# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name _publ_author_address B.T.King ; Department of Chemistry University of Nevada, Reno Reno, NV 89503 ; M.M.Olmstead ; Department of Chemistry One Shields Ave. University of California Davis, CA 95616 ; K.K.Baldridge ; Organic Chemistry Institute University Zurich CH-8057 Zurich, Switzerland ; B.Kumar ; Department of Chemistry University of Nevada, Reno Reno, NV 89503 ; A.L.Balch ; Department of Chemistry One Shields Ave. University of California Davis, CA 95616 ; ; J.A.Gharamaleki ; ; Faculty of Chemistry Tarbiat Moallem University Tehran, Iran ; #TrackingRef '- mn2076deposit.cif' _publ_section_title ; Co-crystals of tetrabenzoquadrannulene and C~60~ ; _publ_contact_author_name 'Bharat Kumar' _publ_contact_author_email king@chem.unr.edu data_mn2076 _database_code_depnum_ccdc_archive 'CCDC 888325' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common 2TMS4-TBQ.2C60.1.25toluene.0.75benzene _chemical_melting_point ? _chemical_formula_moiety ;2(C60), 2(C44 H48 Si4), 1.25(C7 H8), 0.75(C6 H6) ; _chemical_formula_sum 'C221.25 H110.50 Si8' _chemical_formula_weight 2993.32 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0040 0.0020 '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' Si Si 0.0960 0.0850 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 21' _symmetry_space_group_name_Hall 'P 2c -2ac' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' _cell_length_a 40.4567(12) _cell_length_b 13.2186(4) _cell_length_c 26.4512(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 14145.6(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9938 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 28.2 _exptl_crystal_description 'plate-like needle' _exptl_crystal_colour red _exptl_crystal_size_max 0.031 _exptl_crystal_size_mid 0.005 _exptl_crystal_size_min 0.001 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.406 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6200 _exptl_absorpt_coefficient_mu 0.144 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.998 _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2004)' _exptl_special_details ; Data was collected at the Advanced Light Source, Lawrence Berkeley Lab, beamline 11.3.1 ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.77490 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'beamline 11.3.1 ALS' _diffrn_radiation_monochromator silicon(111) _diffrn_measurement_device_type 'Bruker D8 ApexII' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 8.3 _diffrn_reflns_number 118042 _diffrn_reflns_av_R_equivalents 0.0874 _diffrn_reflns_av_sigmaI/netI 0.0711 _diffrn_reflns_limit_h_min -48 _diffrn_reflns_limit_h_max 46 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_theta_max 27.93 _reflns_number_total 26045 _reflns_number_gt 21177 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Apex2 (Bruker, 2011)' _computing_cell_refinement 'SAINT (Bruker, 2011)' _computing_data_reduction 'SAINT (Bruker, 2011)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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. In the selected space group, Pca2~1~, although Z'is close to 2, the amount of structural disorder is less than in the other space groups that could be chosen, i.e., Pbcn, Pbca, and P2~1~/n. Furthermore, the R1 values in the alternative space groups were not below 19%. However, as is common in fullerene structures, there is still disorder. One of the two molecules of C60 is ordered while the other suffers from statistical orientational disorder. In the refinement of the structure, the disordered C60 is comprised of two rigid groups (Residues 2 and 3) that were taken from the non-disordered C60 coordinates, and refined with isotropic displacement parameters. The refined occupancies were 0.478(7):0.522(7) for the two groups; in the final cycles of refinement these were fixed at 0.50. Similarly, the disordered toluene and benzene sites were initially refined with variable occupancies that were ultimately fixed (see the attached shelx file). The ordered C60 (Residue 1) was refined with anisotropic displacement parameters. The two molecules of TMS4-TBQ are ordered in this space group, whereas all the trimethylsilyl groups are disordered in the alternative space groups. Two different solvate sites occur, one of which is approximately a 50:50 mixture of toluene and benzene while the other is a 75:25 mixture of toluene and benzene. Displacement parameters were isotropic for the solvate molecules. Due to the degree of disorder, the absolute structure is indeterminate. ; _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^)+(0.1432P)^2^+25.3834P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.33(11) _refine_ls_number_reflns 26045 _refine_ls_number_parameters 1603 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1105 _refine_ls_R_factor_gt 0.0919 _refine_ls_wR_factor_ref 0.2522 _refine_ls_wR_factor_gt 0.2336 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _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 Si1 Si 0.25522(5) -0.09995(13) 0.84861(6) 0.0440(4) Uani 1 1 d . . . Si2 Si 0.36908(5) -0.26809(13) 1.26730(6) 0.0401(4) Uani 1 1 d . . . Si3 Si 0.44749(4) -0.13941(16) 1.22455(7) 0.0461(4) Uani 1 1 d . . . Si4 Si 0.33001(6) 0.05757(13) 0.81154(7) 0.0530(5) Uani 1 1 d . . . C121 C 0.34000(13) 0.1165(4) 1.0992(2) 0.0283(11) Uani 1 1 d . . . C122 C 0.32763(13) 0.1343(3) 1.0492(2) 0.0272(11) Uani 1 1 d . . . C123 C 0.29718(12) 0.0806(4) 1.0631(2) 0.0262(10) Uani 1 1 d . . . C124 C 0.31008(13) 0.0635(4) 1.1134(2) 0.0279(11) Uani 1 1 d . . . C125 C 0.31023(13) -0.0279(4) 1.1355(2) 0.0286(11) Uani 1 1 d . . . C126 C 0.34167(13) -0.0539(4) 1.1608(2) 0.0296(11) Uani 1 1 d . . . C127 C 0.34453(15) -0.1307(4) 1.1970(2) 0.0355(13) Uani 1 1 d . . . H127 H 0.3248 -0.1638 1.2074 0.043 Uiso 1 1 calc R . . C128 C 0.37405(14) -0.1619(4) 1.2187(2) 0.0362(13) Uani 1 1 d . . . C129 C 0.40402(15) -0.1166(4) 1.2017(2) 0.0381(13) Uani 1 1 d . . . C130 C 0.40120(14) -0.0397(4) 1.1663(2) 0.0354(12) Uani 1 1 d . . . H130 H 0.4211 -0.0090 1.1549 0.043 Uiso 1 1 calc R . . C131 C 0.37155(14) -0.0039(4) 1.14621(19) 0.0291(11) Uani 1 1 d . . . C132 C 0.37019(14) 0.0763(4) 1.1062(2) 0.0308(12) Uani 1 1 d . . . C133 C 0.39404(14) 0.0946(4) 1.0654(2) 0.0342(12) Uani 1 1 d . . . C134 C 0.42823(14) 0.0955(4) 1.0720(3) 0.0395(13) Uani 1 1 d . . . H134 H 0.4370 0.0900 1.1052 0.047 Uiso 1 1 calc R . . C135 C 0.44972(15) 0.1040(5) 1.0318(3) 0.0451(15) Uani 1 1 d . . . H13D H 0.4729 0.1049 1.0373 0.054 Uiso 1 1 calc R . . C136 C 0.43740(16) 0.1112(4) 0.9842(3) 0.0459(16) Uani 1 1 d . . . H136 H 0.4523 0.1164 0.9566 0.055 Uiso 1 1 calc R . . C137 C 0.40393(17) 0.1111(4) 0.9746(3) 0.0430(15) Uani 1 1 d . . . H137 H 0.3963 0.1147 0.9406 0.052 Uiso 1 1 calc R . . C138 C 0.38080(14) 0.1058(4) 1.0144(2) 0.0320(12) Uani 1 1 d . . . C139 C 0.34536(14) 0.1110(3) 1.0073(2) 0.0290(11) Uani 1 1 d . . . C140 C 0.32382(14) 0.0657(4) 0.9671(2) 0.0310(12) Uani 1 1 d . . . C141 C 0.33168(16) 0.0727(4) 0.9160(2) 0.0368(13) Uani 1 1 d . . . H141 H 0.3509 0.1099 0.9071 0.044 Uiso 1 1 calc R . . C142 C 0.31342(18) 0.0292(4) 0.8772(2) 0.0414(14) Uani 1 1 d . . . C143 C 0.28499(17) -0.0257(4) 0.8906(2) 0.0388(14) Uani 1 1 d . . . C144 C 0.27572(14) -0.0304(4) 0.9415(2) 0.0326(12) Uani 1 1 d . . . H144 H 0.2558 -0.0648 0.9498 0.039 Uiso 1 1 calc R . . C145 C 0.29408(13) 0.0126(4) 0.9806(2) 0.0279(11) Uani 1 1 d . . . C146 C 0.28509(12) 0.0051(4) 1.0343(2) 0.0264(11) Uani 1 1 d . . . C147 C 0.27319(12) -0.0839(4) 1.0636(2) 0.0248(10) Uani 1 1 d . . . C148 C 0.25239(13) -0.1567(4) 1.0440(2) 0.0317(12) Uani 1 1 d . . . H148 H 0.2452 -0.1493 1.0100 0.038 Uiso 1 1 calc R . . C149 C 0.24153(13) -0.2397(4) 1.0711(2) 0.0342(12) Uani 1 1 d . . . H149 H 0.2272 -0.2880 1.0561 0.041 Uiso 1 1 calc R . . C150 C 0.25208(15) -0.2511(4) 1.1208(3) 0.0422(15) Uani 1 1 d . . . H150 H 0.2446 -0.3070 1.1402 0.051 Uiso 1 1 calc R . . C151 C 0.27298(14) -0.1832(4) 1.1417(2) 0.0365(13) Uani 1 1 d . . . H15B H 0.2798 -0.1926 1.1757 0.044 Uiso 1 1 calc R . . C152 C 0.28518(12) -0.0980(4) 1.1145(2) 0.0259(10) Uani 1 1 d . . . C153 C 0.2761(2) -0.1725(6) 0.7981(3) 0.060(2) Uani 1 1 d . . . H53A H 0.2603 -0.2190 0.7823 0.090 Uiso 1 1 calc R . . H53B H 0.2944 -0.2113 0.8126 0.090 Uiso 1 1 calc R . . H53C H 0.2847 -0.1258 0.7725 0.090 Uiso 1 1 calc R . . C154 C 0.22266(19) -0.0137(5) 0.8218(3) 0.0542(18) Uani 1 1 d . . . H54A H 0.2102 -0.0497 0.7956 0.081 Uiso 1 1 calc R . . H54B H 0.2332 0.0460 0.8070 0.081 Uiso 1 1 calc R . . H54C H 0.2076 0.0074 0.8488 0.081 Uiso 1 1 calc R . . C155 C 0.2345(2) -0.1955(5) 0.8894(3) 0.0536(18) Uani 1 1 d . . . H55A H 0.2241 -0.2473 0.8681 0.080 Uiso 1 1 calc R . . H55B H 0.2176 -0.1623 0.9100 0.080 Uiso 1 1 calc R . . H55C H 0.2509 -0.2274 0.9115 0.080 Uiso 1 1 calc R . . C156 C 0.37695(19) -0.3945(5) 1.2376(3) 0.0506(16) Uani 1 1 d . . . H56A H 0.3787 -0.4460 1.2641 0.076 Uiso 1 1 calc R . . H56B H 0.3976 -0.3920 1.2184 0.076 Uiso 1 1 calc R . . H56C H 0.3587 -0.4115 1.2149 0.076 Uiso 1 1 calc R . . C157 C 0.3929(2) -0.2461(5) 1.3249(2) 0.064(2) Uani 1 1 d . . . H57G H 0.3883 -0.3002 1.3493 0.096 Uiso 1 1 calc R . . H57H H 0.3866 -0.1808 1.3396 0.096 Uiso 1 1 calc R . . H57I H 0.4165 -0.2455 1.3168 0.096 Uiso 1 1 calc R . . C158 C 0.3250(2) -0.2733(7) 1.2883(4) 0.078(3) Uani 1 1 d . . . H58G H 0.3226 -0.3239 1.3151 0.117 Uiso 1 1 calc R . . H58H H 0.3109 -0.2920 1.2596 0.117 Uiso 1 1 calc R . . H58I H 0.3183 -0.2069 1.3011 0.117 Uiso 1 1 calc R . . C159 C 0.45925(18) -0.2763(6) 1.2292(3) 0.0584(18) Uani 1 1 d . . . H59G H 0.4638 -0.3028 1.1953 0.088 Uiso 1 1 calc R . . H59H H 0.4410 -0.3145 1.2444 0.088 Uiso 1 1 calc R . . H59I H 0.4790 -0.2831 1.2503 0.088 Uiso 1 1 calc R . . C160 C 0.47604(19) -0.0852(8) 1.1776(4) 0.081(3) Uani 1 1 d . . . H60J H 0.4688 -0.1040 1.1436 0.122 Uiso 1 1 calc R . . H60K H 0.4984 -0.1114 1.1836 0.122 Uiso 1 1 calc R . . H60L H 0.4762 -0.0114 1.1808 0.122 Uiso 1 1 calc R . . C161 C 0.4535(2) -0.0737(7) 1.2856(3) 0.065(2) Uani 1 1 d . . . H61J H 0.4517 -0.0004 1.2805 0.097 Uiso 1 1 calc R . . H61K H 0.4755 -0.0899 1.2990 0.097 Uiso 1 1 calc R . . H61L H 0.4366 -0.0959 1.3096 0.097 Uiso 1 1 calc R . . C162 C 0.35761(19) -0.0487(5) 0.7905(3) 0.0505(17) Uani 1 1 d . . . H62D H 0.3644 -0.0373 0.7553 0.076 Uiso 1 1 calc R . . H62E H 0.3456 -0.1129 0.7929 0.076 Uiso 1 1 calc R . . H62F H 0.3772 -0.0512 0.8121 0.076 Uiso 1 1 calc R . . C163 C 0.3547(3) 0.1769(6) 0.8150(3) 0.080(3) Uani 1 1 d . . . H63D H 0.3628 0.1945 0.7812 0.120 Uiso 1 1 calc R . . H63E H 0.3736 0.1670 0.8378 0.120 Uiso 1 1 calc R . . H63F H 0.3408 0.2318 0.8279 0.120 Uiso 1 1 calc R . . C164 C 0.2964(2) 0.0812(7) 0.7652(3) 0.074(3) Uani 1 1 d . . . H64D H 0.3059 0.1032 0.7330 0.111 Uiso 1 1 calc R . . H64E H 0.2816 0.1340 0.7782 0.111 Uiso 1 1 calc R . . H64F H 0.2838 0.0187 0.7600 0.111 Uiso 1 1 calc R . . Si5 Si 0.24333(4) 0.39538(11) 0.67115(6) 0.0322(3) Uani 1 1 d . . . Si6 Si 0.31873(4) 0.54235(12) 0.71421(6) 0.0365(4) Uani 1 1 d . . . Si7 Si 0.37030(4) 0.24976(12) 0.25442(6) 0.0373(4) Uani 1 1 d . . . Si8 Si 0.44725(4) 0.38559(14) 0.29863(7) 0.0425(4) Uani 1 1 d . . . C165 C 0.30682(12) 0.5676(4) 0.41154(19) 0.0241(10) Uani 1 1 d . . . C166 C 0.29270(12) 0.5816(4) 0.46103(19) 0.0249(10) Uani 1 1 d . . . C167 C 0.32272(12) 0.6336(4) 0.4779(2) 0.0257(10) Uani 1 1 d . . . C168 C 0.33689(14) 0.6182(4) 0.4276(2) 0.0289(11) Uani 1 1 d . . . C169 C 0.36692(14) 0.5805(4) 0.4208(2) 0.0299(11) Uani 1 1 d . . . C170 C 0.36952(13) 0.5038(4) 0.3806(2) 0.0286(11) Uani 1 1 d . . . C171 C 0.39921(14) 0.4746(4) 0.3593(2) 0.0313(11) Uani 1 1 d . . . H171 H 0.4186 0.5081 0.3707 0.038 Uiso 1 1 calc R . . C172 C 0.40323(14) 0.3987(4) 0.3218(2) 0.0329(12) Uani 1 1 d . . . C173 C 0.37381(14) 0.3495(4) 0.3054(2) 0.0332(12) Uani 1 1 d . . . C174 C 0.34400(14) 0.3781(4) 0.32613(19) 0.0286(11) Uani 1 1 d . . . H174 H 0.3247 0.3448 0.3142 0.034 Uiso 1 1 calc R . . C175 C 0.33974(13) 0.4530(4) 0.3637(2) 0.0275(11) Uani 1 1 d . . . C176 C 0.30774(13) 0.4758(4) 0.3875(2) 0.0280(11) Uani 1 1 d . . . C177 C 0.28157(12) 0.4064(4) 0.40464(19) 0.0267(11) Uani 1 1 d . . . C178 C 0.26992(13) 0.3261(4) 0.3762(2) 0.0320(12) Uani 1 1 d . . . H178 H 0.2779 0.3186 0.3426 0.038 Uiso 1 1 calc R . . C179 C 0.24734(14) 0.2563(4) 0.3940(2) 0.0354(13) Uani 1 1 d . . . H179 H 0.2400 0.2024 0.3731 0.043 Uiso 1 1 calc R . . C180 C 0.23574(13) 0.2665(4) 0.4426(2) 0.0329(12) Uani 1 1 d . . . H180 H 0.2205 0.2180 0.4553 0.039 Uiso 1 1 calc R . . C181 C 0.24558(12) 0.3448(4) 0.4731(2) 0.0281(11) Uani 1 1 d . . . H181 H 0.2372 0.3494 0.5066 0.034 Uiso 1 1 calc R . . C182 C 0.26791(12) 0.4185(4) 0.45541(19) 0.0222(10) Uani 1 1 d . . . C183 C 0.27932(11) 0.5040(4) 0.48719(18) 0.0215(10) Uani 1 1 d . . . C184 C 0.28735(13) 0.5087(3) 0.54222(19) 0.0241(10) Uani 1 1 d . . . C185 C 0.26771(13) 0.4638(4) 0.5796(2) 0.0282(11) Uani 1 1 d . . . H185 H 0.2483 0.4291 0.5691 0.034 Uiso 1 1 calc R . . C186 C 0.27472(13) 0.4664(4) 0.6314(2) 0.0267(10) Uani 1 1 d . . . C187 C 0.30280(15) 0.5205(4) 0.64776(19) 0.0323(12) Uani 1 1 d . . . C188 C 0.32294(14) 0.5646(4) 0.6104(2) 0.0324(12) Uani 1 1 d . . . H188 H 0.3421 0.6003 0.6212 0.039 Uiso 1 1 calc R . . C189 C 0.31669(13) 0.5594(4) 0.5585(2) 0.0272(11) Uani 1 1 d . . . C190 C 0.33866(13) 0.6060(4) 0.5204(2) 0.0287(11) Uani 1 1 d . . . C191 C 0.37487(14) 0.6005(4) 0.5156(2) 0.0287(11) Uani 1 1 d . . . C192 C 0.39668(14) 0.5994(4) 0.5567(2) 0.0357(13) Uani 1 1 d . . . H192 H 0.3876 0.6024 0.5898 0.043 Uiso 1 1 calc R . . C193 C 0.42991(15) 0.5944(4) 0.5521(2) 0.0386(13) Uani 1 1 d . . . H193 H 0.4435 0.5913 0.5813 0.046 Uiso 1 1 calc R . . C194 C 0.44392(14) 0.5938(4) 0.5045(3) 0.0405(14) Uani 1 1 d . . . H194 H 0.4673 0.5947 0.5007 0.049 Uiso 1 1 calc R . . C195 C 0.42377(14) 0.5919(4) 0.4624(2) 0.0355(12) Uani 1 1 d . . . H195 H 0.4338 0.5910 0.4300 0.043 Uiso 1 1 calc R . . C196 C 0.38958(13) 0.5914(4) 0.4655(2) 0.0289(11) Uani 1 1 d . . . C197 C 0.21335(17) 0.4835(5) 0.7005(2) 0.0448(15) Uani 1 1 d . . . H97J H 0.1978 0.4452 0.7216 0.067 Uiso 1 1 calc R . . H97K H 0.2011 0.5192 0.6739 0.067 Uiso 1 1 calc R . . H97L H 0.2252 0.5327 0.7215 0.067 Uiso 1 1 calc R . . C198 C 0.21935(17) 0.3072(5) 0.6297(2) 0.0436(14) Uani 1 1 d . . . H98M H 0.2072 0.2589 0.6508 0.065 Uiso 1 1 calc R . . H98N H 0.2346 0.2705 0.6075 0.065 Uiso 1 1 calc R . . H98O H 0.2037 0.3461 0.6092 0.065 Uiso 1 1 calc R . . C199 C 0.26456(18) 0.3102(5) 0.7178(2) 0.0463(15) Uani 1 1 d . . . H99M H 0.2488 0.2895 0.7440 0.069 Uiso 1 1 calc R . . H99N H 0.2830 0.3464 0.7335 0.069 Uiso 1 1 calc R . . H99O H 0.2729 0.2501 0.7003 0.069 Uiso 1 1 calc R . . C200 C 0.34835(18) 0.4399(5) 0.7307(3) 0.0499(17) Uani 1 1 d . . . H20S H 0.3362 0.3773 0.7375 0.075 Uiso 1 1 calc R . . H20T H 0.3609 0.4594 0.7609 0.075 Uiso 1 1 calc R . . H20U H 0.3636 0.4291 0.7024 0.075 Uiso 1 1 calc R . . C201 C 0.28603(18) 0.5560(6) 0.7633(3) 0.0509(16) Uani 1 1 d . . . H21P H 0.2740 0.4920 0.7666 0.076 Uiso 1 1 calc R . . H21Q H 0.2707 0.6097 0.7533 0.076 Uiso 1 1 calc R . . H21R H 0.2962 0.5733 0.7957 0.076 Uiso 1 1 calc R . . C202 C 0.3414(2) 0.6649(6) 0.7150(3) 0.0553(18) Uani 1 1 d . . . H22P H 0.3473 0.6821 0.7498 0.083 Uiso 1 1 calc R . . H22Q H 0.3272 0.7181 0.7009 0.083 Uiso 1 1 calc R . . H22R H 0.3615 0.6589 0.6946 0.083 Uiso 1 1 calc R . . C203 C 0.36953(18) 0.3134(5) 0.1918(2) 0.0488(16) Uani 1 1 d . . . H23P H 0.3697 0.2622 0.1650 0.073 Uiso 1 1 calc R . . H23Q H 0.3890 0.3569 0.1885 0.073 Uiso 1 1 calc R . . H23R H 0.3494 0.3544 0.1890 0.073 Uiso 1 1 calc R . . C204 C 0.4036(2) 0.1537(5) 0.2584(3) 0.063(2) Uani 1 1 d . . . H24V H 0.4025 0.1089 0.2289 0.094 Uiso 1 1 calc R . . H24W H 0.4009 0.1137 0.2893 0.094 Uiso 1 1 calc R . . H24X H 0.4252 0.1877 0.2590 0.094 Uiso 1 1 calc R . . C205 C 0.33095(19) 0.1839(5) 0.2620(3) 0.0549(17) Uani 1 1 d . . . H25S H 0.3316 0.1199 0.2433 0.082 Uiso 1 1 calc R . . H25T H 0.3130 0.2263 0.2489 0.082 Uiso 1 1 calc R . . H25U H 0.3271 0.1701 0.2980 0.082 Uiso 1 1 calc R . . C206 C 0.46971(17) 0.2718(6) 0.3230(3) 0.0583(19) Uani 1 1 d . . . H26M H 0.4916 0.2680 0.3073 0.087 Uiso 1 1 calc R . . H26N H 0.4571 0.2106 0.3148 0.087 Uiso 1 1 calc R . . H26O H 0.4722 0.2771 0.3598 0.087 Uiso 1 1 calc R . . C207 C 0.44989(19) 0.3964(7) 0.2291(3) 0.060(2) Uani 1 1 d . . . H27S H 0.4728 0.4102 0.2192 0.091 Uiso 1 1 calc R . . H27T H 0.4357 0.4518 0.2175 0.091 Uiso 1 1 calc R . . H27U H 0.4426 0.3329 0.2135 0.091 Uiso 1 1 calc R . . C208 C 0.47205(17) 0.4967(5) 0.3225(3) 0.0508(16) Uani 1 1 d . . . H28V H 0.4935 0.4982 0.3054 0.076 Uiso 1 1 calc R . . H28W H 0.4754 0.4899 0.3590 0.076 Uiso 1 1 calc R . . H28X H 0.4601 0.5595 0.3155 0.076 Uiso 1 1 calc R . . C1_1 C 0.3321(2) -0.1123(6) 0.5539(4) 0.071(2) Uani 1 1 d . A 1 C2_1 C 0.32975(19) -0.0975(6) 0.5034(3) 0.0580(18) Uani 1 1 d . A 1 C3_1 C 0.31287(17) -0.0099(7) 0.4822(4) 0.069(2) Uani 1 1 d . A 1 C4_1 C 0.30031(18) 0.0627(7) 0.5139(4) 0.072(3) Uani 1 1 d . A 1 C5_1 C 0.30312(19) 0.0436(8) 0.5701(5) 0.088(4) Uani 1 1 d . A 1 C6_1 C 0.3183(2) -0.0389(7) 0.5873(4) 0.066(2) Uani 1 1 d . A 1 C7_1 C 0.3407(3) -0.0327(7) 0.6299(4) 0.079(3) Uani 1 1 d . A 1 C8_1 C 0.3676(3) -0.0960(8) 0.6240(4) 0.086(3) Uani 1 1 d . A 1 C9_1 C 0.3621(2) -0.1505(5) 0.5726(4) 0.067(2) Uani 1 1 d . A 1 C10_1 C 0.3880(3) -0.1692(5) 0.5453(4) 0.079(3) Uani 1 1 d . A 1 C11_1 C 0.3866(2) -0.1547(5) 0.4911(4) 0.074(3) Uani 1 1 d . A 1 C12_1 C 0.3587(2) -0.1209(5) 0.4699(3) 0.066(2) Uani 1 1 d . A 1 C13_1 C 0.3594(2) -0.0446(7) 0.4296(3) 0.067(2) Uani 1 1 d . A 1 C14_1 C 0.3315(2) 0.0233(6) 0.4375(3) 0.064(2) Uani 1 1 d . A 1 C15_1 C 0.3344(2) 0.1243(8) 0.4279(3) 0.073(2) Uani 1 1 d . A 1 C16_1 C 0.3193(2) 0.1938(8) 0.4619(4) 0.074(3) Uani 1 1 d . A 1 C17_1 C 0.3033(2) 0.1668(8) 0.5044(4) 0.084(3) Uani 1 1 d . A 1 C18_1 C 0.3093(2) 0.2215(6) 0.5534(4) 0.069(2) Uani 1 1 d . A 1 C19_1 C 0.3086(2) 0.1451(9) 0.5913(4) 0.088(3) Uani 1 1 d . A 1 C20_1 C 0.32782(19) 0.1482(8) 0.6315(3) 0.069(2) Uani 1 1 d . A 1 C21_1 C 0.3458(2) 0.0597(6) 0.6533(3) 0.065(2) Uani 1 1 d . A 1 C22_1 C 0.3776(2) 0.0921(7) 0.6679(2) 0.067(2) Uani 1 1 d . A 1 C23_1 C 0.4054(2) 0.0259(8) 0.6602(3) 0.076(3) Uani 1 1 d . A 1 C24_1 C 0.3986(2) -0.0726(6) 0.6372(3) 0.068(2) Uani 1 1 d . A 1 C25_1 C 0.4264(3) -0.0976(8) 0.6023(5) 0.091(3) Uani 1 1 d . A 1 C26_1 C 0.4226(2) -0.1411(6) 0.5597(6) 0.089(4) Uani 1 1 d . A 1 C27_1 C 0.4398(2) -0.1081(7) 0.5140(5) 0.085(3) Uani 1 1 d . A 1 C28_1 C 0.4175(3) -0.1175(7) 0.4720(5) 0.090(4) Uani 1 1 d . A 1 C29_1 C 0.41883(19) -0.0432(6) 0.4334(3) 0.0558(18) Uani 1 1 d . A 1 C30_1 C 0.3893(2) -0.0096(7) 0.4135(3) 0.071(2) Uani 1 1 d . A 1 C31_1 C 0.3908(2) 0.0985(8) 0.4033(2) 0.069(2) Uani 1 1 d . A 1 C32_1 C 0.3644(3) 0.1664(9) 0.4120(3) 0.082(3) Uani 1 1 d . A 1 C33_1 C 0.3709(3) 0.2595(7) 0.4339(3) 0.071(3) Uani 1 1 d . A 1 C34_1 C 0.3441(3) 0.2838(8) 0.4675(4) 0.093(3) Uani 1 1 d . A 1 C35_1 C 0.3475(3) 0.3297(6) 0.5104(4) 0.074(3) Uani 1 1 d . A 1 C36_1 C 0.3304(3) 0.2982(8) 0.5536(4) 0.090(3) Uani 1 1 d . A 1 C37_1 C 0.3519(2) 0.3079(6) 0.5958(4) 0.075(3) Uani 1 1 d . A 1 C38_1 C 0.3513(2) 0.2346(5) 0.6364(3) 0.0544(18) Uani 1 1 d . A 1 C39_1 C 0.3814(2) 0.1995(7) 0.6584(3) 0.067(2) Uani 1 1 d . A 1 C40_1 C 0.4108(2) 0.2375(6) 0.6408(3) 0.068(2) Uani 1 1 d . A 1 C41_1 C 0.43942(19) 0.1692(5) 0.6335(3) 0.0577(19) Uani 1 1 d . A 1 C42_1 C 0.4368(2) 0.0652(8) 0.6416(3) 0.073(2) Uani 1 1 d . A 1 C43_1 C 0.4507(2) -0.0065(8) 0.6081(4) 0.082(3) Uani 1 1 d . A 1 C44_1 C 0.46699(18) 0.0251(7) 0.5671(5) 0.082(3) Uani 1 1 d . A 1 C45_1 C 0.46139(18) -0.0303(6) 0.5153(4) 0.063(2) Uani 1 1 d . A 1 C46_1 C 0.4623(2) 0.0452(10) 0.4782(5) 0.094(3) Uani 1 1 d . A 1 C47_1 C 0.4424(2) 0.0428(9) 0.4381(3) 0.081(3) Uani 1 1 d . A 1 C48_1 C 0.4238(3) 0.1304(6) 0.4180(3) 0.075(3) Uani 1 1 d . A 1 C49_1 C 0.4277(3) 0.2269(10) 0.4397(4) 0.107(4) Uani 1 1 d . A 1 C50_1 C 0.4020(3) 0.2851(6) 0.4468(3) 0.077(3) Uani 1 1 d . A 1 C51_1 C 0.4071(3) 0.3422(5) 0.4981(4) 0.078(3) Uani 1 1 d . A 1 C52_1 C 0.3814(4) 0.3611(5) 0.5242(4) 0.096(4) Uani 1 1 d . A 1 C53_1 C 0.3836(3) 0.3480(5) 0.5794(4) 0.078(3) Uani 1 1 d . A 1 C54_1 C 0.4115(2) 0.3119(5) 0.6018(3) 0.064(2) Uani 1 1 d . A 1 C55_1 C 0.4412(2) 0.2907(5) 0.5678(4) 0.068(2) Uani 1 1 d . A 1 C56_1 C 0.45786(17) 0.2008(6) 0.5880(3) 0.0586(19) Uani 1 1 d . A 1 C57_1 C 0.47066(16) 0.1278(7) 0.5574(4) 0.067(2) Uani 1 1 d . A 1 C58_1 C 0.4678(2) 0.1462(8) 0.5014(4) 0.083(3) Uani 1 1 d . A 1 C59_1 C 0.4516(2) 0.2325(7) 0.4829(3) 0.070(2) Uani 1 1 d . A 1 C60_1 C 0.4376(3) 0.3065(6) 0.5171(4) 0.075(3) Uani 1 1 d . A 1 C1_2 C 0.33525(7) -0.3383(2) 0.88460(10) 0.039(3) Uiso 0.50 1 d PG B 2 C2_2 C 0.31557(6) -0.3438(2) 0.92689(11) 0.049(3) Uiso 0.50 1 d PG B 2 C3_2 C 0.30864(5) -0.4383(2) 0.95221(11) 0.035(2) Uiso 0.50 1 d PG B 2 C4_2 C 0.32308(6) -0.5264(2) 0.93557(11) 0.043(3) Uiso 0.50 1 d PG B 2 C5_2 C 0.34427(7) -0.5194(2) 0.88851(9) 0.040(3) Uiso 0.50 1 d PG B 2 C6_2 C 0.34918(7) -0.4289(2) 0.86624(8) 0.027(4) Uiso 0.50 1 d PG B 2 C7_2 C 0.38287(8) -0.4052(2) 0.84775(7) 0.050(3) Uiso 0.50 1 d PG B 2 C8_2 C 0.38849(8) -0.3009(2) 0.85586(8) 0.056(4) Uiso 0.50 1 d PG B 2 C9_2 C 0.35671(7) -0.2580(2) 0.88060(10) 0.053(3) Uiso 0.50 1 d PG B 2 C10_2 C 0.36092(8) -0.18772(18) 0.91412(11) 0.052(3) Uiso 0.50 1 d PG B 2 C11_2 C 0.34037(7) -0.18868(18) 0.95925(12) 0.057(4) Uiso 0.50 1 d PG B 2 C12_2 C 0.31833(6) -0.2629(2) 0.96635(12) 0.033(3) Uiso 0.50 1 d PG B 2 C13_2 C 0.31377(6) -0.3119(2) 1.01525(11) 0.046(3) Uiso 0.50 1 d PG B 2 C14_2 C 0.30829(5) -0.4181(2) 1.00651(11) 0.050(3) Uiso 0.50 1 d PG B 2 C15_2 C 0.32076(6) -0.4901(2) 1.03864(11) 0.068(5) Uiso 0.50 1 d PG B 2 C16_2 C 0.33408(6) -0.5804(2) 1.01802(11) 0.029(4) Uiso 0.50 1 d PG B 2 C17_2 C 0.33605(6) -0.59860(19) 0.96841(11) 0.042(5) Uiso 0.50 1 d PG B 2 C18_2 C 0.36708(7) -0.64190(16) 0.94600(11) 0.055(3) Uiso 0.50 1 d PG B 2 C19_2 C 0.37075(7) -0.59359(19) 0.89883(10) 0.048(3) Uiso 0.50 1 d PG B 2 C20_2 C 0.40025(8) -0.5680(2) 0.87931(9) 0.048(3) Uiso 0.50 1 d PG B 2 C21_2 C 0.40773(8) -0.4711(2) 0.85407(8) 0.061(4) Uiso 0.50 1 d PG B 2 C22_2 C 0.43957(7) -0.4400(2) 0.86983(9) 0.055(3) Uiso 0.50 1 d PG B 2 C23_2 C 0.44569(7) -0.3348(2) 0.87876(10) 0.039(3) Uiso 0.50 1 d PG B 2 C24_2 C 0.41805(8) -0.2642(2) 0.87021(9) 0.114(13) Uiso 0.50 1 d PG B 2 C25_2 C 0.41900(8) -0.18387(18) 0.91000(11) 0.063(4) Uiso 0.50 1 d PG B 2 C26_2 C 0.39312(8) -0.14646(16) 0.93206(11) 0.049(3) Uiso 0.50 1 d PG B 2 C27_2 C 0.39192(8) -0.12989(15) 0.98612(12) 0.059(4) Uiso 0.50 1 d PG B 2 C28_2 C 0.35918(8) -0.15428(17) 1.00194(12) 0.049(3) Uiso 0.50 1 d PG B 2 C29_2 C 0.35530(8) -0.20083(19) 1.05066(11) 0.059(4) Uiso 0.50 1 d PG B 2 C30_2 C 0.33261(7) -0.2779(2) 1.05499(10) 0.049(3) Uiso 0.50 1 d PG B 2 C31_2 C 0.34510(7) -0.3571(2) 1.08850(9) 0.059(4) Uiso 0.50 1 d PG B 2 C32_2 C 0.34060(7) -0.4608(2) 1.08026(9) 0.046(3) Uiso 0.50 1 d PG B 2 C33_2 C 0.36672(7) -0.5264(2) 1.08799(9) 0.084(7) Uiso 0.50 1 d PG B 2 C34_2 C 0.36553(7) -0.60424(18) 1.04971(10) 0.053(4) Uiso 0.50 1 d PG B 2 C35_2 C 0.39143(7) -0.64420(16) 1.02831(11) 0.038(3) Uiso 0.50 1 d PG B 2 C36_2 C 0.39257(7) -0.66183(15) 0.97659(11) 0.049(3) Uiso 0.50 1 d PG B 2 C37_2 C 0.42467(7) -0.63920(16) 0.95922(11) 0.037(3) Uiso 0.50 1 d PG B 2 C38_2 C 0.43032(7) -0.59245(19) 0.90952(11) 0.056(4) Uiso 0.50 1 d PG B 2 C39_2 C 0.45382(6) -0.5145(2) 0.90411(11) 0.047(3) Uiso 0.50 1 d PG B 2 C40_2 C 0.47171(5) -0.4839(2) 0.94515(12) 0.047(3) Uiso 0.50 1 d PG B 2 C41_2 C 0.47825(5) -0.3744(2) 0.95374(12) 0.036(2) Uiso 0.50 1 d PG B 2 C42_2 C 0.46477(6) -0.3009(2) 0.92198(11) 0.072(6) Uiso 0.50 1 d PG B 2 C43_2 C 0.45071(7) -0.2103(2) 0.94206(12) 0.070(8) Uiso 0.50 1 d PG B 2 C44_2 C 0.44979(7) -0.19423(19) 0.99121(12) 0.049(6) Uiso 0.50 1 d PG B 2 C45_2 C 0.41783(8) -0.14968(16) 1.01629(12) 0.062(4) Uiso 0.50 1 d PG B 2 C46_2 C 0.41470(8) -0.19778(19) 1.06260(11) 0.053(3) Uiso 0.50 1 d PG B 2 C47_2 C 0.38530(8) -0.2243(2) 1.08119(10) 0.055(3) Uiso 0.50 1 d PG B 2 C48_2 C 0.37709(8) -0.3225(2) 1.10531(8) 0.066(4) Uiso 0.50 1 d PG B 2 C49_2 C 0.40236(8) -0.3943(2) 1.11227(7) 0.048(3) Uiso 0.50 1 d PG B 2 C50_2 C 0.39630(8) -0.4910(2) 1.10351(8) 0.046(3) Uiso 0.50 1 d PG B 2 C51_2 C 0.42792(7) -0.5382(2) 1.07904(10) 0.043(3) Uiso 0.50 1 d PG B 2 C52_2 C 0.42391(7) -0.60791(18) 1.04603(11) 0.057(4) Uiso 0.50 1 d PG B 2 C53_2 C 0.44506(7) -0.60674(19) 1.00127(12) 0.050(3) Uiso 0.50 1 d PG B 2 C54_2 C 0.46775(6) -0.5307(2) 0.99302(12) 0.034(3) Uiso 0.50 1 d PG B 2 C55_2 C 0.47085(6) -0.4499(2) 1.03423(12) 0.042(3) Uiso 0.50 1 d PG B 2 C56_2 C 0.47717(5) -0.3533(2) 1.00848(12) 0.037(3) Uiso 0.50 1 d PG B 2 C57_2 C 0.46316(6) -0.2653(2) 1.02436(12) 0.040(3) Uiso 0.50 1 d PG B 2 C58_2 C 0.44177(7) -0.2712(2) 1.07072(10) 0.038(3) Uiso 0.50 1 d PG B 2 C59_2 C 0.43610(7) -0.3661(2) 1.09461(9) 0.122(15) Uiso 0.50 1 d PG B 2 C60_2 C 0.45076(7) -0.4573(2) 1.07555(10) 0.041(3) Uiso 0.50 1 d PG B 2 C1_3 C 0.37068(8) -0.65363(17) 0.96518(11) 0.037(2) Uiso 0.50 1 d PG C 3 C2_3 C 0.39117(8) -0.63883(17) 0.92438(11) 0.032(2) Uiso 0.50 1 d PG C 3 C3_3 C 0.38168(8) -0.5775(2) 0.88154(9) 0.036(2) Uiso 0.50 1 d PG C 3 C4_3 C 0.35183(8) -0.5277(2) 0.88156(10) 0.053(4) Uiso 0.50 1 d PG C 3 C5_3 C 0.32932(7) -0.5460(2) 0.92638(11) 0.044(3) Uiso 0.50 1 d PG C 3 C6_3 C 0.33953(7) -0.6057(2) 0.96463(12) 0.041(4) Uiso 0.50 1 d PG C 3 C7_3 C 0.33219(7) -0.5727(2) 1.01697(12) 0.086(11) Uiso 0.50 1 d PG C 3 C8_3 C 0.35927(8) -0.6008(2) 1.04767(10) 0.052(4) Uiso 0.50 1 d PG C 3 C9_3 C 0.38461(8) -0.65383(17) 1.01259(11) 0.037(3) Uiso 0.50 1 d PG C 3 C10_3 C 0.41552(8) -0.63811(18) 1.02270(11) 0.046(3) Uiso 0.50 1 d PG C 3 C11_3 C 0.43847(7) -0.62372(19) 0.98097(12) 0.048(3) Uiso 0.50 1 d PG C 3 C12_3 C 0.42742(8) -0.62377(18) 0.93326(11) 0.031(2) Uiso 0.50 1 d PG C 3 C13_3 C 0.43883(7) -0.5507(2) 0.89581(10) 0.068(4) Uiso 0.50 1 d PG C 3 C14_3 C 0.41101(8) -0.5222(2) 0.86501(9) 0.046(3) Uiso 0.50 1 d PG C 3 C15_3 C 0.40725(8) -0.4250(2) 0.84776(8) 0.068(4) Uiso 0.50 1 d PG C 3 C16_3 C 0.37525(8) -0.3812(2) 0.84750(8) 0.060(4) Uiso 0.50 1 d PG C 3 C17_3 C 0.34828(8) -0.4286(2) 0.86454(9) 0.097(14) Uiso 0.50 1 d PG C 3 C18_3 C 0.32401(7) -0.3741(2) 0.89775(11) 0.056(4) Uiso 0.50 1 d PG C 3 C19_3 C 0.31333(6) -0.4465(2) 0.93330(12) 0.062(4) Uiso 0.50 1 d PG C 3 C20_3 C 0.30650(5) -0.4238(3) 0.98170(13) 0.052(3) Uiso 0.50 1 d PG C 3 C21_3 C 0.31653(6) -0.4851(2) 1.02579(12) 0.061(4) Uiso 0.50 1 d PG C 3 C22_3 C 0.32667(7) -0.4179(3) 1.06442(11) 0.066(4) Uiso 0.50 1 d PG C 3 C23_3 C 0.35426(8) -0.4445(2) 1.09563(9) 0.051(3) Uiso 0.50 1 d PG C 3 C24_3 C 0.37038(8) -0.5425(2) 1.08573(9) 0.046(4) Uiso 0.50 1 d PG C 3 C25_3 C 0.40688(8) -0.5303(2) 1.09224(9) 0.042(3) Uiso 0.50 1 d PG C 3 C26_3 C 0.42896(8) -0.5723(2) 1.06356(10) 0.059(4) Uiso 0.50 1 d PG C 3 C27_3 C 0.45745(7) -0.5172(2) 1.04521(11) 0.066(4) Uiso 0.50 1 d PG C 3 C28_3 C 0.46330(6) -0.5513(2) 0.99483(12) 0.079(6) Uiso 0.50 1 d PG C 3 C29_3 C 0.47511(5) -0.4782(2) 0.95888(13) 0.056(4) Uiso 0.50 1 d PG C 3 C30_3 C 0.46223(6) -0.4816(2) 0.91078(11) 0.068(4) Uiso 0.50 1 d PG C 3 C31_3 C 0.45741(7) -0.3792(2) 0.89109(11) 0.054(3) Uiso 0.50 1 d PG C 3 C32_3 C 0.43028(8) -0.3494(2) 0.86191(9) 0.053(3) Uiso 0.50 1 d PG C 3 C33_3 C 0.41513(8) -0.2576(2) 0.87167(10) 0.035(4) Uiso 0.50 1 d PG C 3 C34_3 C 0.37993(8) -0.2697(2) 0.86493(10) 0.050(3) Uiso 0.50 1 d PG C 3 C35_3 C 0.35756(8) -0.2256(2) 0.89270(11) 0.052(3) Uiso 0.50 1 d PG C 3 C36_3 C 0.32988(7) -0.2775(2) 0.90980(12) 0.069(4) Uiso 0.50 1 d PG C 3 C37_3 C 0.32302(7) -0.2458(2) 0.95958(13) 0.092(7) Uiso 0.50 1 d PG C 3 C38_3 C 0.31057(6) -0.3166(2) 0.99800(13) 0.066(4) Uiso 0.50 1 d PG C 3 C39_3 C 0.32308(7) -0.3134(2) 1.04771(12) 0.060(4) Uiso 0.50 1 d PG C 3 C40_3 C 0.34638(8) -0.2429(2) 1.06016(12) 0.079(5) Uiso 0.50 1 d PG C 3 C41_3 C 0.37476(8) -0.2711(2) 1.09311(10) 0.060(4) Uiso 0.50 1 d PG C 3 C42_3 C 0.37918(8) -0.3706(2) 1.10947(8) 0.085(6) Uiso 0.50 1 d PG C 3 C43_3 C 0.41112(8) -0.4167(2) 1.10918(8) 0.072(5) Uiso 0.50 1 d PG C 3 C44_3 C 0.43722(8) -0.3667(2) 1.09293(9) 0.027(4) Uiso 0.50 1 d PG C 3 C45_3 C 0.46312(7) -0.4204(2) 1.05794(11) 0.057(4) Uiso 0.50 1 d PG C 3 C46_3 C 0.47338(6) -0.3481(2) 1.02340(12) 0.089(6) Uiso 0.50 1 d PG C 3 C47_3 C 0.47955(5) -0.3712(2) 0.97524(13) 0.058(4) Uiso 0.50 1 d PG C 3 C48_3 C 0.46883(6) -0.3121(2) 0.93043(12) 0.062(5) Uiso 0.50 1 d PG C 3 C49_3 C 0.45202(7) -0.2201(2) 0.93789(12) 0.046(5) Uiso 0.50 1 d PG C 3 C50_3 C 0.42645(8) -0.19720(19) 0.90893(12) 0.046(3) Uiso 0.50 1 d PG C 3 C51_3 C 0.40027(8) -0.14221(16) 0.94260(13) 0.051(3) Uiso 0.50 1 d PG C 3 C52_3 C 0.36970(8) -0.15721(18) 0.93266(13) 0.054(3) Uiso 0.50 1 d PG C 3 C53_3 C 0.34690(8) -0.17006(19) 0.97500(13) 0.053(3) Uiso 0.50 1 d PG C 3 C54_3 C 0.35777(8) -0.17101(19) 1.02440(13) 0.045(3) Uiso 0.50 1 d PG C 3 C55_3 C 0.39475(9) -0.15310(18) 1.03296(12) 0.051(3) Uiso 0.50 1 d PG C 3 C56_3 C 0.40461(9) -0.2171(2) 1.07582(11) 0.050(3) Uiso 0.50 1 d PG C 3 C57_3 C 