#------------------------------------------------------------------------------ #$Date: 2024-12-07 18:02:30 +0100 (Sat, 07 Dec 2024) $ #$Revision: 296754 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023309.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2023309 loop_ _publ_author_name 'Isobe, Mami' 'Kitagawa, Daichi' 'Kobatake, Seiya' _publ_section_title ; Morphological control for hollow rod crystals of a photochromic diarylethene on spherulites by surface properties of substrates. ; _journal_coeditor_code RM5077 _journal_issue 6 _journal_name_full 'Acta crystallographica Section B, Structural science, crystal engineering and materials' _journal_page_first 732 _journal_page_last 737 _journal_paper_doi 10.1107/S2052520624009764 _journal_volume 80 _journal_year 2024 _chemical_formula_moiety 'C17 H14 F6 S2' _chemical_formula_sum 'C17 H14 F6 S2' _chemical_formula_weight 396.40 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 92.306(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 12.047(3) _cell_length_b 17.400(5) _cell_length_c 16.281(5) _cell_measurement_reflns_used 8153 _cell_measurement_temperature 110.1500 _cell_measurement_theta_max 27.4778 _cell_measurement_theta_min 2.0573 _cell_volume 3410.0(17) _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_molecular_graphics 'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)' _computing_publication_material 'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution ; ???? ; _diffrn_ambient_temperature 110(2) _diffrn_detector_area_resol_mean 28.5714 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Rigaku AFC11 with Saturn 724+ CCD' _diffrn_measurement_method dtprofit.ref _diffrn_radiation_monochromator Confocal _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0638 _diffrn_reflns_av_unetI/netI 0.0487 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 34668 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.486 _diffrn_reflns_theta_min 2.444 _diffrn_source 'Rotating Anode' _exptl_absorpt_coefficient_mu 0.370 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.9352 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.544 _exptl_crystal_description Block _exptl_crystal_F_000 1616 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.840 _refine_diff_density_min -0.341 _refine_diff_density_rms 0.071 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 459 _refine_ls_number_reflns 7774 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.005 _refine_ls_R_factor_all 0.0570 _refine_ls_R_factor_gt 0.0423 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1040 _refine_ls_wR_factor_ref 0.1128 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5934 _reflns_number_total 7774 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file rm5077sup1.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas Adding full bibliography for 2023309.cif. ; _cod_original_cell_volume 3410.0(16) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2023309 _cod_database_fobs_code 2023309 _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 0.930 _shelx_estimated_absorpt_t_max 0.964 _shelx_res_file ; invDAE.res created by SHELXL-2014/7 TITL REM Yadorkari-X generated CELL 0.71075 12.0467 17.4001 16.2812 90.0000 92.3063 90.0000 ZERR 8.0 0.0034 0.0048 0.0045 0.0000 0.0031 0.0000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z REM SPGR P21/c monoclinic SFAC C H F S UNIT 136 112 48 16 SIZE 0.20 0.20 0.10 TEMP -162.8 L.S. 10 FMAP 2 PLAN -20 ACTA CONF OMIT 1 1 0 OMIT -1 1 1 WGHT 0.064900 FVAR 4.28526 C1 1 0.218277 0.075221 0.496140 11.00000 0.02356 0.02352 = 0.02187 0.00275 0.00273 -0.00365 AFIX 137 H1 2 0.184097 0.120074 0.468917 11.00000 -1.50000 H2 2 0.234808 0.036310 0.454865 11.00000 -1.50000 H3 2 0.287272 0.090770 0.525490 11.00000 -1.50000 AFIX 0 C2 1 0.139969 0.042442 0.555844 11.00000 0.01986 0.01908 = 0.01693 0.00028 -0.00218 -0.00430 C3 1 0.043599 0.073259 0.582510 11.00000 