#------------------------------------------------------------------------------ #$Date: 2021-07-23 04:42:54 +0300 (Fri, 23 Jul 2021) $ #$Revision: 267707 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564224.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1564224 loop_ _publ_author_name 'Nagai, Akira' 'Nishimura, Ryo' 'Hattori, Yohei' 'Hatano, Eri' 'Fujimoto, Ayako' 'Morimoto, Masakazu' 'Yasuda, Nobuhiro' 'Kamada, Kenji' 'Sotome, Hikaru' 'Miyasaka, Hiroshi' 'Yokojima, Satoshi' 'Nakamura, Shinichiro' 'Uchida, Kingo' _publ_section_title ; Molecular crystalline capsules that release their contents by light ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC03394H _journal_year 2021 _chemical_formula_sum 'C33 H34 F6 S2 Si2' _chemical_formula_weight 664.90 _chemical_melting_point 452.8(6) _chemical_name_systematic 1,2-Bis(2-methyl-5-(phenyl-3-trimethylsilyl)thien-3-yl)perfluorocyclopentene _chemical_properties_physical Photo-sensitive _space_group_crystal_system orthorhombic _space_group_IT_number 60 _space_group_name_Hall '-P 2n 2ab' _space_group_name_H-M_alt 'P b c n' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2020-02-12 deposited with the CCDC. 2021-07-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 18.2035(10) _cell_length_b 10.9561(6) _cell_length_c 33.7120(17) _cell_measurement_reflns_used 97399 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 15.618 _cell_measurement_theta_min 0.705 _cell_volume 6723.5(6) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 173(2) _diffrn_detector_area_resol_mean 5.814 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'PILATUS3 X CdTe 1M' _diffrn_measurement_method \w _diffrn_radiation_monochromator Si_311 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.4146 _diffrn_reflns_av_R_equivalents 0.0596 _diffrn_reflns_av_unetI/netI 0.0310 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_number 97399 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 14.404 _diffrn_reflns_theta_max 15.618 _diffrn_reflns_theta_min 0.705 _diffrn_source 'SPring-8 BL02B1' _exptl_absorpt_coefficient_mu 0.076 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.314 _exptl_crystal_description 'hollow crystal' _exptl_crystal_F_000 2768 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: hexane' _exptl_crystal_size_max 0.442 _exptl_crystal_size_mid 0.186 _exptl_crystal_size_min 0.037 _refine_diff_density_max 0.455 _refine_diff_density_min -0.304 _refine_diff_density_rms 0.046 _refine_ls_extinction_coef 0.0017(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 452 _refine_ls_number_reflns 7719 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.034 _refine_ls_R_factor_all 0.0429 _refine_ls_R_factor_gt 0.0353 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0718P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1048 _refine_ls_wR_factor_ref 0.1087 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6302 _reflns_number_total 7719 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc03394h12.cif _cod_data_source_block m_trimethyl_BPEA_11 _cod_depositor_comments ; The following automatic conversions were performed: data item '_chemical_melting_point' value '452.2-453.3' was changed to '452.8(6)' -- the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 1564224 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.967 _shelx_estimated_absorpt_t_max 0.997 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL m_trimethyl_BPEA_11 CELL 0.414600 18.20352 10.95615 33.71203 90.00000 90.00000 90.00000 ZERR 8 0.00095 0.00056 0.00170 0.00000 0.00000 0.00000 LATT 1 SYMM 0.5-x, 0.5-y, 0.5+z SYMM -x, y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H F Si S DISP $C -0.00003 0.00049 5.18032!source kissel DISP $H -0.00003 0.00000 0.64203!source kissel DISP $F 0.00372 0.00318 14.48180!source kissel DISP $Si 0.02732 0.02325 66.96255!source kissel DISP $S 0.04512 0.04142 112.34778!source kissel UNIT 264 272 48 16 16 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! L.S. 30 BOND FMAP 2 PLAN 20 TEMP -100 SIZE 0.4423 0.186 0.0369 CONF BOND $H HTAB ACTA WGHT 0.071800 EXTI 0.001748 FVAR 0.19712 0.54381 C1 1 0.189948 0.600667 -0.034612 11.00000 0.04548 0.03114 = 0.04727 0.00779 0.01124 0.00969 AFIX 137 H1A 2 0.224278 0.615168 -0.012721 11.00000 -1.50000 H1B 2 0.213135 0.547536 -0.054365 11.00000 -1.50000 H1C 2 0.145471 0.561294 -0.024388 11.00000 -1.50000 AFIX 0 C2 1 0.170104 0.719376 -0.053427 11.00000 0.03185 0.02984 = 0.03282 0.00219 0.00410 0.00199 C3 1 0.109331 0.792290 -0.048455 11.00000 0.02777 0.02858 = 0.02921 0.00104 -0.00020 0.00012 C4 1 0.110114 0.896592 -0.073885 11.00000 0.02867 0.03082 = 0.03119 0.00361 -0.00041 0.00125 AFIX 43 H4 2 0.071787 0.955415 -0.074461 11.00000 -1.20000 AFIX 0 C5 1 0.171051 0.903674 -0.097230 11.00000 0.03058 0.03026 = 0.03135 0.00184 -0.00008 -0.00141 C6 1 0.189998 0.997220 -0.126780 11.00000 0.03218 0.03279 = 0.03005 0.00205 -0.00050 -0.00485 C7 1 0.139141 1.086749 -0.137273 11.00000 0.03016 0.04602 = 0.03882 0.00900 -0.00189 -0.00312 AFIX 43 H7 2 0.092018 1.087455 -0.125164 11.00000 -1.20000 AFIX 0 C8 1 0.156765 1.174459 -0.165151 11.00000 0.03665 0.05157 = 0.04651 0.01753 -0.00616 -0.00025 AFIX 43 H8 2 0.121563 1.234660 -0.172223 11.00000 -1.20000 AFIX 0 C9 1 0.225474 1.175151 -0.182860 11.00000 0.04138 0.05403 = 0.03662 0.01648 -0.00354 -0.00952 AFIX 43 H9 2 0.236721 1.235770 -0.202072 11.00000 -1.20000 AFIX 0 C10 1 0.278170 1.088610 -0.172964 11.00000 0.03720 0.04838 = 0.03224 0.00424 0.00064 -0.00854 C11 1 0.258977 1.000177 -0.144800 11.00000 0.03282 0.03829 = 0.03669 0.00315 0.00180 -0.00176 AFIX 43 H11 2 0.294206 0.940037 -0.137711 11.00000 -1.20000 AFIX 0 C12 1 0.379825 0.973627 -0.234342 11.00000 0.07843 0.08325 = 0.07282 0.01913 0.03577 0.01789 AFIX 137 H12A 