0.43403(8) -0.2669(2) 1.07657(11) 0.064(4) Uiso 0.50 1 d PG C 3 C58_3 C 0.45650(7) -0.2504(2) 1.03208(12) 0.055(4) Uiso 0.50 1 d PG C 3 C59_3 C 0.44609(7) -0.1881(2) 0.99113(13) 0.072(8) Uiso 0.50 1 d PG C 3 C60_3 C 0.41441(8) -0.13939(16) 0.99156(13) 0.046(3) Uiso 0.50 1 d PG C 3 C209 C 0.50715(16) 0.2342(5) 0.9007(2) 0.049(2) Uiso 0.75 1 d PG D 4 H20A H 0.5018 0.3063 0.9036 0.074 Uiso 0.75 1 calc PR D 4 H20B H 0.5300 0.2266 0.8890 0.074 Uiso 0.75 1 calc PR D 4 H20C H 0.5047 0.2017 0.9338 0.074 Uiso 0.75 1 calc PR D 4 C210 C 0.48405(11) 0.1851(3) 0.86333(16) 0.0441(19) Uiso 0.75 1 d PG D 4 C211 C 0.47736(14) 0.0811(3) 0.8656(2) 0.052(2) Uiso 0.75 1 d PG D 4 H211 H 0.4871 0.0414 0.8915 0.063 Uiso 0.75 1 calc PR D 4 C212 C 0.45656(16) 0.0349(4) 0.8303(2) 0.058(2) Uiso 0.75 1 d PG D 4 H212 H 0.4523 -0.0356 0.8324 0.070 Uiso 0.75 1 calc PR D 4 C213 C 0.44204(15) 0.0923(5) 0.7919(2) 0.076(3) Uiso 0.75 1 d PG D 4 H213 H 0.4279 0.0610 0.7679 0.091 Uiso 0.75 1 calc PR D 4 C214 C 0.44841(17) 0.1959(5) 0.7893(2) 0.069(3) Uiso 0.75 1 d PG D 4 H214 H 0.4386 0.2354 0.7633 0.083 Uiso 0.75 1 calc PR D 4 C215 C 0.46919(15) 0.2417(3) 0.8247(2) 0.056(2) Uiso 0.75 1 d PG D 4 H215 H 0.4733 0.3123 0.8226 0.067 Uiso 0.75 1 calc PR D 4 C216 C 0.4844(6) 0.243(2) 0.8551(9) 0.057(7) Uiso 0.25 1 d PG E 5 H216 H 0.5012 0.2683 0.8770 0.068 Uiso 0.25 1 calc PR E 5 C217 C 0.4758(9) 0.142(2) 0.8563(13) 0.120(17) Uiso 0.25 1 d PG E 5 H217 H 0.4867 0.0970 0.8789 0.144 Uiso 0.25 1 calc PR E 5 C218 C 0.4513(11) 0.105(2) 0.8242(18) 0.15(2) Uiso 0.25 1 d PG E 5 H218 H 0.4454 0.0358 0.8250 0.178 Uiso 0.25 1 calc PR E 5 C219 C 0.4354(10) 0.171(3) 0.7910(16) 0.50(16) Uiso 0.25 1 d PG E 5 H219 H 0.4186 0.1460 0.7692 0.598 Uiso 0.25 1 calc PR E 5 C220 C 0.4440(8) 0.273(3) 0.7899(12) 0.096(12) Uiso 0.25 1 d PG E 5 H220 H 0.4332 0.3173 0.7672 0.116 Uiso 0.25 1 calc PR E 5 C221 C 0.4686(8) 0.3089(18) 0.8219(11) 0.113(16) Uiso 0.25 1 d PG E 5 H221 H 0.4745 0.3784 0.8211 0.136 Uiso 0.25 1 calc PR E 5 C222 C 0.5195(3) 0.2861(9) 0.1662(4) 0.080(2) Uiso 0.50 1 d PG F 6 H222 H 0.5071 0.3175 0.1400 0.097 Uiso 0.50 1 calc PR F 6 C223 C 0.5449(3) 0.3385(7) 0.1898(5) 0.080(2) Uiso 0.50 1 d PG F 6 H223 H 0.5499 0.4058 0.1798 0.097 Uiso 0.50 1 calc PR F 6 C224 C 0.5630(3) 0.2925(9) 0.2282(5) 0.080(2) Uiso 0.50 1 d PG F 6 H224 H 0.5804 0.3284 0.2443 0.097 Uiso 0.50 1 calc PR F 6 C225 C 0.5556(3) 0.1941(9) 0.2428(4) 0.080(2) Uiso 0.50 1 d PG F 6 H225 H 0.5680 0.1626 0.2690 0.097 Uiso 0.50 1 calc PR F 6 C226 C 0.5302(3) 0.1416(7) 0.2191(5) 0.080(2) Uiso 0.50 1 d PG F 6 H226 H 0.5252 0.0743 0.2291 0.097 Uiso 0.50 1 calc PR F 6 C227 C 0.5121(3) 0.1876(9) 0.1808(5) 0.080(2) Uiso 0.50 1 d PG F 6 H227 H 0.4947 0.1517 0.1646 0.097 Uiso 0.50 1 calc PR F 6 C228 C 0.4983(4) 0.2763(11) 0.1258(6) 0.089(2) Uiso 0.50 1 d PG G 7 H22I H 0.4895 0.2188 0.1449 0.134 Uiso 0.50 1 calc PR G 7 H22J H 0.5117 0.2515 0.0977 0.134 Uiso 0.50 1 calc PR G 7 H22K H 0.4799 0.3169 0.1126 0.134 Uiso 0.50 1 calc PR G 7 C229 C 0.5193(2) 0.3407(8) 0.1601(4) 0.089(2) Uiso 0.50 1 d PG G 7 C230 C 0.5182(3) 0.4466(8) 0.1573(5) 0.089(2) Uiso 0.50 1 d PG G 7 H230 H 0.5036 0.4781 0.1340 0.107 Uiso 0.50 1 calc PR G 7 C231 C 0.5382(3) 0.5065(7) 0.1882(5) 0.089(2) Uiso 0.50 1 d PG G 7 H231 H 0.5372 0.5781 0.1858 0.107 Uiso 0.50 1 calc PR G 7 C232 C 0.5597(3) 0.4613(9) 0.2228(5) 0.089(2) Uiso 0.50 1 d PG G 7 H232 H 0.5734 0.5019 0.2438 0.107 Uiso 0.50 1 calc PR G 7 C233 C 0.5610(3) 0.3559(9) 0.2261(5) 0.089(2) Uiso 0.50 1 d PG G 7 H233 H 0.5756 0.3246 0.2496 0.107 Uiso 0.50 1 calc PR G 7 C234 C 0.5410(3) 0.2965(7) 0.1951(5) 0.089(2) Uiso 0.50 1 d PG G 7 H234 H 0.5420 0.2249 0.1977 0.107 Uiso 0.50 1 calc PR G 7 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 Si1 0.0664(11) 0.0347(8) 0.0309(8) -0.0054(7) -0.0099(8) 0.0159(8) Si2 0.0510(10) 0.0447(9) 0.0247(8) 0.0016(7) 0.0041(7) 0.0133(7) Si3 0.0390(9) 0.0604(11) 0.0387(9) -0.0008(8) -0.0083(7) 0.0101(8) Si4 0.0981(15) 0.0316(8) 0.0294(8) 0.0085(7) 0.0164(9) 0.0174(9) C121 0.036(3) 0.015(2) 0.034(3) -0.007(2) -0.002(2) 0.004(2) C122 0.032(3) 0.012(2) 0.038(3) 0.000(2) 0.003(2) 0.0022(18) C123 0.026(3) 0.023(2) 0.030(3) -0.002(2) 0.009(2) 0.0059(19) C124 0.035(3) 0.023(2) 0.026(3) -0.010(2) 0.003(2) 0.005(2) C125 0.034(3) 0.026(3) 0.025(3) -0.004(2) 0.007(2) 0.002(2) C126 0.035(3) 0.031(3) 0.023(2) -0.004(2) 0.007(2) 0.003(2) C127 0.045(3) 0.032(3) 0.029(3) -0.008(2) 0.000(2) 0.007(2) C128 0.040(3) 0.039(3) 0.029(3) -0.006(2) 0.002(2) 0.013(2) C129 0.044(3) 0.037(3) 0.033(3) -0.011(2) -0.010(2) 0.012(3) C130 0.037(3) 0.035(3) 0.034(3) -0.009(2) -0.002(2) -0.001(2) C131 0.041(3) 0.022(2) 0.025(2) -0.006(2) -0.002(2) 0.003(2) C132 0.039(3) 0.014(2) 0.039(3) -0.008(2) -0.001(2) 0.002(2) C133 0.042(3) 0.014(2) 0.046(3) 0.003(2) 0.001(3) -0.001(2) C134 0.037(3) 0.024(3) 0.058(4) -0.001(2) 0.001(3) 0.001(2) C135 0.035(3) 0.031(3) 0.070(5) 0.007(3) 0.011(3) 0.005(2) C136 0.044(3) 0.026(3) 0.068(4) 0.003(3) 0.023(3) -0.002(2) C137 0.057(4) 0.023(3) 0.049(4) 0.007(2) 0.025(3) 0.007(2) C138 0.035(3) 0.019(2) 0.042(3) -0.001(2) 0.013(2) -0.005(2) C139 0.041(3) 0.011(2) 0.035(3) 0.0043(19) 0.006(2) 0.003(2) C140 0.045(3) 0.013(2) 0.035(3) 0.004(2) 0.008(2) 0.009(2) C141 0.054(4) 0.019(2) 0.038(3) 0.005(2) 0.014(3) 0.013(2) C142 0.073(4) 0.024(3) 0.027(3) 0.002(2) 0.006(3) 0.012(3) C143 0.063(4) 0.025(3) 0.029(3) -0.007(2) -0.005(3) 0.019(3) C144 0.037(3) 0.024(2) 0.037(3) -0.004(2) 0.002(2) 0.004(2) C145 0.034(3) 0.021(2) 0.029(3) 0.001(2) 0.005(2) 0.004(2) C146 0.028(3) 0.016(2) 0.035(3) 0.000(2) 0.002(2) 0.0062(18) C147 0.019(2) 0.025(2) 0.030(3) -0.002(2) 0.0076(19) 0.0043(18) C148 0.026(3) 0.028(3) 0.041(3) 0.002(2) -0.002(2) 0.002(2) C149 0.025(3) 0.026(3) 0.052(3) 0.004(2) -0.001(2) 0.000(2) C150 0.034(3) 0.031(3) 0.062(4) 0.009(3) 0.008(3) -0.003(2) C151 0.041(3) 0.030(3) 0.038(3) 0.004(2) 0.001(2) 0.005(2) C152 0.025(2) 0.020(2) 0.032(3) -0.003(2) 0.003(2) -0.0001(19) C153 0.083(5) 0.049(4) 0.048(4) -0.017(3) -0.016(4) 0.020(4) C154 0.070(5) 0.047(4) 0.045(4) 0.006(3) 0.001(3) 0.021(3) C155 0.080(5) 0.030(3) 0.051(4) -0.004(3) -0.028(4) 0.002(3) C156 0.068(4) 0.045(4) 0.039(3) 0.001(3) -0.002(3) 0.000(3) C157 0.122(7) 0.036(3) 0.033(3) 0.000(3) -0.003(4) -0.010(4) C158 0.081(6) 0.077(6) 0.076(6) 0.040(5) 0.036(5) 0.029(5) C159 0.050(4) 0.061(4) 0.064(5) -0.011(4) -0.018(3) 0.010(3) C160 0.035(4) 0.122(8) 0.086(6) 0.030(6) -0.008(4) 0.001(4) C161 0.066(5) 0.067(5) 0.061(5) -0.004(4) -0.031(4) -0.007(4) C162 0.070(5) 0.047(4) 0.034(3) 0.012(3) 0.016(3) 0.013(3) C163 0.155(9) 0.040(4) 0.045(4) 0.013(3) 0.046(5) -0.007(5) C164 0.104(7) 0.081(6) 0.037(4) 0.030(4) 0.013(4) 0.048(5) Si5 0.0443(8) 0.0265(7) 0.0256(7) 0.0002(6) 0.0011(6) 0.0015(6) Si6 0.0464(9) 0.0351(8) 0.0280(7) -0.0077(6) -0.0090(7) 0.0070(7) Si7 0.0529(10) 0.0343(8) 0.0248(7) -0.0061(6) -0.0036(7) 0.0074(7) Si8 0.0398(9) 0.0523(10) 0.0354(9) -0.0048(7) 0.0034(7) 0.0110(7) C165 0.023(2) 0.025(2) 0.023(2) 0.0031(19) -0.002(2) -0.0006(19) C166 0.029(3) 0.019(2) 0.027(2) 0.0003(19) 0.000(2) 0.0067(19) C167 0.030(3) 0.017(2) 0.030(3) 0.000(2) -0.001(2) 0.0000(19) C168 0.040(3) 0.013(2) 0.034(3) 0.0050(19) -0.002(2) -0.001(2) C169 0.035(3) 0.022(2) 0.033(3) 0.002(2) -0.001(2) -0.005(2) C170 0.034(3) 0.026(3) 0.026(3) 0.006(2) 0.003(2) 0.001(2) C171 0.038(3) 0.030(3) 0.026(3) 0.002(2) -0.004(2) 0.002(2) C172 0.037(3) 0.038(3) 0.024(3) 0.000(2) 0.001(2) 0.008(2) C173 0.044(3) 0.036(3) 0.020(2) 0.005(2) -0.001(2) 0.005(2) C174 0.038(3) 0.027(3) 0.020(2) 0.002(2) -0.005(2) 0.003(2) C175 0.037(3) 0.020(2) 0.025(3) 0.003(2) 0.000(2) 0.005(2) C176 0.032(3) 0.024(2) 0.028(3) 0.003(2) -0.004(2) 0.000(2) C177 0.025(2) 0.032(3) 0.023(2) 0.002(2) -0.006(2) 0.003(2) C178 0.033(3) 0.031(3) 0.032(3) -0.005(2) -0.002(2) -0.001(2) C179 0.035(3) 0.033(3) 0.039(3) -0.009(2) -0.005(2) -0.005(2) C180 0.026(3) 0.024(2) 0.049(3) 0.001(2) -0.002(2) -0.006(2) C181 0.027(3) 0.025(2) 0.033(3) 0.007(2) -0.001(2) -0.001(2) C182 0.022(2) 0.019(2) 0.025(2) 0.0026(18) -0.0033(19) -0.0002(18) C183 0.018(2) 0.023(2) 0.023(2) 0.0012(19) -0.0076(18) 0.0024(18) C184 0.032(3) 0.015(2) 0.025(2) -0.0026(18) -0.009(2) 0.0057(18) C185 0.035(3) 0.023(2) 0.026(3) -0.002(2) 0.001(2) 0.005(2) C186 0.036(3) 0.018(2) 0.026(2) -0.0030(19) -0.005(2) 0.005(2) C187 0.055(3) 0.018(2) 0.025(3) -0.003(2) 0.000(2) 0.005(2) C188 0.042(3) 0.025(3) 0.030(3) -0.010(2) -0.008(2) 0.008(2) C189 0.035(3) 0.018(2) 0.029(3) -0.0010(19) -0.001(2) 0.007(2) C190 0.035(3) 0.014(2) 0.037(3) -0.004(2) -0.003(2) -0.002(2) C191 0.039(3) 0.012(2) 0.035(3) -0.0046(19) 0.001(2) 0.006(2) C192 0.039(3) 0.025(3) 0.043(3) -0.011(2) -0.003(2) 0.004(2) C193 0.040(3) 0.030(3) 0.046(3) -0.009(2) -0.008(3) 0.003(2) C194 0.027(3) 0.031(3) 0.063(4) -0.012(3) -0.002(3) 0.003(2) C195 0.036(3) 0.029(3) 0.042(3) -0.013(2) 0.000(2) 0.000(2) C196 0.038(3) 0.013(2) 0.036(3) -0.0033(19) -0.004(2) 0.0016(19) C197 0.056(4) 0.050(4) 0.028(3) -0.002(3) 0.006(3) 0.005(3) C198 0.057(4) 0.034(3) 0.040(3) -0.001(3) 0.007(3) -0.007(3) C199 0.063(4) 0.038(3) 0.038(3) 0.009(3) -0.003(3) 0.003(3) C200 0.061(4) 0.051(4) 0.038(3) -0.010(3) -0.020(3) 0.021(3) C201 0.059(4) 0.055(4) 0.039(3) -0.012(3) -0.006(3) 0.003(3) C202 0.075(5) 0.053(4) 0.038(3) -0.014(3) -0.002(3) -0.011(3) C203 0.065(4) 0.049(4) 0.033(3) -0.004(3) -0.015(3) -0.008(3) C204 0.097(6) 0.033(3) 0.058(4) -0.018(3) -0.027(4) 0.025(3) C205 0.073(5) 0.037(3) 0.055(4) -0.015(3) 0.002(4) -0.010(3) C206 0.044(4) 0.075(5) 0.057(4) -0.018(4) -0.009(3) 0.015(3) C207 0.050(4) 0.090(6) 0.041(4) 0.000(4) 0.005(3) 0.011(4) C208 0.041(3) 0.058(4) 0.053(4) -0.004(3) 0.001(3) 0.004(3) C1_1 0.059(5) 0.053(4) 0.100(7) -0.003(4) 0.020(5) -0.031(4) C2_1 0.057(4) 0.050(4) 0.067(5) -0.008(3) -0.008(4) -0.015(3) C3_1 0.032(3) 0.084(6) 0.091(6) -0.024(5) -0.012(4) 0.002(4) C4_1 0.035(4) 0.068(5) 0.115(8) -0.033(5) -0.023(4) 0.005(3) C5_1 0.034(4) 0.088(7) 0.141(10) -0.058(7) 0.035(5) -0.026(4) C6_1 0.043(4) 0.072(5) 0.084(6) -0.008(4) 0.031(4) -0.027(4) C7_1 0.087(7) 0.074(6) 0.076(6) 0.022(5) 0.044(5) -0.020(5) C8_1 0.088(7) 0.077(6) 0.094(7) 0.070(6) 0.003(5) -0.018(5) C9_1 0.062(5) 0.016(3) 0.122(7) 0.028(4) -0.007(5) -0.015(3) C10_1 0.114(8) 0.015(3) 0.107(8) -0.003(4) 0.007(6) 0.001(4) C11_1 0.073(5) 0.024(3) 0.127(8) -0.026(4) 0.016(5) 0.004(3) C12_1 0.078(5) 0.032(3) 0.087(6) -0.034(4) -0.021(4) 0.002(3) C13_1 0.066(5) 0.075(5) 0.060(5) -0.032(4) -0.012(4) -0.002(4) C14_1 0.077(5) 0.065(5) 0.050(4) -0.008(4) -0.036(4) -0.010(4) C15_1 0.082(6) 0.102(7) 0.035(4) 0.002(4) -0.022(4) 0.014(5) C16_1 0.072(5) 0.089(6) 0.062(5) -0.011(5) -0.044(5) 0.040(5) C17_1 0.066(6) 0.079(6) 0.108(8) -0.019(6) -0.038(6) 0.032(5) C18_1 0.063(5) 0.045(4) 0.100(7) -0.019(4) -0.007(4) 0.032(4) C19_1 0.055(5) 0.102(8) 0.107(8) -0.054(7) 0.027(5) 0.007(5) C20_1 0.046(4) 0.102(7) 0.060(5) -0.013(5) 0.026(4) 0.008(4) C21_1 0.086(6) 0.063(5) 0.047(4) 0.007(3) 0.038(4) -0.011(4) C22_1 0.093(6) 0.093(6) 0.017(3) 0.009(3) 0.011(3) -0.004(5) C23_1 0.085(6) 0.112(7) 0.030(3) 0.038(4) -0.024(4) -0.023(5) C24_1 0.083(6) 0.052(4) 0.068(5) 0.044(4) -0.015(4) 0.000(4) C25_1 0.115(9) 0.064(6) 0.094(7) 0.039(6) -0.016(7) 0.038(6) C26_1 0.068(6) 0.029(4) 0.171(12) 0.019(5) -0.005(7) 0.028(4) C27_1 0.068(6) 0.060(5) 0.126(9) -0.020(6) 0.004(6) 0.042(5) C28_1 0.085(7) 0.050(5) 0.135(10) -0.049(6) 0.035(7) 0.019(4) C29_1 0.058(5) 0.053(4) 0.056(4) -0.030(3) 0.014(4) 0.004(3) C30_1 0.082(6) 0.080(6) 0.051(4) -0.050(4) 0.013(4) -0.010(5) C31_1 0.082(6) 0.103(7) 0.021(3) -0.002(3) 0.007(3) 0.003(5) C32_1 0.101(7) 0.114(8) 0.030(4) 0.029(4) -0.014(4) -0.004(6) C33_1 0.120(8) 0.061(5) 0.031(3) 0.022(3) -0.014(4) 0.022(5) C34_1 0.124(9) 0.069(6) 0.085(7) 0.036(6) -0.018(6) 0.046(6) C35_1 0.104(7) 0.034(4) 0.085(7) 0.011(4) -0.009(6) 0.027(4) C36_1 0.102(8) 0.068(6) 0.099(7) -0.014(5) -0.009(6) 0.067(6) C37_1 0.077(6) 0.048(4) 0.100(7) -0.042(5) 0.001(5) 0.025(4) C38_1 0.070(5) 0.050(4) 0.043(3) -0.020(3) 0.020(3) 0.012(3) C39_1 0.079(5) 0.096(6) 0.028(3) -0.028(4) 0.015(3) -0.025(5) C40_1 0.095(6) 0.062(5) 0.045(4) -0.032(4) -0.008(4) -0.019(4) C41_1 0.062(4) 0.048(4) 0.063(4) -0.005(3) -0.033(4) -0.009(3) C42_1 0.071(5) 0.094(7) 0.054(4) 0.011(4) -0.031(4) -0.007(5) C43_1 0.049(5) 0.083(6) 0.114(8) 0.021(6) -0.039(5) 0.025(4) C44_1 0.027(4) 0.070(6) 0.150(10) -0.004(6) -0.018(5) 0.002(3) C45_1 0.036(4) 0.054(4) 0.097(6) -0.008(4) -0.003(4) 0.020(3) C46_1 0.050(5) 0.121(9) 0.110(9) -0.027(7) 0.045(6) 0.008(5) C47_1 0.063(5) 0.140(9) 0.042(4) -0.017(5) 0.027(4) 0.020(6) C48_1 0.134(9) 0.060(5) 0.032(3) 0.002(3) 0.049(5) -0.023(5) C49_1 0.128(10) 0.106(9) 0.088(7) 0.062(7) 0.050(7) -0.023(8) C50_1 0.122(8) 0.053(5) 0.055(5) 0.044(4) 0.020(5) 0.002(5) C51_1 0.114(8) 0.019(3) 0.100(7) 0.028(4) 0.006(6) -0.017(4) C52_1 0.186(13) 0.011(3) 0.092(7) 0.006(3) 0.023(8) 0.020(5) C53_1 0.141(9) 0.015(3) 0.078(6) -0.025(3) 0.015(6) -0.003(4) C54_1 0.084(5) 0.023(3) 0.085(6) -0.018(3) -0.025(5) 0.002(3) C55_1 0.087(6) 0.033(4) 0.085(6) -0.003(4) -0.014(5) -0.034(4) C56_1 0.035(3) 0.055(4) 0.085(5) -0.016(4) -0.011(3) -0.013(3) C57_1 0.026(3) 0.089(6) 0.086(6) -0.019(5) -0.001(3) -0.010(3) C58_1 0.047(4) 0.090(7) 0.113(8) -0.031(6) 0.039(5) -0.038(5) C59_1 0.082(6) 0.062(5) 0.067(5) 0.010(4) 0.017(5) -0.039(5) C60_1 0.096(7) 0.054(5) 0.077(6) 0.013(4) 0.002(5) -0.042(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 Si1 C153 1.850(7) . ? Si1 C155 1.861(8) . ? Si1 C154 1.881(7) . ? Si1 C143 1.910(7) . ? Si2 C157 1.827(7) . ? Si2 C158 1.869(8) . ? Si2 C156 1.873(7) . ? Si2 C128 1.914(6) . ? Si3 C160 1.840(9) . ? Si3 C161 1.850(8) . ? Si3 C159 1.875(8) . ? Si3 C129 1.884(6) . ? Si4 C164 1.858(9) . ? Si4 C163 1.870(9) . ? Si4 C162 1.879(7) . ? Si4 C142 1.900(6) . ? C121 C132 1.344(8) . ? C121 C122 1.433(8) . ? C121 C124 1.448(8) . ? C122 C139 1.356(8) . ? C122 C123 1.468(7) . ? C123 C146 1.347(7) . ? C123 C124 1.449(8) . ? C124 C125 1.342(8) . ? C125 C126 1.477(8) . ? C125 C152 1.482(7) . ? C126 C127 1.400(8) . ? C126 C131 1.431(8) . ? C127 C128 1.388(8) . ? C127 H127 0.9500 . ? C128 C129 1.425(9) . ? C129 C130 1.386(9) . ? C130 C131 1.395(8) . ? C130 H130 0.9500 . ? C131 C132 1.499(8) . ? C132 C133 1.467(8) . ? C133 C134 1.394(8) . ? C133 C138 1.461(9) . ? C134 C135 1.378(9) . ? C134 H134 0.9500 . ? C135 C136 1.357(10) . ? C135 H13D 0.9500 . ? C136 C137 1.378(10) . ? C136 H136 0.9500 . ? C137 C138 1.410(8) . ? C137 H137 0.9500 . ? C138 C139 1.448(8) . ? C139 C140 1.501(8) . ? C140 C141 1.390(8) . ? C140 C145 1.438(8) . ? C141 C142 1.389(9) . ? C141 