0.01930 0.01415 = 0.01944 0.00001 -0.00289 -0.00166 AFIX 43 H25 2 0.015775 0.121662 0.564204 11.00000 -1.20000 AFIX 0 C4 1 -0.011732 0.026682 0.640127 11.00000 0.01544 0.01499 = 0.01750 -0.00106 -0.00037 -0.00113 C5 1 0.045478 -0.040829 0.657181 11.00000 0.01579 0.01365 = 0.01936 -0.00123 0.00259 0.00021 C6 1 -0.120103 0.050012 0.674531 11.00000 0.01720 0.01719 = 0.02598 0.00235 0.00260 0.00376 AFIX 137 H4 2 -0.161308 0.004030 0.690039 11.00000 -1.50000 H5 2 -0.163837 0.078926 0.632945 11.00000 -1.50000 H6 2 -0.106096 0.082353 0.723128 11.00000 -1.50000 AFIX 0 C7 1 0.015848 -0.103198 0.711564 11.00000 0.01392 0.01405 = 0.02258 -0.00145 -0.00009 0.00177 C8 1 0.025708 -0.185399 0.683448 11.00000 0.02271 0.01734 = 0.02465 -0.00113 0.00270 0.00432 C9 1 -0.000346 -0.234345 0.758750 11.00000 0.01864 0.01227 = 0.03331 0.00138 -0.00038 0.00091 C10 1 -0.063827 -0.179370 0.813508 11.00000 0.01588 0.01676 = 0.02266 0.00292 0.00121 -0.00293 C11 1 -0.029889 -0.100161 0.786632 11.00000 0.01178 0.01311 = 0.02270 0.00168 -0.00063 0.00026 C12 1 0.139005 0.033532 0.826829 11.00000 0.01925 0.01980 = 0.02563 0.00062 0.00033 -0.00334 AFIX 137 H7 2 0.167316 -0.016867 0.810826 11.00000 -1.50000 H8 2 0.188698 0.055775 0.869640 11.00000 -1.50000 H9 2 0.135536 0.067588 0.778853 11.00000 -1.50000 AFIX 0 C13 1 -0.046291 -0.034759 0.840535 11.00000 0.01344 0.01615 = 0.01960 0.00157 0.00155 0.00109 C14 1 0.025455 0.024544 0.859076 11.00000 0.01809 0.01460 = 0.01985 0.00300 -0.00024 -0.00052 C15 1 -0.019822 0.076849 0.916056 11.00000 0.02640 0.01600 = 0.02007 -0.00039 -0.00268 0.00065 AFIX 43 H26 2 0.018808 0.121255 0.935557 11.00000 -1.20000 AFIX 0 C16 1 -0.123416 0.057793 0.940289 11.00000 0.02529 0.02170 = 0.01669 0.00186 -0.00004 0.00797 C17 1 -0.195234 0.099246 0.998667 11.00000 0.03428 0.03252 = 0.02446 -0.00182 0.00290 0.01408 AFIX 137 H10 2 -0.202769 0.068171 1.048334 11.00000 -1.50000 H11 2 -0.268783 0.107973 0.972407 11.00000 -1.50000 H12 2 -0.161193 0.148748 1.013500 11.00000 -1.50000 AFIX 0 C18 1 0.657296 0.157065 0.793356 11.00000 0.02049 0.02034 = 0.01935 -0.00301 -0.00235 -0.00483 AFIX 137 H13 2 0.598567 0.187332 0.817904 11.00000 -1.50000 H14 2 0.727663 0.185263 0.798352 11.00000 -1.50000 H15 2 0.665073 0.107718 0.822027 11.00000 -1.50000 AFIX 0 C19 1 0.578934 0.077328 0.672124 11.00000 0.01404 0.01401 = 0.01214 -0.00070 0.00183 0.00243 C20 1 0.627639 0.143135 0.704436 11.00000 0.01112 0.01367 = 0.01715 -0.00145 0.00148 0.00063 C21 1 0.650775 0.197055 0.641447 11.00000 0.01440 0.01245 = 0.02200 0.00105 0.00207 -0.00141 AFIX 43 H27 2 0.684013 0.245665 0.652534 11.00000 -1.20000 AFIX 0 C22 1 0.621087 0.172892 0.563758 11.00000 0.01734 0.01390 = 0.02045 0.00183 0.00392 -0.00274 C23 1 0.633959 0.214791 0.484124 11.00000 0.03788 0.01890 = 0.02054 0.00422 0.00325 -0.00730 AFIX 137 H16 2 0.648671 0.269263 0.495318 11.00000 -1.50000 H17 2 0.565494 0.209783 0.449955 11.00000 -1.50000 H18 2 0.696117 0.192683 0.455103 11.00000 -1.50000 AFIX 0 C24 1 0.536882 0.011470 0.716698 11.00000 0.01183 0.01339 = 0.01134 -0.00004 -0.00130 0.00027 C25 1 0.563854 -0.069665 0.692054 11.00000 0.01633 0.01419 = 0.01197 -0.00123 0.00262 0.00097 C26 1 0.497179 -0.121251 0.748473 11.00000 0.02223 0.01180 = 0.01816 -0.00026 0.00268 -0.00076 C27 1 0.467456 -0.068132 0.819065 11.00000 0.02178 0.01725 = 0.01552 0.00482 0.00580 0.00322 C28 1 0.476152 0.012032 0.785016 11.00000 0.01425 0.01375 = 0.01253 0.00037 -0.00131 0.00239 C29 1 0.339149 0.145901 0.700090 11.00000 0.01754 0.01731 = 0.01566 0.00124 -0.00083 0.00341 AFIX 137 H19 2 0.394795 0.178101 0.674428 11.00000 -1.50000 H20 2 0.265820 0.169898 0.692781 11.00000 -1.50000 H21 2 0.337788 0.095024 0.674249 11.00000 -1.50000 AFIX 0 C30 1 0.425581 0.077092 0.825601 11.00000 0.01592 0.01324 = 0.01237 -0.00032 0.00175 0.00007 C31 1 0.368273 0.137762 0.790035 11.00000 0.01241 0.01325 = 0.01611 0.00121 0.00205 -0.00115 C32 1 0.333094 0.190890 0.850643 