# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Sergey Troyanov' 'Stanislav M. Avdoshenko' 'Anton Dimitrov' 'Alexey A. Goryunkov' 'Daria V. Ignateva' 'Iiya N. Ioffe' 'Erhard Kemnitz' 'L. N. Sidorov' 'Nadezhda B. Tamm' _publ_contact_author_name 'Sergey Troyanov' _publ_contact_author_address ; Chemistry Department Moscow State University Leninskie Gory Moscow 119992 RUSSIAN FEDERATION ; _publ_contact_author_email SERGEJ.TROYANOV@RZ.HU-BERLIN.DE _publ_requested_journal 'Chemical Communications' _publ_section_title ; Preparation, crystallographic characterization and theoretical study of two isomers of C70(CF3)12 ; data_p7pa1b _database_code_depnum_ccdc_archive 'CCDC 295147' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety C70(CF3)12 _chemical_formula_sum 'C82 F36' _chemical_formula_weight 1668.82 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 16.6925(7) _cell_length_b 18.5411(5) _cell_length_c 35.6260(10) _cell_angle_alpha 90.00 _cell_angle_beta 99.644(3) _cell_angle_gamma 90.00 _cell_volume 10870.3(6) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 40011 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.039 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6528 _exptl_absorpt_coefficient_mu 0.206 _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 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type IPDS(Stoe) _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 52384 _diffrn_reflns_av_R_equivalents 0.0687 _diffrn_reflns_av_sigmaI/netI 0.0815 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -49 _diffrn_reflns_limit_l_max 47 _diffrn_reflns_theta_min 3.15 _diffrn_reflns_theta_max 33.73 _reflns_number_total 20714 _reflns_number_gt 13981 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _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^)+(0.0410P)^2^+9.1000P] 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 20714 _refine_ls_number_parameters 1091 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1343 _refine_ls_R_factor_gt 0.0862 _refine_ls_wR_factor_ref 0.1490 _refine_ls_wR_factor_gt 0.1401 _refine_ls_goodness_of_fit_ref 1.318 _refine_ls_restrained_S_all 1.318 _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 0.23500(10) 0.49748(9) 0.19045(4) 0.0260(3) Uani 1 1 d . . . F71B F 0.35073(9) 0.44247(10) 0.20018(4) 0.0251(3) Uani 1 1 d . . . F71C F 0.23929(10) 0.38144(9) 0.18926(4) 0.0257(3) Uani 1 1 d . . . F72A F 0.09065(10) 0.25177(10) 0.24012(6) 0.0410(5) Uani 1 1 d . . . F72B F 0.18326(10) 0.17480(8) 0.25995(5) 0.0248(3) Uani 1 1 d . . . F72C F 0.20041(13) 0.24926(10) 0.21629(5) 0.0396(5) Uani 1 1 d . . . F73A F 0.46363(9) 0.17898(8) 0.29696(5) 0.0238(3) Uani 1 1 d . . . F73B F 0.41078(11) 0.23390(10) 0.24599(5) 0.0332(4) Uani 1 1 d . . . F73C F 0.34005(10) 0.15882(9) 0.27281(6) 0.0356(4) Uani 1 1 d . . . F74A F 0.59185(9) 0.23578(9) 0.34102(5) 0.0246(3) Uani 1 1 d . . . F74B F 0.53341(10) 0.15789(8) 0.37222(5) 0.0261(4) Uani 1 1 d . . . F74C F 0.61962(10) 0.23238(10) 0.40165(5) 0.0349(4) Uani 1 1 d . . . F75A F 0.67112(9) 0.46044(9) 0.43881(4) 0.0216(3) Uani 1 1 d . . . F75B F 0.66548(10) 0.48213(11) 0.37928(5) 0.0343(4) Uani 1 1 d . . . F75C F 0.67312(9) 0.37321(10) 0.39904(6) 0.0359(4) Uani 1 1 d . . . F76A F 0.5856(5) 0.5752(3) 0.3145(3) 0.0267(16) Uani 0.65(3) 1 d P . . F76B F 0.5158(4) 0.6652(4) 0.3254(4) 0.0279(16) Uani 0.65(3) 1 d P . . F76C F 0.5956(5) 0.6167(6) 0.37113(16) 0.0322(19) Uani 0.65(3) 1 d P . . F76D F 0.5234(9) 0.6670(7) 0.3402(6) 0.029(2) Uani 0.35(3) 1 d P . . F76E F 0.6142(6) 0.5891(10) 0.3624(5) 0.030(3) Uani 0.35(3) 1 d P . . F76F F 0.5622(12) 0.5881(9) 0.3026(4) 0.031(3) Uani 0.35(3) 1 d P . . F77A F 0.28233(9) 0.75079(8) 0.36358(5) 0.0267(4) Uani 1 1 d . . . F77B F 0.37843(13) 0.73409(9) 0.41052(5) 0.0404(5) Uani 1 1 d . . . F77C F 0.40411(11) 0.73413(9) 0.35425(6) 0.0354(4) Uani 1 1 d . . . F78A F 0.27254(12) 0.70865(8) 0.45105(5) 0.0316(4) Uani 1 1 d . . . F78B F 0.32952(10) 0.65008(8) 0.50056(4) 0.0247(3) Uani 1 1 d . . . F78C F 0.20098(11) 0.64127(10) 0.48091(6) 0.0365(4) Uani 1 1 d . . . F79A F 0.02507(11) 0.55588(10) 0.43795(6) 0.0386(5) Uani 1 1 d . . . F79B F 0.02326(11) 0.45343(9) 0.46486(6) 0.0331(4) Uani 1 1 d . . . F79C F 0.10074(11) 0.53613(12) 0.49128(6) 0.0456(5) Uani 1 1 d . . . F80A F -0.05510(9) 0.50688(9) 0.33226(5) 0.0317(4) Uani 1 1 d . . . F80B F -0.06222(9) 0.39161(9) 0.33673(6) 0.0329(4) Uani 1 1 d . . . F80C F -0.05046(10) 0.45700(10) 0.38686(5) 0.0326(4) Uani 1 1 d . . . F81A F 0.31420(10) 0.09164(8) 0.39277(5) 0.0260(3) Uani 1 1 d . . . F81B F 0.22680(9) 0.10970(8) 0.43016(4) 0.0218(3) Uani 1 1 d . . . F81C F 0.35458(9) 0.10733(8) 0.45283(5) 0.0241(3) Uani 1 1 d . . . F82A F 0.46080(10) 0.27608(9) 0.54026(4) 0.0244(3) Uani 1 1 d . . . F82B F 0.55246(9) 0.25402(9) 0.50569(5) 0.0279(4) Uani 1 1 d . . . F82C F 0.45184(10) 0.18116(8) 0.50482(5) 0.0251(3) Uani 1 1 d . . . C1 C 0.36798(13) 0.27169(12) 0.30324(7) 0.0131(4) Uani 1 1 d . . . C2 C 0.34631(13) 0.24291(12) 0.34009(7) 0.0126(4) Uani 1 1 d . . . C3 C 0.40518(13) 0.24252(11) 0.37145(7) 0.0124(4) Uani 1 1 d . . . C4 C 0.48900(13) 0.27994(12) 0.37497(7) 0.0125(4) Uani 1 1 d . . . C5 C 0.48440(13) 0.34157(12) 0.34646(6) 0.0113(4) Uani 1 1 d . . . C6 C 0.43297(13) 0.33165(12) 0.31202(7) 0.0124(4) Uani 1 1 d . . . C7 C 0.40837(13) 0.39009(12) 0.28805(6) 0.0119(4) Uani 1 1 d . . . C8 C 0.32557(13) 0.37696(12) 0.26811(6) 0.0124(4) Uani 1 1 d . . . C9 C 0.29830(13) 0.31335(12) 0.27891(6) 0.0130(4) Uani 1 1 d . . . C10 C 0.20961(13) 0.29752(12) 0.27851(7) 0.0135(4) Uani 1 1 d . . . C11 C 0.19850(13) 0.27345(12) 0.31835(7) 0.0124(4) Uani 1 1 d . . . C12 C 0.25988(13) 0.23955(12) 0.34503(7) 0.0136(4) Uani 1 1 d . . . C13 C 0.24182(13) 0.23149(11) 0.38163(7) 0.0132(4) Uani 1 1 d . . . C14 C 0.30450(14) 0.20999(12) 0.41619(7) 0.0136(4) Uani 1 1 d . . . C15 C 0.38676(13) 0.23383(12) 0.40945(7) 0.0125(4) Uani 1 1 d . . . C16 C 0.44036(13) 0.27080(12) 0.43524(7) 0.0129(4) Uani 1 1 d . . . C17 C 0.49729(13) 0.30830(12) 0.41528(6) 0.0124(4) Uani 1 1 d . . . C18 C 0.52461(13) 0.37449(12) 0.42615(6) 0.0114(4) Uani 1 1 d . . . C19 C 0.54755(13) 0.43111(12) 0.39868(6) 0.0113(4) Uani 1 1 d . . . C20 C 0.51106(12) 0.41254(12) 0.35747(6) 0.0109(4) Uani 1 1 d . . . C21 C 0.48645(12) 0.47053(12) 0.33348(6) 0.0105(4) Uani 1 1 d . . . C22 C 0.43551(13) 0.45869(12) 0.29818(6) 0.0114(4) Uani 1 1 d . . . C23 C 0.38056(13) 0.51995(12) 0.28864(6) 0.0119(4) Uani 1 1 d . . . C24 C 0.30333(13) 0.51013(12) 0.26860(6) 0.0123(4) Uani 1 1 d . . . C25 C 0.27340(13) 0.43793(12) 0.24962(6) 0.0129(4) Uani 1 1 d . . . C26 C 0.18912(13) 0.43189(12) 0.26106(6) 0.0133(4) Uani 1 1 d . . . C27 C 0.16208(13) 0.36891(12) 0.27481(7) 0.0141(4) Uani 1 1 d . . . C28 C 0.11169(13) 0.37088(12) 0.30353(7) 0.0136(4) Uani 1 1 d . . . C29 C 0.13454(13) 0.31171(12) 0.33013(7) 0.0127(4) Uani 1 1 d . . . C30 C 0.12746(13) 0.31755(12) 0.36886(7) 0.0132(4) Uani 1 1 d . . . C31 C 0.17849(13) 0.27087(12) 0.39372(7) 0.0138(4) Uani 1 1 d . . . C32 C 0.20052(13) 0.28706(12) 0.43328(7) 0.0138(4) Uani 1 1 d . . . C33 C 0.27908(14) 0.25690(12) 0.44771(7) 0.0125(4) Uani 1 1 d . . . C34 C 0.33273(13) 0.29465(12) 0.47347(6) 0.0126(4) Uani 1 1 d . . . C35 C 0.42495(14) 0.29422(12) 0.47398(7) 0.0136(4) Uani 1 1 d . . . C36 C 0.44492(14) 0.37489(12) 0.47877(6) 0.0134(4) Uani 1 1 d . . . C37 C 0.49384(13) 0.40902(12) 0.45745(6) 0.0125(4) Uani 1 1 d . . . C38 C 0.48039(13) 0.48344(12) 0.44709(6) 0.0129(4) Uani 1 1 d . . . C39 C 0.50348(13) 0.49816(12) 0.41153(6) 0.0121(4) Uani 1 1 d . . . C40 C 0.46199(13) 0.54986(12) 0.38767(6) 0.0118(4) Uani 1 1 d . . . C41 C 0.47502(13) 0.54977(12) 0.34615(6) 0.0115(4) Uani 1 1 d . . . C42 C 0.39695(13) 0.56977(12) 0.31938(6) 0.0121(4) Uani 1 1 d . . . C43 C 0.33422(13) 0.60652(11) 0.33072(7) 0.0127(4) Uani 1 1 d . . . C44 C 0.25344(13) 0.59304(12) 0.31199(6) 0.0123(4) Uani 1 1 d . . . C45 C 0.23832(13) 0.54589(12) 0.28118(6) 0.0126(4) Uani 1 1 d . . . C46 C 0.16820(13) 0.49862(12) 0.27672(7) 0.0128(4) Uani 1 1 d . . . C47 C 0.11771(13) 0.49962(12) 0.30396(7) 0.0142(4) Uani 1 1 d . . . C48 C 0.08615(13) 0.43501(12) 0.31655(7) 0.0142(4) Uani 1 1 d . . . C49 C 0.06616(13) 0.44451(12) 0.35661(7) 0.0136(4) Uani 1 1 d . . . C50 C 0.10023(13) 