110.6(3) . . ? C59 C58 C57 123.6(3) . . ? C60 C59 C58 116.0(3) . . ? C60 C59 C40 117.7(3) . . ? C58 C59 C40 119.8(3) . . ? C59 C60 C61 121.4(3) . . ? C59 C60 C43 122.1(3) . . ? C61 C60 C43 109.0(3) . . ? C70 C61 C60 120.9(3) . . ? C70 C61 C62 121.9(4) . . ? C60 C61 C62 108.5(3) . . ? C63 C62 C61 119.3(3) . . ? C63 C62 C44 124.3(3) . . ? C61 C62 C44 110.0(3) . . ? C62 C63 C64 120.7(3) . . ? C62 C63 C47 123.7(3) . . ? C64 C63 C47 106.6(4) . . ? C49 C64 C65 122.7(4) . . ? C49 C64 C63 107.8(4) . . ? C65 C64 C63 120.7(4) . . ? C66 C65 C64 115.2(4) . . ? C66 C65 C70 119.6(3) . . ? C64 C65 C70 118.4(3) . . ? C51 C66 C65 121.0(4) . . ? C51 C66 C67 109.7(4) . . ? C65 C66 C67 119.9(4) . . ? C68 C67 C53 119.2(3) . . ? C68 C67 C66 121.2(4) . . ? C53 C67 C66 106.6(4) . . ? C67 C68 C56 122.7(4) . . ? C67 C68 C69 119.7(3) . . ? C56 C68 C69 108.2(3) . . ? C58 C69 C70 122.6(3) . . ? C58 C69 C68 109.1(3) . . ? C70 C69 C68 119.9(4) . . ? C61 C70 C69 115.4(3) . . ? C61 C70 C65 118.4(3) . . ? C69 C70 C65 119.4(4) . . ? F71B C71 F71A 105.9(4) . . ? F71B C71 C72 107.5(4) . . ? F71A C71 C72 105.6(4) . . ? F71B C71 C1 108.2(3) . . ? F71A C71 C1 110.5(3) . . ? C72 C71 C1 118.4(4) . . ? F72A C72 F72B 109.0(5) . . ? F72A C72 F72C 108.6(4) . . ? F72B C72 F72C 107.3(4) . . ? F72A C72 C71 111.4(4) . . ? F72B C72 C71 110.5(4) . . ? F72C C72 C71 109.9(5) . . ? F73A C73 F73B 106.5(3) . . ? F73A C73 C74 105.6(3) . . ? F73B C73 C74 105.8(3) . . ? F73A C73 C4 110.2(3) . . ? F73B C73 C4 109.6(3) . . ? C74 C73 C4 118.4(4) . . ? F74A C74 F74B 109.5(4) . . ? F74A C74 F74C 108.9(4) . . ? F74B C74 F74C 107.2(3) . . ? F74A C74 C73 109.0(3) . . ? F74B C74 C73 111.1(4) . . ? F74C C74 C73 111.1(4) . . ? F75A C75 F75B 108.1(4) . . ? F75A C75 C76 107.3(3) . . ? F75B C75 C76 107.4(3) . . ? F75A C75 C23 109.5(3) . . ? F75B C75 C23 108.2(3) . . ? C76 C75 C23 116.1(4) . . ? F76B C76 F76C 110.4(5) . . ? F76B C76 F76A 108.0(3) . . ? F76C C76 F76A 106.9(3) . . ? F76B C76 C75 111.3(3) . . ? F76C C76 C75 110.3(3) . . ? F76A C76 C75 109.9(4) . . ? C78A C77 F77A 120.2(8) . . ? C78A C77 C78 58.5(8) . . ? F77A C77 C78 110.4(4) . . ? C78A C77 C28 124.1(8) . . ? F77A C77 C28 111.4(5) . . ? C78 C77 C28 121.4(5) . . ? C78A C77 F77B 44.1(8) . . ? F77A C77 F77B 102.2(4) . . ? C78 C77 F77B 102.3(5) . . ? C28 C77 F77B 106.8(4) . . ? F78A C78 F78C 111.5(6) . . ? F78A C78 F78B 110.0(5) . . ? F78C C78 F78B 108.3(6) . . ? F78A C78 C78A 152.6(10) . . ? F78C C78 C78A 76.6(8) . . ? F78B C78 C78A 90.8(9) . . ? F78A C78 C77 100.1(6) . . ? F78C C78 C77 114.5(5) . . ? F78B C78 C77 112.2(5) . . ? C78A C78 C77 54.2(9) . . ? F78A C78 F78E 149.4(6) . . ? F78C C78 F78E 89.5(6) . . ? F78B C78 F78E 40.0(4) . . ? C78A C78 F78E 51.5(9) . . ? C77 C78 F78E 90.3(6) . . ? F78A C78 F78D 134.8(6) . . ? F78C C78 F78D 33.1(4) . . ? F78B C78 F78D 109.1(6) . . ? C78A C78 F78D 44.3(8) . . ? C77 C78 F78D 85.0(6) . . ? F78E C78 F78D 74.3(6) . . ? F77B C78A C77 83.9(12) . . ? F77B C78A F78D 113.7(15) . . ? C77 C78A F78D 122.2(16) . . ? F77B C78A F78E 111.4(15) . . ? C77 C78A F78E 115.7(13) . . ? F78D C78A F78E 107.9(15) . . ? F77B C78A C78 150.2(19) . . ? C77 C78A C78 67.3(11) . . ? F78D C78A C78 89.0(13) . . ? F78E C78A C78 76.8(10) . . ? F77B C78A F78C 151.5(12) . . ? C77 C78A F78C 104.9(13) . . ? F78D C78A F78C 38.7(8) . . ? F78E C78A F78C 89.5(10) . . ? C78 C78A F78C 51.0(7) . . ? F79A C79 F79B 106.7(3) . . ? F79A C79 C80 106.4(4) . . ? F79B C79 C80 106.8(4) . . ? F79A C79 C36 111.2(4) . . ? F79B C79 C36 108.0(3) . . ? C80 C79 C36 117.2(4) . . ? F80C C80 F80A 110.2(6) . . ? F80C C80 F80B 108.6(5) . . ? F80A C80 F80B 107.7(5) . . ? F80C C80 C79 110.8(5) . . ? F80A C80 C79 109.6(5) . . ? F80B C80 C79 109.9(4) . . ? F81B C81 F81A 108.0(3) . . ? F81B C81 C82 106.9(3) . . ? F81A C81 C82 105.0(3) . . ? F81B C81 C44 109.4(3) . . ? F81A C81 C44 109.6(3) . . ? C82 C81 C44 117.5(3) . . ? F82C C82 F82A 108.1(4) . . ? F82C C82 F82B 107.4(4) . . ? F82A C82 F82B 107.7(4) . . ? F82C C82 C81 114.1(4) . . ? F82A C82 C81 109.3(4) . . ? F82B C82 C81 110.0(4) . . ? F83A C83 F83B 107.8(3) . . ? F83A C83 C84 106.7(3) . . ? F83B C83 C84 105.4(3) . . ? F83A C83 C46 110.5(3) . . ? F83B C83 C46 108.7(3) . . ? C84 C83 C46 117.4(3) . . ? F84B C84 F84C 108.2(4) . . ? F84B C84 F84A 109.7(3) . . ? F84C C84 F84A 107.8(4) . . ? F84B C84 C83 111.4(4) . . ? F84C C84 C83 111.6(3) . . ? F84A C84 C83 108.1(3) . . ? F85A C85 F85B 107.7(3) . . ? F85A C85 C86 106.0(3) . . ? F85B C85 C86 106.6(4) . . ? F85A C85 C57 109.2(4) . . ? F85B C85 C57 109.0(3) . . ? C86 C85 C57 117.8(3) . . ? F86C C86 F86B 108.3(3) . . ? F86C C86 F86A 107.9(4) . . ? F86B C86 F86A 107.5(4) . . ? F86C C86 C85 111.4(4) . . ? F86B C86 C85 109.8(3) . . ? F86A C86 C85 111.8(3) . . ? C89 C87 C88 118.3(4) 2_567 . ? C89 C87 C90 120.7(5) 2_567 . ? C88 C87 C90 121.0(5) . . ? C89 C88 C87 120.6(4) . . ? C87 C89 C88 121.1(4) 2_567 . ? _diffrn_measured_fraction_theta_max 0.788 _diffrn_reflns_theta_full 35.60 _diffrn_measured_fraction_theta_full 0.826 _refine_diff_density_max 0.754 _refine_diff_density_min -0.547 _refine_diff_density_rms 0.083 # Attachment '705093.CIF' data_x9p1p11b _database_code_depnum_ccdc_archive 'CCDC 705093' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C86 F40' _chemical_formula_weight 1792.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 18.80480(10) _cell_length_b 12.24110(10) _cell_length_c 25.8852(2) _cell_angle_alpha 90.00 _cell_angle_beta 100.9862(3) _cell_angle_gamma 90.00 _cell_volume 5849.35(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 30000 _cell_measurement_theta_min 5 _cell_measurement_theta_max 35 _exptl_crystal_description needle _exptl_crystal_colour brown _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.036 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3504 _exptl_absorpt_coefficient_mu 0.209 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.95373 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL 14.2, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 57417 _diffrn_reflns_av_R_equivalents 0.1275 _diffrn_reflns_av_sigmaI/netI 0.0771 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 3.26 _diffrn_reflns_theta_max 36.85 _reflns_number_total 9113 _reflns_number_gt 6342 _reflns_threshold_expression >2sigma(I) _computing_data_collection XDS _computing_cell_refinement XDS _computing_data_reduction XDS _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+6.1000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9113 _refine_ls_number_parameters 1172 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1159 _refine_ls_R_factor_gt 0.0743 _refine_ls_wR_factor_ref 0.1971 _refine_ls_wR_factor_gt 0.1823 _refine_ls_goodness_of_fit_ref 1.350 _refine_ls_restrained_S_all 1.350 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group F71A F 0.3763(5) 0.2160(6) 0.91341(17) 0.043(2) Uani 0.72(2) 1 d P . . F71B F 0.4614(4) 0.1974(5) 0.8693(3) 0.042(2) Uani 0.72(2) 1 d P . . F71C F 0.4737(9) 0.252(3) 0.8459(12) 0.081(10) Uani 0.28(2) 1 d P . . F71D F 0.4174(17) 0.1854(14) 0.9013(9) 0.067(10) Uani 0.28(2) 1 d P . . F72A F 0.4662(2) 0.3824(3) 0.92502(12) 0.0530(9) Uani 1 1 d . . . F72B F 0.3606(3) 0.4296(4) 0.8823(3) 0.043(2) Uani 0.72(2) 1 d P . . F72C F 0.4500(4) 0.4126(6) 0.84273(17) 0.039(2) Uani 0.72(2) 1 d P . . F72D F 0.4041(19) 0.4476(14) 0.8497(6) 0.073(11) Uani 0.28(2) 1 d P . . F72E F 0.3531(13) 0.379(4) 0.9096(10) 0.108(12) Uani 0.28(2) 1 d P . . F73A F 0.51596(18) 0.2566(2) 0.78501(16) 0.0615(11) Uani 1 1 d . . . F73B F 0.53330(18) 0.1932(3) 0.71115(14) 0.0551(9) Uani 1 1 d . . . F74A F 0.54736(16) -0.0131(2) 0.75345(12) 0.0392(7) Uani 1 1 d . . . F74B F 0.62223(17) 0.1074(2) 0.79145(13) 0.0440(8) Uani 1 1 d . . . F74C F 0.53523(18) 0.0518(3) 0.82752(12) 0.0488(8) Uani 1 1 d . . . F75A F 0.2920(2) 0.0920(3) 0.93385(11) 0.0559(9) Uani 1 1 d . . . F75B F 0.2704(2) -0.0764(3) 0.91172(12) 0.0616(11) Uani 1 1 d . . . F76A F 0.1257(2) -0.0398(3) 0.91284(14) 0.0670(11) Uani 1 1 d . . . F76B F 0.1512(2) 0.1286(3) 0.93275(12) 0.0527(9) Uani 1 1 d . . . F76C F 0.1992(3) 0.0007(3) 0.98416(13) 0.0718(12) Uani 1 1 d . . . F77A F 0.47455(18) 0.3349(2) 0.63980(12) 0.0469(8) Uani 1 1 d . . . F77B F 0.3841(2) 0.3974(2) 0.58184(14) 0.0552(9) Uani 1 1 d . . . F78A F 0.4949(3) 0.3282(3) 0.54079(16) 0.0770(13) Uani 1 1 d . . . F78B F 0.4041(3) 0.2216(4) 0.51838(15) 0.0885(15) Uani 1 1 d . . . F78C F 0.4947(3) 0.1701(3) 0.57625(17) 0.0761(13) Uani 1 1 d . . . F79A F 0.1834(2) -0.2171(3) 0.86361(12) 0.0562(10) Uani 1 1 d . . . F79B F 0.15833(18) -0.3180(2) 0.79459(13) 0.0469(8) Uani 1 1 d . . . F80A F 0.30060(19) -0.3629(2) 0.80084(12) 0.0494(9) Uani 1 1 d . . . F80B F 0.3298(2) -0.2573(3) 0.86737(14) 0.0615(10) Uani 1 1 d . . . F80C F 0.2629(2) -0.3961(3) 0.87200(14) 0.0635(11) Uani 1 1 d . . . F81A F 0.23689(19) -0.2375(3) 0.49981(13) 0.0640(12) Uani 1 1 d . . . F81B F 0.3410(2) -0.1609(3) 0.51199(14) 0.0651(11) Uani 1 1 d . . . F82A F 0.3508(2) -0.3728(2) 0.51813(12) 0.0515(9) Uani 1 1 d . . . F82B F 0.3875(2) -0.3001(3) 0.59390(13) 0.0657(12) Uani 1 1 d . . . F82C F 0.2854(3) -0.3814(3) 0.57739(16) 0.0736(13) Uani 1 1 d . . . F83A F 0.28323(19) 0.0162(3) 0.46676(11) 0.0479(8) Uani 1 1 d . . . F83B F 0.2336(2) 0.1766(2) 0.46415(12) 0.0585(10) Uani 1 1 d . . . F84A F 0.1465(2) -0.0725(3) 0.44312(13) 0.0745(13) Uani 1 1 d . . . F84B F 0.1695(2) 0.0441(3) 0.38838(11) 0.0632(11) Uani 1 1 d . . . F84C F 0.1016(3) 0.0888(5) 0.44106(15) 0.1033(19) Uani 1 1 d . . . F85A F 0.1118(2) -0.2742(3) 0.52969(17) 0.0751(13) Uani 1 1 d . . . F85B F 0.01696(18) -0.1724(2) 0.52836(12) 0.0484(8) Uani 1 1 d . . . F86A F -0.0154(3) -0.2828(3) 0.61027(15) 0.0752(13) Uani 1 1 d . . . F86B F -0.0006(2) -0.3870(3) 0.54610(16) 0.0674(11) Uani 1 1 d . . . F86C F 0.0791(3) -0.3774(3) 0.6178(2) 0.118(2) Uani 1 1 d . . . C1 C 0.3429(3) 0.2207(3) 0.81965(17) 0.0273(11) Uani 1 1 d . . . C2 C 0.3454(3) 0.0982(3) 0.80753(16) 0.0241(10) Uani 1 1 d . . . C3 C 0.3892(3) 0.0672(3) 0.77276(16) 0.0225(10) Uani 1 1 d . . . C4 C 0.4234(2) 0.1437(3) 0.73560(17) 0.0214(10) Uani 1 1 d . . . C5 C 0.3773(3) 0.2488(3) 0.72675(17) 0.0229(10) Uani 1 1 d . . . C6 C 0.3481(3) 0.2867(3) 0.76885(17) 0.0258(11) Uani 1 1 d . . . C7 C 0.2923(3) 0.3657(3) 0.76065(17) 0.0249(10) Uani 1 1 d . . . C8 C 0.2432(3) 0.3488(3) 0.79593(17) 0.0283(11) Uani 1 1 d . . . C9 C 0.2670(3) 0.2537(3) 0.82745(16) 0.0276(11) Uani 1 1 d . . . C10 C 0.2167(3) 0.1830(4) 0.83953(17) 0.0284(11) Uani 1 1 d . . . C11 C 0.2300(3) 0.0591(3) 0.84675(17) 0.0290(11) Uani 1 1 d . . . C12 C 0.2927(3) 0.0226(3) 0.82039(16) 0.0255(10) Uani 1 1 d . . . C13 C 0.2867(3) -0.0807(3) 0.79718(16) 0.0228(10) Uani 1 1 d . . . C14 C 0.3317(2) -0.1110(3) 0.76199(15) 0.0188(9) Uani 1 1 d . . . C15 C 0.3820(2) -0.0378(3) 0.74977(15) 0.0201(9) Uani 1 1 d . . . C16 C 0.3963(2) -0.0347(3) 0.69711(16) 0.0196(9) Uani 1 1 d . . . C17 C 0.4125(2) 0.0753(3) 0.68570(16) 0.0208(9) Uani 1 1 d . . . C18 C 0.3878(3) 0.1146(3) 0.63608(17) 0.0228(10) Uani 1 1 d . . . C19 C 0.3640(3) 0.2329(3) 0.62522(17) 0.0274(11) Uani 1 1 d . . . C20 C 0.3502(3) 0.2884(3) 0.67534(17) 0.0236(10) Uani 1 1 d . . . C21 C 0.2944(3) 0.3657(3) 0.66762(17) 0.0256(10) Uani 1 1 d . . . C22 C 0.2667(3) 0.4074(3) 0.71044(18) 0.0281(11) Uani 1 1 d . . . C23 C 0.1910(3) 0.4349(3) 0.69404(18) 0.0295(12) Uani 1 1 d . . . C24 C 0.1431(3) 0.4176(3) 0.72803(18) 0.0306(12) Uani 1 1 d . . . C25 C 0.1702(3) 0.3740(3) 0.78008(17) 0.0293(12) Uani 1 1 d . . . C26 C 0.1176(3) 0.2999(4) 0.79264(18) 0.0289(11) Uani 1 1 d . . . C27 C 0.1419(3) 0.2046(4) 0.82030(17) 0.0281(11) Uani 1 1 d . . . C28 C 0.1060(3) 0.1023(4) 0.80466(19) 0.0332(12) Uani 1 1 d . . . C29 C 0.1573(3) 0.0147(3) 0.81383(17) 0.0266(10) Uani 1 1 d . . . C30 C 0.1513(3) -0.0745(3) 0.78062(17) 0.0264(10) Uani 1 1 d . . . C31 C 0.2161(3) -0.1507(3) 0.78421(17) 0.0260(10) Uani 1 1 d . . . C32 C 0.2234(3) -0.1969(3) 0.73024(17) 0.0232(11) Uani 1 1 d . . . C33 C 0.2933(3) -0.1831(3) 0.72158(16) 0.0199(10) Uani 1 1 d . . . C34 C 0.3078(2) -0.1794(3) 0.67065(16) 0.0196(9) Uani 1 1 d . . . C35 C 0.3597(2) -0.1037(3) 0.65823(16) 0.0203(9) Uani 1 1 d . . . C36 C 0.3366(3) -0.0645(3) 0.60622(16) 0.0226(10) Uani 1 1 d . . . C37 C 0.3461(3) 0.0453(3) 0.59719(16) 0.0242(10) Uani 1 1 d . . . C38 C 0.2899(3) 0.1117(3) 0.56662(16) 0.0258(10) Uani 1 1 d . . . C39 C 0.2931(3) 0.2162(3) 0.58519(17) 0.0277(11) Uani 1 1 d . . . C40 C 0.2297(3) 0.2843(3) 0.58342(17) 0.0263(10) Uani 1 1 d . . . C41 C 0.2342(3) 0.3655(3) 0.62105(17) 0.0287(11) Uani 1 1 d . . . C42 C 0.1709(3) 0.4059(3) 0.63891(18) 0.0292(11) Uani 1 1 d . . . C43 C 0.1031(3) 0.3596(3) 0.62059(18) 0.0296(11) Uani 1 1 d . . . C44 C 0.0540(3) 0.3413(3) 0.65552(19) 0.0300(11) Uani 1 1 d . . . C45 C 0.0734(3) 0.3697(4) 0.70850(19) 0.0307(11) Uani 1 1 d . . . C46 C 0.0576(3) 0.2953(4) 0.74859(19) 0.0325(12) Uani 1 1 d . . . C47 C 0.0235(3) 0.1967(4) 0.7341(2) 0.0320(11) Uani 1 1 d . . . C48 C 0.0475(3) 0.0988(4) 0.76267(19) 0.0299(11) Uani 1 1 d . . . C49 C 0.0428(3) 0.0094(3) 0.7264(2) 0.0301(11) Uani 1 1 d . . . C50 C 0.0932(3) -0.0767(3) 0.73474(18) 0.0280(11) Uani 1 1 d . . . C51 C 0.1016(3) -0.1351(3) 0.68887(18) 0.0264(10) Uani 1 1 d . . . C52 C 0.1671(3) -0.1974(3) 0.68762(17) 0.0244(10) Uani 1 1 d . . . C53 C 0.1809(3) -0.1984(3) 0.63536(17) 0.0233(11) Uani 1 1 d . . . C54 C 0.2495(3) -0.1909(3) 0.62627(16) 0.0222(11) Uani 1 1 d . . . C55 C 0.2710(3) -0.1323(3) 0.57818(16) 0.0257(10) Uani 1 1 d . . . C56 C 0.2099(3) -0.0540(3) 0.55583(16) 0.0235(11) Uani 1 1 d . . . C57 C 0.2223(3) 0.0620(3) 0.53540(16) 0.0267(11) Uani 1 1 d . . . C58 C 0.1572(3) 0.1229(4) 0.54734(16) 0.0288(11) Uani 1 1 d . . . C59 C 0.1588(3) 0.2343(3) 0.56417(16) 0.0267(11) Uani 1 1 d . . . C60 C 0.0987(3) 0.2700(4) 0.58382(18) 0.0299(12) Uani 1 1 d . . . C61 C 0.0463(3) 0.1944(4) 0.59625(18) 0.0284(11) Uani 1 1 d . . . C62 C 0.0180(3) 0.2376(4) 0.6406(2) 0.0324(12) Uani 1 1 d . . . C63 C 0.0033(3) 0.1670(4) 0.67910(19) 0.0307(11) Uani 1 1 d . . . C64 C 0.0151(3) 0.0507(4) 0.67462(19) 0.0282(11) Uani 1 1 d . . . C65 C 0.0377(3) 0.0066(4) 0.63052(19) 0.0292(11) Uani 1 1 d . . . C66 C 0.0742(3) -0.0965(3) 0.63812(18) 0.0267(10) Uani 1 1 d . . . C67 C 0.1156(3) -0.1475(3) 0.59831(18) 0.0278(11) Uani 1 1 d . . . C68 C 0.1445(3) -0.0585(3) 0.56786(16) 0.0247(11) Uani 1 1 d . . . C69 C 0.1086(3) 0.0494(3) 0.56254(17) 0.0272(11) Uani 1 1 d . . . C70 C 0.0542(3) 0.0807(4) 0.59021(18) 0.0280(11) Uani 1 1 d . . . C71 C 0.4014(3) 0.2515(4) 0.86839(19) 0.0356(13) Uani 1 1 d . . . C72 C 0.4171(3) 0.3716(4) 0.88098(19) 0.0411(14) Uani 1 1 d . . . C73 C 0.5056(3) 0.1685(3) 0.75361(19) 0.0314(12) Uani 1 1 d . . . C74 C 0.5535(3) 0.0764(4) 0.78143(19) 0.0300(11) Uani 1 1 d . . . C75 C 0.2427(3) 0.0261(4) 0.90580(19) 0.0383(13) Uani 1 1 d . . . C76 C 0.1791(4) 0.0279(5) 0.9343(2) 0.0464(15) Uani 1 1 d . . . C77 C 0.4187(3) 0.3043(4) 0.6014(2) 0.0380(13) Uani 1 1 d . . . C78 C 0.4535(4) 0.2564(5) 0.5584(2) 0.0553(17) Uani 1 1 d . . . C79 C 0.2089(3) -0.2486(4) 0.82122(19) 0.0373(13) Uani 1 1 d . . . C80 C 0.2769(3) -0.3173(4) 0.8406(2) 0.0400(13) Uani 1 1 d . . . C81 C 0.2936(3) -0.2118(4) 0.53663(17) 0.0323(12) Uani 1 1 d . . . C82 C 0.3304(3) -0.3185(4) 0.5569(2) 0.0414(14) Uani 1 1 d . . . C83 C 0.2248(3) 0.0701(4) 0.47591(18) 0.0347(12) Uani 1 1 d . . . C84 C 0.1599(3) 0.0306(5) 0.43667(19) 0.0473(15) Uani 1 1 d . . . C85 C 0.0689(3) -0.2281(4) 0.5604(2) 0.0366(13) Uani 1 1 d . . . C86 C 0.0335(4) -0.3215(4) 0.5849(3) 0.0550(18) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F71A 0.064(6) 0.046(3) 0.018(2) 0.0014(19) 0.004(2) -0.020(3) F71B 0.043(4) 0.036(3) 0.038(4) -0.011(3) -0.016(3) 0.007(2) F71C 0.045(11) 0.10(2) 0.087(17) -0.064(16) -0.002(9) 0.002(10) F71D 0.09(2) 0.045(9) 0.054(12) 0.013(8) -0.029(14) -0.009(10) F72A 0.068(3) 0.0498(18) 0.0347(16) -0.0150(14) -0.0077(15) -0.0153(16) F72B 0.042(3) 0.032(3) 0.056(5) -0.027(3) 0.012(3) 0.000(2) F72C 0.046(5) 0.038(3) 0.035(2) -0.0071(19) 0.015(2) -0.018(3) F72D 0.12(3) 0.039(9) 0.052(9) 0.004(7) 0.000(13) -0.018(11) F72E 0.098(16) 0.18(3) 0.043(11) -0.055(16) 0.003(10) 0.034(16) F73A 0.038(2) 0.0275(15) 0.105(3) -0.0221(16) -0.0206(19) -0.0003(13) F73B 0.033(2) 0.069(2) 0.062(2) 0.0263(17) 0.0062(16) -0.0140(16) F74A 0.0337(19) 0.0270(14) 0.0521(18) -0.0127(12) -0.0039(13) 0.0065(11) F74B 0.030(2) 0.0332(15) 0.064(2) -0.0028(13) -0.0043(14) -0.0028(12) F74C 0.048(2) 0.0565(19) 0.0385(17) 0.0035(14) 0.0004(14) 0.0029(15) F75A 0.066(3) 0.072(2) 0.0267(16) -0.0032(15) -0.0003(15) 0.0048(18) F75B 0.105(3) 0.0500(19) 0.0337(17) 0.0167(14) 0.0232(18) 0.0354(19) F76A 0.098(3) 0.066(2) 0.048(2) -0.0048(17) 0.039(2) -0.027(2) F76B 0.071(3) 0.0525(19) 0.0412(18) -0.0004(14) 0.0286(16) 0.0113(16) F76C 0.113(4) 0.076(2) 0.0331(18) 0.0140(17) 0.0329(19) 0.022(2) F77A 0.050(2) 0.0435(17) 0.0490(18) 0.0020(14) 0.0137(15) -0.0153(14) F77B 0.063(3) 0.0356(16) 0.070(2) 0.0251(15) 0.0200(18) -0.0013(15) F78A 0.097(4) 0.071(2) 0.077(3) 0.016(2) 0.052(2) -0.017(2) F78B 0.100(4) 0.131(4) 0.044(2) -0.012(2) 0.036(2) -0.042(3) F78C 0.099(4) 0.055(2) 0.092(3) 0.007(2) 0.064(3) 0.008(2) F79A 0.091(3) 0.0440(17) 0.0442(18) 0.0174(14) 0.0403(18) 0.0152(17) F79B 0.045(2) 0.0323(15) 0.066(2) 0.0120(14) 0.0155(16) -0.0104(13) F80A 0.066(3) 0.0384(16) 0.0474(18) 0.0152(14) 0.0188(16) 0.0230(15) F80B 0.069(3) 0.0456(18) 0.061(2) 0.0154(16) -0.0100(19) 0.0085(17) F80C 0.086(3) 0.0478(19) 0.063(2) 0.0363(17) 0.0286(19) 0.0152(17) F81A 0.056(2) 0.079(2) 0.0457(19) -0.0415(17) -0.0208(17) 0.0294(18) F81B 0.113(4) 0.0453(18) 0.050(2) -0.0061(15) 0.049(2) 0.0036(19) F82A 0.067(3) 0.0475(18) 0.0387(17) -0.0176(14) 0.0072(15) 0.0199(16) F82B 0.072(3) 0.068(2) 0.0449(19) -0.0268(17) -0.0197(18) 0.0411(19) F82C 0.125(4) 0.0319(17) 0.076(3) -0.0091(17) 0.049(3) -0.0022(19) F83A 0.055(2) 0.063(2) 0.0274(15) -0.0028(14) 0.0108(14) 0.0140(16) F83B 0.107(3) 0.0404(17) 0.0288(16) 0.0129(13) 0.0134(17) 0.0055(17) F84A 0.100(3) 0.083(3) 0.0309(17) 0.0034(17) -0.0118(18) -0.039(2) F84B 0.094(3) 0.073(2) 0.0189(15) 0.0021(15) 0.0024(16) 0.017(2) F84C 0.070(3) 0.182(5) 0.045(2) -0.042(3) -0.019(2) 0.063(3) F85A 0.052(3) 0.081(3) 0.094(3) -0.065(2) 0.020(2) -0.0141(19) F85B 0.049(2) 0.0458(17) 0.0405(17) -0.0034(13) -0.0160(15) -0.0037(14) F86A 0.098(4) 0.066(2) 0.063(2) -0.0136(19) 0.018(2) -0.044(2) F86B 0.060(3) 0.0457(19) 0.089(3) -0.0308(18) -0.007(2) -0.0192(16) F86C 0.111(4) 0.038(2) 0.166(5) 0.036(3) -0.073(4) -0.031(2) C1 0.036(3) 0.020(2) 0.024(2) -0.0054(17) 0.001(2) -0.0010(18) C2 0.028(3) 0.021(2) 0.021(2) -0.0042(16) -0.0005(18) 0.0032(18) C3 0.025(3) 0.019(2) 0.020(2) 0.0020(16) -0.0040(18) 0.0001(17) C4 0.018(3) 0.0158(19) 0.028(2) -0.0014(16) 0.0001(18) -0.0006(16) C5 0.024(3) 0.0158(19) 0.028(2) -0.0012(16) 0.0026(19) -0.0042(16) C6 0.029(3) 0.018(2) 0.028(2) -0.0018(17) -0.0007(19) -0.0030(17) C7 0.030(3) 0.0139(19) 0.029(2) -0.0070(16) 0.002(2) -0.0037(17) C8 0.040(4) 0.018(2) 0.027(2) -0.0097(17) 0.006(2) 0.0037(19) C9 0.039(3) 0.023(2) 0.020(2) -0.0078(17) 0.004(2) 0.006(2) C10 0.042(4) 0.027(2) 0.019(2) -0.0037(17) 0.011(2) 0.006(2) C11 0.042(4) 0.024(2) 0.023(2) 0.0016(17) 0.009(2) 0.0010(19) C12 0.030(3) 0.025(2) 0.022(2) 0.0019(17) 0.0060(19) 0.0054(19) C13 0.029(3) 0.020(2) 0.019(2) 0.0037(16) 0.0044(18) 0.0009(17) C14 0.021(3) 0.0137(18) 0.019(2) 0.0023(15) -0.0031(17) 0.0037(16) C15 0.020(3) 0.019(2) 0.019(2) -0.0011(16) 0.0004(17) 0.0082(16) C16 0.015(3) 0.019(2) 0.024(2) 0.0005(16) 0.0022(17) 0.0034(16) C17 0.016(3) 0.020(2) 0.027(2) 0.0018(17) 0.0051(18) 0.0022(16) C18 0.022(3) 0.020(2) 0.028(2) 0.0014(17) 0.0097(18) 0.0002(17) C19 0.038(3) 0.018(2) 0.028(2) 0.0056(17) 0.012(2) 0.0016(18) C20 0.030(3) 0.0148(19) 0.027(2) 0.0027(16) 0.0076(19) -0.0042(17) C21 0.035(3) 0.0122(19) 0.031(2) 0.0040(17) 0.010(2) -0.0036(17) C22 0.038(3) 0.0103(19) 0.035(3) -0.0018(17) 0.005(2) -0.0030(17) C23 0.041(4) 0.0109(19) 0.035(3) 0.0006(17) 0.003(2) 0.0067(18) C24 0.040(4) 0.017(2) 0.035(3) -0.0022(18) 0.008(2) 0.0136(19) C25 0.044(4) 0.018(2) 0.028(2) -0.0094(17) 0.011(2) 0.0098(19) C26 0.035(3) 0.026(2) 0.029(2) -0.0077(18) 0.016(2) 0.011(2) C27 0.036(3) 0.029(2) 0.023(2) -0.0035(18) 0.016(2) 0.005(2) C28 0.044(4) 0.029(2) 0.031(3) 0.0015(19) 0.020(2) 0.002(2) C29 0.029(3) 0.028(2) 0.027(2) 0.0062(18) 0.016(2) 0.0014(19) C30 0.032(3) 0.022(2) 0.028(2) 0.0065(18) 0.013(2) -0.0037(18) C31 0.032(3) 0.021(2) 0.026(2) 0.0065(17) 0.009(2) -0.0013(18) C32 0.027(3) 0.0124(19) 0.031(2) 0.0019(16) 0.007(2) -0.0012(16) C33 0.028(3) 0.0095(18) 0.022(2) 0.0012(15) 0.0034(18) 0.0041(16) C34 0.023(3) 0.0116(18) 0.024(2) -0.0012(15) 0.0050(18) 0.0060(16) C35 0.024(3) 0.0148(19) 0.022(2) -0.0020(16) 0.0035(18) 0.0080(16) C36 0.023(3) 0.022(2) 0.023(2) 0.0007(16) 0.0055(18) 0.0058(17) C37 0.029(3) 0.023(2) 0.022(2) 0.0039(17) 0.0081(19) 0.0028(18) C38 0.034(3) 0.025(2) 0.021(2) 0.0064(17) 0.0094(19) 0.0051(19) C39 0.040(3) 0.025(2) 0.020(2) 0.0058(17) 0.0086(19) 0.0017(19) C40 0.032(3) 0.023(2) 0.024(2) 0.0106(17) 0.0061(19) 0.0031(18) C41 0.042(4) 0.016(2) 0.027(2) 0.0096(17) 0.005(2) 0.0046(19) C42 0.039(3) 0.017(2) 0.031(2) 0.0074(17) 0.005(2) 0.0089(19) C43 0.034(3) 0.022(2) 0.031(2) 0.0074(18) 0.002(2) 0.0128(19) C44 0.026(3) 0.023(2) 0.040(3) 0.0024(19) 0.003(2) 0.0147(19) C45 0.031(3) 0.025(2) 0.039(3) 0.0007(19) 0.012(2) 0.0144(19) C46 0.032(3) 0.028(2) 0.038(3) -0.007(2) 0.010(2) 0.012(2) C47 0.023(3) 0.032(2) 0.045(3) 0.000(2) 0.018(2) 0.009(2) C48 0.027(3) 0.031(2) 0.038(3) -0.002(2) 0.021(2) 0.001(2) C49 0.022(3) 0.026(2) 0.045(3) -0.001(2) 0.013(2) -0.0046(18) C50 0.025(3) 0.024(2) 0.038(3) 0.0015(19) 0.014(2) -0.0055(18) C51 0.021(3) 0.020(2) 0.038(3) 0.0016(18) 0.006(2) -0.0062(17) C52 0.028(3) 0.0132(19) 0.032(2) 0.0005(16) 0.007(2) -0.0037(17) C53 0.023(4) 0.0133(19) 0.031(2) -0.0048(16) -0.001(2) -0.0011(16) C54 0.026(4) 0.0132(19) 0.025(2) -0.0054(16) 0.0001(19) 0.0035(16) C55 0.033(3) 0.022(2) 0.021(2) -0.0051(17) 0.0003(19) 0.0044(18) C56 0.029(4) 0.024(2) 0.015(2) -0.0028(16) -0.0014(19) 0.0048(18) C57 0.037(3) 0.025(2) 0.017(2) 0.0020(17) 0.0025(19) 0.0043(19) C58 0.035(3) 0.029(2) 0.019(2) 0.0023(18) -0.0039(19) 0.005(2) C59 0.038(3) 0.023(2) 0.018(2) 0.0076(17) 0.0035(19) 0.0092(19) C60 0.031(3) 0.027(2) 0.027(2) 0.0042(18) -0.007(2) 0.011(2) C61 0.024(3) 0.030(2) 0.028(2) 0.0016(18) -0.0057(19) 0.0089(19) C62 0.020(3) 0.034(3) 0.042(3) 0.000(2) 0.001(2) 0.0125(19) C63 0.018(3) 0.034(2) 0.041(3) -0.004(2) 0.006(2) 0.0071(19) C64 0.015(3) 0.028(2) 0.042(3) 0.000(2) 0.007(2) -0.0009(18) C65 0.019(3) 0.027(2) 0.037(3) -0.0035(19) -0.005(2) 0.0010(18) C66 0.017(3) 0.026(2) 0.036(3) -0.0066(19) 0.0023(19) -0.0049(17) C67 0.025(3) 0.022(2) 0.033(2) -0.0054(18) -0.004(2) 0.0010(18) C68 0.028(4) 0.024(2) 0.018(2) -0.0037(16) -0.0061(19) 0.0024(18) C69 0.028(3) 0.027(2) 0.022(2) -0.0015(18) -0.0093(19) 0.0063(19) C70 0.016(3) 0.034(2) 0.031(2) -0.0031(19) -0.0039(19) 0.0049(18) C71 0.048(4) 0.028(2) 0.026(3) -0.005(2) -0.006(2) 0.001(2) C72 0.057(4) 0.035(3) 0.028(3) -0.011(2) 0.000(2) -0.007(3) C73 0.032(3) 0.018(2) 0.042(3) -0.0013(19) 0.001(2) -0.0069(18) C74 0.022(3) 0.028(2) 0.038(3) -0.005(2) 0.001(2) -0.0056(19) C75 0.058(4) 0.031(3) 0.026(3) 0.003(2) 0.009(2) 0.011(2) C76 0.070(5) 0.047(3) 0.026(3) 0.005(2) 0.018(3) 0.009(3) C77 0.045(4) 0.028(2) 0.043(3) 0.010(2) 0.012(3) -0.002(2) C78 0.074(5) 0.053(4) 0.045(3) 0.004(3) 0.027(3) -0.015(3) C79 0.054(4) 0.027(2) 0.033(3) 0.007(2) 0.013(2) 0.003(2) C80 0.055(4) 0.027(2) 0.038(3) 0.011(2) 0.009(3) 0.001(2) C81 0.042(4) 0.033(2) 0.021(2) -0.0063(19) 0.002(2) 0.001(2) C82 0.056(4) 0.035(3) 0.032(3) -0.013(2) 0.007(3) 0.012(2) C83 0.046(4) 0.034(3) 0.025(2) 0.0044(19) 0.009(2) 0.011(2) C84 0.053(5) 0.065(4) 0.023(3) -0.001(2) 0.002(2) 0.015(3) C85 0.034(4) 0.032(3) 0.040(3) -0.015(2) -0.002(2) 0.005(2) C86 0.051(5) 0.028(3) 0.075(4) -0.006(3) -0.014(4) -0.003(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F71A F71D 0.96(3) . ? F71A C71 1.407(8) . ? F71B F71C 0.96(4) . ? F71B F71D 1.28(3) . ? F71B C71 1.303(8) . ? F71C C71 1.58(3) . ? F71D C71 1.170(14) . ? F72A C72 1.329(6) . ? F72B F72E 0.97(4) . ? F72B C72 1.285(8) . ? F72B F72D 1.30(3) . ? F72C F72D 1.01(3) . ? F72C C72 1.359(8) . ? F72D C72 1.226(15) . ? F72E C72 1.53(3) . ? F73A C73 1.342(5) . ? F73B C73 1.337(6) . ? F74A C74 1.307(5) . ? F74B C74 1.325(6) . ? F74C C74 1.337(6) . ? F75A C75 1.334(7) . ? F75B C75 1.356(6) . ? F76A C76 1.337(8) . ? F76B C76 1.337(6) . ? F76C C76 1.317(6) . ? F77A C77 1.354(6) . ? F77B C77 1.361(6) . ? F78A C78 1.312(7) . ? F78B C78 1.323(8) . ? F78C C78 1.339(8) . ? F79A C79 1.336(6) . ? F79B C79 1.360(6) . ? F80A C80 1.321(6) . ? F80B C80 1.322(7) . ? F80C C80 1.320(6) . ? F81A C81 1.325(6) . ? F81B C81 1.344(6) . ? F82A C82 1.320(6) . ? F82B C82 1.315(7) . ? F82C C82 1.326(7) . ? F83A C83 1.341(6) . ? F83B C83 1.357(6) . ? F84A C84 1.304(7) . ? F84B C84 1.307(6) . ? F84C C84 1.330(7) . ? F85A C85 1.358(6) . ? F85B C85 1.341(6) . ? F86A C86 1.316(8) . ? F86B C86 1.349(7) . ? F86C C86 1.283(7) . ? C1 C9 1.532(7) . ? C1 C2 1.535(6) . ? C1 C71 1.555(6) . ? C1 C6 1.562(6) . ? C2 C3 1.384(7) . ? C2 C12 1.440(7) . ? C3 C15 1.412(6) . ? C3 C4 1.566(6) . ? C4 C17 1.520(6) . ? C4 C5 1.544(6) . ? C4 C73 1.558(7) . ? C5 C6 1.391(7) . ? C5 C20 1.417(6) . ? C6 C7 1.412(6) . ? C7 C22 1.394(6) . ? C7 C8 1.433(7) . ? C8 C25 1.391(7) . ? C8 C9 1.443(6) . ? C9 C10 1.362(7) . ? C10 C27 1.425(7) . ? C10 C11 1.543(6) . ? C11 C12 1.537(7) . ? C11 C75 1.555(6) . ? C11 C29 1.564(7) . ? C12 C13 1.395(6) . ? C13 C14 1.407(6) . ? C13 C31 1.562(7) . ? C14 C15 1.382(6) . ? C14 C33 1.452(6) . ? C15 C16 1.440(6) . ? C16 C35 1.391(6) . ? C16 C17 1.423(6) . ? C17 C18 1.367(6) . ? C18 C37 1.431(6) . ? C18 C19 1.526(6) . ? C19 C20 1.530(6) . ? C19 C39 1.538(7) . ? C19 C77 1.562(7) . ? C20 C21 1.399(7) . ? C21 C22 1.407(7) . ? C21 C41 1.487(7) . ? C22 C23 1.445(7) . ? C23 C24 1.390(7) . ? C23 C42 1.449(7) . ? C24 C45 1.437(8) . ? C24 C25 1.449(6) . ? C25 C26 1.424(7) . ? C26 C27 1.399(6) . ? C26 C46 1.444(7) . ? C27 C28 1.443(7) . ? C28 C48 1.392(8) . ? C28 C29 1.432(7) . ? C29 C30 1.381(6) . ? C30 C50 1.452(7) . ? C30 C31 1.524(7) . ? C31 C32 1.537(6) . ? C31 C79 1.557(6) . ? C32 C52 1.375(7) . ? C32 C33 1.386(7) . ? C33 C34 1.397(6) . ? C34 C35 1.427(6) . ? C34 C54 1.436(6) . ? C35 C36 1.417(6) . ? C36 C37 1.381(6) . ? C36 C55 1.548(6) . ? C37 C38 1.444(6) . ? C38 C39 1.364(6) . ? C38 C57 1.500(7) . ? C39 C40 1.449(7) . ? C40 C41 1.382(6) . ? C40 C59 1.465(7) . ? C41 C42 1.445(7) . ? C42 C43 1.393(7) . ? C43 C44 1.429(7) . ? C43 C60 1.445(6) . ? C44 C45 1.395(7) . ? C44 C62 1.456(7) . ? C45 C46 1.453(7) . ? C46 C47 1.386(7) . ? C47 C48 1.435(7) . ? C47 C63 1.448(7) . ? C48 C49 1.433(6) . ? C49 C50 1.407(7) . ? C49 C64 1.435(7) . ? C50 C51 1.420(7) . ? C51 C66 1.398(6) . ? C51 C52 1.454(7) . ? C52 C53 1.426(7) . ? C53 C54 1.357(7) . ? C53 C67 1.538(6) . ? C54 C55 1.555(7) . ? C55 C56 1.523(6) . ? C55 C81 1.567(6) . ? C56 C68 1.326(7) . ? C56 C57 1.548(6) . ? C57 C58 1.515(7) . ? C57 C83 1.553(6) . ? C58 C69 1.392(7) . ? C58 C59 1.429(6) . ? C59 C60 1.396(7) . ? C60 C61 1.431(7) . ? C61 C70 1.412(6) . ? C61 C62 1.455(7) . ? C62 C63 1.385(7) . ? C63 C64 1.449(6) . ? C64 C65 1.400(7) . ? C65 C66 1.433(6) . ? C65 C70 1.460(7) . ? C66 C67 1.537(7) . ? C67 C68 1.505(7) . ? C67 C85 1.543(6) . ? C68 C69 1.479(6) . ? C69 C70 1.409(7) . ? C71 C72 1.523(7) . ? C73 C74 1.533(7) . ? C75 C76 1.521(9) . ? C77 C78 1.514(8) . ? C79 C80 1.532(8) . ? C81 C82 1.525(7) . ? C83 C84 1.511(8) . ? C85 C86 1.522(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F71D F71A C71 55.5(10) . . ? F71C F71B F71D 138.6(15) . . ? F71C F71B C71 87.1(12) . . ? F71D F71B C71 53.8(8) . . ? F71B F71C C71 55.6(13) . . ? F71A F71D C71 81.9(16) . . ? F71A F71D F71B 145.2(15) . . ? C71 F71D F71B 63.9(14) . . ? F72E F72B C72 84.4(14) . . ? F72E F72B F72D 140.9(18) . . ? C72 F72B F72D 56.6(11) . . ? F72D F72C C72 60.2(9) . . ? F72C F72D C72 74.2(16) . . ? F72C F72D F72B 135.2(16) . . ? C72 F72D F72B 61.0(9) . . ? F72B F72E C72 56.6(16) . . ? C9 C1 C2 110.5(4) . . ? C9 C1 C71 111.3(4) . . ? C2 C1 C71 111.0(4) . . ? C9 C1 C6 100.6(4) . . ? C2 C1 C6 108.9(3) . . ? C71 C1 C6 114.2(4) . . ? C3 C2 C12 119.7(4) . . ? C3 C2 C1 116.5(4) . . ? C12 C2 C1 122.1(4) . . ? C2 C3 C15 120.1(4) . . ? C2 C3 C4 126.9(4) . . ? C15 C3 C4 107.7(4) . . ? C17 C4 C5 110.6(3) . . ? C17 C4 C73 109.1(4) . . ? C5 C4 C73 112.3(3) . . ? C17 C4 C3 100.8(3) . . ? C5 C4 C3 107.8(4) . . ? C73 C4 C3 115.7(3) . . ? C6 C5 C20 119.8(4) . . ? C6 C5 C4 117.2(4) . . ? C20 C5 C4 121.1(4) . . ? C5 C6 C7 120.2(4) . . ? C5 C6 C1 125.8(4) . . ? C7 C6 C1 108.5(4) . . ? C22 C7 C6 120.4(4) . . ? C22 C7 C8 119.7(4) . . ? C6 C7 C8 110.8(4) . . ? C25 C8 C7 120.0(4) . . ? C25 C8 C9 121.9(4) . . ? C7 C8 C9 107.9(4) . . ? C10 C9 C8 119.2(5) . . ? C10 C9 C1 124.6(4) . . ? C8 C9 C1 109.6(4) . . ? C9 C10 C27 119.0(4) . . ? C9 C10 C11 123.3(4) . . ? C27 C10 C11 110.6(4) . . ? C12 C11 C10 110.6(4) . . ? C12 C11 C75 111.9(4) . . ? C10 C11 C75 111.5(4) . . ? C12 C11 C29 108.8(4) . . ? C10 C11 C29 99.8(4) . . ? C75 C11 C29 113.6(4) . . ? C13 C12 C2 119.1(4) . . ? C13 C12 C11 116.6(4) . . ? C2 C12 C11 122.4(4) . . ? C12 C13 C14 120.5(4) . . ? C12 C13 C31 125.9(4) . . ? C14 C13 C31 107.9(3) . . ? C15 C14 C13 120.0(4) . . ? C15 C14 C33 119.8(4) . . ? C13 C14 C33 110.4(4) . . ? C14 C15 C3 120.6(4) . . ? C14 C15 C16 119.6(4) . . ? C3 C15 C16 110.8(4) . . ? C35 C16 C17 121.3(4) . . ? C35 C16 C15 