2 0.429191 0.975695 -0.245920 11.00000 -1.50000 H12B 2 0.343338 0.989689 -0.255070 11.00000 -1.50000 H12C 2 0.370820 0.893004 -0.222729 11.00000 -1.50000 AFIX 0 C13 1 0.387514 1.245894 -0.217848 11.00000 0.07245 0.09010 = 0.09131 0.01632 0.02399 -0.03192 AFIX 137 H13A 2 0.378909 1.309363 -0.197898 11.00000 -1.50000 H13B 2 0.353376 1.257106 -0.240029 11.00000 -1.50000 H13C 2 0.438138 1.251711 -0.227556 11.00000 -1.50000 AFIX 0 C14 1 0.440529 1.062994 -0.155319 11.00000 0.03719 0.23246 = 0.08990 0.03344 -0.00925 -0.01237 AFIX 137 H14A 2 0.442025 1.132960 -0.137226 11.00000 -1.50000 H14B 2 0.489173 1.050955 -0.167143 11.00000 -1.50000 H14C 2 0.426386 0.989590 -0.140566 11.00000 -1.50000 AFIX 0 C15 1 0.189864 0.904215 0.026709 11.00000 0.04460 0.02929 = 0.04440 0.00614 -0.00925 -0.00758 AFIX 137 H15A 2 0.220976 0.889709 0.003459 11.00000 -1.50000 H15B 2 0.215297 0.958984 0.045138 11.00000 -1.50000 H15C 2 0.143552 0.941736 0.018283 11.00000 -1.50000 AFIX 0 C16 1 0.174267 0.785670 0.046900 11.00000 0.03056 0.02595 = 0.03195 0.00100 -0.00212 -0.00011 C17 1 0.114944 0.708407 0.043545 11.00000 0.02681 0.02604 = 0.02899 0.00045 0.00010 0.00142 C18 1 0.119957 0.606325 0.069747 11.00000 0.02662 0.02826 = 0.03013 0.00195 0.00040 -0.00006 AFIX 43 H18 2 0.083305 0.544812 0.071410 11.00000 -1.20000 AFIX 0 C19 1 0.182302 0.605485 0.092145 11.00000 0.02705 0.02569 = 0.02966 0.00062 0.00210 0.00056 C20 1 0.204543 0.517579 0.122697 11.00000 0.02919 0.02734 = 0.02761 -0.00009 0.00089 0.00302 C21 1 0.152959 0.438376 0.139126 11.00000 0.02731 0.04098 = 0.03476 0.00492 0.00132 -0.00082 AFIX 43 H21 2 0.103306 0.441370 0.130505 11.00000 -1.20000 AFIX 0 C22 1 0.173743 0.355493 0.167911 11.00000 0.03613 0.04573 = 0.03931 0.01188 0.00325 -0.00454 AFIX 43 H22 2 0.138209 0.301971 0.179019 11.00000 -1.20000 AFIX 0 C23 1 0.245993 0.349824 0.180701 11.00000 0.03928 0.04266 = 0.03424 0.01105 -0.00132 0.00064 AFIX 43 H23 2 0.259424 0.291881 0.200371 11.00000 -1.20000 AFIX 0 C24 1 0.299494 0.427960 0.165147 11.00000 0.03242 0.03551 = 0.03024 0.00171 -0.00253 0.00257 C25 1 0.276885 0.511162 0.136247 11.00000 0.02933 0.02963 = 0.03217 0.00237 -0.00032 -0.00063 AFIX 43 H25 2 0.312164 0.565592 0.125369 11.00000 -1.20000 AFIX 0 C26 1 0.435916 0.269013 0.166214 11.00000 0.04701 0.06049 = 0.16631 -0.02819 -0.02014 0.01200 AFIX 137 H26A 2 0.441298 0.268496 0.137290 11.00000 -1.50000 H26B 2 0.402956 0.202798 0.174289 11.00000 -1.50000 H26C 2 0.484120 0.257342 0.178590 11.00000 -1.50000 AFIX 0 C27 1 0.452286 0.542814 0.161896 11.00000 0.03511 0.06608 = 0.18013 0.04056 -0.00902 -0.00378 AFIX 137 H27A 2 0.503449 0.533926 0.170467 11.00000 -1.50000 H27B 2 0.432718 0.620601 0.171609 11.00000 -1.50000 H27C 2 0.449990 0.541264 0.132857 11.00000 -1.50000 AFIX 0 C28 1 0.396904 0.423558 0.236944 11.00000 0.06635 0.27653 = 0.05081 -0.01003 -0.01958 -0.00804 AFIX 137 H28A 2 0.367912 0.355637 0.247561 11.00000 -1.50000 H28B 2 0.375210 0.501063 0.245509 11.00000 -1.50000 H28C 2 0.447433 0.417875 0.246802 11.00000 -1.50000 AFIX 0 C29 1 0.049411 0.767405 -0.020606 11.00000 0.02489 0.02682 = 0.03211 0.00188 -0.00091 0.00118 C30 1 -0.028524 0.783797 -0.034114 11.00000 0.02934 0.06084 = 0.03722 0.01180 -0.00142 0.00601 C31 1 -0.076671 0.744770 0.000563 11.00000 0.02513 0.04337 = 0.04885 0.01189 -0.00001 0.00044 C32 1 -0.023835 0.703982 0.032810 11.00000 0.02832 0.07141 = 0.03729 0.01437 0.00210 -0.00088 C33 1 0.052038 0.727949 0.017354 11.00000 0.02403 0.02705 = 0.03224 0.00263 0.00073 0.00044 PART 1 F1A 3 -0.043985 0.687284 -0.062820 21.00000 0.04246 0.07057 = 0.04994 -0.01717 -0.01032 -0.00724 F2A 3 -0.047884 0.881453 -0.050936 21.00000 0.03243 0.06109 = 0.05864 0.03451 -0.00181 0.00789 F3A 3 -0.135352 0.678028 -0.005175 21.00000 0.03195 0.08158 = 0.06875 0.02961 -0.01205 -0.01941 F4A 3 -0.102368 0.853896 0.017224 21.00000 0.05762 0.05989 = 0.05589 0.01154 0.01189 0.02825 F5A 3 -0.032785 0.567478 0.032014 21.00000 0.03504 0.04343 = 0.07990 0.02781 -0.00714 -0.00920 F6A 3 -0.037325 0.728231 0.069240 21.00000 0.03654 0.09242 = 0.03536 0.00683 0.00804 0.00800 PART 2 F1B 3 -0.043564 0.754967 -0.069426 -21.00000 0.03591 0.09849 = 0.03598 0.00671 -0.00796 -0.00675 F2B 3 -0.038712 0.920575 -0.034439 -21.00000 0.03510 0.04764 = 0.08798 0.03180 0.00756 0.01272 F3B 3 -0.102682 0.634297 -0.014445 -21.00000 0.06054 0.05630 = 0.05390 0.00885 -0.01080 -0.02599 F4B 3 -0.133771 0.810934 0.007763 -21.00000 0.03170 0.07785 = 0.06362 0.02174 0.01127 0.02279 F5B 3 -0.038137 0.612447 0.051523 -21.00000 0.03132 0.07190 = 0.06537 0.04287 0.00032 -0.00827 F6B 3 -0.036468 0.806727 0.061915 -21.00000 0.04232 0.08570 = 0.04787 -0.02230 0.01036 0.00895 PART 0 S1 5 0.227721 0.780266 -0.088484 11.00000 0.03403 0.03401 = 0.03961 0.00492 0.00988 0.00510 S2 5 0.235341 0.731537 0.081403 11.00000 0.02983 0.02913 = 0.03616 0.00289 -0.00650 -0.00365 SI1 4 0.372472 1.092255 -0.195062 11.00000 0.03780 0.08197 = 0.05334 0.01652 0.01123 -0.00852 SI2 4 0.397197 0.416191 0.182118 11.00000 0.03259 0.04412 = 0.03806 0.00227 -0.00788 0.00242 HKLF 4 1 0 1 0 1 0 0 0 0 -1 REM m_trimethyl_BPEA_11 REM R1 = 0.0353 for 6302 Fo > 4sig(Fo) and 0.0429 for all 7719 data REM 452 parameters refined using 0 restraints END WGHT 0.0718 0.0000 REM Instructions for potential hydrogen bonds EQIV $1 -x, -y+1, -z HTAB C1 F5A_$1 HTAB C1 F3B_$1 HTAB C4 F2A HTAB C4 F2B EQIV $2 -x, -y+2, -z HTAB C15 F2B_$2 HTAB C18 F5A HTAB C18 F5B REM Highest difference peak 0.455, deepest hole -0.304, 1-sigma level 0.046 Q1 1 0.3945 1.0601 -0.1779 11.00000 0.05 0.45 Q2 1 0.4105 1.2303 -0.1915 11.00000 0.05 0.33 Q3 1 0.0151 0.7747 -0.0255 11.00000 0.05 0.30 Q4 1 0.0212 0.7172 0.0241 11.00000 0.05 0.30 Q5 1 0.4409 0.3276 0.1397 11.00000 0.05 0.30 Q6 1 0.1128 0.6613 0.0557 11.00000 0.05 0.27 Q7 1 0.4012 0.5079 