0.38437(12) 0.38391(7) 0.0138(4) Uani 1 1 d . . . C51 C 0.12652(13) 0.40151(12) 0.42130(7) 0.0139(4) Uani 1 1 d . . . C52 C 0.17676(14) 0.35296(12) 0.44625(7) 0.0134(4) Uani 1 1 d . . . C53 C 0.23170(14) 0.39225(12) 0.47335(7) 0.0141(4) Uani 1 1 d . . . C54 C 0.30913(14) 0.36450(12) 0.48605(7) 0.0135(4) Uani 1 1 d . . . C55 C 0.37702(14) 0.41219(13) 0.48938(6) 0.0145(4) Uani 1 1 d . . . C56 C 0.36402(14) 0.48485(12) 0.48029(7) 0.0139(4) Uani 1 1 d . . . C57 C 0.41660(14) 0.52106(12) 0.45863(7) 0.0137(4) Uani 1 1 d . . . C58 C 0.37349(14) 0.57387(12) 0.43470(7) 0.0136(4) Uani 1 1 d . . . C59 C 0.39525(13) 0.58838(12) 0.39966(7) 0.0127(4) Uani 1 1 d . . . C60 C 0.33381(13) 0.63129(11) 0.37188(7) 0.0125(4) Uani 1 1 d . . . C61 C 0.24639(13) 0.60856(11) 0.37646(7) 0.0123(4) Uani 1 1 d . . . C62 C 0.20118(13) 0.59364(11) 0.34019(7) 0.0132(4) Uani 1 1 d . . . C63 C 0.13489(13) 0.54764(12) 0.33648(7) 0.0133(4) Uani 1 1 d . . . C64 C 0.11211(13) 0.51531(12) 0.36906(7) 0.0134(4) Uani 1 1 d . . . C65 C 0.15576(13) 0.52949(12) 0.40490(7) 0.0129(4) Uani 1 1 d . . . C66 C 0.14067(13) 0.47939(12) 0.43721(7) 0.0131(4) Uani 1 1 d . . . C67 C 0.21904(14) 0.46766(13) 0.46575(7) 0.0145(4) Uani 1 1 d . . . C68 C 0.28356(14) 0.51284(12) 0.46893(6) 0.0134(4) Uani 1 1 d . . . C69 C 0.28679(13) 0.58093(12) 0.44505(6) 0.0124(4) Uani 1 1 d . . . C70 C 0.22412(13) 0.57743(12) 0.40854(7) 0.0126(4) Uani 1 1 d . . . C71 C 0.27382(15) 0.43995(14) 0.20672(7) 0.0177(5) Uani 1 1 d . . . C72 C 0.17059(15) 0.24252(13) 0.24830(8) 0.0189(5) Uani 1 1 d . . . C73 C 0.39603(14) 0.21012(14) 0.27952(7) 0.0175(5) Uani 1 1 d . . . C74 C 0.55926(14) 0.22603(13) 0.37211(7) 0.0164(4) Uani 1 1 d . . . C75 C 0.64070(14) 0.43737(14) 0.40378(7) 0.0173(5) Uani 1 1 d . . . C76 C 0.54439(14) 0.60082(13) 0.33888(7) 0.0156(4) Uani 1 1 d . . . C77 C 0.34981(14) 0.71375(12) 0.37530(7) 0.0155(4) Uani 1 1 d . . . C78 C 0.27265(15) 0.64675(13) 0.46935(7) 0.0190(5) Uani 1 1 d . . . C79 C 0.07127(15) 0.50694(14) 0.45791(8) 0.0200(5) Uani 1 1 d . . . C80 C -0.02683(14) 0.45034(13) 0.35350(8) 0.0185(5) Uani 1 1 d . . . C81 C 0.30006(15) 0.12838(13) 0.42319(7) 0.0176(5) Uani 1 1 d . . . C82 C 0.47357(15) 0.25030(13) 0.50671(8) 0.0187(5) 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 0.0294(8) 0.0319(9) 0.0149(7) 0.0079(6) -0.0016(6) 0.0035(7) F71B 0.0177(7) 0.0431(10) 0.0155(7) 0.0028(7) 0.0060(6) -0.0040(7) F71C 0.0288(8) 0.0311(9) 0.0161(7) -0.0062(6) 0.0006(6) -0.0096(7) F72A 0.0201(8) 0.0368(10) 0.0590(13) -0.0246(9) -0.0135(8) 0.0007(7) F72B 0.0338(9) 0.0132(7) 0.0267(8) -0.0068(6) 0.0032(7) -0.0055(6) F72C 0.0697(13) 0.0331(10) 0.0177(9) -0.0115(7) 0.0125(8) -0.0233(9) F73A 0.0235(7) 0.0225(8) 0.0258(8) -0.0053(6) 0.0049(6) 0.0101(6) F73B 0.0475(11) 0.0365(10) 0.0186(8) -0.0025(7) 0.0140(7) 0.0171(8) F73C 0.0263(8) 0.0280(9) 0.0546(12) -0.0271(8) 0.0134(8) -0.0102(7) F74A 0.0233(7) 0.0244(8) 0.0306(9) 0.0018(7) 0.0172(6) 0.0097(6) F74B 0.0276(8) 0.0123(7) 0.0413(10) 0.0038(6) 0.0136(7) 0.0081(6) F74C 0.0237(8) 0.0421(10) 0.0341(10) -0.0131(8) -0.0091(7) 0.0223(7) F75A 0.0156(6) 0.0360(9) 0.0118(7) -0.0011(6) -0.0021(5) -0.0035(6) F75B 0.0229(8) 0.0621(12) 0.0173(8) 0.0074(8) 0.0018(6) -0.0230(8) F75C 0.0133(7) 0.0372(10) 0.0561(12) -0.0176(9) 0.0029(7) 0.0083(7) F76A 0.031(2) 0.0197(16) 0.036(4) -0.0038(18) 0.025(2) -0.0061(15) F76B 0.0161(16) 0.0116(16) 0.057(4) 0.011(3) 0.010(2) -0.0001(12) F76C 0.027(2) 0.041(4) 0.0258(19) 0.0053(19) -0.0045(15) -0.023(2) F76D 0.031(4) 0.013(3) 0.044(7) -0.005(4) 0.010(5) -0.005(2) F76E 0.013(3) 0.036(6) 0.038(5) 0.010(4) -0.008(3) -0.013(3) F76F 0.040(6) 0.038(5) 0.018(4) 0.000(3) 0.013(4) -0.019(4) F77A 0.0230(7) 0.0109(7) 0.0445(10) 0.0015(7) 0.0009(7) 0.0060(6) F77B 0.0754(14) 0.0137(8) 0.0239(9) -0.0012(6) -0.0159(9) -0.0068(8) F77C 0.0389(10) 0.0156(7) 0.0591(13) -0.0071(8) 0.0298(9) -0.0112(7) F78A 0.0562(11) 0.0093(7) 0.0260(9) -0.0025(6) -0.0030(8) 0.0095(7) F78B 0.0354(9) 0.0200(7) 0.0164(7) -0.0055(6) -0.0022(6) 0.0054(6) F78C 0.0308(9) 0.0352(10) 0.0475(11) -0.0219(9) 0.0180(8) 0.0035(7) F79A 0.0395(10) 0.0357(10) 0.0485(12) 0.0183(9) 0.0298(9) 0.0248(8) F79B 0.0344(9) 0.0237(8) 0.0498(11) 0.0026(8) 0.0326(8) 0.0026(7) F79C 0.0324(10) 0.0691(14) 0.0395(11) -0.0312(10) 0.0184(8) 0.0011(9) F80A 0.0154(7) 0.0301(9) 0.0496(11) 0.0149(8) 0.0049(7) 0.0074(6) F80B 0.0124(7) 0.0274(9) 0.0581(12) -0.0069(8) 0.0034(7) -0.0053(6) F80C 0.0190(7) 0.0485(11) 0.0345(10) 0.0022(8) 0.0163(7) 0.0081(7) F81A 0.0427(9) 0.0106(7) 0.0282(9) -0.0023(6) 0.0162(7) 0.0027(6) F81B 0.0241(7) 0.0144(7) 0.0279(8) 0.0040(6) 0.0071(6) -0.0049(6) F81C 0.0280(8) 0.0136(7) 0.0292(8) 0.0076(6) 0.0005(6) 0.0043(6) F82A 0.0320(8) 0.0263(8) 0.0138(7) 0.0052(6) 0.0010(6) 0.0035(7) F82B 0.0187(7) 0.0344(9) 0.0300(9) 0.0173(7) 0.0025(6) 0.0059(7) F82C 0.0321(8) 0.0136(7) 0.0290(9) 0.0113(6) 0.0032(7) 0.0031(6) C1 0.0129(9) 0.0125(10) 0.0146(11) -0.0036(8) 0.0045(8) 0.0010(8) C2 0.0149(9) 0.0086(9) 0.0157(11) -0.0018(8) 0.0063(8) 0.0015(7) C3 0.0137(9) 0.0080(9) 0.0166(11) -0.0012(8) 0.0055(8) 0.0033(7) C4 0.0125(9) 0.0098(9) 0.0156(11) 0.0004(8) 0.0037(8) 0.0020(7) C5 0.0100(9) 0.0126(9) 0.0123(10) 0.0002(8) 0.0049(7) 0.0005(7) C6 0.0116(9) 0.0129(10) 0.0143(11) -0.0019(8) 0.0065(8) 0.0002(7) C7 0.0108(9) 0.0154(10) 0.0103(10) -0.0007(8) 0.0037(7) -0.0004(8) C8 0.0148(9) 0.0154(10) 0.0081(10) -0.0020(8) 0.0047(7) 0.0004(8) C9 0.0141(9) 0.0137(10) 0.0116(10) -0.0031(8) 0.0035(8) -0.0008(8) C10 0.0117(9) 0.0125(10) 0.0163(11) -0.0034(8) 0.0023(8) -0.0007(8) C11 0.0129(9) 0.0085(9) 0.0158(11) -0.0015(8) 0.0020(8) -0.0024(7) C12 0.0156(10) 0.0076(9) 0.0182(11) -0.0019(8) 0.0050(8) -0.0008(7) C13 0.0136(9) 0.0072(9) 0.0199(12) 0.0002(8) 0.0057(8) -0.0010(7) C14 0.0155(10) 0.0085(9) 0.0181(11) 0.0022(8) 0.0069(8) 0.0010(8) C15 0.0142(9) 0.0089(9) 0.0155(11) 0.0035(8) 0.0056(8) 0.0033(7) C16 0.0138(9) 0.0101(9) 0.0157(11) 0.0054(8) 0.0056(8) 0.0051(7) C17 0.0135(9) 0.0109(9) 0.0131(10) 0.0026(8) 0.0029(8) 0.0056(7) C18 0.0110(9) 0.0104(9) 0.0117(10) 0.0025(8) -0.0010(7) 0.0027(7) C19 0.0103(9) 0.0119(9) 0.0112(10) -0.0005(8) 0.0005(7) 0.0011(7) C20 0.0091(8) 0.0142(10) 0.0103(10) 0.0006(8) 0.0038(7) 0.0007(7) C21 0.0094(8) 0.0111(9) 0.0114(10) 0.0012(7) 0.0027(7) -0.0012(7) C22 0.0123(9) 0.0135(10) 0.0095(10) 0.0021(8) 0.0048(7) -0.0004(8) C23 0.0126(9) 0.0144(10) 0.0095(10) 0.0050(8) 0.0042(7) -0.0018(8) C24 0.0135(9) 0.0127(10) 0.0102(10) 0.0023(8) 0.0006(7) -0.0018(8) C25 0.0117(9) 0.0151(10) 0.0112(10) 0.0013(8) 0.0003(7) -0.0019(8) C26 0.0113(9) 0.0158(10) 0.0117(10) 0.0007(8) -0.0016(7) -0.0006(8) C27 0.0131(9) 0.0140(10) 0.0142(11) -0.0008(8) -0.0002(8) -0.0017(8) C28 0.0098(9) 0.0134(10) 0.0175(11) -0.0001(8) 0.0018(8) -0.0019(8) C29 0.0094(9) 0.0095(9) 0.0191(11) -0.0016(8) 0.0022(8) -0.0040(7) C30 0.0102(9) 0.0097(9) 0.0207(12) 0.0001(8) 0.0053(8) -0.0005(7) C31 0.0123(9) 0.0108(9) 0.0196(12) 0.0002(8) 0.0067(8) -0.0020(8) C32 0.0133(9) 0.0111(9) 0.0186(11) 0.0027(8) 0.0079(8) -0.0027(8) C33 0.0186(10) 0.0078(9) 0.0135(11) 0.0038(8) 0.0092(8) 0.0025(8) C34 0.0162(10) 0.0124(10) 0.0104(10) 0.0053(8) 0.0059(8) 0.0017(8) C35 0.0170(10) 0.0116(9) 0.0121(10) 0.0046(8) 0.0020(8) 0.0036(8) C36 0.0183(10) 0.0123(10) 0.0093(10) 0.0019(8) 0.0014(8) 0.0024(8) C37 0.0141(9) 0.0110(9) 0.0115(10) 0.0004(8) -0.0001(8) 0.0018(7) C38 0.0158(10) 0.0118(9) 0.0099(10) 0.0002(8) -0.0013(8) -0.0015(8) C39 0.0121(9) 0.0100(9) 0.0134(11) -0.0002(8) -0.0005(8) 0.0000(7) C40 0.0141(9) 0.0084(9) 0.0125(10) 0.0003(8) 0.0011(8) -0.0021(7) C41 0.0117(9) 0.0097(9) 0.0131(10) 0.0014(8) 0.0014(7) -0.0032(7) C42 0.0122(9) 0.0101(9) 0.0136(11) 0.0043(8) 0.0013(7) -0.0024(7) C43 0.0142(9) 0.0063(8) 0.0168(11) 0.0042(8) 0.0007(8) -0.0023(7) C44 0.0134(9) 0.0086(9) 0.0141(11) 0.0050(8) 0.0003(8) 0.0006(7) C45 0.0131(9) 0.0117(9) 0.0119(10) 0.0036(8) -0.0008(7) 0.0000(8) C46 0.0124(9) 0.0110(9) 0.0139(11) 0.0006(8) -0.0010(8) 0.0000(7) C47 0.0115(9) 0.0121(10) 0.0176(11) 0.0026(8) -0.0020(8) 0.0015(8) C48 0.0092(9) 0.0137(10) 0.0194(11) 0.0023(8) 0.0021(8) 0.0000(7) C49 0.0102(9) 0.0124(10) 0.0191(11) 0.0022(8) 0.0051(8) 0.0023(7) C50 0.0099(9) 0.0125(10) 0.0206(12) 0.0012(8) 0.0072(8) 0.0000(7) C51 0.0135(9) 0.0118(10) 0.0191(12) 0.0011(8) 