120.8(4) . . ? C17 C16 C15 107.9(3) . . ? C18 C17 C16 118.7(4) . . ? C18 C17 C4 124.8(4) . . ? C16 C17 C4 110.1(4) . . ? C17 C18 C37 119.7(4) . . ? C17 C18 C19 122.8(4) . . ? C37 C18 C19 109.3(4) . . ? C18 C19 C20 110.9(3) . . ? C18 C19 C39 100.6(3) . . ? C20 C19 C39 111.4(4) . . ? C18 C19 C77 114.3(4) . . ? C20 C19 C77 108.4(4) . . ? C39 C19 C77 111.1(4) . . ? C21 C20 C5 119.5(4) . . ? C21 C20 C19 115.1(4) . . ? C5 C20 C19 123.7(4) . . ? C20 C21 C22 120.9(4) . . ? C20 C21 C41 123.3(4) . . ? C22 C21 C41 107.5(4) . . ? C7 C22 C21 119.2(4) . . ? C7 C22 C23 120.4(4) . . ? C21 C22 C23 110.2(4) . . ? C24 C23 C22 119.9(4) . . ? C24 C23 C42 120.5(4) . . ? C22 C23 C42 106.8(4) . . ? C23 C24 C45 119.8(4) . . ? C23 C24 C25 119.3(4) . . ? C45 C24 C25 108.2(4) . . ? C8 C25 C26 118.8(4) . . ? C8 C25 C24 120.5(4) . . ? C26 C25 C24 108.1(4) . . ? C27 C26 C25 118.3(5) . . ? C27 C26 C46 120.1(4) . . ? C25 C26 C46 108.4(4) . . ? C26 C27 C10 122.5(4) . . ? C26 C27 C28 119.4(4) . . ? C10 C27 C28 108.4(4) . . ? C48 C28 C29 120.9(4) . . ? C48 C28 C27 120.2(4) . . ? C29 C28 C27 109.8(5) . . ? C30 C29 C28 121.1(4) . . ? C30 C29 C11 125.0(4) . . ? C28 C29 C11 108.8(4) . . ? C29 C30 C50 118.9(4) . . ? C29 C30 C31 118.4(4) . . ? C50 C30 C31 120.4(4) . . ? C30 C31 C32 112.2(4) . . ? C30 C31 C79 110.3(4) . . ? C32 C31 C79 108.0(3) . . ? C30 C31 C13 108.3(3) . . ? C32 C31 C13 100.2(4) . . ? C79 C31 C13 117.4(4) . . ? C52 C32 C33 118.7(4) . . ? C52 C32 C31 122.8(4) . . ? C33 C32 C31 110.7(4) . . ? C32 C33 C34 121.2(4) . . ? C32 C33 C14 108.3(4) . . ? C34 C33 C14 120.0(4) . . ? C33 C34 C35 119.9(4) . . ? C33 C34 C54 119.7(4) . . ? C35 C34 C54 109.5(4) . . ? C16 C35 C36 120.1(4) . . ? C16 C35 C34 119.8(4) . . ? C36 C35 C34 109.6(4) . . ? C37 C36 C35 117.7(4) . . ? C37 C36 C55 124.0(4) . . ? C35 C36 C55 109.6(4) . . ? C36 C37 C18 121.9(4) . . ? C36 C37 C38 122.4(4) . . ? C18 C37 C38 107.3(4) . . ? C39 C38 C37 110.9(4) . . ? C39 C38 C57 123.1(4) . . ? C37 C38 C57 121.6(4) . . ? C38 C39 C40 123.2(4) . . ? C38 C39 C19 109.7(4) . . ? C40 C39 C19 123.2(4) . . ? C41 C40 C39 116.9(4) . . ? C41 C40 C59 118.0(4) . . ? C39 C40 C59 117.4(4) . . ? C40 C41 C42 121.9(4) . . ? C40 C41 C21 120.5(4) . . ? C42 C41 C21 106.6(4) . . ? C43 C42 C41 120.5(4) . . ? C43 C42 C23 119.0(4) . . ? C41 C42 C23 108.8(4) . . ? C42 C43 C44 120.6(4) . . ? C42 C43 C60 117.9(4) . . ? C44 C43 C60 109.5(4) . . ? C45 C44 C43 120.2(4) . . ? C45 C44 C62 120.0(4) . . ? C43 C44 C62 107.1(4) . . ? C44 C45 C24 119.9(5) . . ? C44 C45 C46 119.6(4) . . ? C24 C45 C46 107.5(4) . . ? C47 C46 C26 119.9(4) . . ? C47 C46 C45 120.0(4) . . ? C26 C46 C45 107.7(5) . . ? C46 C47 C48 120.3(5) . . ? C46 C47 C63 120.4(4) . . ? C48 C47 C63 107.1(4) . . ? C28 C48 C49 118.5(4) . . ? C28 C48 C47 120.0(4) . . ? C49 C48 C47 109.0(4) . . ? C50 C49 C48 121.0(4) . . ? C50 C49 C64 121.4(4) . . ? C48 C49 C64 108.0(4) . . ? C49 C50 C51 115.4(4) . . ? C49 C50 C30 119.4(4) . . ? C51 C50 C30 120.5(5) . . ? C66 C51 C50 122.4(4) . . ? C66 C51 C52 108.5(4) . . ? C50 C51 C52 120.8(4) . . ? C32 C52 C53 120.6(5) . . ? C32 C52 C51 120.4(4) . . ? C53 C52 C51 109.5(4) . . ? C54 C53 C52 121.0(4) . . ? C54 C53 C67 122.4(4) . . ? C52 C53 C67 108.7(4) . . ? C53 C54 C34 118.3(4) . . ? C53 C54 C55 124.8(4) . . ? C34 C54 C55 108.6(4) . . ? C56 C55 C36 108.5(3) . . ? C56 C55 C54 107.5(4) . . ? C36 C55 C54 100.2(3) . . ? C56 C55 C81 114.4(3) . . ? C36 C55 C81 111.0(4) . . ? C54 C55 C81 114.1(3) . . ? C68 C56 C55 123.4(4) . . ? C68 C56 C57 109.0(4) . . ? C55 C56 C57 123.7(4) . . ? C38 C57 C58 109.0(4) . . ? C38 C57 C56 110.8(3) . . ? C58 C57 C56 101.7(4) . . ? C38 C57 C83 109.0(4) . . ? C58 C57 C83 110.4(4) . . ? C56 C57 C83 115.6(4) . . ? C69 C58 C59 120.5(5) . . ? C69 C58 C57 109.8(4) . . ? C59 C58 C57 124.1(4) . . ? C60 C59 C58 115.9(4) . . ? C60 C59 C40 119.5(4) . . ? C58 C59 C40 117.9(4) . . ? C59 C60 C61 121.3(4) . . ? C59 C60 C43 121.9(4) . . ? C61 C60 C43 107.4(4) . . ? C70 C61 C60 121.4(5) . . ? C70 C61 C62 120.5(4) . . ? C60 C61 C62 108.3(4) . . ? C63 C62 C61 119.6(4) . . ? C63 C62 C44 120.0(4) . . ? C61 C62 C44 107.7(5) . . ? C62 C63 C47 120.0(4) . . ? C62 C63 C64 120.1(4) . . ? C47 C63 C64 108.0(4) . . ? C65 C64 C49 120.9(4) . . ? C65 C64 C63 121.3(4) . . ? C49 C64 C63 107.8(4) . . ? C64 C65 C66 116.1(4) . . ? C64 C65 C70 118.8(4) . . ? C66 C65 C70 118.9(5) . . ? C51 C66 C65 120.5(4) . . ? C51 C66 C67 110.5(4) . . ? C65 C66 C67 123.8(4) . . ? C68 C67 C66 109.7(4) . . ? C68 C67 C53 107.1(4) . . ? C66 C67 C53 101.1(4) . . ? C68 C67 C85 110.4(4) . . ? C66 C67 C85 112.7(4) . . ? C53 C67 C85 115.3(4) . . ? C56 C68 C69 111.6(4) . . ? C56 C68 C67 126.6(4) . . ? C69 C68 C67 119.4(5) . . ? C58 C69 C70 123.2(4) . . ? C58 C69 C68 106.9(4) . . ? C70 C69 C68 123.9(4) . . ? C69 C70 C61 115.2(4) . . ? C69 C70 C65 118.0(4) . . ? C61 C70 C65 119.5(4) . . ? F71D C71 F71B 62.3(17) . . ? F71D C71 F71A 42.6(16) . . ? F71B C71 F71A 104.7(6) . . ? F71D C71 C72 120.0(10) . . ? F71B C71 C72 110.8(5) . . ? F71A C71 C72 101.7(4) . . ? F71D C71 C1 117.8(9) . . ? F71B C71 C1 111.6(4) . . ? F71A C71 C1 107.4(5) . . ? C72 C71 C1 119.1(4) . . ? F71D C71 F71C 98.6(16) . . ? F71B C71 F71C 37.3(12) . . ? F71A C71 F71C 139.0(12) . . ? C72 C71 F71C 86.2(11) . . ? C1 C71 F71C 103.1(8) . . ? F72D C72 F72B 62.4(16) . . ? F72D C72 F72A 120.6(9) . . ? F72B C72 F72A 111.3(5) . . ? F72D C72 F72C 45.6(15) . . ? F72B C72 F72C 108.0(6) . . ? F72A C72 F72C 104.5(5) . . ? F72D C72 C71 125.8(8) . . ? F72B C72 C71 114.4(5) . . ? F72A C72 C71 110.7(4) . . ? F72C C72 C71 107.3(5) . . ? F72D C72 F72E 101.4(17) . . ? F72B C72 F72E 39.0(14) . . ? F72A C72 F72E 93.5(8) . . ? F72C C72 F72E 147.0(15) . . ? C71 C72 F72E 91.3(16) . . ? F73B C73 F73A 106.4(4) . . ? F73B C73 C74 105.5(4) . . ? F73A C73 C74 107.6(4) . . ? F73B C73 C4 108.5(4) . . ? F73A C73 C4 111.0(4) . . ? C74 C73 C4 117.2(4) . . ? F74A C74 F74B 109.1(4) . . ? F74A C74 F74C 107.1(4) . . ? F74B C74 F74C 107.3(4) . . ? F74A C74 C73 112.0(4) . . ? F74B C74 C73 110.2(4) . . ? F74C C74 C73 111.0(4) . . ? F75A C75 F75B 106.6(5) . . ? F75A C75 C76 104.9(4) . . ? F75B C75 C76 106.2(4) . . ? F75A C75 C11 109.8(4) . . ? F75B C75 C11 109.6(4) . . ? C76 C75 C11 119.0(5) . . ? F76C C76 F76B 107.5(4) . . ? F76C C76 F76A 107.6(5) . . ? F76B C76 F76A 107.4(5) . . ? F76C C76 C75 111.4(5) . . ? F76B C76 C75 109.8(4) . . ? F76A C76 C75 112.8(4) . . ? F77A C77 F77B 106.9(4) . . ? F77A C77 C78 105.2(5) . . ? F77B C77 C78 107.0(4) . . ? F77A C77 C19 110.0(4) . . ? F77B C77 C19 108.2(4) . . ? C78 C77 C19 118.9(4) . . ? F78A C78 F78B 108.6(5) . . ? F78A C78 F78C 107.8(6) . . ? F78B C78 F78C 106.9(5) . . ? F78A C78 C77 111.4(5) . . ? F78B C78 C77 111.3(6) . . ? F78C C78 C77 110.7(5) . . ? F79A C79 F79B 105.7(5) . . ? F79A C79 C80 107.3(4) . . ? F79B C79 C80 106.4(4) . . ? F79A C79 C31 111.7(4) . . ? F79B C79 C31 107.6(4) . . ? C80 C79 C31 117.3(5) . . ? F80C C80 F80A 107.9(4) . . ? F80C C80 F80B 107.5(4) . . ? F80A C80 F80B 108.1(5) . . ? F80C C80 C79 110.6(5) . . ? F80A C80 C79 111.2(4) . . ? F80B C80 C79 111.4(4) . . ? F81A C81 F81B 106.5(4) . . ? F81A C81 C82 107.2(4) . . ? F81B C81 C82 105.1(5) . . ? F81A C81 C55 110.8(4) . . ? F81B C81 C55 109.2(4) . . ? C82 C81 C55 117.4(4) . . ? F82B C82 F82A 109.0(5) . . ? F82B C82 F82C 107.7(5) . . ? F82A C82 F82C 108.1(4) . . ? F82B C82 C81 111.0(4) . . ? F82A C82 C81 110.3(4) . . ? F82C C82 C81 110.6(5) . . ? F83A C83 F83B 107.0(4) . . ? F83A C83 C84 108.0(4) . . ? F83B C83 C84 105.9(4) . . ? F83A C83 C57 109.0(4) . . ? F83B C83 C57 108.2(4) . . ? C84 C83 C57 118.2(5) . . ? F84A C84 F84B 108.1(5) . . ? F84A C84 F84C 108.9(6) . . ? F84B C84 F84C 106.3(5) . . ? F84A C84 C83 112.0(4) . . ? F84B C84 C83 111.1(5) . . ? F84C C84 C83 110.2(5) . . ? F85B C85 F85A 107.1(4) . . ? F85B C85 C86 108.4(5) . . ? F85A C85 C86 106.7(5) . . ? F85B C85 C67 109.2(4) . . ? F85A C85 C67 108.0(4) . . ? C86 C85 C67 117.1(4) . . ? F86C C86 F86A 107.7(7) . . ? F86C C86 F86B 109.8(5) . . ? F86A C86 F86B 107.9(5) . . ? F86C C86 C85 112.8(6) . . ? F86A C86 C85 109.9(4) . . ? F86B C86 C85 108.6(6) . . ? _diffrn_measured_fraction_theta_max 0.747 _diffrn_reflns_theta_full 35.60 _diffrn_measured_fraction_theta_full 0.870 _refine_diff_density_max 0.727 _refine_diff_density_min -0.580 _refine_diff_density_rms 0.091 # Attachment '705094.CIF' data_9p1p13 _database_code_depnum_ccdc_archive 'CCDC 705094' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C89 H7 F40' _chemical_formula_weight 1835.95 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 41.6537(2) _cell_length_b 13.43820(10) _cell_length_c 24.46250(10) _cell_angle_alpha 90.00 _cell_angle_beta 117.3503(2) _cell_angle_gamma 90.00 _cell_volume 12162.22(12) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 40000 _cell_measurement_theta_min 5 _cell_measurement_theta_max 34 _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.005 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7208 _exptl_absorpt_coefficient_mu 0.203 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90500 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL 14.1, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 76051 _diffrn_reflns_av_R_equivalents 0.0503 _diffrn_reflns_av_sigmaI/netI 0.0250 _diffrn_reflns_limit_h_min -54 _diffrn_reflns_limit_h_max 55 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 37.08 _reflns_number_total 11920 _reflns_number_gt 11795 _reflns_threshold_expression >2sigma(I) _computing_data_collection DENZO _computing_cell_refinement HKL2000 _computing_data_reduction HKL2000 _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+25.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0027(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 11920 _refine_ls_number_parameters 1228 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0510 _refine_ls_R_factor_gt 0.0507 _refine_ls_wR_factor_ref 0.1186 _refine_ls_wR_factor_gt 0.1184 _refine_ls_goodness_of_fit_ref 1.136 _refine_ls_restrained_S_all 1.136 _refine_ls_shift/su_max 0.023 _refine_ls_shift/su_mean 0.002 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 F71A F 0.48513(4) 0.25229(10) 0.46946(6) 0.0346(3) Uani 1 1 d . . . F71B F 0.48696(4) 0.41109(10) 0.45681(6) 0.0345(3) Uani 1 1 d . . . F72A F 0.48222(5) 0.36025(13) 0.55858(6) 0.0503(4) Uani 1 1 d . . . F72B F 0.43461(5) 0.43698(11) 0.49439(6) 0.0430(4) Uani 1 1 d . . . F72C F 0.43294(5) 0.27946(12) 0.50687(7) 0.0462(4) Uani 1 1 d . . . F73A F 0.44671(8) 0.1024(2) 0.45557(17) 0.0335(6) Uani 0.835(3) 1 d P . . F73B F 0.47210(7) 0.02138(18) 0.40824(12) 0.0365(5) Uani 0.835(3) 1 d P . . F73C F 0.4009(5) -0.0326(9) 0.3898(7) 0.050(3) Uani 0.165(3) 1 d P . . F73D F 0.4324(5) 0.0879(14) 0.4500(10) 0.049(4) Uani 0.165(3) 1 d P . . F74A F 0.41852(6) -0.11239(12) 0.36731(8) 0.0470(5) Uani 0.835(3) 1 d P . . F74B F 0.38765(7) -0.02429(18) 0.40053(13) 0.0458(6) Uani 0.835(3) 1 d P . . F74C F 0.43950(5) -0.08603(12) 0.46400(7) 0.0367(5) Uani 0.835(3) 1 d P . . F74D F 0.4631(3) -0.0650(8) 0.3723(5) 0.062(3) Uani 0.165(3) 1 d P . . F74E F 0.4675(3) -0.0865(9) 0.4629(6) 0.066(4) Uani 0.165(3) 1 d P . . F74F F 0.4904(4) 0.0419(9) 0.4431(7) 0.052(3) Uani 0.165(3) 1 d P . . F75A F 0.27296(4) 0.33247(9) 0.34879(6) 0.0310(3) Uani 1 1 d . . . F75B F 0.25248(3) 0.46937(10) 0.29689(6) 0.0311(3) Uani 1 1 d . . . F76A F 0.27856(4) 0.48867(10) 0.41916(6) 0.0358(3) Uani 1 1 d . . . F76B F 0.30809(4) 0.57315(10) 0.38225(7) 0.0386(3) Uani 1 1 d . . . F76C F 0.33142(4) 0.43990(11) 0.43448(6) 0.0385(3) Uani 1 1 d . . . F77A F 0.40796(3) 0.76325(9) 0.21698(6) 0.0298(3) Uani 1 1 d . . . F77B F 0.44138(3) 0.67401(9) 0.18896(6) 0.0286(3) Uani 1 1 d . . . F78A F 0.48962(4) 0.64662(11) 0.31036(7) 0.0389(3) Uani 1 1 d . . . F78B F 0.47784(4) 0.80029(11) 0.28308(7) 0.0420(3) Uani 1 1 d . . . F78C F 0.45558(4) 0.73186(11) 0.33787(6) 0.0396(3) Uani 1 1 d . . . F79A F 0.46735(4) 0.06849(10) 0.10995(7) 0.0383(3) Uani 1 1 d . . . F79B F 0.47924(4) -0.01332(12) 0.19335(6) 0.0446(4) Uani 1 1 d . . . F80A F 0.46140(4) -0.12798(10) 0.09534(6) 0.0384(3) Uani 1 1 d . . . F80B F 0.42066(5) -0.13356(11) 0.12596(9) 0.0550(5) Uani 1 1 d . . . F80C F 0.41087(4) -0.05228(11) 0.04439(6) 0.0418(3) Uani 1 1 d . . . F81A F 0.24674(3) 0.65255(9) 0.13490(6) 0.0320(3) Uani 1 1 d . . . F81B F 0.23315(4) 0.57494(10) 0.19977(6) 0.0337(3) Uani 1 1 d . . . F82A F 0.20982(4) 0.51262(11) 0.04804(6) 0.0370(3) Uani 1 1 d . . . F82B F 0.17921(3) 0.58777(10) 0.08635(6) 0.0345(3) Uani 1 1 d . . . F82C F 0.19596(4) 0.43598(11) 0.11179(8) 0.0430(3) Uani 1 1 d . . . F83A F 0.30471(4) 0.76162(9) 0.17996(5) 0.0279(3) Uani 1 1 d . . . F83B F 0.36003(3) 0.77792(8) 0.25210(6) 0.0291(3) Uani 1 1 d . . . F84A F 0.31284(4) 0.85717(9) 0.28217(6) 0.0342(3) Uani 1 1 d . . . F84B F 0.28308(3) 0.72030(10) 0.26754(6) 0.0321(3) Uani 1 1 d . . . F84C F 0.33826(4) 0.72897(10) 0.33837(6) 0.0332(3) Uani 1 1 d . . . F85A F 0.45586(4) 0.23522(10) 0.05771(6) 0.0335(3) Uani 1 1 d . . . F85B F 0.45148(4) 0.39403(10) 0.06960(6) 0.0317(3) Uani 1 1 d . . . F86A F 0.38624(4) 0.39550(11) -0.03444(6) 0.0371(3) Uani 1 1 d . . . F86B F 0.38991(4) 0.23721(11) -0.04406(6) 0.0422(3) Uani 1 1 d . . . F86C F 0.42976(4) 0.33490(12) -0.04819(6) 0.0391(3) Uani 1 1 d . . . C1 C 0.43383(6) 0.32966(14) 0.38610(9) 0.0223(4) Uani 1 1 d . . . C2 C 0.44898(5) 0.28462(14) 0.34536(9) 0.0218(4) Uani 1 1 d . . . C3 C 0.44508(6) 0.18343(14) 0.33356(9) 0.0229(4) Uani 1 1 d . . . C4 C 0.41910(6) 0.11470(14) 0.34561(9) 0.0247(4) Uani 1 1 d . . . C5 C 0.38952(6) 0.17881(14) 0.34921(9) 0.0232(4) Uani 1 1 d . . . C6 C 0.39854(6) 0.27290(14) 0.37412(9) 0.0219(4) Uani 1 1 d . . . C7 C 0.37112(6) 0.34427(14) 0.36580(9) 0.0214(4) Uani 1 1 d . . . C8 C 0.38391(5) 0.44356(14) 0.36157(8) 0.0203(4) Uani 1 1 d . . . C9 C 0.41870(5) 0.43468(14) 0.36585(8) 0.0207(4) Uani 1 1 d . . . C10 C 0.42770(5) 0.49388(14) 0.32901(9) 0.0204(4) Uani 1 1 d . . . C11 C 0.44633(5) 0.44980(14) 0.29686(9) 0.0207(4) Uani 1 1 d . . . C12 C 0.45775(5) 0.34847(14) 0.30651(9) 0.0210(4) Uani 1 1 d . . . C13 C 0.46269(5) 0.30521(14) 0.25846(9) 0.0218(4) Uani 1 1 d . . . C14 C 0.46017(5) 0.20052(14) 0.24863(9) 0.0221(4) Uani 1 1 d . . . C15 C 0.45087(6) 0.14168(14) 0.28506(9) 0.0232(4) Uani 1 1 d . . . C16 C 0.42636(6) 0.05790(14) 0.25700(9) 0.0239(4) Uani 1 1 d . . . C17 C 0.40429(6) 0.05052(14) 0.28711(9) 0.0245(4) Uani 1 1 d . . . C18 C 0.36820(6) 0.02799(14) 0.25386(9) 0.0250(4) Uani 1 1 d . . . C19 C 0.34094(6) 0.08115(14) 0.26481(10) 0.0247(4) Uani 1 1 d . . . C20 C 0.35172(6) 0.15468(14) 0.31194(9) 0.0238(4) Uani 1 1 d . . . C21 C 0.32536(6) 0.22830(14) 0.30335(9) 0.0223(4) Uani 1 1 d . . . C22 C 0.33521(6) 0.32126(14) 0.33363(9) 0.0216(4) Uani 1 1 d . . . C23 C 0.30556(5) 0.39906(14) 0.29987(9) 0.0215(4) Uani 1 1 d . . . C24 C 0.32153(5) 0.49165(13) 0.28609(9) 0.0201(4) Uani 1 1 d . . . C25 C 0.36005(5) 0.51439(13) 0.32285(9) 0.0196(4) Uani 1 1 d . . . C26 C 0.37050(5) 0.58029(13) 0.28910(9) 0.0196(4) Uani 1 1 d . . . C27 C 0.40433(5) 0.57078(13) 0.29183(9) 0.0199(4) Uani 1 1 d . . . C28 C 0.41135(5) 0.58788(13) 0.23598(9) 0.0202(4) Uani 1 1 d . . . C29 C 0.43472(5) 0.49670(14) 0.24016(9) 0.0210(4) Uani 1 1 d . . . C30 C 0.43201(5) 0.44381(14) 0.18768(9) 0.0208(4) Uani 1 1 d . . . C31 C 0.44926(5) 0.35161(14) 0.19939(9) 0.0214(4) Uani 1 1 d . . . C32 C 0.43867(5) 0.27199(14) 0.15383(9) 0.0216(4) Uani 1 1 d . . . C33 C 0.44562(5) 0.18229(14) 0.18259(9) 0.0221(4) Uani 1 1 d . . . C34 C 0.42667(6) 0.08570(14) 0.15265(9) 0.0235(4) Uani 1 1 d . . . C35 C 0.41267(6) 0.03633(14) 0.19466(9) 0.0235(4) Uani 1 1 d . . . C36 C 0.37526(6) 0.01430(14) 0.16018(9) 0.0244(4) Uani 1 1 d . . . C37 C 0.35328(6) 0.00829(14) 0.18930(10) 0.0254(4) Uani 1 1 d . . . C38 C 0.31711(6) 0.04974(14) 0.16026(10) 0.0251(4) Uani 1 1 d . . . C39 C 0.31007(6) 0.09413(14) 0.20800(10) 0.0248(4) Uani 1 1 d . . . C40 C 0.28740(5) 0.18018(14) 0.19499(10) 0.0240(4) Uani 1 1 d . . . C41 C 0.29362(6) 0.24101(14) 0.24581(10) 0.0236(4) Uani 1 1 d . . . C42 C 0.28314(5) 0.34387(14) 0.23907(9) 0.0221(4) Uani 1 1 d . . . C43 C 0.27047(5) 0.38864(14) 0.18344(9) 0.0214(4) Uani 1 1 d . . . C44 C 0.27587(5) 0.49914(14) 0.17367(9) 0.0210(4) Uani 1 1 d . . . C45 C 0.30758(5) 0.54051(13) 0.23184(9) 0.0199(4) Uani 1 1 d . . . C46 C 0.33651(5) 0.61458(13) 0.23172(9) 0.0201(4) Uani 1 1 d . . . C47 C 0.34264(5) 0.59205(13) 0.17674(9) 0.0199(4) Uani 1 1 d . . . C48 C 0.37571(5) 0.57860(13) 0.17909(9) 0.0206(4) Uani 1 1 d . . . C49 C 0.37202(5) 0.51963(13) 0.12643(9) 0.0207(4) Uani 1 1 d . . . C50 C 0.39950(5) 0.45748(14) 0.12767(9) 0.0209(4) Uani 1 1 d . . . C51 C 0.38810(5) 0.37878(14) 0.08452(9) 0.0208(4) Uani 1 1 d . . . C52 C 0.41193(5) 0.28952(14) 0.08755(9) 0.0217(4) Uani 1 1 d . . . C53 C 0.38434(5) 0.20333(14) 0.06718(9) 0.0220(4) Uani 1 1 d . . . C54 C 0.39081(6) 0.11272(14) 0.09634(9) 0.0228(4) Uani 1 1 d . . . C55 C 0.36163(6) 0.06111(14) 0.10000(9) 0.0235(4) Uani 1 1 d . . . C56 C 0.32659(6) 0.09948(14) 0.07241(9) 0.0234(4) Uani 1 1 d . . . C57 C 0.30410(6) 0.09382(14) 0.10327(10) 0.0243(4) Uani 1 1 d . . . C58 C 0.28330(5) 0.18537(14) 0.09084(9) 0.0231(4) Uani 1 1 d . . . C59 C 0.27381(5) 0.22705(14) 0.13500(10) 0.0237(4) Uani 1 1 d . . . C60 C 0.26770(5) 0.33122(14) 0.13132(9) 0.0222(4) Uani 1 1 d . . . C61 C 0.27762(5) 0.39254(14) 0.09423(9) 0.0214(4) Uani 1 1 d . . . C62 C 0.28744(5) 0.48878(14) 0.12283(9) 0.0204(4) Uani 1 1 d . . . C63 C 0.31618(5) 0.53796(13) 0.12329(9) 0.0205(4) Uani 1 1 d . . . C64 C 0.33491(5) 0.49537(14) 0.09167(9) 0.0207(4) Uani 1 1 d . . . C65 C 0.32390(5) 0.40606(14) 0.05843(9) 0.0211(4) Uani 1 1 d . . . C66 C 0.35139(5) 0.35185(14) 0.05208(8) 0.0211(4) Uani 1 1 d . . . C67 C 0.34868(5) 0.24547(14) 0.04153(8) 0.0213(4) Uani 1 1 d . . . C68 C 0.32002(5) 0.19395(14) 0.04232(9) 0.0222(4) Uani 1 1 d . . . C69 C 0.29326(5) 0.24683(14) 0.05382(9) 0.0226(4) Uani 1 1 d . . . C70 C 0.29402(5) 0.35193(14) 0.05947(9) 0.0214(4) Uani 1 1 d . . . C71 C 0.46467(6) 0.33519(15) 0.45366(9) 0.0268(4) Uani 1 1 d . . . C72 C 0.45350(7) 0.35348(17) 0.50475(10) 0.0325(5) Uani 1 1 d . . . C73 C 0.44008(11) 0.0506(3) 0.4044(2) 0.0237(8) Uani 0.835(3) 1 d P . . C73A C 0.4283(7) 0.0311(18) 0.4021(13) 0.034(5) Uani 0.165(3) 1 d P . . C74 C 0.42105(11) -0.0453(2) 0.40866(16) 0.0295(7) Uani 0.835(3) 1 d P . . C74A C 0.4633(6) -0.0183(17) 0.4186(8) 0.044(5) Uani 0.165(3) 1 d P . . C75 C 0.28300(6) 0.42003(14) 0.33433(10) 0.0239(4) Uani 1 1 d . . . C76 C 0.30085(6) 0.48175(16) 0.39378(10) 0.0284(4) Uani 1 1 d . . . C77 C 0.43085(6) 0.68521(14) 0.23356(9) 0.0230(4) Uani 1 1 d . . . C78 C 0.46420(6) 0.71660(16) 0.29262(10) 0.0295(4) Uani 1 1 d . . . C79 C 0.45223(6) 0.01719(15) 0.13945(9) 0.0266(4) Uani 1 1 d . . . C80 C 0.43580(6) -0.07621(16) 0.10051(10) 0.0294(4) Uani 1 1 d . . . C81 C 0.24091(6) 0.56216(15) 0.15238(9) 0.0236(4) Uani 1 1 d . . . C82 C 0.20583(6) 0.52299(16) 0.09872(10) 0.0270(4) Uani 1 1 d . . . C83 C 0.32883(5) 0.72673(14) 0.23546(9) 0.0221(4) Uani 1 1 d . . . C84 C 0.31547(6) 0.75852(14) 0.28196(10) 0.0255(4) Uani 1 1 d . . . C85 C 0.43219(6) 0.30864(15) 0.04905(9) 0.0253(4) Uani 1 1 d . . . C86 C 0.40900(6) 0.31931(17) -0.02083(10) 0.0295(4) Uani 1 1 d . . . C87 C 0.26814(10) 0.7755(2) 0.02009(12) 0.0530(8) Uani 1 1 d . . . H87A H 0.2656 0.8476 0.0108 0.064 Uiso 1 1 calc R . . H87B H 0.2739 0.7673 0.0638 0.064 Uiso 1 1 calc R . . C88 C 0.29917(10) 0.7361(2) 0.01129(14) 0.0544(7) Uani 1 1 d . . . H88A H 0.2940 0.7469 -0.0320 0.065 Uiso 1 1 calc R . . H88B H 0.3012 0.6635 0.0190 0.065 Uiso 1 1 calc R . . C89 C 0.33510(11) 0.7849(3) 0.05334(16) 0.0676(9) Uani 1 1 d . . . H89A H 0.3338 0.8563 0.0444 0.101 Uiso 1 1 calc R . . H89B H 0.3543 0.7547 0.0464 0.101 Uiso 1 1 calc R . . H89C H 0.3404 0.7750 0.0963 0.101 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F71A 0.0350(8) 0.0370(7) 0.0231(6) 0.0017(5) 0.0059(6) 0.0168(5) F71B 0.0278(7) 0.0401(7) 0.0262(7) -0.0039(5) 0.0044(6) -0.0043(5) F72A 0.0496(10) 0.0705(11) 0.0166(6) -0.0033(6) 0.0031(7) 0.0174(8) F72B 0.0592(10) 0.0414(8) 0.0272(7) 0.0013(5) 0.0188(7) 0.0232(7) F72C 0.0647(11) 0.0482(8) 0.0338(7) 0.0067(6) 0.0296(8) 0.0027(7) F73A 0.0459(18) 0.0270(10) 0.0184(11) 0.0023(7) 0.0068(14) 0.0018(11) F73B 0.0305(12) 0.0439(12) 0.0396(13) 0.0211(10) 0.0198(11) 0.0133(9) F73C 0.046(10) 0.038(6) 0.060(9) 0.012(5) 0.017(8) 0.002(7) F73D 0.063(12) 0.039(8) 0.035(7) -0.006(6) 0.015(10) 0.017(8) F74A 0.0812(15) 0.0194(8) 0.0344(9) 0.0015(6) 0.0213(10) 0.0001(8) F74B 0.0359(14) 0.0431(11) 0.0609(15) 0.0227(9) 0.0243(12) 0.0030(9) F74C 0.0470(11) 0.0305(8) 0.0305(9) 0.0149(6) 0.0159(8) 0.0038(7) F74D 0.072(8) 0.060(7) 0.056(6) 0.006(5) 0.032(6) 0.038(6) F74E 0.066(8) 0.068(7) 0.067(8) 0.035(6) 0.032(7) 0.026(6) F74F 0.044(8) 0.057(7) 0.052(8) 0.001(5) 0.021(7) 0.014(5) F75A 0.0372(7) 0.0278(6) 0.0372(7) -0.0029(5) 0.0250(7) -0.0072(5) F75B 0.0229(6) 0.0388(7) 0.0328(7) -0.0006(5) 0.0138(6) 0.0051(5) F76A 0.0366(8) 0.0447(8) 0.0362(7) -0.0089(6) 0.0253(7) -0.0036(6) F76B 0.0508(9) 0.0304(7) 0.0439(8) -0.0116(6) 0.0298(8) -0.0113(6) F76C 0.0314(8) 0.0529(8) 0.0277(7) -0.0063(6) 0.0107(7) 0.0046(6) F77A 0.0298(7) 0.0207(6) 0.0398(7) 0.0025(5) 0.0169(6) -0.0002(4) F77B 0.0327(7) 0.0293(6) 0.0298(6) -0.0011(5) 0.0196(6) -0.0049(5) F78A 0.0225(7) 0.0441(8) 0.0394(8) -0.0027(6) 0.0051(7) -0.0038(5) F78B 0.0412(8) 0.0374(7) 0.0446(8) -0.0058(6) 0.0173(7) -0.0221(6) F78C 0.0424(8) 0.0474(8) 0.0305(7) -0.0155(6) 0.0182(7) -0.0160(6) F79A 0.0394(8) 0.0316(7) 0.0575(9) -0.0064(6) 0.0340(8) -0.0004(5) F79B 0.0394(9) 0.0536(9) 0.0264(7) -0.0055(6) 0.0027(7) 0.0263(7) F80A 0.0414(8) 0.0349(7) 0.0373(7) -0.0081(5) 0.0166(7) 0.0127(6) F80B 0.0925(13) 0.0258(7) 0.0765(11) -0.0075(7) 0.0644(11) -0.0085(7) F80C 0.0381(8) 0.0467(8) 0.0286(7) -0.0129(6) 0.0051(7) 0.0083(6) F81A 0.0261(7) 0.0230(6) 0.0409(7) 0.0017(5) 0.0101(6) 0.0045(5) F81B 0.0261(7) 0.0492(8) 0.0248(6) -0.0048(5) 0.0107(6) 0.0111(5) F82A 0.0293(7) 0.0517(8) 0.0223(6) -0.0080(5) 0.0051(6) 0.0092(6) F82B 0.0199(7) 0.0432(7) 0.0327(7) -0.0026(5) 0.0055(6) 0.0105(5) F82C 0.0243(7) 0.0393(8) 0.0538(9) 0.0062(6) 0.0081(7) -0.0058(5) F83A 0.0326(7) 0.0235(6) 0.0227(6) 0.0036(4) 0.0085(6) 0.0067(5) F83B 0.0266(7) 0.0210(5) 0.0393(7) -0.0041(5) 0.0150(6) -0.0048(4) F84A 0.0453(8) 0.0207(6) 0.0384(7) -0.0039(5) 0.0208(7) 0.0057(5) F84B 0.0273(7) 0.0345(7) 0.0377(7) -0.0064(5) 0.0178(6) 0.0004(5) F84C 0.0383(8) 0.0350(7) 0.0215(6) -0.0018(5) 0.0096(6) 0.0071(5) F85A 0.0320(7) 0.0435(7) 0.0287(7) 0.0037(5) 0.0171(6) 0.0147(5) F85B 0.0286(7) 0.0392(7) 0.0305(7) -0.0045(5) 0.0162(6) -0.0082(5) F86A 0.0351(8) 0.0492(8) 0.0296(7) 0.0128(6) 0.0170(7) 0.0147(6) F86B 0.0510(9) 0.0472(8) 0.0227(6) -0.0054(5) 0.0120(7) -0.0097(7) F86C 0.0388(8) 0.0586(9) 0.0275(7) 0.0046(6) 0.0217(7) 0.0073(6) C1 0.0233(10) 0.0232(9) 0.0186(9) 0.0008(7) 0.0079(9) 0.0031(7) C2 0.0191(10) 0.0251(9) 0.0158(9) -0.0007(7) 0.0035(9) 0.0036(7) C3 0.0225(10) 0.0260(9) 0.0164(9) 0.0030(7) 0.0055(9) 0.0057(7) C4 0.0290(11) 0.0219(9) 0.0218(9) 0.0032(7) 0.0105(9) 0.0036(7) C5 0.0290(11) 0.0218(9) 0.0202(9) 0.0040(7) 0.0125(9) 0.0035(7) C6 0.0239(10) 0.0246(9) 0.0154(9) 0.0033(7) 0.0074(9) 0.0027(7) C7 0.0251(10) 0.0218(9) 0.0175(9) 0.0001(6) 0.0100(9) 0.0015(7) C8 0.0212(10) 0.0221(9) 0.0162(8) -0.0026(6) 0.0074(9) 0.0001(7) C9 0.0210(10) 0.0233(9) 0.0142(8) -0.0026(6) 0.0050(8) 0.0008(7) C10 0.0174(10) 0.0225(9) 0.0178(9) -0.0040(6) 0.0051(9) -0.0022(6) C11 0.0160(9) 0.0239(9) 0.0194(9) -0.0041(7) 0.0057(9) -0.0026(7) C12 0.0144(9) 0.0269(9) 0.0168(9) -0.0020(7) 0.0029(8) 0.0008(7) C13 0.0162(9) 0.0265(9) 0.0196(9) -0.0017(7) 0.0057(9) 0.0015(7) C14 0.0177(10) 0.0259(9) 0.0195(9) -0.0002(7) 0.0057(9) 0.0047(7) C15 0.0224(10) 0.0230(9) 0.0198(9) 0.0003(7) 0.0059(9) 0.0064(7) C16 0.0257(11) 0.0194(8) 0.0233(10) 0.0021(7) 0.0084(9) 0.0052(7) C17 0.0329(12) 0.0173(8) 0.0226(9) 0.0036(7) 0.0121(10) 0.0053(7) C18 0.0326(11) 0.0157(8) 0.0269(10) 0.0022(7) 0.0139(10) 0.0015(7) C19 0.0293(11) 0.0186(8) 0.0287(10) 0.0021(7) 0.0155(10) -0.0017(7) C20 0.0300(11) 0.0203(9) 0.0232(9) 0.0030(7) 0.0140(10) -0.0002(7) C21 0.0254(11) 0.0209(9) 0.0233(9) 0.0009(7) 0.0136(9) -0.0020(7) C22 0.0262(11) 0.0203(8) 0.0211(9) 0.0013(7) 0.0133(9) 0.0006(7) C23 0.0215(10) 0.0217(9) 0.0225(9) -0.0006(7) 0.0111(9) 0.0001(7) C24 0.0188(10) 0.0207(8) 0.0209(9) -0.0029(6) 0.0094(9) 0.0001(6) C25 0.0200(10) 0.0199(8) 0.0180(9) -0.0041(6) 0.0080(9) -0.0008(6) C26 0.0193(10) 0.0179(8) 0.0181(9) -0.0035(6) 0.0057(8) -0.0009(6) C27 0.0200(10) 0.0200(8) 0.0182(9) -0.0032(6) 0.0075(9) -0.0026(6) C28 0.0189(10) 0.0203(8) 0.0202(9) -0.0019(6) 0.0079(9) -0.0021(6) C29 0.0176(9) 0.0217(9) 0.0230(9) -0.0027(7) 0.0089(9) -0.0025(6) C30 0.0174(10) 0.0241(9) 0.0212(9) -0.0006(7) 0.0092(9) -0.0017(7) C31 0.0168(9) 0.0260(9) 0.0210(9) -0.0022(7) 0.0083(9) -0.0008(7) C32 0.0180(10) 0.0268(9) 0.0192(9) -0.0030(7) 0.0078(9) 0.0015(7) C33 0.0172(10) 0.0270(9) 0.0203(9) -0.0024(7) 0.0069(9) 0.0038(7) C34 0.0248(11) 0.0227(9) 0.0212(9) -0.0019(7) 0.0090(9) 0.0041(7) C35 0.0277(11) 0.0185(8) 0.0229(9) -0.0004(7) 0.0105(9) 0.0043(7) C36 0.0287(11) 0.0173(8) 0.0249(10) -0.0025(7) 0.0104(10) 0.0020(7) C37 0.0318(11) 0.0154(8) 0.0293(10) -0.0016(7) 0.0141(10) -0.0005(7) C38 0.0280(11) 0.0172(8) 0.0305(10) -0.0044(7) 0.0139(10) -0.0053(7) C39 0.0272(11) 0.0194(9) 0.0301(11) -0.0023(7) 0.0150(10) -0.0053(7) C40 0.0204(10) 0.0223(9) 0.0295(10) -0.0027(7) 0.0117(9) -0.0052(7) C41 0.0230(10) 0.0218(9) 0.0297(10) -0.0005(7) 0.0153(10) -0.0043(7) C42 0.0196(10) 0.0232(9) 0.0260(10) -0.0025(7) 0.0127(9) -0.0024(7) C43 0.0158(9) 0.0224(9) 0.0256(10) -0.0027(7) 0.0091(9) -0.0010(6) C44 0.0168(10) 0.0221(9) 0.0212(9) -0.0017(7) 0.0064(9) 0.0002(6) C45 0.0178(9) 0.0202(8) 0.0208(9) -0.0020(7) 0.0080(9) 0.0009(6) C46 0.0196(10) 0.0188(8) 0.0202(9) -0.0007(6) 0.0077(9) 0.0003(6) C47 0.0220(10) 0.0158(8) 0.0199(9) 0.0013(6) 0.0078(9) 0.0013(6) C48 0.0229(10) 0.0179(8) 0.0208(9) 0.0007(6) 0.0097(9) -0.0012(6) C49 0.0227(10) 0.0206(8) 0.0189(9) 0.0016(6) 0.0096(9) -0.0004(7) C50 0.0207(10) 0.0223(9) 0.0201(9) 0.0013(7) 0.0098(9) -0.0009(7) C51 0.0205(10) 0.0244(9) 0.0165(9) 0.0016(7) 0.0076(9) 0.0014(7) C52 0.0213(10) 0.0250(9) 0.0180(9) -0.0011(7) 0.0083(9) 0.0023(7) C53 0.0214(10) 0.0262(9) 0.0162(9) -0.0035(7) 0.0067(9) 0.0022(7) C54 0.0231(10) 0.0243(9) 0.0185(9) -0.0038(7) 0.0073(9) 0.0031(7) C55 0.0263(11) 0.0207(9) 0.0204(9) -0.0054(7) 0.0080(9) 0.0012(7) C56 0.0243(11) 0.0212(9) 0.0214(9) -0.0070(7) 0.0077(9) -0.0020(7) C57 0.0230(10) 0.0204(9) 0.0267(10) -0.0064(7) 0.0089(9) -0.0042(7) C58 0.0169(10) 0.0236(9) 0.0240(10) -0.0057(7) 0.0054(9) -0.0039(7) C59 0.0186(10) 0.0237(9) 0.0270(10) -0.0050(7) 0.0090(9) -0.0049(7) C60 0.0152(9) 0.0247(9) 0.0234(10) -0.0030(7) 0.0061(9) -0.0011(7) C61 0.0144(9) 0.0249(9) 0.0189(9) -0.0012(7) 0.0025(9) 0.0015(7) C62 0.0167(9) 0.0218(9) 0.0180(9) 0.0009(6) 0.0040(8) 0.0038(6) C63 0.0208(10) 0.0195(8) 0.0174(9) 0.0015(6) 0.0056(9) 0.0028(7) C64 0.0210(10) 0.0212(8) 0.0175(9) 0.0026(6) 0.0069(9) 0.0014(7) C65 0.0187(10) 0.0244(9) 0.0148(8) 0.0013(6) 0.0030(8) 0.0028(7) C66 0.0225(10) 0.0243(9) 0.0151(8) 0.0003(6) 0.0073(9) 0.0008(7) C67 0.0219(10) 0.0245(9) 0.0140(8) -0.0017(6) 0.0052(9) 0.0029(7) C68 0.0198(10) 0.0256(9) 0.0153(9) -0.0050(7) 0.0030(9) 0.0006(7) C69 0.0167(10) 0.0264(9) 0.0177(9) -0.0040(7) 0.0018(9) -0.0003(7) C70 0.0180(10) 0.0240(9) 0.0162(9) -0.0015(6) 0.0027(8) 0.0022(7) C71 0.0273(11) 0.0268(10) 0.0209(10) 0.0015(7) 0.0064(10) 0.0077(8) C72 0.0372(13) 0.0345(11) 0.0205(10) 0.0024(8) 0.0088(11) 0.0102(9) C73 0.029(2) 0.0199(18) 0.0247(16) 0.0040(12) 0.0143(19) 0.0015(14) C73A 0.039(15) 0.030(12) 0.028(9) 0.004(7) 0.012(11) -0.007(8) C74 0.035(2) 0.0256(15) 0.0277(17) 0.0057(10) 0.0137(17) 0.0018(13) C74A 0.035(11) 0.056(12) 0.024(8) -0.001(8) -0.001(8) 0.029(9) C75 0.0228(10) 0.0245(9) 0.0260(10) 0.0001(7) 0.0125(9) -0.0011(7) C76 0.0273(11) 0.0324(10) 0.0302(11) -0.0036(8) 0.0173(10) -0.0010(8) C77 0.0239(10) 0.0234(9) 0.0242(10) -0.0009(7) 0.0132(9) -0.0018(7) C78 0.0285(12) 0.0308(10) 0.0307(11) -0.0047(8) 0.0148(11) -0.0077(8) C79 0.0251(11) 0.0288(10) 0.0208(10) -0.0019(7) 0.0062(10) 0.0064(8) C80 0.0356(13) 0.0267(10) 0.0283(11) -0.0021(8) 0.0169(11) 0.0041(8) C81 0.0213(10) 0.0265(9) 0.0221(10) -0.0018(7) 0.0093(9) 0.0024(7) C82 0.0211(11) 0.0309(10) 0.0264(10) -0.0005(8) 0.0086(10) 0.0036(8) C83 0.0207(10) 0.0210(9) 0.0213(9) 0.0005(7) 0.0068(9) -0.0001(7) C84 0.0279(11) 0.0213(9) 0.0248(10) -0.0022(7) 0.0099(10) 0.0021(7) C85 0.0247(11) 0.0285(10) 0.0239(10) -0.0007(7) 0.0122(10) 0.0030(7) C86 0.0304(12) 0.0369(11) 0.0236(10) 0.0019(8) 0.0144(10) 0.0016(8) C87 0.080(2) 0.0433(14) 0.0312(13) 0.0028(10) 0.0211(15) -0.0089(14) C88 0.070(2) 0.0411(14) 0.0421(15) 0.0131(11) 0.0171(16) 0.0003(13) C89 0.067(2) 0.064(2) 0.0519(19) 0.0192(15) 0.0104(19) -0.0069(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F71A C71 1.347(2) . ? F71B C71 1.357(3) . ? F72A C72 1.314(3) . ? F72B C72 1.326(3) . ? F72C C72 1.329(3) . ? F73A F73D 0.581(17) . ? F73A C73 1.345(6) . ? F73A C73A 1.51(2) . ? F73B C74A 0.75(3) . ? F73B F74F 0.887(14) . ? F73B C73 1.352(4) . ? F73B F74D 1.399(12) . ? F73B C73A 1.76(3) . ? F73C F74B 0.718(16) . ? F73C C74 0.770(15) . ? F73C C73A 1.35(3) . ? F73C F74A 1.539(16) . ? F73C C73 1.874(16) . ? F73D C73A 1.34(3) . ? F73D C73 1.39(2) . ? F74A C74 1.323(4) . ? F74B C74 1.342(4) . ? F74B C73A 1.83(2) . ? F74C F74E 1.178(12) . ? F74C C74 1.329(4) . ? F74D C74A 1.29(2) . ? F74E C74A 1.37(3) . ? F74E C74 