0.2226 11.00000 0.05 0.27 Q8 1 -0.0541 0.7599 -0.0191 11.00000 0.05 0.27 Q9 1 0.2879 0.4638 0.1489 11.00000 0.05 0.27 Q10 1 0.1091 0.8437 -0.0585 11.00000 0.05 0.26 Q11 1 0.2757 0.4029 0.1706 11.00000 0.05 0.25 Q12 1 0.0537 0.7460 -0.0008 11.00000 0.05 0.24 Q13 1 -0.0556 0.7294 0.0190 11.00000 0.05 0.24 Q14 1 0.2765 1.0560 -0.1562 11.00000 0.05 0.24 Q15 1 0.2202 0.9963 -0.1335 11.00000 0.05 0.23 Q16 1 0.0839 0.7198 0.0309 11.00000 0.05 0.23 Q17 1 0.1907 0.5615 0.1070 11.00000 0.05 0.23 Q18 1 0.1816 0.4778 0.1302 11.00000 0.05 0.23 Q19 1 0.1818 0.9543 -0.1084 11.00000 0.05 0.23 Q20 1 0.2323 0.8347 -0.0471 11.00000 0.05 0.22 ; _shelx_res_checksum 35706 _shelx_hkl_file ; 0 0 2 3764.59 94.64 0 0 2 6242.23 172.71 0 0 3 0.19 0.31 0 0 3 -0.14 1.73 0 0 4 17.40 1.01 0 0 4 15.79 3.33 0 0 5 0.03 0.50 0 0 -5 -0.17 1.52 0 0 5 0.72 4.04 0 0 6 2568.96 67.36 0 0 -6 2480.15 81.20 0 0 6 2483.20 86.71 0 0 7 0.06 0.70 0 0 -7 -0.17 2.49 0 0 7 1.02 4.18 0 0 8 4045.39 109.75 0 0 -8 4834.69 155.57 0 0 8 4522.03 159.33 0 0 9 -0.02 0.77 0 0 -9 1.20 2.40 0 0 9 -1.88 3.68 0 0 10 1092.63 31.59 0 0 -10 1430.97 54.48 0 0 10 1071.18 51.15 0 0 11 0.47 0.91 0 0 11 1.40 5.04 0 0 12 1406.46 40.85 0 0 -12 1326.61 38.56 0 0 14 66.12 3.75 0 0 -14 72.27 3.90 0 0 14 81.60 12.02 0 0 -15 -0.47 1.68 0 0 15 -2.52 7.88 0 0 -16 93.91 7.39 0 0 16 129.91 16.26 0 0 -17 -0.21 1.37 0 0 17 -3.09 5.24 0 0 18 813.80 26.92 0 0 -18 778.86 33.13 0 0 18 935.48 58.78 0 0 19 -0.14 0.68 0 0 -19 -0.41 2.12 0 0 19 2.22 6.19 0 0 20 528.07 19.36 0 0 -20 522.84 18.64 0 0 -20 494.34 24.34 0 0 20 477.88 38.36 0 0 21 0.22 0.72 0 0 -21 -0.09 0.64 0 0 -21 -0.73 1.73 0 0 21 0.86 8.46 0 0 22 765.44 27.14 0 0 -22 802.49 27.42 0 0 -22 926.70 40.29 0 0 22 747.81 53.26 0 0 23 -0.26 0.71 0 0 -23 0.05 1.15 0 0 -23 0.14 1.97 0 0 23 -2.54 9.20 0 0 24 71.45 4.88 0 0 -24 73.52 4.63 0 0 -24 76.01 7.86 0 0 24 52.11 12.46 0 0 25 0.35 0.77 0 0 -25 0.15 0.97 0 0 -25 0.18 1.68 0 0 25 0.68 6.63 0 0 26 10.05 1.63 0 0 -26 9.61 1.58 0 0 -26 12.01 3.21 0 0 26 9.98 12.76 0 0 27 0.26 1.06 0 0 -27 -0.56 1.01 0 0 -27 -0.04 1.72 0 0 27 -0.61 8.27 0 0 28 37.16 3.41 0 0 -28 39.30 3.36 0 0 -28 34.76 4.17 0 0 28 28.98 15.47 0 0 29 0.50 1.27 0 0 -29 -0.43 0.94 0 0 -29 0.25 1.82 0 0 29 0.35 7.32 0 0 30 7.55 1.69 0 0 -30 8.40 1.56 0 0 -30 8.54 2.26 0 0 30 9.82 8.98 0 0 31 -0.05 1.11 0 0 31 6.14 13.13 0 0 32 5.23 1.38 0 0 -32 5.40 1.36 0 0 -32 6.44 2.58 0 0 32 6.22 9.55 0 0 33 0.47 1.26 0 0 -33 0.26 0.81 0 0 -33 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9.32 -2 0 14 198.96 6.90 2 0 -14 191.82 6.52 2 0 -14 205.27 8.40 2 0 14 206.95 23.56 2 0 15 425.24 16.49 -2 0 -15 424.27 16.22 -2 0 15 445.89 13.82 2 0 -15 446.20 13.54 2 0 -15 427.67 15.36 -2 0 15 433.00 17.32 -2 0 -15 422.83 33.39 2 0 15 430.48 38.74 2 0 16 166.23 8.19 -2 0 -16 162.23 7.92 -2 0 16 172.43 6.48 2 0 -16 171.88 6.28 2 0 -16 174.44 7.77 -2 0 -16 173.91 19.71 2 0 16 173.79 21.89 2 0 17 543.09 20.50 -2 0 -17 575.61 21.15 -2 0 17 540.37 17.23 2 0 -17 542.53 16.64 2 0 -17 536.34 18.95 -2 0 17 587.92 25.64 -2 0 -17 610.21 43.73 2 0 17 534.43 44.13 2 0 18 89.45 5.49 -2 0 -18 92.92 5.53 -2 0 18 87.97 4.22 2 0 -18 89.60 3.98 2 0 -18 91.53 5.02 -2 0 18 89.93 7.12 -2 0 -18 99.28 15.33 2 0 18 94.58 20.25 2 0 19 432.05 17.41 -2 0 -19 412.43 16.64 -2 0 19 390.60 13.37 2 0 -19 406.89 13.35 2 0 -19 408.46 15.72 -2 0 19 375.92 19.29 -2 0 -19 462.87 37.97 2 0 19 423.36 39.99 2 0 20 3.43 1.20 -2 0 20 2.33 0.83 -2 0 -20 2.04 1.39 2 0 -20 2.39 0.74 2 0 -20 2.87 0.98 -2 0 20 2.11 2.24 -2 0 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1 57.64 9.49 10 6 2 45.08 4.43 -10 -6 2 40.63 3.99 -10 6 -2 40.56 5.92 10 -6 -2 40.47 6.71 -10 -6 2 38.29 6.03 -10 6 -2 39.29 13.50 -10 -6 2 40.89 10.50 10 -6 -2 46.54 8.28 10 6 -2 43.22 4.26 -10 -6 -2 43.15 4.41 -10 6 2 43.65 5.47 10 -6 2 43.61 7.06 -10 -6 -2 42.97 7.87 -10 6 2 42.43 12.48 -10 -6 -2 43.37 12.25 10 -6 2 39.79 8.54 10 6 3 109.41 7.76 -10 -6 3 117.75 7.29 -10 6 -3 109.20 10.25 10 -6 -3 102.44 10.70 -10 -6 3 105.05 10.48 -10 6 -3 101.46 17.78 -10 -6 3 99.91 17.72 10 6 -3 105.59 7.16 -10 -6 -3 107.21 7.38 -10 6 3 95.98 8.00 10 -6 3 104.99 11.38 -10 6 3 105.01 8.97 -10 -6 -3 107.08 11.69 -10 6 3 101.22 16.37 -10 -6 -3 106.66 20.44 10 -6 3 109.83 15.92 10 6 4 14.10 2.34 -10 -6 4 14.96 2.23 -10 6 -4 14.75 4.68 10 -6 -4 12.67 4.27 -10 -6 4 14.97 4.62 -10 6 -4 10.79 8.13 -10 -6 4 18.70 8.30 10 6 -4 14.85 2.65 -10 -6 -4 14.75 2.40 -10 6 4 12.37 3.45 10 -6 4 14.96 5.80 -10 -6 -4 13.62 4.30 -10 6 4 15.55 3.26 -10 6 4 15.06 7.87 10 -6 4 10.39 5.81 10 6 5 53.27 4.93 -10 -6 5 51.83 4.35 10 -6 -5 53.50 7.03 -10 -6 5 54.06 7.21 -10 6 -5 48.61 15.47 -10 -6 5 48.34 10.75 10 6 -5 53.70 4.75 -10 -6 -5 48.44 4.39 -10 6 5 61.87 6.14 10 -6 5 48.08 8.06 -10 -6 -5 49.37 7.30 -10 6 5 51.43 5.39 -10 6 5 52.18 11.41 10 -6 5 52.73 10.84 10 6 6 3.35 1.95 -10 -6 6 3.92 1.52 10 -6 -6 4.17 2.53 -10 -6 6 4.43 3.18 -10 6 -6 -4.04 10.28 -10 -6 6 2.62 8.38 10 6 -6 3.64 1.56 -10 -6 -6 3.69 1.40 -10 6 6 3.67 1.61 10 -6 6 3.28 3.40 -10 -6 -6 2.26 4.31 -10 6 6 3.80 1.99 -10 6 6 4.14 5.66 10 -6 6 2.91 6.79 10 6 7 -0.12 1.17 -10 -6 7 0.82 0.82 10 -6 -7 0.84 1.88 -10 -6 7 2.19 2.65 -10 6 -7 -0.09 10.16 -10 -6 7 1.78 4.42 10 6 -7 0.36 1.13 -10 -6 -7 -0.04 1.02 -10 6 7 0.89 1.48 -10 6 7 0.39 1.34 -10 6 7 0.44 4.56 10 -6 7 -0.14 6.36 10 6 8 4.29 1.78 -10 -6 8 3.82 1.40 10 -6 -8 2.81 2.43 -10 -6 8 3.32 3.04 -10 6 -8 5.48 11.57 10 6 -8 4.28 1.28 -10 -6 -8 4.07 1.55 -10 6 8 3.57 1.51 10 6 -8 3.77 2.96 -10 6 8 3.53 3.40 10 -6 8 2.68 5.76 10 6 9 133.35 9.03 -10 -6 9 136.30 7.54 -10 6 -9 119.46 10.94 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5.38 2.43 -10 7 3 6.62 7.21 10 -7 3 7.35 5.20 10 7 4 27.93 3.33 -10 -7 4 27.86 2.96 10 -7 -4 25.03 4.56 -10 -7 4 27.88 5.67 -10 7 -4 29.84 13.26 10 7 -4 31.44 3.35 -10 -7 -4 31.97 3.41 -10 7 4 29.76 4.55 10 -7 4 29.30 5.77 -10 7 4 29.31 4.15 -10 7 4 24.15 7.03 10 -7 4 26.02 9.26 10 7 5 0.72 1.16 -10 -7 5 0.58 0.88 10 -7 -5 1.17 2.14 -10 -7 5 0.21 3.48 -10 7 -5 1.51 8.74 10 7 -5 0.93 1.03 -10 -7 -5 1.12 1.01 -10 7 5 1.01 1.23 -10 7 5 1.25 3.65 10 -7 5 1.85 4.36 10 7 6 0.38 1.75 -10 -7 6 0.52 1.17 10 -7 -6 1.84 1.84 -10 -7 6 0.95 2.14 -10 7 -6 4.45 10.69 10 7 -6 1.31 0.93 -10 -7 -6 0.53 1.09 -10 7 6 -0.08 1.82 -10 7 6 0.04 3.83 10 -7 6 2.90 5.05 10 7 7 4.96 1.75 -10 -7 7 5.48 1.55 -10 7 -7 5.69 2.49 10 -7 -7 5.56 2.49 -10 -7 7 3.85 2.69 -10 7 -7 2.92 6.72 10 7 -7 5.60 1.36 -10 -7 -7 4.17 1.63 -10 7 7 6.18 1.88 10 -7 7 2.64 8.33 -10 -7 -7 17.33 11.17 10 7 8 10.58 2.26 -10 -7 8 11.60 1.74 -10 7 -8 11.59 3.70 10 -7 -8 10.52 2.96 -10 -7 8 12.04 3.44 -10 7 -8 9.07 8.24 10 7 -8 11.78 1.89 -10 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1.32 -13 8 -9 3.30 2.85 13 -8 -9 3.64 2.99 -13 -8 9 2.15 3.49 -13 8 -9 2.35 8.26 -13 -8 9 5.94 6.40 -13 -8 -9 4.60 1.76 -13 8 9 2.34 2.44 -13 -8 -9 5.56 3.98 -13 8 9 4.09 1.83 -13 8 9 3.82 6.41 -13 -8 -9 3.54 11.73 13 -8 9 4.50 5.02 13 9 0 0.78 1.16 -13 9 0 0.10 1.65 13 -9 0 0.25 3.08 -13 -9 0 -0.30 2.65 -13 9 0 -0.10 6.77 -13 -9 0 2.37 6.35 13 -9 0 -0.32 2.62 13 9 1 1.47 1.78 -13 9 -1 1.72 2.08 13 -9 -1 1.12 2.79 -13 -9 1 1.96 3.50 -13 9 -1 2.58 5.85 -13 -9 1 -0.50 6.26 -13 9 1 2.01 2.17 13 -9 1 2.74 4.45 -13 9 1 1.47 2.44 -13 -9 -1 0.29 2.62 -13 9 1 8.62 7.83 -13 -9 -1 10.19 10.83 13 -9 1 1.85 3.36 13 9 2 1.07 1.29 -13 9 -2 0.80 1.91 13 -9 -2 -0.96 3.51 -13 -9 2 0.43 2.50 -13 9 -2 -1.07 7.93 -13 -9 2 -0.36 6.49 -13 -9 -2 0.29 1.17 -13 9 2 0.93 1.47 13 -9 2 -0.04 2.93 -13 9 2 1.09 1.96 -13 -9 -2 1.41 3.64 -13 9 2 -3.53 7.13 -13 -9 -2 1.43 6.53 13 -9 2 -1.03 4.96 13 9 3 9.96 2.67 -13 -9 3 9.59 2.09 -13 9 -3 5.71 2.70 13 -9 -3 7.03 3.64 -13 -9 3 5.22 3.41 -13 9 -3 4.51 8.99 -13 -9 3 11.34 10.69 -13 -9 -3 8.29 2.05 -13 9 3 7.98 2.44 13 -9 3 9.05 5.65 -13 9 3 9.59 3.10 -13 -9 -3 7.84 4.24 -13 9 3 6.87 6.61 -13 -9 -3 6.08 8.39 13 -9 3 8.27 4.79 13 9 4 -0.20 1.25 -13 -9 4 -0.46 1.48 -13 9 -4 0.84 2.37 13 -9 -4 1.80 2.73 -13 -9 4 0.32 2.33 -13 9 -4 0.31 6.05 -13 -9 4 -6.23 6.28 13 9 -4 0.54 1.44 -13 -9 -4 0.06 1.57 -13 9 4 0.34 1.46 13 -9 4 -0.47 2.96 -13 9 4 -0.24 1.55 -13 -9 -4 0.07 2.43 -13 9 4 -3.99 5.95 -13 -9 -4 1.09 7.56 13 -9 4 -0.16 3.95 13 9 5 6.21 2.08 -13 -9 5 7.85 2.25 -13 9 -5 6.49 4.03 13 -9 -5 4.50 4.31 -13 -9 5 5.08 3.24 -13 9 -5 8.68 10.56 -13 -9 5 6.94 7.64 13 9 -5 6.57 1.86 -13 -9 -5 7.20 2.38 -13 9 5 4.49 2.90 13 -9 5 4.99 3.93 -13 -9 -5 6.29 4.78 -13 9 5 5.72 2.10 -13 9 5 5.87 8.08 -13 -9 -5 9.54 12.58 13 -9 5 9.74 5.30 13 9 6 5.00 2.33 -13 -9 6 5.73 1.53 -13 9 -6 5.00 3.91 13 -9 -6 5.60 3.11 -13 -9 6 5.82 3.08 -13 9 -6 1.28 7.09 -13 -9 6 2.26 6.43 13 9 -6 5.65 1.60 -13 -9 -6 4.66 1.75 -13 9 6 4.63 2.32 -13 -9 -6 4.67 3.67 -13 9 6 6.53 1.95 -13 9 6 6.66 7.67 -13 -9 -6 9.67 10.60 13 -9 6 6.36 5.17 -14 0 0 34.82 4.68 -14 0 0 35.10 5.82 -14 0 1 -0.05 1.21 -14 0 -1 0.31 1.28 -14 0 1 0.22 1.83 -14 0 -1 0.29 1.85 -14 0 -1 3.55 11.15 -14 0 2 1.18 1.23 -14 0 -2 1.44 1.56 -14 0 2 0.67 2.06 -14 0 -2 3.09 7.42 -14 0 -3 56.79 6.03 -14 0 3 50.53 7.18 -14 0 -3 52.84 7.57 -14 0 -3 46.73 7.65 -14 0 3 54.95 7.61 -14 0 -3 44.95 15.15 -14 0 -4 5.30 2.70 -14 0 -4 4.65 3.18 -14 0 -4 7.12 4.87 -14 0 4 5.24 2.95 -14 0 -4 3.15 10.54 -14 0 -5 5.71 2.02 -14 0 -5 5.22 3.29 -14 0 -5 5.07 3.47 -14 0 5 7.26 3.44 -14 0 -5 1.69 9.68 -14 0 6 2.69 1.37 -14 0 -6 2.18 1.75 -14 0 -6 3.63 3.56 -14 0 6 0.25 2.23 -14 0 -6 1.51 8.30 -14 0 7 89.88 7.30 -14 0 -7 83.00 7.58 -14 0 -7 77.30 9.97 -14 0 7 88.87 10.02 -14 0 -7 77.12 20.39 14 0 7 90.55 15.84 -14 1 0 0.74 1.70 -14 -1 0 -0.40 1.68 -14 1 0 0.35 1.86 -14 -1 0 0.56 3.40 -14 1 0 2.32 3.10 -14 -1 0 0.85 3.52 -14 -1 0 6.39 8.10 -14 1 -1 7.38 2.03 -14 -1 1 7.15 2.40 -14 1 -1 6.12 3.16 -14 -1 1 9.91 9.01 -14 1 1 6.73 1.97 -14 -1 -1 6.54 2.08 -14 1 1 6.75 3.02 -14 -1 -1 6.50 3.14 -14 -1 -1 5.84 4.67 -14 1 1 7.68 3.75 -14 -1 -1 8.33 11.88 -14 1 -2 1.33 1.52 -14 1 -2 2.18 2.48 -14 -1 2 1.20 3.07 -14 -1 2 3.55 9.37 -14 1 2 0.99 1.35 -14 -1 -2 1.20 1.25 -14 1 2 -1.14 2.00 -14 -1 -2 0.60 2.27 -14 -1 -2 0.86 2.80 -14 1 2 0.92 2.89 -14 -1 -2 -0.61 11.36 -14 1 -3 0.62 1.87 -14 1 -3 0.75 2.10 -14 -1 3 0.51 2.84 -14 -1 3 0.56 7.21 -14 1 3 -0.23 1.77 -14 -1 -3 0.36 1.69 -14 1 3 -0.56 1.80 -14 -1 -3 0.58 2.17 -14 -1 -3 -0.40 3.70 -14 1 3 0.38 3.15 -14 -1 -3 -1.03 7.11 -14 1 3 0.54 6.82 -14 1 -4 21.11 3.35 -14 1 -4 20.21 5.72 -14 1 -4 17.99 11.55 -14 -1 -4 21.05 3.62 -14 1 4 17.77 4.47 -14 -1 -4 16.37 5.71 -14 -1 -4 23.46 6.29 -14 1 4 25.12 5.87 -14 -1 -4 18.67 10.31 -14 1 4 24.81 12.06 -14 1 -5 10.36 2.41 -14 1 -5 10.02 3.68 -14 1 -5 6.93 10.50 -14 -1 -5 11.35 2.49 -14 -1 -5 9.07 3.88 -14 -1 -5 13.84 4.49 -14 1 5 10.33 4.32 -14 -1 -5 5.88 13.32 -14 1 5 12.28 8.19 -14 1 -6 7.09 2.69 -14 -1 6 7.26 2.02 -14 1 -6 7.16 3.36 -14 1 -6 -0.16 13.55 -14 -1 -6 5.38 2.00 -14 -1 -6 4.89 2.97 -14 -1 -6 5.10 4.42 -14 1 6 5.44 3.32 -14 -1 -6 7.86 8.39 -14 1 6 1.03 8.32 14 -1 6 4.43 5.23 -14 1 -7 1.02 1.70 -14 -1 7 1.29 1.86 -14 -1 7 0.51 2.06 -14 1 -7 0.52 3.81 -14 1 -7 4.97 14.21 14 1 7 4.58 5.78 -14 1 7 2.86 1.70 -14 -1 -7 0.35 2.24 -14 -1 -7 1.08 3.81 -14 1 7 3.19 3.14 -14 -1 -7 -4.60 8.16 -14 1 7 4.70 5.94 14 -1 7 1.50 7.56 -14 2 0 18.49 3.51 -14 -2 0 16.34 2.76 -14 2 0 16.04 5.01 -14 -2 0 12.38 4.18 -14 2 0 16.28 4.97 -14 -2 0 13.12 5.03 -14 2 0 5.21 10.16 -14 -2 0 14.42 9.86 -14 2 -1 13.13 2.77 -14 -2 1 12.17 2.43 -14 2 -1 11.37 4.18 -14 -2 1 11.31 3.89 -14 2 -1 14.10 5.37 -14 -2 1 13.69 4.31 -14 -2 1 15.36 10.32 -14 2 1 13.26 2.69 -14 -2 -1 13.36 2.66 -14 2 1 11.63 4.46 -14 -2 -1 11.40 3.50 -14 2 1 14.77 5.61 -14 -2 -1 14.87 5.33 -14 2 1 15.06 11.31 -14 -2 -1 12.56 10.80 -14 2 -2 0.12 1.27 -14 2 -2 1.06 2.96 -14 -2 2 0.58 1.92 -14 2 -2 -0.10 3.61 -14 -2 2 0.67 2.32 -14 -2 2 -5.96 10.17 -14 2 2 -0.06 1.20 -14 -2 -2 0.06 1.21 -14 2 2 -0.47 2.91 -14 -2 -2 0.09 2.50 -14 -2 -2 0.16 2.69 -14 2 2 -0.31 3.06 -14 2 2 3.99 6.26 -14 -2 -2 2.54 9.19 -14 2 -3 27.26 4.30 -14 2 -3 26.94 5.24 -14 -2 3 35.07 7.09 -14 -2 3 25.43 11.84 -14 2 3 31.79 4.35 -14 -2 -3 27.92 4.29 -14 2 3 29.33 6.15 -14 -2 -3 23.63 6.74 -14 -2 -3 31.48 7.46 -14 2 3 30.93 6.21 -14 2 3 23.80 13.07 -14 -2 -3 19.55 11.24 -14 2 -4 19.48 3.25 -14 2 -4 14.97 3.93 -14 -2 4 20.02 4.92 -14 -2 4 16.64 13.57 -14 2 4 16.61 2.89 -14 -2 -4 17.83 3.49 -14 2 4 18.12 5.00 -14 -2 -4 17.10 5.02 -14 -2 -4 16.26 5.06 -14 2 4 21.14 4.70 -14 -2 -4 17.90 11.03 -14 2 4 17.80 8.49 -14 2 -5 1.09 1.99 -14 -2 5 0.42 1.71 -14 2 -5 0.30 2.23 -14 -2 5 0.49 2.15 -14 -2 5 -0.15 9.25 -14 -2 -5 -0.70 1.22 -14 2 5 -0.53 1.82 -14 -2 -5 0.00 2.52 -14 -2 -5 0.71 2.70 -14 2 5 -0.05 2.02 -14 -2 -5 1.59 10.93 -14 2 5 -1.84 8.44 -14 2 -6 3.35 1.82 -14 -2 6 5.29 2.14 -14 2 -6 3.50 3.87 -14 -2 6 4.46 2.33 -14 2 -6 3.02 9.28 -14 -2 6 4.87 6.13 -14 -2 -6 4.43 1.88 -14 2 6 2.13 2.36 -14 -2 -6 1.89 3.59 -14 -2 -6 3.79 3.05 -14 2 6 4.32 2.49 -14 -2 -6 2.85 12.16 -14 2 6 5.57 8.55 -14 3 0 0.03 1.81 -14 -3 0 -0.06 1.09 -14 3 0 1.27 2.36 -14 -3 0 1.07 2.43 -14 3 0 -0.27 3.09 -14 -3 0 0.93 2.42 -14 3 0 1.50 10.15 -14 -3 0 3.10 7.70 -14 3 -1 12.15 2.67 -14 3 -1 7.65 3.64 -14 -3 1 8.58 4.00 -14 3 -1 12.71 4.10 -14 -3 1 8.45 3.88 -14 3 -1 9.86 9.04 -14 -3 1 18.33 9.20 -14 3 1 11.03 2.50 -14 -3 -1 11.23 2.65 -14 3 1 10.92 3.62 -14 -3 -1 8.41 4.67 -14 3 1 12.10 4.83 -14 -3 -1 11.93 4.88 -14 3 1 14.02 10.84 -14 -3 -1 6.83 11.49 -14 3 -2 6.04 2.64 -14 3 -2 4.14 3.09 -14 -3 2 4.79 2.71 -14 3 -2 7.75 4.54 -14 -3 2 3.48 3.73 -14 3 -2 6.20 8.38 -14 -3 2 10.50 10.40 -14 3 2 6.18 2.01 -14 -3 -2 4.90 2.13 -14 3 2 6.36 2.84 -14 -3 -2 5.28 4.06 -14 -3 -2 7.02 3.95 -14 3 2 7.04 3.18 -14 3 2 6.34 7.32 -14 -3 -2 7.29 8.62 -14 3 -3 4.19 1.94 -14 3 -3 5.96 3.23 -14 3 -3 8.05 4.29 -14 -3 3 4.05 3.19 -14 3 -3 7.18 11.12 -14 -3 3 2.89 6.44 -14 3 3 4.87 2.30 -14 -3 -3 5.53 2.20 -14 3 3 4.15 2.78 -14 -3 -3 2.59 3.05 -14 -3 -3 4.41 4.43 -14 3 3 4.05 3.00 -14 3 3 7.95 10.19 -14 -3 -3 2.63 8.52 -14 3 -4 4.13 2.49 -14 3 -4 3.53 3.66 -14 -3 4 4.31 2.89 -14 -3 4 3.26 7.02 -14 3 4 4.45 1.65 -14 -3 -4 3.48 1.98 -14 3 4 2.80 3.62 -14 -3 -4 1.47 2.81 -14 -3 -4 4.21 3.08 -14 3 4 3.38 3.31 -14 3 4 3.95 9.02 -14 -3 -4 1.12 8.55 14 -3 4 4.61 5.35 -14 3 -5 1.19 1.53 -14 -3 5 2.18 1.35 -14 3 -5 -2.02 3.64 -14 -3 5 1.27 3.05 -14 -3 5 -1.89 7.93 -14 3 5 1.47 1.99 -14 -3 -5 1.60 1.43 -14 -3 -5 1.71 3.43 -14 -3 -5 3.53 4.08 -14 3 5 3.11 2.61 -14 3 5 3.58 5.28 -14 -3 -5 3.13 12.00 -14 4 0 12.18 2.61 -14 -4 0 11.74 2.86 -14 4 0 12.53 4.56 -14 -4 0 8.96 4.28 -14 4 0 10.57 3.72 -14 -4 0 10.03 3.89 -14 4 0 7.01 8.88 -14 -4 0 12.70 12.24 -14 4 -1 17.79 3.49 -14 4 -1 15.87 5.00 -14 -4 1 14.26 4.38 -14 4 -1 15.36 5.02 -14 -4 1 16.77 4.58 -14 4 -1 15.67 11.30 -14 -4 1 17.25 10.30 -14 4 1 15.13 3.33 -14 -4 -1 16.19 3.26 -14 4 1 14.94 4.88 -14 -4 -1 12.68 4.87 -14 4 1 20.09 4.56 -14 -4 -1 16.17 5.22 -14 4 1 15.63 9.23 -14 -4 -1 12.10 10.52 -14 4 -2 -0.26 1.18 -14 4 -2 1.78 3.18 -14 -4 2 0.93 2.21 -14 4 -2 -1.82 2.99 -14 -4 2 -0.24 3.43 -14 4 -2 0.23 10.78 -14 -4 2 -0.67 6.77 -14 4 2 0.35 1.41 -14 -4 -2 1.41 1.79 -14 4 2 0.43 3.08 -14 -4 -2 0.32 2.72 -14 -4 -2 -0.56 2.28 -14 4 2 0.11 2.18 -14 4 2 3.22 9.25 -14 -4 -2 2.36 7.54 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 37275 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.18995(9) 0.60067(13) -0.03461(4) 0.0413(3) Uani 1 1 d . . . . . H1A H 0.2243 0.6152 -0.0127 0.062 Uiso 1 1 calc R U . . . H1B H 0.2131 0.5475 -0.0544 0.062 Uiso 1 1 calc R U . . . H1C H 0.1455 0.5613 -0.0244 0.062 Uiso 1 1 calc R U . . . C2 C 0.17010(7) 0.71938(12) -0.05343(4) 0.0315(3) Uani 1 1 d . . . . . C3 C 0.10933(7) 0.79229(11) -0.04845(4) 0.0285(2) Uani 1 1 d . . . . . C4 C 0.11011(7) 0.89659(12) -0.07389(4) 0.0302(3) Uani 1 1 d . . . . . H4 H 0.0718 0.9554 -0.0745 0.036 Uiso 1 1 calc R U . . . C5 C 0.17105(7) 0.90367(12) -0.09723(4) 0.0307(3) Uani 1 1 d . . . . . C6 C 0.19000(7) 0.99722(12) -0.12678(4) 0.0317(3) Uani 1 1 d . . . . . C7 C 0.13914(7) 1.08675(14) -0.13727(4) 0.0383(3) Uani 1 1 d . . . . . H7 H 0.0920 1.0875 -0.1252 0.046 Uiso 1 1 calc R U . . . C8 C 0.15677(8) 1.17446(15) -0.16515(4) 0.0449(3) Uani 1 1 d . . . . . H8 H 0.1216 1.2347 -0.1722 0.054 Uiso 1 1 calc R U . . . C9 C 0.22547(8) 1.17515(15) -0.18286(4) 0.0440(3) Uani 1 1 d . . . . . H9 H 0.2367 1.2358 -0.2021 0.053 Uiso 1 1 calc R U . . . C10 C 0.27817(8) 1.08861(14) -0.17296(4) 0.0393(3) Uani 1 1 d . . . . . C11 C 0.25898(7) 1.00018(13) -0.14480(4) 0.0359(3) Uani 1 1 d . . . . . H11 H 0.2942 0.9400 -0.1377 0.043 Uiso 1 1 calc R U . . . C12 C 0.37982(13) 0.9736(2) -0.23434(6) 0.0782(6) Uani 1 1 d . . . . . H12A H 0.4292 0.9757 -0.2459 0.117 Uiso 1 1 calc R U . . . H12B H 0.3433 0.9897 -0.2551 0.117 Uiso 1 1 calc R U . . . H12C H 0.3708 0.8930 -0.2227 0.117 Uiso 1 1 calc R U . . . C13 C 0.38751(13) 1.2459(2) -0.21785(8) 0.0846(7) Uani 1 1 d . . . . . H13A H 0.3789 1.3094 -0.1979 0.127 Uiso 1 1 calc R U . . . H13B H 0.3534 1.2571 -0.2400 0.127 Uiso 1 1 calc R U . . . H13C H 0.4381 1.2517 -0.2276 0.127 Uiso 1 1 calc R U . . . C14 C 0.44053(12) 1.0630(3) -0.15532(8) 0.1198(12) Uani 1 1 d . . . . . H14A H 0.4420 1.1330 -0.1372 0.180 Uiso 1 1 calc R U . . . H14B H 0.4892 1.0510 -0.1671 0.180 Uiso 1 1 calc R U . . . H14C H 0.4264 0.9896 -0.1406 0.180 Uiso 1 1 calc R U . . . C15 C 0.18986(8) 0.90422(12) 0.02671(4) 0.0394(3) Uani 1 1 d . . . . . H15A H 0.2210 0.8897 0.0035 0.059 Uiso 1 1 calc R U . . . H15B H 0.2153 0.9590 0.0451 0.059 Uiso 1 1 calc R U . . . H15C H 0.1436 0.9417 0.0183 0.059 