11.00000 0.01663 0.01118 = 0.02129 -0.00010 0.00426 0.00173 AFIX 43 H28 2 0.293190 0.236558 0.837117 11.00000 -1.20000 AFIX 0 C33 1 0.361653 0.170482 0.929527 11.00000 0.02054 0.01402 = 0.02144 -0.00089 0.00566 0.00161 C34 1 0.336646 0.212399 1.007413 11.00000 0.03947 0.02138 = 0.02029 -0.00406 0.00579 0.00803 AFIX 137 H22 2 0.297880 0.260531 0.993782 11.00000 -1.50000 H23 2 0.406265 0.223786 1.038223 11.00000 -1.50000 H24 2 0.289497 0.180197 1.040989 11.00000 -1.50000 AFIX 0 F1 3 0.127762 -0.203303 0.656424 11.00000 0.03646 0.02109 = 0.04815 0.00454 0.02224 0.01163 F2 3 -0.047545 -0.202207 0.620572 11.00000 0.05508 0.02022 = 0.02996 -0.00508 -0.01143 0.00164 F3 3 0.095494 -0.255459 0.798986 11.00000 0.02335 0.02792 = 0.04135 0.00868 -0.00112 0.00883 F4 3 -0.057125 -0.299044 0.739656 11.00000 0.03824 0.01446 = 0.04429 -0.00368 0.00647 -0.00672 F5 3 -0.041477 -0.193936 0.894108 11.00000 0.03801 0.02011 = 0.02407 0.00602 0.00061 -0.00109 F6 3 -0.175724 -0.190689 0.800910 11.00000 0.01582 0.01984 = 0.04258 0.00061 0.00445 -0.00481 F7 3 0.674448 -0.085570 0.703457 11.00000 0.01774 0.01950 = 0.03846 0.00005 0.00648 0.00339 F8 3 0.539348 -0.084724 0.611829 11.00000 0.04558 0.01865 = 0.01198 -0.00242 0.00074 -0.00447 F9 3 0.550421 -0.184954 0.772687 11.00000 0.05023 0.01680 = 0.03167 0.00821 0.01710 0.01301 F10 3 0.401236 -0.142885 0.707966 11.00000 0.03248 0.03825 = 0.02953 -0.00573 0.00290 -0.01830 F11 3 0.543380 -0.079195 0.883057 11.00000 0.05092 0.02391 = 0.01666 0.00259 -0.00793 0.01053 F12 3 0.367732 -0.085217 0.848655 11.00000 0.03420 0.01961 = 0.04321 0.00507 0.02420 0.00049 S1 4 0.165561 -0.045671 0.600986 11.00000 0.01684 0.01840 = 0.02231 0.00129 0.00507 0.00277 S2 4 -0.168332 -0.026350 0.893744 11.00000 0.01617 0.02192 = 0.02235 0.00083 0.00453 0.00090 S3 4 0.564398 0.082161 0.565724 11.00000 0.02219 0.01408 = 0.01191 0.00051 0.00166 -0.00331 S4 4 0.434125 0.084891 0.931959 11.00000 0.02488 0.01609 = 0.01168 -0.00058 0.00225 0.00440 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM REM R1 = 0.0423 for 5934 Fo > 4sig(Fo) and 0.0570 for all 7774 data REM 459 parameters refined using 0 restraints END WGHT 0.0649 0.0000 REM Highest difference peak 0.840, deepest hole -0.341, 1-sigma level 0.071 Q1 1 0.6042 -0.1436 0.8001 11.00000 0.05 0.84 Q2 1 0.4606 -0.0859 0.8939 11.00000 0.05 0.81 Q3 1 0.3278 -0.0892 0.7928 11.00000 0.05 0.77 Q4 1 0.4591 -0.1871 0.7260 11.00000 0.05 0.74 Q5 1 0.4580 -0.0833 0.6230 11.00000 0.05 0.54 Q6 1 0.0074 -0.2093 0.7182 11.00000 0.05 0.42 Q7 1 0.6419 -0.0850 0.6504 11.00000 0.05 0.40 Q8 1 0.5473 -0.0259 0.7004 11.00000 0.05 0.39 Q9 1 0.3525 0.1669 0.8185 11.00000 0.05 0.37 Q10 1 0.4869 -0.0931 0.7796 11.00000 0.05 0.36 Q11 1 -0.0345 -0.2063 0.7834 11.00000 0.05 0.36 Q12 1 0.4045 0.1104 0.8018 11.00000 0.05 0.35 Q13 1 -0.0532 -0.1376 0.7972 11.00000 0.05 0.35 Q14 1 0.0173 -0.1033 0.7580 11.00000 0.05 0.34 Q15 1 0.6458 0.1671 0.6794 11.00000 0.05 0.33 Q16 1 0.5212 0.0134 0.7603 11.00000 0.05 0.32 Q17 1 0.5258 -0.0895 0.7217 11.00000 0.05 0.31 Q18 1 0.4638 -0.0256 0.8029 11.00000 0.05 0.31 Q19 1 0.0151 0.0468 0.6164 11.00000 0.05 0.31 Q20 1 0.0042 0.0477 0.8841 11.00000 0.05 0.31 ; _shelx_res_checksum 2672 _shelx_hkl_file ; 0 0 3 12.75 133.88 0 0 -3 50.24 103.77 0 0 3 -15.17 154.13 0 0 -3 143.42 97.17 0 0 -3 -6.98 187.18 0 0 3 28.16 115.16 0 0 4220239.7 4168.05 0 0 -4188449.4 3577.14 0 0 5 -143.28 330.31 0 0 5 -10.54 246.03 0 0 -5 20.82 99.77 0 0 -5 -127.23 272.07 0 0 6 5653.51 541.07 0 0 6 5444.69 463.97 0 0 -6 5711.88 566.55 0 0 7 236.60 317.78 0 0 -7 246.61 308.27 0 0 8179263.0 3222.68 0 0 -8165121.3 3199.58 0 0 9 5.13 213.40 0 0 -9 124.56 316.65 0 0 10224432.6 4195.75 0 0 -10231637.7 4834.59 0 0 11 -52.25 373.61 0 0 11 171.18 197.24 0 0 -11 158.88 370.43 0 0 12 1932.55 753.12 0 0 12 2380.85 520.63 0 0 -12 2627.29 1662.67 0 0 13 164.43 576.12 0 0 13 -156.75 259.24 0 0 -13 203.97 626.99 0 0 1458032.30 2888.11 0 0 1448656.64 