H141 0.9500 . ? C142 C143 1.406(10) . ? C143 C144 1.397(8) . ? C144 C145 1.395(8) . ? C144 H144 0.9500 . ? C145 C146 1.470(7) . ? C146 C147 1.489(7) . ? C147 C148 1.380(8) . ? C147 C152 1.441(8) . ? C148 C149 1.384(8) . ? C148 H148 0.9500 . ? C149 C150 1.389(9) . ? C149 H149 0.9500 . ? C150 C151 1.352(9) . ? C150 H150 0.9500 . ? C151 C152 1.424(8) . ? C151 H15B 0.9500 . ? C153 H53A 0.9800 . ? C153 H53B 0.9800 . ? C153 H53C 0.9800 . ? C154 H54A 0.9800 . ? C154 H54B 0.9800 . ? C154 H54C 0.9800 . ? C155 H55A 0.9800 . ? C155 H55B 0.9800 . ? C155 H55C 0.9800 . ? C156 H56A 0.9800 . ? C156 H56B 0.9800 . ? C156 H56C 0.9800 . ? C157 H57G 0.9800 . ? C157 H57H 0.9800 . ? C157 H57I 0.9800 . ? C158 H58G 0.9800 . ? C158 H58H 0.9800 . ? C158 H58I 0.9800 . ? C159 H59G 0.9800 . ? C159 H59H 0.9800 . ? C159 H59I 0.9800 . ? C160 H60J 0.9800 . ? C160 H60K 0.9800 . ? C160 H60L 0.9800 . ? C161 H61J 0.9800 . ? C161 H61K 0.9800 . ? C161 H61L 0.9800 . ? C162 H62D 0.9800 . ? C162 H62E 0.9800 . ? C162 H62F 0.9800 . ? C163 H63D 0.9800 . ? C163 H63E 0.9800 . ? C163 H63F 0.9800 . ? C164 H64D 0.9800 . ? C164 H64E 0.9800 . ? C164 H64F 0.9800 . ? Si5 C197 1.852(6) . ? Si5 C198 1.871(6) . ? Si5 C199 1.879(6) . ? Si5 C186 1.897(6) . ? Si6 C200 1.860(6) . ? Si6 C202 1.861(7) . ? Si6 C201 1.862(7) . ? Si6 C187 1.894(5) . ? Si7 C205 1.826(7) . ? Si7 C204 1.856(7) . ? Si7 C203 1.857(6) . ? Si7 C173 1.891(6) . ? Si8 C207 1.849(7) . ? Si8 C206 1.873(8) . ? Si8 C208 1.887(7) . ? Si8 C172 1.891(6) . ? C165 C176 1.370(7) . ? C165 C166 1.440(7) . ? C165 C168 1.452(7) . ? C166 C183 1.350(7) . ? C166 C167 1.465(7) . ? C167 C190 1.346(8) . ? C167 C168 1.462(8) . ? C168 C169 1.325(8) . ? C169 C170 1.473(8) . ? C169 C196 1.501(8) . ? C170 C171 1.382(8) . ? C170 C175 1.450(8) . ? C171 C172 1.420(8) . ? C171 H171 0.9500 . ? C172 C173 1.424(8) . ? C173 C174 1.378(8) . ? C174 C175 1.414(7) . ? C174 H174 0.9500 . ? C175 C176 1.470(8) . ? C176 C177 1.472(7) . ? C177 C178 1.384(8) . ? C177 C182 1.461(7) . ? C178 C179 1.381(8) . ? C178 H178 0.9500 . ? C179 C180 1.375(9) . ? C179 H179 0.9500 . ? C180 C181 1.372(8) . ? C180 H180 0.9500 . ? C181 C182 1.408(7) . ? C181 H181 0.9500 . ? C182 C183 1.483(7) . ? C183 C184 1.493(7) . ? C184 C185 1.401(7) . ? C184 C189 1.429(7) . ? C185 C186 1.400(7) . ? C185 H185 0.9500 . ? C186 C187 1.410(8) . ? C187 C188 1.406(8) . ? C188 C189 1.400(8) . ? C188 H188 0.9500 . ? C189 C190 1.478(8) . ? C190 C191 1.472(8) . ? C191 C192 1.400(8) . ? C191 C196 1.459(8) . ? C192 C193 1.352(9) . ? C192 H192 0.9500 . ? C193 C194 1.380(9) . ? C193 H193 0.9500 . ? C194 C195 1.379(9) . ? C194 H194 0.9500 . ? C195 C196 1.386(8) . ? C195 H195 0.9500 . ? C197 H97J 0.9800 . ? C197 H97K 0.9800 . ? C197 H97L 0.9800 . ? C198 H98M 0.9800 . ? C198 H98N 0.9800 . ? C198 H98O 0.9800 . ? C199 H99M 0.9800 . ? C199 H99N 0.9800 . ? C199 H99O 0.9800 . ? C200 H20S 0.9800 . ? C200 H20T 0.9800 . ? C200 H20U 0.9800 . ? C201 H21P 0.9800 . ? C201 H21Q 0.9800 . ? C201 H21R 0.9800 . ? C202 H22P 0.9800 . ? C202 H22Q 0.9800 . ? C202 H22R 0.9800 . ? C203 H23P 0.9800 . ? C203 H23Q 0.9800 . ? C203 H23R 0.9800 . ? C204 H24V 0.9800 . ? C204 H24W 0.9800 . ? C204 H24X 0.9800 . ? C205 H25S 0.9800 . ? C205 H25T 0.9800 . ? C205 H25U 0.9800 . ? C206 H26M 0.9800 . ? C206 H26N 0.9800 . ? C206 H26O 0.9800 . ? C207 H27S 0.9800 . ? C207 H27T 0.9800 . ? C207 H27U 0.9800 . ? C208 H28V 0.9800 . ? C208 H28W 0.9800 . ? C208 H28X 0.9800 . ? C1_1 C2_1 1.354(12) . ? C1_1 C9_1 1.404(12) . ? C1_1 C6_1 1.427(12) . ? C2_1 C3_1 1.456(12) . ? C2_1 C12_1 1.499(12) . ? C3_1 C4_1 1.372(12) . ? C3_1 C14_1 1.470(13) . ? C4_1 C17_1 1.404(14) . ? C4_1 C5_1 1.514(16) . ? C5_1 C6_1 1.333(15) . ? C5_1 C19_1 1.470(13) . ? C6_1 C7_1 1.446(14) . ? C7_1 C8_1 1.379(14) . ? C7_1 C21_1 1.386(13) . ? C8_1 C24_1 1.338(13) . ? C8_1 C9_1 1.554(15) . ? C9_1 C10_1 1.296(13) . ? C10_1 C11_1 1.447(14) . ? C10_1 C26_1 1.498(15) . ? C11_1 C12_1 1.340(12) . ? C11_1 C28_1 1.434(13) . ? C12_1 C13_1 1.467(13) . ? C13_1 C30_1 1.365(12) . ? C13_1 C14_1 1.457(12) . ? C14_1 C15_1 1.365(13) . ? C15_1 C32_1 1.398(14) . ? C15_1 C16_1 1.423(13) . ? C16_1 C17_1 1.346(15) . ? C16_1 C34_1 1.561(16) . ? C17_1 C18_1 1.503(13) . ? C18_1 C36_1 1.326(15) . ? C18_1 C19_1 1.423(15) . ? C19_1 C20_1 1.318(14) . ? C20_1 C38_1 1.490(12) . ? C20_1 C21_1 1.494(13) . ? C21_1 C22_1 1.407(13) . ? C22_1 C23_1 1.442(14) . ? C22_1 C39_1 1.450(13) . ? C23_1 C42_1 1.457(13) . ? C23_1 C24_1 1.464(13) . ? C24_1 C25_1 1.492(15) . ? C25_1 C26_1 1.273(16) . ? C25_1 C43_1 1.562(16) . ? C26_1 C27_1 1.461(17) . ? C27_1 C45_1 1.350(14) . ? C27_1 C28_1 1.437(16) . ? C28_1 C29_1 1.418(15) . ? C29_1 C30_1 1.379(12) . ? C29_1 C47_1 1.489(14) . ? C30_1 C31_1 1.455(13) . ? C31_1 C32_1 1.414(14) . ? C31_1 C48_1 1.455(14) . ? C32_1 C33_1 1.385(14) . ? C33_1 C50_1 1.350(14) . ? C33_1 C34_1 1.440(15) . ? C34_1 C35_1 1.293(14) . ? C35_1 C36_1 1.399(15) . ? C35_1 C52_1 1.479(17) . ? C36_1 C37_1 1.420(14) . ? C37_1 C38_1 1.447(13) . ? C37_1 C53_1 1.454(14) . ? C38_1 C39_1 1.429(12) . ? C39_1 C40_1 1.370(12) . ? C40_1 C54_1 1.426(12) . ? C40_1 C41_1 1.482(12) . ? C41_1 C42_1 1.396(12) . ? C41_1 C56_1 1.476(12) . ? C42_1 C43_1 1.415(14) . ? C43_1 C44_1 1.336(15) . ? C44_1 C57_1 1.390(13) . ? C44_1 C45_1 1.569(15) . ? C45_1 C46_1 1.400(15) . ? C46_1 C47_1 1.332(15) . ? C46_1 C58_1 1.485(14) . ? C47_1 C48_1 1.481(14) . ? C48_1 C49_1 1.408(15) . ? C49_1 C50_1 1.306(15) . ? C49_1 C59_1 1.497(16) . ? C50_1 C51_1 1.565(14) . ? C51_1 C52_1 1.272(15) . ? C51_1 C60_1 1.416(14) . ? C52_1 C53_1 1.473(14) . ? C53_1 C54_1 1.362(13) . ? C54_1 C55_1 1.528(13) . ? C55_1 C60_1 1.365(13) . ? C55_1 C56_1 1.467(12) . ? C56_1 C57_1 1.363(11) . ? C57_1 C58_1 1.506(14) . ? C58_1 C59_1 1.403(14) . ? C59_1 C60_1 1.447(14) . ? C1_2 C9_2 1.3748 . ? C1_2 C2_2 1.3748 . ? C1_2 C6_2 1.4105 . ? C2_2 C3_2 1.4452 . ? C2_2 C12_2 1.4984 . ? C3_2 C4_2 1.3756 . ? C3_2 C14_2 1.4611 . ? C4_2 C17_2 1.3929 . ? C4_2 C5_2 1.5143 . ? C5_2 C6_2 1.3479 . ? C5_2 C19_2 1.4780 . ? C6_2 C7_2 1.4816 . ? C7_2 C21_2 1.3402 . ? C7_2 C8_2 1.4137 . ? C8_2 C24_2 1.3454 . ? C8_2 C9_2 1.5502 . ? C9_2 C10_2 1.2957 . ? C10_2 C11_2 1.4549 . ? C10_2 C26_2 1.4897 . ? C11_2 C12_2 1.3387 . ? C11_2 C28_2 1.4355 . ? C12_2 C13_2 1.4584 . ? C13_2 C30_2 1.3741 . ? C13_2 C14_2 1.4400 . ? C14_2 C15_2 1.3718 . ? C15_2 C32_2 1.4166 . ? C15_2 C16_2 1.4185 . ? C16_2 C17_2 1.3365 . ? C16_2 C34_2 1.5559 . ? C17_2 C18_2 1.5017 . ? C18_2 C36_2 1.3370 . ? C18_2 C19_2 1.4096 . ? C19_2 C20_2 1.3434 . ? C20_2 C21_2 1.4769 . ? C20_2 C38_2 1.4907 . ? C21_2 C22_2 1.4149 . ? C22_2 C23_2 1.4321 . ? C22_2 C39_2 1.4575 . ? C23_2 C42_2 1.4504 . ? C23_2 C24_2 1.4739 . ? C24_2 C25_2 1.4954 . ? C25_2 C26_2 1.2968 . ? C25_2 C43_2 1.5770 . ? C26_2 C27_2 1.4474 . ? C27_2 C45_2 1.3430 . ? C27_2 C28_2 1.4261 . ? C28_2 C29_2 1.4368 . ? C29_2 C30_2 1.3756 . ? C29_2 C47_2 1.4905 . ? C30_2 C31_2 1.4626 . ? C31_2 C32_2 1.3988 . ? C31_2 C48_2 1.4431 . ? C32_2 C33_2 1.3827 . ? C33_2 C50_2 1.3489 . ? C33_2 C34_2 1.4442 . ? C34_2 C35_2 1.3028 . ? C35_2 C36_2 1.3886 . ? C35_2 C52_2 1.4753 . ? C36_2 C37_2 1.4094 . ? C37_2 C53_2 1.4496 . ? C37_2 C38_2 1.4706 . ? C38_2 C39_2 1.4096 . ? C39_2 C40_2 1.3657 . ? C40_2 C54_2 1.4180 . ? C40_2 C41_2 1.4891 . ? C41_2 C42_2 1.3961 . ? C41_2 C56_2 1.4754 . ? C42_2 C43_2 1.4283 . ? C43_2 C44_2 1.3178 . ? C44_2 C57_2 1.3939 . ? C44_2 C45_2 1.5680 . ? C45_2 C46_2 1.3861 . ? C46_2 C47_2 1.3337 . ? C46_2 C58_2 1.4784 . ? C47_2 C48_2 1.4841 . ? C48_2 C49_2 1.4072 . ? C49_2 C50_2 1.3223 . ? C49_2 C59_2 1.4900 . ? C50_2 C51_2 1.5632 . ? C51_2 C52_2 1.2798 . ? C51_2 C60_2 1.4160 . ? C52_2 C53_2 1.4609 . ? C53_2 C54_2 1.3789 . ? C54_2 C55_2 1.5312 . ? C55_2 C60_2 1.3657 . ? C55_2 C56_2 1.4699 . ? C56_2 C57_2 1.3604 . ? C57_2 C58_2 1.5029 . ? C58_2 C59_2 1.4242 . ? C59_2 C60_2 1.4346 . ? C1_3 C9_3 1.3748 . ? C1_3 C2_3 1.3749 . ? C1_3 C6_3 1.4105 . ? C2_3 C3_3 1.4452 . ? C2_3 C12_3 1.4984 . ? C3_3 C4_3 1.3756 . ? C3_3 C14_3 1.4611 . ? C4_3 C17_3 1.3929 . ? C4_3 C5_3 1.5143 . ? C5_3 C6_3 1.3479 . ? C5_3 C19_3 1.4780 . ? C6_3 C7_3 1.4816 . ? C7_3 C21_3 1.3402 . ? C7_3 C8_3 1.4137 . ? C8_3 C24_3 1.3455 . ? C8_3 C9_3 1.5503 . ? C9_3 C10_3 1.2957 . ? C10_3 C11_3 1.4549 . ? C10_3 C26_3 1.4897 . ? C11_3 C12_3 1.3387 . ? C11_3 C28_3 1.4355 . ? C12_3 C13_3 1.4585 . ? C13_3 C30_3 1.3741 . ? C13_3 C14_3 1.4400 . ? C14_3 C15_3 1.3718 . ? C15_3 C32_3 1.4166 . ? C15_3 C16_3 1.4184 . ? C16_3 C17_3 1.3365 . ? C16_3 C34_3 1.5559 . ? C17_3 C18_3 1.5017 . ? C18_3 C36_3 1.3369 . ? C18_3 C19_3 1.4096 . ? C19_3 C20_3 1.3434 . ? C20_3 C21_3 1.4769 . ? C20_3 C38_3 1.4907 . ? C21_3 C22_3 1.4148 . ? C22_3 C23_3 1.4321 . ? C22_3 C39_3 1.4575 . ? C23_3 C42_3 1.4504 . ? C23_3 C24_3 1.4739 . ? C24_3 C25_3 1.4954 . ? C25_3 C26_3 1.2968 . ? C25_3 C43_3 1.5770 . ? C26_3 C27_3 1.4474 . ? C27_3 C45_3 1.3430 . ? C27_3 C28_3 1.4262 . ? C28_3 C29_3 1.4368 . ? C29_3 C30_3 1.3757 . ? C29_3 C47_3 1.4905 . ? C30_3 C31_3 1.4626 . ? C31_3 C32_3 1.3988 . ? C31_3 C48_3 1.4432 . ? C32_3 C33_3 1.3827 . ? C33_3 C50_3 1.3489 . ? C33_3 C34_3 1.4442 . ? C34_3 C35_3 1.3029 . ? C35_3 C36_3 1.3886 . ? C35_3 C52_3 1.4753 . ? C36_3 C37_3 1.4095 . ? C37_3 C53_3 1.4496 . ? C37_3 C38_3 1.4706 . ? C38_3 C39_3 1.4097 . ? C39_3 C40_3 1.3657 . ? C40_3 C54_3 1.4180 . ? C40_3 C41_3 1.4890 . ? C41_3 C42_3 1.3961 . ? C41_3 C56_3 1.4754 . ? C42_3 C43_3 1.4282 . ? C43_3 C44_3 1.3178 . ? C44_3 C57_3 1.3939 . ? C44_3 C45_3 1.5680 . ? C45_3 C46_3 1.3860 . ? C46_3 C47_3 1.3337 . ? C46_3 C58_3 1.4784 . ? C47_3 C48_3 1.4841 . ? C48_3 C49_3 1.4072 . ? C49_3 C50_3 1.3223 . ? C49_3 C59_3 1.4900 . ? C50_3 C51_3 1.5632 . ? C51_3 C52_3 1.2798 . ? C51_3 C60_3 1.4160 . ? C52_3 C53_3 1.4610 . ? C53_3 C54_3 1.3789 . ? C54_3 C55_3 1.5312 . ? C55_3 C60_3 1.3657 . ? C55_3 C56_3 1.4699 . ? C56_3 C57_3 1.3604 . ? C57_3 C58_3 1.5030 . ? C58_3 C59_3 1.4243 . ? C59_3 C60_3 1.4346 . ? C209 C210 1.5076 . ? C209 H20A 0.9800 . ? C209 H20B 0.9800 . ? C209 H20C 0.9800 . ? C210 C215 1.4018 . ? C210 C211 1.4019 . ? C211 C212 1.3970 . ? C211 H211 0.9500 . ? C212 C213 1.3960 . ? C212 H212 0.9500 . ? C213 C214 1.3964 . ? C213 H213 0.9500 . ? C214 C215 1.3964 . ? C214 H214 0.9500 . ? C215 H215 0.9500 . ? C216 C217 1.3900 . ? C216 C221 1.3900 . ? C216 H216 0.9500 . ? C217 C218 1.3900 . ? C217 H217 0.9500 . ? C218 C219 1.3900 . ? C218 H218 0.9500 . ? C219 C220 1.3900 . ? C219 H219 0.9500 . ? C220 C221 1.3900 . ? C220 H220 0.9500 . ? C221 H221 0.9500 . ? C222 C223 1.3900 . ? C222 C227 1.3900 . ? C222 H222 0.9500 . ? C223 C224 1.3900 . ? C223 H223 0.9500 . ? C224 C225 1.3900 . ? C224 H224 0.9500 . ? C225 C226 1.3900 . ? C225 H225 0.9500 . ? C226 C227 1.3900 . ? C226 H226 0.9500 . ? C227 H227 0.9500 . ? C228 C229 1.5072 . ? C228 H22I 0.9800 . ? C228 H22J 0.9800 . ? C228 H22K 0.9800 . ? C229 C234 1.4021 . ? C229 C230 1.4022 . ? C230 C231 1.3967 . ? C230 H230 0.9500 . ? C231 C232 1.3963 . ? C231 H231 0.9500 . ? C232 C233 1.3966 . ? C232 H232 0.9500 . ? C233 C234 1.3964 . ? C233 H233 0.9500 . ? C234 H234 0.9500 . ? 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 C153 Si1 C155 105.8(4) . . ? C153 Si1 C154 111.2(3) . . ? C155 Si1 C154 108.4(4) . . ? C153 Si1 C143 113.5(3) . . ? C155 Si1 C143 107.2(3) . . ? C154 Si1 C143 110.5(3) . . ? C157 Si2 C158 105.1(4) . . ? C157 Si2 C156 113.7(3) . . ? C158 Si2 C156 104.7(4) . . ? C157 Si2 C128 112.9(3) . . ? C158 Si2 C128 109.1(3) . . ? C156 Si2 C128 110.8(3) . . ? C160 Si3 C161 108.8(5) . . ? C160 Si3 C159 105.1(4) . . ? C161 Si3 C159 111.3(4) . . ? C160 Si3 C129 107.9(3) . . ? C161 Si3 C129 109.1(3) . . ? C159 Si3 C129 114.4(3) . . ? C164 Si4 C163 106.4(5) . . ? C164 Si4 C162 111.4(4) . . ? C163 Si4 C162 109.1(4) . . ? C164 Si4 C142 112.2(4) . . ? C163 Si4 C142 108.1(3) . . ? C162 Si4 C142 109.5(3) . . ? C132 C121 C122 120.6(5) . . ? C132 C121 C124 122.2(5) . . ? C122 C121 C124 91.6(4) . . ? C139 C122 C121 122.1(5) . . ? C139 C122 C123 122.6(5) . . ? C121 C122 C123 89.1(4) . . ? C146 C123 C124 122.3(5) . . ? C146 C123 C122 121.4(5) . . ? C124 C123 C122 90.1(4) . . ? C125 C124 C121 123.0(5) . . ? C125 C124 C123 122.9(5) . . ? C121 C124 C123 89.2(4) . . ? C124 C125 C126 114.2(5) . . ? C124 C125 C152 113.3(5) . . ? C126 C125 C152 127.8(5) . . ? C127 C126 C131 116.7(5) . . ? C127 C126 C125 123.3(5) . . ? C131 C126 C125 119.9(5) . . ? C128 C127 C126 124.7(6) . . ? C128 C127 H127 117.6 . . ? C126 C127 H127 117.6 . . ? C127 C128 C129 118.5(6) . . ? C127 C128 Si2 113.9(5) . . ? C129 C128 Si2 127.5(4) . . ? C130 C129 C128 116.8(5) . . ? C130 C129 Si3 114.2(5) . . ? C128 C129 Si3 128.8(5) . . ? C129 C130 C131 125.3(6) . . ? C129 C130 H130 117.4 . . ? C131 C130 H130 117.4 . . ? C130 C131 C126 117.8(5) . . ? C130 C131 C132 122.8(5) . . ? C126 C131 C132 119.1(5) . . ? C121 C132 C133 115.6(5) . . ? C121 C132 C131 114.2(5) . . ? C133 C132 C131 127.7(5) . . ? C134 C133 C138 118.5(5) . . ? C134 C133 C132 124.3(6) . . ? C138 C133 C132 117.1(5) . . ? C135 C134 C133 122.1(6) . . ? C135 C134 H134 118.9 . . ? C133 C134 H134 118.9 . . ? C136 C135 C134 119.3(6) . . ? C136 C135 H13D 120.4 . . ? C134 C135 H13D 120.4 . . ? C135 C136 C137 122.2(6) . . ? C135 C136 H136 118.9 . . ? C137 C136 H136 118.9 . . ? C136 C137 C138 120.9(7) . . ? C136 C137 H137 119.5 . . ? C138 C137 H137 119.5 . . ? C137 C138 C139 124.0(6) . . ? C137 C138 C133 116.9(5) . . ? C139 C138 C133 119.2(5) . . ? C122 C139 C138 115.4(5) . . ? C122 C139 C140 111.3(5) . . ? C138 C139 C140 130.4(5) . . ? C141 C140 C145 117.8(5) . . ? C141 C140 C139 122.0(5) . . ? C145 C140 C139 120.3(5) . . ? C142 C141 C140 124.6(6) . . ? C142 C141 H141 117.7 . . ? C140 C141 H141 117.7 . . ? C141 C142 C143 117.5(5) . . ? C141 C142 Si4 114.0(5) . . ? C143 C142 Si4 128.4(5) . . ? C144 C143 C142 119.1(5) . . ? C144 C143 Si1 111.6(5) . . ? C142 C143 Si1 129.4(4) . . ? C145 C144 C143 123.6(5) . . ? C145 C144 H144 118.2 . . ? C143 C144 H144 118.2 . . ? C144 C145 C140 117.4(5) . . ? C144 C145 C146 123.9(5) . . ? C140 C145 C146 118.7(5) . . ? C123 C146 C145 113.9(5) . . ? C123 C146 C147 114.1(5) . . ? C145 C146 C147 129.6(4) . . ? C148 C147 C152 117.9(5) . . ? C148 C147 C146 123.4(5) . . ? C152 C147 C146 118.7(4) . . ? C147 C148 C149 123.4(6) . . ? C147 C148 H148 118.3 . . ? C149 C148 H148 118.3 . . ? C148 C149 C150 118.6(5) . . ? C148 C149 H149 120.7 . . ? C150 C149 H149 120.7 . . ? C151 C150 C149 120.5(6) . . ? C151 C150 H150 119.8 . . ? C149 C150 H150 119.8 . . ? C150 C151 C152 122.4(6) . . ? C150 C151 H15B 118.8 . . ? C152 C151 H15B 118.8 . . ? C151 C152 C147 117.2(5) . . ? C151 C152 C125 122.8(5) . . ? C147 C152 C125 120.0(5) . . ? Si1 