Uiso 1 1 calc R U . . . C16 C 0.17427(7) 0.78567(11) 0.04690(4) 0.0295(3) Uani 1 1 d . . . . . C17 C 0.11494(7) 0.70841(11) 0.04355(4) 0.0273(2) Uani 1 1 d . . . . . C18 C 0.11996(7) 0.60633(11) 0.06975(4) 0.0283(2) Uani 1 1 d . . . . . H18 H 0.0833 0.5448 0.0714 0.034 Uiso 1 1 calc R U . . . C19 C 0.18230(6) 0.60549(11) 0.09214(3) 0.0275(2) Uani 1 1 d . . . . . C20 C 0.20454(6) 0.51758(11) 0.12270(3) 0.0280(2) Uani 1 1 d . . . . . C21 C 0.15296(7) 0.43838(13) 0.13913(4) 0.0344(3) Uani 1 1 d . . . . . H21 H 0.1033 0.4414 0.1305 0.041 Uiso 1 1 calc R U . . . C22 C 0.17374(8) 0.35549(14) 0.16791(4) 0.0404(3) Uani 1 1 d . . . . . H22 H 0.1382 0.3020 0.1790 0.048 Uiso 1 1 calc R U . . . C23 C 0.24599(8) 0.34982(14) 0.18070(4) 0.0387(3) Uani 1 1 d . . . . . H23 H 0.2594 0.2919 0.2004 0.046 Uiso 1 1 calc R U . . . C24 C 0.29949(7) 0.42796(12) 0.16515(4) 0.0327(3) Uani 1 1 d . . . . . C25 C 0.27688(7) 0.51116(12) 0.13625(4) 0.0304(3) Uani 1 1 d . . . . . H25 H 0.3122 0.5656 0.1254 0.036 Uiso 1 1 calc R U . . . C26 C 0.43592(11) 0.26901(19) 0.16621(10) 0.0913(9) Uani 1 1 d . . . . . H26A H 0.4413 0.2685 0.1373 0.137 Uiso 1 1 calc R U . . . H26B H 0.4030 0.2028 0.1743 0.137 Uiso 1 1 calc R U . . . H26C H 0.4841 0.2573 0.1786 0.137 Uiso 1 1 calc R U . . . C27 C 0.45229(10) 0.5428(2) 0.16190(9) 0.0938(9) Uani 1 1 d . . . . . H27A H 0.5034 0.5339 0.1705 0.141 Uiso 1 1 calc R U . . . H27B H 0.4327 0.6206 0.1716 0.141 Uiso 1 1 calc R U . . . H27C H 0.4500 0.5413 0.1329 0.141 Uiso 1 1 calc R U . . . C28 C 0.39690(14) 0.4236(4) 0.23694(7) 0.1312(15) Uani 1 1 d . . . . . H28A H 0.3679 0.3556 0.2476 0.197 Uiso 1 1 calc R U . . . H28B H 0.3752 0.5011 0.2455 0.197 Uiso 1 1 calc R U . . . H28C H 0.4474 0.4179 0.2468 0.197 Uiso 1 1 calc R U . . . C29 C 0.04941(6) 0.76740(11) -0.02061(4) 0.0279(2) Uani 1 1 d . . . . . C30 C -0.02852(8) 0.78380(15) -0.03411(4) 0.0425(3) Uani 1 1 d . . . . . C31 C -0.07667(8) 0.74477(12) 0.00056(4) 0.0391(3) Uani 1 1 d . . . . . C32 C -0.02383(8) 0.70398(17) 0.03281(4) 0.0457(4) Uani 1 1 d . . . . . C33 C 0.05204(6) 0.72795(11) 0.01735(4) 0.0278(2) Uani 1 1 d . . . . . F1A F -0.04399(13) 0.6873(4) -0.06282(10) 0.0543(8) Uani 0.544(6) 1 d . . P A 1 F2A F -0.04788(16) 0.8815(4) -0.05094(10) 0.0507(8) Uani 0.544(6) 1 d . . P A 1 F3A F -0.13535(16) 0.6780(4) -0.00517(10) 0.0608(9) Uani 0.544(6) 1 d . . P A 1 F4A F -0.1024(2) 0.8539(3) 0.01722(8) 0.0578(8) Uani 0.544(6) 1 d . . P A 1 F5A F -0.03279(13) 0.5675(3) 0.03201(13) 0.0528(8) Uani 0.544(6) 1 d . . P A 1 F6A F -0.03732(11) 0.7282(4) 0.06924(6) 0.0548(10) Uani 0.544(6) 1 d . . P A 1 F1B F -0.04356(15) 0.7550(6) -0.06943(8) 0.0568(11) Uani 0.456(6) 1 d . . P A 2 F2B F -0.0387(2) 0.9206(4) -0.03444(17) 0.0569(10) Uani 0.456(6) 1 d . . P A 2 F3B F -0.1027(3) 0.6343(3) -0.01445(9) 0.0569(10) Uani 0.456(6) 1 d . . P A 2 F4B F -0.1338(2) 0.8109(4) 0.00776(11) 0.0577(10) Uani 0.456(6) 1 d . . P A 2 F5B F -0.03814(14) 0.6124(4) 0.05152(13) 0.0562(12) Uani 0.456(6) 1 d . . P A 2 F6B F -0.03647(13) 0.8067(5) 0.06192(11) 0.0586(11) Uani 0.456(6) 1 d . . P A 2 S1 S 0.22772(2) 0.78027(3) -0.08848(2) 0.03589(10) Uani 1 1 d . . . . . S2 S 0.23534(2) 0.73154(3) 0.08140(2) 0.03171(9) Uani 1 1 d . . . . . Si1 Si 0.37247(3) 1.09226(5) -0.19506(2) 0.05771(15) Uani 1 1 d . . . . . Si2 Si 0.39720(2) 0.41619(4) 0.18212(2) 0.03826(11) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0455(8) 0.0311(7) 0.0473(8) 0.0078(6) 0.0112(6) 0.0097(6) C2 0.0318(6) 0.0298(6) 0.0328(6) 0.0022(5) 0.0041(5) 0.0020(5) C3 0.0278(6) 0.0286(6) 0.0292(6) 0.0010(5) -0.0002(5) 0.0001(4) C4 0.0287(6) 0.0308(6) 0.0312(6) 0.0036(5) -0.0004(5) 0.0013(5) C5 0.0306(6) 0.0303(6) 0.0314(6) 0.0018(5) -0.0001(5) -0.0014(5) C6 0.0322(6) 0.0328(7) 0.0300(6) 0.0021(5) -0.0005(5) -0.0048(5) C7 0.0302(6) 0.0460(8) 0.0388(7) 0.0090(6) -0.0019(5) -0.0031(5) C8 0.0366(7) 0.0516(9) 0.0465(8) 0.0175(7) -0.0062(6) -0.0002(6) C9 0.0414(8) 0.0540(9) 0.0366(7) 0.0165(6) -0.0035(6) -0.0095(6) C10 0.0372(7) 0.0484(8) 0.0322(6) 0.0042(6) 0.0006(5) -0.0085(6) C11 0.0328(6) 0.0383(7) 0.0367(7) 0.0032(5) 0.0018(5) -0.0018(5) C12 0.0784(13) 0.0832(15) 0.0728(13) 0.0191(11) 0.0358(11) 0.0179(12) C13 0.0724(14) 0.0901(17) 0.0913(16) 0.0163(13) 0.0240(12) -0.0319(12) C14 0.0372(11) 0.232(4) 0.0899(18) 0.033(2) -0.0092(11) -0.0124(16) C15 0.0446(8) 0.0293(7) 0.0444(7) 0.0061(5) -0.0093(6) -0.0076(5) C16 0.0306(6) 0.0260(6) 0.0319(6) 0.0010(5) -0.0021(5) -0.0001(5) C17 0.0268(5) 0.0260(6) 0.0290(5) 0.0005(4) 0.0001(4) 0.0014(4) C18 0.0266(6) 0.0283(6) 0.0301(6) 0.0019(5) 0.0004(4) -0.0001(4) C19 0.0270(6) 0.0257(6) 0.0297(6) 0.0006(4) 0.0021(4) 0.0006(4) C20 0.0292(6) 0.0273(6) 0.0276(5) -0.0001(4) 0.0009(4) 0.0030(5) C21 0.0273(6) 0.0410(7) 0.0348(6) 0.0049(5) 0.0013(5) -0.0008(5) C22 0.0361(7) 0.0457(8) 0.0393(7) 0.0119(6) 0.0033(5) -0.0045(6) C23 0.0393(7) 0.0427(8) 0.0342(7) 0.0111(6) -0.0013(5) 0.0006(6) C24 0.0324(6) 0.0355(7) 0.0302(6) 0.0017(5) -0.0025(5) 0.0026(5) C25 0.0293(6) 0.0296(6) 0.0322(6) 0.0024(5) -0.0003(5) -0.0006(5) C26 0.0470(11) 0.0605(13) 0.166(3) -0.0282(14) -0.0201(13) 0.0120(9) C27 0.0351(9) 0.0661(14) 0.180(3) 0.0406(15) -0.0090(12) -0.0038(9) C28 0.0664(15) 0.277(5) 0.0508(13) -0.0100(19) -0.0196(11) -0.008(2) C29 0.0249(6) 0.0268(6) 0.0321(6) 0.0019(4) -0.0009(5) 0.0012(4) C30 0.0293(6) 0.0608(10) 0.0372(7) 0.0118(6) -0.0014(5) 0.0060(6) C31 0.0251(6) 0.0434(8) 0.0489(8) 0.0119(6) 0.0000(5) 0.0004(5) C32 0.0283(7) 0.0714(11) 0.0373(7) 0.0144(7) 0.0021(5) -0.0009(6) C33 0.0240(6) 0.0270(6) 0.0322(6) 0.0026(4) 0.0007(5) 0.0004(4) F1A 0.0425(10) 0.0706(19) 0.0499(14) -0.0172(13) -0.0103(9) -0.0072(12) F2A 0.0324(10) 0.061(2) 0.0586(17) 0.0345(13) -0.0018(10) 0.0079(11) F3A 0.0319(12) 0.082(2) 0.0688(15) 0.0296(14) -0.0120(11) -0.0194(12) F4A 0.0576(19) 