2259.18 0 0 -1447789.21 2610.32 0 0 15 260.37 256.55 0 0 15 142.26 287.28 0 0 -15 198.04 496.23 0 0 1632295.96 2127.25 0 0 -1631527.87 2064.42 0 0 17 590.52 590.91 0 0 -17 669.30 780.98 0 0 1850723.89 3552.92 0 0 -1850661.69 3491.12 0 0 19 169.26 662.70 0 0 -19 501.23 655.14 0 0 2011813.35 1814.27 0 0 -2010909.43 2078.77 0 0 21 739.73 719.67 0 0 -21 -14.99 613.49 0 1 2 411.53 184.67 0 -1 -2 343.28 126.08 0 1 -2 370.06 192.47 0 1 2 353.19 119.94 0 -1 2 135.03 141.73 0 1 -2 364.14 153.37 0 -1 -2 158.56 176.69 0 1 2 460.12 182.48 0 -1 2 232.35 232.50 0 1 3 2819.35 360.49 0 -1 -3 1612.57 204.38 0 1 -3 2383.20 343.49 0 1 3 2321.55 278.89 0 -1 -3 2856.40 317.06 0 -1 3 2558.57 550.48 0 1 -3 3114.52 352.26 0 1 3 3334.80 378.39 0 1 -3 2727.74 259.36 0 -1 3 3389.31 309.96 0 1 412854.21 812.73 0 1 410753.48 615.37 0 -1 -411952.12 678.04 0 -1 412852.43 747.22 0 1 -4 8442.91 521.97 0 -1 -411946.69 816.87 0 1 -410994.75 706.97 0 1 516618.91 957.81 0 1 515374.92 809.77 0 -1 -514195.11 753.57 0 -1 515277.22 1581.24 0 -1 -515061.98 992.76 0 1 -514942.85 842.37 0 1 613872.62 869.79 0 -1 613811.64 879.65 0 1 613284.17 855.06 0 -1 611774.14 1106.76 0 -1 -611207.61 772.07 0 1 -611673.93 732.05 0 1 718852.16 1143.83 0 -1 727177.90 1448.26 0 1 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14 7 3 990.89 834.54 14 -7 3 171.42 980.39 -14 -7 -3 309.17 748.63 -14 7 -3 333.92 579.01 14 7 4 380.17 780.15 14 -7 4 751.46 923.12 -14 -7 -4 616.93 792.74 -14 7 -4 -67.95 586.25 14 7 5 3671.19 3316.72 14 -7 5 6785.76 3546.94 -14 -7 -5 8770.49 1352.42 -14 7 -5 6859.37 3350.88 14 -7 6 384.87 622.15 14 8 -6 613.15 645.24 -14 -8 6 759.04 736.82 14 8 -520083.85 3936.65 -14 -8 523903.45 2000.80 14 8 -4 4919.81 3540.10 -14 -8 4 6606.21 1308.39 14 8 -3 3146.93 2566.93 -14 -8 3 2360.34 1480.69 14 8 -2 6257.60 3887.96 -14 -8 2 7839.76 1582.55 -14 8 2 6555.01 2296.56 14 8 -1 1983.07 1883.92 14 -8 -1 1309.15 1273.45 -14 -8 1 927.35 1277.84 14 8 0 1092.12 1602.28 14 -8 0 821.96 1170.42 -14 -8 0 926.96 907.97 14 8 1 3662.55 1898.67 14 -8 1 2706.75 1764.43 -14 -8 -1 1162.22 2191.80 -14 8 -1 2021.16 2173.08 14 8 2 337.33 421.90 14 -8 2 182.85 605.56 -14 -8 -2 250.59 477.14 -14 8 -2 -11.30 660.07 14 8 3 3926.57 1191.24 14 -8 3 4315.91 3639.39 -14 -8 -3 2523.19 2456.52 -14 8 -3 2498.57 2821.13 14 8 4 6932.59 4531.82 14 -8 4 9671.68 1897.25 -14 -8 -410850.11 3237.10 -14 8 -411426.61 1497.59 14 9 -4 4671.89 2715.74 -14 -9 4 2685.83 2275.38 14 9 -3 1066.99 995.73 -14 -9 3 1672.19 1166.79 14 9 -2 1476.53 782.22 14 -9 -2 858.79 1173.64 -14 -9 2 -100.70 721.39 14 9 -1 653.04 656.05 14 -9 -1 314.21 470.33 -14 -9 1 875.28 766.17 14 9 0 341.95 818.78 14 -9 0 530.26 865.97 -14 -9 0 1063.54 780.49 -14 9 0 373.41 603.85 14 9 1 4436.40 2969.67 14 -9 1 4312.43 3151.75 -14 -9 -1 2352.22 2487.14 -14 9 -1 3314.21 786.60 14 9 2 652.25 905.49 14 -9 2 249.08 381.23 -14 -9 -2 570.03 1125.32 -14 9 -2 182.86 519.18 14 9 3 203.87 810.34 14 -9 3 239.53 752.38 -14 -9 -3 472.19 385.03 -14 9 -3 218.53 720.88 14 10 -1 711.89 786.93 14 -10 -1 407.26 830.82 -14 -10 1 540.55 518.60 14 10 0 15.38 752.68 14 -10 0 392.35 865.11 -14 10 0 261.82 723.84 15 0 -664815.19 3543.18 -15 0 684910.17 3967.72 15 0 -5 43.75 268.80 -15 0 5 224.65 616.49 15 0 -437672.34 3153.13 -15 0 435174.30 2744.86 15 0 -3 329.09 766.46 -15 0 3 531.29 538.60 15 0 -231389.76 2868.86 -15 0 233539.04 3112.05 15 0 -1 296.25 800.54 -15 0 1 400.48 706.07 15 0 057087.73 4239.26 -15 0 048430.75 3623.47 15 0 1 132.50 870.03 -15 0 -1 362.81 518.30 15 0 2 2156.75 2314.02 -15 0 -2 2865.09 876.39 15 0 3 305.52 476.74 -15 0 -3 86.01 675.04 15 0 4 6080.88 1436.01 -15 0 -4 9316.16 1289.66 15 0 5 214.66 645.03 -15 0 -5 354.53 517.44 15 -1 -6 203.85 632.15 15 1 -6 686.88 1005.95 -15 -1 6 176.00 489.55 -15 1 6 327.36 892.76 15 1 -5 317.14 710.48 15 -1 -5 512.70 514.55 -15 -1 5 324.90 241.21 -15 1 5 98.18 569.02 15 -1 -4 318.35 455.11 15 1 -4 775.16 817.98 -15 -1 4 661.02 683.66 -15 1 4 911.74 1063.25 15 1 -3 3888.58 1986.18 15 -1 -3 4618.14 3314.34 -15 -1 3 4046.19 1752.30 -15 1 3 1675.86 2354.12 15 -1 -210807.85 1343.50 15 1 -2 7835.66 3687.91 -15 -1 214043.02 1456.71 -15 1 210283.06 1124.53 15 1 -111411.55 1669.51 15 -1 -110967.64 1320.28 -15 -1 1 9796.34 3712.02 -15 1 1 9055.15 2409.80 15 1 0 3987.62 2755.56 15 -1 0 4180.13 3168.43 -15 -1 0 5638.64 2435.87 -15 1 0 3815.07 3514.22 15 -1 1 6114.31 4276.44 15 1 1 4155.24 4596.60 -15 -1 -1 5061.37 4458.30 -15 1 -1 4740.31 2589.83 15 -1 2 1848.08 1799.52 15 1 2 2977.85 977.81 -15 -1 -2 1288.39 1617.75 -15 1 -2 2317.84 2248.88 15 -1 3 1336.02 971.07 15 1 3 904.78 1716.03 -15 -1 -3 801.65 1018.73 -15 1 -3 94.42 691.75 15 1 4 2811.71 2387.45 15 -1 4 1114.43 1365.94 -15 1 -4 2496.27 2277.61 -15 -1 -4 1719.15 1522.89 15 -1 5 968.49 915.28 15 1 5 545.07 867.87 15 -2 -615791.97 2305.05 15 2 -614772.11 3168.58 -15 -2 617446.30 1611.53 15 -2 -5 8784.74 1790.10 15 2 -5 6944.76 3558.35 -15 -2 5 6800.23 1649.30 -15 2 5 6922.74 2244.77 15 -2 -422204.97 2661.08 15 2 -418423.62 1965.73 -15 -2 422526.01 2134.58 -15 2 422334.44 2090.14 15 -2 -3 3900.11 2400.35 15 2 -3 5312.04 2232.45 -15 -2 3 4478.48 1670.28 -15 2 3 3794.09 3081.55 15 -2 -2 8279.93 1225.60 15 2 -2 5194.65 2681.38 -15 -2 2 7878.12 1058.05 -15 2 2 8439.87 1218.20 15 -2 -1 157.46 361.89 15 2 -1 624.81 1079.11 -15 -2 1 107.55 1025.02 -15 2 1 862.10 1116.21 15 -2 019818.78 1917.93 15 2 020462.38 2041.25 -15 -2 022497.01 2297.10 -15 2 019757.45 2013.05 15 -2 1 77.04 434.52 15 2 1 247.42 547.31 -15 -2 -1 213.38 749.26 -15 2 -1 395.67 666.42 15 -2 2 409.84 529.75 15 2 2 289.32 904.60 -15 -2 -2 599.26 854.72 -15 2 -2 147.51 592.92 15 -2 3 378.97 831.91 15 2 3 353.96 456.52 -15 -2 -3 1004.20 1375.53 -15 2 -3 1434.87 1371.51 15 2 411827.59 1389.37 -15 -2 -410287.32 2532.65 -15 2 -411987.00 1325.11 15 -3 -6 1871.67 1717.67 15 3 -6 2999.16 2297.63 -15 -3 6 2170.00 2744.50 15 -3 -5 547.21 637.53 15 3 -5 866.07 1288.14 -15 -3 5 1128.37 1370.63 -15 3 5 797.48 803.85 15 -3 -4 2647.15 1631.80 15 3 -4 2210.89 1575.34 -15 -3 4 2259.48 2310.76 -15 3 4 1734.17 1512.32 15 -3 -3 7.40 567.24 15 3 -3 228.78 560.80 -15 -3 3 399.77 466.23 -15 3 3 80.88 366.92 15 -3 -2 491.43 446.80 15 3 -2 811.64 959.01 -15 -3 2 911.13 735.25 -15 3 2 693.47 1148.05 15 -3 -1 192.33 467.37 15 3 -1 671.31 1205.29 -15 -3 1 406.44 453.77 -15 3 1 545.80 445.23 15 -3 0 111.86 660.17 15 3 0 258.93 762.79 -15 -3 0 433.81 903.89 -15 3 0 336.14 620.62 15 3 1 383.67 563.31 -15 -3 -1 14.51 862.69 -15 3 -1 416.69 760.23 15 3 2 1087.05 846.09 -15 -3 -2 797.31 821.15 -15 3 -2 177.92 741.80 15 3 3 99.60 624.40 -15 -3 -3 243.48 489.47 -15 3 -3 367.88 604.02 15 3 4 432.02 547.99 -15 -3 -4 609.24 765.19 -15 3 -4 1257.57 1120.65 15 4 -5 341.97 1020.15 -15 -4 5 463.30 674.64 15 4 -423948.31 2033.04 -15 -4 425786.21 1961.19 -15 4 419657.45 1667.16 15 4 -3 1898.94 1186.00 -15 -4 3 890.50 971.39 -15 4 3 1031.03 1473.08 15 4 -213625.17 1569.57 -15 -4 211173.94 2367.27 -15 4 213186.56 1385.66 15 4 -1 665.06 680.73 -15 -4 1 238.69 1048.18 -15 4 1 816.34 1228.28 15 4 0 854.23 1360.92 -15 -4 0 282.30 688.04 -15 4 0 1153.60 1279.85 15 4 1 663.80 1460.91 -15 -4 -1 389.34 754.51 -15 4 -1 668.64 666.46 15 4 2 1908.43 1429.78 -15 -4 -2 1448.84 1082.39 -15 4 -2 1527.91 1348.97 15 4 3 490.57 1146.84 -15 -4 -3 1369.91 1234.51 -15 4 -3 983.47 1636.87 15 5 -4 1234.16 908.25 -15 -5 4 1296.50 741.57 -15 5 4 574.63 985.02 15 5 -3 1190.69 1310.94 -15 -5 3 1011.16 1282.63 -15 5 3 703.13 782.16 15 5 -2 666.05 849.00 -15 -5 2 626.08 1463.67 -15 5 2 979.69 1212.59 15 5 -1 1968.12 1878.55 -15 -5 1 897.74 1076.51 -15 5 1 1420.62 1662.08 15 5 0 -153.51 805.81 -15 -5 0 664.80 891.40 -15 5 0 850.60 645.41 15 5 1 1389.95 1794.20 -15 -5 -1 168.66 413.39 -15 5 -1 414.77 658.80 15 5 2 590.16 1120.67 -15 -5 -2 140.11 588.86 -15 5 -2 212.89 255.64 15 6 -2 927.39 1059.08 -15 -6 2 296.60 645.87 -15 6 2 776.10 971.44 15 6 -115150.48 