1.857(13) . ? F74F C74A 1.29(3) . ? F74F C73 1.867(15) . ? F75A C75 1.349(2) . ? F75B C75 1.351(2) . ? F76A C76 1.337(2) . ? F76B C76 1.326(3) . ? F76C C76 1.328(3) . ? F77A C77 1.348(2) . ? F77B C77 1.358(2) . ? F78A C78 1.331(3) . ? F78B C78 1.328(2) . ? F78C C78 1.327(2) . ? F79A C79 1.346(3) . ? F79B C79 1.345(3) . ? F80A C80 1.327(2) . ? F80B C80 1.319(3) . ? F80C C80 1.325(3) . ? F81A C81 1.347(2) . ? F81B C81 1.350(2) . ? F82A C82 1.332(2) . ? F82B C82 1.331(2) . ? F82C C82 1.326(3) . ? F83A C83 1.349(2) . ? F83B C83 1.357(2) . ? F84A C84 1.330(2) . ? F84B C84 1.331(2) . ? F84C C84 1.326(2) . ? F85A C85 1.341(2) . ? F85B C85 1.358(2) . ? F86A C86 1.330(3) . ? F86B C86 1.325(3) . ? F86C C86 1.331(2) . ? C1 C2 1.528(3) . ? C1 C9 1.532(3) . ? C1 C6 1.559(3) . ? C1 C71 1.561(3) . ? C2 C3 1.384(3) . ? C2 C12 1.446(3) . ? C3 C15 1.430(3) . ? C3 C4 1.551(3) . ? C4 C17 1.537(3) . ? C4 C5 1.539(3) . ? C4 C73 1.556(5) . ? C4 C73A 1.68(3) . ? C5 C6 1.379(3) . ? C5 C20 1.448(3) . ? C6 C7 1.433(3) . ? C7 C22 1.368(3) . ? C7 C8 1.458(3) . ? C8 C25 1.388(3) . ? C8 C9 1.409(3) . ? C9 C10 1.377(3) . ? C10 C27 1.424(3) . ? C10 C11 1.460(2) . ? C11 C29 1.392(3) . ? C11 C12 1.426(3) . ? C12 C13 1.409(3) . ? C13 C14 1.423(3) . ? C13 C31 1.431(3) . ? C14 C15 1.373(3) . ? C14 C33 1.462(3) . ? C15 C16 1.462(3) . ? C16 C35 1.391(3) . ? C16 C17 1.421(3) . ? C17 C18 1.374(3) . ? C18 C37 1.431(3) . ? C18 C19 1.467(3) . ? C19 C39 1.405(3) . ? C19 C20 1.425(3) . ? C20 C21 1.420(3) . ? C21 C22 1.414(3) . ? C21 C41 1.431(3) . ? C22 C23 1.537(3) . ? C23 C24 1.520(3) . ? C23 C42 1.535(3) . ? C23 C75 1.550(3) . ? C24 C45 1.350(3) . ? C24 C25 1.467(3) . ? C25 C26 1.409(3) . ? C26 C27 1.386(3) . ? C26 C46 1.537(3) . ? C27 C28 1.540(2) . ? C28 C48 1.503(3) . ? C28 C29 1.539(3) . ? C28 C77 1.555(3) . ? C29 C30 1.426(3) . ? C30 C31 1.394(3) . ? C30 C50 1.482(3) . ? C31 C32 1.459(3) . ? C32 C33 1.358(3) . ? C32 C52 1.505(3) . ? C33 C34 1.521(3) . ? C34 C54 1.540(3) . ? C34 C35 1.545(3) . ? C34 C79 1.549(3) . ? C35 C36 1.421(3) . ? C36 C37 1.397(3) . ? C36 C55 1.455(3) . ? C37 C38 1.450(3) . ? C38 C57 1.376(3) . ? C38 C39 1.456(3) . ? C39 C40 1.433(3) . ? C40 C41 1.409(3) . ? C40 C59 1.452(3) . ? C41 C42 1.436(3) . ? C42 C43 1.354(3) . ? C43 C60 1.449(3) . ? C43 C44 1.537(3) . ? C44 C62 1.533(3) . ? C44 C45 1.533(3) . ? C44 C81 1.553(3) . ? C45 C46 1.564(3) . ? C46 C47 1.511(2) . ? C46 C83 1.552(2) . ? C47 C48 1.364(3) . ? C47 C63 1.459(3) . ? C48 C49 1.459(3) . ? C49 C50 1.406(3) . ? C49 C64 1.418(3) . ? C50 C51 1.413(3) . ? C51 C66 1.408(3) . ? C51 C52 1.537(3) . ? C52 C53 1.544(3) . ? C52 C85 1.548(3) . ? C53 C54 1.374(3) . ? C53 C67 1.437(3) . ? C54 C55 1.437(3) . ? C55 C56 1.395(3) . ? C56 C68 1.429(3) . ? C56 C57 1.450(3) . ? C57 C58 1.454(3) . ? C58 C69 1.421(3) . ? C58 C59 1.425(3) . ? C59 C60 1.418(3) . ? C60 C61 1.421(3) . ? C61 C70 1.422(3) . ? C61 C62 1.438(3) . ? C62 C63 1.363(3) . ? C63 C64 1.446(3) . ? C64 C65 1.403(3) . ? C65 C66 1.425(3) . ? C65 C70 1.452(3) . ? C66 C67 1.448(3) . ? C67 C68 1.388(3) . ? C68 C69 1.454(3) . ? C69 C70 1.418(3) . ? C71 C72 1.541(3) . ? C73 C73A 0.54(2) . ? C73 C74A 1.268(16) . ? C73 C74 1.541(5) . ? C73A C74 1.10(2) . ? C73A C74A 1.48(3) . ? C74 C74A 1.70(3) . ? C75 C76 1.537(3) . ? C77 C78 1.533(3) . ? C79 C80 1.534(3) . ? C81 C82 1.540(3) . ? C83 C84 1.539(3) . ? C85 C86 1.536(3) . ? C87 C88 1.501(5) . ? C87 C87 1.534(7) 7_565 ? C88 C89 1.521(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F73D F73A C73 82(2) . . ? F73D F73A C73A 62(2) . . ? C73 F73A C73A 20.5(8) . . ? C74A F73B F74F 103.5(16) . . ? C74A F73B C73 67.3(12) . . ? F74F F73B C73 111.3(8) . . ? C74A F73B F74D 66.0(14) . . ? F74F F73B F74D 136.4(9) . . ? C73 F73B F74D 103.2(6) . . ? C74A F73B C73A 55.9(15) . . ? F74F F73B C73A 117.3(11) . . ? C73 F73B C73A 12.7(9) . . ? F74D F73B C73A 92.4(10) . . ? F74B F73C C74 129(2) . . ? F74B F73C C73A 122(2) . . ? C74 F73C C73A 54.9(15) . . ? F74B F73C F74A 144.2(15) . . ? C74 F73C F74A 59.3(11) . . ? C73A F73C F74A 91.5(15) . . ? F74B F73C C73 125.8(15) . . ? C74 F73C C73 53.2(9) . . ? C73A F73C C73 3.5(13) . . ? F74A F73C C73 88.0(9) . . ? F73A F73D C73A 96(3) . . ? F73A F73D C73 74(2) . . ? C73A F73D C73 22.5(9) . . ? C74 F74A F73C 30.0(6) . . ? F73C F74B C74 26.6(13) . . ? F73C F74B C73A 38.4(14) . . ? C74 F74B C73A 36.6(9) . . ? F74E F74C C74 95.4(6) . . ? C74A F74D F73B 32.2(13) . . ? F74C F74E C74A 104.4(12) . . ? F74C F74E C74 45.4(4) . . ? C74A F74E C74 61.6(10) . . ? F73B F74F C74A 34.5(11) . . ? F73B F74F C73 42.4(6) . . ? C74A F74F C73 42.7(8) . . ? C2 C1 C9 112.68(15) . . ? C2 C1 C6 108.65(16) . . ? C9 C1 C6 100.24(15) . . ? C2 C1 C71 108.88(16) . . ? C9 C1 C71 108.34(16) . . ? C6 C1 C71 117.93(16) . . ? C3 C2 C12 119.12(17) . . ? C3 C2 C1 118.75(17) . . ? C12 C2 C1 119.89(16) . . ? C2 C3 C15 120.68(18) . . ? C2 C3 C4 124.81(17) . . ? C15 C3 C4 108.82(17) . . ? C17 C4 C5 112.22(17) . . ? C17 C4 C3 100.02(15) . . ? C5 C4 C3 108.94(15) . . ? C17 C4 C73 111.4(2) . . ? C5 C4 C73 112.4(2) . . ? C3 C4 C73 111.1(2) . . ? C17 C4 C73A 103.5(9) . . ? C5 C4 C73A 102.3(10) . . ? C3 C4 C73A 129.6(9) . . ? C73 C4 C73A 18.5(8) . . ? C6 C5 C20 118.71(18) . . ? C6 C5 C4 118.42(19) . . ? C20 C5 C4 120.42(17) . . ? C5 C6 C7 120.89(19) . . ? C5 C6 C1 125.00(17) . . ? C7 C6 C1 108.69(16) . . ? C22 C7 C6 121.35(18) . . ? C22 C7 C8 120.31(17) . . ? C6 C7 C8 109.22(17) . . ? C25 C8 C9 119.88(17) . . ? C25 C8 C7 120.39(17) . . ? C9 C8 C7 108.30(16) . . ? C10 C9 C8 118.84(17) . . ? C10 C9 C1 123.27(17) . . ? C8 C9 C1 110.98(16) . . ? C9 C10 C27 121.69(17) . . ? C9 C10 C11 119.34(17) . . ? C27 C10 C11 109.07(16) . . ? C29 C11 C12 122.29(17) . . ? C29 C11 C10 109.00(17) . . ? C12 C11 C10 121.17(17) . . ? C13 C12 C11 114.92(17) . . ? C13 C12 C2 118.77(17) . . ? C11 C12 C2 120.64(16) . . ? C12 C13 C14 121.42(17) . . ? C12 C13 C31 121.58(17) . . ? C14 C13 C31 107.21(16) . . ? C15 C14 C13 118.71(17) . . ? C15 C14 C33 121.54(18) . . ? C13 C14 C33 108.26(17) . . ? C14 C15 C3 121.19(18) . . ? C14 C15 C16 118.89(18) . . ? C3 C15 C16 110.12(17) . . ? C35 C16 C17 121.11(19) . . ? C35 C16 C15 121.41(18) . . ? C17 C16 C15 106.80(17) . . ? C18 C17 C16 120.05(18) . . ? C18 C17 C4 122.45(18) . . ? C16 C17 C4 111.41(18) . . ? C17 C18 C37 119.73(18) . . ? C17 C18 C19 120.84(18) . . ? C37 C18 C19 108.15(18) . . ? C39 C19 C20 121.28(18) . . ? C39 C19 C18 108.27(17) . . ? C20 C19 C18 120.19(19) . . ? C21 C20 C19 115.38(19) . . ? C21 C20 C5 118.71(18) . . ? C19 C20 C5 120.78(18) . . ? C22 C21 C20 121.31(19) . . ? C22 C21 C41 108.93(17) . . ? C20 C21 C41 122.07(18) . . ? C7 C22 C21 118.60(18) . . ? C7 C22 C23 123.49(17) . . ? C21 C22 C23 110.57(17) . . ? C24 C23 C42 108.30(15) . . ? C24 C23 C22 110.50(16) . . ? C42 C23 C22 99.96(15) . . ? C24 C23 C75 114.10(15) . . ? C42 C23 C75 111.33(16) . . ? C22 C23 C75 111.71(15) . . ? C45 C24 C25 110.92(16) . . ? C45 C24 C23 125.56(18) . . ? C25 C24 C23 120.12(17) . . ? C8 C25 C26 120.93(17) . . ? C8 C25 C24 120.94(17) . . ? C26 C25 C24 108.50(16) . . ? C27 C26 C25 119.66(17) . . ? C27 C26 C46 124.18(16) . . ? C25 C26 C46 108.69(16) . . ? C26 C27 C10 118.63(17) . . ? C26 C27 C28 123.15(17) . . ? C10 C27 C28 108.78(15) . . ? C48 C28 C29 108.74(15) . . ? C48 C28 C27 107.44(15) . . ? C29 C28 C27 101.21(15) . . ? C48 C28 C77 110.22(16) . . ? C29 C28 C77 110.30(15) . . ? C27 C28 C77 118.32(15) . . ? C11 C29 C30 121.25(17) . . ? C11 C29 C28 110.26(16) . . ? C30 C29 C28 123.44(18) . . ? C31 C30 C29 115.96(18) . . ? C31 C30 C50 117.64(17) . . ? C29 C30 C50 119.24(17) . . ? C30 C31 C13 121.35(17) . . ? C30 C31 C32 123.23(19) . . ? C13 C31 C32 107.02(16) . . ? C33 C32 C31 109.71(17) . . ? C33 C32 C52 124.96(18) . . ? C31 C32 C52 121.50(17) . . ? C32 C33 C14 107.77(17) . . ? C32 C33 C34 124.62(18) . . ? C14 C33 C34 122.34(17) . . ? C33 C34 C54 107.77(16) . . ? C33 C34 C35 108.50(15) . . ? C54 C34 C35 100.89(16) . . ? C33 C34 C79 110.68(17) . . ? C54 C34 C79 115.52(16) . . ? C35 C34 C79 112.89(16) . . ? C16 C35 C36 118.65(18) . . ? C16 C35 C34 123.35(18) . . ? C36 C35 C34 109.91(17) . . ? C37 C36 C35 120.40(18) . . ? C37 C36 C55 119.90(19) . . ? C35 C36 C55 108.80(17) . . ? C36 C37 C18 119.87(19) . . ? C36 C37 C38 120.33(18) . . ? C18 C37 C38 107.23(17) . . ? C57 C38 C37 119.91(18) . . ? C57 C38 C39 120.36(18) . . ? C37 C38 C39 108.14(18) . . ? C19 C39 C40 122.01(18) . . ? C19 C39 C38 108.21(18) . . ? C40 C39 C38 120.48(19) . . ? C41 C40 C39 115.91(19) . . ? C41 C40 C59 117.94(17) . . ? C39 C40 C59 119.07(18) . . ? C40 C41 C21 120.71(18) . . ? C40 C41 C42 122.29(19) . . ? C21 C41 C42 108.82(17) . . ? C43 C42 C41 120.04(18) . . ? C43 C42 C23 122.81(17) . . ? C41 C42 C23 109.64(17) . . ? C42 C43 C60 118.99(17) . . ? C42 C43 C44 124.64(17) . . ? C60 C43 C44 109.64(16) . . ? C62 C44 C45 109.15(15) . . ? C62 C44 C43 99.28(14) . . ? C45 C44 C43 109.33(16) . . ? C62 C44 C81 111.92(15) . . ? C45 C44 C81 112.87(15) . . ? C43 C44 C81 113.42(15) . . ? C24 C45 C44 122.30(17) . . ? C24 C45 C46 109.10(16) . . ? C44 C45 C46 124.40(16) . . ? C47 C46 C26 106.94(15) . . ? C47 C46 C83 111.77(15) . . ? C26 C46 C83 111.46(15) . . ? C47 C46 C45 108.64(15) . . ? C26 C46 C45 101.24(14) . . ? C83 C46 C45 115.98(15) . . ? C48 C47 C63 107.71(16) . . ? C48 C47 C46 124.72(18) . . ? C63 C47 C46 122.05(16) . . ? C47 C48 C49 109.88(17) . . ? C47 C48 C28 125.24(17) . . ? C49 C48 C28 121.41(17) . . ? C50 C49 C64 121.92(17) . . ? C50 C49 C48 123.31(18) . . ? C64 C49 C48 107.34(16) . . ? C49 C50 C51 115.95(18) . . ? C49 C50 C30 117.34(17) . . ? C51 C50 C30 119.18(17) . . ? C66 C51 C50 121.23(17) . . ? C66 C51 C52 109.66(16) . . ? C50 C51 C52 124.06(18) . . ? C32 C52 C51 108.42(15) . . ? C32 C52 C53 107.64(15) . . ? C51 C52 C53 101.63(15) . . ? C32 C52 C85 109.93(16) . . ? C51 C52 C85 111.20(15) . . ? C53 C52 C85 117.45(15) . . ? C54 C53 C67 119.51(18) . . ? C54 C53 C52 123.92(18) . . ? C67 C53 C52 108.18(16) . . ? C53 C54 C55 119.37(18) . . ? C53 C54 C34 123.48(18) . . ? C55 C54 C34 109.33(17) . . ? C56 C55 C54 121.20(18) . . ? C56 C55 C36 118.97(18) . . ? C54 C55 C36 108.88(18) . . ? C55 C56 C68 119.19(18) . . ? C55 C56 C57 120.75(18) . . ? C68 C56 C57 107.33(17) . . ? C38 C57 C56 120.13(19) . . ? C38 C57 C58 119.70(18) . . ? C56 C57 C58 108.19(17) . . ? C69 C58 C59 121.23(17) . . ? C69 C58 C57 107.74(17) . . ? C59 C58 C57 121.36(18) . . ? C60 C59 C58 116.38(18) . . ? C60 C59 C40 117.89(17) . . ? C58 C59 C40 118.73(18) . . ? C59 C60 C61 121.11(17) . . ? C59 C60 C43 122.03(18) . . ? C61 C60 C43 108.91(16) . . ? C60 C61 C70 121.34(17) . . ? C60 C61 C62 108.19(16) . . ? C70 C61 C62 121.95(17) . . ? C63 C62 C61 119.51(17) . . ? C63 C62 C44 123.48(17) . . ? C61 C62 C44 110.58(16) . . ? C62 C63 C64 119.45(17) . . ? C62 C63 C47 123.23(17) . . ? C64 C63 C47 107.79(16) . . ? C65 C64 C49 121.35(17) . . ? C65 C64 C63 122.38(17) . . ? C49 C64 C63 107.20(16) . . ? C64 C65 C66 115.81(18) . . ? C64 C65 C70 118.23(17) . . ? C66 C65 C70 118.96(17) . . ? C51 C66 C65 121.74(17) . . ? C51 C66 C67 109.26(17) . . ? C65 C66 C67 121.57(18) . . ? C68 C67 C53 121.38(18) . . ? C68 C67 C66 119.16(17) . . ? C53 C67 C66 109.32(17) . . ? C67 C68 C56 119.19(18) . . ? C67 C68 C69 119.98(17) . . ? C56 C68 C69 108.48(17) . . ? C70 C69 C58 121.13(17) . . ? C70 C69 C68 121.38(18) . . ? C58 C69 C68 108.26(17) . . ? C69 C70 C61 116.43(17) . . ? C69 C70 C65 118.58(17) . . ? C61 C70 C65 118.00(17) . . ? F71A C71 F71B 106.21(17) . . ? F71A C71 C72 106.63(16) . . ? F71B C71 C72 106.72(17) . . ? F71A C71 C1 111.65(16) . . ? F71B C71 C1 107.74(16) . . ? C72 C71 C1 117.26(18) . . ? F72A C72 F72B 108.65(19) . . ? F72A C72 F72C 108.59(19) . . ? F72B C72 F72C 107.7(2) . . ? F72A C72 C71 110.4(2) . . ? F72B C72 C71 110.72(17) . . ? F72C C72 C71 110.64(18) . . ? C73A C73 C74A 103(4) . . ? C73A C73 F73A 98(3) . . ? C74A C73 F73A 108.6(9) . . ? C73A C73 F73B 134(4) . . ? C74A C73 F73B 33.2(13) . . ? F73A C73 F73B 108.2(4) . . ? C73A C73 F73D 74(3) . . ? C74A C73 F73D 118.3(13) . . ? F73A C73 F73D 24.5(7) . . ? F73B C73 F73D 129.4(9) . . ? C73A C73 C74 29(3) . . ? C74A C73 C74 73.9(13) . . ? F73A C73 C74 105.2(3) . . ? F73B C73 C74 105.9(4) . . ? F73D C73 C74 86.1(8) . . ? C73A C73 C4 94(4) . . ? C74A C73 C4 133.7(10) . . ? F73A C73 C4 111.2(3) . . ? F73B C73 C4 110.0(3) . . ? F73D C73 C4 107.7(10) . . ? C74 C73 C4 115.9(3) . . ? C73A C73 F74F 142(4) . . ? C74A C73 F74F 43.6(12) . . ? F73A C73 F74F 81.9(5) . . ? F73B C73 F74F 26.3(4) . . ? F73D C73 F74F 103.7(9) . . ? C74 C73 F74F 114.0(5) . . ? C4 C73 F74F 121.8(4) . . ? C73A C73 F73C 9(3) . . ? C74A C73 F73C 96.1(14) . . ? F73A C73 F73C 105.9(6) . . ? F73B C73 F73C 125.9(6) . . ? F73D C73 F73C 82.2(9) . . ? C74 C73 F73C 23.6(4) . . ? C4 C73 F73C 94.8(5) . . ? F74F C73 F73C 137.5(7) . . ? C73 C73A C74 138(5) . . ? C73 C73A F73D 84(3) . . ? C74 C73A F73D 110(2) . . ? C73 C73A F73C 168(4) . . ? C74 C73A F73C 34.9(9) . . ? F73D C73A F73C 108(2) . . ? C73 C73A C74A 57(3) . . ? C74 C73A C74A 81(2) . . ? F73D C73A C74A 108(2) . . ? F73C C73A C74A 114(2) . . ? C73 C73A F73A 62(3) . . ? C74 C73A F73A 122(2) . . ? F73D C73A F73A 22.5(8) . . ? F73C C73A F73A 129(2) . . ? C74A C73A F73A 90.3(16) . . ? C73 C73A C4 67(3) . . ? C74 C73A C4 140(2) . . ? F73D C73A C4 103.1(18) . . ? F73C C73A C4 113.0(19) . . ? C74A C73A C4 110.3(17) . . ? F73A C73A C4 96.9(13) . . ? C73 C73A F73B 34(3) . . ? C74 C73A F73B 105(2) . . ? F73D C73A F73B 104.9(17) . . ? F73C C73A F73B 135(2) . . ? C74A C73A F73B 24.9(11) . . ? F73A C73A F73B 83.1(11) . . ? C4 C73A F73B 87.5(11) . . ? C73 C73A F74B 173(4) . . ? C74 C73A F74B 46.6(9) . . ? F73D C73A F74B 89.7(15) . . ? F73C C73A F74B 19.3(8) . . ? C74A C73A F74B 127.5(19) . . ? F73A C73A F74B 111.8(15) . . ? C4 C73A F74B 113.2(16) . . ? F73B C73A F74B 151.7(16) . . ? F73C C74 C73A 90.2(18) . . ? F73C C74 F74A 90.7(12) . . ? C73A C74 F74A 117.0(14) . . ? F73C C74 F74C 131.4(13) . . ? C73A C74 F74C 117.5(14) . . ? F74A C74 F74C 107.7(2) . . ? F73C C74 F74B 24.7(13) . . ? C73A C74 F74B 96.8(15) . . ? F74A C74 F74B 108.5(3) . . ? F74C C74 F74B 108.2(2) . . ? F73C C74 C73 103.2(10) . . ? C73A C74 C73 13.5(15) . . ? F74A C74 C73 112.4(3) . . ? F74C C74 C73 109.8(3) . . ? F74B C74 C73 110.2(3) . . ? F73C C74 C74A 144.3(13) . . ? C73A C74 C74A 59.2(16) . . ? F74A C74 C74A 88.2(6) . . ? F74C C74 C74A 82.3(7) . . ? F74B C74 C74A 155.6(7) . . ? C73 C74 C74A 45.7(7) . . ? F73C C74 F74E 170.5(13) . . ? C73A C74 F74E 96.7(15) . . ? F74A C74 F74E 91.9(5) . . ? F74C C74 F74E 39.2(4) . . ? F74B C74 F74E 146.8(4) . . ? C73 C74 F74E 84.2(5) . . ? C74A C74 F74E 45.0(8) . . ? F73B C74A C73 79.5(16) . . ? F73B C74A F74F 41.9(15) . . ? C73 C74A F74F 93.7(17) . . ? F73B C74A F74D 81.9(19) . . ? C73 C74A F74D 114.8(14) . . ? F74F C74A F74D 111(2) . . ? F73B C74A F74E 147(2) . . ? C73 C74A F74E 120.5(18) . . ? F74F C74A F74E 106.7(14) . . ? F74D C74A F74E 108.5(17) . . ? F73B C74A C73A 99.2(19) . . ? C73 C74A C73A 20.7(8) . . ? F74F C74A C73A 112.8(17) . . ? F74D C74A C73A 111.8(17) . . ? F74E C74A C73A 105(2) . . ? F73B C74A C74 137.1(17) . . ? C73 C74A C74 60.4(9) . . ? F74F C74A C74 145.7(13) . . ? F74D C74A C74 100.5(15) . . ? F74E C74A C74 73.5(15) . . ? C73A C74A C74 39.7(10) . . ? F75A C75 F75B 107.31(16) . . ? F75A C75 C76 107.22(16) . . ? F75B C75 C76 105.80(16) . . ? F75A C75 C23 108.81(15) . . ? F75B C75 C23 109.71(16) . . ? C76 C75 C23 117.53(16) . . ? F76B C76 F76C 108.57(18) . . ? F76B C76 F76A 107.99(17) . . ? F76C C76 F76A 108.22(17) . . ? F76B C76 C75 110.93(17) . . ? F76C C76 C75 111.18(17) . . ? F76A C76 C75 109.86(17) . . ? F77A C77 F77B 106.81(15) . . ? F77A C77 C78 106.19(16) . . ? F77B C77 C78 107.46(16) . . ? F77A C77 C28 110.87(16) . . ? F77B C77 C28 107.72(15) . . ? C78 C77 C28 117.30(17) . . ? F78C C78 F78B 108.49(17) . . ? F78C C78 F78A 108.46(19) . . ? F78B C78 F78A 108.38(18) . . ? F78C C78 C77 110.67(17) . . ? F78B C78 C77 110.06(18) . . ? F78A C78 C77 110.71(17) . . ? F79A C79 F79B 107.16(18) . . ? F79A C79 C80 105.74(16) . . ? F79B C79 C80 107.03(17) . . ? F79A C79 C34 110.07(16) . . ? F79B C79 C34 108.80(16) . . ? C80 C79 C34 117.54(18) . . ? F80B C80 F80C 108.3(2) . . ? F80B C80 F80A 108.55(18) . . ? F80C C80 F80A 108.06(17) . . ? F80B C80 C79 111.02(17) . . ? F80C C80 C79 111.00(17) . . ? F80A C80 C79 109.83(19) . . ? F81A C81 F81B 107.89(16) . . ? F81A C81 C82 106.06(16) . . ? F81B C81 C82 105.54(16) . . ? F81A C81 C44 108.67(15) . . ? F81B C81 C44 109.81(16) . . ? C82 C81 C44 118.39(16) . . ? F82C C82 F82B 108.26(17) . . ? F82C C82 F82A 108.50(18) . . ? F82B C82 F82A 107.71(17) . . ? F82C C82 C81 111.93(18) . . ? F82B C82 C81 109.59(17) . . ? F82A C82 C81 110.73(17) . . ? F83A C83 F83B 107.05(15) . . ? F83A C83 C84 107.02(16) . . ? F83B C83 C84 105.04(15) . . ? F83A C83 C46 110.89(15) . . ? F83B C83 C46 108.35(15) . . ? C84 C83 C46 117.88(15) . . ? F84C C84 F84A 108.37(16) . . ? F84C C84 F84B 108.30(17) . . ? F84A C84 F84B 108.10(17) . . ? F84C C84 C83 110.91(16) . . ? F84A C84 C83 109.74(16) . . ? F84B C84 C83 111.33(16) . . ? F85A C85 F85B 107.24(17) . . ? F85A C85 C86 106.59(16) . . ? F85B C85 C86 107.21(17) . . ? F85A C85 C52 110.39(16) . . ? F85B C85 C52 108.07(15) . . ? C86 C85 C52 116.91(17) . . ? F86B C86 F86A 108.39(19) . . ? F86B C86 F86C 108.41(17) . . ? F86A C86 F86C 107.82(17) . . ? F86B C86 C85 110.26(17) . . ? F86A C86 C85 111.23(17) . . ? F86C C86 C85 110.64(18) . . ? C88 C87 C87 114.3(3) . 7_565 ? C87 C88 C89 113.3(3) . . ? _diffrn_measured_fraction_theta_max 0.791 _diffrn_reflns_theta_full 32.60 _diffrn_measured_fraction_theta_full 0.897 _refine_diff_density_max 0.408 _refine_diff_density_min -0.293 _refine_diff_density_rms 0.054 # Attachment '705095.cif' data_inte3 _database_code_depnum_ccdc_archive 'CCDC 705095' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C91.50 H3.50 F50' _chemical_formula_weight 2052.44 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 27.477(4) _cell_length_b 18.539(2) _cell_length_c 28.794(4) _cell_angle_alpha 90.00 _cell_angle_beta 108.55(2) _cell_angle_gamma 90.00 _cell_volume 13906(3) _cell_formula_units_Z 8 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used 12000 _cell_measurement_theta_min 4 _cell_measurement_theta_max 25 _exptl_crystal_description plate _exptl_crystal_colour 'dark brown' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.961 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8020 _exptl_absorpt_coefficient_mu 0.209 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 160(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type IPDS-II(Stoe) _diffrn_measurement_method Imaging_Plate_Scanning _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 42221 _diffrn_reflns_av_R_equivalents 0.0658 _diffrn_reflns_av_sigmaI/netI 0.1124 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 2.66 _diffrn_reflns_theta_max 28.05 _reflns_number_total 16218 _reflns_number_gt 7979 _reflns_threshold_expression >2sigma(I) _computing_data_collection Stoe-X-Area _computing_cell_refinement Stoe-X-Area _computing_data_reduction Stoe-X-Area _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Six C atoms of hexane molecule are disordered between seven positions. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16218 _refine_ls_number_parameters 1275 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1261 _refine_ls_R_factor_gt 0.0580 _refine_ls_wR_factor_ref 0.1262 _refine_ls_wR_factor_gt 0.1142 _refine_ls_goodness_of_fit_ref 0.958 _refine_ls_restrained_S_all 0.958 _refine_ls_shift/su_max 0.011 _refine_ls_shift/su_mean 0.001 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 F71A F 0.70692(7) 0.50958(11) 0.69425(7) 0.0304(5) Uani 1 1 d . . . F71B F 0.73863(6) 0.42501(11) 0.74740(7) 0.0316(5) Uani 1 1 d . . . F72A F 0.66332(7) 0.45178(12) 0.78926(7) 0.0342(5) Uani 1 1 d . . . F72B F 0.63029(7) 0.53283(12) 0.73440(7) 0.0354(5) Uani 1 1 d . . . F72C F 0.70806(7) 0.54458(12) 0.78304(7) 0.0349(5) Uani 1 1 d . . . F73A F 0.71843(7) 0.32113(12) 0.79996(7) 0.0354(5) Uani 1 1 d . . . F73B F 0.70624(9) 0.20624(14) 0.80658(8) 0.0446(6) Uani 1 1 d . . . F74A F 0.78907(9) 0.18089(15) 0.77218(10) 0.0621(9) Uani 1 1 d . . . F74B F 0.80094(8) 0.29491(17) 0.77162(11) 0.0628(8) Uani 1 1 d . . . F74C F 0.80465(9) 0.24188(16) 0.83847(8) 0.0600(8) Uani 1 1 d . . . F75A F 0.72665(8) 0.44248(12) 0.54997(9) 0.0408(6) Uani 1 1 d . . . F75B F 0.72859(8) 0.50013(14) 0.61541(8) 0.0451(6) Uani 1 1 d . . . F76A F 0.71724(8) 0.58595(13) 0.53979(10) 0.0499(7) Uani 1 1 d . . . F76B F 0.65239(12) 0.5259(2) 0.49432(12) 0.0999(16) Uani 1 1 d . . . F76C F 0.64749(13) 0.58217(18) 0.5559(2) 0.126(2) Uani 1 1 d . . . F77A F 0.43036(7) 0.52460(11) 0.59950(7) 0.0303(5) Uani 1 1 d . . . F77B F 0.38523(6) 0.43996(12) 0.61914(8) 0.0357(5) Uani 1 1 d . . . F78A F 0.49502(7) 0.52416(13) 0.69640(8) 0.0385(6) Uani 1 1 d . . . F78B F 0.44595(8) 0.44512(13) 0.71324(8) 0.0385(5) Uani 1 1 d . . . F78C F 0.41525(8) 0.54873(13) 0.68516(8) 0.0385(5) Uani 1 1 d . . . F79A F 0.79083(6) 0.23072(11) 0.56094(8) 0.0305(5) Uani 1 1 d . . . F79B F 0.76232(7) 0.12805(12) 0.52588(8) 0.0354(5) Uani 1 1 d . . . F80A F 0.85558(7) 0.12653(14) 0.59753(9) 0.0450(6) Uani 1 1 d . . . F80B F 0.79802(9) 0.05838(15) 0.61116(12) 0.0622(8) Uani 1 1 d . . . F80C F 0.81940(8) 0.15698(16) 0.65094(8) 0.0562(8) Uani 1 1 d . . . F81A F 0.56076(11) -0.07619(14) 0.66554(11) 0.0603(7) Uani 1 1 d . . . F81B F 0.50641(9) -0.00890(15) 0.68604(11) 0.0583(8) Uani 1 1 d . . . F82A F 0.56706(12) -0.08425(18) 0.76081(12) 0.0806(11) Uani 1 1 d . . . F82B F 0.63551(12) -0.0439(2) 0.74818(14) 0.1020(15) Uani 1 1 d . . . F82C F 0.58594(18) 0.0275(2) 0.77074(11) 0.1040(15) Uani 1 1 d . . . F83A F 0.37541(8) 0.18766(16) 0.63079(10) 0.0590(8) Uani 1 1 d . . . F83B F 0.35901(8) 0.30232(15) 0.62261(11) 0.0583(8) Uani 1 1 d . . . F84A F 0.28339(8) 0.22225(16) 0.56584(11) 0.0614(8) Uani 1 1 d . . . F84B F 0.33346(9) 0.1727(2) 0.53163(14) 0.0972(14) Uani 1 1 d . . . F84C F 0.31971(10) 0.2851(2) 0.52397(13) 0.0983(14) Uani 1 1 d . . . F85A F 0.69058(7) 0.02866(13) 0.48270(8) 0.0373(5) Uani 1 1 d . . . F85B F 0.61702(9) -0.02281(14) 0.47208(11) 0.0563(7) Uani 1 1 d . . . F86A F 0.63323(13) 0.01072(17) 0.38920(9) 0.0775(11) Uani 1 1 d . . . F86B F 0.64939(18) 0.1202(2) 0.40978(11) 0.0945(13) Uani 1 1 d . . . F86C F 0.57304(13) 0.0778(2) 0.39958(10) 0.1004(15) Uani 1 1 d . . . F87A F 0.61637(8) -0.08997(13) 0.55112(10) 0.0609(9) Uani 1 1 d . . . F87B F 0.63625(9) -0.09039(13) 0.63125(11) 0.0557(7) Uani 1 1 d . . . F88A F 0.70632(8) -0.15107(12) 0.59774(9) 0.0470(6) Uani 1 1 d . . . F88B F 0.73356(8) -0.05341(14) 0.63839(9) 0.0523(7) Uani 1 1 d . . . F88C F 0.71626(9) -0.05554(14) 0.56032(10) 0.0515(7) Uani 1 1 d . . . F89A F 0.41538(8) 0.22308(13) 0.39447(8) 0.0488(7) Uani 1 1 d . . . F89B F 0.48715(9) 0.22446(14) 0.37733(8) 0.0500(7) Uani 1 1 d . . . F90A F 0.41502(9) 0.31495(14) 0.32349(8) 0.0499(7) Uani 1 1 d . . . F90B F 0.48154(11) 0.36984(17) 0.36956(10) 0.0733(10) Uani 1 1 d . . . F90C F 0.41173(12) 0.37037(17) 0.38752(9) 0.0735(10) Uani 1 1 d . . . C1 C 0.65756(10) 0.40255(17) 0.68582(12) 0.0203(7) Uani 1 1 d . . . C2 C 0.68738(10) 0.35295(17) 0.66168(11) 0.0186(7) Uani 1 1 d . . . C3 C 0.70532(10) 0.28656(18) 0.68542(11) 0.0193(7) Uani 1 1 d . . . C4 C 0.68732(10) 0.25141(18) 0.72578(11) 0.0207(7) Uani 1 1 d . . . C5 C 0.63429(11) 0.28363(19) 0.72248(11) 0.0215(7) Uani 1 1 d . . . C6 C 0.62466(10) 0.35509(18) 0.70864(11) 0.0198(7) Uani 1 1 d . . . C7 C 0.57338(11) 0.38254(18) 0.69386(11) 0.0209(7) Uani 1 1 d . . . C8 C 0.56754(10) 0.43651(18) 0.65596(11) 0.0199(7) Uani 1 1 d . . . C9 C 0.61511(10) 0.44292(17) 0.64606(11) 0.0186(7) Uani 1 1 d . . . C10 C 0.61551(10) 0.45451(17) 0.59935(11) 0.0186(7) Uani 1 1 d . . . C11 C 0.65658(11) 0.42393(18) 0.57936(11) 0.0199(7) Uani 1 1 d . . . C12 C 0.68567(10) 0.36216(17) 0.61252(11) 0.0183(7) Uani 1 1 d . . . C13 C 0.70137(10) 0.30563(18) 0.58845(11) 0.0188(7) Uani 1 1 d . . . C14 C 0.72223(10) 0.24197(17) 0.61272(11) 0.0191(7) Uani 1 1 d . . . C15 C 0.72229(10) 0.23227(17) 0.65993(11) 0.0197(7) Uani 1 1 d . . . C16 C 0.70971(10) 0.16098(18) 0.67583(12) 0.0205(7) Uani 1 1 d . . . C17 C 0.68355(11) 0.17262(18) 0.70961(11) 0.0212(7) Uani 1 1 d . . . C18 C 0.64223(11) 0.12825(19) 0.70766(12) 0.0244(8) Uani 1 1 d . . . C19 C 0.59500(11) 0.16065(19) 0.71176(12) 0.0255(8) Uani 1 1 d . . . C20 C 0.59183(12) 0.2362(2) 0.72005(12) 0.0242(7) Uani 1 1 d . . . C21 C 0.54156(11) 0.26514(19) 0.70527(12) 0.0243(7) Uani 1 1 d . . . C22 C 0.53264(11) 0.33927(19) 0.69325(12) 0.0226(7) Uani 1 1 d . . . C23 C 0.48247(11) 0.3459(2) 0.65426(12) 0.0239(7) Uani 1 1 d . . . C24 C 0.47002(10) 0.41057(19) 0.62035(12) 0.0219(7) Uani 1 1 d . . . C25 C 0.52065(11) 0.44628(18) 0.61923(12) 0.0209(7) Uani 1 1 d . . . C26 C 0.52080(11) 0.45410(17) 0.57086(12) 0.0208(7) Uani 1 1 d . . . C27 C 0.56696(11) 0.45761(17) 0.56064(11) 0.0191(7) Uani 1 1 d . . . C28 C 0.57254(11) 0.41968(17) 0.51879(12) 0.0202(7) Uani 1 1 d . . . C29 C 0.62244(10) 0.39284(18) 0.52930(11) 0.0193(7) Uani 1 1 d . . . C30 C 0.63129(11) 0.32749(18) 0.50934(11) 0.0208(7) Uani 1 1 d . . . C31 C 0.67572(11) 0.28738(18) 0.53633(11) 0.0197(7) Uani 1 1 d . . . C32 C 0.68017(11) 0.21387(18) 0.52983(11) 0.0207(7) Uani 1 1 d . . . C33 C 0.71808(11) 0.18044(18) 0.57601(11) 0.0207(7) Uani 1 1 d . . . C34 C 0.69344(10) 0.11469(18) 0.59082(12) 0.0217(7) Uani 1 1 d . . . C35 C 0.69572(11) 0.10509(18) 0.64190(12) 0.0216(7) Uani 1 1 d . . . C36 C 0.65617(11) 0.05615(18) 0.64348(13) 0.0238(7) Uani 1 1 d . . . C37 C 0.62966(11) 0.06760(19) 0.67605(13) 0.0263(8) Uani 1 1 d . . . C38 C 0.57171(12) 0.0516(2) 0.66415(14) 0.0296(8) Uani 1 1 d . . . C39 C 0.55313(11) 0.12105(19) 0.68253(13) 0.0256(8) Uani 1 1 d . . . C40 C 0.50520(11) 0.1557(2) 0.65797(13) 0.0274(8) Uani 1 1 d . . . C41 C 0.49884(11) 0.2248(2) 0.67311(13) 0.0261(8) Uani 1 1 d . . . C42 C 0.46377(11) 0.27829(19) 0.64235(13) 0.0256(8) Uani 1 1 d . . . C43 C 0.42511(11) 0.2576(2) 0.59340(13) 0.0279(8) Uani 1 1 d . . . C44 C 0.42843(10) 0.31369(19) 0.55531(13) 0.0252(8) Uani 1 1 d . . . C45 C 0.44913(10) 0.38213(19) 0.56693(12) 0.0234(7) Uani 1 1 d . . . C46 C 0.47694(11) 0.41449(18) 0.53870(12) 0.0225(7) Uani 1 1 d . . . C47 C 0.48158(11) 0.37943(18) 0.49769(11) 0.0228(7) Uani 1 1 d . . . C48 C 0.53042(11) 0.38067(18) 0.48716(11) 0.0218(7) Uani 1 1 d . . . C49 C 0.53814(11) 0.31590(19) 0.46630(11) 0.0222(7) Uani 1 1 d . . . C50 C 0.58793(11) 0.28691(18) 0.47669(11) 0.0223(7) Uani 1 1 d . . . C51 C 0.59307(11) 0.21065(19) 0.47420(11) 0.0236(7) Uani 1 1 d . . . C52 C 0.63890(11) 0.17446(18) 0.49855(12) 0.0224(7) Uani 1 1 d . . . C53 C 0.62833(11) 0.09434(18) 0.50709(12) 0.0250(8) Uani 1 1 d . . . C54 C 0.65590(11) 0.07388(18) 0.56050(13) 0.0248(8) Uani 1 1 d . . . C55 C 0.63316(11) 0.02336(18) 0.59173(13) 0.0265(8) Uani 1 1 d . . . C56 C 0.57541(12) 0.03512(18) 0.57743(13) 0.0271(8) Uani 1 1 d . . . C57 C 0.54898(12) 0.04885(19) 0.60915(14) 0.0286(8) Uani 1 1 d . . . C58 C 0.50146(11) 0.08787(19) 0.58310(14) 0.0279(8) Uani 1 1 d . . . C59 C 0.47754(11) 0.13666(19) 0.60592(14) 0.0296(8) Uani 1 1 d . . . C60 C 0.44512(11) 0.18986(19) 0.57447(13) 0.0267(8) Uani 1 1 d . . . C61 C 0.44561(11) 0.20069(19) 0.52726(13) 0.0268(8) Uani 1 1 d . . . C62 C 0.43582(11) 0.27705(19) 0.51403(13) 0.0260(8) Uani 1 1 d . . . C63 C 0.45892(11) 0.31035(19) 0.48365(12) 0.0249(8) Uani 1 1 d . . . C64 C 0.48864(11) 0.26876(19) 0.45522(12) 0.0248(8) Uani 1 1 d . . . C65 C 0.50249(11) 0.19188(19) 0.47538(12) 0.0255(8) Uani 1 1 d . . . C66 C 0.54935(11) 0.16465(19) 0.47448(12) 0.0248(8) Uani 1 1 d . . . C67 C 0.57007(11) 0.09927(18) 0.49956(12) 0.0252(8) Uani 1 1 d . . . C68 C 0.54711(12) 0.06735(19) 0.52945(13) 0.0277(8) Uani 1 1 d . . . C69 C 0.50060(11) 0.09762(19) 0.53419(14) 0.0274(8) Uani 1 1 d . . . C70 C 0.47782(11) 0.15915(19) 0.50642(13) 0.0263(8) Uani 1 1 d . . . C71 C 0.69436(11) 0.45743(18) 0.72117(12) 0.0232(7) Uani 1 1 d . . . C72 C 0.67343(12) 0.49674(19) 0.75778(12) 0.0262(8) Uani 1 1 d . . . C73 C 0.72303(12) 0.2567(2) 0.78038(12) 0.0258(8) Uani 1 1 d . . . C74 C 0.78044(13) 0.2437(2) 0.79030(15) 0.0390(10) Uani 1 1 d . . . C75 C 0.69736(11) 0.47762(19) 0.57205(12) 0.0226(7) Uani 1 1 d . . . C76 C 0.67849(14) 0.5446(2) 0.5408(2) 0.0502(13) Uani 1 1 d . . . C77 C 0.43315(11) 0.4673(2) 0.62975(13) 0.0261(8) Uani 1 1 d . . . C78 C 0.44767(12) 0.4974(2) 0.68234(13) 0.0295(8) Uani 1 1 d . . . C79 C 0.77007(11) 0.16592(19) 0.56736(12) 0.0244(7) Uani 1 1 d . . . C80 C 0.81142(12) 0.1265(2) 0.60784(14) 0.0333(9) Uani 1 1 d . . . C81 C 0.55679(14) -0.0154(2) 0.68923(16) 0.0385(10) Uani 1 1 d . . . C82 C 0.5859(2) -0.0269(3) 0.7421(2) 0.0632(16) Uani 1 1 d . . . C83 C 0.37174(13) 0.2449(2) 0.59991(16) 0.0362(9) Uani 1 1 d . . . C84 C 0.32658(14) 0.2305(3) 0.5537(2) 0.0516(13) Uani 1 1 d . . . C85 C 0.64002(12) 0.0426(2) 0.46926(14) 0.0318(9) Uani 1 1 d . . . C86 C 0.6233(2) 0.0630(3) 0.41681(16) 0.0596(16) Uani 1 1 d . . . C87 C 0.64649(13) -0.0584(2) 0.59144(15) 0.0340(9) Uani 1 1 d . . . C88 C 0.70177(14) -0.0796(2) 0.59688(14) 0.0321(9) Uani 1 1 d . . . C89 C 0.45822(12) 0.2623(2) 0.39961(13) 0.0319(9) Uani 1 1 d . . . C90 C 0.44124(15) 0.3302(2) 0.37001(14) 0.0391(10) Uani 1 1 d . . . C91 C 0.5000 0.749(2) 0.7500 0.164(12) Uiso 0.50 2 d SP . . C92 C 0.4564(13) 0.7195(19) 0.7231(12) 0.227(14) Uiso 0.50 1 d P . . C93 C 0.4222(9) 0.7571(13) 0.6846(9) 0.153(8) Uiso 0.50 1 d P . . C94 C 0.3750(12) 0.7797(19) 0.7082(12) 0.109(10) Uiso 0.25 