0.0599(16) 0.0559(13) 0.0115(10) 0.0119(12) 0.0282(13) F5A 0.0350(9) 0.0434(13) 0.080(2) 0.0278(12) -0.0071(11) -0.0092(8) F6A 0.0365(9) 0.092(3) 0.0354(9) 0.0068(11) 0.0080(7) 0.0080(11) F1B 0.0359(11) 0.098(3) 0.0360(12) 0.0067(15) -0.0080(8) -0.0068(16) F2B 0.0351(14) 0.0476(19) 0.088(3) 0.0318(17) 0.0076(17) 0.0127(12) F3B 0.061(2) 0.0563(17) 0.0539(14) 0.0088(12) -0.0108(14) -0.0260(15) F4B 0.0317(15) 0.078(2) 0.0636(17) 0.0217(16) 0.0113(12) 0.0228(14) F5B 0.0313(10) 0.072(3) 0.065(2) 0.043(2) 0.0003(13) -0.0083(13) F6B 0.0423(12) 0.086(3) 0.0479(15) -0.0223(17) 0.0104(10) 0.0089(14) S1 0.03403(18) 0.03401(19) 0.03961(18) 0.00492(13) 0.00988(13) 0.00510(13) S2 0.02983(17) 0.02913(17) 0.03616(17) 0.00289(12) -0.00650(12) -0.00365(11) Si1 0.0378(2) 0.0820(4) 0.0533(3) 0.0165(2) 0.0112(2) -0.0085(2) Si2 0.0326(2) 0.0441(2) 0.0381(2) 0.00227(16) -0.00788(15) 0.00242(15) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0000 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0037 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0273 0.0233 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.0451 0.0414 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 C1 130.52(12) . . ? C3 C2 S1 110.49(10) . . ? C1 C2 S1 118.95(10) . . ? C2 C3 C4 112.56(11) . . ? C2 C3 C29 124.69(11) . . ? C4 C3 C29 122.75(11) . . ? C5 C4 C3 113.60(11) . . ? C5 C4 H4 123.2 . . ? C3 C4 H4 123.2 . . ? C4 C5 C6 128.47(12) . . ? C4 C5 S1 110.08(9) . . ? C6 C5 S1 121.44(9) . . ? C7 C6 C11 118.08(12) . . ? C7 C6 C5 120.43(11) . . ? C11 C6 C5 121.49(12) . . ? C8 C7 C6 120.50(13) . . ? C8 C7 H7 119.7 . . ? C6 C7 H7 119.7 . . ? C7 C8 C9 120.42(14) . . ? C7 C8 H8 119.8 . . ? C9 C8 H8 119.8 . . ? C8 C9 C10 121.06(13) . . ? C8 C9 H9 119.5 . . ? C10 C9 H9 119.5 . . ? C9 C10 C11 117.55(13) . . ? C9 C10 Si1 121.54(11) . . ? C11 C10 Si1 120.88(11) . . ? C6 C11 C10 122.39(13) . . ? C6 C11 H11 118.8 . . ? C10 C11 H11 118.8 . . ? Si1 C12 H12A 109.5 . . ? Si1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? Si1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? Si1 C13 H13A 109.5 . . ? Si1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? Si1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? Si1 C14 H14A 109.5 . . ? Si1 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? Si1 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 H15A 109.5 . . ? C16 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C16 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C15 130.27(12) . . ? C17 C16 S2 110.58(9) . . ? C15 C16 S2 119.12(9) . . ? C16 C17 C18 112.37(11) . . ? C16 C17 C33 125.03(11) . . ? C18 C17 C33 122.57(11) . . ? C19 C18 C17 113.65(11) . . ? C19 C18 H18 123.2 . . ? C17 C18 H18 123.2 . . ? C18 C19 C20 128.54(11) . . ? C18 C19 S2 110.16(9) . . ? C20 C19 S2 121.26(9) . . ? C21 C20 C25 118.32(11) . . ? C21 C20 C19 120.13(11) . . ? C25 C20 C19 121.55(11) . . ? C22 C21 C20 120.26(12) . . ? C22 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? C21 C22 C23 120.53(13) . . ? C21 C22 H22 119.7 . . ? C23 C22 H22 119.7 . . ? C22 C23 C24 121.12(12) . . ? C22 C23 H23 119.4 . . ? C24 C23 H23 119.4 . . ? C25 C24 C23 117.13(12) . . ? C25 C24 Si2 122.55(10) . . ? C23 C24 Si2 120.30(10) . . ? C20 C25 C24 122.64(12) . . ? C20 C25 H25 118.7 . . ? C24 C25 H25 118.7 . . ? Si2 C26 H26A 109.5 . . ? Si2 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? Si2 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? Si2 C27 H27A 109.5 . . ? Si2 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? Si2 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? Si2 C28 H28A 109.5 . . ? Si2 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? Si2 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C33 C29 C3 129.80(11) . . ? C33 C29 C30 111.04(10) . . ? C3 C29 C30 119.15(11) . . ? F2A C30 F1A 105.21(18) . . ? F2A C30 C29 120.14(19) . . ? F1B C30 C29 117.48(19) . . ? F1A C30 C29 107.25(15) . . ? F1B C30 F2B 102.4(2) . . ? C29 C30 F2B 103.7(2) . . ? F2A C30 C31 115.00(19) . . ? F1B C30 C31 122.0(2) . . ? F1A C30 C31 101.21(19) . . ? C29 C30 C31 106.12(11) . . ? F2B C30 C31 102.33(19) . . ? F4B C31 F3B 106.4(2) . . ? F3A C31 F4A 105.3(2) . . ? F4B C31 C32 122.7(2) . . ? F3A C31 C32 117.27(15) . . ? F3B C31 C32 102.7(2) . . ? F4A C31 C32 100.11(19) . . ? F4B C31 C30 116.77(17) . . ? F3A C31 C30 120.9(2) . . ? F3B C31 C30 99.2(2) . . ? F4A C31 C30 105.09(16) . . ? C32 C31 C30 105.53(11) . . ? F5B C32 C33 121.5(2) . . ? F6A C32 C33 118.27(16) . . ? F6A C32 F5A 101.69(18) . . ? C33 C32 F5A 105.52(16) . . ? F5B C32 F6B 104.2(2) . . ? C33 C32 F6B 103.62(17) . . ? F5B C32 C31 118.7(2) . . ? F6A C32 C31 120.27(17) . . ? C33 C32 C31 106.44(11) . . ? F5A C32 C31 102.19(16) . . ? F6B C32 C31 98.6(2) . . ? C29 C33 C17 130.28(11) . . ? C29 C33 C32 110.64(10) . . ? C17 C33 C32 119.08(11) . . ? C2 S1 C5 93.26(6) . . ? C16 S2 C19 93.24(6) . . ? C14 Si1 C12 110.23(14) . . ? C14 Si1 C13 110.78(13) . . ? C12 Si1 C13 109.02(11) . . ? C14 Si1 C10 108.77(9) . . ? C12 Si1 C10 109.54(9) . . ? C13 Si1 C10 108.48(9) . . ? C26 Si2 C27 110.10(12) . . ? C26 Si2 C28 109.30(15) . . ? C27 Si2 C28 109.78(15) . . ? C26 Si2 C24 109.58(8) . . ? C27 Si2 C24 110.61(8) . . ? C28 Si2 C24 107.43(9) . . ? 