2512.26 -15 -6 113704.24 1536.45 -15 6 112344.39 3057.97 15 6 014809.91 1652.35 -15 -6 013234.42 1303.98 -15 6 013566.47 1250.92 15 6 114302.77 1623.31 -15 -6 -116593.47 1665.64 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 11357 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 0.21828(16) 0.07522(11) 0.49614(12) 0.0229(4) Uani 1 1 d . . . . . H1 H 0.1841 0.1201 0.4689 0.034 Uiso 1 1 calc R U . . . H2 H 0.2348 0.0363 0.4549 0.034 Uiso 1 1 calc R U . . . H3 H 0.2873 0.0908 0.5255 0.034 Uiso 1 1 calc R U . . . C2 C 0.13997(15) 0.04244(10) 0.55584(11) 0.0187(4) Uani 1 1 d . . . . . C3 C 0.04360(15) 0.07326(10) 0.58251(11) 0.0177(4) Uani 1 1 d . . . . . H25 H 0.0158 0.1217 0.5642 0.021 Uiso 1 1 calc R U . . . C4 C -0.01173(15) 0.02668(10) 0.64013(11) 0.0160(4) Uani 1 1 d . . . . . C5 C 0.04548(15) -0.04083(10) 0.65718(11) 0.0162(4) Uani 1 1 d . . . . . C6 C -0.12010(15) 0.05001(10) 0.67453(12) 0.0201(4) Uani 1 1 d . . . . . H4 H -0.1613 0.0040 0.6900 0.030 Uiso 1 1 calc R U . . . H5 H -0.1638 0.0789 0.6329 0.030 Uiso 1 1 calc R U . . . H6 H -0.1061 0.0824 0.7231 0.030 Uiso 1 1 calc R U . . . C7 C 0.01585(14) -0.10320(10) 0.71156(12) 0.0169(4) Uani 1 1 d . . . . . C8 C 0.02571(16) -0.18540(11) 0.68345(12) 0.0215(4) Uani 1 1 d . . . . . C9 C -0.00035(15) -0.23435(11) 0.75875(12) 0.0214(4) Uani 1 1 d . . . . . C10 C -0.06383(15) -0.17937(10) 0.81351(12) 0.0184(4) Uani 1 1 d . . . . . C11 C -0.02989(14) -0.10016(10) 0.78663(11) 0.0159(4) Uani 1 1 d . . . . . C12 C 0.13901(15) 0.03353(11) 0.82683(12) 0.0216(4) Uani 1 1 d . . . . . H7 H 0.1673 -0.0169 0.8108 0.032 Uiso 1 1 calc R U . . . H8 H 0.1887 0.0558 0.8696 0.032 Uiso 1 1 calc R U . . . H9 H 0.1355 0.0676 0.7789 0.032 Uiso 1 1 calc R U . . . C13 C -0.04629(15) -0.03476(10) 0.84053(11) 0.0164(4) Uani 1 1 d . . . . . C14 C 0.02545(15) 0.02454(10) 0.85908(11) 0.0175(4) Uani 1 1 d . . . . . C15 C -0.01982(16) 0.07685(10) 0.91606(11) 0.0209(4) Uani 1 1 d . . . . . H26 H 0.0188 0.1213 0.9356 0.025 Uiso 1 1 calc R U . . . C16 C -0.12342(16) 0.05779(11) 0.94029(11) 0.0213(4) Uani 1 1 d . . . . . C17 C -0.19523(18) 0.09925(12) 0.99867(13) 0.0304(5) Uani 1 1 d . . . . . H10 H -0.2028 0.0682 1.0483 0.046 Uiso 1 1 calc R U . . . H11 H -0.2688 0.1080 0.9724 0.046 Uiso 1 1 calc R U . . . H12 H -0.1612 0.1487 1.0135 0.046 Uiso 1 1 calc R U . . . C18 C 0.65730(15) 0.15706(11) 0.79336(11) 0.0201(4) Uani 1 1 d . . . . . H13 H 0.5986 0.1873 0.8179 0.030 Uiso 1 1 calc R U . . . H14 H 0.7277 0.1853 0.7984 0.030 Uiso 1 1 calc R U . . . H15 H 0.6651 0.1077 0.8220 0.030 Uiso 1 1 calc R U . . . C19 C 0.57893(14) 0.07733(10) 0.67212(10) 0.0134(4) Uani 1 1 d . . . . . C20 C 0.62764(14) 0.14314(10) 0.70444(11) 0.0140(4) Uani 1 1 d . . . . . C21 C 0.65077(14) 0.19706(10) 0.64145(11) 0.0163(4) Uani 1 1 d . . . . . H27 H 0.6840 0.2457 0.6525 0.020 Uiso 1 1 calc R U . . . C22 C 0.62109(15) 0.17289(10) 0.56376(11) 0.0171(4) Uani 1 1 d . . . . . C23 C 0.63396(18) 0.21479(11) 0.48412(12) 0.0257(4) Uani 1 1 d . . . . . H16 H 0.6487 0.2693 0.4953 0.039 Uiso 1 1 calc R U . . . H17 H 0.5655 0.2098 0.4500 0.039 Uiso 1 1 calc R U . . . H18 H 0.6961 0.1927 0.4551 0.039 Uiso 1 1 calc R U . . . C24 C 0.53688(14) 0.01147(9) 0.71670(10) 0.0122(3) Uani 1 1 d . . . . . C25 C 0.56385(15) -0.06967(10) 0.69205(10) 0.0141(4) Uani 1 1 d . . . . . C26 C 0.49718(15) -0.12125(11) 0.74847(11) 0.0173(4) Uani 1 1 d . . . . . C27 C 0.46746(15) -0.06813(10) 0.81907(11) 0.0181(4) Uani 1 1 d . . . . . C28 C 0.47615(14) 0.01203(10) 0.78502(10) 0.0136(4) Uani 1 1 d . . . . . C29 C 0.33915(15) 0.14590(10) 0.70009(10) 0.0169(4) Uani 1 1 d . . . . . H19 H 0.3948 0.1781 0.6744 0.025 Uiso 1 1 calc R U . . . H20 H 0.2658 0.1699 0.6928 0.025 Uiso 1 1 calc R U . . . H21 H 0.3378 0.0950 0.6742 0.025 Uiso 1 1 calc R U . . . C30 C 0.42558(15) 0.07709(10) 0.82560(10) 0.0138(4) Uani 1 1 d . . . . . C31 C 0.36827(14) 0.13776(10) 0.79003(10) 0.0139(4) Uani 1 1 d . . . . . C32 