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F71A 0.0317(10) 0.0290(13) 0.0313(10) -0.0060(9) 0.0111(8) -0.0111(8) F71B 0.0184(8) 0.0324(13) 0.0359(11) -0.0112(9) -0.0026(8) 0.0038(8) F72A 0.0362(10) 0.0376(14) 0.0299(10) -0.0062(10) 0.0119(9) -0.0037(9) F72B 0.0314(10) 0.0338(14) 0.0359(11) -0.0092(9) 0.0033(9) 0.0129(9) F72C 0.0345(10) 0.0304(13) 0.0357(11) -0.0163(9) 0.0053(9) -0.0088(9) F73A 0.0358(10) 0.0355(14) 0.0276(10) -0.0090(9) -0.0004(8) 0.0106(9) F73B 0.0523(13) 0.0479(16) 0.0278(11) 0.0066(10) 0.0045(10) 0.0001(11) F74A 0.0404(12) 0.063(2) 0.0664(17) -0.0278(14) -0.0070(12) 0.0215(12) F74B 0.0290(11) 0.079(2) 0.0733(18) 0.0083(16) 0.0056(12) -0.0033(12) F74C 0.0432(12) 0.081(2) 0.0369(13) -0.0120(13) -0.0138(11) 0.0227(13) F75A 0.0413(11) 0.0301(14) 0.0659(15) -0.0113(11) 0.0382(11) -0.0072(9) F75B 0.0411(11) 0.0602(18) 0.0303(11) -0.0094(11) 0.0061(9) -0.0322(11) F76A 0.0384(11) 0.0342(15) 0.0776(17) 0.0193(13) 0.0194(11) -0.0088(10) F76B 0.0720(19) 0.105(3) 0.082(2) 0.060(2) -0.0328(18) -0.0421(19) F76C 0.094(2) 0.041(2) 0.292(6) 0.073(3) 0.132(3) 0.0361(17) F77A 0.0323(10) 0.0293(13) 0.0302(10) 0.0050(9) 0.0112(8) 0.0126(8) F77B 0.0164(8) 0.0406(14) 0.0485(13) -0.0049(10) 0.0081(8) 0.0010(8) F78A 0.0293(10) 0.0493(15) 0.0352(11) -0.0094(10) 0.0079(9) -0.0050(9) F78B 0.0422(11) 0.0436(15) 0.0349(11) 0.0090(10) 0.0197(9) 0.0096(10) F78C 0.0383(11) 0.0394(15) 0.0412(12) -0.0024(10) 0.0175(10) 0.0155(9) F79A 0.0231(9) 0.0258(12) 0.0455(12) 0.0009(9) 0.0151(8) -0.0004(8) F79B 0.0315(10) 0.0389(14) 0.0380(11) -0.0158(10) 0.0144(9) 0.0000(9) F80A 0.0234(9) 0.0590(17) 0.0557(14) 0.0100(12) 0.0171(9) 0.0165(10) F80B 0.0441(13) 0.0441(18) 0.102(2) 0.0314(15) 0.0284(14) 0.0201(11) F80C 0.0356(11) 0.095(2) 0.0335(12) 0.0036(13) 0.0049(10) 0.0270(13) F81A 0.0863(18) 0.0228(15) 0.0801(19) 0.0073(13) 0.0382(16) -0.0058(12) F81B 0.0426(13) 0.0478(17) 0.090(2) 0.0233(15) 0.0297(13) -0.0072(11) F82A 0.095(2) 0.065(2) 0.083(2) 0.0370(17) 0.0297(18) -0.0212(17) F82B 0.0573(18) 0.119(3) 0.113(3) 0.074(3) 0.0036(19) -0.0040(18) F82C 0.179(4) 0.077(3) 0.0462(17) 0.0103(18) 0.021(2) -0.039(3) F83A 0.0307(11) 0.071(2) 0.0788(18) 0.0327(16) 0.0230(12) -0.0017(11) F83B 0.0309(11) 0.0594(19) 0.095(2) -0.0301(15) 0.0341(12) -0.0100(11) F84A 0.0225(10) 0.072(2) 0.091(2) -0.0052(16) 0.0187(12) -0.0135(11) F84B 0.0310(13) 0.132(3) 0.120(3) -0.079(3) 0.0117(15) -0.0139(16) F84C 0.0373(13) 0.138(3) 0.094(2) 0.064(2) -0.0149(15) -0.0224(17) F85A 0.0254(9) 0.0439(15) 0.0415(12) -0.0097(10) 0.0094(9) 0.0091(9) F85B 0.0533(14) 0.0318(15) 0.093(2) -0.0328(14) 0.0368(14) -0.0163(11) F86A 0.108(2) 0.072(2) 0.0382(14) -0.0286(14) 0.0031(15) 0.0405(18) F86B 0.200(4) 0.053(2) 0.0527(18) 0.0095(16) 0.072(2) 0.032(2) F86C 0.096(2) 0.131(3) 0.0422(16) -0.0319(18) -0.0240(17) 0.071(2) F87A 0.0424(12) 0.0265(14) 0.0847(19) -0.0244(13) -0.0209(13) 0.0069(10) F87B 0.0637(15) 0.0239(15) 0.088(2) 0.0116(13) 0.0362(14) 0.0014(11) F88A 0.0501(12) 0.0188(13) 0.0666(16) -0.0011(11) 0.0109(12) 0.0112(9) F88B 0.0444(12) 0.0435(16) 0.0502(14) -0.0144(11) -0.0116(11) 0.0155(11) F88C 0.0592(14) 0.0382(16) 0.0662(16) 0.0107(13) 0.0328(13) 0.0191(11) F89A 0.0381(11) 0.0450(16) 0.0451(13) 0.0017(11) -0.0127(10) -0.0169(10) F89B 0.0541(13) 0.0557(18) 0.0310(12) -0.0133(11) 0.0004(10) 0.0211(12) F90A 0.0559(13) 0.0497(17) 0.0284(11) -0.0022(11) -0.0086(11) 0.0046(11) F90B 0.0782(18) 0.069(2) 0.0491(16) 0.0207(14) -0.0131(14) -0.0349(16) F90C 0.101(2) 0.068(2) 0.0430(15) 0.0018(14) 0.0104(15) 0.0533(18) C1 0.0173(13) 0.0157(18) 0.0244(16) -0.0040(13) 0.0017(12) 0.0002(11) C2 0.0116(12) 0.0177(18) 0.0242(16) -0.0033(13) 0.0021(11) -0.0027(11) C3 0.0140(12) 0.0210(18) 0.0216(15) -0.0022(13) 0.0038(11) 0.0003(11) C4 0.0138(13) 0.0234(19) 0.0223(15) 0.0006(13) 0.0020(11) 0.0009(11) C5 0.0192(13) 0.025(2) 0.0191(15) -0.0018(13) 0.0040(11) 0.0005(12) C6 0.0168(13) 0.0208(19) 0.0199(15) -0.0029(13) 0.0031(11) 0.0012(11) C7 0.0195(13) 0.0208(19) 0.0214(15) -0.0039(13) 0.0054(12) 0.0015(12) C8 0.0162(13) 0.0165(18) 0.0250(16) -0.0041(13) 0.0037(12) 0.0020(11) C9 0.0154(12) 0.0114(17) 0.0265(16) -0.0044(13) 0.0032(12) 0.0011(11) C10 0.0160(12) 0.0130(17) 0.0243(16) -0.0015(13) 0.0026(11) -0.0011(11) C11 0.0183(13) 0.0165(18) 0.0229(15) -0.0011(13) 0.0038(12) 0.0010(11) C12 0.0113(12) 0.0183(18) 0.0238(15) -0.0023(13) 0.0032(11) -0.0013(11) C13 0.0114(12) 0.0186(18) 0.0250(16) -0.0031(13) 0.0038(11) -0.0013(11) C14 0.0117(12) 0.0176(18) 0.0260(16) -0.0040(13) 0.0030(11) 0.0005(11) C15 0.0121(12) 0.0173(18) 0.0252(16) 0.0003(13) -0.0001(11) -0.0007(11) C16 0.0157(13) 0.0177(18) 0.0249(16) 0.0021(13) 0.0018(11) 0.0024(11) C17 0.0191(14) 0.0182(19) 0.0238(16) 0.0047(13) 0.0033(12) 0.0046(11) C18 0.0222(14) 0.0201(19) 0.0285(17) 0.0059(14) 0.0048(13) 0.0029(12) C19 0.0226(14) 0.024(2) 0.0282(17) 0.0064(14) 0.0058(13) 0.0020(13) C20 0.0239(14) 0.026(2) 0.0227(16) 0.0054(14) 0.0076(12) 0.0031(13) C21 0.0192(14) 0.026(2) 0.0285(17) 0.0026(14) 0.0093(12) 0.0005(12) C22 0.0214(14) 0.023(2) 0.0244(16) -0.0009(14) 0.0083(12) 0.0018(12) C23 0.0149(13) 0.029(2) 0.0279(17) -0.0007(14) 0.0071(12) 0.0037(12) C24 0.0146(13) 0.0222(19) 0.0274(16) -0.0024(13) 0.0048(12) 0.0041(12) C25 0.0167(13) 0.0154(18) 0.0283(17) -0.0011(13) 0.0041(12) 0.0016(11) C26 0.0184(13) 0.0134(17) 0.0266(16) -0.0011(13) 0.0018(12) 0.0017(11) C27 0.0188(13) 0.0150(18) 0.0222(15) -0.0002(13) 0.0045(12) 0.0010(11) C28 0.0210(13) 0.0119(17) 0.0253(16) -0.0017(13) 0.0040(12) 0.0013(11) C29 0.0183(13) 0.0180(18) 0.0204(15) -0.0003(13) 0.0045(11) -0.0017(11) C30 0.0203(14) 0.0202(19) 0.0209(15) 0.0007(13) 0.0048(12) 0.0023(12) C31 0.0187(13) 0.0181(18) 0.0220(15) -0.0031(13) 0.0060(12) -0.0004(12) C32 0.0203(14) 0.0192(19) 0.0215(15) -0.0018(13) 0.0052(12) 0.0021(12) C33 0.0181(13) 0.0195(19) 0.0226(16) -0.0011(13) 0.0038(12) 0.0016(12) C34 0.0164(13) 0.0140(18) 0.0341(18) -0.0035(14) 0.0072(12) 0.0039(11) C35 0.0179(13) 0.0144(18) 0.0300(17) 0.0014(13) 0.0044(12) 0.0043(11) C36 0.0212(14) 0.0124(18) 0.0343(18) 0.0015(14) 0.0039(13) 0.0002(12) C37 0.0223(14) 0.0175(19) 0.0369(19) 0.0049(14) 0.0065(14) 0.0016(12) C38 0.0258(16) 0.020(2) 0.042(2) 0.0059(16) 0.0081(14) -0.0017(13) C39 0.0221(14) 0.0190(19) 0.0375(19) 0.0063(15) 0.0122(13) -0.0009(13) C40 0.0213(14) 0.021(2) 0.040(2) 0.0066(15) 0.0105(14) -0.0040(13) C41 0.0168(13) 0.027(2) 0.0362(18) 0.0028(15) 0.0116(13) -0.0020(12) C42 0.0170(13) 0.026(2) 0.0348(18) -0.0006(15) 0.0100(13) -0.0025(12) C43 0.0117(13) 0.029(2) 0.040(2) -0.0009(16) 0.0039(13) -0.0028(12) C44 0.0121(13) 0.023(2) 0.0361(19) -0.0032(15) 0.0011(12) 0.0000(12) C45 0.0128(12) 0.0215(19) 0.0313(17) -0.0013(14) 0.0007(12) 0.0031(12) C46 0.0156(13) 0.0169(18) 0.0293(17) 0.0009(14) -0.0008(12) 0.0044(11) C47 0.0180(13) 0.0200(19) 0.0238(16) 0.0011(13) -0.0027(12) 0.0057(12) C48 0.0206(14) 0.0203(19) 0.0207(15) 0.0029(13) 0.0012(12) 0.0034(12) C49 0.0218(14) 0.0220(19) 0.0194(15) -0.0018(13) 0.0019(12) 0.0034(12) C50 0.0240(14) 0.0216(19) 0.0168(15) -0.0025(13) 0.0001(12) 0.0012(12) C51 0.0213(14) 0.025(2) 0.0204(15) -0.0054(14) 0.0010(12) 0.0035(13) C52 0.0227(14) 0.0182(19) 0.0243(16) -0.0049(13) 0.0047(12) 0.0022(12) C53 0.0179(13) 0.0201(19) 0.0308(17) -0.0087(14) -0.0009(13) 0.0020(12) C54 0.0194(14) 0.0159(19) 0.0359(18) -0.0064(14) 0.0040(13) 0.0034(12) C55 0.0211(14) 0.0152(19) 0.0384(19) 0.0004(15) 0.0026(13) 0.0016(12) C56 0.0230(15) 0.0141(19) 0.0396(19) -0.0027(15) 0.0034(14) -0.0042(12) C57 0.0210(14) 0.0142(19) 0.047(2) 0.0018(15) 0.0051(14) -0.0053(12) C58 0.0193(14) 0.019(2) 0.042(2) -0.0030(15) 0.0046(14) -0.0060(12) C59 0.0189(14) 0.020(2) 0.047(2) 0.0014(16) 0.0062(14) -0.0056(12) C60 0.0157(13) 0.021(2) 0.041(2) -0.0025(15) 0.0060(13) -0.0044(12) C61 0.0139(13) 0.0205(19) 0.039(2) -0.0046(15) -0.0020(13) -0.0053(12) C62 0.0142(13) 0.025(2) 0.0336(18) -0.0020(15) -0.0004(13) -0.0013(12) C63 0.0156(13) 0.0216(19) 0.0288(17) -0.0039(14) -0.0054(12) 0.0034(12) C64 0.0175(13) 0.022(2) 0.0288(17) -0.0057(14) -0.0010(12) 0.0011(12) C65 0.0188(14) 0.022(2) 0.0274(17) -0.0068(14) -0.0047(13) 0.0010(12) C66 0.0253(15) 0.021(2) 0.0226(16) -0.0071(13) -0.0005(13) -0.0004(13) C67 0.0213(14) 0.0164(19) 0.0321(18) -0.0101(14) 0.0004(13) 0.0007(12) C68 0.0223(14) 0.0158(19) 0.040(2) -0.0082(15) 0.0031(14) -0.0033(12) C69 0.0140(13) 0.0185(19) 0.043(2) -0.0066(15) 0.0001(13) -0.0047(12) C70 0.0146(13) 0.0223(19) 0.0345(18) -0.0076(15) -0.0029(13) -0.0038(12) C71 0.0152(13) 0.0221(19) 0.0286(17) -0.0036(14) 0.0017(12) -0.0007(12) C72 0.0219(15) 0.024(2) 0.0279(17) -0.0059(15) 0.0012(13) 0.0014(13) C73 0.0271(15) 0.023(2) 0.0252(17) 0.0026(14) 0.0045(13) 0.0038(13) C74 0.0264(17) 0.041(3) 0.042(2) -0.0151(19) -0.0001(16) 0.0032(16) C75 0.0169(13) 0.0203(19) 0.0298(17) -0.0048(14) 0.0064(12) -0.0024(12) C76 0.0256(18) 0.036(3) 0.087(3) 0.022(2) 0.015(2) -0.0016(16) C77 0.0171(14) 0.026(2) 0.0337(18) 0.0018(15) 0.0063(13) 0.0027(12) C78 0.0259(16) 0.032(2) 0.0336(19) 0.0007(16) 0.0130(14) 0.0037(14) C79 0.0229(14) 0.022(2) 0.0282(17) -0.0056(14) 0.0077(13) 0.0024(13) C80 0.0247(16) 0.039(3) 0.040(2) 0.0052(18) 0.0149(15) 0.0109(15) C81 0.0326(18) 0.024(2) 0.059(3) 0.0070(19) 0.0146(18) -0.0017(15) C82 0.066(3) 0.058(4) 0.062(3) 0.016(3) 0.015(3) -0.026(3) C83 0.0235(16) 0.030(2) 0.056(2) -0.0010(19) 0.0141(16) -0.0005(14) C84 0.0208(17) 0.047(3) 0.079(3) -0.003(3) 0.005(2) -0.0042(17) C85 0.0239(15) 0.021(2) 0.045(2) -0.0120(16) 0.0029(15) 0.0007(13) C86 0.087(3) 0.051(4) 0.031(2) -0.008(2) 0.005(2) 0.035(3) C87 0.0348(18) 0.018(2) 0.043(2) -0.0024(16) 0.0030(16) 0.0002(14) C88 0.0374(18) 0.018(2) 0.035(2) -0.0010(16) 0.0028(16) 0.0082(14) C89 0.0244(16) 0.031(2) 0.0325(19) -0.0060(16) -0.0015(14) -0.0014(14) C90 0.042(2) 0.038(3) 0.0269(19) -0.0034(17) -0.0035(16) -0.0010(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F71A C71 1.351(4) . ? F71B C71 1.352(3) . ? F72A C72 1.324(4) . ? F72B C72 1.341(4) . ? F72C C72 1.334(4) . ? F73A C73 1.344(4) . ? F73B C73 1.371(4) . ? F74A C74 1.328(5) . ? F74B C74 1.303(5) . ? F74C C74 1.334(4) . ? F75A C75 1.342(4) . ? F75B C75 1.337(3) . ? F76A C76 1.320(5) . ? F76B C76 1.348(6) . ? F76C C76 1.278(6) . ? F77A C77 1.361(4) . ? F77B C77 1.352(4) . ? F78A C78 1.329(4) . ? F78B C78 1.326(4) . ? F78C C78 1.324(4) . ? F79A C79 1.367(4) . ? F79B C79 1.343(4) . ? F80A C80 1.338(4) . ? F80B C80 1.328(5) . ? F80C C80 1.317(5) . ? F81A C81 1.339(5) . ? F81B C81 1.363(5) . ? F82A C82 1.365(6) . ? F82B C82 1.355(7) . ? F82C C82 1.302(7) . ? F83A C83 1.367(5) . ? F83B C83 1.353(5) . ? F84A C84 1.348(6) . ? F84B C84 1.290(6) . ? F84C C84 1.300(6) . ? F85A C85 1.343(4) . ? F85B C85 1.381(5) . ? F86A C86 1.335(5) . ? F86B C86 1.332(7) . ? F86C C86 1.339(6) . ? F87A C87 1.328(4) . ? F87B C87 1.397(5) . ? F88A C88 1.330(4) . ? F88B C88 1.328(4) . ? F88C C88 1.316(5) . ? F89A C89 1.351(4) . ? F89B C89 1.364(5) . ? F90A C90 1.334(4) . ? F90B C90 1.333(5) . ? F90C C90 1.314(5) . ? C1 C2 1.537(5) . ? C1 C9 1.543(4) . ? C1 C6 1.549(5) . ? C1 C71 1.562(4) . ? C2 C12 1.411(5) . ? C2 C3 1.418(4) . ? C3 C15 1.410(5) . ? C3 C4 1.544(5) . ? C4 C17 1.527(5) . ? C4 C5 1.549(4) . ? C4 C73 1.569(4) . ? C5 C6 1.384(5) . ? C5 C20 1.445(5) . ? C6 C7 1.430(4) . ? C7 C22 1.373(5) . ? C7 C8 1.451(5) . ? C8 C25 1.394(4) . ? C8 C9 1.429(4) . ? C9 C10 1.366(5) . ? C10 C27 1.442(4) . ? C10 C11 1.529(5) . ? C11 C12 1.541(4) . ? C11 C29 1.559(4) . ? C11 C75 1.562(5) . ? C12 C13 1.398(5) . ? C13 C14 1.398(4) . ? C13 C31 1.480(4) . ? C14 C15 1.371(5) . ? C14 C33 1.535(5) . ? C15 C16 1.475(5) . ? C16 C35 1.392(5) . ? C16 C17 1.398(5) . ? C17 C18 1.389(5) . ? C18 C37 1.419(5) . ? C18 C19 1.469(5) . ? C19 C39 1.398(4) . ? C19 C20 1.428(5) . ? C20 C21 1.415(4) . ? C21 C22 1.419(5) . ? C21 C41 1.451(4) . ? C22 C23 1.480(4) . ? C23 C42 1.356(5) . ? C23 C24 1.516(5) . ? C24 C77 1.542(5) . ? C24 C25 1.550(4) . ? C24 C45 1.553(5) . ? C25 C26 1.401(5) . ? C26 C27 1.392(5) . ? C26 C46 1.463(4) . ? C27 C28 1.445(5) . ? C28 C29 1.398(4) . ? C28 C48 1.422(4) . ? C29 C30 1.395(5) . ? C30 C31 1.429(4) . ? C30 C50 1.469(4) . ? C31 C32 1.386(5) . ? C32 C52 1.407(4) . ? C32 C33 1.535(4) . ? C33 C34 1.520(5) . ? C33 C79 1.550(5) . ? C34 C54 1.351(4) . ? C34 C35 1.463(5) . ? C35 C36 1.428(5) . ? C36 C37 1.375(5) . ? C36 C55 1.546(5) . ? C37 C38 1.547(4) . ? C38 C57 1.507(5) . ? C38 C39 1.540(5) . ? C38 C81 1.556(5) . ? C39 C40 1.433(4) . ? C40 C41 1.382(5) . ? C40 C59 1.491(5) . ? C41 C42 1.468(5) . ? C42 C43 1.519(4) . ? C43 C44 1.535(5) . ? C43 C60 1.539(5) . ? C43 C83 1.555(5) . ? C44 C45 1.387(5) . ? C44 C62 1.438(5) . ? C45 C46 1.414(5) . ? C46 C47 1.389(5) . ? C47 C63 1.425(5) . ? C47 C48 1.467(5) . ? C48 C49 1.389(5) . ? C49 C50 1.411(4) . ? C49 C64 1.562(5) . ? C50 C51 1.425(5) . ? C51 C52 1.402(4) . ? C51 C66 1.475(5) . ? C52 C53 1.548(5) . ? C53 C54 1.530(5) . ? C53 C67 1.548(4) . ? C53 C85 1.560(5) . ? C54 C55 1.560(5) . ? C55 C56 1.523(4) . ? C55 C87 1.560(5) . ? C56 C57 1.360(6) . ? C56 C68 1.479(5) . ? C57 C58 1.472(4) . ? C58 C59 1.399(5) . ? C58 C69 1.412(6) . ? C59 C60 1.440(5) . ? C60 C61 1.378(5) . ? C61 C70 1.440(5) . ? C61 C62 1.468(5) . ? C62 C63 1.379(5) . ? C63 C64 1.536(5) . ? C64 C65 1.540(5) . ? C64 C89 1.557(4) . ? C65 C66 1.391(5) . ? C65 C70 1.418(5) . ? C66 C67 1.433(5) . ? C67 C68 1.354(5) . ? C68 C69 1.442(5) . ? C69 C70 1.419(5) . ? C71 C72 1.536(5) . ? C73 C74 1.530(5) . ? C75 C76 1.524(5) . ? C77 C78 1.543(5) . ? C79 C80 1.530(5) . ? C81 C82 1.493(7) . ? C83 C84 1.527(5) . ? C85 C86 1.481(6) . ? C87 C88 1.528(5) . ? C89 C90 1.508(6) . ? C91 C92 1.32(3) . ? C91 C92 1.32(3) 2_656 ? C92 C93 1.39(3) . ? C93 C94 1.70(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C9 109.9(3) . . ? C2 C1 C6 108.6(3) . . ? C9 C1 C6 100.7(2) . . ? C2 C1 C71 110.9(2) . . ? C9 C1 C71 110.3(3) . . ? C6 C1 C71 116.0(3) . . ? C12 C2 C3 119.0(3) . . ? C12 C2 C1 121.9(3) . . ? C3 C2 C1 117.1(3) . . ? C15 C3 C2 119.4(3) . . ? C15 C3 C4 109.2(3) . . ? C2 C3 C4 125.7(3) . . ? C17 C4 C3 100.4(3) . . ? C17 C4 C5 112.3(2) . . ? C3 C4 C5 108.1(2) . . ? C17 C4 C73 109.0(2) . . ? C3 C4 C73 118.7(2) . . ? C5 C4 C73 108.3(3) . . ? C6 C5 C20 119.4(3) . . ? C6 C5 C4 118.5(3) . . ? C20 C5 C4 119.8(3) . . ? C5 C6 C7 120.4(3) . . ? C5 C6 C1 125.6(3) . . ? C7 C6 C1 108.9(3) . . ? C22 C7 C6 121.2(3) . . ? C22 C7 C8 119.9(3) . . ? C6 C7 C8 109.4(3) . . ? C25 C8 C9 121.4(3) . . ? C25 C8 C7 121.0(3) . . ? C9 C8 C7 108.5(2) . . ? C10 C9 C8 120.3(3) . . ? C10 C9 C1 124.5(3) . . ? C8 C9 C1 109.6(3) . . ? C9 C10 C27 118.2(3) . . ? C9 C10 C11 123.4(3) . . ? C27 C10 C11 109.6(3) . . ? C10 C11 C12 110.0(3) . . ? C10 C11 C29 100.7(2) . . ? C12 C11 C29 109.8(3) . . ? C10 C11 C75 117.5(3) . . ? C12 C11 C75 107.7(2) . . ? C29 C11 C75 110.9(3) . . ? C13 C12 C2 119.3(3) . . ? C13 C12 C11 115.5(3) . . ? C2 C12 C11 123.8(3) . . ? C14 C13 C12 121.8(3) . . ? C14 C13 C31 107.5(3) . . ? C12 C13 C31 123.5(3) . . ? C15 C14 C13 118.5(3) . . ? C15 C14 C33 124.2(3) . . ? C13 C14 C33 110.7(3) . . ? C14 C15 C3 121.8(3) . . ? C14 C15 C16 119.9(3) . . ? C3 C15 C16 109.2(3) . . ? C35 C16 C17 121.0(3) . . ? C35 C16 C15 119.3(3) . . ? C17 C16 C15 107.5(3) . . ? C18 C17 C16 118.4(3) . . ? C18 C17 C4 123.7(3) . . ? C16 C17 C4 111.1(3) . . ? C17 C18 C37 121.6(3) . . ? C17 C18 C19 119.1(3) . . ? C37 C18 C19 109.6(3) . . ? C39 C19 C20 122.2(3) . . ? C39 C19 C18 108.4(3) . . ? C20 C19 C18 121.1(3) . . ? C21 C20 C19 115.3(3) . . ? C21 C20 C5 118.6(3) . . ? C19 C20 C5 120.9(3) . . ? C20 C21 C22 121.1(3) . . ? C20 C21 C41 120.7(3) . . ? C22 C21 C41 107.6(3) . . ? C7 C22 C21 119.1(3) . . ? C7 C22 C23 121.4(3) . . ? C21 C22 C23 108.2(3) . . ? C42 C23 C22 107.6(3) . . ? C42 C23 C24 125.3(3) . . ? C22 C23 C24 121.3(3) . . ? C23 C24 C77 116.9(3) . . ? C23 C24 C25 109.3(2) . . ? C77 C24 C25 110.9(3) . . ? C23 C24 C45 107.8(3) . . ? C77 C24 C45 110.4(2) . . ? C25 C24 C45 100.1(3) . . ? C8 C25 C26 118.2(3) . . ? C8 C25 C24 123.2(3) . . ? C26 C25 C24 110.6(2) . . ? C27 C26 C25 120.4(3) . . ? C27 C26 C46 120.8(3) . . ? C25 C26 C46 108.4(3) . . ? C26 C27 C10 121.1(3) . . ? C26 C27 C28 120.0(3) . . ? C10 C27 C28 107.9(3) . . ? C29 C28 C48 120.0(3) . . ? C29 C28 C27 110.5(2) . . ? C48 C28 C27 120.1(3) . . ? C30 C29 C28 120.5(3) . . ? C30 C29 C11 124.7(3) . . ? C28 C29 C11 109.2(3) . . ? C29 C30 C31 117.3(3) . . ? C29 C30 C50 119.8(3) . . ? C31 C30 C50 117.4(3) . . ? C32 C31 C30 122.3(3) . . ? C32 C31 C13 109.1(3) . . ? C30 C31 C13 118.8(3) . . ? C31 C32 C52 120.6(3) . . ? C31 C32 C33 110.2(3) . . ? C52 C32 C33 122.1(3) . . ? C34 C33 C32 109.1(2) . . ? C34 C33 C14 110.2(3) . . ? C32 C33 C14 100.2(2) . . ? C34 C33 C79 114.9(3) . . ? C32 C33 C79 109.7(3) . . ? C14 C33 C79 111.7(2) . . ? C54 C34 C35 111.2(3) . . ? C54 C34 C33 125.8(3) . . ? C35 C34 C33 120.0(3) . . ? C16 C35 C36 119.6(3) . . ? C16 C35 C34 121.9(3) . . ? C36 C35 C34 108.7(3) . . ? C37 C36 C35 119.8(3) . . ? C37 C36 C55 125.1(3) . . ? C35 C36 C55 107.5(3) . . ? C36 C37 C18 119.1(3) . . ? C36 C37 C38 123.4(3) . . ? C18 C37 C38 108.5(3) . . ? C57 C38 C39 108.5(3) . . ? C57 C38 C37 107.0(3) . . ? C39 C38 C37 101.2(3) . . ? C57 C38 C81 112.3(3) . . ? C39 C38 C81 110.1(3) . . ? C37 C38 C81 117.1(3) . . ? C19 C39 C40 120.8(3) . . ? C19 C39 C38 110.3(3) . . ? C40 C39 C38 123.9(3) . . ? C41 C40 C39 116.6(3) . . ? C41 C40 C59 117.4(3) . . ? C39 C40 C59 119.0(3) . . ? C40 C41 C21 121.4(3) . . ? C40 C41 C42 124.1(3) . . ? C21 C41 C42 106.2(3) . . ? C23 C42 C41 110.4(3) . . ? C23 C42 C43 124.4(3) . . ? C41 C42 C43 121.3(3) . . ? C42 C43 C44 108.0(3) . . ? C42 C43 C60 108.1(3) . . ? C44 C43 C60 101.0(3) . . ? C42 C43 C83 109.5(3) . . ? C44 C43 C83 117.5(3) . . ? C60 C43 C83 112.0(3) . . ? C45 C44 C62 118.5(3) . . ? C45 C44 C43 124.1(3) . . ? C62 C44 C43 109.1(3) . . ? C44 C45 C46 120.3(3) . . ? C44 C45 C24 122.9(3) . . ? C46 C45 C24 109.2(3) . . ? C47 C46 C45 120.2(3) . . ? C47 C46 C26 119.6(3) . . ? C45 C46 C26 109.6(3) . . ? C46 C47 C63 120.8(3) . . ? C46 C47 C48 120.4(3) . . ? C63 C47 C48 107.5(3) . . ? C49 C48 C28 120.8(3) . . ? C49 C48 C47 110.6(3) . . ? C28 C48 C47 119.2(3) . . ? C48 C49 C50 120.6(3) . . ? C48 C49 C64 109.2(3) . . ? C50 C49 C64 123.6(3) . . ? C49 C50 C51 118.2(3) . . ? C49 C50 C30 118.4(3) . . ? C51 C50 C30 117.9(3) . . ? C52 C51 C50 122.5(3) . . ? C52 C51 C66 108.9(3) . . ? C50 C51 C66 118.6(3) . . ? C51 C52 C32 119.0(3) . . ? C51 C52 C53 110.8(3) . . ? C32 C52 C53 123.4(3) . . ? C54 C53 C52 109.9(2) . . ? C54 C53 C67 108.4(3) . . ? C52 C53 C67 99.1(2) . . ? C54 C53 C85 113.8(3) . . ? C52 C53 C85 112.9(3) . . ? C67 C53 C85 111.8(2) . . ? C34 C54 C53 122.9(3) . . ? C34 C54 C55 109.1(3) . . ? C53 C54 C55 124.5(3) . . ? C56 C55 C36 106.0(3) . . ? C56 C55 C87 111.3(3) . . ? C36 C55 C87 111.3(3) . . ? C56 C55 C54 109.4(3) . . ? C36 C55 C54 101.7(3) . . ? C87 C55 C54 116.2(3) . . ? C57 C56 C68 108.5(3) . . ? C57 C56 C55 125.3(3) . . ? C68 C56 C55 120.2(3) . . ? C56 C57 C58 109.0(3) . . ? C56 C57 C38 125.5(3) . . ? C58 C57 C38 121.5(3) . . ? C59 C58 C69 121.6(3) . . ? C59 C58 C57 123.5(3) . . ? C69 C58 C57 107.6(3) . . ? C58 C59 C60 115.9(4) . . ? C58 C59 C40 117.4(3) . . ? C60 C59 C40 119.1(3) . . ? C61 C60 C59 121.5(3) . . ? C61 C60 C43 110.3(3) . . ? C59 C60 C43 123.8(3) . . ? C60 C61 C70 122.2(3) . . ? C60 C61 C62 109.7(3) . . ? C70 C61 C62 119.6(3) . . ? C63 C62 C44 121.8(3) . . ? C63 C62 C61 120.9(3) . . ? C44 C62 C61 107.7(3) . . ? C62 C63 C47 118.0(3) . . ? C62 C63 C64 122.9(3) . . ? C47 C63 C64 110.1(3) . . ? C63 C64 C65 111.9(3) . . ? C63 C64 C89 112.6(2) . . ? C65 C64 C89 107.7(3) . . ? C63 C64 C49 100.7(3) . . ? C65 C64 C49 110.2(2) . . ? C89 C64 C49 113.6(3) . . ? C66 C65 C70 119.2(3) . . ? C66 C65 C64 116.6(3) . . ? C70 C65 C64 121.5(3) . . ? C65 C66 C67 121.3(3) . . ? C65 C66 C51 123.4(3) . . ? C67 C66 C51 107.3(3) . . ? C68 C67 C66 119.9(3) . . ? C68 C67 C53 123.7(3) . . ? C66 C67 C53 110.4(3) . . ? C67 C68 C69 119.8(3) . . ? C67 C68 C56 123.9(3) . . ? C69 C68 C56 106.7(3) . . ? C58 C69 C70 122.0(3) . . ? C58 C69 C68 108.1(3) . . ? C70 C69 C68 120.3(4) . . ? C65 C70 C69 119.0(3) . . ? C65 C70 C61 120.9(3) . . ? C69 C70 C61 114.5(3) . . ? F71A C71 F71B 106.9(3) . . ? F71A C71 C72 105.9(3) . . ? F71B C71 C72 107.1(2) . . ? F71A C71 C1 108.8(3) . . ? F71B C71 C1 110.8(3) . . ? C72 C71 C1 116.8(3) . . ? F72A C72 F72C 108.3(3) . . ? F72A C72 F72B 108.2(3) . . ? F72C C72 F72B 107.8(3) . . ? F72A C72 C71 112.1(3) . . ? F72C C72 C71 109.4(3) . . ? F72B C72 C71 110.9(3) . . ? F73A C73 F73B 106.4(3) . . ? F73A C73 C74 106.9(3) . . ? F73B C73 C74 107.3(3) . . ? F73A C73 C4 111.3(2) . . ? F73B C73 C4 107.2(3) . . ? C74 C73 C4 117.1(3) . . ? F74B C74 F74A 108.8(4) . . ? F74B C74 F74C 108.0(3) . . ? F74A C74 F74C 107.0(3) . . ? F74B C74 C73 111.3(3) . . ? F74A C74 C73 111.5(3) . . ? F74C C74 C73 110.0(4) . . ? F75B C75 F75A 106.9(2) . . ? F75B C75 C76 107.1(3) . . ? F75A C75 C76 105.0(3) . . ? F75B C75 C11 110.3(3) . . ? F75A C75 C11 108.6(3) . . ? C76 C75 C11 118.3(3) . . ? F76C C76 F76A 108.7(4) . . ? F76C C76 F76B 106.1(4) . . ? F76A C76 F76B 107.8(4) . . ? F76C C76 C75 112.5(5) . . ? F76A C76 C75 111.2(3) . . ? F76B C76 C75 110.4(4) . . ? F77B C77 F77A 107.2(2) . . ? F77B C77 C78 106.6(3) . . ? F77A C77 C78 106.9(3) . . ? F77B C77 C24 110.6(3) . . ? F77A C77 C24 109.1(3) . . ? C78 C77 C24 116.1(2) . . ? F78C C78 F78B 108.4(3) . . ? F78C C78 F78A 109.0(3) . . ? F78B C78 F78A 108.0(3) . . ? F78C C78 C77 110.6(3) . . ? F78B C78 C77 109.9(3) . . ? F78A C78 C77 110.9(3) . . ? F79B C79 F79A 107.1(3) . . ? F79B C79 C80 107.3(3) . . ? F79A C79 C80 106.4(3) . . ? F79B C79 C33 109.9(2) . . ? F79A C79 C33 108.3(3) . . ? C80 C79 C33 117.4(3) . . ? F80C C80 F80B 107.9(4) . . ? F80C C80 F80A 108.6(3) . . ? F80B C80 F80A 107.9(3) . . ? F80C C80 C79 112.0(3) . . ? F80B C80 C79 110.7(3) . . ? F80A C80 C79 109.7(3) . . ? F81A C81 F81B 106.6(3) . . ? F81A C81 C82 107.2(4) . . ? F81B C81 C82 106.5(4) . . ? F81A C81 C38 111.0(4) . . ? F81B C81 C38 108.0(3) . . ? C82 C81 C38 116.9(3) . . ? F82C C82 F82B 107.5(4) . . ? F82C C82 F82A 106.1(5) . . ? F82B C82 F82A 105.1(4) . . ? F82C C82 C81 115.3(5) . . ? F82B C82 C81 110.8(5) . . ? F82A C82 C81 111.5(4) . . ? F83B C83 F83A 105.9(4) . . ? F83B C83 C84 107.1(3) . . ? F83A C83 C84 107.7(3) . . ? F83B C83 C43 109.7(3) . . ? F83A C83 C43 108.6(3) . . ? C84 C83 C43 117.2(4) . . ? F84B C84 F84C 109.6(5) . . ? F84B C84 F84A 108.2(4) . . ? F84C C84 F84A 107.7(4) . . ? F84B C84 C83 111.6(3) . . ? F84C C84 C83 110.3(4) . . ? F84A C84 C83 109.4(4) . . ? F85A C85 F85B 105.4(3) . . ? F85A C85 C86 107.4(4) . . ? F85B C85 C86 106.5(3) . . ? F85A C85 C53 109.9(2) . . ? F85B C85 C53 107.4(3) . . ? C86 C85 C53 119.3(3) . . ? F86B C86 F86A 105.4(5) . . ? F86B C86 F86C 108.8(4) . . ? F86A C86 F86C 108.1(4) . . ? F86B C86 C85 110.5(4) . . ? F86A C86 C85 111.5(4) . . ? F86C C86 C85 112.3(5) . . ? F87A C87 F87B 107.3(3) . . ? F87A C87 C88 107.4(3) . . ? F87B C87 C88 105.0(3) . . ? F87A C87 C55 110.5(3) . . ? F87B C87 C55 107.4(3) . . ? C88 C87 C55 118.5(3) . . ? F88C C88 F88B 108.4(3) . . ? F88C C88 F88A 107.6(3) . . ? F88B C88 F88A 108.5(3) . . ? F88C C88 C87 112.0(3) . . ? F88B C88 C87 110.2(3) . . ? F88A C88 C87 110.1(3) . . ? F89A C89 F89B 106.8(3) . . ? F89A C89 C90 106.6(3) . . ? F89B C89 C90 106.6(3) . . ? F89A C89 C64 108.5(3) . . ? F89B C89 C64 108.7(3) . . ? C90 C89 C64 119.1(3) . . ? F90C C90 F90B 107.9(4) . . ? F90C C90 F90A 107.7(3) . . ? F90B C90 F90A 107.0(4) . . ? F90C C90 C89 111.9(4) . . ? F90B C90 C89 110.9(3) . . ? F90A C90 C89 111.2(3) . . ? C92 C91 C92 131(5) . 2_656 ? C91 C92 C93 121(3) . . ? C92 C93 C94 102(2) . . ? _diffrn_measured_fraction_theta_max 0.962 _diffrn_reflns_theta_full 28.05 _diffrn_measured_fraction_theta_full 0.962 _refine_diff_density_max 0.720 _refine_diff_density_min -0.526 _refine_diff_density_rms 0.072 # Attachment '705096.CIF' data_70f5p12 _database_code_depnum_ccdc_archive 'CCDC 705096' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C90 F50' _chemical_formula_weight 2030.90 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 20.6075(2) _cell_length_b 25.2241(2) _cell_length_c 26.2805(3) _cell_angle_alpha 90.00 _cell_angle_beta 106.7446(4) _cell_angle_gamma 90.00 _cell_volume 13081.5(2) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 80000 _cell_measurement_theta_min 5 _cell_measurement_theta_max 32 _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.062 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7920 _exptl_absorpt_coefficient_mu 0.221 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90500 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL 14.1, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 116745 _diffrn_reflns_av_R_equivalents 0.0724 _diffrn_reflns_av_sigmaI/netI 0.0418 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.15 _diffrn_reflns_theta_max 35.91 _reflns_number_total 23271 _reflns_number_gt 17560 _reflns_threshold_expression >2sigma(I) _computing_data_collection DENZO/Scalepack _computing_cell_refinement HKL2000 _computing_data_reduction HKL2000 _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 23271 _refine_ls_number_parameters 2558 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0910 _refine_ls_R_factor_gt 0.0731 _refine_ls_wR_factor_ref 0.1966 _refine_ls_wR_factor_gt 0.1877 _refine_ls_goodness_of_fit_ref 1.291 _refine_ls_restrained_S_all 1.291 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group F1 F 0.68483(12) 0.24171(10) 0.67516(8) 0.0545(6) Uani 1 1 d . . . F2 F 0.64023(12) 0.30143(10) 0.71469(9) 0.0594(6) Uani 1 1 d . . . F3 F 0.62321(14) 0.16349(11) 0.71359(10) 0.0693(7) Uani 1 1 d . . . F4 F 0.55553(13) 0.22347(11) 0.66937(10) 0.0661(7) Uani 1 1 d . . . F5 F 0.57918(14) 0.22059(14) 0.75455(11) 0.0801(9) Uani 1 1 d . . . F6 F 0.78923(12) 0.19076(9) 0.66419(8) 0.0546(6) Uani 1 1 d . . . F7 F 0.89787(13) 0.20381(9) 0.68066(9) 0.0552(6) Uani 1 1 d . . . F8 F 0.85054(15) 0.10948(10) 0.63769(9) 0.0658(7) Uani 1 1 d . . . F9 F 0.92250(16) 0.10329(11) 0.71463(11) 0.0753(8) Uani 1 1 d . . . F10 F 0.81631(17) 0.08981(10) 0.70529(11) 0.0755(8) Uani 1 1 d . . . F11 F 0.83590(12) 0.51085(9) 0.80415(9) 0.0546(6) Uani 1 1 d . . . F12 F 0.86557(13) 0.46966(9) 0.74172(9) 0.0561(6) Uani 1 1 d . . . F13 F 0.73699(14) 0.43583(10) 0.69872(10) 0.0673(7) Uani 1 1 d . . . F14 F 0.70431(13) 0.47558(11) 0.75938(11) 0.0676(7) Uani 1 1 d . . . F15 F 0.74849(15) 0.52051(10) 0.70852(11) 0.0701(7) Uani 1 1 d . . . F16 F 0.76254(13) 0.50706(10) 0.86923(10) 0.0611(6) Uani 1 1 d . . . F17 F 0.67897(12) 0.45244(11) 0.86228(11) 0.0690(7) Uani 1 1 d . . . F18 F 0.69832(14) 0.52757(10) 0.93929(10) 0.0634(6) Uani 1 1 d . . . F19 F 0.79653(14) 0.49545(11) 0.97824(10) 0.0716(7) Uani 1 1 d . . . F20 F 0.70713(18) 0.44854(11) 0.96818(14) 0.0858(10) Uani 1 1 d . . . F21 F 0.99585(12) 0.44916(8) 0.75218(9) 0.0526(5) Uani 1 1 d . . . F22 F 1.06730(12) 0.38348(9) 0.76184(9) 0.0560(6) Uani 1 1 d . . . F23 F 0.90585(13) 0.39542(10) 0.67248(9) 0.0604(6) Uani 1 1 d . . . F24 F 1.00479(15) 0.40663(10) 0.66169(10) 0.0657(7) Uani 1 1 d . . . F25 F 0.97594(14) 0.32958(9) 0.68324(10) 0.0612(6) Uani 1 1 d . . . F26 F 0.92673(13) 0.01840(10) 0.95969(10) 0.0631(6) Uani 1 1 d . . . F27 F 0.86913(14) 0.01165(9) 0.87693(10) 0.0600(6) Uani 1 1 d . . . F28 F 0.81103(15) -0.03951(10) 0.93867(13) 0.0755(8) Uani 1 1 d . . . F29 F 0.75180(15) 0.02939(12) 0.90726(14) 0.0817(9) Uani 1 1 d . . . F30 F 0.81342(18) 0.02857(12) 0.98875(13) 0.0861(9) Uani 1 1 d . . . F31 F 1.03585(12) 0.09592(9) 0.81800(9) 0.0543(5) Uani 1 1 d . . . F32 F 0.96867(13) 0.03940(9) 0.83978(11) 0.0630(6) Uani 1 1 d . . . F33 F 1.09874(14) 0.01631(10) 0.88100(11) 0.0693(7) Uani 1 1 d . . . F34 F 1.12091(14) 0.09290(12) 0.91729(12) 0.0763(8) Uani 1 1 d . . . F35 F 1.05486(17) 0.03980(13) 0.94248(12) 0.0879(10) Uani 1 1 d . . . F36 F 1.12947(12) 0.44458(10) 0.93437(10) 0.0596(6) Uani 1 1 d . . . F37 F 1.10239(12) 0.44165(9) 0.84819(10) 0.0569(6) Uani 1 1 d . . . F38 F 1.00333(15) 0.51770(10) 0.84608(13) 0.0778(8) Uani 1 1 d . . . F39 F 1.10622(15) 0.53922(10) 0.88602(14) 0.0776(8) Uani 1 1 d . . . F40 F 1.03791(16) 0.52006(11) 0.93128(13) 0.0802(8) Uani 1 1 d . . . F41 F 0.97020(15) 0.13880(13) 1.10166(10) 0.0742(8) Uani 1 1 d . . . F42 F 0.97984(14) 0.07420(10) 1.04888(10) 0.0672(7) Uani 1 1 d . . . F43 F 1.09668(14) 0.09650(12) 1.12010(10) 0.0704(7) Uani 1 1 d . . . F44 F 1.09017(16) 0.17834(13) 1.09958(13) 0.0871(9) Uani 1 1 d . . . F45 F 1.09901(14) 0.12085(15) 1.04241(10) 0.0838(9) Uani 1 1 d . . . F46 F 1.14898(13) 0.31571(10) 1.06282(12) 0.0724(8) Uani 1 1 d . . . F47 F 1.16240(13) 0.38720(12) 1.02022(10) 0.0679(7) Uani 1 1 d . . . F48 F 1.17073(13) 0.39767(11) 1.12544(9) 0.0658(7) Uani 1 1 d . . . F49 F 1.09472(14) 0.44480(10) 1.07009(11) 0.0660(7) Uani 1 1 d . . . F50 F 1.06487(14) 0.37802(12) 1.10778(10) 0.0693(7) Uani 1 1 d . . . F51 F 1.29250(17) -0.37109(15) 0.76144(13) 0.0949(10) Uani 1 1 d . . . F52 F 1.33119(19) -0.37515(18) 0.69257(14) 0.1113(13) Uani 1 1 d . . . F53 F 1.37598(18) -0.29023(16) 0.80237(13) 0.0966(10) Uani 1 1 d . . . F54 F 1.41148(19) -0.2892(2) 0.73418(15) 0.141(2) Uani 1 1 d . . . F55 F 1.42779(18) -0.3589(2) 0.78375(14) 0.1206(15) Uani 1 1 d . . . F56 F 1.2002(3) -0.3464(2) 0.80490(15) 0.162(3) Uani 1 1 d . . . F57 F 1.0860(3) -0.34660(19) 0.78140(16) 0.1129(13) Uani 1 1 d . . . F58 F 1.0943(2) -0.25811(18) 0.83962(13) 0.0949(14) Uani 0.862(5) 1 d P . . F58A F 1.1186(8) -0.3913(5) 0.7837(6) 0.044(4) Uani 0.138(5) 1 d P . . F59 F 1.1517(3) -0.3239(3) 