0.0107(8) 0.0008(8) C52 0.0152(10) 0.0118(10) 0.0157(11) 0.0023(8) 0.0099(8) 0.0000(8) C53 0.0191(10) 0.0134(10) 0.0120(11) 0.0022(8) 0.0089(8) 0.0030(8) C54 0.0184(10) 0.0122(10) 0.0111(10) 0.0024(8) 0.0059(8) 0.0025(8) C55 0.0183(10) 0.0153(10) 0.0099(10) 0.0014(8) 0.0018(8) 0.0022(8) C56 0.0187(10) 0.0126(10) 0.0108(10) 0.0003(8) 0.0034(8) 0.0021(8) C57 0.0184(10) 0.0107(9) 0.0116(10) -0.0004(8) 0.0012(8) 0.0000(8) C58 0.0165(10) 0.0096(9) 0.0141(11) -0.0030(8) 0.0009(8) 0.0004(8) C59 0.0146(9) 0.0085(9) 0.0140(11) 0.0004(8) -0.0005(8) -0.0019(7) C60 0.0143(9) 0.0068(9) 0.0159(11) 0.0002(8) 0.0007(8) 0.0012(7) C61 0.0143(9) 0.0053(8) 0.0170(11) 0.0009(8) 0.0022(8) 0.0014(7) C62 0.0147(9) 0.0069(9) 0.0177(11) 0.0024(8) 0.0024(8) 0.0036(7) C63 0.0127(9) 0.0095(9) 0.0173(11) 0.0043(8) 0.0016(8) 0.0053(7) C64 0.0089(9) 0.0121(10) 0.0200(12) 0.0020(8) 0.0046(8) 0.0035(7) C65 0.0120(9) 0.0103(9) 0.0179(11) 0.0001(8) 0.0067(8) 0.0038(7) C66 0.0139(9) 0.0126(10) 0.0147(11) -0.0010(8) 0.0082(8) 0.0035(8) C67 0.0193(10) 0.0141(10) 0.0120(11) -0.0008(8) 0.0077(8) 0.0046(8) C68 0.0201(10) 0.0113(9) 0.0095(10) -0.0017(8) 0.0049(8) 0.0039(8) C69 0.0167(10) 0.0081(9) 0.0129(10) -0.0025(8) 0.0038(8) 0.0038(7) C70 0.0125(9) 0.0105(9) 0.0154(11) -0.0018(8) 0.0040(8) 0.0031(7) C71 0.0171(10) 0.0231(12) 0.0121(11) 0.0005(9) 0.0001(8) -0.0039(9) C72 0.0196(11) 0.0154(11) 0.0210(12) -0.0051(9) 0.0017(9) -0.0043(9) C73 0.0174(10) 0.0198(11) 0.0159(12) -0.0049(9) 0.0044(8) 0.0019(9) C74 0.0150(10) 0.0164(11) 0.0176(12) -0.0015(9) 0.0024(8) 0.0059(8) C75 0.0113(9) 0.0227(12) 0.0182(12) -0.0016(9) 0.0029(8) -0.0007(8) C76 0.0135(9) 0.0155(10) 0.0173(11) 0.0023(9) 0.0011(8) -0.0032(8) C77 0.0189(10) 0.0083(9) 0.0185(12) -0.0002(8) 0.0010(8) -0.0006(8) C78 0.0231(12) 0.0136(10) 0.0198(12) -0.0054(9) 0.0023(9) 0.0038(9) C79 0.0201(11) 0.0199(12) 0.0230(13) 0.0022(10) 0.0129(9) 0.0070(9) C80 0.0107(9) 0.0176(11) 0.0277(13) 0.0036(10) 0.0051(9) 0.0023(8) C81 0.0207(11) 0.0109(10) 0.0224(13) 0.0026(9) 0.0069(9) 0.0009(8) C82 0.0186(11) 0.0179(11) 0.0203(12) 0.0080(9) 0.0048(9) 0.0040(9) _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 1.330(3) . ? F71B C71 1.343(3) . ? F71C C71 1.333(3) . ? F72A C72 1.328(3) . ? F72B C72 1.328(3) . ? F72C C72 1.325(3) . ? F73A C73 1.326(3) . ? F73B C73 1.334(3) . ? F73C C73 1.327(3) . ? F74A C74 1.326(3) . ? F74B C74 1.335(3) . ? F74C C74 1.334(3) . ? F75A C75 1.336(3) . ? F75B C75 1.320(3) . ? F75C C75 1.329(3) . ? F76A F76F 0.579(12) . ? F76A C76 1.286(6) . ? F76A F76E 1.712(10) . ? F76B F76D 0.520(12) . ? F76B C76 1.344(7) . ? F76C F76E 0.699(12) . ? F76C C76 1.345(5) . ? F76C F76D 1.758(15) . ? F76D C76 1.278(14) . ? F76E C76 1.333(7) . ? F76F C76 1.395(10) . ? F77A C77 1.326(3) . ? F77B C77 1.320(3) . ? F77C C77 1.325(3) . ? F78A C78 1.320(3) . ? F78B C78 1.337(3) . ? F78C C78 1.333(3) . ? F79A C79 1.319(3) . ? F79B C79 1.325(3) . ? F79C C79 1.324(3) . ? F80A C80 1.332(3) . ? F80B C80 1.332(3) . ? F80C C80 1.319(3) . ? F81A C81 1.334(3) . ? F81B C81 1.334(3) . ? F81C C81 1.332(3) . ? F82A C82 1.337(3) . ? F82B C82 1.325(3) . ? F82C C82 1.331(3) . ? C1 C2 1.516(3) . ? C1 C9 1.537(3) . ? C1 C73 1.539(3) . ? C1 C6 1.548(3) . ? C2 C3 1.359(3) . ? C2 C12 1.484(3) . ? C3 C15 1.447(3) . ? C3 C4 1.548(3) . ? C4 C17 1.514(3) . ? C4 C5 1.522(3) . ? C4 C74 1.557(3) . ? C5 C6 1.387(3) . ? C5 C20 1.423(3) . ? C6 C7 1.398(3) . ? C7 C22 1.378(3) . ? C7 C8 1.465(3) . ? C8 C9 1.344(3) . ? C8 C25 1.509(3) . ? C9 C10 1.507(3) . ? C10 C11 1.528(3) . ? C10 C27 1.538(3) . ? C10 C72 1.545(3) . ? C11 C29 1.403(3) . ? C11 C12 1.422(3) . ? C12 C13 1.395(3) . ? C13 C31 1.410(3) . ? C13 C14 1.529(3) . ? C14 C15 1.500(3) . ? C14 C33 1.535(3) . ? C14 C81 1.537(3) . ? C15 C16 1.356(3) . ? C16 C17 1.456(3) . ? C16 C35 1.510(3) . ? C17 C18 1.344(3) . ? C18 C37 1.452(3) . ? C18 C19 1.527(3) . ? C19 C20 1.531(3) . ? C19 C75 1.539(3) . ? C19 C39 1.552(3) . ? C20 C21 1.392(3) . ? C21 C22 1.412(3) . ? C21 C41 1.558(3) . ? C22 C23 1.464(3) . ? C23 C24 1.377(3) . ? C23 C42 1.424(3) . ? C24 C45 1.408(3) . ? C24 C25 1.545(3) . ? C25 C71 1.530(3) . ? C25 C26 1.533(3) . ? C26 C27 1.372(3) . ? C26 C46 1.425(3) . ? C27 C28 1.430(3) . ? C28 C48 1.370(3) . ? C28 C29 1.458(3) . ? C29 C30 1.408(3) . ? C30 C31 1.416(3) . ? C30 C50 1.453(3) . ? C31 C32 1.428(3) . ? C32 C52 1.387(3) . ? C32 C33 1.439(3) . ? C33 C34 1.363(3) . ? C34 C54 1.446(3) . ? C34 C35 1.536(3) . ? C35 C36 1.536(3) . ? C35 C82 1.538(3) . ? C36 C37 1.361(3) . ? C36 C55 1.432(3) . ? C37 C38 1.436(3) . ? C38 C57 1.392(3) . ? C38 C39 1.411(3) . ? C39 C40 1.387(3) . ? C40 C59 1.447(3) . ? C40 C41 1.531(3) . ? C41 C42 1.526(3) . ? C41 C76 1.551(3) . ? C42 C43 1.366(3) . ? C43 C44 1.423(3) . ? C43 C60 1.537(3) . ? C44 C45 1.393(3) . ? C44 C62 1.437(3) . ? C45 C46 1.450(3) . ? C46 C47 1.388(3) . ? C47 C48 1.412(3) . ? C47 C63 1.451(3) . ? C48 C49 1.529(3) . ? C49 C50 1.526(3) . ? C49 C80 1.541(3) . ? C49 C64 1.547(3) . ? C50 C51 1.368(3) . ? C51 C52 1.433(3) . ? C51 C66 1.555(3) . ? C52 C53 1.417(3) . ? C53 C54 1.394(3) . ? C53 C67 1.433(3) . ? C54 C55 1.427(3) . ? C55 C56 1.394(3) . ? C56 C57 1.429(3) . ? C56 C68 1.434(3) . ? C57 C58 1.413(3) . ? C58 C59 1.384(3) . ? C58 C69 1.558(3) . ? C59 C60 1.525(3) . ? C60 C77 1.553(3) . ? C60 C61 1.554(3) . ? C61 C70 1.385(3) . ? C61 C62 1.410(3) . ? C62 C63 1.386(3) . ? C63 C64 1.414(3) . ? C64 C65 1.385(3) . ? C65 C70 1.435(3) . ? C65 C66 1.532(3) . ? C66 C67 1.532(3) . ? C66 C79 1.560(3) . ? C67 C68 1.354(3) . ? C68 C69 1.528(3) . ? C69 C70 1.528(3) . ? C69 C78 1.537(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 F76F F76A C76 88.3(15) . . ? F76F F76A F76E 135.2(16) . . ? C76 F76A F76E 50.4(4) . . ? F76D F76B C76 72(2) . . ? F76E F76C C76 74.0(8) . . ? F76E F76C F76D 114.6(10) . . ? C76 F76C F76D 46.3(4) . . ? F76B F76D C76 86(2) . . ? F76B F76D F76C 129(2) . . ? C76 F76D F76C 49.5(5) . . ? F76C F76E C76 75.8(9) . . ? F76C F76E F76A 119.0(10) . . ? C76 F76E F76A 48.0(4) . . ? F76A F76F C76 67.2(13) . . ? C2 C1 C9 113.41(18) . . ? C2 C1 C73 110.67(19) . . ? C9 C1 C73 109.52(19) . . ? C2 C1 C6 109.79(19) . . ? C9 C1 C6 101.04(18) . . ? C73 C1 C6 112.10(18) . . ? C3 C2 C12 119.1(2) . . ? C3 C2 C1 118.0(2) . . ? C12 C2 C1 119.7(2) . . ? C2 C3 C15 122.2(2) . . ? C2 C3 C4 125.7(2) . . ? C15 C3 C4 107.77(19) . . ? C17 C4 C5 111.02(18) . . ? C17 C4 C3 99.80(18) . . ? C5 C4 C3 109.79(18) . . ? C17 C4 C74 109.55(18) . . ? C5 C4 C74 113.12(19) . . ? C3 C4 C74 112.80(18) . . ? C6 C5 C20 119.0(2) . . ? C6 C5 C4 116.45(19) . . ? C20 C5 C4 122.1(2) . . ? C5 C6 C7 120.8(2) . . ? C5 C6 C1 125.7(2) . . ? C7 C6 C1 108.00(19) . . ? C22 C7 C6 120.4(2) . . ? C22 C7 C8 121.5(2) . . ? C6 C7 C8 108.92(19) . . ? C9 C8 C7 110.1(2) . . ? C9 C8 C25 125.7(2) . . ? C7 C8 C25 121.1(2) . . ? C8 C9 C10 123.2(2) . . ? C8 C9 C1 110.00(19) . . ? C10 C9 C1 123.8(2) . . ? C9 C10 C11 108.66(18) . . ? C9 C10 C27 108.97(18) . . ? C11 C10 C27 100.94(18) . . ? C9 C10 C72 115.72(19) . . ? C11 C10 C72 110.58(19) . . ? C27 C10 C72 110.92(19) . . ? C29 C11 C12 121.5(2) . . ? C29 C11 C10 110.29(19) . . ? C12 C11 C10 124.3(2) . . ? C13 C12 C11 115.3(2) . . ? C13 C12 C2 118.8(2) . . ? C11 C12 C2 120.6(2) . . ? C12 C13 C31 121.4(2) . . ? C12 C13 C14 123.7(2) . . ? C31 C13 C14 109.6(2) . . ? C15 C14 C13 108.38(18) . . ? C15 C14 C33 108.83(19) . . ? C13 C14 C33 101.87(17) . . ? C15 C14 C81 112.73(19) . . ? C13 C14 C81 110.00(19) . . ? C33 C14 C81 114.36(19) . . ? C16 C15 C3 111.0(2) . . ? C16 C15 C14 123.9(2) . . ? C3 C15 C14 121.8(2) . . ? C15 C16 C17 108.7(2) . . ? C15 C16 C35 124.8(2) . . ? C17 C16 C35 122.3(2) . . ? C18 C17 C16 120.9(2) . . ? C18 C17 C4 124.3(2) . . ? C16 C17 C4 109.52(19) . . ? C17 C18 C37 118.5(2) . . ? C17 C18 C19 123.6(2) . . ? C37 C18 C19 110.37(18) . . ? C18 C19 C20 110.95(18) . . ? C18 C19 C75 109.45(18) . . ? C20 C19 C75 111.22(18) . . ? C18 C19 C39 100.34(17) . . ? C20 C19 C39 109.31(17) . . ? C75 C19 C39 115.09(18) . . ? C21 C20 C5 119.9(2) . . ? C21 C20 C19 116.37(19) . . ? C5 C20 C19 121.88(19) . . ? C20 C21 C22 119.9(2) . . ? C20 C21 C41 126.0(2) . . ? C22 C21 C41 108.65(18) . . ? C7 C22 C21 119.9(2) . . ? C7 C22 C23 119.32(19) . . ? C21 C22 C23 110.28(19) . . ? C24 C23 C42 121.8(2) . . ? C24 C23 