C153 H53A 109.5 . . ? Si1 C153 H53B 109.5 . . ? H53A C153 H53B 109.5 . . ? Si1 C153 H53C 109.5 . . ? H53A C153 H53C 109.5 . . ? H53B C153 H53C 109.5 . . ? Si1 C154 H54A 109.5 . . ? Si1 C154 H54B 109.5 . . ? H54A C154 H54B 109.5 . . ? Si1 C154 H54C 109.5 . . ? H54A C154 H54C 109.5 . . ? H54B C154 H54C 109.5 . . ? Si1 C155 H55A 109.5 . . ? Si1 C155 H55B 109.5 . . ? H55A C155 H55B 109.5 . . ? Si1 C155 H55C 109.5 . . ? H55A C155 H55C 109.5 . . ? H55B C155 H55C 109.5 . . ? Si2 C156 H56A 109.5 . . ? Si2 C156 H56B 109.5 . . ? H56A C156 H56B 109.5 . . ? Si2 C156 H56C 109.5 . . ? H56A C156 H56C 109.5 . . ? H56B C156 H56C 109.5 . . ? Si2 C157 H57G 109.5 . . ? Si2 C157 H57H 109.5 . . ? H57G C157 H57H 109.5 . . ? Si2 C157 H57I 109.5 . . ? H57G C157 H57I 109.5 . . ? H57H C157 H57I 109.5 . . ? Si2 C158 H58G 109.5 . . ? Si2 C158 H58H 109.5 . . ? H58G C158 H58H 109.5 . . ? Si2 C158 H58I 109.5 . . ? H58G C158 H58I 109.5 . . ? H58H C158 H58I 109.5 . . ? Si3 C159 H59G 109.5 . . ? Si3 C159 H59H 109.5 . . ? H59G C159 H59H 109.5 . . ? Si3 C159 H59I 109.5 . . ? H59G C159 H59I 109.5 . . ? H59H C159 H59I 109.5 . . ? Si3 C160 H60J 109.5 . . ? Si3 C160 H60K 109.5 . . ? H60J C160 H60K 109.5 . . ? Si3 C160 H60L 109.5 . . ? H60J C160 H60L 109.5 . . ? H60K C160 H60L 109.5 . . ? Si3 C161 H61J 109.5 . . ? Si3 C161 H61K 109.5 . . ? H61J C161 H61K 109.5 . . ? Si3 C161 H61L 109.5 . . ? H61J C161 H61L 109.5 . . ? H61K C161 H61L 109.5 . . ? Si4 C162 H62D 109.5 . . ? Si4 C162 H62E 109.5 . . ? H62D C162 H62E 109.5 . . ? Si4 C162 H62F 109.5 . . ? H62D C162 H62F 109.5 . . ? H62E C162 H62F 109.5 . . ? Si4 C163 H63D 109.5 . . ? Si4 C163 H63E 109.5 . . ? H63D C163 H63E 109.5 . . ? Si4 C163 H63F 109.5 . . ? H63D C163 H63F 109.5 . . ? H63E C163 H63F 109.5 . . ? Si4 C164 H64D 109.5 . . ? Si4 C164 H64E 109.5 . . ? H64D C164 H64E 109.5 . . ? Si4 C164 H64F 109.5 . . ? H64D C164 H64F 109.5 . . ? H64E C164 H64F 109.5 . . ? C197 Si5 C198 107.3(3) . . ? C197 Si5 C199 113.6(3) . . ? C198 Si5 C199 104.4(3) . . ? C197 Si5 C186 111.1(3) . . ? C198 Si5 C186 109.3(3) . . ? C199 Si5 C186 110.8(3) . . ? C200 Si6 C202 108.3(4) . . ? C200 Si6 C201 111.4(3) . . ? C202 Si6 C201 105.0(3) . . ? C200 Si6 C187 109.0(3) . . ? C202 Si6 C187 108.1(3) . . ? C201 Si6 C187 114.8(3) . . ? C205 Si7 C204 107.5(4) . . ? C205 Si7 C203 107.4(3) . . ? C204 Si7 C203 111.9(4) . . ? C205 Si7 C173 108.6(3) . . ? C204 Si7 C173 112.5(3) . . ? C203 Si7 C173 108.8(3) . . ? C207 Si8 C206 112.2(4) . . ? C207 Si8 C208 104.0(4) . . ? C206 Si8 C208 104.6(3) . . ? C207 Si8 C172 111.7(3) . . ? C206 Si8 C172 114.8(3) . . ? C208 Si8 C172 108.7(3) . . ? C176 C165 C166 123.1(5) . . ? C176 C165 C168 121.4(5) . . ? C166 C165 C168 90.4(4) . . ? C183 C166 C165 121.8(4) . . ? C183 C166 C167 122.2(5) . . ? C165 C166 C167 90.5(4) . . ? C190 C167 C168 122.3(5) . . ? C190 C167 C166 121.6(5) . . ? C168 C167 C166 89.0(4) . . ? C169 C168 C165 123.7(5) . . ? C169 C168 C167 122.4(5) . . ? C165 C168 C167 90.2(4) . . ? C168 C169 C170 115.0(5) . . ? C168 C169 C196 114.7(5) . . ? C170 C169 C196 126.1(5) . . ? C171 C170 C175 117.8(5) . . ? C171 C170 C169 123.3(5) . . ? C175 C170 C169 118.8(5) . . ? C170 C171 C172 125.6(5) . . ? C170 C171 H171 117.2 . . ? C172 C171 H171 117.2 . . ? C171 C172 C173 116.1(5) . . ? C171 C172 Si8 113.5(4) . . ? C173 C172 Si8 130.3(4) . . ? C174 C173 C172 119.0(5) . . ? C174 C173 Si7 114.2(4) . . ? C172 C173 Si7 126.7(4) . . ? C173 C174 C175 125.4(5) . . ? C173 C174 H174 117.3 . . ? C175 C174 H174 117.3 . . ? C174 C175 C170 116.1(5) . . ? C174 C175 C176 123.5(5) . . ? C170 C175 C176 120.4(5) . . ? C165 C176 C175 113.8(5) . . ? C165 C176 C177 112.9(5) . . ? C175 C176 C177 129.6(5) . . ? C178 C177 C182 117.1(5) . . ? C178 C177 C176 123.7(5) . . ? C182 C177 C176 119.1(4) . . ? C179 C178 C177 123.5(5) . . ? C179 C178 H178 118.3 . . ? C177 C178 H178 118.3 . . ? C180 C179 C178 118.6(5) . . ? C180 C179 H179 120.7 . . ? C178 C179 H179 120.7 . . ? C181 C180 C179 121.7(5) . . ? C181 C180 H180 119.2 . . ? C179 C180 H180 119.2 . . ? C180 C181 C182 120.8(5) . . ? C180 C181 H181 119.6 . . ? C182 C181 H181 119.6 . . ? C181 C182 C177 118.2(5) . . ? C181 C182 C183 122.6(5) . . ? C177 C182 C183 119.1(4) . . ? C166 C183 C182 114.4(4) . . ? C166 C183 C184 112.4(4) . . ? C182 C183 C184 130.7(4) . . ? C185 C184 C189 117.2(5) . . ? C185 C184 C183 123.2(5) . . ? C189 C184 C183 119.6(5) . . ? C186 C185 C184 124.4(5) . . ? C186 C185 H185 117.8 . . ? C184 C185 H185 117.8 . . ? C185 C186 C187 118.4(5) . . ? C185 C186 Si5 113.2(4) . . ? C187 C186 Si5 128.4(4) . . ? C188 C187 C186 117.5(5) . . ? C188 C187 Si6 113.0(4) . . ? C186 C187 Si6 129.5(4) . . ? C189 C188 C187 124.4(5) . . ? C189 C188 H188 117.8 . . ? C187 C188 H188 117.8 . . ? C188 C189 C184 117.9(5) . . ? C188 C189 C190 122.7(5) . . ? C184 C189 C190 119.3(5) . . ? C167 C190 C191 114.8(5) . . ? C167 C190 C189 113.2(5) . . ? C191 C190 C189 129.5(5) . . ? C192 C191 C196 116.6(5) . . ? C192 C191 C190 124.2(5) . . ? C196 C191 C190 119.2(5) . . ? C193 C192 C191 123.9(6) . . ? C193 C192 H192 118.1 . . ? C191 C192 H192 118.1 . . ? C192 C193 C194 119.4(6) . . ? C192 C193 H193 120.3 . . ? C194 C193 H193 120.3 . . ? C195 C194 C193 119.5(5) . . ? C195 C194 H194 120.2 . . ? C193 C194 H194 120.2 . . ? C194 C195 C196 122.9(6) . . ? C194 C195 H195 118.5 . . ? C196 C195 H195 118.5 . . ? C195 C196 C191 117.3(5) . . ? C195 C196 C169 124.4(5) . . ? C191 C196 C169 118.3(5) . . ? Si5 C197 H97J 109.5 . . ? Si5 C197 H97K 109.5 . . ? H97J C197 H97K 109.5 . . ? Si5 C197 H97L 109.5 . . ? H97J C197 H97L 109.5 . . ? H97K C197 H97L 109.5 . . ? Si5 C198 H98M 109.5 . . ? Si5 C198 H98N 109.5 . . ? H98M C198 H98N 109.5 . . ? Si5 C198 H98O 109.5 . . ? H98M C198 H98O 109.5 . . ? H98N C198 H98O 109.5 . . ? Si5 C199 H99M 109.5 . . ? Si5 C199 H99N 109.5 . . ? H99M C199 H99N 109.5 . . ? Si5 C199 H99O 109.5 . . ? H99M C199 H99O 109.5 . . ? H99N C199 H99O 109.5 . . ? Si6 C200 H20S 109.5 . . ? Si6 C200 H20T 109.5 . . ? H20S C200 H20T 109.5 . . ? Si6 C200 H20U 109.5 . . ? H20S C200 H20U 109.5 . . ? H20T C200 H20U 109.5 . . ? Si6 C201 H21P 109.5 . . ? Si6 C201 H21Q 109.5 . . ? H21P C201 H21Q 109.5 . . ? Si6 C201 H21R 109.5 . . ? H21P C201 H21R 109.5 . . ? H21Q C201 H21R 109.5 . . ? Si6 C202 H22P 109.5 . . ? Si6 C202 H22Q 109.5 . . ? H22P C202 H22Q 109.5 . . ? Si6 C202 H22R 109.5 . . ? H22P C202 H22R 109.5 . . ? H22Q C202 H22R 109.5 . . ? Si7 C203 H23P 109.5 . . ? Si7 C203 H23Q 109.5 . . ? H23P C203 H23Q 109.5 . . ? Si7 C203 H23R 109.5 . . ? H23P C203 H23R 109.5 . . ? H23Q C203 H23R 109.5 . . ? Si7 C204 H24V 109.5 . . ? Si7 C204 H24W 109.5 . . ? H24V C204 H24W 109.5 . . ? Si7 C204 H24X 109.5 . . ? H24V C204 H24X 109.5 . . ? H24W C204 H24X 109.5 . . ? Si7 C205 H25S 109.5 . . ? Si7 C205 H25T 109.5 . . ? H25S C205 H25T 109.5 . . ? Si7 C205 H25U 109.5 . . ? H25S C205 H25U 109.5 . . ? H25T C205 H25U 109.5 . . ? Si8 C206 H26M 109.5 . . ? Si8 C206 H26N 109.5 . . ? H26M C206 H26N 109.5 . . ? Si8 C206 H26O 109.5 . . ? H26M C206 H26O 109.5 . . ? H26N C206 H26O 109.5 . . ? Si8 C207 H27S 109.5 . . ? Si8 C207 H27T 109.5 . . ? H27S C207 H27T 109.5 . . ? Si8 C207 H27U 109.5 . . ? H27S C207 H27U 109.5 . . ? H27T C207 H27U 109.5 . . ? Si8 C208 H28V 109.5 . . ? Si8 C208 H28W 109.5 . . ? H28V C208 H28W 109.5 . . ? Si8 C208 H28X 109.5 . . ? H28V C208 H28X 109.5 . . ? H28W C208 H28X 109.5 . . ? C2_1 C1_1 C9_1 117.5(8) . . ? C2_1 C1_1 C6_1 119.1(9) . . ? C9_1 C1_1 C6_1 111.4(9) . . ? C1_1 C2_1 C3_1 121.9(8) . . ? C1_1 C2_1 C12_1 119.8(8) . . ? C3_1 C2_1 C12_1 107.6(7) . . ? C4_1 C3_1 C2_1 119.7(9) . . ? C4_1 C3_1 C14_1 118.2(9) . . ? C2_1 C3_1 C14_1 107.9(7) . . ? C3_1 C4_1 C17_1 123.1(11) . . ? C3_1 C4_1 C5_1 117.2(9) . . ? C17_1 C4_1 C5_1 109.4(8) . . ? C6_1 C5_1 C19_1 123.2(11) . . ? C6_1 C5_1 C4_1 120.4(8) . . ? C19_1 C5_1 C4_1 103.5(10) . . ? C5_1 C6_1 C1_1 121.7(9) . . ? C5_1 C6_1 C7_1 120.6(9) . . ? C1_1 C6_1 C7_1 106.0(9) . . ? C8_1 C7_1 C21_1 117.9(10) . . ? C8_1 C7_1 C6_1 111.8(9) . . ? C21_1 C7_1 C6_1 119.4(9) . . ? C24_1 C8_1 C7_1 124.6(11) . . ? C24_1 C8_1 C9_1 117.9(10) . . ? C7_1 C8_1 C9_1 105.6(9) . . ? C10_1 C9_1 C1_1 124.8(10) . . ? C10_1 C9_1 C8_1 117.4(8) . . ? C1_1 C9_1 C8_1 105.2(8) . . ? C9_1 C10_1 C11_1 119.6(10) . . ? C9_1 C10_1 C26_1 124.6(10) . . ? C11_1 C10_1 C26_1 104.8(10) . . ? C12_1 C11_1 C28_1 118.3(10) . . ? C12_1 C11_1 C10_1 119.5(9) . . ? C28_1 C11_1 C10_1 111.1(10) . . ? C11_1 C12_1 C13_1 121.1(9) . . ? C11_1 C12_1 C2_1 118.7(8) . . ? C13_1 C12_1 C2_1 107.6(7) . . ? C30_1 C13_1 C14_1 121.5(9) . . ? C30_1 C13_1 C12_1 118.5(8) . . ? C14_1 C13_1 C12_1 107.8(8) . . ? C15_1 C14_1 C13_1 120.6(9) . . ? C15_1 C14_1 C3_1 119.1(8) . . ? C13_1 C14_1 C3_1 109.1(7) . . ? C14_1 C15_1 C32_1 121.4(9) . . ? C14_1 C15_1 C16_1 118.4(9) . . ? C32_1 C15_1 C16_1 107.7(10) . . ? C17_1 C16_1 C15_1 124.4(10) . . ? C17_1 C16_1 C34_1 115.6(8) . . ? C15_1 C16_1 C34_1 106.1(9) . . ? C16_1 C17_1 C4_1 116.7(9) . . ? C16_1 C17_1 C18_1 120.9(10) . . ? C4_1 C17_1 C18_1 109.4(10) . . ? C36_1 C18_1 C19_1 123.5(9) . . ? C36_1 C18_1 C17_1 118.5(10) . . ? C19_1 C18_1 C17_1 105.2(8) . . ? C20_1 C19_1 C18_1 122.3(10) . . ? C20_1 C19_1 C5_1 115.1(12) . . ? C18_1 C19_1 C5_1 112.4(10) . . ? C19_1 C20_1 C38_1 118.0(9) . . ? C19_1 C20_1 C21_1 125.1(9) . . ? C38_1 C20_1 C21_1 104.8(7) . . ? C7_1 C21_1 C22_1 121.8(9) . . ? C7_1 C21_1 C20_1 116.4(9) . . ? C22_1 C21_1 C20_1 108.2(7) . . ? C21_1 C22_1 C23_1 119.4(8) . . ? C21_1 C22_1 C39_1 110.4(8) . . ? C23_1 C22_1 C39_1 119.0(8) . . ? C22_1 C23_1 C42_1 120.8(9) . . ? C22_1 C23_1 C24_1 116.8(8) . . ? C42_1 C23_1 C24_1 110.0(9) . . ? C8_1 C24_1 C23_1 119.4(9) . . ? C8_1 C24_1 C25_1 119.6(10) . . ? C23_1 C24_1 C25_1 108.1(8) . . ? C26_1 C25_1 C24_1 123.9(11) . . ? C26_1 C25_1 C43_1 120.6(11) . . ? C24_1 C25_1 C43_1 104.1(10) . . ? C25_1 C26_1 C27_1 122.7(10) . . ? C25_1 C26_1 C10_1 116.6(11) . . ? C27_1 C26_1 C10_1 107.9(11) . . ? C45_1 C27_1 C28_1 119.4(11) . . ? C45_1 C27_1 C26_1 121.0(11) . . ? C28_1 C27_1 C26_1 108.4(10) . . ? C29_1 C28_1 C11_1 121.6(10) . . ? C29_1 C28_1 C27_1 118.2(9) . . ? C11_1 C28_1 C27_1 107.7(11) . . ? C30_1 C29_1 C28_1 117.7(8) . . ? C30_1 C29_1 C47_1 110.0(8) . . ? C28_1 C29_1 C47_1 119.6(8) . . ? C13_1 C30_1 C29_1 122.7(9) . . ? C13_1 C30_1 C31_1 115.3(8) . . ? C29_1 C30_1 C31_1 110.6(8) . . ? C32_1 C31_1 C48_1 117.8(9) . . ? C32_1 C31_1 C30_1 124.2(9) . . ? C48_1 C31_1 C30_1 105.8(8) . . ? C33_1 C32_1 C15_1 113.2(10) . . ? C33_1 C32_1 C31_1 119.2(10) . . ? C15_1 C32_1 C31_1 116.8(10) . . ? C50_1 C33_1 C32_1 120.4(9) . . ? C50_1 C33_1 C34_1 119.4(9) . . ? C32_1 C33_1 C34_1 108.2(10) . . ? C35_1 C34_1 C33_1 124.5(12) . . ? C35_1 C34_1 C16_1 120.6(10) . . ? C33_1 C34_1 C16_1 104.7(9) . . ? C34_1 C35_1 C36_1 121.6(11) . . ? C34_1 C35_1 C52_1 116.5(11) . . ? C36_1 C35_1 C52_1 109.8(10) . . ? C18_1 C36_1 C35_1 122.8(10) . . ? C18_1 C36_1 C37_1 117.9(10) . . ? C35_1 C36_1 C37_1 108.3(11) . . ? C36_1 C37_1 C38_1 120.8(9) . . ? C36_1 C37_1 C53_1 109.8(10) . . ? C38_1 C37_1 C53_1 118.8(8) . . ? C39_1 C38_1 C37_1 120.4(7) . . ? C39_1 C38_1 C20_1 109.3(7) . . ? C37_1 C38_1 C20_1 117.4(8) . . ? C40_1 C39_1 C38_1 118.9(8) . . ? C40_1 C39_1 C22_1 120.8(9) . . ? C38_1 C39_1 C22_1 107.2(7) . . ? C39_1 C40_1 C54_1 121.1(9) . . ? C39_1 C40_1 C41_1 119.9(8) . . ? C54_1 C40_1 C41_1 108.0(7) . . ? C42_1 C41_1 C56_1 116.3(8) . . ? C42_1 C41_1 C40_1 121.3(8) . . ? C56_1 C41_1 C40_1 109.3(7) . . ? C41_1 C42_1 C43_1 122.2(9) . . ? C41_1 C42_1 C23_1 118.1(9) . . ? C43_1 C42_1 C23_1 108.6(9) . . ? C44_1 C43_1 C42_1 119.7(9) . . ? C44_1 C43_1 C25_1 118.2(10) . . ? C42_1 C43_1 C25_1 109.2(9) . . ? C43_1 C44_1 C57_1 120.5(10) . . ? C43_1 C44_1 C45_1 119.4(8) . . ? C57_1 C44_1 C45_1 108.0(10) . . ? C27_1 C45_1 C46_1 122.9(10) . . ? C27_1 C45_1 C44_1 118.0(9) . . ? C46_1 C45_1 C44_1 106.0(8) . . ? C47_1 C46_1 C45_1 121.6(11) . . ? C47_1 C46_1 C58_1 116.1(12) . . ? C45_1 C46_1 C58_1 110.8(10) . . ? C46_1 C47_1 C48_1 125.1(10) . . ? C46_1 C47_1 C29_1 118.2(10) . . ? C48_1 C47_1 C29_1 104.0(8) . . ? C49_1 C48_1 C31_1 118.3(10) . . ? C49_1 C48_1 C47_1 120.3(10) . . ? C31_1 C48_1 C47_1 109.6(8) . . ? C50_1 C49_1 C48_1 120.2(13) . . ? C50_1 C49_1 C59_1 112.0(12) . . ? C48_1 C49_1 C59_1 115.4(11) . . ? C49_1 C50_1 C33_1 124.0(11) . . ? C49_1 C50_1 C51_1 107.8(11) . . ? C33_1 C50_1 C51_1 117.5(9) . . ? C52_1 C51_1 C60_1 125.9(10) . . ? C52_1 C51_1 C50_1 117.3(11) . . ? C60_1 C51_1 C50_1 105.1(9) . . ? C51_1 C52_1 C53_1 117.7(12) . . ? C51_1 C52_1 C35_1 124.7(10) . . ? C53_1 C52_1 C35_1 105.5(10) . . ? C54_1 C53_1 C37_1 118.2(8) . . ? C54_1 C53_1 C52_1 121.6(10) . . ? C37_1 C53_1 C52_1 106.6(10) . . ? C53_1 C54_1 C40_1 122.7(9) . . ? C53_1 C54_1 C55_1 117.3(8) . . ? C40_1 C54_1 C55_1 108.5(7) . . ? C60_1 C55_1 C56_1 122.1(9) . . ? C60_1 C55_1 C54_1 117.9(9) . . ? C56_1 C55_1 C54_1 107.1(7) . . ? C57_1 C56_1 C55_1 122.1(8) . . ? C57_1 C56_1 C41_1 118.4(7) . . ? C55_1 C56_1 C41_1 107.1(7) . . ? C56_1 C57_1 C44_1 122.8(9) . . ? C56_1 C57_1 C58_1 116.2(9) . . ? C44_1 C57_1 C58_1 109.4(9) . . ? C59_1 C58_1 C46_1 121.1(10) . . ? C59_1 C58_1 C57_1 120.7(8) . . ? C46_1 C58_1 C57_1 105.8(10) . . ? C58_1 C59_1 C60_1 120.9(8) . . ? C58_1 C59_1 C49_1 121.8(9) . . ? C60_1 C59_1 C49_1 104.9(10) . . ? C55_1 C60_1 C51_1 119.5(10) . . ? C55_1 C60_1 C59_1 118.0(9) . . ? C51_1 C60_1 C59_1 110.2(9) . . ? C9_2 C1_2 C2_2 118.0 . . ? C9_2 C1_2 C6_2 112.1 . . ? C2_2 C1_2 C6_2 117.8 . . ? C1_2 C2_2 C3_2 122.3 . . ? C1_2 C2_2 C12_2 119.1 . . ? C3_2 C2_2 C12_2 108.0 . . ? C4_2 C3_2 C2_2 120.1 . . ? C4_2 C3_2 C14_2 118.3 . . ? C2_2 C3_2 C14_2 107.4 . . ? C3_2 C4_2 C17_2 122.7 . . ? C3_2 C4_2 C5_2 116.8 . . ? C17_2 C4_2 C5_2 110.0 . . ? C6_2 C5_2 C19_2 124.2 . . ? C6_2 C5_2 C4_2 119.8 . . ? C19_2 C5_2 C4_2 102.6 . . ? C5_2 C6_2 C1_2 123.0 . . ? C5_2 C6_2 C7_2 117.9 . . ? C1_2 C6_2 C7_2 107.6 . . ? C21_2 C7_2 C8_2 119.6 . . ? C21_2 C7_2 C6_2 120.8 . . ? C8_2 C7_2 C6_2 107.7 . . ? C24_2 C8_2 C7_2 122.5 . . ? C24_2 C8_2 C9_2 119.1 . . ? C7_2 C8_2 C9_2 106.7 . . ? C10_2 C9_2 C1_2 125.7 . . ? C10_2 C9_2 C8_2 116.3 . . ? C1_2 C9_2 C8_2 105.9 . . ? C9_2 C10_2 C11_2 118.7 . . ? C9_2 C10_2 C26_2 126.6 . . ? C11_2 C10_2 C26_2 104.0 . . ? C12_2 C11_2 C28_2 118.3 . . ? C12_2 C11_2 C10_2 120.1 . . ? C28_2 C11_2 C10_2 109.9 . . ? C11_2 C12_2 C13_2 122.3 . . ? C11_2 C12_2 C2_2 118.3 . . ? C13_2 C12_2 C2_2 106.9 . . ? C30_2 C13_2 C14_2 121.8 . . ? C30_2 C13_2 C12_2 117.6 . . ? C14_2 C13_2 C12_2 108.1 . . ? C15_2 C14_2 C13_2 121.3 . . ? C15_2 C14_2 C3_2 118.6 . . ? C13_2 C14_2 C3_2 109.5 . . ? C14_2 C15_2 C32_2 120.0 . . ? C14_2 C15_2 C16_2 119.0 . . ? C32_2 C15_2 