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 C1 C2 1.4914(18) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.3748(17) . ? C2 S1 1.7152(13) . ? C3 C4 1.4287(17) . ? C3 C29 1.4648(17) . ? C4 C5 1.3623(17) . ? C4 H4 0.9500 . ? C5 C6 1.4703(17) . ? C5 S1 1.7260(13) . ? C6 C7 1.3944(19) . ? C6 C11 1.3953(18) . ? C7 C8 1.3819(19) . ? C7 H7 0.9500 . ? C8 C9 1.386(2) . ? C8 H8 0.9500 . ? C9 C10 1.389(2) . ? C9 H9 0.9500 . ? C10 C11 1.4008(19) . ? C10 Si1 1.8717(15) . ? C11 H11 0.9500 . ? C12 Si1 1.860(2) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 Si1 1.870(2) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 Si1 1.853(2) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.4936(17) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.3768(17) . ? C16 S2 1.7149(13) . ? C17 C18 1.4281(16) . ? C17 C33 1.4618(17) . ? C18 C19 1.3632(17) . ? C18 H18 0.9500 . ? C19 C20 1.4671(16) . ? C19 S2 1.7235(12) . ? C20 C21 1.3934(17) . ? C20 C25 1.3956(17) . ? C21 C22 1.3818(19) . ? C21 H21 0.9500 . ? C22 C23 1.3855(19) . ? C22 H22 0.9500 . ? C23 C24 1.3987(19) . ? C23 H23 0.9500 . ? C24 C25 1.3963(17) . ? C24 Si2 1.8727(13) . ? C25 H25 0.9500 . ? C26 Si2 1.840(2) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 Si2 1.843(2) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 Si2 1.850(2) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C33 1.3516(18) . ? C29 C30 1.5008(18) . ? C30 F2A 1.261(3) . ? C30 F1B 1.262(3) . ? C30 F1A 1.461(3) . ? C30 F2B 1.510(4) . ? C30 C31 1.5224(19) . ? C31 F4B 1.290(3) . ? C31 F3A 1.309(3) . ? C31 F3B 1.395(3) . ? C31 F4A 1.401(3) . ? C31 C32 1.5187(19) . ? C32 F5B 1.213(3) . ? C32 F6A 1.280(3) . ? C32 C33 1.4993(18) . ? C32 F5A 1.505(3) . ? C32 F6B 1.511(3) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 C2 C3 C4 -177.08(14) . . . . ? S1 C2 C3 C4 0.84(14) . . . . ? C1 C2 C3 C29 2.5(2) . . . . ? S1 C2 C3 C29 -179.59(10) . . . . ? C2 C3 C4 C5 -1.05(16) . . . . ? C29 C3 C4 C5 179.36(12) . . . . ? C3 C4 C5 C6 179.68(12) . . . . ? C3 C4 C5 S1 0.75(14) . . . . ? C4 C5 C6 C7 -7.6(2) . . . . ? S1 C5 C6 C7 171.20(11) . . . . ? C4 C5 C6 C11 171.73(13) . . . . ? S1 C5 C6 C11 -9.45(17) . . . . ? C11 C6 C7 C8 0.9(2) . . . . ? C5 C6 C7 C8 -179.75(13) . . . . ? C6 C7 C8 C9 -0.5(2) . . . . ? C7 C8 C9 C10 -0.3(2) . . . . ? C8 C9 C10 C11 0.6(2) . . . . ? C8 C9 C10 Si1 -177.43(13) . . . . ? C7 C6 C11 C10 -0.5(2) . . . . ? C5 C6 C11 C10 -179.89(13) . . . . ? C9 C10 C11 C6 -0.2(2) . . . . ? Si1 C10 C11 C6 177.87(11) . . . . ? C15 C16 C17 C18 -177.16(13) . . . . ? S2 C16 C17 C18 0.72(14) . . . . ? C15 C16 C17 C33 1.0(2) . . . . ? S2 C16 C17 C33 178.92(10) . . . . ? C16 C17 C18 C19 -0.77(16) . . . . ? C33 C17 C18 C19 -179.02(11) . . . . ? C17 C18 C19 C20 178.07(11) . . . . ? C17 C18 C19 S2 0.45(14) . . . . ? C18 C19 C20 C21 -16.3(2) . . . . ? S2 C19 C20 C21 161.12(10) . . . . ? C18 C19 C20 C25 164.14(12) . . . . ? S2 C19 C20 C25 -18.46(16) . . . . ? C25 C20 C21 C22 -0.4(2) . . . . ? C19 C20 C21 C22 -179.99(12) . . . . ? C20 C21 C22 C23 -0.2(2) . . . . ? C21 C22 C23 C24 0.5(2) . . . . ? C22 C23 C24 C25 -0.2(2) . . . . ? C22 C23 C24 Si2 -178.66(12) . . . . ? C21 C20 C25 C24 0.72(19) . . . . ? C19 C20 C25 C24 -179.69(11) . . . . ? C23 C24 C25 C20 -0.44(19) . . . . ? Si2 C24 C25 C20 178.02(10) . . . . ? C2 C3 C29 C33 42.8(2) . . . . ? C4 C3 C29 C33 -137.63(14) . . . . ? C2 C3 C29 C30 -135.93(14) . . . . ? C4 C3 C29 C30 43.60(18) . . . . ? C33 C29 C30 F2A 130.7(3) . . . . ? C3 C29 C30 F2A -50.3(3) . . . . ? C33 C29 C30 F1B -142.3(3) . . . . ? C3 C29 C30 F1B 36.7(4) . . . . ? C33 C29 C30 F1A -109.4(2) . . . . ? C3 C29 C30 F1A 69.6(2) . . . . ? C33 C29 C30 F2B 105.6(2) . . . . ? C3 C29 C30 F2B -75.4(2) . . . . ? C33 C29 C30 C31 -1.84(16) . . . . ? C3 C29 C30 C31 177.15(12) . . . . ? F1B C30 C31 F4B -82.8(6) . . . . ? C29 C30 C31 F4B 138.9(3) . . . . ? F2B C30 C31 F4B 30.5(5) . . . . ? F2A C30 C31 F3A 87.2(4) . . . . ? F1A C30 C31 F3A -25.6(4) . . . . ? C29 C30 C31 F3A -137.4(3) . . . . ? F1B C30 C31 F3B 30.9(5) . . . . ? C29 C30 C31 F3B -107.3(2) . . . . ? F2B C30 C31 F3B 144.3(4) . . . . ? F2A C30 C31 F4A -31.4(4) . . . . ? F1A C30 C31 F4A -144.2(3) . . . . ? C29 C30 C31 F4A 104.0(2) . . . . ? F2A C30 C31 C32 -136.7(2) . . . . ? F1B C30 C31 C32 137.0(3) . . . . ? F1A C30 C31 C32 110.51(19) . . . . ? C29 C30 C31 C32 -1.33(15) . . . . ? F2B C30 C31 C32 -109.7(2) . . . . ? F4B C31 C32 F5B 84.9(5) . . . . ? F3B C31 C32 F5B -34.3(5) . . . . ? C30 C31 C32 F5B -137.8(3) . . . . ? F3A C31 C32 F6A -80.3(5) . . . . ? F4A C31 C32 F6A 32.9(4) . . . . ? C30 C31 C32 F6A 141.8(3) . . . . ? F4B C31 C32 C33 -133.6(3) . . . . ? F3A C31 C32 C33 141.7(3) . . . . ? F3B C31 C32 C33 107.2(2) . . . . ? F4A C31 C32 C33 -105.2(2) . . . . ? C30 C31 C32 C33 3.70(16) . . . . ? F3A C31 C32 F5A 31.2(4) . . . . ? F4A C31 C32 F5A 144.4(3) . . . . ? C30 C31 C32 F5A -106.74(19) . . . . ? F4B C31 C32 F6B -26.5(4) . . . . ? F3B C31 C32 F6B -145.8(4) . . . . ? C30 C31 C32 F6B 110.7(2) . . . . ? C3 C29 C33 C17 6.2(2) . . . . ? C30 C29 C33 C17 -174.90(13) . . . . ? C3 C29 C33 C32 -174.50(13) . . . . ? C30 C29 C33 C32 4.35(17) . . . . ? C16 C17 C33 C29 42.3(2) . . . . ? C18 C17 C33 C29 -139.70(14) . . . . ? C16 C17 C33 C32 -136.92(14) . . . . ? C18 C17 C33 C32 41.11(18) . . . . ? F5B C32 C33 C29 135.1(3) . . . . ? F6A C32 C33 C29 -144.2(3) . . . . ? F5A C32 C33 C29 103.00(19) . . . . ? F6B C32 C33 C29 -108.5(2) . . . . ? C31 C32 C33 C29 -5.08(17) . . . . ? F5B C32 C33 C17 -45.6(4) . . . . ? F6A C32 C33 C17 35.2(3) . . . . ? F5A C32 C33 C17 -77.7(2) . . . . ? F6B C32 C33 C17 70.9(2) . . . . ? C31 C32 C33 C17 174.26(12) . . . . ? C3 C2 S1 C5 -0.36(11) . . . . ? C1 C2 S1 C5 177.84(12) . . . . ? C4 C5 S1 C2 -0.23(10) . . . . ? C6 C5 S1 C2 -179.25(11) . . . . ? C17 C16 S2 C19 -0.41(10) . . . . ? C15 C16 S2 C19 177.74(11) . . . . ? C18 C19 S2 C16 -0.03(10) . . . . ? C20 C19 S2 C16 -177.86(10) . . . . ? C9 C10 Si1 C14 136.47(17) . . . . ? C11 C10 Si1 C14 -41.54(18) . . . . ? C9 C10 Si1 C12 -103.00(15) . . . . ? C11 C10 Si1 C12 78.99(14) . . . . ? C9 C10 Si1 C13 15.90(16) . . . . ? C11 C10 Si1 C13 -162.12(14) . . . . ? C25 C24 Si2 C26 -112.31(15) . . . . ? C23 C24 Si2 C26 66.10(16) . . . . ? C25 C24 Si2 C27 9.25(16) . . . . ? C23 C24 Si2 C27 -172.34(14) . . . . ? C25 C24 Si2 C28 129.05(16) . . . . ? C23 C24 Si2 C28 -52.54(18) . . . . ?