C22 120.9(2) . . ? C42 C23 C22 107.01(19) . . ? C23 C24 C45 118.5(2) . . ? C23 C24 C25 123.2(2) . . ? C45 C24 C25 109.74(19) . . ? C8 C25 C71 110.84(19) . . ? C8 C25 C26 108.50(18) . . ? C71 C25 C26 115.17(18) . . ? C8 C25 C24 109.72(18) . . ? C71 C25 C24 111.15(19) . . ? C26 C25 C24 101.00(18) . . ? C27 C26 C46 118.9(2) . . ? C27 C26 C25 121.9(2) . . ? C46 C26 C25 109.68(19) . . ? C26 C27 C28 120.1(2) . . ? C26 C27 C10 124.6(2) . . ? C28 C27 C10 108.5(2) . . ? C48 C28 C27 121.2(2) . . ? C48 C28 C29 119.7(2) . . ? C27 C28 C29 108.95(19) . . ? C11 C29 C30 121.6(2) . . ? C11 C29 C28 108.4(2) . . ? C30 C29 C28 121.5(2) . . ? C29 C30 C31 115.2(2) . . ? C29 C30 C50 120.7(2) . . ? C31 C30 C50 118.9(2) . . ? C13 C31 C30 121.9(2) . . ? C13 C31 C32 109.2(2) . . ? C30 C31 C32 121.2(2) . . ? C52 C32 C31 118.2(2) . . ? C52 C32 C33 121.2(2) . . ? C31 C32 C33 109.8(2) . . ? C34 C33 C32 119.8(2) . . ? C34 C33 C14 123.5(2) . . ? C32 C33 C14 107.8(2) . . ? C33 C34 C54 119.1(2) . . ? C33 C34 C35 123.3(2) . . ? C54 C34 C35 108.99(19) . . ? C16 C35 C36 108.33(18) . . ? C16 C35 C34 108.33(19) . . ? C36 C35 C34 101.23(18) . . ? C16 C35 C82 113.07(19) . . ? C36 C35 C82 110.76(19) . . ? C34 C35 C82 114.35(19) . . ? C37 C36 C55 119.9(2) . . ? C37 C36 C35 122.0(2) . . ? C55 C36 C35 109.5(2) . . ? C36 C37 C38 120.5(2) . . ? C36 C37 C18 123.1(2) . . ? C38 C37 C18 106.64(19) . . ? C57 C38 C39 120.4(2) . . ? C57 C38 C37 120.0(2) . . ? C39 C38 C37 111.2(2) . . ? C40 C39 C38 120.0(2) . . ? C40 C39 C19 125.8(2) . . ? C38 C39 C19 108.91(19) . . ? C39 C40 C59 119.4(2) . . ? C39 C40 C41 117.0(2) . . ? C59 C40 C41 121.79(19) . . ? C42 C41 C40 111.03(18) . . ? C42 C41 C76 109.32(18) . . ? C40 C41 C76 113.06(18) . . ? C42 C41 C21 100.44(17) . . ? C40 C41 C21 108.97(17) . . ? C76 C41 C21 113.34(18) . . ? C43 C42 C23 119.5(2) . . ? C43 C42 C41 123.6(2) . . ? C23 C42 C41 110.92(19) . . ? C42 C43 C44 119.1(2) . . ? C42 C43 C60 123.9(2) . . ? C44 C43 C60 110.15(19) . . ? C45 C44 C43 120.8(2) . . ? C45 C44 C62 120.3(2) . . ? C43 C44 C62 108.0(2) . . ? C44 C45 C24 119.9(2) . . ? C44 C45 C46 120.1(2) . . ? C24 C45 C46 109.4(2) . . ? C47 C46 C26 120.2(2) . . ? C47 C46 C45 119.3(2) . . ? C26 C46 C45 108.76(19) . . ? C46 C47 C48 120.9(2) . . ? C46 C47 C63 120.3(2) . . ? C48 C47 C63 107.5(2) . . ? C28 C48 C47 118.4(2) . . ? C28 C48 C49 123.0(2) . . ? C47 C48 C49 110.5(2) . . ? C50 C49 C48 113.24(18) . . ? C50 C49 C80 111.13(18) . . ? C48 C49 C80 108.40(19) . . ? C50 C49 C64 108.85(19) . . ? C48 C49 C64 100.96(18) . . ? C80 C49 C64 113.95(18) . . ? C51 C50 C30 119.2(2) . . ? C51 C50 C49 118.4(2) . . ? C30 C50 C49 119.6(2) . . ? C50 C51 C52 121.1(2) . . ? C50 C51 C66 125.1(2) . . ? C52 C51 C66 108.6(2) . . ? C32 C52 C53 119.4(2) . . ? C32 C52 C51 121.1(2) . . ? C53 C52 C51 110.1(2) . . ? C54 C53 C52 119.4(2) . . ? C54 C53 C67 121.4(2) . . ? C52 C53 C67 108.4(2) . . ? C53 C54 C55 118.6(2) . . ? C53 C54 C34 121.0(2) . . ? C55 C54 C34 109.08(19) . . ? C56 C55 C54 119.3(2) . . ? C56 C55 C36 120.3(2) . . ? C54 C55 C36 109.4(2) . . ? C55 C56 C57 119.6(2) . . ? C55 C56 C68 121.2(2) . . ? C57 C56 C68 108.0(2) . . ? C38 C57 C58 120.4(2) . . ? C38 C57 C56 119.6(2) . . ? C58 C57 C56 110.8(2) . . ? C59 C58 C57 119.7(2) . . ? C59 C58 C69 126.3(2) . . ? C57 C58 C69 108.4(2) . . ? C58 C59 C40 120.1(2) . . ? C58 C59 C60 115.9(2) . . ? C40 C59 C60 122.2(2) . . ? C59 C60 C43 110.67(18) . . ? C59 C60 C77 112.00(18) . . ? C43 C60 C77 109.93(19) . . ? C59 C60 C61 109.37(18) . . ? C43 C60 C61 99.99(17) . . ? C77 C60 C61 114.26(18) . . ? C70 C61 C62 119.8(2) . . ? C70 C61 C60 125.9(2) . . ? C62 C61 C60 108.94(19) . . ? C63 C62 C61 120.3(2) . . ? C63 C62 C44 119.8(2) . . ? C61 C62 C44 110.4(2) . . ? C62 C63 C64 120.2(2) . . ? C62 C63 C47 120.1(2) . . ? C64 C63 C47 110.6(2) . . ? C65 C64 C63 120.3(2) . . ? C65 C64 C49 125.8(2) . . ? C63 C64 C49 108.2(2) . . ? C64 C65 C70 119.2(2) . . ? C64 C65 C66 116.8(2) . . ? C70 C65 C66 122.4(2) . . ? C67 C66 C65 110.79(18) . . ? C67 C66 C51 99.84(18) . . ? C65 C66 C51 108.84(18) . . ? C67 C66 C79 110.62(19) . . ? C65 C66 C79 112.65(18) . . ? C51 C66 C79 113.39(19) . . ? C68 C67 C53 119.8(2) . . ? C68 C67 C66 123.1(2) . . ? C53 C67 C66 110.3(2) . . ? C67 C68 C56 119.6(2) . . ? C67 C68 C69 124.5(2) . . ? C56 C68 C69 109.72(19) . . ? C70 C69 C68 110.85(18) . . ? C70 C69 C78 111.43(18) . . ? C68 C69 C78 108.61(19) . . ? C70 C69 C58 109.02(18) . . ? C68 C69 C58 100.55(17) . . ? C78 C69 C58 115.87(19) . . ? C61 C70 C65 120.2(2) . . ? C61 C70 C69 116.4(2) . . ? C65 C70 C69 121.6(2) . . ? F71A C71 F71C 107.97(19) . . ? F71A C71 F71B 107.9(2) . . ? F71C C71 F71B 107.4(2) . . ? F71A C71 C25 111.8(2) . . ? F71C C71 C25 111.9(2) . . ? F71B C71 C25 109.77(19) . . ? F72C C72 F72B 107.2(2) . . ? F72C C72 F72A 107.9(2) . . ? F72B C72 F72A 107.0(2) . . ? F72C C72 C10 111.2(2) . . ? F72B C72 C10 112.3(2) . . ? F72A C72 C10 111.0(2) . . ? F73A C73 F73C 106.9(2) . . ? F73A C73 F73B 107.0(2) . . ? F73C C73 F73B 107.8(2) . . ? F73A C73 C1 112.3(2) . . ? F73C C73 C1 111.15(19) . . ? F73B C73 C1 111.4(2) . . ? F74A C74 F74C 106.6(2) . . ? F74A C74 F74B 108.0(2) . . ? F74C C74 F74B 106.4(2) . . ? F74A C74 C4 112.71(19) . . ? F74C C74 C4 111.68(19) . . ? F74B C74 C4 111.09(19) . . ? F75B C75 F75C 107.4(2) . . ? F75B C75 F75A 107.7(2) . . ? F75C C75 F75A 107.8(2) . . ? F75B C75 C19 113.1(2) . . ? F75C C75 C19 110.01(19) . . ? F75A C75 C19 110.65(19) . . ? F76D C76 F76A 124.0(7) . . ? F76D C76 F76E 110.5(7) . . ? F76A C76 F76E 81.6(6) . . ? F76D C76 F76B 22.7(5) . . ? F76A C76 F76B 106.6(4) . . ? F76E C76 F76B 126.1(5) . . ? F76D C76 F76C 84.1(5) . . ? F76A C76 F76C 108.8(3) . . ? F76E C76 F76C 30.2(5) . . ? F76B C76 F76C 104.3(3) . . ? F76D C76 F76F 107.3(6) . . ? F76A C76 F76F 24.5(5) . . ? F76E C76 F76F 104.8(5) . . ? F76B C76 F76F 86.4(6) . . ? F76C C76 F76F 128.8(5) . . ? F76D C76 C41 111.3(7) . . ? F76A C76 C41 112.7(3) . . ? F76E C76 C41 113.2(4) . . ? F76B C76 C41 111.8(3) . . ? F76C C76 C41 112.1(2) . . ? F76F C76 C41 109.4(4) . . ? F77B C77 F77C 106.5(2) . . ? F77B C77 F77A 107.7(2) . . ? F77C C77 F77A 107.4(2) . . ? F77B C77 C60 112.7(2) . . ? F77C C77 C60 111.18(19) . . ? F77A C77 C60 111.07(19) . . ? F78A C78 F78C 107.0(2) . . ? F78A C78 F78B 108.2(2) . . ? F78C C78 F78B 107.2(2) . . ? F78A C78 C69 113.6(2) . . ? F78C C78 C69 110.1(2) . . ? F78B C78 C69 110.52(19) . . ? F79A C79 F79C 107.4(2) . . ? F79A C79 F79B 107.4(2) . . ? F79C C79 F79B 106.5(2) . . ? F79A C79 C66 112.6(2) . . ? F79C C79 C66 111.4(2) . . ? F79B C79 C66 111.3(2) . . ? F80C C80 F80B 107.7(2) . . ? F80C C80 F80A 107.9(2) . . ? F80B C80 F80A 107.5(2) . . ? F80C C80 C49 113.0(2) . . ? F80B C80 C49 109.9(2) . . ? F80A C80 C49 110.65(19) . . ? F81C C81 F81B 107.6(2) . . ? F81C C81 F81A 107.69(19) . . ? F81B C81 F81A 108.1(2) . . ? F81C C81 C14 111.8(2) . . ? F81B C81 C14 110.88(19) . . ? F81A C81 C14 110.6(2) . . ? F82B C82 F82C 108.2(2) . . ? F82B C82 F82A 108.3(2) . . ? F82C C82 F82A 107.8(2) . . ? F82B C82 C35 110.6(2) . . ? F82C C82 C35 111.5(2) . . ? F82A C82 C35 110.22(19) . . ? _diffrn_measured_fraction_theta_max 0.953 _diffrn_reflns_theta_full 33.73 _diffrn_measured_fraction_theta_full 0.953 _refine_diff_density_max 0.596 _refine_diff_density_min -0.396 _refine_diff_density_rms 0.100 # Attachment 'C70CF312_2.CIF' data_cf3121c _database_code_depnum_ccdc_archive 'CCDC 295148' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety C70(CF3)12 _chemical_formula_sum 'C82 F36' _chemical_formula_weight 1668.82 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 14.5320(10) _cell_length_b 21.131(2) _cell_length_c 18.1100(10) _cell_angle_alpha 90.00 _cell_angle_beta 98.560(10) _cell_angle_gamma 90.00 _cell_volume 5499.2(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 2000 _cell_measurement_theta_min 5 _cell_measurement_theta_max 27 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.016 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3264 _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 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type IPDS(Stoe) _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 67022 _diffrn_reflns_av_R_equivalents 0.0718 _diffrn_reflns_av_sigmaI/netI 0.0753 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.22 _diffrn_reflns_theta_max 34.34 _reflns_number_total 22948 _reflns_number_gt 15719 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _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^)+(0.0420P)^2^+2.9923P] 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 22948 _refine_ls_number_parameters 1147 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1192 _refine_ls_R_factor_gt 0.0741 _refine_ls_wR_factor_ref 0.1382 _refine_ls_wR_factor_gt 0.1281 _refine_ls_goodness_of_fit_ref 1.175 _refine_ls_restrained_S_all 1.175 _refine_ls_shift/su_max 0.012 _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 0.52101(10) 0.02012(5) 0.16792(7) 0.0255(3) Uani 1 1 d . . . F71B F 0.59288(11) 0.09124(6) 0.11406(8) 0.0328(3) Uani 1 1 d . . . F71C F 0.44430(12) 0.07998(6) 0.08488(7) 0.0337(3) Uani 1 1 d . . . F72A F 0.60633(11) -0.01817(6) 0.42387(8) 0.0289(3) Uani 1 1 d . . . F72B F 0.46712(10) -0.03423(6) 0.37064(8) 0.0295(3) Uani 1 1 d . . . F72C F 0.57828(11) -0.02645(6) 0.30475(8) 0.0302(3) Uani 1 1 d . . . F73A F 0.84669(9) 0.12081(7) 0.41425(9) 0.0323(3) Uani 1 1 d . . . F73B F 0.75787(11) 0.03991(6) 0.41063(9) 0.0347(3) Uani 1 1 d . . . F73C F 0.78883(10) 0.08084(7) 0.30905(7) 0.0302(3) Uani 1 1 d . . . F74A F 0.90353(8) 0.23861(7) 0.39744(7) 0.0252(3) Uani 1 1 d . . . F74B F 0.89714(8) 0.21748(7) 0.51271(7) 0.0245(3) Uani 1 1 d . . . F74C F 0.90483(9) 0.31373(6) 0.47718(8) 0.0287(3) Uani 1 1 d . . . F75A F 0.84971(9) 0.39150(7) 0.35527(10) 0.0342(3) Uani 1 1 d . . . F75B F 0.77024(9) 0.47613(6) 0.36639(8) 0.0248(3) Uani 1 1 d . . . F75C F 0.76221(11) 0.42964(7) 0.26046(8) 0.0329(3) Uani 1 1 d . . . F76A F 0.5234(6) 0.3966(3) 0.0871(4) 0.0182(13) Uani 0.66(5) 1 d P . . F76B F 0.6673(5) 0.3731(4) 0.1260(3) 0.0198(14) Uani 0.66(5) 1 d P . . F76C F 0.6025(5) 0.4562(3) 0.1689(5) 0.0236(14) Uani 0.66(5) 1 d P . . F76D F 0.626(4) 0.4492(13) 0.1735(12) 0.066(6) Uani 0.34(5) 1 d P . . F76E F 0.5231(13) 0.4077(17) 0.0986(18) 0.053(4) Uani 0.34(5) 1 d P . . F76F F 0.651(2) 0.3680(12) 0.1184(14) 0.058(4) Uani 0.34(5) 1 d P . . F77A F 0.2764(3) 0.47121(12) 0.20114(13) 0.0262(7) Uani 0.782(11) 1 d P . . F77B F 0.36461(17) 0.44116(16) 0.12393(19) 0.0316(9) Uani 0.782(11) 1 d P . . F77C F 0.2318(3) 0.39734(18) 0.1239(2) 0.0283(8) Uani 0.782(11) 1 d P . . F77D F 0.3372(9) 0.4100(8) 0.0947(6) 0.042(4) Uani 0.218(11) 1 d P . . F77E F 0.2136(9) 0.4064(7) 0.1458(8) 0.028(2) Uani 0.218(11) 1 d P . . F77F F 0.3204(12) 0.4757(4) 0.1795(8) 0.041(4) Uani 0.218(11) 1 d P . . F78A F 0.2781(2) 0.51905(15) 0.34588(18) 0.0210(5) Uani 0.807(10) 1 d P . . F78B F 0.16824(17) 0.45470(9) 0.3039(2) 0.0299(8) Uani 0.807(10) 1 d P . . F78C F 0.1958(2) 0.47582(14) 0.42012(17) 0.0351(9) Uani 0.807(10) 1 d P . . F78D F 0.1601(8) 0.4518(6) 0.3815(10) 0.043(5) Uani 0.193(10) 1 d P . . F78E F 0.2725(11) 0.5158(7) 0.3752(11) 0.036(4) Uani 0.193(10) 1 d P . . F78F F 0.2069(12) 0.4678(6) 0.2779(6) 0.040(4) Uani 0.193(10) 1 d P . . F79A F 0.12656(8) 0.37191(6) 0.47832(7) 0.0214(2) Uani 1 1 d . . . F79B F 0.15655(10) 0.30005(7) 0.56316(8) 0.0325(3) Uani 1 1 d . . . F79C F 0.08667(9) 0.27602(7) 0.45383(10) 0.0392(4) Uani 1 1 d . . . F80A F 0.11108(9) 0.15949(7) 0.46154(8) 0.0272(3) Uani 1 1 d . . . F80B F 0.17901(10) 0.07575(6) 0.43122(8) 0.0304(3) Uani 1 1 d . . . F80C F 0.09422(10) 0.13092(8) 0.34686(8) 0.0353(3) Uani 1 1 d . . . F81A F 0.34574(9) 0.15728(6) 0.66257(7) 0.0244(3) Uani 1 1 d . . . F81B F 0.40437(11) 0.23946(6) 0.72178(7) 0.0290(3) Uani 1 1 d . . . F81C F 0.49134(9) 0.15882(6) 0.70876(7) 0.0233(3) Uani 1 1 d . . . F82A F 0.43411(10) 0.36043(6) 0.71937(6) 0.0225(3) Uani 1 1 d . . . F82B F 0.52443(9) 0.43482(6) 0.69147(7) 0.0223(3) Uani 1 1 d . . . F82C F 0.37672(9) 0.43855(6) 0.65142(7) 0.0227(3) Uani 1 1 d . . . C1 C 0.68541(13) 0.13797(8) 0.37394(10) 0.0129(3) Uani 1 1 d . . . C2 C 0.66647(12) 0.15625(8) 0.45129(10) 0.0123(3) Uani 1 1 d . . . C3 C 0.70901(12) 0.20988(9) 0.48332(10) 0.0130(3) Uani 1 1 d . . . C4 C 0.75894(12) 0.26121(8) 0.44208(10) 0.0129(3) Uani 1 1 d . . . C5 C 0.72081(12) 0.25832(8) 0.35900(10) 0.0122(3) Uani 1 1 d . . . C6 C 0.69714(12) 0.19894(8) 0.32918(10) 0.0126(3) Uani 1 1 d . . . C7 C 0.64282(13) 0.19247(8) 0.25930(10) 0.0126(3) Uani 1 1 d . . . C8 C 0.58448(13) 0.13560(8) 0.25884(10) 0.0128(3) Uani 1 1 d . . . C9 C 0.60064(13) 0.10727(8) 0.32588(10) 0.0132(3) Uani 1 1 d . . . C10 C 0.52804(13) 0.06847(8) 0.35734(10) 0.0131(3) Uani 1 1 d . . . C11 C 0.51604(13) 0.09613(8) 0.43350(10) 0.0124(3) Uani 1 1 d . . . C12 C 0.58501(13) 0.13097(8) 0.47917(10) 0.0118(3) Uani 1 1 d . . . C13 C 0.55381(13) 0.16118(8) 0.54079(10) 0.0123(3) Uani 1 1 d . . . C14 C 0.60276(13) 0.21414(8) 0.57698(10) 0.0126(3) Uani 1 1 d . . . C15 C 0.67692(12) 0.23875(9) 0.54651(10) 0.0129(3) Uani 1 1 d . . . C16 C 0.68809(12) 0.30598(8) 0.54396(10) 0.0123(3) Uani 1 1 d . . . C17 C 0.72582(12) 0.32110(8) 0.47745(10) 0.0121(3) Uani 1 1 d . . . C18 C 0.69490(12) 0.37366(8) 0.43787(10) 0.0117(3) Uani 1 1 d . . . C19 C 0.68844(12) 0.37876(8) 0.35326(10) 0.0111(3) Uani 1 1 d . . . C20 C 0.68771(12) 0.31351(8) 0.31712(10) 0.0112(3) Uani 1 1 d . . . C21 C 0.63378(12) 0.30646(8) 0.24741(10) 0.0116(3) Uani 1 1 d . . . C22 C 0.61270(12) 0.24557(8) 0.21806(9) 0.0114(3) Uani 1 1 d . . . C23 C 0.52035(13) 0.24508(8) 0.17344(9) 0.0121(3) Uani 1 1 d . . . C24 C 0.46457(13) 0.19196(8) 0.16959(9) 0.0129(3) Uani 1 1 d . . . C25 C 0.49850(14) 0.12696(8) 0.20157(10) 0.0141(3) Uani 1 1 d . . . C26 C 0.41808(13) 0.10769(8) 0.24247(10) 0.0138(3) Uani 1 1 d . . . C27 C 0.43197(13) 0.08250(8) 0.31285(10) 0.0130(3) Uani 1 1 d . . . C28 C 0.36878(13) 0.09713(8) 0.36347(10) 0.0126(3) Uani 1 1 d . . . C29 C 0.42177(13) 0.10523(8) 0.43784(10) 0.0120(3) Uani 1 1 d . . . C30 C 0.39021(13) 0.14588(8) 0.49124(10) 0.0119(3) Uani 1 1 d . . . C31 C 0.45853(13) 0.16679(8) 0.54762(9) 0.0114(3) Uani 1 1 d . . . C32 C 0.44437(13) 0.22063(8) 0.60114(10) 0.0122(3) Uani 1 1 d . . . C33 C 0.53875(13) 0.25428(8) 0.60841(9) 0.0121(3) Uani 1 1 d . . . C34 C 0.54888(13) 0.31869(8) 0.60610(9) 0.0124(3) Uani 1 1 d . . . C35 C 0.62410(12) 0.34502(8) 0.57193(9) 0.0121(3) Uani 1 1 d . . . C36 C 0.59124(12) 0.39990(8) 0.52984(9) 0.0114(3) Uani 1 1 d . . . C37 C 0.62537(12) 0.41255(8) 0.46339(10) 0.0112(3) Uani 1 1 d . . . C38 C 0.56193(12) 0.43206(8) 0.39943(10) 0.0105(3) Uani 1 1 d . . . C39 C 0.59075(12) 0.40903(8) 0.33331(10) 0.0106(3) Uani 1 1 d . . . C40 C 0.52453(12) 0.39314(8) 0.27283(9) 0.0106(3) Uani 1 1 d . . . C41 C 0.55839(13) 0.35386(8) 0.21126(9) 0.0109(3) Uani 1 1 d . . . C42 C 0.48303(13) 0.30721(8) 0.17729(9) 0.0122(3) Uani 1 1 d . . . C43 C 0.39064(13) 0.31529(8) 0.18147(9) 0.0126(3) Uani 1 1 d . . . C44 C 0.33346(13) 0.26074(9) 0.18318(10) 0.0135(3) Uani 1 1 d . . . C45 C 0.36969(13) 0.20007(8) 0.17680(9) 0.0134(3) Uani 1 1 d . . . C46 C 0.34056(14) 0.14844(8) 0.22105(10) 0.0144(3) Uani 1 1 d . . . C47 C 0.27730(13) 0.16034(8) 0.27008(10) 0.0138(3) Uani 1 1 d . . . C48 C 0.29052(13) 0.13246(8) 0.34182(10) 0.0136(3) Uani 1 1 d . . . C49 C 0.24256(13) 0.17178(8) 0.39609(10) 0.0132(3) Uani 1 1 d . . . C50 C 0.30535(12) 0.18449(8) 0.46983(10) 0.0126(3) Uani 1 1 d . . . C51 C 0.29942(12) 0.24170(8) 0.50260(10) 0.0117(3) Uani 1 1 d . . . C52 C 0.37076(12) 0.26410(8) 0.56213(10) 0.0115(3) Uani 1 1 d . . . C53 C 0.37968(12) 0.32798(8) 0.55934(10) 0.0119(3) Uani 1 1 d . . . C54 C 0.46535(12) 0.36434(8) 0.59451(9) 0.0115(3) Uani 1 1 d . . . C55 C 0.49457(13) 0.40963(8) 0.53562(10) 0.0122(3) Uani 1 1 d . . . C56 C 0.43421(12) 0.42727(8) 0.47388(10) 0.0115(3) Uani 1 1 d . . . C57 C 0.46774(12) 0.43877(8) 0.40478(10) 0.0107(3) Uani 1 1 d . . . C58 C 0.40016(12) 0.42274(8) 0.34351(10) 0.0105(3) Uani 1 1 d . . . C59 C 0.42721(12) 0.40030(8) 0.27811(9) 0.0111(3) Uani 1 1 d . . . C60 C 0.35145(13) 0.37016(8) 0.22191(10) 0.0123(3) Uani 1 1 d . . . C61 C 0.28179(12) 0.33444(8) 0.26433(10) 0.0131(3) Uani 1 1 d . . . C62 C 0.26810(12) 0.27264(9) 0.23449(10) 0.0130(3) Uani 1 1 d . . . C63 C 0.24006(12) 0.22352(9) 0.27694(10) 0.0136(3) Uani 1 1 d . . . C64 C 0.22581(12) 0.23481(9) 0.35112(10) 0.0136(3) Uani 1 1 d . . . C65 C 0.23931(12) 0.29525(9) 0.38126(10) 0.0128(3) Uani 1 1 d . . . C66 C 0.24841(12) 0.30026(8) 0.46575(10) 0.0121(3) Uani 