C16_2 108.3 . . ? C17_2 C16_2 C15_2 123.5 . . ? C17_2 C16_2 C34_2 116.3 . . ? C15_2 C16_2 C34_2 105.9 . . ? C16_2 C17_2 C4_2 117.8 . . ? C16_2 C17_2 C18_2 120.4 . . ? C4_2 C17_2 C18_2 109.3 . . ? C36_2 C18_2 C19_2 122.9 . . ? C36_2 C18_2 C17_2 118.8 . . ? C19_2 C18_2 C17_2 105.4 . . ? C20_2 C19_2 C18_2 123.2 . . ? C20_2 C19_2 C5_2 114.0 . . ? C18_2 C19_2 C5_2 112.8 . . ? C19_2 C20_2 C21_2 125.0 . . ? C19_2 C20_2 C38_2 117.7 . . ? C21_2 C20_2 C38_2 105.2 . . ? C7_2 C21_2 C22_2 122.1 . . ? C7_2 C21_2 C20_2 117.8 . . ? C22_2 C21_2 C20_2 107.8 . . ? C21_2 C22_2 C23_2 119.2 . . ? C21_2 C22_2 C39_2 110.3 . . ? C23_2 C22_2 C39_2 119.0 . . ? C22_2 C23_2 C42_2 121.5 . . ? C22_2 C23_2 C24_2 117.3 . . ? C42_2 C23_2 C24_2 109.2 . . ? C8_2 C24_2 C23_2 119.3 . . ? C8_2 C24_2 C25_2 118.5 . . ? C23_2 C24_2 C25_2 108.8 . . ? C26_2 C25_2 C24_2 124.5 . . ? C26_2 C25_2 C43_2 120.0 . . ? C24_2 C25_2 C43_2 104.0 . . ? C25_2 C26_2 C27_2 121.9 . . ? C25_2 C26_2 C10_2 115.0 . . ? C27_2 C26_2 C10_2 109.9 . . ? C45_2 C27_2 C28_2 120.4 . . ? C45_2 C27_2 C26_2 122.1 . . ? C28_2 C27_2 C26_2 106.7 . . ? C27_2 C28_2 C11_2 109.5 . . ? C27_2 C28_2 C29_2 117.5 . . ? C11_2 C28_2 C29_2 120.8 . . ? C30_2 C29_2 C28_2 117.7 . . ? C30_2 C29_2 C47_2 110.1 . . ? C28_2 C29_2 C47_2 119.1 . . ? C13_2 C30_2 C29_2 123.3 . . ? C13_2 C30_2 C31_2 114.9 . . ? C29_2 C30_2 C31_2 110.5 . . ? C32_2 C31_2 C48_2 118.4 . . ? C32_2 C31_2 C30_2 124.2 . . ? C48_2 C31_2 C30_2 105.6 . . ? C33_2 C32_2 C31_2 119.5 . . ? C33_2 C32_2 C15_2 112.1 . . ? C31_2 C32_2 C15_2 117.6 . . ? C50_2 C33_2 C32_2 120.4 . . ? C50_2 C33_2 C34_2 119.3 . . ? C32_2 C33_2 C34_2 108.5 . . ? C35_2 C34_2 C33_2 124.5 . . ? C35_2 C34_2 C16_2 120.4 . . ? C33_2 C34_2 C16_2 105.1 . . ? C34_2 C35_2 C36_2 121.5 . . ? C34_2 C35_2 C52_2 116.5 . . ? C36_2 C35_2 C52_2 109.7 . . ? C18_2 C36_2 C35_2 122.5 . . ? C18_2 C36_2 C37_2 118.1 . . ? C35_2 C36_2 C37_2 108.4 . . ? C36_2 C37_2 C53_2 109.7 . . ? C36_2 C37_2 C38_2 121.6 . . ? C53_2 C37_2 C38_2 118.2 . . ? C39_2 C38_2 C37_2 120.2 . . ? C39_2 C38_2 C20_2 109.7 . . ? C37_2 C38_2 C20_2 116.3 . . ? C40_2 C39_2 C38_2 119.5 . . ? C40_2 C39_2 C22_2 120.3 . . ? C38_2 C39_2 C22_2 106.9 . . ? C39_2 C40_2 C54_2 121.4 . . ? C39_2 C40_2 C41_2 120.2 . . ? C54_2 C40_2 C41_2 107.9 . . ? C42_2 C41_2 C56_2 116.5 . . ? C42_2 C41_2 C40_2 121.1 . . ? C56_2 C41_2 C40_2 109.2 . . ? C41_2 C42_2 C43_2 121.0 . . ? C41_2 C42_2 C23_2 117.8 . . ? C43_2 C42_2 C23_2 109.9 . . ? C44_2 C43_2 C42_2 120.9 . . ? C44_2 C43_2 C25_2 118.2 . . ? C42_2 C43_2 C25_2 108.0 . . ? C43_2 C44_2 C57_2 120.1 . . ? C43_2 C44_2 C45_2 120.1 . . ? C57_2 C44_2 C45_2 107.9 . . ? C27_2 C45_2 C46_2 122.9 . . ? C27_2 C45_2 C44_2 117.7 . . ? C46_2 C45_2 C44_2 106.1 . . ? C47_2 C46_2 C45_2 121.8 . . ? C47_2 C46_2 C58_2 115.8 . . ? C45_2 C46_2 C58_2 111.2 . . ? C46_2 C47_2 C48_2 126.0 . . ? C46_2 C47_2 C29_2 118.2 . . ? C48_2 C47_2 C29_2 103.4 . . ? C49_2 C48_2 C31_2 118.5 . . ? C49_2 C48_2 C47_2 118.9 . . ? C31_2 C48_2 C47_2 110.2 . . ? C50_2 C49_2 C48_2 119.7 . . ? C50_2 C49_2 C59_2 110.9 . . ? C48_2 C49_2 C59_2 117.1 . . ? C49_2 C50_2 C33_2 123.6 . . ? C49_2 C50_2 C51_2 107.9 . . ? C33_2 C50_2 C51_2 117.5 . . ? C52_2 C51_2 C60_2 125.6 . . ? C52_2 C51_2 C50_2 117.8 . . ? C60_2 C51_2 C50_2 105.1 . . ? C51_2 C52_2 C53_2 118.1 . . ? C51_2 C52_2 C35_2 124.3 . . ? C53_2 C52_2 C35_2 105.5 . . ? C54_2 C53_2 C37_2 118.2 . . ? C54_2 C53_2 C52_2 121.7 . . ? C37_2 C53_2 C52_2 106.6 . . ? C53_2 C54_2 C40_2 122.3 . . ? C53_2 C54_2 C55_2 116.8 . . ? C40_2 C54_2 C55_2 108.8 . . ? C60_2 C55_2 C56_2 122.5 . . ? C60_2 C55_2 C54_2 118.1 . . ? C56_2 C55_2 C54_2 106.9 . . ? C57_2 C56_2 C55_2 121.8 . . ? C57_2 C56_2 C41_2 118.5 . . ? C55_2 C56_2 C41_2 107.2 . . ? C56_2 C57_2 C44_2 122.9 . . ? C56_2 C57_2 C58_2 116.6 . . ? C44_2 C57_2 C58_2 108.9 . . ? C59_2 C58_2 C46_2 121.6 . . ? C59_2 C58_2 C57_2 120.0 . . ? C46_2 C58_2 C57_2 105.9 . . ? C58_2 C59_2 C60_2 121.2 . . ? C58_2 C59_2 C49_2 120.5 . . ? C60_2 C59_2 C49_2 106.2 . . ? C55_2 C60_2 C51_2 119.7 . . ? C55_2 C60_2 C59_2 117.8 . . ? C51_2 C60_2 C59_2 110.0 . . ? C9_3 C1_3 C2_3 118.0 . . ? C9_3 C1_3 C6_3 112.1 . . ? C2_3 C1_3 C6_3 117.8 . . ? C1_3 C2_3 C3_3 122.3 . . ? C1_3 C2_3 C12_3 119.1 . . ? C3_3 C2_3 C12_3 108.0 . . ? C4_3 C3_3 C2_3 120.1 . . ? C4_3 C3_3 C14_3 118.3 . . ? C2_3 C3_3 C14_3 107.4 . . ? C3_3 C4_3 C17_3 122.7 . . ? C3_3 C4_3 C5_3 116.8 . . ? C17_3 C4_3 C5_3 110.0 . . ? C6_3 C5_3 C19_3 124.2 . . ? C6_3 C5_3 C4_3 119.8 . . ? C19_3 C5_3 C4_3 102.6 . . ? C5_3 C6_3 C1_3 123.0 . . ? C5_3 C6_3 C7_3 117.9 . . ? C1_3 C6_3 C7_3 107.6 . . ? C21_3 C7_3 C8_3 119.6 . . ? C21_3 C7_3 C6_3 120.8 . . ? C8_3 C7_3 C6_3 107.7 . . ? C24_3 C8_3 C7_3 122.6 . . ? C24_3 C8_3 C9_3 119.1 . . ? C7_3 C8_3 C9_3 106.7 . . ? C10_3 C9_3 C1_3 125.7 . . ? C10_3 C9_3 C8_3 116.2 . . ? C1_3 C9_3 C8_3 105.9 . . ? C9_3 C10_3 C11_3 118.7 . . ? C9_3 C10_3 C26_3 126.6 . . ? C11_3 C10_3 C26_3 104.0 . . ? C12_3 C11_3 C28_3 118.3 . . ? C12_3 C11_3 C10_3 120.1 . . ? C28_3 C11_3 C10_3 109.9 . . ? C11_3 C12_3 C13_3 122.3 . . ? C11_3 C12_3 C2_3 118.3 . . ? C13_3 C12_3 C2_3 106.9 . . ? C30_3 C13_3 C14_3 121.8 . . ? C30_3 C13_3 C12_3 117.6 . . ? C14_3 C13_3 C12_3 108.1 . . ? C15_3 C14_3 C13_3 121.3 . . ? C15_3 C14_3 C3_3 118.6 . . ? C13_3 C14_3 C3_3 109.5 . . ? C14_3 C15_3 C32_3 120.0 . . ? C14_3 C15_3 C16_3 119.0 . . ? C32_3 C15_3 C16_3 108.3 . . ? C17_3 C16_3 C15_3 123.5 . . ? C17_3 C16_3 C34_3 116.3 . . ? C15_3 C16_3 C34_3 105.9 . . ? C16_3 C17_3 C4_3 117.8 . . ? C16_3 C17_3 C18_3 120.4 . . ? C4_3 C17_3 C18_3 109.3 . . ? C36_3 C18_3 C19_3 122.9 . . ? C36_3 C18_3 C17_3 118.8 . . ? C19_3 C18_3 C17_3 105.4 . . ? C20_3 C19_3 C18_3 123.2 . . ? C20_3 C19_3 C5_3 114.0 . . ? C18_3 C19_3 C5_3 112.8 . . ? C19_3 C20_3 C21_3 125.0 . . ? C19_3 C20_3 C38_3 117.7 . . ? C21_3 C20_3 C38_3 105.2 . . ? C7_3 C21_3 C22_3 122.1 . . ? C7_3 C21_3 C20_3 117.8 . . ? C22_3 C21_3 C20_3 107.8 . . ? C21_3 C22_3 C23_3 119.2 . . ? C21_3 C22_3 C39_3 110.3 . . ? C23_3 C22_3 C39_3 119.0 . . ? C22_3 C23_3 C42_3 121.5 . . ? C22_3 C23_3 C24_3 117.3 . . ? C42_3 C23_3 C24_3 109.2 . . ? C8_3 C24_3 C23_3 119.3 . . ? C8_3 C24_3 C25_3 118.5 . . ? C23_3 C24_3 C25_3 108.8 . . ? C26_3 C25_3 C24_3 124.5 . . ? C26_3 C25_3 C43_3 120.0 . . ? C24_3 C25_3 C43_3 104.0 . . ? C25_3 C26_3 C27_3 121.9 . . ? C25_3 C26_3 C10_3 115.0 . . ? C27_3 C26_3 C10_3 109.9 . . ? C45_3 C27_3 C28_3 120.4 . . ? C45_3 C27_3 C26_3 122.1 . . ? C28_3 C27_3 C26_3 106.7 . . ? C27_3 C28_3 C11_3 109.5 . . ? C27_3 C28_3 C29_3 117.5 . . ? C11_3 C28_3 C29_3 120.8 . . ? C30_3 C29_3 C28_3 117.7 . . ? C30_3 C29_3 C47_3 110.1 . . ? C28_3 C29_3 C47_3 119.1 . . ? C13_3 C30_3 C29_3 123.3 . . ? C13_3 C30_3 C31_3 114.9 . . ? C29_3 C30_3 C31_3 110.5 . . ? C32_3 C31_3 C48_3 118.4 . . ? C32_3 C31_3 C30_3 124.2 . . ? C48_3 C31_3 C30_3 105.6 . . ? C33_3 C32_3 C31_3 119.5 . . ? C33_3 C32_3 C15_3 112.1 . . ? C31_3 C32_3 C15_3 117.6 . . ? C50_3 C33_3 C32_3 120.4 . . ? C50_3 C33_3 C34_3 119.4 . . ? C32_3 C33_3 C34_3 108.5 . . ? C35_3 C34_3 C33_3 124.5 . . ? C35_3 C34_3 C16_3 120.4 . . ? C33_3 C34_3 C16_3 105.1 . . ? C34_3 C35_3 C36_3 121.5 . . ? C34_3 C35_3 C52_3 116.5 . . ? C36_3 C35_3 C52_3 109.7 . . ? C18_3 C36_3 C35_3 122.5 . . ? C18_3 C36_3 C37_3 118.1 . . ? C35_3 C36_3 C37_3 108.4 . . ? C36_3 C37_3 C53_3 109.7 . . ? C36_3 C37_3 C38_3 121.6 . . ? C53_3 C37_3 C38_3 118.2 . . ? C39_3 C38_3 C37_3 120.2 . . ? C39_3 C38_3 C20_3 109.7 . . ? C37_3 C38_3 C20_3 116.3 . . ? C40_3 C39_3 C38_3 119.5 . . ? C40_3 C39_3 C22_3 120.3 . . ? C38_3 C39_3 C22_3 106.9 . . ? C39_3 C40_3 C54_3 121.4 . . ? C39_3 C40_3 C41_3 120.2 . . ? C54_3 C40_3 C41_3 107.9 . . ? C42_3 C41_3 C56_3 116.5 . . ? C42_3 C41_3 C40_3 121.1 . . ? C56_3 C41_3 C40_3 109.2 . . ? C41_3 C42_3 C43_3 121.1 . . ? C41_3 C42_3 C23_3 117.8 . . ? C43_3 C42_3 C23_3 109.9 . . ? C44_3 C43_3 C42_3 120.9 . . ? C44_3 C43_3 C25_3 118.2 . . ? C42_3 C43_3 C25_3 108.0 . . ? C43_3 C44_3 C57_3 120.1 . . ? C43_3 C44_3 C45_3 120.1 . . ? C57_3 C44_3 C45_3 107.9 . . ? C27_3 C45_3 C46_3 122.9 . . ? C27_3 C45_3 C44_3 117.7 . . ? C46_3 C45_3 C44_3 106.1 . . ? C47_3 C46_3 C45_3 121.8 . . ? C47_3 C46_3 C58_3 115.8 . . ? C45_3 C46_3 C58_3 111.2 . . ? C46_3 C47_3 C48_3 126.0 . . ? C46_3 C47_3 C29_3 118.2 . . ? C48_3 C47_3 C29_3 103.4 . . ? C49_3 C48_3 C31_3 118.5 . . ? C49_3 C48_3 C47_3 118.9 . . ? C31_3 C48_3 C47_3 110.2 . . ? C50_3 C49_3 C48_3 119.7 . . ? C50_3 C49_3 C59_3 110.9 . . ? C48_3 C49_3 C59_3 117.1 . . ? C49_3 C50_3 C33_3 123.6 . . ? C49_3 C50_3 C51_3 107.8 . . ? C33_3 C50_3 C51_3 117.5 . . ? C52_3 C51_3 C60_3 125.6 . . ? C52_3 C51_3 C50_3 117.8 . . ? C60_3 C51_3 C50_3 105.1 . . ? C51_3 C52_3 C53_3 118.1 . . ? C51_3 C52_3 C35_3 124.3 . . ? C53_3 C52_3 C35_3 105.5 . . ? C54_3 C53_3 C37_3 118.2 . . ? C54_3 C53_3 C52_3 121.7 . . ? C37_3 C53_3 C52_3 106.6 . . ? C53_3 C54_3 C40_3 122.3 . . ? C53_3 C54_3 C55_3 116.8 . . ? C40_3 C54_3 C55_3 108.8 . . ? C60_3 C55_3 C56_3 122.5 . . ? C60_3 C55_3 C54_3 118.1 . . ? C56_3 C55_3 C54_3 106.9 . . ? C57_3 C56_3 C55_3 121.8 . . ? C57_3 C56_3 C41_3 118.5 . . ? C55_3 C56_3 C41_3 107.2 . . ? C56_3 C57_3 C44_3 122.9 . . ? C56_3 C57_3 C58_3 116.6 . . ? C44_3 C57_3 C58_3 108.9 . . ? C59_3 C58_3 C46_3 121.6 . . ? C59_3 C58_3 C57_3 120.0 . . ? C46_3 C58_3 C57_3 105.9 . . ? C58_3 C59_3 C60_3 121.2 . . ? C58_3 C59_3 C49_3 120.5 . . ? C60_3 C59_3 C49_3 106.2 . . ? C55_3 C60_3 C51_3 119.7 . . ? C55_3 C60_3 C59_3 117.8 . . ? C51_3 C60_3 C59_3 110.0 . . ? C215 C210 C211 118.1 . . ? C215 C210 C209 120.9 . . ? C211 C210 C209 120.9 . . ? C212 C211 C210 121.1 . . ? C212 C211 H211 119.5 . . ? C210 C211 H211 119.5 . . ? C213 C212 C211 120.1 . . ? C213 C212 H212 119.9 . . ? C211 C212 H212 119.9 . . ? C212 C213 C214 119.5 . . ? C212 C213 H213 120.3 . . ? C214 C213 H213 120.3 . . ? C213 C214 C215 120.1 . . ? C213 C214 H214 119.9 . . ? C215 C214 H214 119.9 . . ? C214 C215 C210 121.1 . . ? C214 C215 H215 119.5 . . ? C210 C215 H215 119.5 . . ? C217 C216 C221 120.0 . . ? C217 C216 H216 120.0 . . ? C221 C216 H216 120.0 . . ? C218 C217 C216 120.0 . . ? C218 C217 H217 120.0 . . ? C216 C217 H217 120.0 . . ? C217 C218 C219 120.0 . . ? C217 C218 H218 120.0 . . ? C219 C218 H218 120.0 . . ? C218 C219 C220 120.0 . . ? C218 C219 H219 120.0 . . ? C220 C219 H219 120.0 . . ? C219 C220 C221 120.0 . . ? C219 C220 H220 120.0 . . ? C221 C220 H220 120.0 . . ? C220 C221 C216 120.0 . . ? C220 C221 H221 120.0 . . ? C216 C221 H221 120.0 . . ? C223 C222 C227 120.0 . . ? C223 C222 H222 120.0 . . ? C227 C222 H222 120.0 . . ? C224 C223 C222 120.0 . . ? C224 C223 H223 120.0 . . ? C222 C223 H223 120.0 . . ? C223 C224 C225 120.0 . . ? C223 C224 H224 120.0 . . ? C225 C224 H224 120.0 . . ? C226 C225 C224 120.0 . . ? C226 C225 H225 120.0 . . ? C224 C225 H225 120.0 . . ? C225 C226 C227 120.0 . . ? C225 C226 H226 120.0 . . ? C227 C226 H226 120.0 . . ? C226 C227 C222 120.0 . . ? C226 C227 H227 120.0 . . ? C222 C227 H227 120.0 . . ? C234 C229 C230 118.1 . . ? C234 C229 C228 120.9 . . ? C230 C229 C228 120.9 . . ? C231 C230 C229 121.1 . . ? C231 C230 H230 119.5 . . ? C229 C230 H230 119.5 . . ? C232 C231 C230 120.1 . . ? C232 C231 H231 119.9 . . ? C230 C231 H231 119.9 . . ? C231 C232 C233 119.4 . . ? C231 C232 H232 120.3 . . ? C233 C232 H232 120.3 . . ? C234 C233 C232 120.1 . . ? C234 C233 H233 119.9 . . ? C232 C233 H233 119.9 . . ? C233 C234 C229 121.1 . . ? C233 C234 H234 119.5 . . ? C229 C234 H234 119.5 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.93 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.793 _refine_diff_density_min -0.420 _refine_diff_density_rms 0.097 _iucr_refine_instructions_details ; TITL mn2076 in Pca2(1) 2TMS4-TBQ.2C60.1.25toluene.0.75benzene CELL 0.77490 40.4567 13.2186 26.4512 90.000 90.000 90.000 ZERR 4.00 0.0012 0.0004 0.0007 0.000 0.000 0.000 LATT -1 SYMM -X, -Y, 0.5+Z SYMM 0.5+X, -Y, Z SYMM 0.5-X, Y, 0.5+Z SFAC C H SI DISP Si 0.09595 0.08496 DISP C 0.00399 0.00197 UNIT 885 442 32 TEMP -173 size 0.031 0.005 0.001 ! red plate-like needle ACTA bond $h free C121 C123 twin omit 0 1 0 omit 1 1 0 L.S. 12 rem 0.478(7) was the refined occupancy of part 2 (ball 2a) rem 0.522(7) was the refined occupancy of part 3 (ball 2b) rem 0.769(16) was the refined occupancy of part 4 (toluene) rem 0.231(16) was the refined occupancy of part 5 (benzene) rem 0.440(13) was the refined occupancy of part 6 (benzene) rem 0.561(13) was the refined occupancy of part 7 (toluene) eadp C222 > c227 eadp c228 > c234 WGHT 0.143200 25.383400 BASF 0.33376 FVAR 0.05322 SI1 3 0.255221 -0.099946 0.848614 11.00000 0.06639 0.03468 = 0.03091 -0.00539 -0.00986 0.01589 SI2 3 0.369077 -0.268090 1.267304 11.00000 0.05097 0.04465 = 0.02468 0.00160 0.00405 0.01326 SI3 3 0.447487 -0.139409 1.224551 11.00000 0.03902 0.06044 = 0.03875 -0.00083 -0.00829 0.01008 SI4 3 0.330013 0.057570 0.811540 11.00000 0.09810 0.03162 = 0.02942 0.00851 0.01638 0.01736 C121 1 0.339996 0.116450 1.099193 11.00000 0.03552 0.01506 = 0.03440 -0.00657 -0.00156 0.00393 C122 1 0.327627 0.134262 1.049224 11.00000 0.03209 0.01179 = 0.03782 -0.00027 0.00305 0.00216 C123 1 0.297176 0.080618 1.063071 11.00000 0.02595 0.02259 = 0.02997 -0.00205 0.00881 0.00585 C124 1 0.310085 0.063505 1.113430 11.00000 0.03510 0.02253 = 0.02597 -0.00971 0.00294 0.00457 C125 1 0.310232 -0.027905 1.135538 11.00000 0.03446 0.02594 = 0.02528 -0.00446 0.00666 0.00230 C126 1 0.341672 -0.053909 1.160763 11.00000 0.03482 0.03146 = 0.02260 -0.00403 0.00674 0.00297 C127 1 0.344531 -0.130658 1.196966 11.00000 0.04529 0.03202 = 0.02927 -0.00810 0.00039 0.00729 AFIX 43 H127 2 0.324842 -0.163764 1.207423 11.00000 -1.20000 AFIX 0 C128 1 0.374050 -0.161900 1.218696 11.00000 0.03965 0.03934 = 0.02949 -0.00562 0.00216 0.01306 C129 1 0.404020 -0.116588 1.201728 11.00000 0.04434 0.03719 = 0.03272 -0.01096 -0.00968 0.01225 C130 1 0.401199 -0.039732 1.166344 11.00000 0.03683 0.03545 = 0.03406 -0.00942 -0.00227 -0.00113 AFIX 43 H130 2 0.421054 -0.008989 1.154872 11.00000 -1.20000 AFIX 0 C131 1 0.371554 -0.003871 1.146211 11.00000 0.04086 0.02182 = 0.02455 -0.00570 -0.00215 0.00323 C132 1 0.370189 0.076343 1.106193 11.00000 0.03926 0.01398 = 0.03903 -0.00797 -0.00095 0.00221 C133 1 0.394043 0.094588 1.065440 11.00000 0.04250 0.01422 = 0.04580 0.00260 0.00070 -0.00120 C134 1 0.428226 0.095454 1.071955 11.00000 0.03696 0.02360 = 0.05790 -0.00063 0.00065 0.00083 AFIX 43 H134 2 0.436985 0.089975 1.105165 11.00000 -1.20000 AFIX 0 C135 1 0.449724 0.103999 1.031787 11.00000 0.03454 0.03108 = 0.06957 0.00715 0.01110 0.00458 AFIX 43 H13D 2 0.472922 0.104873 1.037336 11.00000 -1.20000 AFIX 0 C136 1 0.437396 0.111155 