C 0.33309(15) 0.19089(10) 0.85064(11) 0.0163(4) Uani 1 1 d . . . . . H28 H 0.2932 0.2366 0.8371 0.020 Uiso 1 1 calc R U . . . C33 C 0.36165(16) 0.17048(10) 0.92953(11) 0.0185(4) Uani 1 1 d . . . . . C34 C 0.33665(18) 0.21240(11) 1.00741(12) 0.0269(5) Uani 1 1 d . . . . . H22 H 0.2979 0.2605 0.9938 0.040 Uiso 1 1 calc R U . . . H23 H 0.4063 0.2238 1.0382 0.040 Uiso 1 1 calc R U . . . H24 H 0.2895 0.1802 1.0410 0.040 Uiso 1 1 calc R U . . . F1 F 0.12776(10) -0.20330(6) 0.65642(8) 0.0347(3) Uani 1 1 d . . . . . F2 F -0.04755(11) -0.20221(6) 0.62057(7) 0.0354(3) Uani 1 1 d . . . . . F3 F 0.09549(9) -0.25546(7) 0.79899(7) 0.0309(3) Uani 1 1 d . . . . . F4 F -0.05712(10) -0.29904(6) 0.73966(8) 0.0322(3) Uani 1 1 d . . . . . F5 F -0.04148(10) -0.19394(6) 0.89411(7) 0.0274(3) Uani 1 1 d . . . . . F6 F -0.17572(9) -0.19069(6) 0.80091(7) 0.0260(3) Uani 1 1 d . . . . . F7 F 0.67445(9) -0.08557(6) 0.70346(7) 0.0251(3) Uani 1 1 d . . . . . F8 F 0.53935(10) -0.08472(6) 0.61183(6) 0.0254(3) Uani 1 1 d . . . . . F9 F 0.55042(11) -0.18495(6) 0.77269(7) 0.0325(3) Uani 1 1 d . . . . . F10 F 0.40124(10) -0.14289(7) 0.70797(7) 0.0334(3) Uani 1 1 d . . . . . F11 F 0.54338(11) -0.07919(6) 0.88306(7) 0.0307(3) Uani 1 1 d . . . . . F12 F 0.36773(10) -0.08522(6) 0.84865(8) 0.0317(3) Uani 1 1 d . . . . . S1 S 0.16556(4) -0.04567(3) 0.60099(3) 0.01907(12) Uani 1 1 d . . . . . S2 S -0.16833(4) -0.02635(3) 0.89374(3) 0.02004(12) Uani 1 1 d . . . . . S3 S 0.56440(4) 0.08216(2) 0.56572(3) 0.01603(11) Uani 1 1 d . . . . . S4 S 0.43413(4) 0.08489(3) 0.93196(3) 0.01751(12) 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 0.0236(10) 0.0235(10) 0.0219(10) 0.0027(8) 0.0027(8) -0.0036(8) C2 0.0199(9) 0.0191(9) 0.0169(9) 0.0003(7) -0.0022(7) -0.0043(7) C3 0.0193(9) 0.0141(9) 0.0194(9) 0.0000(7) -0.0029(7) -0.0017(7) C4 0.0154(9) 0.0150(9) 0.0175(9) -0.0011(7) -0.0004(7) -0.0011(7) C5 0.0158(9) 0.0137(9) 0.0194(9) -0.0012(7) 0.0026(7) 0.0002(7) C6 0.0172(9) 0.0172(9) 0.0260(10) 0.0023(8) 0.0026(8) 0.0038(7) C7 0.0139(9) 0.0140(9) 0.0226(10) -0.0015(7) -0.0001(7) 0.0018(7) C8 0.0227(10) 0.0173(9) 0.0247(10) -0.0011(8) 0.0027(8) 0.0043(8) C9 0.0186(9) 0.0123(9) 0.0333(11) 0.0014(8) -0.0004(8) 0.0009(7) C10 0.0159(9) 0.0168(9) 0.0227(10) 0.0029(7) 0.0012(8) -0.0029(7) C11 0.0118(8) 0.0131(9) 0.0227(10) 0.0017(7) -0.0006(7) 0.0003(7) C12 0.0193(10) 0.0198(10) 0.0256(10) 0.0006(8) 0.0003(8) -0.0033(8) C13 0.0134(9) 0.0162(9) 0.0196(9) 0.0016(7) 0.0015(7) 0.0011(7) C14 0.0181(9) 0.0146(9) 0.0198(9) 0.0030(7) -0.0002(7) -0.0005(7) C15 0.0264(11) 0.0160(9) 0.0201(10) -0.0004(7) -0.0027(8) 0.0006(8) C16 0.0253(10) 0.0217(10) 0.0167(9) 0.0019(8) 0.0000(8) 0.0080(8) C17 0.0343(12) 0.0325(12) 0.0245(11) -0.0018(9) 0.0029(9) 0.0141(10) C18 0.0205(10) 0.0203(10) 0.0193(10) -0.0030(7) -0.0023(8) -0.0048(8) C19 0.0140(9) 0.0140(9) 0.0121(8) -0.0007(6) 0.0018(7) 0.0024(7) C20 0.0111(8) 0.0137(8) 0.0171(9) -0.0015(7) 0.0015(7) 0.0006(7) C21 0.0144(9) 0.0125(9) 0.0220(10) 0.0011(7) 0.0021(7) -0.0014(7) C22 0.0173(9) 0.0139(9) 0.0204(10) 0.0018(7) 0.0039(7) -0.0027(7) C23 0.0379(12) 0.0189(10) 0.0205(10) 0.0042(8) 0.0032(9) -0.0073(9) C24 0.0118(8) 0.0134(8) 0.0113(8) 0.0000(7) -0.0013(7) 0.0003(7) C25 0.0163(9) 0.0142(8) 0.0120(8) -0.0012(7) 0.0026(7) 0.0010(7) C26 0.0222(9) 0.0118(9) 0.0182(9) -0.0003(7) 0.0027(8) -0.0008(7) C27 0.0218(10) 0.0173(9) 0.0155(9) 0.0048(7) 0.0058(8) 0.0032(7) C28 0.0143(8) 0.0137(9) 0.0125(8) 0.0004(7) -0.0013(7) 0.0024(7) C29 0.0175(9) 0.0173(9) 0.0157(9) 0.0012(7) -0.0008(7) 0.0034(7) C30 0.0159(9) 0.0132(8) 0.0124(8) -0.0003(6) 0.0017(7) 0.0001(7) C31 0.0124(8) 0.0133(8) 0.0161(9) 0.0012(7) 0.0020(7) -0.0011(7) C32 0.0166(9) 0.0112(8) 0.0213(10) -0.0001(7) 0.0043(7) 0.0017(7) C33 0.0205(10) 0.0140(9) 0.0214(10) -0.0009(7) 0.0057(8) 0.0016(7) C34 0.0395(12) 0.0214(10) 0.0203(10) -0.0041(8) 0.0058(9) 0.0080(9) F1 0.0365(8) 0.0211(6) 0.0482(8) 0.0045(5) 0.0222(6) 0.0116(5) F2 