1 1 d . . . C67 C 0.31600(12) 0.35248(8) 0.49624(10) 0.0122(3) Uani 1 1 d . . . C68 C 0.34037(12) 0.40077(8) 0.45524(10) 0.0116(3) Uani 1 1 d . . . C69 C 0.30644(12) 0.40859(8) 0.37190(10) 0.0120(3) Uani 1 1 d . . . C70 C 0.26710(12) 0.34640(8) 0.33685(10) 0.0127(3) Uani 1 1 d . . . C71 C 0.51422(16) 0.07881(9) 0.14085(11) 0.0198(4) Uani 1 1 d . . . C72 C 0.54598(15) -0.00344(9) 0.36371(11) 0.0183(4) Uani 1 1 d . . . C73 C 0.77113(14) 0.09431(9) 0.37726(11) 0.0178(4) Uani 1 1 d . . . C74 C 0.86759(13) 0.25706(10) 0.45729(11) 0.0173(3) Uani 1 1 d . . . C75 C 0.76869(13) 0.41986(9) 0.33341(11) 0.0164(3) Uani 1 1 d . . . C76 C 0.58911(14) 0.39579(9) 0.14836(10) 0.0151(3) Uani 1 1 d . . . C77 C 0.30507(14) 0.41989(9) 0.16571(11) 0.0160(3) Uani 1 1 d . . . C78 C 0.23581(14) 0.46425(9) 0.35819(12) 0.0179(4) Uani 1 1 d . . . C79 C 0.15281(14) 0.31194(10) 0.49052(12) 0.0186(4) Uani 1 1 d . . . C80 C 0.15475(14) 0.13475(10) 0.40929(11) 0.0193(4) Uani 1 1 d . . . C81 C 0.42100(14) 0.19399(9) 0.67482(10) 0.0161(3) Uani 1 1 d . . . C82 C 0.44987(14) 0.39965(8) 0.66545(10) 0.0150(3) 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 0.0468(8) 0.0097(5) 0.0227(6) -0.0020(4) 0.0138(6) -0.0003(5) F71B 0.0527(9) 0.0231(6) 0.0297(7) -0.0069(5) 0.0299(7) -0.0075(6) F71C 0.0563(10) 0.0234(6) 0.0182(6) -0.0094(5) -0.0049(6) 0.0010(6) F72A 0.0419(8) 0.0142(5) 0.0292(7) 0.0080(5) 0.0012(6) 0.0066(6) F72B 0.0333(7) 0.0104(5) 0.0479(8) 0.0043(5) 0.0162(6) -0.0024(5) F72C 0.0546(9) 0.0128(5) 0.0280(7) -0.0007(5) 0.0221(6) 0.0081(6) F73A 0.0175(6) 0.0315(7) 0.0456(9) -0.0079(6) -0.0021(6) 0.0108(6) F73B 0.0364(8) 0.0217(6) 0.0508(9) 0.0188(6) 0.0220(7) 0.0154(6) F73C 0.0316(7) 0.0367(7) 0.0250(7) -0.0008(6) 0.0127(6) 0.0182(6) F74A 0.0116(5) 0.0433(8) 0.0215(6) -0.0013(5) 0.0052(4) 0.0059(5) F74B 0.0141(5) 0.0348(7) 0.0230(6) 0.0068(5) -0.0024(5) 0.0071(5) F74C 0.0108(5) 0.0253(6) 0.0489(8) -0.0058(6) 0.0005(5) -0.0022(5) F75A 0.0107(6) 0.0259(7) 0.0670(10) 0.0085(7) 0.0091(6) -0.0001(5) F75B 0.0224(6) 0.0161(5) 0.0383(7) -0.0085(5) 0.0125(5) -0.0099(5) F75C 0.0409(8) 0.0371(8) 0.0243(7) -0.0022(6) 0.0162(6) -0.0223(7) F76A 0.0193(17) 0.0240(19) 0.0102(15) 0.0068(13) -0.0013(9) -0.0016(11) F76B 0.0128(17) 0.0307(18) 0.018(2) 0.0095(16) 0.0108(14) 0.0064(12) F76C 0.042(3) 0.0094(14) 0.0217(18) 0.0013(10) 0.0134(12) -0.0077(17) F76D 0.139(16) 0.039(7) 0.024(4) -0.003(5) 0.022(9) -0.055(8) F76E 0.039(5) 0.072(10) 0.045(8) 0.043(7) 0.000(5) -0.010(6) F76F 0.054(9) 0.055(7) 0.075(9) 0.045(6) 0.048(6) 0.025(6) F77A 0.0418(15) 0.0167(9) 0.0180(9) 0.0001(7) -0.0024(9) 0.0153(9) F77B 0.0283(11) 0.0350(15) 0.0338(15) 0.0254(13) 0.0117(10) 0.0104(10) F77C 0.0299(18) 0.0220(11) 0.0262(16) 0.0049(11) -0.0177(11) -0.0016(11) F77D 0.046(6) 0.058(8) 0.026(5) 0.028(5) 0.017(4) 0.028(6) F77E 0.018(4) 0.034(6) 0.028(6) 0.011(4) -0.008(4) 0.002(4) F77F 0.062(9) 0.013(3) 0.037(6) 0.008(3) -0.027(6) -0.005(4) F78A 0.0202(9) 0.0105(7) 0.0321(14) 0.0028(10) 0.0029(11) 0.0031(6) F78B 0.0171(10) 0.0211(9) 0.0458(17) -0.0027(9) -0.0138(10) 0.0074(7) F78C 0.0398(15) 0.0344(13) 0.0366(14) 0.0142(10) 0.0243(12) 0.0275(12) F78D 0.026(5) 0.037(6) 0.071(11) 0.026(6) 0.026(6) 0.025(4) F78E 0.031(6) 0.010(4) 0.063(10) -0.011(6) -0.010(7) 0.006(4) F78F 0.053(8) 0.039(5) 0.024(4) -0.006(4) -0.012(5) 0.030(6) F79A 0.0184(6) 0.0225(6) 0.0248(6) 0.0044(5) 0.0086(5) 0.0088(5) F79B 0.0322(7) 0.0394(8) 0.0318(7) 0.0172(6) 0.0238(6) 0.0158(6) F79C 0.0111(6) 0.0378(8) 0.0709(11) -0.0200(8) 0.0135(6) -0.0074(6) F80A 0.0204(6) 0.0316(7) 0.0330(7) -0.0047(6) 0.0148(5) -0.0067(5) F80B 0.0326(7) 0.0177(6) 0.0444(8) 0.0025(5) 0.0172(6) -0.0103(5) F80C 0.0227(7) 0.0540(9) 0.0276(7) 0.0008(6) -0.0013(5) -0.0235(7) F81A 0.0267(7) 0.0258(6) 0.0232(6) 0.0045(5) 0.0117(5) -0.0079(5) F81B 0.0551(9) 0.0183(6) 0.0179(6) -0.0020(5) 0.0202(6) 0.0013(6) F81C 0.0308(7) 0.0238(6) 0.0153(5) 0.0081(5) 0.0033(5) 0.0026(5) F82A 0.0368(7) 0.0186(6) 0.0145(5) -0.0009(4) 0.0114(5) -0.0031(5) F82B 0.0291(7) 0.0213(6) 0.0164(5) -0.0069(4) 0.0037(5) -0.0075(5) F82C 0.0288(7) 0.0188(6) 0.0221(6) -0.0043(5) 0.0094(5) 0.0063(5) C1 0.0136(8) 0.0115(7) 0.0145(8) 0.0018(6) 0.0050(6) 0.0043(6) C2 0.0112(7) 0.0124(7) 0.0131(7) 0.0028(6) 0.0017(6) 0.0038(6) C3 0.0087(7) 0.0153(8) 0.0147(8) 0.0034(6) 0.0004(6) 0.0043(6) C4 0.0077(7) 0.0144(7) 0.0164(8) 0.0008(6) 0.0016(6) 0.0025(6) C5 0.0085(7) 0.0139(7) 0.0151(8) 0.0010(6) 0.0042(6) 0.0018(6) C6 0.0114(7) 0.0115(7) 0.0160(8) 0.0024(6) 0.0058(6) 0.0024(6) C7 0.0147(8) 0.0105(7) 0.0142(8) -0.0002(6) 0.0076(6) 0.0010(6) C8 0.0167(8) 0.0085(7) 0.0145(8) -0.0011(6) 0.0067(6) 0.0018(6) C9 0.0174(8) 0.0092(7) 0.0142(8) -0.0002(6) 0.0062(6) 0.0022(6) C10 0.0181(8) 0.0084(7) 0.0138(8) 0.0001(6) 0.0059(6) 0.0006(6) C11 0.0173(8) 0.0083(7) 0.0120(7) 0.0023(5) 0.0036(6) 0.0008(6) C12 0.0139(8) 0.0094(7) 0.0126(7) 0.0032(6) 0.0033(6) 0.0026(6) C13 0.0141(8) 0.0112(7) 0.0114(7) 0.0028(6) 0.0007(6) 0.0025(6) C14 0.0134(8) 0.0144(7) 0.0095(7) 0.0025(6) 0.0000(6) 0.0032(6) C15 0.0106(7) 0.0145(7) 0.0123(7) 0.0013(6) -0.0021(6) 0.0020(6) C16 0.0102(7) 0.0147(7) 0.0108(7) -0.0001(6) -0.0024(6) -0.0024(6) C17 0.0075(7) 0.0145(7) 0.0140(7) -0.0005(6) 0.0000(6) -0.0009(6) C18 0.0071(7) 0.0127(7) 0.0149(8) -0.0023(6) 0.0003(6) -0.0032(6) C19 0.0083(7) 0.0106(7) 0.0151(8) 0.0003(6) 0.0038(6) -0.0018(6) C20 0.0096(7) 0.0097(7) 0.0154(8) 0.0006(6) 0.0055(6) -0.0007(6) C21 0.0130(8) 0.0101(7) 0.0129(7) 0.0016(6) 0.0061(6) -0.0001(6) C22 0.0143(8) 0.0103(7) 0.0113(7) 0.0001(6) 0.0073(6) -0.0013(6) C23 0.0188(8) 0.0106(7) 0.0070(7) -0.0001(5) 0.0029(6) -0.0004(6) C24 0.0211(9) 0.0103(7) 0.0074(7) -0.0011(5) 0.0030(6) -0.0014(6) C25 0.0216(9) 0.0092(7) 0.0126(7) -0.0020(6) 0.0057(7) -0.0020(7) C26 0.0189(8) 0.0100(7) 0.0127(7) -0.0038(6) 0.0028(6) -0.0048(6) C27 0.0180(8) 0.0084(7) 0.0131(8) -0.0022(6) 0.0039(6) -0.0017(6) C28 0.0168(8) 0.0084(7) 0.0132(7) 0.0005(6) 0.0042(6) -0.0046(6) C29 0.0159(8) 0.0088(7) 0.0116(7) 0.0023(5) 0.0035(6) -0.0017(6) C30 0.0144(8) 0.0093(7) 0.0127(7) 0.0017(5) 0.0048(6) -0.0020(6) C31 0.0145(8) 0.0101(7) 0.0106(7) 0.0027(5) 0.0047(6) 0.0018(6) C32 0.0144(8) 0.0110(7) 0.0121(7) 0.0006(6) 0.0044(6) -0.0006(6) C33 0.0143(8) 0.0141(7) 0.0075(7) 0.0013(6) 0.0009(6) 0.0008(6) C34 0.0140(8) 0.0137(7) 0.0089(7) -0.0006(6) 0.0002(6) -0.0012(6) C35 0.0122(8) 0.0129(7) 0.0101(7) -0.0014(6) -0.0013(6) -0.0024(6) C36 0.0129(8) 0.0103(7) 0.0106(7) -0.0028(5) 0.0001(6) -0.0021(6) C37 0.0106(7) 0.0098(7) 0.0132(7) -0.0027(6) 0.0015(6) -0.0026(6) C38 0.0113(7) 0.0077(6) 0.0127(7) 0.0000(5) 0.0028(6) -0.0022(6) C39 0.0103(7) 0.0086(6) 0.0133(7) 0.0006(5) 0.0027(6) -0.0015(6) C40 0.0133(8) 0.0075(6) 0.0115(7) 0.0007(5) 0.0028(6) 0.0003(6) C41 0.0145(8) 0.0083(6) 0.0103(7) 0.0008(5) 0.0029(6) -0.0020(6) C42 0.0180(8) 0.0103(7) 0.0082(7) 0.0002(5) 0.0012(6) -0.0020(6) C43 0.0159(8) 0.0119(7) 0.0088(7) 0.0017(6) -0.0019(6) -0.0011(6) C44 0.0155(8) 0.0146(7) 0.0089(7) 0.0002(6) -0.0029(6) -0.0026(6) C45 0.0175(8) 0.0126(7) 0.0087(7) -0.0011(6) -0.0023(6) -0.0039(6) C46 0.0188(9) 0.0117(7) 0.0118(7) -0.0022(6) -0.0007(6) -0.0058(7) C47 0.0134(8) 0.0131(7) 0.0137(8) -0.0014(6) -0.0015(6) -0.0065(6) C48 0.0145(8) 0.0113(7) 0.0151(8) -0.0018(6) 0.0021(6) -0.0065(6) C49 0.0106(7) 0.0135(7) 0.0155(8) -0.0004(6) 0.0024(6) -0.0041(6) C50 0.0103(7) 0.0130(7) 0.0154(8) 0.0014(6) 0.0047(6) -0.0023(6) C51 0.0103(7) 0.0126(7) 0.0135(7) 0.0007(6) 0.0054(6) -0.0016(6) C52 0.0125(7) 0.0111(7) 0.0121(7) -0.0008(6) 0.0059(6) -0.0007(6) C53 0.0126(8) 0.0127(7) 0.0115(7) -0.0021(6) 0.0053(6) 0.0003(6) C54 0.0135(8) 0.0109(7) 0.0107(7) -0.0023(6) 0.0032(6) -0.0012(6) C55 0.0147(8) 0.0092(7) 0.0132(7) -0.0039(6) 0.0033(6) -0.0022(6) C56 0.0124(8) 0.0076(6) 0.0151(8) -0.0013(6) 0.0043(6) 0.0005(6) C57 0.0114(7) 0.0063(6) 0.0148(7) -0.0013(5) 0.0034(6) 0.0008(6) C58 0.0096(7) 0.0075(6) 0.0142(7) 0.0020(5) 0.0013(6) 0.0009(6) C59 0.0132(8) 0.0076(6) 0.0118(7) 0.0027(5) 0.0000(6) 0.0004(6) C60 0.0124(7) 0.0111(7) 0.0122(7) 0.0021(6) -0.0023(6) -0.0005(6) C61 0.0086(7) 0.0146(7) 0.0146(8) 0.0021(6) -0.0029(6) 0.0005(6) C62 0.0095(7) 0.0150(8) 0.0129(8) 0.0004(6) -0.0038(6) -0.0017(6) C63 0.0096(7) 0.0147(8) 0.0153(8) -0.0002(6) -0.0024(6) -0.0039(6) C64 