0.88163(16) 0.128(2) Uani 0.862(5) 1 d P . . F59A F 1.0446(8) -0.3299(8) 0.7923(8) 0.061(6) Uani 0.138(5) 1 d P . . F60 F 1.1990(3) -0.2571(3) 0.85663(15) 0.132(2) Uani 0.862(5) 1 d P . . F60A F 1.1192(12) -0.3597(8) 0.8569(7) 0.066(6) Uani 0.138(5) 1 d P . . F61 F 1.09338(14) -0.44107(10) 0.46966(10) 0.0646(6) Uani 1 1 d . . . F62 F 1.06945(15) -0.46521(11) 0.54160(12) 0.0735(7) Uani 1 1 d . . . F63 F 1.22884(15) -0.44814(11) 0.52184(12) 0.0742(7) Uani 1 1 d . . . F64 F 1.17386(17) -0.51877(12) 0.52711(15) 0.0863(9) Uani 1 1 d . . . F65 F 1.20587(19) -0.46703(15) 0.59444(12) 0.0957(11) Uani 1 1 d . . . F66 F 1.27593(13) -0.35714(10) 0.48559(9) 0.0600(6) Uani 1 1 d . . . F67 F 1.17798(13) -0.38623(10) 0.43379(9) 0.0609(6) Uani 1 1 d . . . F68 F 1.16833(13) -0.29381(10) 0.37591(10) 0.0614(6) Uani 1 1 d . . . F69 F 1.25192(14) -0.34645(11) 0.37858(10) 0.0667(7) Uani 1 1 d . . . F70 F 1.26958(15) -0.27381(11) 0.42302(11) 0.0691(7) Uani 1 1 d . . . F71 F 0.88613(14) -0.39809(11) 0.58773(12) 0.0713(7) Uani 1 1 d . . . F72 F 0.94370(15) -0.44622(11) 0.54732(12) 0.0735(7) Uani 1 1 d . . . F73 F 1.03268(17) -0.47134(13) 0.64268(15) 0.0933(10) Uani 1 1 d . . . F74 F 0.97850(18) -0.42037(14) 0.68288(13) 0.0894(9) Uani 1 1 d . . . F75 F 0.92747(18) -0.48711(13) 0.63704(15) 0.0935(10) Uani 1 1 d . . . F76 F 1.19575(17) -0.06853(16) 0.81192(11) 0.0950(10) Uani 1 1 d . . . F77 F 1.14308(19) -0.01020(16) 0.75404(14) 0.1096(13) Uani 1 1 d . . . F78 F 1.30929(18) -0.05081(18) 0.77933(15) 0.1064(12) Uani 1 1 d . . . F79 F 1.2576(3) 0.00875(17) 0.72562(16) 0.1234(15) Uani 1 1 d . . . F80 F 1.2693(2) 0.01684(19) 0.80926(15) 0.1201(14) Uani 1 1 d . . . F81 F 1.08103(14) -0.11695(13) 0.81052(10) 0.0737(8) Uani 1 1 d . . . F82 F 0.99598(14) -0.17090(12) 0.78008(10) 0.0687(7) Uani 1 1 d . . . F83 F 0.96002(15) -0.07320(13) 0.80056(11) 0.0774(8) Uani 1 1 d . . . F84 F 1.0092(3) -0.03852(16) 0.74748(17) 0.1210(15) Uani 1 1 d . . . F85 F 0.92625(19) -0.09202(19) 0.71777(12) 0.1139(14) Uani 1 1 d . . . F86 F 0.84864(13) -0.36787(10) 0.48986(11) 0.0652(6) Uani 1 1 d . . . F87 F 0.82898(13) -0.30080(10) 0.43601(11) 0.0653(6) Uani 1 1 d . . . F88 F 0.89799(16) -0.34492(13) 0.37537(11) 0.0797(8) Uani 1 1 d . . . F89 F 0.82266(15) -0.39707(13) 0.38955(12) 0.0807(8) Uani 1 1 d . . . F90 F 0.92835(16) -0.41095(12) 0.42923(12) 0.0778(8) Uani 1 1 d . . . F91 F 1.09486(17) 0.02336(13) 0.65377(12) 0.0859(9) Uani 1 1 d . . . F92 F 1.08151(18) 0.02345(11) 0.56869(13) 0.0814(8) Uani 1 1 d . . . F93 F 0.97707(17) 0.06347(11) 0.59846(13) 0.0795(8) Uani 1 1 d . . . F94 F 0.96275(18) -0.01020(13) 0.63435(14) 0.0909(10) Uani 1 1 d . . . F95 F 0.95119(17) -0.00661(13) 0.55060(13) 0.0898(9) Uani 1 1 d . . . F96 F 0.90976(13) -0.14173(10) 0.39037(9) 0.0578(6) Uani 1 1 d . . . F97 F 0.84720(14) -0.20976(11) 0.39652(10) 0.0684(7) Uani 1 1 d . . . F98 F 0.86400(15) -0.09644(13) 0.47302(12) 0.0796(8) Uani 1 1 d . . . F99 F 0.79132(15) -0.11007(12) 0.39754(11) 0.0752(8) Uani 1 1 d . . . F100 F 0.79598(15) -0.16116(15) 0.46402(13) 0.0895(10) Uani 1 1 d . . . C1 C 0.72502(19) 0.24713(15) 0.76986(14) 0.0439(8) Uani 1 1 d . . . C2 C 0.78327(19) 0.27983(15) 0.76116(13) 0.0415(8) Uani 1 1 d . . . C3 C 0.78431(18) 0.33371(15) 0.77360(14) 0.0418(8) Uani 1 1 d . . . C4 C 0.75284(19) 0.35518(15) 0.81318(14) 0.0435(8) Uani 1 1 d . . . C5 C 0.71819(18) 0.31807(15) 0.83954(15) 0.0446(8) Uani 1 1 d . . . C6 C 0.70632(18) 0.26752(16) 0.81944(14) 0.0437(8) Uani 1 1 d . . . C7 C 0.70323(18) 0.22324(16) 0.85264(15) 0.0457(9) Uani 1 1 d . . . C8 C 0.7293(2) 0.17708(16) 0.83379(15) 0.0472(9) Uani 1 1 d . . . C9 C 0.74947(19) 0.19088(15) 0.78777(14) 0.0437(8) Uani 1 1 d . . . C10 C 0.80726(19) 0.16860(14) 0.78126(14) 0.0427(8) Uani 1 1 d . . . C11 C 0.85402(19) 0.19765(14) 0.75459(13) 0.0409(8) Uani 1 1 d . . . C12 C 0.84182(19) 0.25732(15) 0.75326(13) 0.0415(8) Uani 1 1 d . . . C13 C 0.89876(19) 0.28979(14) 0.75841(13) 0.0404(8) Uani 1 1 d . . . C14 C 0.89603(19) 0.34552(14) 0.76518(13) 0.0417(8) Uani 1 1 d . . . C15 C 0.83815(19) 0.36673(14) 0.77262(14) 0.0413(8) Uani 1 1 d . . . C16 C 0.83756(19) 0.41649(15) 0.80588(15) 0.0446(8) Uani 1 1 d . . . C17 C 0.78531(19) 0.40029(15) 0.83483(15) 0.0451(8) Uani 1 1 d . . . C18 C 0.78908(19) 0.41670(16) 0.89128(15) 0.0459(9) Uani 1 1 d . . . C19 C 0.77084(19) 0.36967(16) 0.92111(15) 0.0458(8) Uani 1 1 d . . . C20 C 0.72965(18) 0.32682(16) 0.89669(15) 0.0450(8) Uani 1 1 d . . . C21 C 0.72831(19) 0.28244(17) 0.92910(15) 0.0471(9) Uani 1 1 d . . . C22 C 0.71294(19) 0.23017(16) 0.90681(16) 0.0477(9) Uani 1 1 d . . . C23 C 0.7501(2) 0.19161(17) 0.94457(16) 0.0482(9) Uani 1 1 d . . . C24 C 0.7772(2) 0.14715(16) 0.92689(15) 0.0473(9) Uani 1 1 d . . . C25 C 0.7668(2) 0.13953(15) 0.87055(15) 0.0458(8) Uani 1 1 d . . . C26 C 0.82498(19) 0.11545(15) 0.86273(14) 0.0439(8) Uani 1 1 d . . . C27 C 0.8469(2) 0.13310(14) 0.82077(14) 0.0436(8) Uani 1 1 d . . . C28 C 0.91702(19) 0.14332(14) 0.82560(14) 0.0423(8) Uani 1 1 d . . . C29 C 0.92394(19) 0.18366(14) 0.79360(14) 0.0410(8) Uani 1 1 d . . . C30 C 0.97956(19) 0.22111(14) 0.80707(14) 0.0407(8) Uani 1 1 d . . . C31 C 0.96728(19) 0.27142(15) 0.78490(14) 0.0416(8) Uani 1 1 d . . . C32 C 1.00522(19) 0.31679(14) 0.81019(14) 0.0413(8) Uani 1 1 d . . . C33 C 0.96691(19) 0.36869(15) 0.78931(14) 0.0435(8) Uani 1 1 d . . . C34 C 0.9657(2) 0.40356(14) 0.83663(15) 0.0440(8) Uani 1 1 d . . . C35 C 0.90792(19) 0.42151(14) 0.84483(15) 0.0436(8) Uani 1 1 d . . . C36 C 0.9163(2) 0.43070(15) 0.90142(15) 0.0471(9) Uani 1 1 d . . . C37 C 0.8641(2) 0.42502(15) 0.92386(15) 0.0469(9) Uani 1 1 d . . . C38 C 0.8775(2) 0.39711(16) 0.97202(15) 0.0470(9) Uani 1 1 d . . . C39 C 0.81988(19) 0.36286(16) 0.97058(15) 0.0461(9) Uani 1 1 d . . . C40 C 0.8279(2) 0.31435(16) 0.99871(14) 0.0475(9) Uani 1 1 d . . . C41 C 0.7772(2) 0.27584(17) 0.98029(15) 0.0482(9) Uani 1 1 d . . . C42 C 0.7900(2) 0.22028(17) 0.98936(15) 0.0488(9) Uani 1 1 d . . . C43 C 0.8557(2) 0.20290(17) 1.01462(15) 0.0507(9) Uani 1 1 d . . . C44 C 0.8813(2) 0.15547(17) 0.99811(15) 0.0496(9) Uani 1 1 d . . . C45 C 0.8431(2) 0.12782(16) 0.95459(15) 0.0471(9) Uani 1 1 d . . . C46 C 0.8731(2) 0.09646(16) 0.91671(15) 0.0465(9) Uani 1 1 d . . . C47 C 0.94456(19) 0.11779(15) 0.92153(14) 0.0436(8) Uani 1 1 d . . . C48 C 0.97310(19) 0.12671(15) 0.87424(14) 0.0431(8) Uani 1 1 d . . . C49 C 1.01965(19) 0.17374(15) 0.89289(14) 0.0425(8) Uani 1 1 d . . . C50 C 1.02848(18) 0.21501(14) 0.85894(14) 0.0401(8) Uani 1 1 d . . . C51 C 1.05959(18) 0.26110(15) 0.88479(14) 0.0426(8) Uani 1 1 d . . . C52 C 1.04865(19) 0.31188(15) 0.85970(15) 0.0432(8) Uani 1 1 d . . . C53 C 1.05608(18) 0.35231(16) 0.90145(15) 0.0447(8) Uani 1 1 d . . . C54 C 1.0242(2) 0.40634(15) 0.88948(15) 0.0454(8) Uani 1 1 d . . . C55 C 0.98414(19) 0.41640(15) 0.92979(15) 0.0459(9) Uani 1 1 d . . . C56 C 0.9978(2) 0.39150(16) 0.97817(14) 0.0463(9) Uani 1 1 d . . . C57 C 0.9422(2) 0.37999(17) 0.99869(15) 0.0482(9) Uani 1 1 d . . . C58 C 0.9513(2) 0.32847(16) 1.02323(14) 0.0473(9) Uani 1 1 d . . . C59 C 0.8965(2) 0.29646(18) 1.02561(14) 0.0494(9) Uani 1 1 d . . . C60 C 0.9090(2) 0.24144(17) 1.03124(14) 0.0484(9) Uani 1 1 d . . . C61 C 0.9692(2) 0.21951(17) 1.02518(14) 0.0479(9) Uani 1 1 d . . . C62 C 0.9588(2) 0.16028(16) 1.01185(14) 0.0477(9) Uani 1 1 d . . . C63 C 0.9791(2) 0.14823(15) 0.96219(14) 0.0452(8) Uani 1 1 d . . . C64 C 1.02722(19) 0.18333(15) 0.94675(14) 0.0429(8) Uani 1 1 d . . . C65 C 1.04944(19) 0.23200(16) 0.97136(14) 0.0443(8) Uani 1 1 d . . . C66 C 1.07083(18) 0.26971(15) 0.94063(15) 0.0437(8) Uani 1 1 d . . . C67 C 1.06786(18) 0.32651(16) 0.94857(15) 0.0457(9) Uani 1 1 d . . . C68 C 1.0517(2) 0.34849(16) 0.99717(15) 0.0475(9) Uani 1 1 d . . . C69 C 1.01221(19) 0.30610(17) 1.01813(14) 0.0469(9) Uani 1 1 d . . . C70 C 1.01796(19) 0.25164(16) 1.01225(14) 0.0459(9) Uani 1 1 d . . . C71 C 0.6635(2) 0.25106(16) 0.71859(15) 0.0476(9) Uani 1 1 d . . . C72 C 0.6050(2) 0.21391(19) 0.71400(16) 0.0573(11) Uani 1 1 d . . . C73 C 0.8503(2) 0.17780(16) 0.69771(14) 0.0468(9) Uani 1 1 d . . . C74 C 0.8606(2) 0.11886(17) 0.68912(16) 0.0562(10) Uani 1 1 d . . . C75 C 0.8228(2) 0.46743(16) 0.77221(16) 0.0506(9) Uani 1 1 d . . . C76 C 0.7511(2) 0.47482(17) 0.73360(18) 0.0575(11) Uani 1 1 d . . . C77 C 0.7423(2) 0.46493(16) 0.89176(16) 0.0492(9) Uani 1 1 d . . . C78 C 0.7361(2) 0.48400(16) 0.94625(17) 0.0528(10) Uani 1 1 d . . . C79 C 0.9992(2) 0.39627(15) 0.74875(16) 0.0468(9) Uani 1 1 d . . . C80 C 0.9706(2) 0.38150(17) 0.69060(17) 0.0529(10) Uani 1 1 d . . . C81 C 0.8704(2) 0.03579(17) 0.92317(16) 0.0523(9) Uani 1 1 d . . . C82 C 0.8103(3) 0.01270(19) 0.9395(2) 0.0651(12) Uani 1 1 d . . . C83 C 1.0120(2) 0.07960(16) 0.85852(15) 0.0486(9) Uani 1 1 d . . . C84 C 1.0730(2) 0.05645(18) 0.90094(17) 0.0576(11) Uani 1 1 d . . . C85 C 1.0771(2) 0.44935(16) 0.88955(16) 0.0516(9) Uani 1 1 d . . . C86 C 1.0550(2) 0.50762(18) 0.8878(2) 0.0622(11) Uani 1 1 d . . . C87 C 0.9947(2) 0.12535(18) 1.06050(15) 0.0541(10) Uani 1 1 d . . . C88 C 1.0716(2) 0.13047(19) 1.08106(17) 0.0585(11) Uani 1 1 d . . . C89 C 1.1187(2) 0.36191(17) 1.04140(16) 0.0532(10) Uani 1 1 d . . . C90 C 1.1107(2) 0.39606(17) 1.08663(16) 0.0558(10) Uani 1 1 d . . . C91 C 1.2641(2) -0.2992(2) 0.69823(18) 0.0660(12) Uani 1 1 d . . . C92 C 1.1966(2) -0.3273(2) 0.67662(17) 0.0613(11) Uani 1 1 d . . . C93 C 1.1836(2) -0.35151(19) 0.62663(17) 0.0577(11) Uani 1 1 d . . . C94 C 1.2159(2) -0.33366(18) 0.58643(16) 0.0542(10) Uani 1 1 d . . . C95 C 1.2634(2) -0.28872(19) 0.59926(17) 0.0562(10) Uani 1 1 d . . . C96 C 1.2854(2) -0.2728(2) 0.65158(17) 0.0612(12) Uani 1 1 d . . . C97 C 1.3032(2) -0.2186(2) 0.66526(17) 0.0616(12) Uani 1 1 d . . . C98 C 1.2847(2) -0.2050(2) 0.71270(17) 0.0654(13) Uani 1 1 d . . . C99 C 1.2558(2) -0.2501(2) 0.73003(17) 0.0678(13) Uani 1 1 d . . . C100 C 1.2014(2) -0.2424(2) 0.74979(16) 0.0685(13) Uani 1 1 d . . . C101 C 1.1444(2) -0.2817(2) 0.74296(16) 0.0655(13) Uani 1 1 d . . . C102 C 1.1413(2) -0.3205(2) 0.69741(17) 0.0614(11) Uani 1 1 d . . . C103 C 1.0771(2) -0.33770(19) 0.66761(17) 0.0583(11) Uani 1 1 d . . . C104 C 1.0674(2) -0.36745(18) 0.61998(17) 0.0563(10) Uani 1 1 d . . . C105 C 1.1222(2) -0.37405(17) 0.60057(17) 0.0553(10) Uani 1 1 d . . . C106 C 1.1141(2) -0.37945(17) 0.54071(17) 0.0537(10) Uani 1 1 d . . . C107 C 1.1756(2) -0.34541(17) 0.53721(16) 0.0523(10) Uani 1 1 d . . . C108 C 1.1758(2) -0.31222(17) 0.48899(16) 0.0517(9) Uani 1 1 d . . . C109 C 1.2101(2) -0.25886(17) 0.50742(16) 0.0508(9) Uani 1 1 d . . . C110 C 1.2581(2) -0.25044(19) 0.55781(16) 0.0541(10) Uani 1 1 d . . . C111 C 1.2744(2) -0.1968(2) 0.57156(17) 0.0572(11) Uani 1 1 d . . . C112 C 1.2992(2) -0.1815(2) 0.62666(18) 0.0615(12) Uani 1 1 d . . . C113 C 1.2768(2) -0.1281(2) 0.63205(18) 0.0628(12) Uani 1 1 d . . . C114 C 1.2577(2) -0.1139(2) 0.67700(19) 0.0662(13) Uani 1 1 d . . . C115 C 1.2626(2) -0.1533(2) 0.71830(17) 0.0663(13) Uani 1 1 d . . . C116 C 1.2081(2) -0.1454(2) 0.74063(17) 0.0691(14) Uani 1 1 d . . . C117 C 1.1759(2) -0.1894(2) 0.75245(16) 0.0625(12) Uani 1 1 d . . . C118 C 1.1029(2) -0.1935(2) 0.73944(16) 0.0615(12) Uani 1 1 d . . . C119 C 1.0822(2) -0.2445(2) 0.72799(15) 0.0585(11) Uani 1 1 d . . . C120 C 1.0190(2) -0.25804(19) 0.68953(16) 0.0557(10) Uani 1 1 d . . . C121 C 1.0158(2) -0.30657(19) 0.66386(17) 0.0567(10) Uani 1 1 d . . . C122 C 0.9707(2) -0.31646(18) 0.61203(17) 0.0535(10) Uani 1 1 d . . . C123 C 0.9933(2) -0.36441(18) 0.58582(17) 0.0555(10) Uani 1 1 d . . . C124 C 0.9931(2) -0.34977(16) 0.52897(16) 0.0517(9) Uani 1 1 d . . . C125 C 1.0482(2) -0.35409(16) 0.51171(16) 0.0518(9) Uani 1 1 d . . . C126 C 1.0457(2) -0.31569(16) 0.46881(15) 0.0504(9) Uani 1 1 d . . . C127 C 1.1029(2) -0.29382(17) 0.46037(15) 0.0497(9) Uani 1 1 d . . . C128 C 1.1030(2) -0.23851(17) 0.45182(14) 0.0479(9) Uani 1 1 d . . . C129 C 1.1693(2) -0.21765(17) 0.48093(15) 0.0506(9) Uani 1 1 d . . . C130 C 1.1763(2) -0.16413(17) 0.50044(16) 0.0516(9) Uani 1 1 d . . . C131 C 1.2344(2) -0.15404(19) 0.54337(17) 0.0585(11) Uani 1 1 d . . . C132 C 1.2355(2) -0.11120(19) 0.58068(18) 0.0599(11) Uani 1 1 d . . . C133 C 1.1783(2) -0.08247(18) 0.57699(17) 0.0568(10) Uani 1 1 d . . . C134 C 1.1606(2) -0.06584(19) 0.62443(18) 0.0587(11) Uani 1 1 d . . . C135 C 1.1996(2) -0.0812(2) 0.67287(18) 0.0641(12) Uani 1 1 d . . . C136 C 1.1721(2) -0.0921(2) 0.72079(18) 0.0665(12) Uani 1 1 d . . . C137 C 1.0965(2) -0.1029(2) 0.69969(16) 0.0594(11) Uani 1 1 d . . . C138 C 1.0584(2) -0.1463(2) 0.72138(16) 0.0584(11) Uani 1 1 d . . . C139 C 1.0020(2) -0.16239(18) 0.67229(15) 0.0527(10) Uani 1 1 d . . . C140 C 0.9786(2) -0.21453(18) 0.66082(16) 0.0517(10) Uani 1 1 d . . . C141 C 0.9396(2) -0.22367(17) 0.60765(16) 0.0505(9) Uani 1 1 d . . . C142 C 0.9351(2) -0.27555(17) 0.58407(16) 0.0517(10) Uani 1 1 d . . . C143 C 0.9234(2) -0.26821(16) 0.52681(16) 0.0488(9) Uani 1 1 d . . . C144 C 0.9412(2) -0.31095(17) 0.49266(16) 0.0518(9) Uani 1 1 d . . . C145 C 0.9846(2) -0.28560(16) 0.46087(15) 0.0490(9) Uani 1 1 d . . . C146 C 0.9839(2) -0.23267(17) 0.45008(15) 0.0498(9) Uani 1 1 d . . . C147 C 1.0460(2) -0.20822(16) 0.44717(15) 0.0488(9) Uani 1 1 d . . . C148 C 1.0518(2) -0.15662(16) 0.47188(15) 0.0489(9) Uani 1 1 d . . . C149 C 1.1158(2) -0.13328(17) 0.49667(15) 0.0506(9) Uani 1 1 d . . . C150 C 1.1167(2) -0.09448(17) 0.53514(17) 0.0541(10) Uani 1 1 d . . . C151 C 1.0603(2) -0.08616(17) 0.55540(15) 0.0515(9) Uani 1 1 d . . . C152 C 1.0836(2) -0.05904(18) 0.60989(16) 0.0547(10) Uani 1 1 d . . . C153 C 1.0592(2) -0.09135(18) 0.64936(16) 0.0540(10) Uani 1 1 d . . . C154 C 1.0005(2) -0.12643(17) 0.63133(16) 0.0512(9) Uani 1 1 d . . . C155 C 0.9689(2) -0.13810(17) 0.57711(15) 0.0488(9) Uani 1 1 d . . . C156 C 0.9345(2) -0.18608(16) 0.56666(15) 0.0479(9) Uani 1 1 d . . . C157 C 0.9235(2) -0.21526(17) 0.51674(15) 0.0486(9) Uani 1 1 d . . . C158 C 0.9426(2) -0.19165(16) 0.47024(15) 0.0489(9) Uani 1 1 d . . . C159 C 0.9958(2) -0.14780(16) 0.49117(15) 0.0488(9) Uani 1 1 d . . . C160 C 1.0018(2) -0.11801(16) 0.53760(15) 0.0484(9) Uani 1 1 d . . . C161 C 1.3179(3) -0.3403(3) 0.72910(19) 0.0821(17) Uani 1 1 d . . . C162 C 1.3854(3) -0.3183(3) 0.7626(2) 0.096(2) Uani 1 1 d . . . C163 C 1.1471(3) -0.3137(3) 0.7940(2) 0.092(2) Uani 1 1 d . . . C164 C 1.1482(3) -0.2815(4) 0.8418(2) 0.090(3) Uani 0.862(5) 1 d P . . C165 C 1.1123(18) -0.3444(14) 0.8161(14) 0.060(8) Uani 0.138(5) 1 d PU . . C166 C 1.1153(2) -0.43801(18) 0.52309(19) 0.0598(11) Uani 1 1 d . . . C167 C 1.1820(3) -0.4683(2) 0.5417(2) 0.0680(12) Uani 1 1 d . . . C168 C 1.2129(2) -0.34199(17) 0.45367(17) 0.0543(10) Uani 1 1 d . . . C169 C 1.2260(2) -0.31295(18) 0.40684(17) 0.0571(10) Uani 1 1 d . . . C170 C 0.9494(2) -0.41434(19) 0.5890(2) 0.0637(12) Uani 1 1 d . . . C171 C 0.9729(3) -0.4489(2) 0.6394(3) 0.0810(15) Uani 1 1 d . . . C172 C 1.1910(3) -0.0469(3) 0.7638(2) 0.0801(16) Uani 1 1 d . . . C173 C 1.2584(4) -0.0177(3) 0.7701(3) 0.095(2) Uani 1 1 d . . . C174 C 1.0290(2) -0.1290(2) 0.76713(16) 0.0618(11) Uani 1 1 d . . . C175 C 0.9802(3) -0.0825(2) 0.75808(19) 0.0754(15) Uani 1 1 d . . . C176 C 0.8752(2) -0.33813(18) 0.45805(18) 0.0555(10) Uani 1 1 d . . . C177 C 0.8820(3) -0.3739(2) 0.41197(19) 0.0640(12) Uani 1 1 d . . . C178 C 1.0626(3) -0.00094(19) 0.60777(18) 0.0628(11) Uani 1 1 d . . . C179 C 0.9873(3) 0.01117(18) 0.59788(19) 0.0634(11) Uani 1 1 d . . . C180 C 0.8830(2) -0.17000(17) 0.42413(16) 0.0545(10) Uani 1 1 d . . . C181 C 0.8334(2) -0.1332(2) 0.44038(17) 0.0604(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F1 0.0491(13) 0.0737(15) 0.0372(10) -0.0051(10) 0.0067(9) -0.0011(11) F2 0.0521(14) 0.0613(15) 0.0540(13) -0.0056(11) -0.0021(11) 0.0076(11) F3 0.0647(16) 0.0698(17) 0.0613(15) -0.0059(12) -0.0013(12) -0.0166(13) F4 0.0457(14) 0.0860(18) 0.0546(14) -0.0102(12) -0.0046(11) -0.0042(12) F5 0.0508(15) 0.134(3) 0.0576(15) -0.0211(16) 0.0184(12) -0.0244(16) F6 0.0561(14) 0.0623(14) 0.0391(11) -0.0055(10) 0.0040(10) 0.0058(11) F7 0.0647(15) 0.0584(14) 0.0464(12) -0.0067(10) 0.0225(11) -0.0071(11) F8 0.0880(19) 0.0626(15) 0.0452(12) -0.0140(11) 0.0165(12) 0.0030(13) F9 0.085(2) 0.0680(17) 0.0622(15) -0.0164(13) 0.0035(14) 0.0262(15) F10 0.114(2) 0.0515(14) 0.0644(15) -0.0106(12) 0.0316(16) -0.0208(15) F11 0.0625(15) 0.0440(12) 0.0540(12) -0.0061(10) 0.0114(11) 0.0004(11) F12 0.0608(15) 0.0540(13) 0.0545(13) 0.0030(10) 0.0180(11) 0.0042(11) F13 0.0684(17) 0.0642(15) 0.0547(14) -0.0079(12) -0.0059(12) 0.0100(13) F14 0.0533(15) 0.0781(17) 0.0668(15) 0.0021(13) 0.0098(12) 0.0137(13) F15 0.0736(18) 0.0594(15) 0.0667(15) 0.0117(12) 0.0032(13) 0.0125(13) F16 0.0710(17) 0.0560(14) 0.0585(13) 0.0037(11) 0.0224(12) 0.0127(12) F17 0.0448(14) 0.0765(17) 0.0751(16) -0.0257(13) 0.0004(12) 0.0095(12) F18 0.0671(16) 0.0582(14) 0.0666(15) -0.0111(12) 0.0218(13) 0.0119(12) F19 0.0677(17) 0.0806(18) 0.0566(14) -0.0235(13) 0.0024(13) 0.0125(14) F20 0.119(3) 0.0561(16) 0.111(2) -0.0001(15) 0.079(2) 0.0041(16) F21 0.0582(14) 0.0424(12) 0.0588(13) 0.0015(10) 0.0194(11) -0.0017(10) F22 0.0501(14) 0.0585(14) 0.0618(13) 0.0044(11) 0.0198(11) -0.0021(11) F23 0.0609(16) 0.0696(15) 0.0493(12) 0.0067(11) 0.0134(11) 0.0019(12) F24 0.0835(18) 0.0632(15) 0.0603(14) 0.0052(11) 0.0365(14) -0.0039(13) F25 0.0794(17) 0.0513(14) 0.0578(13) -0.0054(11) 0.0278(13) -0.0045(12) F26 0.0605(15) 0.0581(14) 0.0650(15) 0.0177(12) 0.0089(12) 0.0000(12) F27 0.0745(17) 0.0490(13) 0.0587(14) 0.0021(11) 0.0226(12) -0.0051(12) F28 0.0770(19) 0.0546(15) 0.104(2) 0.0125(14) 0.0415(17) -0.0088(13) F29 0.0545(17) 0.0683(17) 0.124(3) 0.0119(17) 0.0289(17) -0.0074(14) F30 0.114(3) 0.0742(18) 0.092(2) 0.0116(15) 0.065(2) -0.0087(17) F31 0.0565(14) 0.0592(14) 0.0501(12) 0.0035(10) 0.0200(11) 0.0067(11) F32 0.0553(15) 0.0499(13) 0.0854(17) -0.0095(12) 0.0228(13) -0.0045(11) F33 0.0710(17) 0.0614(15) 0.0760(17) 0.0050(13) 0.0221(14) 0.0194(13) F34 0.0570(16) 0.0764(18) 0.0817(18) -0.0067(14) -0.0018(14) 0.0121(14) F35 0.095(2) 0.102(2) 0.0754(18) 0.0423(17) 0.0393(17) 0.0418(18) F36 0.0429(13) 0.0659(15) 0.0631(14) -0.0114(11) 0.0042(11) -0.0096(11) F37 0.0513(14) 0.0548(13) 0.0668(14) -0.0046(11) 0.0207(11) -0.0079(11) F38 0.0651(18) 0.0488(14) 0.105(2) -0.0015(14) 0.0023(16) -0.0014(12) F39 0.0657(18) 0.0528(15) 0.115(2) -0.0090(14) 0.0261(16) -0.0145(13) F40 0.0764(19) 0.0611(16) 0.108(2) -0.0334(15) 0.0338(17) -0.0110(14) F41 0.0745(18) 0.106(2) 0.0471(13) 0.0200(13) 0.0254(12) 0.0209(16) F42 0.0704(17) 0.0629(16) 0.0611(14) 0.0168(12) 0.0072(12) -0.0021(13) F43 0.0661(17) 0.0914(19) 0.0493(13) 0.0185(13) 0.0095(12) 0.0149(14) F44 0.0724(19) 0.081(2) 0.0815(19) 0.0070(16) -0.0193(15) -0.0024(16) F45 0.0563(16) 0.143(3) 0.0528(14) 0.0220(16) 0.0168(12) 0.0197(17) F46 0.0544(15) 0.0584(15) 0.0826(18) -0.0098(13) -0.0149(13) 0.0114(12) F47 0.0477(14) 0.098(2) 0.0561(14) -0.0147(13) 0.0112(11) -0.0148(13) F48 0.0567(15) 0.0748(17) 0.0514(13) -0.0082(12) -0.0077(11) -0.0051(13) F49 0.0620(16) 0.0618(16) 0.0665(15) -0.0056(12) 0.0060(12) 0.0056(12) F50 0.0670(17) 0.0893(19) 0.0505(13) -0.0130(13) 0.0152(12) -0.0139(14) F51 0.075(2) 0.129(3) 0.083(2) 0.0370(19) 0.0264(17) 0.0354(19) F52 0.087(2) 0.153(3) 0.089(2) 0.007(2) 0.0168(18) 0.068(2) F53 0.078(2) 0.137(3) 0.0684(19) 0.0162(19) 0.0104(16) 0.018(2) F54 0.066(2) 0.276(6) 0.079(2) 0.067(3) 0.0187(18) 0.008(3) F55 0.075(2) 0.213(5) 0.0715(19) 0.019(2) 0.0171(17) 0.061(3) F56 0.173(4) 0.252(6) 0.087(2) 0.091(3) 0.079(3) 0.155(4) F57 0.140(4) 0.139(4) 0.069(2) 0.022(2) 0.046(3) 0.006(3) F58 0.094(3) 0.143(4) 0.0502(18) 0.0111(19) 0.0242(18) 0.043(2) F58A 0.055(10) 0.032(8) 0.052(8) 0.011(6) 0.025(7) 0.028(7) F59 0.134(4) 0.210(6) 0.048(2) 0.040(3) 0.039(2) 0.097(4) F59A 0.042(10) 0.082(13) 0.080(12) 0.033(10) 0.049(9) 0.027(9) F60 0.108(4) 0.240(7) 0.047(2) -0.011(3) 0.022(2) 0.016(4) F60A 0.107(16) 0.076(13) 0.019(8) 0.004(8) 0.026(9) -0.003(11) F61 0.0717(17) 0.0579(14) 0.0675(15) -0.0052(12) 0.0254(13) -0.0014(12) F62 0.0788(19) 0.0614(16) 0.093(2) 0.0108(14) 0.0446(16) -0.0007(13) F63 0.0666(17) 0.0719(17) 0.092(2) 0.0045(14) 0.0360(15) 0.0086(14) F64 0.086(2) 0.0599(17) 0.122(3) 0.0081(16) 0.0445(19) 0.0085(15) F65 0.103(2) 0.119(3) 0.0690(18) 0.0165(17) 0.0309(17) 0.049(2) F66 0.0560(15) 0.0750(16) 0.0507(12) 0.0037(11) 0.0183(11) 0.0152(12) F67 0.0705(16) 0.0611(15) 0.0549(13) -0.0051(11) 0.0242(12) -0.0083(12) F68 0.0623(16) 0.0679(15) 0.0545(13) 0.0063(11) 0.0176(12) 0.0070(12) F69 0.0765(18) 0.0725(16) 0.0599(14) -0.0103(12) 0.0338(13) 0.0007(13) F70 0.0760(18) 0.0729(17) 0.0700(16) -0.0144(13) 0.0396(14) -0.0202(14) F71 0.0586(16) 0.0748(17) 0.0882(19) 0.0141(14) 0.0333(14) -0.0044(13) F72 0.0768(19) 0.0625(16) 0.0895(19) 0.0015(14) 0.0372(16) -0.0090(14) F73 0.080(2) 0.086(2) 0.121(3) 0.0394(19) 0.041(2) 0.0162(17) F74 0.102(2) 0.098(2) 0.078(2) 0.0280(18) 0.0409(18) 0.0005(19) F75 0.092(2) 0.078(2) 0.123(3) 0.0366(18) 0.053(2) -0.0052(17) F76 0.083(2) 0.146(3) 0.0552(16) -0.0343(18) 0.0179(15) -0.007(2) F77 0.095(3) 0.125(3) 0.089(2) -0.058(2) -0.0061(19) 0.024(2) F78 0.067(2) 0.149(3) 0.098(2) -0.049(2) 0.0171(18) -0.019(2) F79 0.171(4) 0.113(3) 0.091(3) -0.043(2) 0.044(3) -0.054(3) F80 0.102(3) 0.161(4) 0.092(2) -0.071(2) 0.019(2) -0.029(3) F81 0.0665(17) 0.110(2) 0.0440(12) -0.0120(13) 0.0155(12) 0.0054(15) F82 0.0631(16) 0.094(2) 0.0558(14) -0.0015(13) 0.0272(12) 0.0064(14) F83 0.0813(19) 0.102(2) 0.0574(15) -0.0014(14) 0.0335(14) 0.0236(16) F84 0.171(4) 0.104(3) 0.126(3) 0.031(2) 0.104(3) 0.052(3) F85 0.095(2) 0.182(4) 0.0551(17) -0.013(2) 0.0065(17) 0.069(3) F86 0.0592(15) 0.0670(16) 0.0744(16) -0.0006(13) 0.0272(13) -0.0144(12) F87 0.0523(15) 0.0662(16) 0.0698(15) -0.0003(12) 0.0054(12) -0.0054(12) F88 0.083(2) 0.098(2) 0.0600(15) -0.0092(14) 0.0230(14) -0.0239(16) F89 0.0695(18) 0.090(2) 0.0788(18) -0.0218(15) 0.0151(15) -0.0255(16) F90 0.0734(19) 0.0759(18) 0.0826(18) -0.0178(15) 0.0202(15) -0.0003(16) F91 0.083(2) 0.086(2) 0.0805(19) -0.0350(16) 0.0105(16) -0.0028(16) F92 0.103(2) 0.0630(16) 0.094(2) -0.0067(15) 0.0530(18) -0.0114(15) F93 0.089(2) 0.0669(18) 0.087(2) 0.0005(14) 0.0313(17) 0.0054(15) F94 0.094(2) 0.085(2) 0.111(2) 0.0293(18) 0.057(2) 0.0231(17) F95 0.080(2) 0.089(2) 0.087(2) -0.0222(17) 0.0019(16) 0.0101(17) F96 0.0616(15) 0.0622(14) 0.0488(12) 0.0055(11) 0.0146(11) -0.0035(12) F97 0.0665(17) 0.0690(16) 0.0582(14) 0.0035(12) -0.0004(12) -0.0147(13) F98 0.0630(17) 0.099(2) 0.0734(17) -0.0150(16) 0.0153(14) 0.0100(16) F99 0.0662(17) 0.089(2) 0.0634(15) 0.0165(14) 0.0078(13) 0.0102(15) F100 0.0591(17) 0.127(3) 0.088(2) 0.0376(19) 0.0304(15) 0.0115(17) C1 0.039(2) 0.048(2) 0.0401(18) -0.0058(15) 0.0056(15) -0.0034(16) C2 0.039(2) 0.049(2) 0.0324(16) -0.0023(14) 0.0034(14) -0.0011(16) C3 0.0363(19) 0.047(2) 0.0373(17) -0.0025(15) 0.0026(14) 0.0021(16) C4 0.0360(19) 0.051(2) 0.0394(17) -0.0027(15) 0.0051(15) 0.0037(16) C5 0.0330(19) 0.051(2) 0.0455(19) -0.0053(16) 0.0054(15) 0.0008(16) C6 0.0299(19) 0.054(2) 0.0437(19) -0.0037(16) 0.0044(15) -0.0014(16) C7 0.0301(19) 0.057(2) 0.0471(19) -0.0072(17) 0.0062(15) -0.0041(16) C8 0.039(2) 0.051(2) 0.049(2) -0.0050(17) 0.0080(16) -0.0077(17) C9 0.038(2) 0.048(2) 0.0398(18) -0.0074(15) 0.0043(15) -0.0071(16) C10 0.043(2) 0.0419(19) 0.0403(18) -0.0050(15) 0.0082(15) -0.0069(16) C11 0.040(2) 0.046(2) 0.0351(16) -0.0033(14) 0.0079(15) -0.0037(16) C12 0.042(2) 0.046(2) 0.0329(16) -0.0029(14) 0.0060(15) -0.0029(16) C13 0.042(2) 0.046(2) 0.0327(16) -0.0019(14) 0.0093(14) -0.0007(16) C14 0.043(2) 0.043(2) 0.0356(17) 0.0017(14) 0.0066(15) -0.0032(16) C15 0.040(2) 0.0421(19) 0.0380(17) -0.0009(14) 0.0054(15) 0.0013(16) C16 0.037(2) 0.045(2) 0.0477(19) -0.0051(16) 0.0074(16) 0.0007(16) C17 0.039(2) 0.047(2) 0.0464(19) -0.0053(16) 0.0073(16) 0.0028(16) C18 0.039(2) 0.050(2) 0.0454(19) -0.0091(16) 0.0080(16) 0.0025(17) C19 0.039(2) 0.051(2) 0.0472(19) -0.0085(16) 0.0116(16) 0.0033(17) C20 0.0307(19) 0.056(2) 0.0469(19) -0.0086(17) 0.0083(15) 0.0022(16) C21 0.034(2) 0.063(2) 0.0449(19) -0.0083(17) 0.0114(16) 0.0013(17) C22 0.036(2) 0.058(2) 0.051(2) -0.0021(18) 0.0145(16) -0.0042(17) C23 0.040(2) 0.059(2) 0.049(2) 0.0003(17) 0.0176(17) -0.0057(18) C24 0.039(2) 0.057(2) 0.0464(19) 0.0026(17) 0.0128(16) -0.0113(18) C25 0.041(2) 0.047(2) 0.049(2) -0.0032(16) 0.0120(16) -0.0107(17) C26 0.043(2) 0.045(2) 0.0425(18) -0.0018(15) 0.0095(16) -0.0066(16) C27 0.047(2) 0.0403(19) 0.0429(18) -0.0056(15) 0.0113(16) -0.0059(16) C28 0.044(2) 0.0422(19) 0.0388(17) -0.0049(15) 0.0083(15) -0.0002(16) C29 0.043(2) 0.0396(19) 0.0399(17) -0.0021(14) 0.0110(15) 0.0015(16) C30 0.042(2) 0.0427(19) 0.0382(17) -0.0010(14) 0.0128(15) 0.0002(16) C31 0.040(2) 0.049(2) 0.0387(17) -0.0029(15) 0.0151(15) -0.0006(16) C32 0.038(2) 0.0420(19) 0.0445(18) -0.0012(15) 0.0130(15) -0.0015(15) C33 0.042(2) 0.045(2) 0.0426(18) -0.0007(15) 0.0102(16) -0.0022(16) C34 0.045(2) 0.0400(19) 0.0459(19) -0.0024(15) 0.0107(16) -0.0034(16) C35 0.042(2) 0.0387(19) 0.0468(19) -0.0042(15) 0.0070(16) -0.0031(16) C36 0.046(2) 0.041(2) 0.051(2) -0.0118(16) 0.0086(17) -0.0015(17) C37 0.044(2) 0.045(2) 0.049(2) -0.0143(16) 0.0089(17) 0.0010(17) C38 0.045(2) 0.051(2) 0.0431(19) -0.0143(16) 0.0090(16) -0.0002(17) C39 0.038(2) 0.057(2) 0.0430(18) -0.0116(17) 0.0113(16) -0.0003(17) C40 0.045(2) 0.060(2) 0.0391(18) -0.0083(17) 0.0142(16) 0.0016(18) C41 0.043(2) 0.064(3) 0.0404(18) -0.0039(17) 0.0163(16) -0.0003(19) C42 0.044(2) 0.066(3) 0.0398(18) -0.0012(17) 0.0175(16) -0.0021(19) C43 0.049(2) 0.067(3) 0.0374(18) 0.0025(17) 0.0151(17) -0.003(2) C44 0.048(2) 0.058(2) 0.044(2) 0.0075(17) 0.0155(17) -0.0016(19) C45 0.046(2) 0.052(2) 0.0448(19) 0.0075(16) 0.0150(17) -0.0041(18) C46 0.041(2) 0.051(2) 0.047(2) 0.0058(16) 0.0114(16) -0.0044(17) C47 0.041(2) 0.045(2) 0.0431(18) 0.0070(15) 0.0096(16) 0.0006(16) C48 0.044(2) 0.043(2) 0.0421(18) 0.0034(15) 0.0120(16) 0.0004(16) C49 0.0364(19) 0.048(2) 0.0421(18) -0.0001(15) 0.0101(15) 0.0002(16) C50 0.0348(19) 0.045(2) 0.0418(18) -0.0001(15) 0.0127(15) -0.0008(15) C51 0.0330(19) 0.052(2) 0.0431(18) -0.0022(16) 0.0113(15) -0.0010(16) C52 0.0350(19) 0.050(2) 0.0466(19) -0.0052(16) 0.0146(16) -0.0032(16) C53 0.0311(19) 0.052(2) 0.049(2) -0.0076(16) 0.0083(15) -0.0049(16) C54 0.044(2) 0.045(2) 0.0440(19) -0.0093(16) 0.0082(16) -0.0053(17) C55 0.035(2) 0.047(2) 0.052(2) -0.0131(17) 0.0076(16) -0.0040(16) C56 0.041(2) 0.052(2) 0.0425(18) -0.0134(16) 0.0064(16) -0.0055(17) C57 0.040(2) 0.060(2) 0.0413(18) -0.0174(17) 0.0073(16) -0.0020(18) C58 0.041(2) 0.060(2) 0.0361(17) -0.0080(16) 0.0052(15) -0.0020(18) C59 0.043(2) 0.072(3) 0.0342(17) -0.0075(17) 0.0117(16) -0.0021(19) C60 0.047(2) 0.062(2) 0.0357(17) -0.0015(16) 0.0106(16) 0.0010(19) C61 0.043(2) 0.064(2) 0.0339(17) 0.0011(16) 0.0070(15) 0.0010(18) C62 0.047(2) 0.058(2) 0.0388(18) 0.0047(16) 0.0132(16) 0.0009(18) C63 0.042(2) 0.051(2) 0.0407(18) 0.0088(16) 0.0100(16) 0.0043(17) C64 0.038(2) 0.049(2) 0.0403(18) 0.0042(15) 0.0088(15) 0.0023(16) C65 0.0340(19) 0.059(2) 0.0359(17) 0.0018(16) 0.0029(14) 0.0021(17) C66 0.0294(18) 0.053(2) 0.0451(19) -0.0037(16) 0.0053(15) -0.0004(16) C67 0.0280(18) 0.057(2) 0.048(2) -0.0075(17) 0.0047(15) -0.0035(16) C68 0.039(2) 0.055(2) 0.0459(19) -0.0087(17) 0.0076(16) -0.0057(17) C69 0.039(2) 0.065(3) 0.0340(17) -0.0045(16) 0.0050(15) -0.0006(18) C70 0.037(2) 0.058(2) 0.0366(17) 0.0001(16) 0.0018(15) -0.0009(17) C71 0.043(2) 0.054(2) 0.0410(19) -0.0059(16) 0.0044(16) 0.0008(18) C72 0.050(2) 0.072(3) 0.047(2) -0.012(2) 0.0091(19) -0.004(2) C73 0.048(2) 0.051(2) 0.0391(18) -0.0030(16) 0.0086(16) -0.0021(18) C74 0.067(3) 0.052(2) 0.044(2) -0.0056(18) 0.008(2) 0.003(2) C75 0.052(2) 0.047(2) 0.051(2) -0.0057(17) 0.0121(18) 0.0016(18) C76 0.059(3) 0.049(2) 0.058(2) -0.0017(19) 0.007(2) 0.009(2) C77 0.039(2) 0.052(2) 0.052(2) -0.0092(18) 0.0071(17) -0.0008(17) C78 0.055(3) 0.046(2) 0.059(2) -0.0030(18) 0.018(2) 0.0011(19) C79 0.042(2) 0.043(2) 0.057(2) 0.0019(17) 0.0171(17) 0.0015(17) C80 0.058(3) 0.051(2) 0.055(2) 0.0017(18) 0.024(2) -0.0029(19) C81 0.049(2) 0.056(2) 0.051(2) 0.0075(18) 0.0124(18) -0.0029(19) C82 0.068(3) 0.057(3) 0.078(3) 0.009(2) 0.034(3) -0.004(2) C83 0.052(2) 0.046(2) 0.049(2) 0.0030(17) 0.0173(18) -0.0019(18) C84 0.060(3) 0.059(3) 0.055(2) 0.009(2) 0.019(2) 0.010(2) C85 0.047(2) 0.053(2) 0.053(2) -0.0074(18) 0.0108(18) -0.0044(18) C86 0.051(3) 0.052(2) 0.081(3) -0.013(2) 0.013(2) -0.010(2) C87 0.054(2) 0.069(3) 0.0404(19) 0.0080(18) 0.0159(18) 0.007(2) C88 0.058(3) 0.065(3) 0.048(2) 0.008(2) 0.0080(19) 0.006(2) C89 0.047(2) 0.060(3) 0.051(2) -0.0045(18) 0.0117(18) -0.0052(19) C90 0.061(3) 0.054(3) 0.049(2) -0.0043(18) 0.011(2) -0.007(2) C91 0.046(3) 0.102(4) 0.050(2) 0.004(2) 0.0138(19) 0.016(2) C92 0.055(3) 0.083(3) 0.049(2) 0.010(2) 0.0183(19) 0.014(2) C93 0.052(3) 0.073(3) 0.051(2) 0.009(2) 0.0201(19) 0.014(2) C94 0.045(2) 0.070(3) 0.051(2) -0.0003(19) 0.0180(18) 0.011(2) C95 0.042(2) 0.079(3) 0.051(2) -0.005(2) 0.0176(18) 0.006(2) C96 0.038(2) 0.095(4) 0.050(2) -0.003(2) 0.0127(18) 0.013(2) C97 0.041(2) 0.093(4) 0.050(2) -0.013(2) 0.0115(18) 0.003(2) C98 0.044(2) 0.104(4) 0.044(2) -0.014(2) 0.0068(18) 0.007(2) C99 0.044(2) 0.114(4) 0.041(2) -0.004(2) 0.0056(18) 0.012(3) C100 0.057(3) 0.108(4) 0.037(2) -0.001(2) 0.0085(19) 0.016(3) C101 0.056(3) 0.102(4) 0.041(2) 0.012(2) 0.0183(19) 0.022(3) C102 0.057(3) 0.081(3) 0.049(2) 0.012(2) 0.019(2) 0.019(2) C103 0.059(3) 0.071(3) 0.051(2) 0.017(2) 0.026(2) 0.014(2) C104 0.060(3) 0.059(2) 0.055(2) 0.0129(19) 0.025(2) 0.007(2) C105 0.056(3) 0.058(2) 0.055(2) 0.0074(19) 0.021(2) 0.008(2) C106 