0.984205 11.00000 0.04360 0.02632 = 0.06765 0.00313 0.02264 -0.00207 AFIX 43 H136 2 0.452339 0.116365 0.956623 11.00000 -1.20000 AFIX 0 C137 1 0.403931 0.111116 0.974574 11.00000 0.05691 0.02292 = 0.04923 0.00710 0.02511 0.00680 AFIX 43 H137 2 0.396327 0.114703 0.940641 11.00000 -1.20000 AFIX 0 C138 1 0.380803 0.105826 1.014371 11.00000 0.03521 0.01900 = 0.04190 -0.00063 0.01251 -0.00479 C139 1 0.345362 0.110993 1.007320 11.00000 0.04091 0.01106 = 0.03502 0.00435 0.00648 0.00310 C140 1 0.323821 0.065665 0.967076 11.00000 0.04545 0.01313 = 0.03451 0.00383 0.00762 0.00857 C141 1 0.331677 0.072714 0.916039 11.00000 0.05396 0.01862 = 0.03790 0.00450 0.01376 0.01269 AFIX 43 H141 2 0.350892 0.109913 0.907062 11.00000 -1.20000 AFIX 0 C142 1 0.313422 0.029222 0.877228 11.00000 0.07302 0.02404 = 0.02723 0.00210 0.00592 0.01185 C143 1 0.284992 -0.025711 0.890639 11.00000 0.06260 0.02469 = 0.02897 -0.00695 -0.00550 0.01904 C144 1 0.275720 -0.030439 0.941472 11.00000 0.03674 0.02371 = 0.03734 -0.00361 0.00243 0.00363 AFIX 43 H144 2 0.255844 -0.064845 0.949843 11.00000 -1.20000 AFIX 0 C145 1 0.294076 0.012642 0.980607 11.00000 0.03394 0.02109 = 0.02875 0.00137 0.00515 0.00444 C146 1 0.285092 0.005077 1.034308 11.00000 0.02828 0.01605 = 0.03490 -0.00026 0.00248 0.00621 C147 1 0.273194 -0.083898 1.063649 11.00000 0.01873 0.02546 = 0.03007 -0.00194 0.00758 0.00431 C148 1 0.252393 -0.156666 1.043955 11.00000 0.02595 0.02809 = 0.04104 0.00190 -0.00212 0.00174 AFIX 43 H148 2 0.245153 -0.149349 1.009985 11.00000 -1.20000 AFIX 0 C149 1 0.241534 -0.239741 1.071122 11.00000 0.02495 0.02570 = 0.05184 0.00416 -0.00114 0.00021 AFIX 43 H149 2 0.227159 -0.287997 1.056124 11.00000 -1.20000 AFIX 0 C150 1 0.252082 -0.251110 1.120756 11.00000 0.03392 0.03090 = 0.06186 0.00864 0.00824 -0.00283 AFIX 43 H150 2 0.244557 -0.307036 1.140156 11.00000 -1.20000 AFIX 0 C151 1 0.272983 -0.183167 1.141668 11.00000 0.04064 0.03047 = 0.03836 0.00436 0.00147 0.00481 AFIX 43 H15B 2 0.279780 -0.192570 1.175723 11.00000 -1.20000 AFIX 0 C152 1 0.285178 -0.097985 1.114469 11.00000 0.02482 0.02029 = 0.03250 -0.00343 0.00252 -0.00007 C153 1 0.276097 -0.172538 0.798065 11.00000 0.08339 0.04887 = 0.04776 -0.01652 -0.01581 0.02041 AFIX 137 H53A 2 0.260262 -0.218985 0.782338 11.00000 -1.50000 H53B 2 0.294425 -0.211323 0.812596 11.00000 -1.50000 H53C 2 0.284663 -0.125762 0.772480 11.00000 -1.50000 AFIX 0 C154 1 0.222663 -0.013741 0.821795 11.00000 0.07029 0.04711 = 0.04526 0.00635 0.00140 0.02116 AFIX 137 H54A 2 0.210196 -0.049695 0.795599 11.00000 -1.50000 H54B 2 0.233239 0.046028 0.807001 11.00000 -1.50000 H54C 2 0.207588 0.007366 0.848809 11.00000 -1.50000 AFIX 0 C155 1 0.234512 -0.195549 0.889410 11.00000 0.07967 0.03049 = 0.05053 -0.00398 -0.02754 0.00166 AFIX 137 H55A 2 0.224141 -0.247267 0.868125 11.00000 -1.50000 H55B 2 0.217575 -0.162317 0.910046 11.00000 -1.50000 H55C 2 0.250914 -0.227407 0.911542 11.00000 -1.50000 AFIX 0 C156 1 0.376949 -0.394465 1.237646 11.00000 0.06787 0.04480 = 0.03917 0.00073 -0.00238 0.00020 AFIX 137 H56A 2 0.378688 -0.446041 1.264127 11.00000 -1.50000 H56B 2 0.397627 -0.392006 1.218387 11.00000 -1.50000 H56C 2 0.358652 -0.411476 1.214903 11.00000 -1.50000 AFIX 0 C157 1 0.392880 -0.246086 1.324941 11.00000 0.12191 0.03650 = 0.03325 -0.00040 -0.00267 -0.01022 AFIX 137 H57G 2 0.388322 -0.300180 1.349298 11.00000 -1.50000 H57H 2 0.386573 -0.180797 1.339606 11.00000 -1.50000 H57I 2 0.416517 -0.245474 1.316843 11.00000 -1.50000 AFIX 0 C158 1 0.325005 -0.273325 1.288274 11.00000 0.08089 0.07714 = 0.07607 0.04014 0.03569 0.02863 AFIX 137 H58G 2 0.322646 -0.323890 1.315127 11.00000 -1.50000 H58H 2 0.310943 -0.291964 1.259580 11.00000 -1.50000 H58I 2 0.318312 -0.206866 1.301112 11.00000 -1.50000 AFIX 0 C159 1 0.459250 -0.276314 1.229167 11.00000 0.05009 0.06089 = 0.06416 -0.01117 -0.01818 0.00958 AFIX 137 H59G 2 0.463826 -0.302814 1.195281 11.00000 -1.50000 H59H 2 0.441031 -0.314532 1.244378 11.00000 -1.50000 H59I 2 0.479041 -0.283145 1.250256 11.00000 -1.50000 AFIX 0 C160 1 0.476041 -0.085219 1.177646 11.00000 0.03471 0.12244 = 0.08636 0.03032 -0.00829 0.00144 AFIX 137 H60J 2 0.468787 -0.104030 1.143570 11.00000 -1.50000 H60K 2 0.498368 -0.111415 1.183566 11.00000 -1.50000 H60L 2 0.476172 -0.011356 1.180825 11.00000 -1.50000 AFIX 0 C161 1 0.453524 -0.073665 1.285594 11.00000 0.06590 0.06717 = 0.06100 -0.00373 -0.03127 -0.00725 AFIX 137 H61J 2 0.451721 -0.000448 1.280467 11.00000 -1.50000 H61K 2 0.475471 -0.089862 1.299022 11.00000 -1.50000 H61L 2 0.436577 -0.095856 1.309632 11.00000 -1.50000 AFIX 0 C162 1 0.357610 -0.048668 0.790464 11.00000 0.07029 0.04691 = 0.03435 0.01213 0.01558 0.01347 AFIX 137 H62D 2 0.364388 -0.037341 0.755348 11.00000 -1.50000 H62E 2 0.345605 -0.112876 0.792901 11.00000 -1.50000 H62F 2 0.377233 -0.051206 0.812150 11.00000 -1.50000 AFIX 0 C163 1 0.354711 0.176909 0.815005 11.00000 0.15550 0.03982 = 0.04544 0.01314 0.04553 -0.00708 AFIX 137 H63D 2 0.362773 0.194500 0.781191 11.00000 -1.50000 H63E 2 0.373552 0.167026 0.837761 11.00000 -1.50000 H63F 2 0.340755 0.231757 0.827879 11.00000 -1.50000 AFIX 0 C164 1 0.296365 0.081152 0.765211 11.00000 0.10427 0.08062 = 0.03740 0.03008 0.01268 0.04805 AFIX 137 H64D 2 0.305944 0.103205 0.733016 11.00000 -1.50000 H64E 2 0.281644 0.133971 0.778212 11.00000 -1.50000 H64F 2 0.283758 0.018720 0.759969 11.00000 -1.50000 AFIX 0 SI5 3 0.243335 0.395384 0.671150 11.00000 0.04428 0.02654 = 0.02565 0.00021 0.00111 0.00151 SI6 3 0.318730 0.542352 0.714215 11.00000 0.04638 0.03510 = 0.02800 -0.00765 -0.00895 0.00702 SI7 3 0.370299 0.249758 0.254424 11.00000 0.05289 0.03428 = 0.02476 -0.00613 -0.00356 0.00740 SI8 3 0.447249 0.385593 0.298629 11.00000 0.03978 0.05228 = 0.03540 -0.00478 0.00338 0.01105 C165 1 0.306819 0.567565 0.411545 11.00000 0.02349 0.02539 = 0.02333 0.00309 -0.00163 -0.00064 C166 1 0.292701 0.581625 0.461028 11.00000 0.02850 0.01911 = 0.02705 0.00035 0.00048 0.00665 C167 1 0.322725 0.633594 0.477897 11.00000 0.03016 0.01684 = 0.03006 0.00008 -0.00091 0.00002 C168 1 0.336886 0.618169 0.427644 11.00000 0.03970 0.01345 = 0.03354 0.00498 -0.00197 -0.00096 C169 1 0.366919 0.580541 0.420834 11.00000 0.03477 0.02187 = 0.03310 0.00151 -0.00117 -0.00511 C170 1 0.369525 0.503807 0.380629 11.00000 0.03406 0.02558 = 0.02617 0.00582 0.00293 0.00129 C171 1 0.399210 0.474570 0.359278 11.00000 0.03848 0.02994 = 0.02556 0.00168 -0.00361 0.00193 AFIX 43 H171 2 0.418592 0.508148 0.370661 11.00000 -1.20000 AFIX 0 C172 1 0.403226 0.398676 0.321801 11.00000 0.03661 0.03814 = 0.02387 0.00013 0.00107 0.00773 C173 1 0.373809 0.349492 0.305417 11.00000 0.04412 0.03595 = 0.01963 0.00488 -0.00092 0.00471 C174 1 0.344001 0.378129 0.326126 11.00000 0.03805 0.02748 = 0.02041 0.00241 -0.00524 0.00272 AFIX 43 H174 2 0.324722 0.344822 0.314154 11.00000 -1.20000 AFIX 0 C175 1 0.339737 0.453042 0.363746 11.00000 0.03695 0.02038 = 0.02525 0.00277 0.00047 0.00509 C176 1 0.307736 0.475782 0.387501 11.00000 0.03249 0.02362 = 0.02800 0.00312 -0.00401 -0.00032 C177 1 0.281565 0.406382 0.404641 11.00000 0.02481 0.03166 = 0.02350 0.00233 -0.00629 0.00304 C178 1 0.269920 0.326088 0.376163 11.00000 0.03328 0.03086 = 0.03188 -0.00458 -0.00200 -0.00063 AFIX 43 H178 2 0.277882 0.318591 0.342584 11.00000 -1.20000 AFIX 0 C179 1 0.247342 0.256289 0.393970 11.00000 0.03466 0.03292 = 0.03871 -0.00908 -0.00528 -0.00492 AFIX 43 H179 2 0.239978 0.202358 0.373073 11.00000 -1.20000 AFIX 0 C180 1 0.235740 0.266467 0.442572 11.00000 0.02633 0.02385 = 0.04851 0.00124 -0.00159 -0.00561 AFIX 43 H180 2 0.220525 0.218038 0.455327 11.00000 -1.20000 AFIX 0 C181 1 0.245578 0.344793 0.473118 11.00000 0.02708 0.02461 = 0.03269 0.00658 -0.00138 -0.00052 AFIX 43 H181 2 0.237226 0.349384 0.506606 11.00000 -1.20000 AFIX 0 C182 1 0.267910 0.418461 0.455414 11.00000 0.02170 0.01946 = 0.02534 0.00263 -0.00331 -0.00020 C183 1 0.279321 0.504044 0.487186 11.00000 0.01846 0.02340 = 0.02279 0.00116 -0.00759 0.00245 C184 1 0.287349 0.508736 0.542218 11.00000 0.03212 0.01529 = 0.02486 -0.00262 -0.00894 0.00571 C185 1 0.267705 0.463763 0.579611 11.00000 0.03492 0.02345 = 0.02630 -0.00221 0.00105 0.00454 AFIX 43 H185 2 0.248312 0.429141 0.569091 11.00000 -1.20000 AFIX 0 C186 1 0.274719 0.466387 0.631429 11.00000 0.03626 0.01785 = 0.02612 -0.00301 -0.00488 0.00550 C187 1 0.302800 0.520528 0.647760 11.00000 0.05452 0.01766 = 0.02457 -0.00325 -0.00030 0.00533 C188 1 0.322937 0.564599 0.610438 11.00000 0.04166 0.02515 = 0.03029 -0.01016 -0.00801 0.00751 AFIX 43 H188 2 0.342061 0.600276 0.621232 11.00000 -1.20000 AFIX 0 C189 1 0.316695 0.559427 0.558457 11.00000 0.03526 0.01763 = 0.02859 -0.00096 -0.00137 0.00735 C190 1 0.338657 0.606030 0.520375 11.00000 0.03510 0.01385 = 0.03703 -0.00412 -0.00284 -0.00193 C191 1 0.374874 0.600527 0.515625 11.00000 0.03867 0.01219 = 0.03534 -0.00463 0.00140 0.00605 C192 1 0.396682 0.599427 0.556694 11.00000 0.03927 0.02515 = 0.04259 -0.01115 -0.00273 0.00397 AFIX 43 H192 2 0.387595 0.602395 0.589778 11.00000 -1.20000 AFIX 0 C193 1 0.429913 0.594391 0.552053 11.00000 0.04006 0.02952 = 0.04620 -0.00852 -0.00750 0.00282 AFIX 43 H193 2 0.443513 0.591271 0.581290 11.00000 -1.20000 AFIX 0 C194 1 0.443920 0.593820 0.504472 11.00000 0.02683 0.03128 = 0.06336 -0.01219 -0.00248 0.00254 AFIX 43 H194 2 0.467271 0.594715 0.500712 11.00000 -1.20000 AFIX 0 C195 1 0.423774 0.591941 0.462443 11.00000 0.03603 0.02867 = 0.04173 -0.01252 0.00034 0.00031 AFIX 43 H195 2 0.433785 0.591008 0.429958 11.00000 -1.20000 AFIX 0 C196 1 0.389578 0.591352 0.465459 11.00000 0.03814 0.01270 = 0.03573 -0.00335 -0.00370 0.00165 C197 1 0.213346 0.483481 0.700487 11.00000 0.05593 0.05050 = 0.02805 -0.00173 0.00639 0.00539 AFIX 137 H97J 2 0.197847 0.445228 0.721588 11.00000 -1.50000 H97K 2 0.201114 0.519173 0.673944 11.00000 -1.50000 H97L 2 0.225209 0.532659 0.721450 11.00000 -1.50000 AFIX 0 C198 1 0.219346 0.307239 0.629724 11.00000 0.05652 0.03380 = 0.04036 -0.00090 0.00690 -0.00730 AFIX 137 H98M 2 0.207185 0.258921 0.650787 11.00000 -1.50000 H98N 2 0.234579 0.270498 0.607527 11.00000 -1.50000 H98O 2 0.203708 0.346126 0.609158 11.00000 -1.50000 AFIX 0 C199 1 0.264561 0.310162 0.717820 11.00000 0.06317 0.03766 = 0.03798 0.00885 -0.00344 0.00335 AFIX 137 H99M 2 0.248792 0.289535 0.743988 11.00000 -1.50000 H99N 2 0.283029 0.346435 0.733510 11.00000 -1.50000 H99O 2 0.272932 0.250065 0.700305 11.00000 -1.50000 AFIX 0 C200 1 0.348352 0.439929 0.730704 11.00000 0.06078 0.05090 = 0.03797 -0.01015 -0.02000 0.02059 AFIX 137 H20S 2 0.336161 0.377315 0.737475 11.00000 -1.50000 H20T 2 0.360888 0.459392 0.760878 11.00000 -1.50000 H20U 2 0.363616 0.429115 0.702448 11.00000 -1.50000 AFIX 0 C201 1 0.286027 0.555955 0.763291 11.00000 0.05927 0.05466 = 0.03864 -0.01222 -0.00566 0.00305 AFIX 137 H21P 2 0.273963 0.492013 0.766628 11.00000 -1.50000 H21Q 2 0.270659 0.609687 0.753333 11.00000 -1.50000 H21R 2 0.296248 0.573323 0.795740 11.00000 -1.50000 AFIX 0 C202 1 0.341362 0.664879 0.714977 11.00000 0.07472 0.05339 = 0.03784 -0.01383 -0.00196 -0.01054 AFIX 137 H22P 2 0.347290 0.682144 0.749848 11.00000 -1.50000 H22Q 2 0.327223 0.718082 0.700900 11.00000 -1.50000 H22R 2 0.361492 0.658947 0.694584 11.00000 -1.50000 AFIX 0 C203 1 0.369526 0.313354 0.191827 11.00000 0.06466 0.04929 = 0.03254 -0.00419 -0.01519 -0.00762 AFIX 137 H23P 2 0.369723 0.262228 0.164997 11.00000 -1.50000 H23Q 2 0.388997 0.356945 0.188472 11.00000 -1.50000 H23R 2 0.349450 0.354445 0.188980 11.00000 -1.50000 AFIX 0 C204 1 0.403638 0.153682 0.258371 11.00000 0.09682 0.03341 = 0.05798 -0.01823 -0.02711 0.02484 AFIX 137 H24V 2 0.402464 0.108909 0.228896 11.00000 -1.50000 H24W 2 0.400893 0.113743 0.289302 11.00000 -1.50000 H24X 2 0.425165 0.187652 0.259002 11.00000 -1.50000 AFIX 0 C205 1 0.330948 0.183909 0.262039 11.00000 0.07267 0.03713 = 0.05481 -0.01513 0.00184 -0.00990 AFIX 137 H25S 2 0.331569 0.119939 0.243337 11.00000 -1.50000 H25T 2 0.313028 0.226302 0.248899 11.00000 -1.50000 H25U 2 0.327122 0.170136 0.297970 11.00000 -1.50000 AFIX 0 C206 1 0.469711 0.271769 0.323038 11.00000 0.04376 0.07458 = 0.05663 -0.01757 -0.00852 0.01456 AFIX 137 H26M 2 0.491614 0.268006 0.307323 11.00000 -1.50000 H26N 2 0.457122 0.210634 0.314762 11.00000 -1.50000 H26O 2 0.472155 0.277098 0.359802 11.00000 -1.50000 AFIX 0 C207 1 0.449892 0.396390 0.229054 11.00000 0.05017 0.08994 = 0.04101 0.00001 0.00513 0.01149 AFIX 137 H27S 2 0.472807 0.410183 0.219218 11.00000 -1.50000 H27T 2 0.435681 0.451824 0.217532 11.00000 -1.50000 H27U 2 0.442590 0.332887 0.213537 11.00000 -1.50000 AFIX 0 C208 1 0.472046 0.496650 0.322495 11.00000 0.04109 0.05786 = 0.05343 -0.00423 0.00061 0.00443 AFIX 137 H28V 2 0.493524 0.498220 0.305380 11.00000 -1.50000 H28W 2 0.475435 0.489890 0.359024 11.00000 -1.50000 H28X 2 0.460058 0.559524 0.315477 11.00000 -1.50000 AFIX 0 RESI 1 C60 PART 1 C1 1 0.332148 -0.112282 0.553880 11.00000 0.05894 0.05302 = 0.10029 -0.00259 0.01972 -0.03146 C2 1 0.329746 -0.097472 0.503372 11.00000 0.05661 0.05043 = 0.06706 -0.00813 -0.00786 -0.01454 C3 1 0.312866 -0.009947 0.482187 11.00000 0.03168 0.08432 = 0.09102 -0.02352 -0.01175 0.00215 C4 1 0.300312 0.062691 0.513868 11.00000 0.03459 0.06770 = 0.11494 -0.03341 -0.02273 0.00537 C5 1 0.303116 0.043641 0.570134 11.00000 0.03437 0.08791 = 0.14087 -0.05818 0.03547 -0.02633 C6 1 0.318347 -0.038913 0.587344 11.00000 0.04297 0.07222 = 0.08404 -0.00823 0.03116 -0.02738 C7 1 0.340730 -0.032702 0.629857 11.00000 0.08738 0.07432 = 0.07648 0.02227 0.04397 -0.01982 C8 1 0.367553 -0.095960 0.623969 11.00000 0.08816 0.07686 = 0.09412 0.06964 0.00327 -0.01788 C9 1 0.362128 -0.150544 0.572590 11.00000 0.06172 0.01625 = 0.12180 0.02807 -0.00724 -0.01550 C10 1 0.388042 -0.169225 0.545337 11.00000 0.11447 0.01492 = 0.10654 -0.00250 0.00731 0.00141 C11 1 0.386625 -0.154654 0.491146 11.00000 0.07325 0.02369 = 0.12652 -0.02612 0.01561 0.00417 C12 1 0.358652 -0.120896 0.469916 11.00000 0.07837 0.03195 = 0.08704 -0.03442 -0.02062 0.00226 C13 1 0.359361 -0.044633 0.429623 11.00000 0.06590 0.07539 = 0.06017 -0.03244 -0.01198 -0.00182 C14 1 0.331471 0.023283 0.437451 11.00000 0.07723 0.06515 = 0.05012 -0.00842 -0.03554 -0.01040 C15 1 0.334404 0.124350 0.427877 11.00000 0.08221 0.10188 = 0.03495 0.00202 -0.02217 0.01393 C16 1 0.319343 0.193769 0.461948 11.00000 0.07166 0.08879 = 0.06171 -0.01056 -0.04361 0.04008 C17 1 0.303290 0.166792 0.504438 11.00000 0.06621 0.07868 = 0.10769 -0.01852 -0.03833 0.03184 C18 1 0.309302 0.221472 0.553380 11.00000 0.06266 0.04523 = 0.09981 -0.01898 -0.00678 0.03199 C19 1 0.308580 0.145122 0.591304 