0.0080(7) 0.0150(8) 0.0176(8) 0.0004(6) 0.0011(6) -0.0011(6) C65 0.0072(7) 0.0145(7) 0.0165(8) 0.0009(6) 0.0011(6) 0.0002(6) C66 0.0094(7) 0.0118(7) 0.0162(8) 0.0001(6) 0.0050(6) 0.0005(6) C67 0.0112(7) 0.0113(7) 0.0149(8) -0.0021(6) 0.0048(6) 0.0002(6) C68 0.0099(7) 0.0089(7) 0.0170(8) -0.0017(6) 0.0049(6) 0.0011(6) C69 0.0095(7) 0.0113(7) 0.0155(8) 0.0011(6) 0.0027(6) 0.0024(6) C70 0.0081(7) 0.0125(7) 0.0165(8) 0.0000(6) -0.0021(6) 0.0007(6) C71 0.0356(11) 0.0107(7) 0.0149(8) -0.0020(6) 0.0099(8) -0.0034(8) C72 0.0278(10) 0.0089(7) 0.0202(9) 0.0008(6) 0.0100(8) 0.0012(7) C73 0.0189(9) 0.0151(8) 0.0208(9) 0.0025(7) 0.0073(7) 0.0067(7) C74 0.0112(8) 0.0215(9) 0.0192(9) 0.0004(7) 0.0025(6) 0.0026(7) C75 0.0140(8) 0.0157(8) 0.0205(9) 0.0004(7) 0.0058(7) -0.0032(7) C76 0.0188(9) 0.0132(7) 0.0144(8) 0.0012(6) 0.0067(7) -0.0015(7) C77 0.0156(8) 0.0145(8) 0.0171(8) 0.0041(6) -0.0010(7) 0.0023(7) C78 0.0153(9) 0.0128(8) 0.0260(10) 0.0037(7) 0.0040(7) 0.0055(7) C79 0.0135(8) 0.0190(9) 0.0252(10) -0.0005(7) 0.0092(7) 0.0007(7) C80 0.0168(9) 0.0204(9) 0.0213(9) -0.0019(7) 0.0043(7) -0.0078(7) C81 0.0232(9) 0.0132(8) 0.0137(8) 0.0010(6) 0.0081(7) 0.0009(7) C82 0.0214(9) 0.0112(7) 0.0134(8) -0.0017(6) 0.0060(7) -0.0011(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 1.332(2) . ? F71B C71 1.333(3) . ? F71C C71 1.324(3) . ? F72A C72 1.330(3) . ? F72B C72 1.340(2) . ? F72C C72 1.321(2) . ? F73A C73 1.322(3) . ? F73B C73 1.326(2) . ? F73C C73 1.330(2) . ? F74A C74 1.330(2) . ? F74B C74 1.328(2) . ? F74C C74 1.341(2) . ? F75A C75 1.328(2) . ? F75B C75 1.329(2) . ? F75C C75 1.326(2) . ? F76A C76 1.353(7) . ? F76B C76 1.350(7) . ? F76C C76 1.337(8) . ? F76D C76 1.303(18) . ? F76E C76 1.24(2) . ? F76F C76 1.268(18) . ? F77A F77F 0.803(18) . ? F77A C77 1.357(3) . ? F77B F77D 0.900(17) . ? F77B C77 1.311(3) . ? F77B F77F 1.467(18) . ? F77C F77E 0.544(12) . ? F77C C77 1.302(4) . ? F77C F77D 1.714(10) . ? F77D C77 1.447(10) . ? F77E C77 1.354(14) . ? F77F C77 1.219(8) . ? F78A F78E 0.55(2) . ? F78A C78 1.345(4) . ? F78B F78F 0.833(18) . ? F78B C78 1.298(3) . ? F78B F78D 1.429(14) . ? F78C F78D 0.953(18) . ? F78C C78 1.360(3) . ? F78C F78E 1.70(2) . ? F78D C78 1.263(9) . ? F78E C78 1.231(15) . ? F78F C78 1.455(10) . ? F79A C79 1.332(2) . ? F79B C79 1.332(2) . ? F79C C79 1.323(2) . ? F80A C80 1.323(2) . ? F80B C80 1.340(2) . ? F80C C80 1.327(2) . ? F81A C81 1.332(2) . ? F81B C81 1.329(2) . ? F81C C81 1.337(2) . ? F82A C82 1.327(2) . ? F82B C82 1.340(2) . ? F82C C82 1.338(2) . ? C1 C2 1.517(3) . ? C1 C9 1.542(3) . ? C1 C73 1.544(3) . ? C1 C6 1.545(2) . ? C2 C3 1.377(3) . ? C2 C12 1.456(3) . ? C3 C15 1.434(3) . ? C3 C4 1.556(3) . ? C4 C5 1.525(3) . ? C4 C17 1.528(3) . ? C4 C74 1.564(3) . ? C5 C6 1.389(3) . ? C5 C20 1.435(2) . ? C6 C7 1.395(3) . ? C7 C22 1.382(2) . ? C7 C8 1.470(3) . ? C8 C9 1.343(3) . ? C8 C25 1.511(3) . ? C9 C10 1.513(3) . ? C10 C11 1.532(2) . ? C10 C27 1.533(3) . ? C10 C72 1.543(2) . ? C11 C29 1.397(3) . ? C11 C12 1.408(3) . ? C12 C13 1.418(2) . ? C13 C31 1.413(3) . ? C13 C14 1.432(3) . ? C14 C15 1.383(3) . ? C14 C33 1.437(3) . ? C15 C16 1.431(3) . ? C16 C35 1.394(3) . ? C16 C17 1.432(3) . ? C17 C18 1.361(3) . ? C18 C37 1.431(3) . ? C18 C19 1.525(2) . ? C19 C20 1.526(2) . ? C19 C75 1.539(3) . ? C19 C39 1.550(2) . ? C20 C21 1.391(3) . ? C21 C22 1.408(2) . ? C21 C41 1.555(2) . ? C22 C23 1.460(3) . ? C23 C24 1.380(2) . ? C23 C42 1.426(2) . ? C24 C45 1.415(3) . ? C24 C25 1.543(3) . ? C25 C26 1.529(3) . ? C25 C71 1.540(3) . ? C26 C27 1.368(3) . ? C26 C46 1.425(3) . ? C27 C28 1.425(3) . ? C28 C48 1.368(3) . ? C28 C29 1.459(3) . ? C29 C30 1.420(2) . ? C30 C31 1.386(3) . ? C30 C50 1.482(3) . ? C31 C32 1.528(2) . ? C32 C52 1.504(3) . ? C32 C81 1.532(3) . ? C32 C33 1.533(3) . ? C33 C34 1.370(2) . ? C34 C35 1.445(3) . ? C34 C54 1.540(3) . ? C35 C36 1.430(2) . ? C36 C37 1.394(2) . ? C36 C55 1.439(3) . ? C37 C38 1.429(2) . ? C38 C57 1.394(2) . ? C38 C39 1.413(2) . ? C39 C40 1.387(2) . ? C40 C59 1.439(3) . ? C40 C41 1.529(2) . ? C41 C42 1.533(2) . ? C41 C76 1.560(2) . ? C42 C43 1.367(3) . ? C43 C44 1.424(3) . ? C43 C60 1.526(3) . ? C44 C45 1.397(3) . ? C44 C62 1.446(3) . ? C45 C46 1.454(3) . ? C46 C47 1.393(3) . ? C47 C48 1.414(3) . ? C47 C63 1.453(3) . ? C48 C49 1.532(3) . ? C49 C50 1.525(3) . ? C49 C80 1.545(3) . ? C49 C64 1.561(3) . ? C50 C51 1.355(2) . ? C51 C52 1.459(3) . ? C51 C66 1.542(2) . ? C52 C53 1.358(2) . ? C53 C67 1.454(3) . ? C53 C54 1.520(2) . ? C54 C82 1.531(2) . ? C54 C55 1.539(2) . ? C55 C56 1.366(3) . ? C56 C57 1.430(3) . ? C56 C68 1.466(3) . ? C57 C58 1.409(2) . ? C58 C59 1.386(2) . ? C58 C69 1.555(3) . ? C59 C60 1.523(2) . ? C60 C77 1.546(2) . ? C60 C61 1.554(3) . ? C61 C70 1.385(3) . ? C61 C62 1.416(3) . ? C62 C63 1.388(3) . ? C63 C64 1.410(3) . ? C64 C65 1.391(3) . ? C65 C70 1.440(3) . ? C65 C66 1.520(3) . ? C66 C67 1.525(2) . ? C66 C79 1.542(3) . ? C67 C68 1.340(2) . ? C68 C69 1.525(3) . ? C69 C70 1.533(3) . ? C69 C78 1.556(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 F77F F77A C77 62.7(6) . . ? F77D F77B C77 79.4(5) . . ? F77D F77B F77F 124.5(7) . . ? C77 F77B F77F 51.7(4) . . ? F77E F77C C77 83.6(18) . . ? F77E F77C F77D 136(2) . . ? C77 F77C F77D 55.3(5) . . ? F77B F77D C77 62.9(7) . . ? F77B F77D F77C 105.7(8) . . ? C77 F77D F77C 47.8(3) . . ? F77C F77E C77 72.9(17) . . ? F77A F77F C77 81.5(9) . . ? F77A F77F F77B 137.5(9) . . ? C77 F77F F77B 57.5(6) . . ? F78E F78A C78 66.2(17) . . ? F78F F78B C78 83.0(7) . . ? F78F F78B F78D 137.1(8) . . ? C78 F78B F78D 55.0(5) . . ? F78D F78C C78 63.4(5) . . ? F78D F78C F78E 103.7(8) . . ? C78 F78C F78E 45.8(5) . . ? F78C F78D C78 74.2(9) . . ? F78C F78D F78B 125.7(9) . . ? C78 F78D F78B 57.2(5) . . ? F78A F78E C78 89.5(19) . . ? F78A F78E F78C 136(2) . . ? C78 F78E F78C 52.4(7) . . ? F78B F78F C78 62.3(7) . . ? C2 C1 C9 112.88(15) . . ? C2 C1 C73 111.85(15) . . ? C9 C1 C73 110.05(15) . . ? C2 C1 C6 108.75(14) . . ? C9 C1 C6 101.31(14) . . ? C73 C1 C6 111.55(15) . . ? C3 C2 C12 119.55(16) . . ? C3 C2 C1 117.82(16) . . ? C12 C2 C1 119.69(16) . . ? C2 C3 C15 120.47(17) . . ? C2 C3 C4 125.70(16) . . ? C15 C3 C4 108.46(15) . . ? C5 C4 C17 110.84(14) . . ? C5 C4 C3 108.57(14) . . ? C17 C4 C3 100.22(14) . . ? C5 C4 C74 112.36(15) . . ? C17 C4 C74 110.20(15) . . ? C3 C4 C74 114.01(14) . . ? C6 C5 C20 118.99(16) . . ? C6 C5 C4 116.90(15) . . ? C20 C5 C4 122.20(16) . . ? C5 C6 C7 121.01(16) . . ? C5 C6 C1 126.13(16) . . ? C7 C6 C1 107.61(15) . . ? C22 C7 C6 120.10(16) . . ? C22 C7 C8 121.63(17) . . ? C6 C7 C8 109.47(15) . . ? C9 C8 C7 109.65(16) . . ? C9 C8 C25 125.59(17) . . ? C7 C8 C25 121.33(15) . . ? C8 C9 C10 122.97(17) . . ? C8 C9 C1 109.89(16) . . ? C10 C9 C1 123.98(15) . . ? C9 C10 C11 108.16(14) . . ? C9 C10 C27 109.20(14) . . ? C11 C10 C27 100.52(14) . . ? C9 C10 C72 116.24(16) . . ? C11 C10 C72 110.43(14) . . ? C27 C10 C72 111.11(15) . . ? C29 C11 C12 120.87(16) . . ? C29 C11 C10 110.31(15) . . ? C12 C11 C10 124.18(16) . . ? C11 C12 C13 114.50(16) . . ? C11 C12 C2 122.17(16) . . ? C13 C12 C2 118.66(16) . . ? C31 C13 C12 122.62(16) . . ? C31 C13 C14 108.72(15) . . ? C12 C13 C14 121.15(17) . . ? C15 C14 C13 118.34(16) . . ? C15 C14 C33 121.65(16) . . ? C13 C14 C33 109.62(16) . . ? C14 C15 C16 119.00(17) . . ? C14 C15 C3 121.57(16) . . ? C16 C15 C3 110.15(16) . . ? C35 C16 C15 119.39(16) . . ? C35 C16 C17 122.24(16) . . ? C15 C16 C17 107.94(16) . . ? C18 C17 C16 119.16(16) . . ? C18 C17 C4 123.70(16) . . ? C16 C17 C4 110.60(15) . . ? C17 C18 C37 119.47(16) . . ? C17 C18 C19 123.56(16) . . ? C37 C18 C19 110.06(15) . . ? C18 C19 C20 111.26(14) . . ? C18 C19 C75 109.83(14) . . ? C20 C19 C75 111.52(14) . . ? C18 C19 C39 100.41(13) . . ? C20 C19 C39 108.98(14) . . ? C75 C19 C39 114.35(14) . . ? C21 C20 C5 119.46(16) . . ? C21 C20 C19 116.94(15) . . ? C5 C20 C19 121.84(16) . . ? C20 C21 C22 120.12(16) . . ? C20 C21 C41 125.41(15) . . ? C22 C21 C41 109.24(15) . . ? C7 C22 C21 120.26(16) . . ? C7 C22 C23 118.97(16) . . ? C21 C22 C23 110.23(15) . . ? C24 C23 C42 121.77(17) . . ? C24 C23 C22 121.21(16) . . ? C42 C23 C22 106.94(15) . . ? C23 C24 C45 118.02(16) . . ? C23 C24 C25 123.55(17) . . ? C45 C24 C25 109.55(15) . . ? C8 C25 C26 108.26(15) . . ? C8 C25 C71 111.99(16) . . ? C26 C25 C71 112.04(15) . . ? C8 C25 C24 