0.052(2) 0.059(2) 0.054(2) 0.0077(19) 0.0218(19) 0.0042(19) C107 0.047(2) 0.064(3) 0.051(2) 0.0012(18) 0.0206(18) 0.0064(19) C108 0.051(2) 0.060(2) 0.048(2) -0.0005(18) 0.0212(18) -0.0012(19) C109 0.047(2) 0.063(3) 0.047(2) -0.0050(18) 0.0212(18) -0.0034(19) C110 0.039(2) 0.078(3) 0.049(2) -0.011(2) 0.0168(17) -0.001(2) C111 0.040(2) 0.080(3) 0.053(2) -0.008(2) 0.0176(18) -0.007(2) C112 0.036(2) 0.090(3) 0.057(2) -0.015(2) 0.0106(18) -0.005(2) C113 0.039(2) 0.091(3) 0.058(2) -0.021(2) 0.0140(19) -0.013(2) C114 0.040(2) 0.095(4) 0.062(3) -0.028(2) 0.011(2) -0.012(2) C115 0.043(2) 0.106(4) 0.045(2) -0.021(2) 0.0039(18) -0.001(2) C116 0.054(3) 0.106(4) 0.042(2) -0.019(2) 0.0048(19) 0.007(3) C117 0.051(3) 0.097(4) 0.0378(19) -0.005(2) 0.0112(18) 0.013(3) C118 0.059(3) 0.090(4) 0.0385(19) 0.000(2) 0.0188(19) 0.015(2) C119 0.053(3) 0.089(3) 0.0386(19) 0.005(2) 0.0209(18) 0.014(2) C120 0.050(2) 0.076(3) 0.047(2) 0.013(2) 0.0240(19) 0.011(2) C121 0.055(3) 0.069(3) 0.052(2) 0.012(2) 0.023(2) 0.008(2) C122 0.047(2) 0.064(3) 0.056(2) 0.0125(19) 0.0251(19) 0.0032(19) C123 0.055(3) 0.059(2) 0.057(2) 0.0108(19) 0.023(2) 0.003(2) C124 0.052(2) 0.052(2) 0.053(2) -0.0008(18) 0.0173(19) -0.0040(19) C125 0.055(2) 0.050(2) 0.052(2) -0.0022(17) 0.0186(19) -0.0072(19) C126 0.054(2) 0.054(2) 0.0433(19) -0.0038(17) 0.0136(17) -0.0059(19) C127 0.052(2) 0.057(2) 0.0411(19) -0.0040(17) 0.0152(17) -0.0052(19) C128 0.045(2) 0.062(2) 0.0385(18) -0.0022(16) 0.0152(16) -0.0048(19) C129 0.050(2) 0.065(3) 0.0427(19) -0.0053(18) 0.0213(17) -0.008(2) C130 0.051(2) 0.062(2) 0.047(2) -0.0021(18) 0.0215(18) -0.008(2) C131 0.050(2) 0.076(3) 0.055(2) -0.012(2) 0.024(2) -0.018(2) C132 0.049(3) 0.073(3) 0.061(2) -0.010(2) 0.021(2) -0.015(2) C133 0.052(3) 0.067(3) 0.054(2) -0.0101(19) 0.0185(19) -0.015(2) C134 0.052(2) 0.066(3) 0.060(2) -0.017(2) 0.020(2) -0.013(2) C135 0.053(3) 0.081(3) 0.058(2) -0.023(2) 0.015(2) -0.013(2) C136 0.054(3) 0.092(4) 0.052(2) -0.020(2) 0.012(2) -0.002(2) C137 0.054(3) 0.080(3) 0.044(2) -0.015(2) 0.0139(19) 0.003(2) C138 0.052(2) 0.083(3) 0.042(2) -0.002(2) 0.0150(18) 0.008(2) C139 0.045(2) 0.072(3) 0.044(2) 0.0033(19) 0.0185(17) 0.009(2) C140 0.044(2) 0.068(3) 0.048(2) 0.0027(19) 0.0221(18) 0.0054(19) C141 0.040(2) 0.064(3) 0.050(2) 0.0055(18) 0.0161(17) 0.0028(18) C142 0.041(2) 0.064(3) 0.054(2) 0.0047(19) 0.0207(18) -0.0036(19) C143 0.039(2) 0.057(2) 0.050(2) 0.0028(18) 0.0133(17) -0.0034(18) C144 0.049(2) 0.056(2) 0.050(2) 0.0000(18) 0.0141(18) -0.0057(19) C145 0.047(2) 0.056(2) 0.0432(19) -0.0051(17) 0.0114(17) -0.0071(18) C146 0.046(2) 0.061(2) 0.0397(19) -0.0026(17) 0.0087(16) -0.0069(19) C147 0.052(2) 0.057(2) 0.0393(18) 0.0002(16) 0.0145(17) -0.0097(19) C148 0.050(2) 0.057(2) 0.0404(18) 0.0040(16) 0.0133(17) -0.0057(18) C149 0.052(2) 0.057(2) 0.045(2) -0.0032(17) 0.0181(18) -0.0123(19) C150 0.056(3) 0.056(2) 0.053(2) -0.0049(18) 0.0207(19) -0.009(2) C151 0.050(2) 0.059(2) 0.045(2) -0.0020(17) 0.0139(18) -0.0037(19) C152 0.053(2) 0.062(3) 0.051(2) -0.0097(19) 0.0175(19) -0.004(2) C153 0.051(2) 0.067(3) 0.046(2) -0.0079(18) 0.0162(18) 0.001(2) C154 0.045(2) 0.062(2) 0.048(2) -0.0044(18) 0.0161(17) 0.0047(19) C155 0.043(2) 0.058(2) 0.0451(19) 0.0011(17) 0.0124(16) 0.0039(18) C156 0.038(2) 0.059(2) 0.047(2) 0.0019(17) 0.0136(16) 0.0026(18) C157 0.036(2) 0.063(3) 0.0455(19) -0.0002(17) 0.0096(16) -0.0019(18) C158 0.047(2) 0.054(2) 0.0436(19) 0.0023(17) 0.0099(17) -0.0053(18) C159 0.047(2) 0.055(2) 0.0425(19) 0.0025(16) 0.0092(17) -0.0028(18) C160 0.045(2) 0.054(2) 0.0452(19) 0.0011(17) 0.0116(17) -0.0001(18) C161 0.063(3) 0.134(5) 0.051(2) 0.007(3) 0.018(2) 0.037(3) C162 0.059(3) 0.172(7) 0.060(3) 0.023(4) 0.022(3) 0.032(4) C163 0.087(4) 0.139(5) 0.061(3) 0.039(3) 0.038(3) 0.057(4) C164 0.030(3) 0.200(8) 0.034(2) -0.016(3) -0.001(2) 0.039(4) C165 0.058(15) 0.073(16) 0.039(13) 0.022(12) 0.001(12) 0.008(13) C166 0.063(3) 0.059(3) 0.064(3) 0.006(2) 0.030(2) -0.002(2) C167 0.073(3) 0.069(3) 0.070(3) 0.008(2) 0.034(3) 0.008(2) C168 0.055(3) 0.058(2) 0.053(2) -0.0057(19) 0.021(2) -0.003(2) C169 0.059(3) 0.063(3) 0.052(2) -0.006(2) 0.020(2) -0.001(2) C170 0.059(3) 0.065(3) 0.076(3) 0.008(2) 0.033(2) 0.004(2) C171 0.088(4) 0.071(3) 0.095(4) 0.022(3) 0.044(3) 0.003(3) C172 0.060(3) 0.114(4) 0.061(3) -0.034(3) 0.008(2) -0.002(3) C173 0.091(5) 0.119(5) 0.075(4) -0.044(4) 0.021(3) -0.017(4) C174 0.059(3) 0.086(3) 0.039(2) -0.001(2) 0.0117(19) 0.008(2) C175 0.087(4) 0.095(4) 0.052(3) 0.011(2) 0.034(3) 0.023(3) C176 0.049(2) 0.057(2) 0.061(2) 0.002(2) 0.016(2) -0.008(2) C177 0.058(3) 0.067(3) 0.066(3) -0.010(2) 0.016(2) -0.014(2) C178 0.072(3) 0.065(3) 0.056(2) -0.010(2) 0.025(2) -0.012(2) C179 0.072(3) 0.054(3) 0.066(3) 0.001(2) 0.023(2) 0.000(2) C180 0.053(2) 0.058(2) 0.049(2) 0.0048(18) 0.0091(18) -0.008(2) C181 0.052(3) 0.076(3) 0.050(2) 0.006(2) 0.009(2) -0.004(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F1 C71 1.357(4) . ? F2 C71 1.351(5) . ? F3 C72 1.327(5) . ? F4 C72 1.336(5) . ? F5 C72 1.332(5) . ? F6 C73 1.352(5) . ? F7 C73 1.359(5) . ? F8 C74 1.328(5) . ? F9 C74 1.318(5) . ? F10 C74 1.333(5) . ? F11 C75 1.359(4) . ? F12 C75 1.352(5) . ? F13 C76 1.319(5) . ? F14 C76 1.329(5) . ? F15 C76 1.321(5) . ? F16 C77 1.340(5) . ? F17 C77 1.349(5) . ? F18 C78 1.328(5) . ? F19 C78 1.319(5) . ? F20 C78 1.298(5) . ? F21 C79 1.340(4) . ? F22 C79 1.383(5) . ? F23 C80 1.328(5) . ? F24 C80 1.336(5) . ? F25 C80 1.333(5) . ? F26 C81 1.348(5) . ? F27 C81 1.353(5) . ? F28 C82 1.317(5) . ? F29 C82 1.327(6) . ? F30 C82 1.338(6) . ? F31 C83 1.359(4) . ? F32 C83 1.347(5) . ? F33 C84 1.320(5) . ? F34 C84 1.327(6) . ? F35 C84 1.320(5) . ? F36 C85 1.354(5) . ? F37 C85 1.348(5) . ? F38 C86 1.315(6) . ? F39 C86 1.334(5) . ? F40 C86 1.327(6) . ? F41 C87 1.362(5) . ? F42 C87 1.341(5) . ? F43 C88 1.322(5) . ? F44 C88 1.317(6) . ? F45 C88 1.319(5) . ? F46 C89 1.365(5) . ? F47 C89 1.348(5) . ? F48 C90 1.358(5) . ? F49 C90 1.314(5) . ? F50 C90 1.308(5) . ? F51 C161 1.363(7) . ? F52 C161 1.386(6) . ? F53 C162 1.322(7) . ? F54 C162 1.273(7) . ? F55 C162 1.356(7) . ? F56 C163 1.334(6) . ? F57 C165 0.92(3) . ? F57 F59A 1.061(15) . ? F57 F58A 1.306(13) . ? F57 C163 1.465(9) . ? F58 C164 1.244(6) . ? F58A C165 1.49(4) . ? F59 F60A 1.20(2) . ? F59 C164 1.483(10) . ? F59 C165 1.76(4) . ? F59A C165 1.40(4) . ? F60 C164 1.179(9) . ? F60A C165 1.11(4) . ? F61 C166 1.348(5) . ? F62 C166 1.365(5) . ? F63 C167 1.324(6) . ? F64 C167 1.325(6) . ? F65 C167 1.332(6) . ? F66 C168 1.382(5) . ? F67 C168 1.349(5) . ? F68 C169 1.322(5) . ? F69 C169 1.335(5) . ? F70 C169 1.320(5) . ? F71 C170 1.359(5) . ? F72 C170 1.336(6) . ? F73 C171 1.336(7) . ? F74 C171 1.327(7) . ? F75 C171 1.333(7) . ? F76 C172 1.354(7) . ? F77 C172 1.325(7) . ? F78 C173 1.308(8) . ? F79 C173 1.342(8) . ? F80 C173 1.317(6) . ? F81 C174 1.355(5) . ? F82 C174 1.353(6) . ? F83 C175 1.320(5) . ? F84 C175 1.328(7) . ? F85 C175 1.318(7) . ? F86 C176 1.351(5) . ? F87 C176 1.346(5) . ? F88 C177 1.323(6) . ? F89 C177 1.330(5) . ? F90 C177 1.320(6) . ? F91 C178 1.347(5) . ? F92 C178 1.347(5) . ? F93 C179 1.337(5) . ? F94 C179 1.321(6) . ? F95 C179 1.329(6) . ? F96 C180 1.371(5) . ? F97 C180 1.330(5) . ? F98 C181 1.297(6) . ? F99 C181 1.341(5) . ? F100 C181 1.325(5) . ? C1 C2 1.527(5) . ? C1 C9 1.534(5) . ? C1 C6 1.549(5) . ? C1 C71 1.565(5) . ? C2 C3 1.396(5) . ? C2 C12 1.402(5) . ? C3 C15 1.393(5) . ? C3 C4 1.478(5) . ? C4 C17 1.359(5) . ? C4 C5 1.467(6) . ? C5 C6 1.375(5) . ? C5 C20 1.468(5) . ? C6 C7 1.430(6) . ? C7 C22 1.390(5) . ? C7 C8 1.430(6) . ? C8 C25 1.413(6) . ? C8 C9 1.430(5) . ? C9 C10 1.371(6) . ? C10 C27 1.435(5) . ? C10 C11 1.532(5) . ? C11 C12 1.525(5) . ? C11 C29 1.549(5) . ? C11 C73 1.557(5) . ? C12 C13 1.405(5) . ? C13 C14 1.420(5) . ? C13 C31 1.458(5) . ? C14 C15 1.372(5) . ? C14 C33 1.531(5) . ? C15 C16 1.532(5) . ? C16 C35 1.520(5) . ? C16 C75 1.540(6) . ? C16 C17 1.542(5) . ? C17 C18 1.520(5) . ? C18 C19 1.528(6) . ? C18 C37 1.551(5) . ? C18 C77 1.555(6) . ? C19 C39 1.408(5) . ? C19 C20 1.409(6) . ? C20 C21 1.412(6) . ? C21 C41 1.439(5) . ? C21 C22 1.441(6) . ? C22 C23 1.442(6) . ? C23 C24 1.391(6) . ? C23 C42 1.424(6) . ? C24 C45 1.430(6) . ? C24 C25 1.446(5) . ? C25 C26 1.410(6) . ? C26 C27 1.380(5) . ? C26 C46 1.554(5) . ? C27 C28 1.438(5) . ? C28 C29 1.354(5) . ? C28 C48 1.514(5) . ? C29 C30 1.448(5) . ? C30 C31 1.389(5) . ? C30 C50 1.451(5) . ? C31 C32 1.436(5) . ? C32 C52 1.356(5) . ? C32 C33 1.545(5) . ? C33 C34 1.529(5) . ? C33 C79 1.573(5) . ? C34 C35 1.347(6) . ? C34 C54 1.557(5) . ? C35 C36 1.466(5) . ? C36 C37 1.374(6) . ? C36 C55 1.428(6) . ? C37 C38 1.404(6) . ? C38 C57 1.385(6) . ? C38 C39 1.460(6) . ? C39 C40 1.414(6) . ? C40 C41 1.407(6) . ? C40 C59 1.457(6) . ? C41 C42 1.433(6) . ? C42 C43 1.397(6) . ? C43 C44 1.425(6) . ? C43 C60 1.437(6) . ? C44 C45 1.377(6) . ? C44 C62 1.537(6) . ? C45 C46 1.534(6) . ? C46 C47 1.538(5) . ? C46 C81 1.543(6) . ? C47 C63 1.342(6) . ? C47 C48 1.537(5) . ? C48 C49 1.516(5) . ? C48 C83 1.554(5) . ? C49 C64 1.400(5) . ? C49 C50 1.416(5) . ? C50 C51 1.405(5) . ? C51 C52 1.429(5) . ? C51 C66 1.435(5) . ? C52 C53 1.473(5) . ? C53 C67 1.357(6) . ? C53 C54 1.506(6) . ? C54 C85 1.538(6) . ? C54 C55 1.541(5) . ? C55 C56 1.372(6) . ? C56 C57 1.430(6) . ? C56 C68 1.530(6) . ? C57 C58 1.439(6) . ? C58 C59 1.405(6) . ? C58 C69 1.417(6) . ? C59 C60 1.411(6) . ? C60 C61 1.410(6) . ? C61 C70 1.406(6) . ? C61 C62 1.535(6) . ? C62 C63 1.512(5) . ? C62 C87 1.553(5) . ? C63 C64 1.471(5) . ? C64 C65 1.402(6) . ? C65 C66 1.399(6) . ? C65 C70 1.491(5) . ? C66 C67 1.452(6) . ? C67 C68 1.514(5) . ? C68 C69 1.539(6) . ? C68 C89 1.564(6) . ? C69 C70 1.391(6) . ? C71 C72 1.503(6) . ? C73 C74 1.528(6) . ? C75 C76 1.544(6) . ? C77 C78 1.551(6) . ? C79 C80 1.518(6) . ? C81 C82 1.538(6) . ? C83 C84 1.535(6) . ? C85 C86 1.535(6) . ? C87 C88 1.526(6) . ? C89 C90 1.514(6) . ? C91 C92 1.519(7) . ? C91 C99 1.532(7) . ? C91 C161 1.562(7) . ? C91 C96 1.565(7) . ? C92 C93 1.403(6) . ? C92 C102 1.408(6) . ? C93 C105 1.377(7) . ? C93 C94 1.472(6) . ? C94 C107 1.354(6) . ? C94 C95 1.473(7) . ? C95 C96 1.378(6) . ? C95 C110 1.436(6) . ? C96 C97 1.433(7) . ? C97 C112 1.366(7) . ? C97 C98 1.445(6) . ? C98 C115 1.402(7) . ? C98 C99 1.419(8) . ? C99 C100 1.378(7) . ? C100 C117 1.445(7) . ? C100 C101 1.508(8) . ? C101 C102 1.533(7) . ? C101 C119 1.545(6) . ? C101 C163 1.552(7) . ? C102 C103 1.399(7) . ? C103 C104 1.423(6) . ? C103 C121 1.467(6) . ? C104 C105 1.376(6) . ? C104 C123 1.534(7) . ? C105 C106 1.540(6) . ? C106 C125 1.496(6) . ? C106 C166 1.550(6) . ? C106 C107 1.555(6) . ? C107 C108 1.520(6) . ? C108 C109 1.532(6) . ? C108 C127 1.546(6) . ? C108 C168 1.555(6) . ? C109 C129 1.390(6) . ? C109 C110 1.422(6) . ? C110 C111 1.415(7) . ? C111 C131 1.429(7) . ? C111 C112 1.443(6) . ? C112 C113 1.444(7) . ? C113 C114 1.396(6) . ? C113 C132 1.438(7) . ? C114 C135 1.432(7) . ? C114 C115 1.455(8) . ? C115 C116 1.424(7) . ? C116 C117 1.374(8) . ? C116 C136 1.552(8) . ? C117 C118 1.448(7) . ? C118 C119 1.361(7) . ? C118 C138 1.495(7) . ? C119 C120 1.439(7) . ? C120 C121 1.390(7) . ? C120 C140 1.451(6) . ? C121 C122 1.432(6) . ? C122 C142 1.354(6) . ? C122 C123 1.529(6) . ? C123 C124 1.538(6) . ? C123 C170 1.566(6) . ? C124 C125 1.342(6) . ? C124 C144 1.557(6) . ? C125 C126 1.476(6) . ? C126 C127 1.376(6) . ? C126 C145 1.433(6) . ? C127 C128 1.413(6) . ? C128 C147 1.377(6) . ? C128 C129 1.459(6) . ? C129 C130 1.436(6) . ? C130 C131 1.412(6) . ? C130 C149 1.449(6) . ? C131 C132 1.455(6) . ? C132 C133 1.363(7) . ? C133 C150 1.453(6) . ? C133 C134 1.458(6) . ? C134 C135 1.351(7) . ? C134 C152 1.531(6) . ? C135 C136 1.547(7) . ? C136 C137 1.520(7) . ? C136 C172 1.572(7) . ? C137 C153 1.357(6) . ? C137 C138 1.549(7) . ? C138 C139 1.521(6) . ? C138 C174 1.556(6) . ? C139 C154 1.401(6) . ? C139 C140 1.403(6) . ? C140 C141 1.416(6) . ? C141 C156 1.416(6) . ? C141 C142 1.439(6) . ? C142 C143 1.465(6) . ? C143 C157 1.362(6) . ? C143 C144 1.515(6) . ? C144 C145 1.528(6) . ? C144 C176 1.561(6) . ? C145 C146 1.364(6) . ? C146 C147 1.442(6) . ? C146 C158 1.528(6) . ? C147 C148 1.444(6) . ? C148 C159 1.406(6) . ? C148 C149 1.419(6) . ? C149 C150 1.403(6) . ? C150 C151 1.426(6) . ? C151 C160 1.412(6) . ? C151 C152 1.534(6) . ? C152 C153 1.515(6) . ? C152 C178 1.525(7) . ? C153 C154 1.463(6) . ? C154 C155 1.416(6) . ? C155 C156 1.389(6) . ? C155 C160 1.483(5) . ? C156 C157 1.464(6) . ? C157 C158 1.510(5) . ? C158 C159 1.543(6) . ? C158 C180 1.555(6) . ? C159 C160 1.408(6) . ? C161 C162 1.520(9) . ? C163 C165 1.30(4) . ? C163 C164 1.491(9) . ? C164 C165 1.80(4) . ? C166 C167 1.526(7) . ? C168 C169 1.521(6) . ? C170 C171 1.543(7) . ? C172 C173 1.539(9) . ? C174 C175 1.518(7) . ? C176 C177 1.548(7) . ? C178 C179 1.529(7) . ? C180 C181 1.530(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C165 F57 F59A 90(3) . . ? C165 F57 F58A 82(2) . . ? F59A F57 F58A 140.6(12) . . ? C165 F57 C163 61(2) . . ? F59A F57 C163 114.8(12) . . ? F58A F57 C163 94.7(8) . . ? F57 F58A C165 37.7(13) . . ? F60A F59 C164 104.8(9) . . ? F60A F59 C165 38.5(14) . . ? C164 F59 C165 66.8(11) . . ? F57 F59A C165 40.9(17) . . ? C165 F60A F59 99(2) . . ? C2 C1 C9 110.0(3) . . ? C2 C1 C6 110.1(3) . . ? C9 C1 C6 100.9(3) . . ? C2 C1 C71 108.3(3) . . ? C9 C1 C71 115.8(3) . . ? C6 C1 C71 111.5(3) . . ? C3 C2 C12 118.2(3) . . ? C3 C2 C1 116.8(3) . . ? C12 C2 C1 123.4(3) . . ? C15 C3 C2 122.4(3) . . ? C15 C3 C4 107.9(3) . . ? C2 C3 C4 122.8(3) . . ? C17 C4 C5 125.8(3) . . ? C17 C4 C3 109.8(3) . . ? C5 C4 C3 118.1(3) . . ? C6 C5 C4 117.9(3) . . ? C6 C5 C20 119.4(4) . . ? C4 C5 C20 115.5(3) . . ? C5 C6 C7 121.6(3) . . ? C5 C6 C1 124.8(3) . . ? C7 C6 C1 108.6(3) . . ? C22 C7 C8 120.0(4) . . ? C22 C7 C6 120.5(4) . . ? C8 C7 C6 109.7(3) . . ? C25 C8 C7 119.7(3) . . ? C25 C8 C9 120.4(4) . . ? C7 C8 C9 108.9(3) . . ? C10 C9 C8 118.7(3) . . ? C10 C9 C1 124.1(3) . . ? C8 C9 C1 109.6(3) . . ? C9 C10 C27 119.9(3) . . ? C9 C10 C11 123.0(3) . . ? C27 C10 C11 109.1(3) . . ? C12 C11 C10 111.2(3) . . ? C12 C11 C29 110.8(3) . . ? C10 C11 C29 100.1(3) . . ? C12 C11 C73 109.5(3) . . ? C10 C11 C73 115.0(3) . . ? C29 C11 C73 110.0(3) . . ? C2 C12 C13 118.7(3) . . ? C2 C12 C11 122.7(3) . . ? C13 C12 C11 116.5(3) . . ? C12 C13 C14 121.8(3) . . ? C12 C13 C31 121.8(3) . . ? C14 C13 C31 108.8(3) . . ? C15 C14 C13 118.1(3) . . ? C15 C14 C33 123.9(3) . . ? C13 C14 C33 111.2(3) . . ? C14 C15 C3 119.9(3) . . ? C14 C15 C16 123.5(3) . . ? C3 C15 C16 110.0(3) . . ? C35 C16 C15 106.8(3) . . ? C35 C16 C75 108.0(3) . . ? C15 C16 C75 112.9(3) . . ? C35 C16 C17 110.9(3) . . ? C15 C16 C17 100.7(3) . . ? C75 C16 C17 117.0(3) . . ? C4 C17 C18 121.1(4) . . ? C4 C17 C16 110.2(3) . . ? C18 C17 C16 124.2(3) . . ? C17 C18 C19 109.8(3) . . ? C17 C18 C37 109.8(3) . . ? C19 C18 C37 100.1(3) . . ? C17 C18 C77 111.3(3) . . ? C19 C18 C77 111.0(3) . . ? C37 C18 C77 114.3(3) . . ? C39 C19 C20 120.3(4) . . ? C39 C19 C18 110.6(3) . . ? C20 C19 C18 124.5(3) . . ? C19 C20 C21 116.6(3) . . ? C19 C20 C5 118.6(4) . . ? C21 C20 C5 118.2(3) . . ? C20 C21 C41 121.7(4) . . ? C20 C21 C22 121.4(3) . . ? C41 C21 C22 106.7(4) . . ? C7 C22 C21 118.8(4) . . ? C7 C22 C23 120.7(4) . . ? C21 C22 C23 109.1(3) . . ? C24 C23 C42 119.6(4) . . ? C24 C23 C22 119.9(4) . . ? C42 C23 C22 107.0(4) . . ? C23 C24 C45 121.3(4) . . ? C23 C24 C25 119.6(4) . . ? C45 C24 C25 108.3(3) . . ? C26 C25 C8 120.6(3) . . ? C26 C25 C24 109.0(3) . . ? C8 C25 C24 120.1(4) . . ? C27 C26 C25 117.7(4) . . ? C27 C26 C46 124.0(3) . . ? C25 C26 C46 110.2(3) . . ? C26 C27 C10 122.1(4) . . ? C26 C27 C28 122.6(3) . . ? C10 C27 C28 107.5(3) . . ? C29 C28 C27 111.3(3) . . ? C29 C28 C48 122.8(3) . . ? C27 C28 C48 121.9(3) . . ? C28 C29 C30 123.8(3) . . ? C28 C29 C11 109.8(3) . . ? C30 C29 C11 122.2(3) . . ? C31 C30 C29 117.2(3) . . ? C31 C30 C50 119.0(3) . . ? C29 C30 C50 116.6(3) . . ? C30 C31 C32 121.6(3) . . ? C30 C31 C13 121.7(3) . . ? C32 C31 C13 106.9(3) . . ? C52 C32 C31 119.5(3) . . ? C52 C32 C33 123.1(3) . . ? C31 C32 C33 110.9(3) . . ? C34 C33 C14 108.6(3) . . ? C34 C33 C32 109.0(3) . . ? C14 C33 C32 98.8(3) . . ? C34 C33 C79 114.0(3) . . ? C14 C33 C79 115.3(3) . . ? C32 C33 C79 110.0(3) . . ? C35 C34 C33 123.1(3) . . ? C35 C34 C54 109.6(3) . . ? C33 C34 C54 124.1(3) . . ? C34 C35 C36 111.4(3) . . ? C34 C35 C16 125.4(3) . . ? C36 C35 C16 120.5(3) . . ? C37 C36 C55 121.2(4) . . ? C37 C36 C35 122.7(4) . . ? C55 C36 C35 107.5(3) . . ? C36 C37 C38 117.7(4) . . ? C36 C37 C18 123.8(3) . . ? C38 C37 C18 109.6(3) . . ? C57 C38 C37 121.5(4) . . ? C57 C38 C39 119.1(4) . . ? C37 C38 C39 109.1(3) . . ? C19 C39 C40 122.2(4) . . ? C19 C39 C38 108.3(3) . . ? C40 C39 C38 121.7(4) . . ? C41 C40 C39 117.0(4) . . ? C41 C40 C59 118.3(4) . . ? C39 C40 C59 118.2(4) . . ? C40 C41 C42 122.4(4) . . ? C40 C41 C21 119.5(4) . . ? C42 C41 C21 108.3(3) . . ? C43 C42 C23 118.9(4) . . ? C43 C42 C41 119.5(4) . . ? C23 C42 C41 108.9(3) . . ? C42 C43 C44 120.8(4) . . ? C42 C43 C60 118.9(4) . . ? C44 C43 C60 110.1(4) . . ? C45 C44 C43 120.4(4) . . ? C45 C44 C62 122.8(4) . . ? C43 C44 C62 108.2(3) . . ? C44 C45 C24 118.8(4) . . ? C44 C45 C46 124.1(4) . . ? C24 C45 C46 110.3(3) . . ? C45 C46 C47 108.7(3) . . ? C45 C46 C81 114.0(3) . . ? C47 C46 C81 113.7(3) . . ? C45 C46 C26 99.4(3) . . ? C47 C46 C26 108.2(3) . . ? C81 C46 C26 111.9(3) . . ? C63 C47 C48 108.7(3) . . ? C63 C47 C46 122.8(3) . . ? C48 C47 C46 124.4(3) . . ? C28 C48 C49 108.3(3) . . ? C28 C48 C47 110.3(3) . . ? C49 C48 C47 102.0(3) . . ? C28 C48 C83 108.3(3) . . ? C49 C48 C83 111.0(3) . . ? C47 C48 C83 116.7(3) . . ? C64 C49 C50 120.9(3) . . ? C64 C49 C48 109.8(3) . . ? C50 C49 C48 123.8(3) . . ? C51 C50 C49 115.3(3) . . ? C51 C50 C30 117.6(3) . . ? C49 C50 C30 119.3(3) . . ? C50 C51 C52 122.0(3) . . ? C50 C51 C66 122.5(3) . . ? C52 C51 C66 107.1(3) . . ? C32 C52 C51 119.8(3) . . ? C32 C52 C53 123.3(3) . . ? C51 C52 C53 107.9(3) . . ? C67 C53 C52 107.5(3) . . ? C67 C53 C54 125.2(3) . . ? C52 C53 C54 121.7(3) . . ? C53 C54 C85 111.8(3) . . ? C53 C54 C55 107.0(3) . . ? C85 C54 C55 113.8(3) . . ? C53 C54 C34 108.9(3) . . ? C85 C54 C34 113.6(3) . . ? C55 C54 C34 100.9(3) . . ? C56 C55 C36 120.6(4) . . ? C56 C55 C54 123.6(4) . . ? C36 C55 C54 108.7(3) . . ? C55 C56 C57 118.0(4) . . ? C55 C56 C68 124.3(3) . . ? C57 C56 C68 108.6(3) . . ? C38 C57 C56 120.4(4) . . ? C38 C57 C58 119.4(4) . . ? C56 C57 C58 109.7(3) . . ? C59 C58 C69 121.4(4) . . ? C59 C58 C57 122.4(4) . . ? C69 C58 C57 108.8(3) . . ? C58 C59 C60 116.4(4) . . ? C58 C59 C40 118.7(4) . . ? C60 C59 C40 118.5(4) . . ? C61 C60 C59 120.9(4) . . ? C61 C60 C43 108.7(4) . . ? C59 C60 C43 122.2(4) . . ? C70 C61 C60 121.0(4) . . ? C70 C61 C62 124.6(3) . . ? C60 C61 C62 109.7(3) . . ? C63 C62 C61 109.7(3) . . ? C63 C62 C44 108.0(3) . . ? C61 C62 C44 101.4(3) . . ? C63 C62 C87 114.3(3) . . ? C61 C62 C87 111.2(3) . . ? C44 C62 C87 111.4(3) . . ? C47 C63 C64 111.7(3) . . ? C47 C63 C62 126.0(4) . . ? C64 C63 C62 119.6(3) . . ? C49 C64 C65 123.0(3) . . ? C49 C64 C63 106.7(3) . . ? C65 C64 C63 123.8(3) . . ? C66 C65 C64 116.4(3) . . ? C66 C65 C70 117.7(4) . . ? C64 C65 C70 118.1(3) . . ? C65 C66 C51 120.2(3) . . ? C65 C66 C67 123.7(3) . . ? C51 C66 C67 107.2(3) . . ? C53 C67 C66 110.2(3) . . ? C53 C67 C68 124.7(4) . . ? C66 C67 C68 120.7(3) . . ? C67 C68 C56 107.4(3) . . ? C67 C68 C69 108.4(3) . . ? C56 C68 C69 101.5(3) . . ? C67 C68 C89 110.2(3) . . ? C56 C68 C89 119.4(3) . . ? C69 C68 C89 109.2(3) . . ? C70 C69 C58 120.7(4) . . ? C70 C69 C68 125.1(3) . . ? C58 C69 C68 109.4(4) . . ? C69 C70 C61 116.9(4) . . ? C69 C70 C65 118.5(3) . . ? C61 C70 C65 118.2(4) . . ? F2 C71 F1 107.1(3) . . ? F2 C71 C72 108.8(3) . . ? F1 C71 C72 105.7(3) . . ? F2 C71 C1 107.8(3) . . ? F1 C71 C1 109.5(3) . . ? C72 C71 C1 117.5(3) . . ? F3 C72 F5 107.9(4) . . ? F3 C72 F4 108.2(3) . . ? F5 C72 F4 107.4(4) . . ? F3 C72 C71 112.1(4) . . ? F5 C72 C71 110.7(3) . . ? F4 C72 C71 110.4(4) . . ? F6 C73 F7 107.0(3) . . ? F6 C73 C74 106.4(3) . . ? F7 C73 C74 106.0(3) . . ? F6 C73 C11 109.1(3) . . ? F7 C73 C11 108.7(3) . . ? C74 C73 C11 119.0(3) . . ? F9 C74 F8 108.1(4) . . ? F9 C74 F10 109.0(4) . . ? F8 C74 F10 107.8(3) . . ? F9 C74 C73 111.8(4) . . ? F8 C74 C73 109.7(3) . . ? F10 C74 C73 110.5(4) . . ? F12 C75 F11 106.6(3) . . ? F12 C75 C16 108.7(3) . . ? F11 C75 C16 110.3(3) . . ? F12 C75 C76 105.6(3) . . ? F11 C75 C76 106.9(3) . . ? C16 C75 C76 118.1(3) . . ? F13 C76 F15 109.6(4) . . ? F13 C76 F14 108.5(4) . . ? F15 C76 F14 108.1(3) . . ? F13 C76 C75 110.2(3) . . ? F15 C76 C75 109.1(4) . . ? F14 C76 C75 111.4(4) . . ? F16 C77 F17 107.7(3) . . ? F16 C77 C78 106.3(3) . . ? F17 C77 C78 106.2(3) . . ? F16 C77 C18 110.1(3) . . ? F17 C77 C18 108.2(3) . . ? C78 C77 C18 117.8(3) . . ? F20 C78 F19 109.8(4) . . ? F20 C78 F18 107.8(4) . . ? F19 C78 F18 108.4(3) . . ? F20 C78 C77 111.5(3) . . ? F19 C78 C77 110.0(3) . . ? F18 C78 C77 109.3(3) . . ? F21 C79 F22 106.5(3) . . ? F21 C79 C80 107.4(3) . . ? F22 C79 C80 105.4(3) . . ? F21 C79 C33 110.8(3) . . ? F22 C79 C33 109.0(3) . . ? C80 C79 C33 117.1(3) . . ? F23 C80 F25 108.9(3) . . ? F23 C80 F24 108.1(3) . . ? F25 C80 F24 107.7(3) . . ? F23 C80 C79 110.8(3) . . ? F25 C80 C79 111.3(3) . . ? F24 C80 C79 109.9(3) . . ? F26 C81 F27 106.5(3) . . ? F26 C81 C82 106.0(3) . . ? F27 C81 C82 105.8(4) . . ? F26 C81 C46 110.5(3) . . ? F27 C81 C46 109.9(3) . . ? C82 C81 C46 117.6(4) . . ? F28 C82 F29 108.6(4) . . ? F28 C82 F30 108.5(4) . . ? F29 C82 F30 107.7(4) . . ? F28 C82 C81 111.1(4) . . ? F29 C82 C81 111.0(4) . . ? F30 C82 C81 109.8(4) . . ? F32 C83 F31 107.0(3) . . ? F32 C83 C84 107.3(3) . . ? F31 C83 C84 106.2(3) . . ? F32 C83 C48 109.6(3) . . ? F31 C83 C48 107.9(3) . . ? C84 C83 C48 118.4(3) . . ? F33 C84 F35 109.0(4) . . ? F33 C84 F34 108.3(4) . . ? F35 C84 F34 108.3(4) . . ? F33 C84 C83 110.0(4) . . ? F35 C84 C83 110.7(4) . . ? F34 C84 C83 110.4(3) . . ? F37 C85 F36 107.0(3) . . ? F37 C85 C86 107.1(4) . . ? F36 C85 C86 105.4(3) . . ? F37 C85 C54 109.6(3) . . ? F36 C85 C54 109.0(3) . . ? C86 C85 C54 118.1(4) . . ? F38 C86 F40 108.7(4) . . ? F38 C86 F39 108.3(4) . . ? F40 C86 F39 107.3(4) . . ? F38 C86 C85 111.9(4) . . ? F40 C86 C85 110.5(4) . . ? F39 C86 C85 110.0(4) . . ? F42 C87 F41 107.9(3) . . ? F42 C87 C88 107.9(4) . . ? F41 C87 C88 106.4(3) . . ? F42 C87 C62 109.6(3) . . ? F41 C87 C62 108.3(3) . . ? C88 C87 C62 116.3(3) . . ? F44 C88 F45 108.1(4) . . ? F44 C88 F43 107.5(4) . . ? F45 C88 F43 108.7(4) . . ? F44 C88 C87 111.7(4) . . ? F45 C88 C87 110.1(4) . . ? F43 C88 C87 110.7(4) . . ? F47 C89 F46 107.1(3) . . ? F47 C89 C90 106.9(3) . . ? F46 C89 C90 107.6(3) . . ? F47 C89 C68 110.3(3) . . ? F46 C89 C68 108.8(3) . . ? C90 C89 C68 115.8(4) . . ? F50 C90 F49 108.8(4) . . ? F50 C90 F48 107.7(3) . . ? F49 C90 F48 107.9(3) . . ? F50 C90 C89 113.0(4) . . ? F49 C90 C89 110.3(3) . . ? F48 C90 C89 109.0(4) . . ? C92 C91 C99 110.3(4) . . ? C92 C91 C161 108.7(5) . . ? C99 C91 C161 115.3(4) . . ? C92 C91 C96 109.8(4) . . ? C99 C91 C96 100.6(4) . . ? C161 C91 C96 111.9(4) . . ? C93 C92 C102 117.4(4) . . ? C93 C92 C91 117.4(4) . . ? C102 C92 C91 123.6(4) . . ? C105 C93 C92 123.0(4) . . ? C105 C93 C94 108.1(4) . . ? C92 C93 C94 122.4(4) . . ? C107 C94 C93 109.8(4) . . ? C107 C94 C95 124.9(4) . . ? C93 C94 C95 118.7(4) . . ? C96 C95 C110 119.5(4) . . ? C96 C95 C94 117.3(4) . . ? C110 C95 C94 116.3(4) . . ? C95 C96 C97 121.0(5) . . ? C95 C96 C91 124.9(5) . . ? C97 C96 C91 108.6(4) . . ? C112 C97 C96 120.7(4) . . ? C112 C97 C98 120.2(5) . . ? C96 C97 C98 109.3(4) . . ? C115 C98 C99 122.1(4) . . ? C115 C98 C97 119.0(5) . . ? C99 C98 C97 109.0(4) . . ? C100 C99 C98 118.1(5) . . ? C100 C99 C91 123.5(5) . . ? C98 C99 C91 110.4(4) . . ? C99 C100 C117 119.7(5) . . ? C99 C100 C101 123.5(5) . . ? C117 C100 C101 109.4(4) . . ? C100 C101 C102 111.6(4) . . ? C100 C101 C119 101.1(4) . . ? C102 C101 C119 110.1(4) . . ? C100 C101 C163 114.0(5) . . ? C102 C101 C163 109.0(5) . . ? C119 C101 C163 110.8(4) . . ? C103 C102 C92 119.0(4) . . ? C103 C102 C101 117.1(4) . . ? C92 C102 C101 121.7(5) . . ? C102 C103 C104 121.8(4) . . ? C102 C103 C121 121.9(4) . . ? C104 C103 C121 108.8(4) . . ? C105 C104 C103 117.8(4) . . ? C105 C104 C123 125.0(4) . . ? C103 C104 C123 110.7(4) . . ? C104 C105 C93 120.0(4) . . ? C104 C105 C106 122.0(4) . . ? C93 C105 C106 111.0(4) . . ? C125 C106 C105 107.3(3) . . ? C125 C106 C166 110.2(4) . . ? C105 C106 C166 112.5(3) . . ? C125 C106 C107 111.7(3) . . ? C105 C106 C107 99.3(3) . . ? C166 C106 C107 115.2(3) . . ? C94 C107 C108 121.8(4) . . ? C94 C107 C106 110.5(4) . . ? C108 C107 C106 123.5(4) . . ? C107 C108 C109 109.4(3) . . ? C107 C108 C127 109.5(3) . . ? C109 C108 C127 100.6(3) . . ? C107 C108 C168 110.6(3) . . ? C109 C108 C168 110.6(3) . . ? C127 C108 C168 115.5(3) . . ? C129 C109 C110 120.8(4) . . ? C129 C109 C108 110.0(4) . . ? C110 C109 C108 124.0(4) . . ? C111 C110 C109 115.5(4) . . ? C111 C110 C95 119.2(4) . . ? C109 C110 C95 119.1(4) . . ? C110 C111 C131 122.0(4) . . ? C110 C111 C112 120.2(4) . . ? C131 C111 C112 107.6(4) . . ? C97 C112 C111 119.3(5) . . ? C97 C112 C113 121.3(4) . . ? C111 C112 C113 108.5(4) . . ? C114 C113 C132 118.9(4) . . ? C114 C113 C112 120.0(5) . . ? C132 C113 C112 107.7(4) . . ? C113 C114 C135 121.2(5) . . ? C113 C114 C115 118.6(5) . . ? C135 C114 C115 109.2(4) . . ? C98 C115 C116 119.6(5) . . ? C98 C115 C114 120.9(4) . . ? C116 C115 C114 108.5(5) . . ? C117 C116 C115 117.9(5) . . ? C117 C116 C136 124.1(4) . . ? C115 C116 C136 110.0(5) . . ? C116 C117 C100 122.1(4) . . ? C116 C117 C118 122.8(5) . . ? C100 C117 C118 106.8(5) . . ? C119 C118 C117 111.1(4) . . ? C119 C118 C138 123.9(4) . . ? C117 C118 C138 121.2(5) . . ? C118 C119 C120 122.8(4) . . ? C118 C119 C101 109.4(4) . . ? C120 C119 C101 123.4(4) . . ? C121 C120 C119 117.2(4) . . ? C121 C120 C140 118.3(4) . . ? C119 C120 C140 116.9(4) . . ? C120 C121 C122 122.8(4) . . ? C120 C121 C103 121.2(4) . . ? C122 C121 C103 106.3(4) . . ? C142 C122 C121 119.0(4) . . ? C142 C122 C123 123.1(4) . . ? C121 C122 C123 111.6(4) . . ? C122 C123 C104 99.0(4) . . ? C122 C123 C124 109.4(3) . . ? C104 C123 C124 107.7(3) . . ? C122 C123 C170 110.9(3) . . ? C104 C123 C170 114.9(4) . . ? C124 C123 C170 113.9(4) . . ? C125 C124 C123 122.9(4) . . ? C125 C124 C144 110.0(4) . . ? C123 C124 C144 123.7(3) . . ? C124 C125 C126 111.0(4) . . ? C124 C125 C106 126.5(4) . . ? C126 C125 C106 119.8(4) . . ? C127 C126 C145 121.4(4) . . ? C127 C126 C125 122.9(4) . . ? C145 C126 C125 107.2(3) . . ? C126 C127 C128 117.6(4) . . ? C126 C127 C108 124.0(4) . . ? C128 C127 C108 109.1(3) . . ? C147 C128 C127 121.4(4) . . ? C147 C128 C129 119.5(4) . . ? C127 C128 C129 108.5(4) . . ? C109 C129 C130 122.7(4) . . ? C109 C129 C128 109.4(4) . . ? C130 C129 C128 120.5(4) . . ? C131 C130 C129 115.4(4) . . ? C131 C130 C149 118.2(4) . . ? C129 C130 C149 119.0(4) . . ? C130 C131 C111 120.5(4) . . ? C130 C131 C132 121.2(4) . . ? C111 C131 C132 108.5(4) . . ? C133 C132 C113 119.3(4) . . ? C133 C132 C131 120.1(4) . . ? C113 C132 C131 107.6(4) . . ? C132 C133 C150 119.5(4) . . ? C132 C133 C134 121.1(4) . . ? C150 C133 C134 109.1(4) . . ? C135 C134 C133 119.7(4) . . ? C135 C134 C152 124.0(4) . . ? C133 C134 C152 108.4(4) . . ? C134 C135 C114 119.5(4) . . ? C134 C135 C136 124.1(4) . . ? C114 C135 C136 109.3(4) . . ? C137 C136 C135 108.2(4) . . ? C137 C136 C116 107.9(4) . . ? C135 C136 C116 100.1(4) . . ? C137 C136 C172 114.1(4) . . ? C135 C136 C172 112.6(4) . . ? C116 C136 C172 112.9(4) . . ? C153 C137 C136 123.4(4) . . ? C153 C137 C138 107.8(4) . . ? C136 C137 C138 124.7(4) . . ? C118 C138 C139 107.8(4) . . ? C118 C138 C137 110.4(4) . . ? C139 C138 C137 102.7(3) . . ? C118 C138 C174 108.6(3) . . ? C139 C138 C174 111.0(4) . . ? C137 C138 C174 115.9(4) . . ? C154 C139 C140 120.8(4) . . ? C154 C139 C138 108.8(4) . . ? C140 C139 C138 124.2(4) . . ? C139 C140 C141 115.3(4) . . ? C139 C140 C120 119.2(4) . . ? C141 C140 C120 117.9(4) . . ? C140 C141 C156 122.5(4) . . ? C140 C141 C142 121.4(4) . . ? C156 C141 C142 107.4(4) . . ? C122 C142 C141 120.1(4) . . ? C122 C142 C143 123.9(4) . . ? C141 C142 C143 107.4(4) . . ? C157 C143 C142 108.3(4) . . ? C157 C143 C144 124.6(4) . . ? C142 C143 C144 121.5(4) . . ? C143 C144 C145 107.8(3) . . ? C143 C144 C124 109.0(3) . . ? C145 C144 C124 101.1(3) . . ? C143 C144 C176 109.7(3) . . ? C145 C144 C176 114.5(3) . . ? C124 C144 C176 114.2(3) . . ? C146 C145 C126 120.3(4) . . ? C146 C145 C144 123.4(4) . . ? C126 C145 C144 109.0(3) . . ? C145 C146 C147 118.3(4) . . ? C145 C146 C158 124.3(4) . . ? C147 C146 C158 108.7(3) . . ? C128 C147 C146 120.3(4) . . ? C128 C147 C148 120.1(4) . . ? C146 C147 C148 108.8(4) . . ? C159 C148 C149 121.3(4) . . ? C159 C148 C147 109.5(4) . . ? C149 C148 C147 121.8(4) . . ? C150 C149 C148 116.0(4) . . ? C150 C149 C130 119.5(4) . . ? C148 C149 C130 118.4(4) . . ? C149 C150 C151 121.9(4) . . ? C149 C150 C133 121.2(4) . . ? C151 C150 C133 108.4(4) . . ? C160 C151 C150 120.1(4) . . ? C160 C151 C152 124.8(4) . . ? C150 C151 C152 110.2(4) . . ? C153 C152 C178 113.3(3) . . ? C153 C152 C134 107.1(4) . . ? C178 C152 C134 112.3(4) . . ? C153 C152 C151 108.8(3) . . ? C178 C152 C151 112.7(4) . . ? C134 C152 C151 101.9(3) . . ? C137 C153 C154 111.7(4) . . ? C137 C153 C152 125.2(4) . . ? C154 C153 C152 120.7(4) . . ? C139 C154 C155 122.7(4) . . ? C139 C154 C153 108.0(4) . . ? C155 C154 C153 123.3(4) . . ? C156 C155 C154 116.1(4) . . ? C156 C155 C160 118.0(3) . . ? C154 C155 C160 117.6(4) . . ? C155 C156 C141 120.8(4) . . ? C155 C156 C157 123.6(4) . . ? C141 C156 C157 107.7(4) . . ? C143 C157 C156 109.1(3) . . ? C143 C157 