11.00000 0.05470 0.10187 = 0.10692 -0.05357 0.02714 0.00745 C20 1 0.327823 0.148200 0.631494 11.00000 0.04577 0.10226 = 0.05962 -0.01338 0.02629 0.00795 C21 1 0.345823 0.059729 0.653297 11.00000 0.08581 0.06312 = 0.04663 0.00671 0.03767 -0.01120 C22 1 0.377557 0.092083 0.667877 11.00000 0.09281 0.09286 = 0.01654 0.00913 0.01093 -0.00396 C23 1 0.405423 0.025866 0.660209 11.00000 0.08544 0.11180 = 0.03049 0.03834 -0.02393 -0.02326 C24 1 0.398559 -0.072598 0.637166 11.00000 0.08333 0.05165 = 0.06768 0.04400 -0.01454 -0.00034 C25 1 0.426360 -0.097604 0.602289 11.00000 0.11472 0.06388 = 0.09386 0.03932 -0.01583 0.03834 C26 1 0.422638 -0.141070 0.559743 11.00000 0.06752 0.02900 = 0.17080 0.01901 -0.00501 0.02814 C27 1 0.439798 -0.108090 0.514044 11.00000 0.06830 0.06006 = 0.12558 -0.01998 0.00409 0.04151 C28 1 0.417495 -0.117502 0.472022 11.00000 0.08540 0.05005 = 0.13521 -0.04916 0.03541 0.01907 C29 1 0.418827 -0.043174 0.433447 11.00000 0.05840 0.05344 = 0.05568 -0.03019 0.01417 0.00433 C30 1 0.389293 -0.009579 0.413543 11.00000 0.08194 0.08044 = 0.05061 -0.04984 0.01280 -0.01023 C31 1 0.390761 0.098473 0.403307 11.00000 0.08226 0.10264 = 0.02096 -0.00223 0.00670 0.00319 C32 1 0.364359 0.166400 0.412020 11.00000 0.10103 0.11408 = 0.02960 0.02851 -0.01450 -0.00399 C33 1 0.370878 0.259479 0.433866 11.00000 0.11993 0.06094 = 0.03091 0.02203 -0.01368 0.02195 C34 1 0.344062 0.283766 0.467540 11.00000 0.12399 0.06947 = 0.08481 0.03645 -0.01792 0.04588 C35 1 0.347466 0.329699 0.510373 11.00000 0.10404 0.03350 = 0.08534 0.01128 -0.00914 0.02733 C36 1 0.330416 0.298178 0.553627 11.00000 0.10239 0.06779 = 0.09885 -0.01351 -0.00903 0.06703 C37 1 0.351904 0.307916 0.595776 11.00000 0.07732 0.04751 = 0.10006 -0.04193 0.00077 0.02515 C38 1 0.351295 0.234560 0.636359 11.00000 0.07019 0.05013 = 0.04294 -0.02042 0.02000 0.01165 C39 1 0.381435 0.199466 0.658363 11.00000 0.07895 0.09564 = 0.02758 -0.02758 0.01455 -0.02480 C40 1 0.410767 0.237503 0.640850 11.00000 0.09549 0.06213 = 0.04531 -0.03234 -0.00826 -0.01921 C41 1 0.439422 0.169232 0.633463 11.00000 0.06190 0.04790 = 0.06332 -0.00506 -0.03296 -0.00907 C42 1 0.436788 0.065208 0.641611 11.00000 0.07052 0.09421 = 0.05398 0.01145 -0.03149 -0.00663 C43 1 0.450666 -0.006509 0.608067 11.00000 0.04869 0.08296 = 0.11350 0.02143 -0.03916 0.02462 C44 1 0.466995 0.025053 0.567082 11.00000 0.02674 0.07046 = 0.15019 -0.00382 -0.01801 0.00247 C45 1 0.461388 -0.030258 0.515302 11.00000 0.03613 0.05409 = 0.09742 -0.00838 -0.00334 0.01982 C46 1 0.462333 0.045231 0.478205 11.00000 0.05022 0.12129 = 0.11023 -0.02746 0.04527 0.00756 C47 1 0.442419 0.042819 0.438140 11.00000 0.06285 0.13973 = 0.04166 -0.01749 0.02725 0.01977 C48 1 0.423826 0.130442 0.417953 11.00000 0.13422 0.05977 = 0.03219 0.00246 0.04907 -0.02345 C49 1 0.427721 0.226892 0.439708 11.00000 0.12753 0.10610 = 0.08768 0.06205 0.04970 -0.02290 C50 1 0.402041 0.285071 0.446826 11.00000 0.12212 0.05274 = 0.05492 0.04352 0.01953 0.00170 C51 1 0.407050 0.342198 0.498065 11.00000 0.11374 0.01915 = 0.10018 0.02820 0.00635 -0.01707 C52 1 0.381381 0.361073 0.524151 11.00000 0.18558 0.01095 = 0.09201 0.00566 0.02278 0.01952 C53 1 0.383595 0.348035 0.579357 11.00000 0.14145 0.01498 = 0.07813 -0.02506 0.01527 -0.00267 C54 1 0.411498 0.311891 0.601843 11.00000 0.08382 0.02259 = 0.08482 -0.01801 -0.02472 0.00188 C55 1 0.441211 0.290726 0.567773 11.00000 0.08650 0.03312 = 0.08524 -0.00321 -0.01387 -0.03421 C56 1 0.457864 0.200846 0.587998 11.00000 0.03519 0.05540 = 0.08532 -0.01632 -0.01065 -0.01338 C57 1 0.470659 0.127784 0.557376 11.00000 0.02603 0.08862 = 0.08568 -0.01906 -0.00080 -0.00984 C58 1 0.467800 0.146231 0.501358 11.00000 0.04688 0.08981 = 0.11323 -0.03115 0.03920 -0.03767 C59 1 0.451595 0.232492 0.482869 11.00000 0.08226 0.06219 = 0.06683 0.01036 0.01712 -0.03891 C60 1 0.437619 0.306508 0.517061 11.00000 0.09568 0.05374 = 0.07677 0.01333 0.00193 -0.04190 RESI 2 C60 AFIX 6 PART 2 10.5 C1 1 0.335250 -0.338277 0.884599 10.50000 0.03921 C2 1 0.315573 -0.343755 0.926888 10.50000 0.04939 C3 1 0.308642 -0.438280 0.952210 10.50000 0.03486 C4 1 0.323082 -0.526418 0.935574 10.50000 0.04271 C5 1 0.344266 -0.519408 0.888506 10.50000 0.04000 C6 1 0.349183 -0.428932 0.866241 10.50000 0.02658 C7 1 0.382873 -0.405242 0.847747 10.50000 0.05027 C8 1 0.388492 -0.300942 0.855857 10.50000 0.05589 C9 1 0.356712 -0.258033 0.880601 10.50000 0.05293 C10 1 0.360922 -0.187723 0.914116 10.50000 0.05195 C11 1 0.340373 -0.188680 0.959252 10.50000 0.05719 C12 1 0.318330 -0.262869 0.966350 10.50000 0.03296 C13 1 0.313768 -0.311888 1.015251 10.50000 0.04613 C14 1 0.308287 -0.418094 1.006515 10.50000 0.04971 C15 1 0.320759 -0.490078 1.038636 10.50000 0.06789 C16 1 0.334081 -0.580359 1.018019 10.50000 0.02907 C17 1 0.336048 -0.598604 0.968414 10.50000 0.04192 C18 1 0.367082 -0.641897 0.946004 10.50000 0.05486 C19 1 0.370753 -0.593590 0.898829 10.50000 0.04773 C20 1 0.400251 -0.568049 0.879313 10.50000 0.04821 C21 1 0.407729 -0.471054 0.854070 10.50000 0.06054 C22 1 0.439567 -0.439960 0.869834 10.50000 0.05470 C23 1 0.445693 -0.334759 0.878755 10.50000 0.03947 C24 1 0.418050 -0.264176 0.870209 10.50000 0.11375 C25 1 0.419002 -0.183866 0.909999 10.50000 0.06311 C26 1 0.393116 -0.146462 0.932061 10.50000 0.04860 C27 1 0.391924 -0.129895 0.986121 10.50000 0.05865 C28 1 0.359180 -0.154281 1.001940 10.50000 0.04937 C29 1 0.355297 -0.200835 1.050663 10.50000 0.05901 C30 1 0.332611 -0.277871 1.054989 10.50000 0.04850 C31 1 0.345102 -0.357149 1.088497 10.50000 0.05903 C32 1 0.340604 -0.460770 1.080259 10.50000 0.04574 C33 1 0.366724 -0.526429 1.087990 10.50000 0.08390 C34 1 0.365526 -0.604240 1.049708 10.50000 0.05255 C35 1 0.391426 -0.644204 1.028309 10.50000 0.03822 C36 1 0.392574 -0.661834 0.976585 10.50000 0.04855 C37 1 0.424670 -0.639200 0.959224 10.50000 0.03748 C38 1 0.430321 -0.592449 0.909519 10.50000 0.05636 C39 1 0.453819 -0.514454 0.904114 10.50000 0.04667 C40 1 0.471715 -0.483939 0.945149 10.50000 0.04712 C41 1 0.478253 -0.374424 0.953741 10.50000 0.03551 C42 1 0.464772 -0.300854 0.921976 10.50000 0.07249 C43 1 0.450713 -0.210257 0.942060 10.50000 0.07024 C44 1 0.449791 -0.194232 0.991213 10.50000 0.04917 C45 1 0.417830 -0.149684 1.016287 10.50000 0.06184 C46 1 0.414702 -0.197785 1.062602 10.50000 0.05349 C47 1 0.385304 -0.224276 1.081186 10.50000 0.05481 C48 1 0.377092 -0.322483 1.105306 10.50000 0.06647 C49 1 0.402359 -0.394313 1.112271 10.50000 0.04808 C50 1 0.396304 -0.491041 1.103509 10.50000 0.04632 C51 1 0.427922 -0.538191 1.079038 10.50000 0.04280 C52 1 0.423905 -0.607907 1.046030 10.50000 0.05720 C53 1 0.445058 -0.606745 1.001271 10.50000 0.04976 C54 1 0.467747 -0.530677 0.993017 10.50000 0.03426 C55 1 0.470854 -0.449889 1.034232 10.50000 0.04189 C56 1 0.477167 -0.353263 1.008483 10.50000 0.03723 C57 1 0.463162 -0.265260 1.024361 10.50000 0.03987 C58 1 0.441769 -0.271152 1.070720 10.50000 0.03776 C59 1 0.436099 -0.366138 1.094612 10.50000 0.12244 C60 1 0.450756 -0.457302 1.075548 10.50000 0.04113 AFIX 6 PART 3 10.5 RESI 3 C60 C1 1 0.370678 -0.653634 0.965181 10.50000 0.03657 C2 1 0.391173 -0.638833 0.924384 10.50000 0.03237 C3 1 0.381677 -0.577522 0.881543 10.50000 0.03553 C4 1 0.351825 -0.527702 0.881558 10.50000 0.05254 C5 1 0.329321 -0.546019 0.926379 10.50000 0.04377 C6 1 0.339530 -0.605708 0.964629 10.50000 0.04084 C7 1 0.332186 -0.572704 1.016967 10.50000 0.08606 C8 1 0.359268 -0.600841 1.047674 10.50000 0.05152 C9 1 0.384612 -0.653832 1.012587 10.50000 0.03747 C10 1 0.415523 -0.638114 1.022704 10.50000 0.04590 C11 1 0.438469 -0.623722 0.980968 10.50000 0.04804 C12 1 0.427418 -0.623774 0.933262 10.50000 0.03111 C13 1 0.438833 -0.550715 0.895813 10.50000 0.06825 C14 1 0.411007 -0.522166 0.865011 10.50000 0.04617 C15 1 0.407251 -0.424970 0.847765 10.50000 0.06759 C16 1 0.375247 -0.381153 0.847500 10.50000 0.05981 C17 1 0.348283 -0.428569 0.864544 10.50000 0.09718 C18 1 0.324006 -0.374058 0.897748 10.50000 0.05586 C19 1 0.313328 -0.446451 0.933303 10.50000 0.06225 C20 1 0.306502 -0.423822 0.981701 10.50000 0.05220 C21 1 0.316533 -0.485114 1.025791 10.50000 0.06126 C22 1 0.326673 -0.417899 1.064422 10.50000 0.06562 C23 1 0.354264 -0.444481 1.095630 10.50000 0.05111 C24 1 0.370383 -0.542492 1.085727 10.50000 0.04638 C25 1 0.406883 -0.530327 1.092243 10.50000 0.04224 C26 1 0.428958 -0.572337 1.063558 10.50000 0.05886 C27 1 0.457450 -0.517226 1.045208 10.50000 0.06552 C28 1 0.463296 -0.551265 0.994831 10.50000 0.07904 C29 1 0.475110 -0.478241 0.958885 10.50000 0.05592 C30 1 0.462229 -0.481571 0.910782 10.50000 0.06786 C31 1 0.457411 -0.379234 0.891091 10.50000 0.05442 C32 1 0.430280 -0.349359 0.861906 10.50000 0.05325 C33 1 0.415133 -0.257649 0.871671 10.50000 0.03517 C34 1 0.379927 -0.269655 0.864931 10.50000 0.04979 C35 1 0.357556 -0.225616 0.892699 10.50000 0.05173 C36 1 0.329883 -0.277493 0.909798 10.50000 0.06882 C37 1 0.323019 -0.245771 0.959575 10.50000 0.09231 C38 1 0.310572 -0.316585 0.997998 10.50000 0.06630 C39 1 0.323078 -0.313407 1.047714 10.50000 0.05988 C40 1 0.346377 -0.242916 1.060160 10.50000 0.07944 C41 1 0.374763 -0.271111 1.093106 10.50000 0.06036 C42 1 0.379182 -0.370612 1.109466 10.50000 0.08484 C43 1 0.411116 -0.416676 1.109176 10.50000 0.07151 C44 1 0.437223 -0.366700 1.092930 10.50000 0.02699 C45 1 0.463119 -0.420415 1.057936 10.50000 0.05651 C46 1 0.473384 -0.348085 1.023401 10.50000 0.08910 C47 1 0.479553 -0.371193 0.975237 10.50000 0.05817 C48 1 0.468831 -0.312133 0.930426 10.50000 0.06161 C49 1 0.452020 -0.220135 0.937885 10.50000 0.04629 C50 1 0.426454 -0.197198 0.908927 10.50000 0.04645 C51 1 0.400274 -0.142211 0.942602 10.50000 0.05072 C52 1 0.369704 -0.157213 0.932664 10.50000 0.05449 C53 1 0.346896 -0.170056 0.975001 10.50000 0.05306 C54 1 0.357773 -0.171007 1.024402 10.50000 0.04510 C55 1 0.394745 -0.153096 1.032965 10.50000 0.05148 C56 1 0.404614 -0.217126 1.075816 10.50000 0.05013 C57 1 0.434035 -0.266941 1.076566 10.50000 0.06410 C58 1 0.456504 -0.250419 1.032076 10.50000 0.05460 C59 1 0.446087 -0.188132 0.991130 10.50000 0.07168 C60 1 0.414406 -0.139392 0.991558 10.50000 0.04578 RESI 0 AFIX 6 PART 4 10.75 C209 1 0.507148 0.234197 0.900711 10.75000 0.04931 AFIX 137 H20A 2 0.501797 0.306267 0.903629 10.75000 -1.50000 H20B 2 0.529997 0.226562 0.889013 10.75000 -1.50000 H20C 2 0.504668 0.201687 0.933791 10.75000 -1.50000 AFIX 5 C210 1 0.484046 0.185084 0.863327 10.75000 0.04413 C211 1 0.477358 0.081121 0.865596 10.75000 0.05228 AFIX 43 H211 2 0.487124 0.041439 0.891549 10.75000 -1.20000 AFIX 5 C212 1 0.456564 0.034932 0.830309 10.75000 0.05837 AFIX 43 H212 2 0.452299 -0.035615 0.832421 10.75000 -1.20000 AFIX 5 C213 1 0.442043 0.092252 0.791949 10.75000 0.07566 AFIX 43 H213 2 0.427943 0.060967 0.767857 10.75000 -1.20000 AFIX 5 C214 1 0.448406 0.195941 0.789275 10.75000 0.06917 AFIX 43 H214 2 0.438578 0.235449 0.763311 10.75000 -1.20000 AFIX 5 C215 1 0.469190 0.241670 0.824693 10.75000 0.05561 AFIX 43 H215 2 0.473329 0.312286 0.822570 10.75000 -1.20000 AFIX 66 PART 5 10.25 C216 1 0.484441 0.243437 0.855080 10.25000 0.05671 AFIX 43 H216 2 0.501202 0.268253 0.876964 10.25000 -1.20000 AFIX 65 C217 1 0.475799 0.141691 0.856257 10.25000 0.12040 AFIX 43 H217 2 0.486653 0.096968 0.878946 10.25000 -1.20000 AFIX 65 C218 1 0.451275 0.105381 0.824237 10.25000 0.14836 AFIX 43 H218 2 0.445368 0.035842 0.825041 10.25000 -1.20000 AFIX 65 C219 1 0.435394 0.170817 0.791039 10.25000 0.49805 AFIX 43 H219 2 0.418633 0.146001 0.769155 10.25000 -1.20000 AFIX 65 C220 1 0.444036 0.272564 0.789861 10.25000 0.09646 AFIX 43 H220 2 0.433182 0.317286 0.767172 10.25000 -1.20000 AFIX 65 C221 1 0.468560 0.308874 0.821881 10.25000 0.11342 AFIX 43 H221 2 0.474466 0.378413 0.821076 10.25000 -1.20000 AFIX 66 PART 6 10.5 C222 1 0.519458 0.286052 0.166173 10.50000 0.08046 AFIX 43 H222 2 0.507095 0.317487 0.139989 10.50000 -1.20000 AFIX 65 C223 1 0.544899 0.338508 0.189841 10.50000 0.08046 AFIX 43 H223 2 0.549924 0.405794 0.179832 10.50000 -1.20000 AFIX 65 C224 1 0.562987 0.292515 0.228152 10.50000 0.08046 AFIX 43 H224 2 0.580374 0.328366 0.244328 10.50000 -1.20000 AFIX 65 C225 1 0.555634 0.194065 0.242796 10.50000 0.08046 AFIX 43 H225 2 0.567997 0.162631 0.268980 10.50000 -1.20000 AFIX 65 C226 1 0.530193 0.141608 0.219129 10.50000 0.08046 AFIX 43 H226 2 0.525168 0.074322 0.229137 10.50000 -1.20000 AFIX 65 C227 1 0.512105 0.187600 0.180817 10.50000 0.08046 AFIX 43 H227 2 0.494717 0.151748 0.164642 10.50000 -1.20000 AFIX 6 PART 7 10.5 C228 1 0.498269 0.276335 0.125827 10.50000 0.08928 AFIX 137 H22I 2 0.489473 0.218777 0.144914 10.50000 -1.50000 H22J 2 0.511741 0.251471 0.097655 10.50000 -1.50000 H22K 2 0.479923 0.316878 0.112608 10.50000 -1.50000 AFIX 5 C229 1 0.519295 0.340742 0.160131 10.50000 0.08928 C230 1 0.518214 0.446613 0.157299 10.50000 0.08928 AFIX 43 H230 2 0.503633 0.478139 0.133967 10.50000 -1.20000 AFIX 5 C231 1 0.538225 0.506474 0.188224 10.50000 0.08928 AFIX 43 H231 2 0.537191 0.578102 0.185757 10.50000 -1.20000 AFIX 5 C232 1 0.559748 0.461273 0.222759 10.50000 0.08928 AFIX 43 H232 2 0.573408 0.501852 0.243788 10.50000 -1.20000 AFIX 5 C233 1 0.561027 0.355908 0.226127 10.50000 0.08928 AFIX 43 H233 2 0.575580 0.324602 0.249573 10.50000 -1.20000 AFIX 5 C234 1 0.540956 0.296482 0.195101 10.50000 0.08928 AFIX 43 H234 2 0.541995 0.224877 0.197731 10.50000 -1.20000 PART 0 HKLF 4 REM mn2076n in Pca2(1) 2TMS4-TBQ.2C60.1.25toluene.0.75benzene REM R1 = 0.0919 for 21177 Fo > 4sig(Fo) and 0.1105 for all 26045 data REM 1603 parameters refined using 1 restraints END WGHT 0.1415 25.7866 REM Highest difference peak 0.793, deepest hole -0.420, 1-sigma level 0.097 Q1 1 0.3590 -0.1570 0.9577 11.00000 0.05 0.79 Q2 1 0.4246 -0.6409 1.0068 11.00000 0.05 0.78 Q3 1 0.4520 -0.3974 1.0776 11.00000 0.05 0.75 Q4 1 0.4065 -0.6368 0.9243 11.00000 0.05 0.74 Q5 1 0.3570 0.3409 0.5588 11.00000 0.05 0.72 Q6 1 0.3755 -0.1662 1.0396 11.00000 0.05 0.69 Q7 1 0.3972 -0.1402 0.6008 11.00000 0.05 0.67 Q8 1 0.5169 0.2414 0.1711 11.00000 0.05 0.66 Q9 1 0.3223 0.2496 0.4993 11.00000 0.05 0.66 Q10 1 0.3950 -0.3552 0.8512 11.00000 0.05 0.66 Q11 1 0.4151 -0.1483 0.5139 11.00000 0.05 0.66 Q12 1 0.4519 -0.0673 0.5699 11.00000 0.05 0.65 Q13 1 0.4035 0.1158 0.6682 11.00000 0.05 0.65 Q14 1 0.3988 -0.6602 1.0121 11.00000 0.05 0.65 Q15 1 0.3967 0.2252 0.4269 11.00000 0.05 0.63 Q16 1 0.3672 -0.5640 0.8816 11.00000 0.05 0.62 Q17 1 0.4465 0.1256 0.4438 11.00000 0.05 0.61 Q18 1 0.3903 -0.2825 1.0998 11.00000 0.05 0.61 Q19 1 0.3831 -0.4504 1.1083 11.00000 0.05 0.60 Q20 1 0.3524 -0.3021 1.0902 11.00000 0.05 0.58 ;