109.60(14) . . ? C26 C25 C24 101.20(15) . . ? C71 C25 C24 113.15(15) . . ? C27 C26 C46 119.32(17) . . ? C27 C26 C25 122.51(17) . . ? C46 C26 C25 109.73(16) . . ? C26 C27 C28 119.68(17) . . ? C26 C27 C10 124.14(17) . . ? C28 C27 C10 109.12(15) . . ? C48 C28 C27 121.47(17) . . ? C48 C28 C29 120.18(16) . . ? C27 C28 C29 108.50(16) . . ? C11 C29 C30 122.72(16) . . ? C11 C29 C28 108.62(15) . . ? C30 C29 C28 121.35(16) . . ? C31 C30 C29 115.22(16) . . ? C31 C30 C50 119.62(16) . . ? C29 C30 C50 119.72(16) . . ? C30 C31 C13 120.82(16) . . ? C30 C31 C32 123.72(16) . . ? C13 C31 C32 110.13(15) . . ? C52 C32 C31 108.08(14) . . ? C52 C32 C81 113.52(15) . . ? C31 C32 C81 110.31(14) . . ? C52 C32 C33 108.76(14) . . ? C31 C32 C33 101.33(14) . . ? C81 C32 C33 114.01(15) . . ? C34 C33 C14 119.69(17) . . ? C34 C33 C32 123.84(16) . . ? C14 C33 C32 108.41(15) . . ? C33 C34 C35 119.14(17) . . ? C33 C34 C54 122.70(16) . . ? C35 C34 C54 109.36(15) . . ? C16 C35 C36 118.31(16) . . ? C16 C35 C34 121.05(16) . . ? C36 C35 C34 109.06(16) . . ? C37 C36 C35 118.82(16) . . ? C37 C36 C55 120.80(16) . . ? C35 C36 C55 109.22(16) . . ? C36 C37 C38 119.04(16) . . ? C36 C37 C18 121.84(16) . . ? C38 C37 C18 107.76(15) . . ? C57 C38 C39 120.81(16) . . ? C57 C38 C37 119.65(16) . . ? C39 C38 C37 110.53(15) . . ? C40 C39 C38 119.62(16) . . ? C40 C39 C19 126.00(15) . . ? C38 C39 C19 108.75(15) . . ? C39 C40 C59 119.67(16) . . ? C39 C40 C41 116.51(15) . . ? C59 C40 C41 122.11(15) . . ? C40 C41 C42 110.70(15) . . ? C40 C41 C21 109.00(14) . . ? C42 C41 C21 99.85(13) . . ? C40 C41 C76 112.49(14) . . ? C42 C41 C76 109.71(14) . . ? C21 C41 C76 114.40(15) . . ? C43 C42 C23 120.10(16) . . ? C43 C42 C41 123.13(16) . . ? C23 C42 C41 110.95(15) . . ? C42 C43 C44 118.78(16) . . ? C42 C43 C60 124.15(16) . . ? C44 C43 C60 110.11(16) . . ? C45 C44 C43 120.84(17) . . ? C45 C44 C62 120.28(16) . . ? C43 C44 C62 108.33(16) . . ? C44 C45 C24 120.22(16) . . ? C44 C45 C46 119.93(17) . . ? C24 C45 C46 109.14(16) . . ? C47 C46 C26 120.37(17) . . ? C47 C46 C45 119.34(17) . . ? C26 C46 C45 108.68(17) . . ? C46 C47 C48 119.90(17) . . ? C46 C47 C63 120.68(16) . . ? C48 C47 C63 107.80(16) . . ? C28 C48 C47 118.97(17) . . ? C28 C48 C49 123.40(16) . . ? C47 C48 C49 110.56(16) . . ? C50 C49 C48 112.79(15) . . ? C50 C49 C80 110.73(15) . . ? C48 C49 C80 106.84(15) . . ? C50 C49 C64 109.45(14) . . ? C48 C49 C64 100.29(14) . . ? C80 C49 C64 116.39(16) . . ? C51 C50 C30 118.78(16) . . ? C51 C50 C49 118.16(16) . . ? C30 C50 C49 119.89(15) . . ? C50 C51 C52 121.91(16) . . ? C50 C51 C66 125.73(16) . . ? C52 C51 C66 107.60(15) . . ? C53 C52 C51 110.88(16) . . ? C53 C52 C32 124.02(16) . . ? C51 C52 C32 121.76(15) . . ? C52 C53 C67 109.27(16) . . ? C52 C53 C54 124.32(16) . . ? C67 C53 C54 122.35(15) . . ? C53 C54 C82 112.62(15) . . ? C53 C54 C55 108.49(14) . . ? C82 C54 C55 111.64(14) . . ? C53 C54 C34 108.68(14) . . ? C82 C54 C34 113.71(14) . . ? C55 C54 C34 100.99(14) . . ? C56 C55 C36 119.62(16) . . ? C56 C55 C54 121.81(16) . . ? C36 C55 C54 109.56(15) . . ? C55 C56 C57 120.12(16) . . ? C55 C56 C68 123.10(16) . . ? C57 C56 C68 106.84(15) . . ? C38 C57 C58 119.82(16) . . ? C38 C57 C56 120.64(16) . . ? C58 C57 C56 111.10(15) . . ? C59 C58 C57 120.14(16) . . ? C59 C58 C69 126.21(15) . . ? C57 C58 C69 109.14(15) . . ? C58 C59 C40 119.94(16) . . ? C58 C59 C60 116.44(16) . . ? C40 C59 C60 122.09(15) . . ? C59 C60 C43 110.73(15) . . ? C59 C60 C77 110.89(14) . . ? C43 C60 C77 110.96(14) . . ? C59 C60 C61 109.39(14) . . ? C43 C60 C61 100.68(14) . . ? C77 C60 C61 113.79(15) . . ? C70 C61 C62 119.83(17) . . ? C70 C61 C60 125.72(16) . . ? C62 C61 C60 108.91(16) . . ? C63 C62 C61 120.95(17) . . ? C63 C62 C44 120.06(17) . . ? C61 C62 C44 109.70(16) . . ? C62 C63 C64 119.87(17) . . ? C62 C63 C47 119.72(17) . . ? C64 C63 C47 110.28(16) . . ? C65 C64 C63 119.81(17) . . ? C65 C64 C49 125.21(16) . . ? C63 C64 C49 108.60(15) . . ? C64 C65 C70 120.31(17) . . ? C64 C65 C66 116.41(16) . . ? C70 C65 C66 121.36(16) . . ? C65 C66 C67 111.69(14) . . ? C65 C66 C79 110.91(15) . . ? C67 C66 C79 109.78(15) . . ? C65 C66 C51 110.13(14) . . ? C67 C66 C51 100.47(14) . . ? C79 C66 C51 113.47(15) . . ? C68 C67 C53 121.10(16) . . ? C68 C67 C66 124.02(16) . . ? C53 C67 C66 109.10(15) . . ? C67 C68 C56 118.46(16) . . ? C67 C68 C69 123.88(16) . . ? C56 C68 C69 109.82(15) . . ? C68 C69 C70 111.26(14) . . ? C68 C69 C58 100.25(14) . . ? C70 C69 C58 108.61(14) . . ? C68 C69 C78 110.37(15) . . ? C70 C69 C78 112.67(15) . . ? C58 C69 C78 113.04(14) . . ? C61 C70 C65 119.22(16) . . ? C61 C70 C69 116.65(16) . . ? C65 C70 C69 122.04(16) . . ? F71C C71 F71A 107.79(16) . . ? F71C C71 F71B 108.63(17) . . ? F71A C71 F71B 107.28(18) . . ? F71C C71 C25 110.84(17) . . ? F71A C71 C25 111.29(15) . . ? F71B C71 C25 110.87(16) . . ? F72C C72 F72A 107.79(17) . . ? F72C C72 F72B 107.97(17) . . ? F72A C72 F72B 106.17(16) . . ? F72C C72 C10 112.24(15) . . ? F72A C72 C10 112.04(16) . . ? F72B C72 C10 110.35(16) . . ? F73A C73 F73B 107.59(17) . . ? F73A C73 F73C 107.48(17) . . ? F73B C73 F73C 107.39(17) . . ? F73A C73 C1 111.78(16) . . ? F73B C73 C1 111.39(16) . . ? F73C C73 C1 111.00(16) . . ? F74B C74 F74A 108.03(16) . . ? F74B C74 F74C 106.69(16) . . ? F74A C74 F74C 106.80(16) . . ? F74B C74 C4 111.89(16) . . ? F74A C74 C4 112.42(15) . . ? F74C C74 C4 110.70(15) . . ? F75C C75 F75A 107.19(17) . . ? F75C C75 F75B 107.58(16) . . ? F75A C75 F75B 108.34(16) . . ? F75C C75 C19 112.13(16) . . ? F75A C75 C19 110.17(15) . . ? F75B C75 C19 111.25(15) . . ? F76E C76 F76F 107.9(11) . . ? F76E C76 F76D 108.2(11) . . ? F76F C76 F76D 105.5(12) . . ? F76E C76 F76C 94.2(19) . . ? F76F C76 F76C 118.6(16) . . ? F76D C76 F76C 16(2) . . ? F76E C76 F76B 116.6(17) . . ? F76F C76 F76B 11.4(18) . . ? F76D C76 F76B 95(2) . . ? F76C C76 F76B 109.2(5) . . ? F76E C76 F76A 13(2) . . ? F76F C76 F76A 96.7(16) . . ? F76D C76 F76A 118.7(19) . . ? F76C C76 F76A 105.8(5) . . ? F76B C76 F76A 106.3(4) . . ? F76E C76 C41 111.8(9) . . ? F76F C76 C41 110.5(9) . . ? F76D C76 C41 112.7(8) . . ? F76C C76 C41 112.6(4) . . ? F76B C76 C41 111.3(4) . . ? F76A C76 C41 111.2(4) . . ? F77F C77 F77C 125.6(5) . . ? F77F C77 F77B 70.8(9) . . ? F77C C77 F77B 110.0(2) . . ? F77F C77 F77E 113.6(8) . . ? F77C C77 F77E 23.5(5) . . ? F77B C77 F77E 128.6(6) . . ? F77F C77 F77A 35.8(9) . . ? F77C C77 F77A 106.6(2) . . ? F77B C77 F77A 105.9(2) . . ? F77E C77 F77A 86.3(6) . . ? F77F C77 F77D 104.4(7) . . ? F77C C77 F77D 76.9(6) . . ? F77B C77 F77D 37.7(6) . . ? F77E C77 F77D 99.6(6) . . ? F77A C77 F77D 134.3(5) . . ? F77F C77 C60 118.3(4) . . ? F77C C77 C60 111.9(2) . . ? F77B C77 C60 110.65(17) . . ? F77E C77 C60 110.3(6) . . ? F77A C77 C60 111.49(17) . . ? F77D C77 C60 108.7(3) . . ? F78E C78 F78D 117.8(9) . . ? F78E C78 F78B 125.3(8) . . ? F78D C78 F78B 67.8(8) . . ? F78E C78 F78A 24.3(9) . . ? F78D C78 F78A 132.6(6) . . ? F78B C78 F78A 108.7(2) . . ? F78E C78 F78C 81.8(9) . . ? F78D C78 F78C 42.4(8) . . ? F78B C78 F78C 106.5(2) . . ? F78A C78 F78C 104.1(2) . . ? F78E C78 F78F 104.7(8) . . ? F78D C78 F78F 102.0(7) . . ? F78B C78 F78F 34.7(7) . . ? F78A C78 F78F 82.0(7) . . ? F78C C78 F78F 136.1(6) . . ? F78E C78 C69 112.2(7) . . ? F78D C78 C69 112.1(4) . . ? F78B C78 C69 114.20(18) . . ? F78A C78 C69 111.7(2) . . ? F78C C78 C69 110.92(16) . . ? F78F C78 C69 106.5(4) . . ? F79C C79 F79A 107.08(17) . . ? F79C C79 F79B 107.90(17) . . ? F79A C79 F79B 108.15(16) . . ? F79C C79 C66 112.37(16) . . ? F79A C79 C66 110.62(16) . . ? F79B C79 C66 110.54(16) . . ? F80A C80 F80C 107.80(18) . . ? F80A C80 F80B 106.79(17) . . ? F80C C80 F80B 107.91(17) . . ? F80A C80 C49 113.93(16) . . ? F80C C80 C49 110.91(16) . . ? F80B C80 C49 109.27(17) . . ? F81B C81 F81A 107.73(16) . . ? F81B C81 F81C 107.88(16) . . ? F81A C81 F81C 107.79(15) . . ? F81B C81 C32 112.13(15) . . ? F81A C81 C32 110.59(15) . . ? F81C C81 C32 110.56(16) . . ? F82A C82 F82C 107.72(16) . . ? F82A C82 F82B 107.86(15) . . ? F82C C82 F82B 107.71(15) . . ? F82A C82 C54 112.10(14) . . ? F82C C82 C54 110.60(15) . . ? F82B C82 C54 110.68(15) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 34.34 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.578 _refine_diff_density_min -0.447 _refine_diff_density_rms 0.089