C158 124.1(4) . . ? C156 C157 C158 121.2(4) . . ? C157 C158 C146 108.3(3) . . ? C157 C158 C159 108.6(3) . . ? C146 C158 C159 101.5(3) . . ? C157 C158 C180 116.0(3) . . ? C146 C158 C180 111.2(3) . . ? C159 C158 C180 110.3(3) . . ? C148 C159 C160 121.4(4) . . ? C148 C159 C158 109.3(3) . . ? C160 C159 C158 124.6(4) . . ? C159 C160 C151 116.4(4) . . ? C159 C160 C155 118.7(4) . . ? C151 C160 C155 118.8(3) . . ? F51 C161 F52 104.9(5) . . ? F51 C161 C162 107.3(4) . . ? F52 C161 C162 107.6(4) . . ? F51 C161 C91 111.1(4) . . ? F52 C161 C91 108.3(4) . . ? C162 C161 C91 116.9(6) . . ? F54 C162 F53 109.7(7) . . ? F54 C162 F55 110.1(5) . . ? F53 C162 F55 107.8(4) . . ? F54 C162 C161 109.9(5) . . ? F53 C162 C161 109.6(4) . . ? F55 C162 C161 109.7(7) . . ? C165 C163 F56 93.4(16) . . ? C165 C163 F57 38.2(16) . . ? F56 C163 F57 107.2(7) . . ? C165 C163 C164 79.9(18) . . ? F56 C163 C164 110.0(5) . . ? F57 C163 C164 107.6(5) . . ? C165 C163 C101 143.9(17) . . ? F56 C163 C101 109.3(4) . . ? F57 C163 C101 106.6(5) . . ? C164 C163 C101 115.7(6) . . ? F60 C164 F58 117.6(8) . . ? F60 C164 F59 106.6(5) . . ? F58 C164 F59 103.6(5) . . ? F60 C164 C163 111.0(5) . . ? F58 C164 C163 114.9(5) . . ? F59 C164 C163 100.8(7) . . ? F60 C164 C165 144.5(13) . . ? F58 C164 C165 97.8(12) . . ? F59 C164 C165 63.9(12) . . ? C163 C164 C165 45.4(12) . . ? F57 C165 F60A 144(4) . . ? F57 C165 C163 81(2) . . ? F60A C165 C163 135(4) . . ? F57 C165 F59A 49.2(18) . . ? F60A C165 F59A 111(3) . . ? C163 C165 F59A 105(2) . . ? F57 C165 F58A 60(2) . . ? F60A C165 F58A 106(3) . . ? C163 C165 F58A 94(2) . . ? F59A C165 F58A 101(3) . . ? F57 C165 F59 165(3) . . ? F60A C165 F59 42.3(18) . . ? C163 C165 F59 96(2) . . ? F59A C165 F59 119(3) . . ? F58A C165 F59 135(2) . . ? F57 C165 C164 119(3) . . ? F60A C165 C164 91(3) . . ? C163 C165 C164 54.7(14) . . ? F59A C165 C164 101(2) . . ? F58A C165 C164 145(3) . . ? F59 C165 C164 49.3(11) . . ? F61 C166 F62 106.5(4) . . ? F61 C166 C167 107.7(4) . . ? F62 C166 C167 106.6(4) . . ? F61 C166 C106 109.7(3) . . ? F62 C166 C106 107.5(3) . . ? C167 C166 C106 118.2(4) . . ? F63 C167 F64 107.6(4) . . ? F63 C167 F65 107.9(5) . . ? F64 C167 F65 107.6(4) . . ? F63 C167 C166 111.9(4) . . ? F64 C167 C166 111.2(4) . . ? F65 C167 C166 110.4(4) . . ? F67 C168 F66 108.0(3) . . ? F67 C168 C169 106.5(3) . . ? F66 C168 C169 105.7(3) . . ? F67 C168 C108 109.4(3) . . ? F66 C168 C108 108.0(3) . . ? C169 C168 C108 118.8(4) . . ? F70 C169 F68 109.4(4) . . ? F70 C169 F69 107.9(4) . . ? F68 C169 F69 108.8(3) . . ? F70 C169 C168 111.2(4) . . ? F68 C169 C168 109.7(4) . . ? F69 C169 C168 109.8(4) . . ? F72 C170 F71 107.7(4) . . ? F72 C170 C171 107.2(4) . . ? F71 C170 C171 104.6(4) . . ? F72 C170 C123 110.9(4) . . ? F71 C170 C123 108.7(4) . . ? C171 C170 C123 117.2(4) . . ? F74 C171 F75 108.5(4) . . ? F74 C171 F73 108.9(5) . . ? F75 C171 F73 108.6(5) . . ? F74 C171 C170 111.2(5) . . ? F75 C171 C170 109.1(5) . . ? F73 C171 C170 110.5(4) . . ? F77 C172 F76 108.2(4) . . ? F77 C172 C173 106.5(6) . . ? F76 C172 C173 105.8(5) . . ? F77 C172 C136 110.5(4) . . ? F76 C172 C136 108.5(5) . . ? C173 C172 C136 117.0(4) . . ? F78 C173 F80 109.3(6) . . ? F78 C173 F79 106.7(6) . . ? F80 C173 F79 108.0(6) . . ? F78 C173 C172 111.4(6) . . ? F80 C173 C172 110.3(5) . . ? F79 C173 C172 111.1(5) . . ? F82 C174 F81 107.3(3) . . ? F82 C174 C175 106.5(4) . . ? F81 C174 C175 106.7(4) . . ? F82 C174 C138 108.1(4) . . ? F81 C174 C138 108.9(4) . . ? C175 C174 C138 118.9(4) . . ? F85 C175 F83 108.3(4) . . ? F85 C175 F84 108.0(5) . . ? F83 C175 F84 107.4(5) . . ? F85 C175 C174 110.7(5) . . ? F83 C175 C174 111.2(4) . . ? F84 C175 C174 111.1(5) . . ? F87 C176 F86 107.0(3) . . ? F87 C176 C177 106.4(4) . . ? F86 C176 C177 107.8(4) . . ? F87 C176 C144 109.5(3) . . ? F86 C176 C144 108.9(3) . . ? C177 C176 C144 116.8(4) . . ? F90 C177 F88 109.5(4) . . ? F90 C177 F89 108.8(4) . . ? F88 C177 F89 108.1(4) . . ? F90 C177 C176 111.3(4) . . ? F88 C177 C176 110.2(4) . . ? F89 C177 C176 108.9(4) . . ? F92 C178 F91 107.5(4) . . ? F92 C178 C152 109.0(4) . . ? F91 C178 C152 110.1(4) . . ? F92 C178 C179 106.3(4) . . ? F91 C178 C179 106.0(4) . . ? C152 C178 C179 117.5(4) . . ? F94 C179 F95 108.2(4) . . ? F94 C179 F93 107.4(4) . . ? F95 C179 F93 107.2(4) . . ? F94 C179 C178 112.2(4) . . ? F95 C179 C178 111.1(4) . . ? F93 C179 C178 110.6(4) . . ? F97 C180 F96 107.6(3) . . ? F97 C180 C181 107.4(4) . . ? F96 C180 C181 106.9(3) . . ? F97 C180 C158 110.5(3) . . ? F96 C180 C158 108.2(3) . . ? C181 C180 C158 115.9(3) . . ? F98 C181 F100 107.9(4) . . ? F98 C181 F99 108.5(4) . . ? F100 C181 F99 107.6(4) . . ? F98 C181 C180 112.5(4) . . ? F100 C181 C180 109.5(4) . . ? F99 C181 C180 110.6(4) . . ? _diffrn_measured_fraction_theta_max 0.780 _diffrn_reflns_theta_full 32.60 _diffrn_measured_fraction_theta_full 0.946 _refine_diff_density_max 0.762 _refine_diff_density_min -0.427 _refine_diff_density_rms 0.082 # Attachment '8-III.CIF' data_9p1p5 _database_code_depnum_ccdc_archive 'CCDC 715473' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C86 F40' _chemical_formula_weight 1792.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 18.47390(10) _cell_length_b 25.50030(10) _cell_length_c 12.30080(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5794.78(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 50000 _cell_measurement_theta_min 5 _cell_measurement_theta_max 35 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.055 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3504 _exptl_absorpt_coefficient_mu 0.506 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90500 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL14.2, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 70507 _diffrn_reflns_av_R_equivalents 0.0611 _diffrn_reflns_av_sigmaI/netI 0.0219 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.25 _diffrn_reflns_theta_max 36.92 _reflns_number_total 6078 _reflns_number_gt 5928 _reflns_threshold_expression >2sigma(I) _computing_data_collection DENZO _computing_cell_refinement HKL2000 _computing_data_reduction HKL2000 _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+23.5000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.050(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 6078 _refine_ls_number_parameters 675 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1055 _refine_ls_R_factor_gt 0.0949 _refine_ls_wR_factor_ref 0.2124 _refine_ls_wR_factor_gt 0.2101 _refine_ls_goodness_of_fit_ref 0.975 _refine_ls_restrained_S_all 0.975 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group F1 F 0.63746(19) 0.47283(10) 0.0802(2) 0.0667(8) Uani 1 1 d . . . F2 F 0.7531(2) 0.48545(10) 0.0849(3) 0.0813(11) Uani 1 1 d . . . F3 F 0.6827(2) 0.52793(10) 0.2513(2) 0.0803(11) Uani 1 1 d . . . F4 F 0.7495(3) 0.46477(14) 0.3080(3) 0.0992(14) Uani 1 1 d . . . F5 F 0.6385(2) 0.45356(11) 0.2956(2) 0.0865(12) Uani 1 1 d . . . F6 F 0.8703(3) 0.45541(15) 0.1887(3) 0.1062(15) Uani 1 1 d . . . F7A F 0.9813(5) 0.4006(3) 0.1767(7) 0.079(2) Uani 0.50 1 d P . . F7B F 0.9041(7) 0.4648(3) 0.0324(11) 0.122(5) Uani 0.50 1 d P . . F8A F 0.9010(4) 0.4799(3) -0.0180(6) 0.0592(15) Uani 0.50 1 d P . . F8B F 0.9767(4) 0.3964(3) 0.2449(7) 0.0689(18) Uani 0.50 1 d P . . F9A F 0.9983(4) 0.4348(3) -0.0301(6) 0.0789(18) Uani 0.50 1 d P . . F9B F 1.0254(3) 0.4145(2) 0.0900(6) 0.0701(18) Uani 0.50 1 d P . . F10A F 0.9902(5) 0.4966(3) 0.0871(7) 0.091(2) Uani 0.50 1 d P . . F10B F 0.9981(3) 0.4768(2) 0.1980(6) 0.0665(17) Uani 0.50 1 d P . . F11A F 0.59879(18) 0.45075(11) -0.1222(3) 0.0438(9) Uani 0.751(6) 1 d P . . F11B F 0.5983(7) 0.4288(5) -0.1994(11) 0.066(4) Uani 0.249(6) 1 d P . . F12A F 0.55264(18) 0.39484(13) -0.2347(2) 0.0462(10) Uani 0.751(6) 1 d P . . F12B F 0.5817(7) 0.4516(4) -0.0343(16) 0.078(5) Uani 0.249(6) 1 d P . . F13 F 0.45453(16) 0.44814(12) -0.1415(3) 0.0718(9) Uani 1 1 d . . . F14A F 0.4903(2) 0.43070(15) 0.0204(3) 0.0589(11) Uani 0.751(6) 1 d P . . F14B F 0.4752(7) 0.3664(5) -0.1783(14) 0.077(5) Uani 0.249(6) 1 d P . . F15A F 0.44956(19) 0.36894(16) -0.0844(5) 0.0588(11) Uani 0.751(6) 1 d P . . F15B F 0.4629(7) 0.3871(8) -0.0177(15) 0.084(5) Uani 0.249(6) 1 d P . . F16A F 0.58817(17) 0.33445(15) -0.3789(3) 0.0369(8) Uani 0.751(6) 1 d P . . F16B F 0.6385(7) 0.2958(4) -0.4298(9) 0.046(3) Uani 0.249(6) 1 d P . . F17A F 0.6791(3) 0.29966(12) -0.4581(2) 0.0418(9) Uani 0.751(6) 1 d P . . F17B F 0.5846(7) 0.3546(6) -0.3339(13) 0.061(3) Uani 0.249(6) 1 d P . . F18 F 0.65908(18) 0.39714(11) -0.5087(2) 0.0663(8) Uani 1 1 d . . . F19 F 0.6756(2) 0.42348(10) -0.3441(2) 0.0701(9) Uani 1 1 d . . . F20 F 0.75967(17) 0.38211(16) -0.4269(3) 0.0871(12) Uani 1 1 d . . . C1 C 0.7115(2) 0.39786(14) 0.1104(3) 0.0422(9) Uani 1 1 d . . . C2 C 0.7404(2) 0.38847(12) -0.0044(3) 0.0343(8) Uani 1 1 d . . . C3 C 0.8148(2) 0.38548(13) -0.0170(3) 0.0384(8) Uani 1 1 d . . . C4 C 0.8706(3) 0.37743(16) 0.0769(4) 0.0496(10) Uani 1 1 d . . . C5 C 0.8316(3) 0.35384(16) 0.1742(3) 0.0520(11) Uani 1 1 d . . . C6 C 0.7618(3) 0.36830(15) 0.1928(3) 0.0480(10) Uani 1 1 d . . . C7 C 0.7150(3) 0.33934(15) 0.2655(3) 0.0544(12) Uani 1 1 d . . . C8 C 0.6433(3) 0.33938(15) 0.2276(3) 0.0513(11) Uani 1 1 d . . . C9 C 0.6403(2) 0.36866(14) 0.1283(3) 0.0430(9) Uani 1 1 d . . . C10 C 0.5971(2) 0.35193(14) 0.0462(3) 0.0398(9) Uani 1 1 d . . . C11 C 0.6128(2) 0.36058(13) -0.0745(3) 0.0345(8) Uani 1 1 d . . . C12 C 0.69387(19) 0.37096(12) -0.0914(3) 0.0309(7) Uani 1 1 d . . . C13 C 0.72434(18) 0.35159(12) -0.1858(3) 0.0293(7) Uani 1 1 d . . . C14 C 0.80038(19) 0.34879(13) -0.1970(3) 0.0316(7) Uani 1 1 d . . . C15 C 0.8453(2) 0.36579(13) -0.1139(3) 0.0367(8) Uani 1 1 d . . . C16 C 0.9125(2) 0.33861(16) -0.0928(4) 0.0442(9) Uani 1 1 d . . . C17 C 0.9233(2) 0.33957(17) 0.0224(4) 0.0512(11) Uani 1 1 d . . . C18 C 0.9493(2) 0.29517(19) 0.0728(4) 0.0577(12) Uani 1 1 d . . . C19 C 0.9170(3) 0.27747(19) 0.1755(4) 0.0626(14) Uani 1 1 d . . . C20 C 0.8603(3) 0.30700(17) 0.2270(4) 0.0572(12) Uani 1 1 d . . . C21 C 0.8149(3) 0.27856(18) 0.2976(3) 0.0618(14) Uani 1 1 d . . . C22 C 0.7428(3) 0.29514(18) 0.3197(3) 0.0609(14) Uani 1 1 d . . . C23 C 0.6974(5) 0.2500 0.3349(4) 0.063(2) Uani 1 2 d S . . C24 C 0.6255(5) 0.2500 0.2980(5) 0.060(2) Uani 1 2 d S . . C25 C 0.5982(3) 0.29577(16) 0.2442(4) 0.0563(12) Uani 1 1 d . . . C26 C 0.5528(2) 0.27829(17) 0.1570(4) 0.0509(11) Uani 1 1 d . . . C27 C 0.5542(2) 0.30540(15) 0.0593(3) 0.0430(9) Uani 1 1 d . . . C28 C 0.55546(18) 0.27755(15) -0.0423(3) 0.0376(8) Uani 1 1 d . . . C29 C 0.59463(18) 0.30510(13) -0.1211(3) 0.0327(7) Uani 1 1 d . . . C30 C 0.63361(16) 0.27835(13) -0.2004(3) 0.0290(7) Uani 1 1 d . . . C31 C 0.68956(17) 0.31039(12) -0.2642(3) 0.0290(7) Uani 1 1 d . . . C32 C 0.75615(17) 0.27667(14) -0.2899(3) 0.0294(7) Uani 1 1 d . . . C33 C 0.82081(18) 0.30419(13) -0.2624(3) 0.0327(7) Uani 1 1 d . . . C34 C 0.88520(18) 0.27799(15) -0.2424(3) 0.0388(8) Uani 1 1 d . . . C35 C 0.93257(19) 0.29540(16) -0.1558(4) 0.0453(9) Uani 1 1 d . . . C36 C 0.9617(3) 0.2500 -0.1029(6) 0.0511(15) Uani 1 2 d S . . C37 C 0.9689(3) 0.2500 0.0107(6) 0.0561(16) Uani 1 2 d S . . C38 C 0.7000(3) 0.45829(17) 0.1298(4) 0.0555(12) Uani 1 1 d . . . C39 C 0.6922(4) 0.47656(17) 0.2473(4) 0.0658(15) Uani 1 1 d . . . C40 C 0.9117(4) 0.4281(3) 0.1127(6) 0.087(2) Uani 1 1 d . . . C41A C 0.9546(7) 0.4574(4) 0.0336(11) 0.064(3) Uani 0.50 1 d P . . C41B C 0.9765(5) 0.4311(4) 0.1621(10) 0.054(3) Uani 0.50 1 d P . . C42 C 0.5652(2) 0.40585(16) -0.1251(4) 0.0480(10) Uani 1 1 d . . . C43 C 0.4889(3) 0.4120(2) -0.0859(5) 0.0610(13) Uani 1 1 d . . . C44 C 0.6584(2) 0.33298(14) -0.3738(3) 0.0394(8) Uani 1 1 d . . . C45 C 0.6894(3) 0.38454(17) -0.4148(3) 0.0503(10) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F1 0.112(2) 0.0299(14) 0.0583(16) -0.0015(11) -0.0009(15) 0.0202(14) F2 0.141(3) 0.0260(14) 0.0767(19) -0.0174(12) 0.038(2) -0.0260(16) F3 0.159(3) 0.0254(14) 0.0562(16) -0.0142(11) 0.0204(18) -0.0040(16) F4 0.178(4) 0.0509(19) 0.068(2) -0.0317(16) -0.016(2) 0.005(2) F5 0.176(4) 0.0332(15) 0.0501(15) -0.0102(12) 0.035(2) -0.0059(18) F6 0.159(4) 0.059(2) 0.101(3) -0.032(2) -0.010(3) -0.047(2) F7A 0.111(6) 0.050(5) 0.076(5) 0.009(4) -0.047(5) -0.033(4) F7B 0.135(8) 0.041(4) 0.190(11) 0.047(5) -0.116(8) -0.048(5) F8A 0.065(4) 0.034(3) 0.079(4) 0.000(3) -0.009(3) -0.007(3) F8B 0.078(4) 0.064(4) 0.065(4) -0.007(3) -0.035(4) -0.012(3) F9A 0.078(4) 0.048(4) 0.111(5) -0.003(3) 0.002(4) -0.016(3) F9B 0.050(3) 0.053(3) 0.107(5) -0.037(3) -0.013(3) -0.009(2) F10A 0.118(6) 0.043(4) 0.111(6) -0.006(3) -0.030(5) -0.037(3) F10B 0.056(3) 0.035(3) 0.108(5) -0.034(3) -0.032(3) -0.007(2) F11A 0.065(2) 0.0168(15) 0.050(2) -0.0007(13) -0.0093(16) 0.0064(12) F11B 0.074(7) 0.040(7) 0.084(9) 0.024(7) 0.001(6) 0.021(5) F12A 0.059(2) 0.0402(18) 0.0393(16) -0.0072(12) -0.0138(13) 0.0192(14) F12B 0.085(8) 0.019(5) 0.130(14) -0.022(6) -0.046(9) 0.018(5) F13 0.0710(18) 0.0539(17) 0.090(2) -0.0117(15) -0.0217(15) 0.0354(14) F14A 0.065(2) 0.053(2) 0.059(2) -0.0142(16) 0.0092(17) 0.0273(18) F14B 0.063(7) 0.049(7) 0.119(12) -0.024(7) -0.041(8) 0.019(5) F15A 0.0397(18) 0.050(2) 0.087(3) -0.011(2) -0.002(2) 0.0079(15) F15B 0.045(7) 0.111(14) 0.095(11) 0.007(12) 0.002(8) 0.038(8) F16A 0.0419(16) 0.0317(19) 0.0371(17) -0.0001(13) -0.0120(13) 0.0011(13) F16B 0.060(7) 0.032(5) 0.045(6) 0.007(4) -0.005(5) -0.008(5) F17A 0.069(2) 0.0306(17) 0.0254(14) -0.0024(11) -0.0032(15) 0.0068(16) F17B 0.068(7) 0.047(8) 0.069(9) -0.003(6) -0.030(6) 0.015(6) F18 0.106(2) 0.0470(16) 0.0460(14) 0.0198(11) -0.0204(14) -0.0007(14) F19 0.121(3) 0.0237(13) 0.0654(17) 0.0087(11) -0.0317(16) -0.0107(13) F20 0.0646(18) 0.117(3) 0.080(2) 0.061(2) 0.0068(15) -0.0070(17) C1 0.074(3) 0.0164(17) 0.0359(18) -0.0063(13) 0.0036(17) -0.0035(15) C2 0.054(2) 0.0116(15) 0.0369(17) -0.0012(12) 0.0009(15) -0.0028(12) C3 0.055(2) 0.0176(17) 0.0424(19) -0.0019(13) -0.0076(16) -0.0098(14) C4 0.065(3) 0.030(2) 0.054(2) -0.0022(16) -0.020(2) -0.0161(17) C5 0.085(3) 0.029(2) 0.042(2) -0.0056(16) -0.023(2) -0.0120(19) C6 0.088(3) 0.0215(19) 0.0344(18) -0.0058(14) -0.0082(19) -0.0074(18) C7 0.114(4) 0.0217(19) 0.0275(17) -0.0065(13) 0.001(2) 0.003(2) C8 0.093(3) 0.023(2) 0.038(2) -0.0070(14) 0.020(2) 0.0059(19) C9 0.070(3) 0.0167(17) 0.0423(19) -0.0027(13) 0.0153(18) 0.0082(15) C10 0.052(2) 0.0198(17) 0.048(2) -0.0016(14) 0.0172(16) 0.0072(14) C11 0.0422(18) 0.0201(17) 0.0412(18) -0.0033(13) 0.0041(14) 0.0060(13) C12 0.0447(18) 0.0117(15) 0.0364(16) 0.0030(11) 0.0013(14) -0.0005(12) C13 0.0404(17) 0.0132(15) 0.0342(16) 0.0038(11) -0.0007(13) -0.0021(11) C14 0.0411(17) 0.0197(16) 0.0339(16) 0.0051(12) 0.0026(13) -0.0053(12) C15 0.0417(18) 0.0190(17) 0.049(2) 0.0024(13) -0.0023(15) -0.0105(13) C16 0.0350(18) 0.035(2) 0.063(2) 0.0030(17) -0.0069(17) -0.0149(14) C17 0.046(2) 0.038(2) 0.069(3) -0.0002(19) -0.021(2) -0.0148(17) C18 0.045(2) 0.048(3) 0.081(3) -0.001(2) -0.032(2) -0.0094(18) C19 0.077(3) 0.044(2) 0.067(3) 0.003(2) -0.045(3) -0.004(2) C20 0.090(3) 0.032(2) 0.050(2) -0.0053(17) -0.034(2) -0.007(2) C21 0.117(4) 0.032(2) 0.036(2) -0.0004(16) -0.029(2) -0.006(2) C22 0.122(5) 0.032(2) 0.0285(18) -0.0065(15) -0.004(2) -0.001(2) C23 0.143(7) 0.024(3) 0.024(2) 0.000 0.006(3) 0.000 C24 0.116(6) 0.028(3) 0.036(3) 0.000 0.029(4) 0.000 C25 0.098(3) 0.025(2) 0.046(2) -0.0010(16) 0.036(2) 0.008(2) C26 0.063(3) 0.035(2) 0.055(2) -0.0030(17) 0.034(2) 0.0050(18) C27 0.0435(19) 0.0277(19) 0.058(2) -0.0020(16) 0.0210(17) 0.0060(14) C28 0.0301(16) 0.0279(18) 0.055(2) 0.0008(15) 0.0093(15) 0.0030(13) C29 0.0311(16) 0.0211(16) 0.0461(19) 0.0011(13) -0.0003(13) 0.0035(12) C30 0.0267(14) 0.0243(17) 0.0360(16) 0.0023(12) -0.0031(12) 0.0022(11) C31 0.0357(16) 0.0180(15) 0.0333(16) 0.0010(12) -0.0029(12) 0.0002(11) C32 0.0360(16) 0.0244(16) 0.0278(14) 0.0024(12) 0.0036(12) -0.0015(13) C33 0.0368(17) 0.0252(17) 0.0360(17) 0.0026(13) 0.0067(13) -0.0044(12) C34 0.0329(17) 0.0340(19) 0.049(2) 0.0008(15) 0.0091(15) -0.0040(14) C35 0.0272(16) 0.039(2) 0.070(3) 0.0003(18) 0.0010(16) -0.0077(14) C36 0.025(2) 0.045(3) 0.083(4) 0.000 -0.008(3) 0.000 C37 0.033(3) 0.054(4) 0.081(5) 0.000 -0.021(3) 0.000 C38 0.095(4) 0.028(2) 0.043(2) -0.0072(16) 0.012(2) -0.007(2) C39 0.130(5) 0.027(2) 0.041(2) -0.0053(17) 0.001(3) -0.002(3) C40 0.113(5) 0.066(4) 0.082(4) -0.025(3) -0.009(4) -0.050(4) C41A 0.057(6) 0.051(6) 0.085(7) 0.007(5) -0.016(6) -0.010(5) C41B 0.060(5) 0.019(5) 0.083(7) -0.009(4) -0.029(5) -0.011(4) C42 0.058(2) 0.027(2) 0.059(2) -0.0006(17) 0.0011(19) 0.0136(17) C43 0.054(3) 0.046(3) 0.083(4) 0.004(2) -0.015(3) 0.014(2) C44 0.052(2) 0.0273(19) 0.0390(18) -0.0003(14) -0.0092(16) -0.0001(15) C45 0.070(3) 0.042(2) 0.040(2) 0.0171(17) -0.0107(19) -0.0052(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F1 C38 1.358(6) . ? F2 C38 1.323(6) . ? F3 C39 1.323(5) . ? F4 C39 1.330(7) . ? F5 C39 1.296(7) . ? F6 C40 1.393(8) . ? F7A C41B 0.804(10) . ? F7A F8B 0.850(9) . ? F7A F9B 1.388(11) . ? F7A C40 1.662(12) . ? F7B F8A 0.731(9) . ? F7B C41A 0.953(15) . ? F7B C40 1.368(12) . ? F8A C41A 1.308(14) . ? F8B C41B 1.350(14) . ? F9A C41A 1.263(14) . ? F9A F9B 1.644(11) . ? F9B C41B 1.336(13) . ? F9B C41A 1.841(14) . ? F10A C41A 1.366(13) . ? F10A F10B 1.462(10) . ? F10B C41B 1.307(10) . ? F11A F11B 1.103(15) . ? F11A F12B 1.126(19) . ? F11A C42 1.303(5) . ? F11B C42 1.245(13) . ? F11B F12A 1.284(15) . ? F12A C42 1.396(5) . ? F12A F17B 1.700(17) . ? F12A F14B 1.747(17) . ? F12B C42 1.643(13) . ? F13 C43 1.311(6) . ? F14A F15B 1.31(2) . ? F14A C43 1.392(7) . ? F14B F15A 1.251(18) . ? F14B C43 1.645(14) . ? F15A F15B 0.97(2) . ? F15A C43 1.317(7) . ? F15B C43 1.157(17) . ? F16A F17B 0.759(15) . ? F16A C44 1.300(5) . ? F16A F16B 1.493(14) . ? F16B F17A 0.832(12) . ? F16B C44 1.228(11) . ? F17A C44 1.394(5) . ? F17B C44 1.551(15) . ? F18 C45 1.324(5) . ? F19 C45 1.344(6) . ? F20 C45 1.308(6) . ? C1 C9 1.527(6) . ? C1 C2 1.528(5) . ? C1 C6 1.567(6) . ? C1 C38 1.574(5) . ? C2 C3 1.386(5) . ? C2 C12 1.442(5) . ? C3 C15 1.410(6) . ? C3 C4 1.561(6) . ? C4 C5 1.522(7) . ? C4 C17 1.527(7) . ? C4 C40 1.563(6) . ? C5 C6 1.361(7) . ? C5 C20 1.459(6) . ? C6 C7 1.447(6) . ? C7 C8 1.404(8) . ? C7 C22 1.407(6) . ? C8 C25 1.404(7) . ? C8 C9 1.433(6) . ? C9 C10 1.355(6) . ? C10 C27 1.437(5) . ? C10 C11 1.528(5) . ? C11 C12 1.536(5) . ? C11 C29 1.563(5) . ? C11 C42 1.579(5) . ? C12 C13 1.383(5) . ? C13 C14 1.413(5) . ? C13 C31 1.564(4) . ? C14 C15 1.386(5) . ? C14 C33 1.444(5) . ? C15 C16 1.445(6) . ? C16 C35 1.397(6) . ? C16 C17 1.431(7) . ? C17 C18 1.378(6) . ? C18 C37 1.429(7) . ? C18 C19 1.468(8) . ? C19 C19 1.401(10) 7_565 ? C19 C20 1.437(8) . ? C20 C21 1.408(8) . ? C21 C22 1.424(8) . ? C21 C21 1.457(9) 7_565 ? C22 C23 1.436(8) . ? C23 C24 1.405(12) . ? C23 C22 1.436(8) 7_565 ? C24 C25 1.433(7) 7_565 ? C24 C25 1.433(7) . ? C25 C26 1.433(7) . ? C26 C27 1.387(6) . ? C26 C26 1.443(9) 7_565 ? C27 C28 1.437(6) . ? C28 C29 1.398(5) . ? C28 C28 1.405(7) 7_565 ? C29 C30 1.392(5) . ? C30 C30 1.446(7) 7_565 ? C30 C31 1.533(4) . ? C31 C32 1.534(5) . ? C31 C44 1.574(5) . ? C32 C32 1.360(7) 7_565 ? C32 C33 1.426(5) . ? C33 C34 1.386(5) . ? C34 C34 1.428(8) 7_565 ? C34 C35 1.448(6) . ? C35 C36 1.433(6) . ? C36 C37 1.404(11) . ? C36 C35 1.433(6) 7_565 ? C37 C18 1.429(7) 7_565 ? C38 C39 1.525(6) . ? C40 C41B 1.344(11) . ? C40 C41A 1.461(14) . ? C41A C41B 1.764(17) . ? C42 C43 1.499(7) . ? C44 C45 1.520(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C41B F7A F8B 109.3(16) . . ? C41B F7A F9B 69.3(11) . . ? F8B F7A F9B 148.0(10) . . ? C41B F7A C40 53.2(8) . . ? F8B F7A C40 116.4(11) . . ? F9B F7A C40 89.0(6) . . ? F8A F7B C41A 101(2) . . ? F8A F7B C40 168.2(18) . . ? C41A F7B C40 75.6(9) . . ? F7B F8A C41A 45.6(13) . . ? F7A F8B C41B 34.2(8) . . ? C41A F9A F9B 77.4(7) . . ? C41B F9B F7A 34.2(5) . . ? C41B F9B F9A 106.9(7) . . ? F7A F9B F9A 126.2(6) . . ? C41B F9B C41A 65.2(7) . . ? F7A F9B C41A 91.4(6) . . ? F9A F9B C41A 42.0(5) . . ? C41A F10A F10B 104.1(7) . . ? C41B F10B F10A 87.9(7) . . ? F11B F11A F12B 146.5(9) . . ? F11B F11A C42 61.7(7) . . ? F12B F11A C42 84.8(6) . . ? F11A F11B C42 67.1(8) . . ? F11A F11B F12A 129.7(11) . . ? C42 F11B F12A 67.0(7) . . ? F11B F12A C42 55.2(6) . . ? F11B F12A F17B 114.9(8) . . ? C42 F12A F17B 139.2(5) . . ? F11B F12A F14B 133.1(8) . . ? C42 F12A F14B 80.6(5) . . ? F17B F12A F14B 108.6(7) . . ? F11A F12B C42 52.1(6) . . ? F15B F14A C43 50.6(8) . . ? F15A F14B C43 51.9(6) . . ? F15A F14B F12A 131.0(8) . . ? C43 F14B F12A 81.7(6) . . ? F15B F15A F14B 135.0(13) . . ? F15B F15A C43 58.4(11) . . ? F14B F15A C43 79.7(7) . . ? F15A F15B C43 75.8(13) . . ? F15A F15B F14A 143.5(19) . . ? C43 F15B F14A 68.5(12) . . ? F17B F16A C44 94.1(11) . . ? F17B F16A F16B 143.9(11) . . ? C44 F16A F16B 51.6(5) . . ? F17A F16B C44 82.8(9) . . ? F17A F16B F16A 131.2(10) . . ? C44 F16B F16A 56.1(5) . . ? F16B F17A C44 60.9(8) . . ? F16A F17B C44 56.7(10) . . ? F16A F17B F12A 164.4(15) . . ? C44 F17B F12A 138.3(9) . . ? C9 C1 C2 110.9(3) . . ? C9 C1 C6 100.5(3) . . ? C2 C1 C6 108.4(3) . . ? C9 C1 C38 109.8(4) . . ? C2 C1 C38 109.9(3) . . ? C6 C1 C38 116.9(3) . . ? C3 C2 C12 119.4(3) . . ? C3 C2 C1 117.3(3) . . ? C12 C2 C1 121.7(3) . . ? C2 C3 C15 120.7(3) . . ? C2 C3 C4 125.4(4) . . ? C15 C3 C4 108.3(3) . . ? C5 C4 C17 113.4(4) . . ? C5 C4 C3 108.8(4) . . ? C17 C4 C3 100.3(3) . . ? C5 C4 C40 109.6(4) . . ? C17 C4 C40 109.7(4) . . ? C3 C4 C40 114.9(4) . . ? C6 C5 C20 119.5(4) . . ? C6 C5 C4 118.3(4) . . ? C20 C5 C4 120.1(5) . . ? C5 C6 C7 122.1(4) . . ? C5 C6 C1 125.7(4) . . ? C7 C6 C1 106.9(4) . . ? C8 C7 C22 120.2(4) . . ? C8 C7 C6 111.0(4) . . ? C22 C7 C6 119.0(5) . . ? C7 C8 C25 120.7(4) . . ? C7 C8 C9 108.7(4) . . ? C25 C8 C9 120.9(5) . . ? C10 C9 C8 119.6(4) . . ? C10 C9 C1 123.6(3) . . ? C8 C9 C1 110.1(4) . . ? C9 C10 C27 120.1(4) . . ? C9 C10 C11 124.5(3) . . ? C27 C10 C11 109.4(3) . . ? C10 C11 C12 109.9(3) . . ? C10 C11 C29 100.7(3) . . ? C12 C11 C29 108.4(3) . . ? C10 C11 C42 112.6(3) . . ? C12 C11 C42 111.3(3) . . ? C29 C11 C42 113.4(3) . . ? C13 C12 C2 119.4(3) . . ? C13 C12 C11 116.7(3) . . ? C2 C12 C11 122.3(3) . . ? C12 C13 C14 120.3(3) . . ? C12 C13 C31 126.2(3) . . ? C14 C13 C31 108.3(3) . . ? C15 C14 C13 120.5(3) . . ? C15 C14 C33 120.1(3) . . ? C13 C14 C33 110.7(3) . . ? C14 C15 C3 119.7(3) . . ? C14 C15 C16 119.8(3) . . ? C3 C15 C16 111.3(3) . . ? C35 C16 C17 121.7(4) . . ? C35 C16 C15 120.5(4) . . ? C17 C16 C15 106.8(4) . . ? C18 C17 C16 118.7(4) . . ? C18 C17 C4 123.0(5) . . ? C16 C17 C4 110.9(4) . . ? C17 C18 C37 120.7(5) . . ? C17 C18 C19 119.9(5) . . ? C37 C18 C19 108.4(5) . . ? C19 C19 C20 121.6(3) 7_565 . ? C19 C19 C18 107.9(3) 7_565 . ? C20 C19 C18 120.9(4) . . ? C21 C20 C19 115.8(4) . . ? C21 C20 C5 118.6(5) . . ? C19 C20 C5 119.9(5) . . ? C20 C21 C22 121.5(4) . . ? C20 C21 C21 121.0(3) . 7_565 ? C22 C21 C21 107.3(3) . 7_565 ? C7 C22 C21 119.3(5) . . ? C7 C22 C23 119.4(6) . . ? C21 C22 C23 109.4(5) . . ? C24 C23 C22 120.7(4) . . ? C24 C23 C22 120.7(4) . 7_565 ? C22 C23 C22 106.6(8) . 7_565 ? C23 C24 C25 118.8(4) . 7_565 ? C23 C24 C25 118.8(4) . . ? C25 C24 C25 109.1(7) 7_565 . ? C8 C25 C24 120.3(6) . . ? C8 C25 C26 119.0(4) . . ? C24 C25 C26 107.3(4) . . ? C27 C26 C25 118.9(4) . . ? C27 C26 C26 119.9(2) . 7_565 ? C25 C26 C26 108.1(2) . 7_565 ? C26 C27 C10 121.3(4) . . ? C26 C27 C28 120.5(4) . . ? C10 C27 C28 107.6(3) . . ? C29 C28 C28 120.2(2) . 7_565 ? C29 C28 C27 111.2(3) . . ? C28 C28 C27 119.6(2) 7_565 . ? C30 C29 C28 120.5(3) . . ? C30 C29 C11 126.2(3) . . ? C28 C29 C11 108.2(3) . . ? C29 C30 C30 119.3(2) . 7_565 ? C29 C30 C31 116.5(3) . . ? C30 C30 C31 122.19(17) 7_565 . ? C30 C31 C32 110.3(3) . . ? C30 C31 C13 108.6(3) . . ? C32 C31 C13 100.0(3) . . ? C30 C31 C44 112.7(3) . . ? C32 C31 C44 108.8(3) . . ? C13 C31 C44 115.6(3) . . ? C32 C32 C33 119.5(2) 7_565 . ? C32 C32 C31 124.10(17) 7_565 . ? C33 C32 C31 110.3(3) . . ? C34 C33 C32 121.6(3) . . ? C34 C33 C14 120.3(3) . . ? C32 C33 C14 107.5(3) . . ? C33 C34 C34 118.8(2) . 7_565 ? C33 C34 C35 120.1(4) . . ? C34 C34 C35 107.9(2) 7_565 . ? C16 C35 C36 119.0(5) . . ? C16 C35 C34 119.3(3) . . ? C36 C35 C34 108.3(4) . . ? C37 C36 C35 119.2(4) . . ? C37 C36 C35 119.2(4) . 7_565 ? C35 C36 C35 107.7(5) . 7_565 ? C36 C37 C18 120.5(3) . 7_565 ? C36 C37 C18 120.5(3) . . ? C18 C37 C18 107.4(7) 7_565 . ? F2 C38 F1 107.5(4) . . ? F2 C38 C39 107.8(4) . . ? F1 C38 C39 105.2(4) . . ? F2 C38 C1 110.4(4) . . ? F1 C38 C1 108.3(4) . . ? C39 C38 C1 117.1(4) . . ? F5 C39 F3 109.2(5) . . ? F5 C39 F4 104.4(4) . . ? F3 C39 F4 108.0(4) . . ? F5 C39 C38 111.6(4) . . ? F3 C39 C38 110.5(4) . . ? F4 C39 C38 112.9(5) . . ? C41B C40 F7B 112.3(8) . . ? C41B C40 F6 99.0(6) . . ? F7B C40 F6 95.0(8) . . ? C41B C40 C41A 77.8(8) . . ? F7B C40 C41A 39.2(7) . . ? F6 C40 C41A 119.3(7) . . ? C41B C40 C4 127.4(8) . . ? F7B C40 C4 108.2(5) . . ? F6 C40 C4 109.6(5) . . ? C41A C40 C4 119.9(7) . . ? C41B C40 F7A 28.6(4) . . ? F7B C40 F7A 135.3(8) . . ? F6 C40 F7A 108.5(6) . . ? C41A C40 F7A 96.4(7) . . ? C4 C40 F7A 99.2(5) . . ? F7B C41A F9A 135.0(15) . . ? F7B C41A F8A 33.2(9) . . ? F9A C41A F8A 112.5(11) . . ? F7B C41A F10A 109.4(13) . . ? F9A C41A F10A 109.0(10) . . ? F8A C41A F10A 106.1(9) . . ? F7B C41A C40 65.2(10) . . ? F9A C41A C40 121.8(9) . . ? F8A C41A C40 97.8(9) . . ? F10A C41A C40 108.3(10) . . ? F7B C41A C41B 108.3(13) . . ? F9A C41A C41B 103.7(9) . . ? F8A C41A C41B 140.7(11) . . ? F10A C41A C41B 74.7(7) . . ? C40 C41A C41B 48.1(6) . . ? F7B C41A F9B 145.1(12) . . ? F9A C41A F9B 60.6(7) . . ? F8A C41A F9B 168.8(10) . . ? F10A C41A F9B 85.0(7) . . ? C40 C41A F9B 80.2(7) . . ? C41B C41A F9B 43.4(5) . . ? F7A C41B F10B 139.0(12) . . ? F7A C41B F9B 76.5(11) . . ? F10B C41B F9B 107.5(9) . . ? F7A C41B C40 98.2(10) . . ? F10B C41B C40 118.3(9) . . ? F9B C41B C40 106.5(8) . . ? F7A C41B F8B 36.5(9) . . ? F10B C41B F8B 109.2(8) . . ? F9B C41B F8B 106.9(9) . . ? C40 C41B F8B 107.9(9) . . ? F7A C41B C41A 126.3(12) . . ? F10B C41B C41A 91.9(8) . . ? F9B C41B C41A 71.4(8) . . ? C40 C41B C41A 54.0(6) . . ? F8B C41B C41A 157.9(8) . . ? F11B C42 F11A 51.2(7) . . ? F11B C42 F12A 57.8(7) . . ? F11A C42 F12A 106.4(4) . . ? F11B C42 C43 130.5(6) . . ? F11A C42 C43 110.3(4) . . ? F12A C42 C43 100.1(4) . . ? F11B C42 C11 111.1(6) . . ? F11A C42 C11 111.5(4) . . ? F12A C42 C11 109.0(3) . . ? C43 C42 C11 118.3(4) . . ? F11B C42 F12B 94.3(10) . . ? F11A C42 F12B 43.0(7) . . ? F12A C42 F12B 146.0(7) . . ? C43 C42 F12B 83.2(6) . . ? C11 C42 F12B 98.5(5) . . ? F15B C43 F13 124.3(8) . . ? F15B C43 F15A 45.8(10) . . ? F13 C43 F15A 109.1(4) . . ? F15B C43 F14A 60.9(12) . . ? F13 C43 F14A 105.0(4) . . ? F15A C43 F14A 106.4(6) . . ? F15B C43 C42 124.5(7) . . ? F13 C43 C42 111.2(5) . . ? F15A C43 C42 115.9(4) . . ? F14A C43 C42 108.6(4) . . ? F15B C43 F14B 92.9(13) . . ? F13 C43 F14B 93.6(6) . . ? F15A C43 F14B 48.4(6) . . ? F14A C43 F14B 153.3(8) . . ? C42 C43 F14B 81.2(6) . . ? F16B C44 F16A 72.3(7) . . ? F16B C44 F17A 36.3(6) . . ? F16A C44 F17A 104.8(3) . . ? F16B C44 C45 126.4(6) . . ? F16A C44 C45 109.6(3) . . ? F17A C44 C45 100.2(3) . . ? F16B C44 F17B 100.9(8) . . ? F16A C44 F17B 29.2(5) . . ? F17A C44 F17B 133.9(6) . . ? C45 C44 F17B 97.4(6) . . ? F16B C44 C31 107.9(5) . . ? F16A C44 C31 114.7(3) . . ? F17A C44 C31 108.3(3) . . ? C45 C44 C31 117.6(3) . . ? F17B C44 C31 100.5(6) . . ? F20 C45 F18 109.4(4) . . ? F20 C45 F19 107.3(4) . . ? F18 C45 F19 107.7(4) . . ? F20 C45 C44 111.8(4) . . ? F18 C45 C44 109.9(4) . . ? F19 C45 C44 110.7(4) . . ? _diffrn_measured_fraction_theta_max 0.835 _diffrn_reflns_theta_full 32.60 _diffrn_measured_fraction_theta_full 0.922 _refine_diff_density_max 0.713 _refine_diff_density_min -0.672 _refine_diff_density_rms 0.075 # Attachment '8-VII.CIF' data_9p1p11a _database_code_depnum_ccdc_archive 'CCDC 715474' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C86 F40' _chemical_formula_weight 1792.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.96290(10) _cell_length_b 14.80440(10) _cell_length_c 21.7315(2) _cell_angle_alpha 109.8182(3) _cell_angle_beta 93.5762(4) _cell_angle_gamma 103.4883(5) _cell_volume 2897.00(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 29000 _cell_measurement_theta_min 4 _cell_measurement_theta_max 34 _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.055 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1752 _exptl_absorpt_coefficient_mu 0.5044 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90500 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL14.2, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33701 _diffrn_reflns_av_R_equivalents 0.0369 _diffrn_reflns_av_sigmaI/netI 0.0268 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.89 _diffrn_reflns_theta_max 37.07 _reflns_number_total 10389 _reflns_number_gt 9566 _reflns_threshold_expression >2sigma(I) _computing_data_collection DENZO _computing_cell_refinement HKL2000 _computing_data_reduction HKL2000 _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10389 _refine_ls_number_parameters 1135 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0510 _refine_ls_R_factor_gt 0.0501 _refine_ls_wR_factor_ref 0.1212 _refine_ls_wR_factor_gt 0.1206 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group F1 F 1.32278(17) 0.82444(10) -0.01553(6) 0.0251(3) Uani 1 1 d . . . F2 F 1.16787(16) 0.68085(11) -0.04987(6) 0.0286(4) Uani 1 1 d . . . F3 F 1.42570(18) 0.66894(12) -0.06666(7) 0.0321(4) Uani 1 1 d . . . F4 F 1.50266(18) 0.74709(15) 0.03687(7) 0.0391(4) Uani 1 1 d . . . F5 F 1.3487(2) 0.60417(13) 0.00297(11) 0.0497(5) Uani 1 1 d . . . F6 F 1.14174(19) 0.36327(10) 0.19256(7) 0.0303(4) Uani 1 1 d . . . F7 F 1.10473(19) 0.37265(10) 0.09680(7) 0.0316(4) Uani 1 1 d . . . F8 F 1.3465(2) 0.33952(11) 0.12103(11) 0.0473(5) Uani 1 1 d . . . F9 F 1.3782(3) 0.48709(13) 0.11867(14) 0.0639(7) Uani 1 1 d . . . F10 F 1.4105(2) 0.46951(14) 0.21166(13) 0.0626(7) Uani 1 1 d . . . F11 F 1.41265(16) 1.14490(10) 0.14209(6) 0.0256(3) Uani 1 1 d . . . F12 F 1.1679(2) 1.00750(12) -0.00020(8) 0.0409(5) Uani 1 1 d . . . F13 F 1.32497(17) 1.14713(11) 0.02599(7) 0.0282(3) Uani 1 1 d . . . F14 F 1.41054(17) 1.00975(10) 0.06129(7) 0.0264(3) Uani 1 1 d . . . F15 F 1.1531(2) 1.13613(13) 0.08092(10) 0.0403(4) Uani 1 1 d . . . F16 F 1.28073(16) 0.55404(10) 0.40636(6) 0.0227(3) Uani 1 1 d . . . F17 F 1.16944(16) 0.43455(9) 0.31627(6) 0.0204(3) Uani 1 1 d . . . F18 F 1.0362(2) 0.54584(11) 0.45867(8) 0.0374(4) Uani 1 1 d . . . F19 F 1.09496(19) 0.40794(11) 0.42720(7) 0.0293(4) Uani 1 1 d . . . F20 F 0.92727(18) 0.42500(13) 0.36887(9) 0.0371(4) Uani 1 1 d . . . F21 F 1.48948(15) 1.21128(9) 0.26639(6) 0.0199(3) Uani 1 1 d . . . F22 F 1.30352(16) 1.25946(9) 0.24933(6) 0.0210(3) Uani 1 1 d . . . F23 F 1.44998(16) 1.24445(10) 0.39428(6) 0.0236(3) Uani 1 1 d . . . F24 F 1.27145(17) 1.29744(10) 0.37815(7) 0.0239(3) Uani 1 1 d . . . F25 F 1.47376(17) 1.37129(10) 0.36419(7) 0.0279(3) Uani 1 1 d . . . F26 F 1.02132(16) 1.23696(9) 0.25928(7) 0.0235(3) Uani 1 1 d . . . F27 F 0.82359(18) 1.17465(10) 0.28656(7) 0.0270(3) Uani 1 1 d . . . F28 F 0.7975(2) 1.24781(11) 0.19030(8) 0.0341(4) Uani 1 1 d . . . F29 F 0.7092(2) 1.08846(13) 0.15552(10) 0.0451(5) Uani 1 1 d . . . F30 F 0.9052(2) 1.14993(13) 0.12896(7) 0.0375(4) Uani 1 1 d . . . F31 F 0.68411(17) 0.79010(10) 0.46470(7) 0.0244(3) Uani 1 1 d . . . F32 F 0.84554(16) 0.74207(10) 0.50682(6) 0.0236(3) Uani 1 1 d . . . F33 F 0.58506(17) 0.61843(11) 0.48291(7) 0.0276(3) Uani 1 1 d . . . F34 F 0.7284(2) 0.55093(11) 0.42573(9) 0.0378(4) Uani 1 1 d . . . F35 F 0.57037(18) 0.59356(12) 0.37918(7) 0.0365(4) Uani 1 1 d . . . F36 F 1.27575(19) 0.70940(10) 0.49773(7) 0.0309(4) Uani 1 1 d . . . F37 F 1.10860(16) 0.77400(12) 0.53463(6) 0.0299(4) Uani 1 1 d . . . F38 F 1.35101(15) 0.87582(10) 0.60635(6) 0.0215(3) Uani 1 1 d . . . F39 F 1.44760(16) 0.88746(11) 0.52222(6) 0.0271(3) Uani 1 1 d . . . F40 F 1.28781(17) 0.96124(10) 0.55303(6) 0.0260(3) Uani 1 1 d . . . C1 C 0.9951(2) 0.66154(14) 0.06459(9) 0.0138(4) Uani 1 1 d . . . C2 C 0.8995(2) 0.60274(14) 0.09131(9) 0.0137(4) Uani 1 1 d . . . C3 C 0.9587(2) 0.54739(14) 0.12218(9) 0.0136(4) Uani 1 1 d . . . C4 C 1.1032(2) 0.56314(14) 0.13525(9) 0.0130(4) Uani 1 1 d . . . C5 C 1.1967(2) 0.63706(15) 0.12039(9) 0.0136(4) Uani 1 1 d . . . C6 C 1.1394(2) 0.67669(14) 0.07785(9) 0.0134(4) Uani 1 1 d . . . C7 C 1.2163(2) 0.77062(15) 0.06537(9) 0.0135(4) Uani 1 1 d . . . C8 C 1.0977(2) 0.81917(15) 0.06140(9) 0.0141(4) Uani 1 1 d . . . C9 C 0.9677(2) 0.74889(15) 0.05506(9) 0.0141(4) Uani 1 1 d . . . C10 C 0.8531(2) 0.77969(15) 0.07719(9) 0.0147(4) Uani 1 1 d . . . C11 C 0.7606(2) 0.72517(15) 0.10945(9) 0.0143(4) Uani 1 1 d . . . C12 C 0.7786(2) 0.63543(15) 0.11440(9) 0.0141(4) Uani 1 1 d . . . C13 C 0.7237(2) 0.60978(15) 0.16673(10) 0.0141(4) Uani 1 1 d . . . C14 C 0.7788(2) 0.54587(14) 0.19373(10) 0.0136(4) Uani 1 1 d . . . C15 C 0.8940(2) 0.51490(14) 0.17185(10) 0.0136(4) Uani 1 1 d . . . C16 C 0.9989(2) 0.50844(14) 0.21667(10) 0.0134(4) Uani 1 1 d . . . C17 C 1.1381(2) 0.52277(14) 0.18927(10) 0.0135(4) Uani 1 1 d . . . C18 C 1.2461(2) 0.60444(14) 0.24359(10) 0.0127(4) Uani 1 1 d . . . C19 C 1.3384(2) 0.68594(14) 0.23045(10) 0.0124(4) Uani 1 1 d . . . C20 C 1.3222(2) 0.70200(15) 0.17047(9) 0.0124(4) Uani 1 1 d . . . C21 C 1.3742(2) 0.80027(15) 0.17320(9) 0.0121(4) Uani 1 1 d . . . C22 C 1.3212(2) 0.83894(15) 0.12591(9) 0.0129(4) Uani 1 1 d . . . C23 C 1.3342(2) 0.93854(15) 0.15653(9) 0.0135(4) Uani 1 1 d . . . C24 C 1.2462(2) 0.99580(14) 0.13465(9) 0.0133(4) Uani 1 1 d . . . C25 C 1.1105(2) 0.91978(15) 0.09296(9) 0.0140(4) Uani 1 1 d . . . C26 C 0.9952(2) 0.95113(15) 0.11893(10) 0.0147(4) Uani 1 1 d . . . C27 C 0.8666(2) 0.88376(15) 0.10932(10) 0.0148(4) Uani 1 1 d . . . C28 C 0.7825(2) 0.89413(16) 0.16305(10) 0.0150(4) Uani 1 1 d . . . C29 C 0.7175(2) 0.79550(15) 0.16186(10) 0.0148(4) Uani 1 1 d . . . C30 C 0.6902(2) 0.77798(15) 0.22044(10) 0.0139(4) Uani 1 1 d . . . C31 C 0.6807(2) 0.68034(15) 0.21917(10) 0.0141(4) Uani 1 1 d . . . C32 C 0.7092(2) 0.66172(15) 0.27899(10) 0.0136(4) Uani 1 1 d . . . C33 C 0.7684(2) 0.57644(14) 0.26278(10) 0.0141(4) Uani 1 1 d . . . C34 C 0.8762(2) 0.57640(14) 0.30630(9) 0.0135(4) Uani 1 1 d . . . C35 C 0.9896(2) 0.53926(14) 0.28323(10) 0.0133(4) Uani 1 1 d . . . C36 C 1.1167(2) 0.58860(14) 0.33861(9) 0.0134(4) Uani 1 1 d . . . C37 C 1.2367(2) 0.63307(14) 0.30945(10) 0.0125(4) Uani 1 1 d . . . C38 C 1.3202(2) 0.73617(15) 0.34166(9) 0.0124(4) Uani 1 1 d . . . C39 C 1.3854(2) 0.76713(15) 0.29195(10) 0.0124(4) Uani 1 1 d . . . C40 C 1.4155(2) 0.86666(15) 0.29532(9) 0.0125(4) Uani 1 1 d . . . C41 C 1.4216(2) 0.88143(15) 0.23459(10) 0.0125(4) Uani 1 1 d . . . C42 C 1.3941(2) 0.96784(14) 0.22567(10) 0.0130(4) Uani 1 1 d . . . C43 C 1.3570(2) 1.03713(14) 0.27648(9) 0.0128(4) Uani 1 1 d . . . C44 C 1.2685(2) 1.10451(14) 0.26625(9) 0.0132(4) Uani 1 1 d . . . C45 C 1.1879(2) 1.05765(14) 0.19542(9) 0.0132(4) Uani 1 1 d . . . C46 C 1.0476(2) 1.03579(14) 0.18214(10) 0.0143(4) Uani 1 1 d . . . C47 C 0.9508(2) 1.06281(15) 0.23301(10) 0.0143(4) Uani 1 1 d . . . C48 C 0.8255(2) 0.97273(15) 0.22212(10) 0.0143(4) Uani 1 1 d . . . C49 C 0.8118(2) 0.95494(15) 0.28247(10) 0.0140(4) Uani 1 1 d . . . C50 C 0.7399(2) 0.86070(15) 0.28318(10) 0.0141(4) Uani 1 1 d . . . C51 C 0.7753(2) 0.83949(15) 0.34020(10) 0.0142(4) Uani 1 1 d . . . C52 C 0.7525(2) 0.73959(15) 0.33828(10) 0.0140(4) Uani 1 1 d . . . C53 C 0.8467(2) 0.73663(14) 0.39596(9) 0.0133(4) Uani 1 1 d . . . C54 C 0.9286(2) 0.65972(14) 0.37015(9) 0.0131(4) Uani 1 1 d . . . C55 C 1.0662(2) 0.67450(14) 0.38767(9) 0.0130(4) Uani 1 1 d . . . C56 C 1.1636(2) 0.77684(14) 0.43073(9) 0.0131(4) Uani 1 1 d . . . C57 C 1.2834(2) 0.80408(14) 0.39333(9) 0.0130(4) Uani 1 1 d . . . C58 C 1.3001(2) 0.90398(14) 0.39435(9) 0.0130(4) Uani 1 1 d . . . C59 C 1.3709(2) 0.93786(14) 0.34843(9) 0.0125(4) Uani 1 1 d . . . C60 C 1.3368(2) 1.01899(14) 0.33647(9) 0.0124(4) Uani 1 1 d . . . C61 C 1.2193(2) 1.05087(14) 0.35910(9) 0.0130(4) Uani 1 1 d . . . C62 C 1.1648(2) 1.09213(14) 0.31452(9) 0.0133(4) Uani 1 1 d . . . C63 C 1.0248(2) 1.07416(14) 0.30048(9) 0.0139(4) Uani 1 1 d . . . C64 C 0.9323(2) 1.01632(14) 0.32992(10) 0.0139(4) Uani 1 1 d . . . C65 C 0.9835(2) 0.98494(14) 0.37954(9) 0.0133(4) Uani 1 1 d . . . C66 C 0.8952(2) 0.90101(15) 0.38791(9) 0.0139(4) Uani 1 1 d . . . C67 C 0.9496(2) 0.84104(14) 0.41789(9) 0.0137(4) Uani 1 1 d . . . C68 C 1.0899(2) 0.85780(14) 0.43203(9) 0.0133(4) Uani 1 1 d . . . C69 C 1.1828(2) 0.93548(14) 0.41676(9) 0.0131(4) Uani 1 1 d . . . C70 C 1.1318(2) 1.00329(14) 0.39455(9) 0.0135(4) Uani 1 1 d . . . C71 C 1.2749(3) 0.74282(16) -0.00101(10) 0.0175(5) Uani 1 1 d . . . C72 C 1.3892(3) 0.68993(18) -0.00675(11) 0.0233(5) Uani 1 1 d . . . C73 C 1.1778(2) 0.42224(15) 0.15802(10) 0.0151(4) Uani 1 1 d . . . C74 C 1.3307(3) 0.43002(19) 0.15214(17) 0.0375(7) Uani 1 1 d . . . C75 C 1.3282(3) 1.05938(15) 0.09794(10) 0.0167(5) Uani 1 1 d . . . C76 C 1.2409(3) 1.08832(18) 0.05035(12) 0.0235(5) Uani 1 1 d . . . C77 C 1.1558(3) 0.51350(15) 0.36711(10) 0.0158(4) Uani 1 1 d . . . C78 C 1.0507(3) 0.47222(17) 0.40632(12) 0.0227(5) Uani 1 1 d . . . C79 C 1.3623(2) 1.21368(15) 0.28352(10) 0.0150(4) Uani 1 1 d . . . C80 C 1.3886(3) 1.28343(15) 0.35689(10) 0.0183(5) Uani 1 1 d . . . C81 C 0.9066(3) 1.15881(16) 0.23928(11) 0.0181(5) Uani 1 1 d . . . C82 C 0.8272(3) 1.16093(17) 0.17697(12) 0.0255(5) Uani 1 1 d . . . C83 C 0.7606(3) 0.72311(16) 0.45073(10) 0.0164(4) Uani 1 1 d . . . C84 C 0.6580(3) 0.61915(17) 0.43418(11) 0.0217(5) Uani 1 1 d . . . C85 C 1.2167(3) 0.78374(15) 0.50136(10) 0.0166(5) Uani 1 1 d . . . C86 C 1.3282(3) 0.87913(16) 0.54635(10) 0.0165(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F1 0.0379(10) 0.0239(7) 0.0159(6) 0.0100(5) 0.0095(6) 0.0077(6) F2 0.0206(8) 0.0371(8) 0.0106(6) -0.0062(5) -0.0014(5) -0.0013(6) F3 0.0317(10) 0.0407(9) 0.0222(7) 0.0056(6) 0.0147(6) 0.0127(7) F4 0.0221(10) 0.0718(12) 0.0217(7) 0.0118(7) 0.0021(6) 0.0177(8) F5 0.0640(15) 0.0396(9) 0.0741(13) 0.0354(9) 0.0507(11) 0.0349(9) F6 0.0527(12) 0.0194(7) 0.0280(7) 0.0122(6) 0.0175(7) 0.0187(7) F7 0.0449(11) 0.0199(7) 0.0195(7) -0.0070(5) -0.0093(6) 0.0140(6) F8 0.0320(12) 0.0176(7) 0.0869(14) 0.0049(8) 0.0289(9) 0.0125(7) F9 0.0536(15) 0.0305(9) 0.1201(19) 0.0302(11) 0.0637(14) 0.0175(9) F10 0.0298(13) 0.0346(10) 0.0940(16) -0.0102(10) -0.0239(11) 0.0133(8) F11 0.0283(9) 0.0222(7) 0.0152(6) 0.0044(5) -0.0017(5) -0.0089(6) F12 0.0471(11) 0.0375(9) 0.0270(8) 0.0202(7) -0.0190(7) -0.0158(8) F13 0.0331(9) 0.0268(7) 0.0265(7) 0.0185(6) 0.0008(6) -0.0007(6) F14 0.0347(10) 0.0275(7) 0.0249(7) 0.0141(6) 0.0161(6) 0.0137(6) F15 0.0357(11) 0.0481(10) 0.0613(11) 0.0413(9) 0.0172(8) 0.0220(8) F16 0.0244(9) 0.0209(6) 0.0217(6) 0.0090(5) -0.0054(5) 0.0046(6) F17 0.0286(9) 0.0150(6) 0.0186(6) 0.0042(5) 0.0059(5) 0.0100(5) F18 0.0691(14) 0.0312(8) 0.0324(8) 0.0213(7) 0.0328(8) 0.0309(8) F19 0.0432(11) 0.0270(7) 0.0344(8) 0.0228(6) 0.0182(7) 0.0202(7) F20 0.0245(10) 0.0396(9) 0.0561(10) 0.0325(8) 0.0090(7) 0.0022(7) F21 0.0182(8) 0.0166(6) 0.0199(6) 0.0038(5) 0.0027(5) -0.0002(5) F22 0.0282(9) 0.0145(6) 0.0202(6) 0.0090(5) -0.0032(5) 0.0032(5) F23 0.0320(9) 0.0180(6) 0.0158(6) 0.0024(5) -0.0061(5) 0.0053(6) F24 0.0275(9) 0.0183(6) 0.0225(7) 0.0019(5) 0.0051(5) 0.0079(6) F25 0.0363(10) 0.0116(6) 0.0249(7) 0.0010(5) 0.0003(6) -0.0044(6) F26 0.0274(9) 0.0126(6) 0.0269(7) 0.0053(5) -0.0021(6) 0.0032(5) F27 0.0335(10) 0.0251(7) 0.0306(7) 0.0116(6) 0.0146(6) 0.0184(6) F28 0.0454(12) 0.0279(8) 0.0377(8) 0.0148(6) 0.0026(7) 0.0227(7) F29 0.0343(11) 0.0341(9) 0.0615(11) 0.0209(8) -0.0226(8) 0.0017(8) F30 0.0557(13) 0.0461(9) 0.0217(7) 0.0143(7) 0.0059(7) 0.0314(8) F31 0.0278(9) 0.0229(7) 0.0256(7) 0.0072(5) 0.0152(6) 0.0122(6) F32 0.0229(8) 0.0311(7) 0.0126(6) 0.0074(5) 0.0014(5) 0.0005(6) F33 0.0289(9) 0.0288(7) 0.0198(7) 0.0068(6) 0.0116(6) -0.0011(6) F34 0.0408(11) 0.0198(7) 0.0572(10) 0.0155(7) 0.0264(8) 0.0091(7) F35 0.0318(10) 0.0404(9) 0.0211(7) 0.0095(6) -0.0027(6) -0.0161(7) F36 0.0523(11) 0.0171(6) 0.0202(7) 0.0038(5) -0.0123(6) 0.0124(6) F37 0.0232(9) 0.0452(9) 0.0149(6) 0.0134(6) 0.0005(5) -0.0056(7) F38 0.0247(8) 0.0255(7) 0.0101(6) 0.0048(5) -0.0039(5) 0.0033(6) F39 0.0167(8) 0.0396(8) 0.0160(6) 0.0039(6) 0.0003(5) 0.0010(6) F40 0.0377(10) 0.0156(6) 0.0183(6) -0.0014(5) -0.0063(6) 0.0096(6) C1 0.0162(12) 0.0120(9) 0.0075(8) -0.0018(7) -0.0010(7) 0.0020(8) C2 0.0146(12) 0.0117(9) 0.0084(8) -0.0013(7) -0.0023(7) 0.0003(8) C3 0.0160(12) 0.0095(9) 0.0095(9) -0.0022(7) 0.0004(7) 0.0015(8) C4 0.0159(12) 0.0098(9) 0.0099(9) -0.0010(7) 0.0021(7) 0.0043(8) C5 0.0153(12) 0.0119(9) 0.0103(9) 0.0001(7) 0.0020(7) 0.0038(8) C6 0.0159(12) 0.0120(9) 0.0086(8) -0.0005(7) 0.0019(7) 0.0029(8) C7 0.0150(12) 0.0129(9) 0.0095(9) 0.0015(7) 0.0006(7) 0.0020(8) C8 0.0168(13) 0.0161(10) 0.0077(8) 0.0033(7) -0.0003(7) 0.0035(8) C9 0.0147(12) 0.0154(9) 0.0077(8) 0.0012(7) -0.0030(7) 0.0016(8) C10 0.0143(12) 0.0166(10) 0.0096(9) 0.0030(7) -0.0057(7) 0.0020(8) C11 0.0099(12) 0.0165(9) 0.0115(9) 0.0015(7) -0.0046(7) 0.0011(8) C12 0.0115(12) 0.0132(9) 0.0104(9) -0.0007(7) -0.0044(7) -0.0008(8) C13 0.0102(12) 0.0120(9) 0.0131(9) -0.0006(7) -0.0027(7) -0.0011(8) C14 0.0119(12) 0.0102(9) 0.0126(9) 0.0000(7) -0.0014(7) -0.0012(7) C15 0.0139(12) 0.0086(8) 0.0129(9) 0.0001(7) -0.0002(7) -0.0006(7) C16 0.0142(12) 0.0073(8) 0.0160(9) 0.0018(7) 0.0014(7) 0.0013(7) C17 0.0147(12) 0.0108(9) 0.0125(9) 0.0016(7) 0.0017(7) 0.0028(8) C18 0.0119(12) 0.0105(9) 0.0151(9) 0.0033(7) 0.0006(7) 0.0043(8) C19 0.0089(12) 0.0127(9) 0.0147(9) 0.0033(7) 0.0011(7) 0.0039(8) C20 0.0102(12) 0.0142(9) 0.0119(9) 0.0022(7) 0.0028(7) 0.0051(8) C21 0.0079(11) 0.0158(9) 0.0113(9) 0.0034(7) 0.0016(7) 0.0032(8) C22 0.0112(12) 0.0151(9) 0.0112(9) 0.0040(7) 0.0021(7) 0.0023(8) C23 0.0128(12) 0.0142(9) 0.0114(9) 0.0038(7) 0.0004(7) 0.0012(8) C24 0.0157(12) 0.0125(9) 0.0095(9) 0.0025(7) -0.0007(7) 0.0027(8) C25 0.0160(12) 0.0152(9) 0.0100(9) 0.0050(7) -0.0017(7) 0.0032(8) C26 0.0176(13) 0.0145(9) 0.0115(9) 0.0051(7) -0.0025(7) 0.0040(8) C27 0.0141(13) 0.0180(10) 0.0118(9) 0.0048(7) -0.0032(7) 0.0057(8) C28 0.0117(12) 0.0176(10) 0.0154(9) 0.0055(8) -0.0023(7) 0.0053(8) C29 0.0096(12) 0.0163(10) 0.0152(9) 0.0030(8) -0.0034(7) 0.0027(8) C30 0.0062(12) 0.0153(9) 0.0181(10) 0.0032(8) -0.0003(7) 0.0039(8) C31 0.0083(12) 0.0150(9) 0.0145(9) 0.0021(7) -0.0012(7) 0.0005(8) C32 0.0089(12) 0.0138(9) 0.0150(9) 0.0033(7) 0.0024(7) 0.0001(8) C33 0.0131(12) 0.0105(9) 0.0145(9) 0.0022(7) 0.0023(7) -0.0007(8) C34 0.0160(12) 0.0094(9) 0.0118(9) 0.0022(7) 0.0020(7) -0.0003(8) C35 0.0146(12) 0.0086(8) 0.0150(9) 0.0039(7) 0.0005(7) 0.0008(7) C36 0.0160(12) 0.0107(9) 0.0122(9) 0.0031(7) 0.0015(7) 0.0029(8) C37 0.0120(12) 0.0108(9) 0.0139(9) 0.0037(7) -0.0011(7) 0.0035(8) C38 0.0104(12) 0.0137(9) 0.0121(9) 0.0050(7) -0.0028(7) 0.0021(8) C39 0.0083(11) 0.0144(9) 0.0132(9) 0.0036(7) -0.0013(7) 0.0038(8) C40 0.0084(11) 0.0135(9) 0.0124(9) 0.0036(7) -0.0034(7) -0.0001(7) C41 0.0084(11) 0.0132(9) 0.0139(9) 0.0036(7) 0.0006(7) 0.0011(7) C42 0.0110(12) 0.0123(9) 0.0131(9) 0.0048(7) -0.0010(7) -0.0008(8) C43 0.0110(12) 0.0116(9) 0.0117(9) 0.0032(7) -0.0032(7) -0.0017(7) C44 0.0154(12) 0.0105(9) 0.0103(9) 0.0017(7) -0.0016(7) 0.0013(8) C45 0.0167(12) 0.0109(9) 0.0115(9) 0.0045(7) -0.0006(7) 0.0026(8) C46 0.0197(13) 0.0110(9) 0.0125(9) 0.0048(7) -0.0002(8) 0.0046(8) C47 0.0153(13) 0.0134(9) 0.0138(9) 0.0040(7) -0.0006(7) 0.0052(8) C48 0.0117(12) 0.0135(9) 0.0178(10) 0.0046(8) -0.0003(7) 0.0057(8) C49 0.0129(12) 0.0141(9) 0.0144(9) 0.0017(7) 0.0016(7) 0.0078(8) C50 0.0099(12) 0.0159(10) 0.0153(10) 0.0025(8) 0.0015(7) 0.0061(8) C51 0.0119(12) 0.0146(9) 0.0144(9) 0.0019(7) 0.0048(7) 0.0047(8) C52 0.0101(12) 0.0159(10) 0.0147(9) 0.0044(8) 0.0033(7) 0.0030(8) C53 0.0133(12) 0.0130(9) 0.0115(9) 0.0024(7) 0.0033(7) 0.0023(8) C54 0.0173(13) 0.0111(9) 0.0102(9) 0.0042(7) 0.0031(7) 0.0022(8) C55 0.0171(12) 0.0098(9) 0.0109(9) 0.0036(7) 0.0010(7) 0.0020(8) C56 0.0154(12) 0.0115(9) 0.0088(9) 0.0015(7) -0.0009(7) 0.0012(8) C57 0.0131(12) 0.0128(9) 0.0103(9) 0.0036(7) -0.0037(7) 0.0005(8) C58 0.0136(12) 0.0120(9) 0.0088(9) 0.0011(7) -0.0046(7) 0.0008(8) C59 0.0094(11) 0.0123(9) 0.0114(9) 0.0019(7) -0.0035(7) -0.0003(7) C60 0.0131(12) 0.0087(8) 0.0099(9) 0.0002(7) -0.0036(7) -0.0014(7) C61 0.0157(12) 0.0082(8) 0.0088(8) -0.0014(7) -0.0031(7) -0.0003(7) C62 0.0173(13) 0.0087(8) 0.0115(9) 0.0010(7) 0.0010(7) 0.0037(8) C63 0.0189(13) 0.0098(9) 0.0113(9) 0.0010(7) 0.0010(7) 0.0055(8) C64 0.0161(13) 0.0109(9) 0.0135(9) 0.0011(7) 0.0030(7) 0.0062(8) C65 0.0172(13) 0.0098(9) 0.0099(9) -0.0006(7) 0.0023(7) 0.0048(8) C66 0.0160(12) 0.0135(9) 0.0104(9) 0.0008(7) 0.0046(7) 0.0054(8) C67 0.0187(13) 0.0113(9) 0.0084(8) 0.0007(7) 0.0032(7) 0.0032(8) C68 0.0183(13) 0.0113(9) 0.0076(8) 0.0011(7) 0.0009(7) 0.0025(8) C69 0.0152(12) 0.0113(9) 0.0070(8) -0.0004(7) -0.0027(7) -0.0003(8) C70 0.0177(13) 0.0103(9) 0.0085(8) -0.0006(7) 0.0000(7) 0.0029(8) C71 0.0183(13) 0.0174(10) 0.0111(9) 0.0021(8) -0.0002(8) -0.0003(9) C72 0.0227(15) 0.0295(12) 0.0193(11) 0.0090(9) 0.0099(9) 0.0081(10) C73 0.0164(13) 0.0113(9) 0.0148(9) 0.0020(7) 0.0013(8) 0.0030(8) C74 0.0274(18) 0.0155(11) 0.066(2) 0.0061(12) 0.0157(14) 0.0094(11) C75 0.0202(13) 0.0145(9) 0.0122(9) 0.0034(8) 0.0009(8) 0.0012(8) C76 0.0231(15) 0.0238(11) 0.0251(11) 0.0158(9) -0.0015(9) -0.0001(10) C77 0.0201(13) 0.0120(9) 0.0145(9) 0.0044(7) 0.0013(8) 0.0040(8) C78 0.0287(16) 0.0217(11) 0.0269(11) 0.0148(9) 0.0117(10) 0.0129(10) C79 0.0164(13) 0.0122(9) 0.0146(9) 0.0042(7) -0.0007(7) 0.0027(8) C80 0.0220(14) 0.0112(9) 0.0182(10) 0.0030(8) 0.0001(8) 0.0022(8) C81 0.0190(14) 0.0149(10) 0.0201(10) 0.0048(8) 0.0022(8) 0.0064(8) C82 0.0301(16) 0.0193(11) 0.0269(12) 0.0076(9) -0.0028(10) 0.0097(10) C83 0.0174(13) 0.0172(10) 0.0123(9) 0.0027(7) 0.0029(8) 0.0045(8) C84 0.0232(14) 0.0215(11) 0.0160(10) 0.0037(8) 0.0075(8) 0.0012(9) C85 0.0205(13) 0.0145(9) 0.0127(9) 0.0043(7) -0.0005(8) 0.0026(8) C86 0.0195(13) 0.0169(10) 0.0110(9) 0.0029(7) -0.0002(8) 0.0049(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F1 C71 1.340(3) . ? F2 C71 1.360(2) . ? F3 C72 1.327(3) . ? F4 C72 1.330(3) . ? F5 C72 1.331(3) . ? F6 C73 1.337(3) . ? F7 C73 1.344(2) . ? F8 C74 1.332(3) . ? F9 C74 1.319(4) . ? F10 C74 1.338(4) . ? F11 C75 1.346(2) . ? F12 C76 1.330(3) . ? F13 C76 1.329(3) . ? F14 C75 1.347(3) . ? F15 C76 1.322(3) . ? F16 C77 1.345(3) . ? F17 C77 1.350(2) . ? F18 C78 1.325(3) . ? F19 C78 1.330(3) . ? F20 C78 1.324(3) . ? F21 C79 1.348(3) . ? F22 C79 1.351(2) . ? F23 C80 1.337(3) . ? F24 C80 1.317(3) . ? F25 C80 1.328(3) . ? F26 C81 1.347(3) . ? F27 C81 1.352(3) . ? F28 C82 1.327(3) . ? F29 C82 1.325(3) . ? F30 C82 1.328(3) . ? F31 C83 1.354(3) . ? F32 C83 1.345(3) . ? F33 C84 1.323(3) . ? F34 C84 1.329(3) . ? F35 C84 1.320(3) . ? F36 C85 1.346(3) . ? F37 C85 1.341(3) . ? F38 C86 1.329(2) . ? F39 C86 1.326(3) . ? F40 C86 1.333(3) . ? C1 C6 1.398(3) . ? C1 C2 1.424(3) . ? C1 C9 1.459(3) . ? C2 C3 1.421(3) . ? C2 C12 1.456(3) . ? C3 C4 1.398(3) . ? C3 C15 1.452(3) . ? C4 C5 1.405(3) . ? C4 C17 1.542(3) . ? C5 C6 1.408(3) . ? C5 C20 1.494(3) . ? C6 C7 1.542(3) . ? C7 C22 1.510(3) . ? C7 C8 1.532(3) . ? C7 C71 1.551(3) . ? C8 C25 1.383(3) . ? C8 C9 1.425(3) . ? C9 C10 1.380(4) . ? C10 C27 1.429(3) . ? C10 C11 1.453(3) . ? C11 C12 1.419(3) . ? C11 C29 1.425(3) . ? C12 C13 1.418(3) . ? C13 C31 1.427(3) . ? C13 C14 1.456(3) . ? C14 C15 1.385(3) . ? C14 C33 1.431(3) . ? C15 C16 1.426(3) . ? C16 C35 1.378(3) . ? C16 C17 1.541(3) . ? C17 C18 1.510(3) . ? C17 C73 1.567(3) . ? C18 C37 1.364(3) . ? C18 C19 1.460(3) . ? C19 C20 1.408(3) . ? C19 C39 1.421(3) . ? C20 C21 1.405(3) . ? C21 C41 1.420(3) . ? C21 C22 1.461(3) . ? C22 C23 1.367(3) . ? C23 C42 1.459(3) . ? C23 C24 1.510(3) . ? C24 C25 1.537(3) . ? C24 C75 1.556(3) . ? C24 C45 1.564(3) . ? C25 C26 1.416(3) . ? C26 C27 1.382(3) . ? C26 C46 1.472(3) . ? C27 C28 1.466(3) . ? C28 C48 1.368(3) . ? C28 C29 1.443(3) . ? C29 C30 1.413(3) . ? C30 C31 1.417(3) . ? C30 C50 1.451(3) . ? C31 C32 1.442(3) . ? C32 C52 1.366(3) . ? C32 C33 1.462(3) . ? C33 C34 1.386(3) . ? C34 C35 1.415(3) . ? C34 C54 1.472(3) . ? C35 C36 1.539(3) . ? C36 C37 1.508(3) . ? C36 C77 1.552(3) . ? C36 C55 1.567(3) . ? C37 C38 1.457(3) . ? C38 C57 1.365(3) . ? C38 C39 1.443(3) . ? C39 C40 1.409(3) . ? C40 C41 1.412(3) . ? C40 C59 1.449(3) . ? C41 C42 1.440(3) . ? C42 C43 1.367(3) . ? C43 C60 1.434(3) . ? C43 C44 1.536(3) . ? C44 C45 1.535(3) . ? C44 C62 1.542(3) . ? C44 C79 1.571(3) . ? C45 C46 1.348(3) . ? C46 C47 1.525(3) . ? C47 C63 1.537(3) . ? C47 C48 1.538(3) . ? C47 C81 1.549(3) . ? C48 C49 1.431(3) . ? C49 C50 1.418(3) . ? C49 C64 1.425(3) . ? C50 C51 1.421(3) . ? C51 C66 1.425(3) . ? C51 C52 1.429(3) . ? C52 C53 1.537(3) . ? C53 C54 1.528(3) . ? C53 C67 1.539(3) . ? C53 C83 1.549(3) . ? C54 C55 1.346(3) . ? C55 C56 1.534(3) . ? C56 C57 1.539(3) . ? C56 C68 1.539(3) . ? C56 C85 1.553(3) . ? C57 C58 1.442(3) . ? C58 C69 1.411(3) . ? C58 C59 1.417(3) . ? C59 C60 1.420(3) . ? C60 C61 1.416(3) . ? C61 C70 1.419(3) . ? C61 C62 1.448(3) . ? C62 C63 1.352(3) . ? C63 C64 1.438(3) . ? C64 C65 1.421(3) . ? C65 C66 1.419(3) . ? C65 C70 1.434(3) . ? C66 C67 1.442(3) . ? C67 C68 1.357(3) . ? C68 C69 1.446(3) . ? C69 C70 1.427(3) . ? C71 C72 1.514(4) . ? C73 C74 1.517(4) . ? C75 C76 1.540(3) . ? C77 C78 1.537(3) . ? C79 C80 1.543(3) . ? C81 C82 1.539(3) . ? C83 C84 1.545(3) . ? C85 C86 1.543(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C6 C1 C2 121.82(19) . . ? C6 C1 C9 109.15(18) . . ? C2 C1 C9 121.1(2) . . ? C3 C2 C1 115.1(2) . . ? C3 C2 C12 119.10(19) . . ? C1 C2 C12 119.05(19) . . ? C4 C3 C2 121.81(19) . . ? C4 C3 C15 109.04(18) . . ? C2 C3 C15 121.5(2) . . ? C3 C4 C5 121.3(2) . . ? C3 C4 C17 109.81(18) . . ? C5 C4 C17 124.59(19) . . ? C4 C5 C6 116.3(2) . . ? C4 C5 C20 118.51(18) . . ? C6 C5 C20 118.49(18) . . ? C1 C6 C5 121.10(19) . . ? C1 C6 C7 109.62(18) . . ? C5 C6 C7 124.60(19) . . ? C22 C7 C8 107.77(17) . . ? C22 C7 C6 109.01(16) . . ? C8 C7 C6 101.31(17) . . ? C22 C7 C71 115.74(18) . . ? C8 C7 C71 110.62(17) . . ? C6 C7 C71 111.37(16) . . ? C25 C8 C9 119.2(2) . . ? C25 C8 C7 123.77(19) . . ? C9 C8 C7 109.01(18) . . ? C10 C9 C8 121.18(19) . . ? C10 C9 C1 119.46(19) . . ? C8 C9 C1 108.8(2) . . ? C9 C10 C27 119.4(2) . . ? C9 C10 C11 120.1(2) . . ? C27 C10 C11 108.58(19) . . ? C12 C11 C29 121.25(19) . . ? C12 C11 C10 121.4(2) . . ? C29 C11 C10 108.17(18) . . ? C13 C12 C11 116.3(2) . . ? C13 C12 C2 118.38(19) . . ? C11 C12 C2 118.57(19) . . ? C12 C13 C31 121.01(19) . . ? C12 C13 C14 121.4(2) . . ? C31 C13 C14 108.20(18) . . ? C15 C14 C33 119.5(2) . . ? C15 C14 C13 120.05(19) . . ? C33 C14 C13 108.44(19) . . ? C14 C15 C16 120.93(19) . . ? C14 C15 C3 119.15(19) . . ? C16 C15 C3 109.42(19) . . ? C35 C16 C15 119.3(2) . . ? C35 C16 C17 123.69(19) . . ? C15 C16 C17 108.41(17) . . ? C18 C17 C16 107.47(16) . . ? C18 C17 C4 108.62(16) . . ? C16 C17 C4 101.18(17) . . ? C18 C17 C73 115.61(19) . . ? C16 C17 C73 112.43(16) . . ? C4 C17 C73 110.51(16) . . ? C37 C18 C19 109.85(17) . . ? C37 C18 C17 124.80(19) . . ? C19 C18 C17 120.97(17) . . ? C20 C19 C39 121.22(18) . . ? C20 C19 C18 123.46(18) . . ? C39 C19 C18 107.14(17) . . ? C21 C20 C19 116.79(17) . . ? C21 C20 C5 117.66(18) . . ? C19 C20 C5 117.60(18) . . ? C20 C21 C41 121.39(18) . . ? C20 C21 C22 123.69(18) . . ? C41 C21 C22 107.20(17) . . ? C23 C22 C21 109.62(17) . . ? C23 C22 C7 124.6(2) . . ? C21 C22 C7 120.89(17) . . ? C22 C23 C42 107.90(18) . . ? C22 C23 C24 124.93(18) . . ? C42 C23 C24 121.81(18) . . ? C23 C24 C25 107.27(16) . . ? C23 C24 C75 111.32(19) . . ? C25 C24 C75 113.81(16) . . ? C23 C24 C45 109.37(16) . . ? C25 C24 C45 100.57(18) . . ? C75 C24 C45 113.83(16) . . ? C8 C25 C26 119.6(2) . . ? C8 C25 C24 123.8(2) . . ? C26 C25 C24 108.91(17) . . ? C27 C26 C25 121.30(19) . . ? C27 C26 C46 120.7(2) . . ? C25 C26 C46 108.48(19) . . ? C26 C27 C10 119.1(2) . . ? C26 C27 C28 120.09(18) . . ? C10 C27 C28 107.12(18) . . ? C48 C28 C29 120.08(19) . . ? C48 C28 C27 121.2(2) . . ? C29 C28 C27 107.93(18) . . ? C30 C29 C11 121.13(19) . . ? C30 C29 C28 121.62(18) . . ? C11 C29 C28 108.19(19) . . ? C29 C30 C31 116.60(19) . . ? C29 C30 C50 118.12(18) . . ? C31 C30 C50 118.22(18) . . ? C30 C31 C13 121.23(19) . . ? C30 C31 C32 121.51(18) . . ? C13 C31 C32 108.01(19) . . ? C52 C32 C31 120.01(19) . . ? C52 C32 C33 121.2(2) . . ? C31 C32 C33 108.26(18) . . ? C34 C33 C14 118.8(2) . . ? C34 C33 C32 119.92(18) . . ? C14 C33 C32 107.08(18) . . ? C33 C34 C35 121.33(18) . . ? C33 C34 C54 120.75(19) . . ? C35 C34 C54 108.37(19) . . ? C16 C35 C34 119.9(2) . . ? C16 C35 C36 124.0(2) . . ? C34 C35 C36 108.73(17) . . ? C37 C36 C35 107.12(16) . . ? C37 C36 C77 110.45(19) . . ? C35 C36 C77 112.39(16) . . ? C37 C36 C55 109.32(16) . . ? C35 C36 C55 100.86(18) . . ? C77 C36 C55 116.02(16) . . ? C18 C37 C38 107.87(17) . . ? C18 C37 C36 125.10(18) . . ? C38 C37 C36 121.73(18) . . ? C57 C38 C39 119.83(18) . . ? C57 C38 C37 123.2(2) . . ? C39 C38 C37 107.77(17) . . ? C40 C39 C19 121.29(18) . . ? C40 C39 C38 122.12(19) . . ? C19 C39 C38 107.31(17) . . ? C39 C40 C41 116.45(18) . . ? C39 C40 C59 118.09(18) . . ? C41 C40 C59 118.21(19) . . ? C40 C41 C21 121.19(18) . . ? C40 C41 C42 122.08(19) . . ? C21 C41 C42 107.47(17) . . ? C43 C42 C41 119.80(18) . . ? C43 C42 C23 123.0(2) . . ? C41 C42 C23 107.75(17) . . ? C42 C43 C60 119.15(19) . . ? C42 C43 C44 123.56(17) . . ? C60 C43 C44 110.75(19) . . ? C45 C44 C43 109.18(16) . . ? C45 C44 C62 108.59(18) . . ? C43 C44 C62 99.05(16) . . ? C45 C44 C79 113.34(16) . . ? C43 C44 C79 110.59(17) . . ? C62 C44 C79 115.09(16) . . ? C46 C45 C44 122.73(19) . . ? C46 C45 C24 110.23(17) . . ? C44 C45 C24 123.50(19) . . ? C45 C46 C26 110.07(19) . . ? C45 C46 C47 125.61(18) . . ? C26 C46 C47 120.52(19) . . ? C46 C47 C63 107.93(18) . . ? C46 C47 C48 110.70(17) . . ? C63 C47 C48 100.03(16) . . ? C46 C47 C81 114.82(17) . . ? C63 C47 C81 109.46(16) . . ? C48 C47 C81 112.76(19) . . ? C28 C48 C49 119.21(18) . . ? C28 C48 C47 122.7(2) . . ? C49 C48 C47 110.30(17) . . ? C50 C49 C64 121.03(19) . . ? C50 C49 C48 122.07(18) . . ? C64 C49 C48 108.60(19) . . ? C49 C50 C51 116.85(18) . . ? C49 C50 C30 118.39(18) . . ? C51 C50 C30 118.31(18) . . ? C50 C51 C66 121.08(19) . . ? C50 C51 C52 121.91(18) . . ? C66 C51 C52 108.64(19) . . ? C32 C52 C51 119.63(19) . . ? C32 C52 C53 122.9(2) . . ? C51 C52 C53 110.50(17) . . ? C54 C53 C52 110.29(16) . . ? C54 C53 C67 107.91(18) . . ? C52 C53 C67 99.89(16) . . ? C54 C53 C83 114.93(17) . . ? C52 C53 C83 110.44(19) . . ? C67 C53 C83 112.35(16) . . ? C55 C54 C34 110.65(19) . . ? C55 C54 C53 125.56(18) . . ? C34 C54 C53 120.33(19) . . ? C54 C55 C56 122.74(19) . . ? C54 C55 C36 109.67(17) . . ? C56 C55 C36 123.88(19) . . ? C55 C56 C57 108.92(16) . . ? C55 C56 C68 108.89(17) . . ? C57 C56 C68 99.58(16) . . ? C55 C56 C85 113.49(16) . . ? C57 C56 C85 112.72(18) . . ? C68 C56 C85 112.33(16) . . ? C38 C57 C58 119.08(18) . . ? C38 C57 C56 123.82(18) . . ? C58 C57 C56 110.06(19) . . ? C69 C58 C59 121.18(19) . . ? C69 C58 C57 108.35(19) . . ? C59 C58 C57 121.94(19) . . ? C58 C59 C60 116.7(2) . . ? C58 C59 C40 118.40(18) . . ? C60 C59 C40 117.99(18) . . ? C61 C60 C59 120.95(19) . . ? C61 C60 C43 108.28(19) . . ? C59 C60 C43 122.27(19) . . ? C60 C61 C70 121.41(19) . . ? C60 C61 C62 109.15(18) . . ? C70 C61 C62 121.9(2) . . ? C63 C62 C61 118.59(19) . . ? C63 C62 C44 124.91(18) . . ? C61 C62 C44 109.54(19) . . ? C62 C63 C64 120.57(19) . . ? C62 C63 C47 122.89(19) . . ? C64 C63 C47 109.64(19) . . ? C65 C64 C49 120.90(18) . . ? C65 C64 C63 121.7(2) . . ? C49 C64 C63 109.25(18) . . ? C66 C65 C64 116.9(2) . . ? C66 C65 C70 118.55(19) . . ? C64 C65 C70 117.76(19) . . ? C65 C66 C51 120.86(19) . . ? C65 C66 C67 121.8(2) . . ? C51 C66 C67 109.15(18) . . ? C68 C67 C66 119.58(19) . . ? C68 C67 C53 123.01(19) . . ? C66 C67 C53 109.61(18) . . ? C67 C68 C69 119.57(19) . . ? C67 C68 C56 124.55(18) . . ? C69 C68 C56 109.27(19) . . ? C58 C69 C70 121.33(19) . . ? C58 C69 C68 109.60(18) . . ? C70 C69 C68 121.6(2) . . ? C61 C70 C69 116.2(2) . . ? C61 C70 C65 118.67(19) . . ? C69 C70 C65 118.03(19) . . ? F1 C71 F2 106.97(17) . . ? F1 C71 C72 107.33(19) . . ? F2 C71 C72 106.02(18) . . ? F1 C71 C7 110.24(17) . . ? F2 C71 C7 108.10(18) . . ? C72 C71 C7 117.65(19) . . ? F3 C72 F4 107.5(2) . . ? F3 C72 F5 107.3(2) . . ? F4 C72 F5 108.4(2) . . ? F3 C72 C71 110.6(2) . . ? F4 C72 C71 110.9(2) . . ? F5 C72 C71 112.0(2) . . ? F6 C73 F7 106.44(17) . . ? F6 C73 C74 106.2(2) . . ? F7 C73 C74 107.2(2) . . ? F6 C73 C17 110.89(17) . . ? F7 C73 C17 108.96(18) . . ? C74 C73 C17 116.64(18) . . ? F9 C74 F8 108.5(3) . . ? F9 C74 F10 107.1(3) . . ? F8 C74 F10 108.4(3) . . ? F9 C74 C73 111.6(3) . . ? F8 C74 C73 109.6(2) . . ? F10 C74 C73 111.5(3) . . ? F11 C75 F14 106.94(19) . . ? F11 C75 C76 106.78(17) . . ? F14 C75 C76 105.90(18) . . ? F11 C75 C24 110.02(16) . . ? F14 C75 C24 109.80(17) . . ? C76 C75 C24 116.9(2) . . ? F15 C76 F13 108.6(2) . . ? F15 C76 F12 108.6(2) . . ? F13 C76 F12 107.95(19) . . ? F15 C76 C75 111.3(2) . . ? F13 C76 C75 109.8(2) . . ? F12 C76 C75 110.55(19) . . ? F16 C77 F17 106.39(19) . . ? F16 C77 C78 107.62(18) . . ? F17 C77 C78 106.99(17) . . ? F16 C77 C36 110.76(16) . . ? F17 C77 C36 108.36(16) . . ? C78 C77 C36 116.2(2) . . ? F20 C78 F18 109.0(2) . . ? F20 C78 F19 108.04(19) . . ? F18 C78 F19 108.42(19) . . ? F20 C78 C77 110.74(19) . . ? F18 C78 C77 110.21(19) . . ? F19 C78 C77 110.4(2) . . ? F21 C79 F22 108.33(17) . . ? F21 C79 C80 105.93(18) . . ? F22 C79 C80 106.00(17) . . ? F21 C79 C44 109.82(17) . . ? F22 C79 C44 109.83(17) . . ? C80 C79 C44 116.58(17) . . ? F24 C80 F25 108.72(18) . . ? F24 C80 F23 108.87(18) . . ? F25 C80 F23 108.07(19) . . ? F24 C80 C79 111.57(19) . . ? F25 C80 C79 109.65(18) . . ? F23 C80 C79 109.88(18) . . ? F26 C81 F27 107.75(17) . . ? F26 C81 C82 107.02(18) . . ? F27 C81 C82 106.8(2) . . ? F26 C81 C47 109.0(2) . . ? F27 C81 C47 108.51(17) . . ? C82 C81 C47 117.33(18) . . ? F29 C82 F28 108.8(2) . . ? F29 C82 F30 108.6(2) . . ? F28 C82 F30 108.1(2) . . ? F29 C82 C81 111.0(2) . . ? F28 C82 C81 110.00(19) . . ? F30 C82 C81 110.3(2) . . ? F32 C83 F31 107.21(17) . . ? F32 C83 C84 106.71(17) . . ? F31 C83 C84 107.00(19) . . ? F32 C83 C53 110.71(19) . . ? F31 C83 C53 108.68(17) . . ? C84 C83 C53 116.12(17) . . ? F35 C84 F33 108.6(2) . . ? F35 C84 F34 108.1(2) . . ? F33 C84 F34 108.4(2) . . ? F35 C84 C83 111.15(19) . . ? F33 C84 C83 110.55(18) . . ? F34 C84 C83 109.9(2) . . ? F37 C85 F36 107.90(18) . . ? F37 C85 C86 106.40(17) . . ? F36 C85 C86 104.31(19) . . ? F37 C85 C56 109.60(19) . . ? F36 C85 C56 110.16(17) . . ? C86 C85 C56 117.97(17) . . ? F39 C86 F38 108.72(19) . . ? F39 C86 F40 107.95(18) . . ? F38 C86 F40 107.58(17) . . ? F39 C86 C85 111.01(18) . . ? F38 C86 C85 109.47(17) . . ? F40 C86 C85 112.00(19) . . ? _diffrn_measured_fraction_theta_max 0.736 _diffrn_reflns_theta_full 35.60 _diffrn_measured_fraction_theta_full 0.867 _refine_diff_density_max 0.633 _refine_diff_density_min -0.451 _refine_diff_density_rms 0.059