0.0551(9) 0.0202(6) 0.0300(7) -0.0051(5) -0.0114(6) 0.0016(6) F3 0.0233(6) 0.0279(7) 0.0414(7) 0.0087(5) -0.0011(5) 0.0088(5) F4 0.0382(8) 0.0145(6) 0.0443(8) -0.0037(5) 0.0065(6) -0.0067(5) F5 0.0380(7) 0.0201(6) 0.0241(6) 0.0060(5) 0.0006(5) -0.0011(5) F6 0.0158(6) 0.0198(6) 0.0426(7) 0.0006(5) 0.0044(5) -0.0048(4) F7 0.0177(6) 0.0195(6) 0.0385(7) 0.0000(5) 0.0065(5) 0.0034(4) F8 0.0456(8) 0.0187(6) 0.0120(5) -0.0024(4) 0.0007(5) -0.0045(5) F9 0.0502(8) 0.0168(6) 0.0317(7) 0.0082(5) 0.0171(6) 0.0130(6) F10 0.0325(7) 0.0382(7) 0.0295(7) -0.0057(5) 0.0029(5) -0.0183(6) F11 0.0509(8) 0.0239(6) 0.0167(6) 0.0026(5) -0.0079(5) 0.0105(5) F12 0.0342(7) 0.0196(6) 0.0432(8) 0.0051(5) 0.0242(6) 0.0005(5) S1 0.0168(2) 0.0184(2) 0.0223(3) 0.00129(18) 0.00507(19) 0.00277(18) S2 0.0162(2) 0.0219(2) 0.0223(3) 0.00083(19) 0.00453(19) 0.00090(18) S3 0.0222(2) 0.0141(2) 0.0119(2) 0.00051(16) 0.00166(18) -0.00331(17) S4 0.0249(3) 0.0161(2) 0.0117(2) -0.00058(16) 0.00225(18) 0.00440(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 C3 C2 C1 128.60(17) . . ? C3 C2 S1 110.71(14) . . ? C1 C2 S1 120.68(14) . . ? C2 C3 C4 114.34(17) . . ? C5 C4 C3 111.85(16) . . ? C5 C4 C6 126.13(16) . . ? C3 C4 C6 122.00(16) . . ? C4 C5 C7 128.53(17) . . ? C4 C5 S1 110.64(13) . . ? C7 C5 S1 120.82(13) . . ? C11 C7 C5 129.47(16) . . ? C11 C7 C8 110.42(15) . . ? C5 C7 C8 119.92(16) . . ? F2 C8 F1 106.02(15) . . ? F2 C8 C7 112.14(15) . . ? F1 C8 C7 113.53(16) . . ? F2 C8 C9 109.59(16) . . ? F1 C8 C9 110.37(15) . . ? C7 C8 C9 105.22(16) . . ? F4 C9 F3 107.45(15) . . ? F4 C9 C10 113.28(15) . . ? F3 C9 C10 108.86(16) . . ? F4 C9 C8 113.42(16) . . ? F3 C9 C8 109.80(15) . . ? C10 C9 C8 103.95(15) . . ? F5 C10 F6 105.94(14) . . ? F5 C10 C11 114.02(15) . . ? F6 C10 C11 111.40(15) . . ? F5 C10 C9 111.27(15) . . ? F6 C10 C9 109.53(15) . . ? C11 C10 C9 104.73(15) . . ? C7 C11 C13 129.88(16) . . ? C7 C11 C10 110.44(15) . . ? C13 C11 C10 119.66(16) . . ? C14 C13 C11 128.41(17) . . ? C14 C13 S2 111.36(14) . . ? C11 C13 S2 120.21(13) . . ? C13 C14 C15 111.70(17) . . ? C13 C14 C12 125.41(17) . . ? C15 C14 C12 122.86(17) . . ? C16 C15 C14 114.32(17) . . ? C15 C16 C17 128.71(19) . . ? C15 C16 S2 110.70(14) . . ? C17 C16 S2 120.59(16) . . ? C20 C19 C24 127.79(16) . . ? C20 C19 S3 111.36(13) . . ? C24 C19 S3 120.77(13) . . ? C19 C20 C21 111.34(16) . . ? C19 C20 C18 125.72(16) . . ? C21 C20 C18 122.90(16) . . ? C22 C21 C20 114.32(16) . . ? C21 C22 C23 128.15(17) . . ? C21 C22 S3 110.75(13) . . ? C23 C22 S3 121.10(14) . . ? C28 C24 C19 127.77(15) . . ? C28 C24 C25 110.76(14) . . ? C19 C24 C25 121.39(15) . . ? F8 C25 F7 105.41(14) . . ? F8 C25 C24 113.42(14) . . ? F7 C25 C24 111.91(14) . . ? F8 C25 C26 111.44(14) . . ? F7 C25 C26 109.35(14) . . ? C24 C25 C26 105.37(14) . . ? F9 C26 F10 107.62(15) . . ? F9 C26 C27 113.90(15) . . ? F10 C26 C27 108.16(15) . . ? F9 C26 C25 113.99(15) . . ? F10 C26 C25 109.06(14) . . ? C27 C26 C25 103.92(15) . . ? F12 C27 F11 105.94(14) . . ? F12 C27 C28 114.38(15) . . ? F11 C27 C28 110.81(15) . . ? F12 C27 C26 112.03(15) . . ? F11 C27 C26 108.48(15) . . ? C28 C27 C26 105.15(14) . . ? C24 C28 C30 128.84(15) . . ? C24 C28 C27 110.07(14) . . ? C30 C28 C27 121.08(15) . . ? C31 C30 C28 128.11(16) . . ? C31 C30 S4 111.61(13) . . ? C28 C30 S4 120.28(13) . . ? C30 C31 C32 111.31(16) . . ? C30 C31 C29 125.26(16) . . ? C32 C31 C29 123.33(16) . . ? C33 C32 C31 114.30(16) . . ? C32 C33 C34 128.07(17) . . ? C32 C33 S4 110.77(13) . . ? C34 C33 S4 121.16(14) . . ? C2 S1 C5 92.45(9) . . ? C16 S2 C13 91.93(9) . . ? C22 S3 C19 92.22(8) . . ? C33 S4 C30 92.00(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 1.495(3) . ? C2 C3 1.365(3) . ? C2 S1 1.7227(19) . ? C3 C4 1.425(3) . ? C4 C5 1.384(2) . ? C4 C6 1.497(2) . ? C5 C7 1.454(2) . ? C5 S1 1.7445(19) . ? C7 C11 1.362(3) . ? C7 C8 1.508(2) . ? C8 F2 1.356(2) . ? C8 F1 1.359(2) . ? C8 C9 1.536(3) . ? C9 F4 1.347(2) . ? C9 F3 1.355(2) . ? C9 C10 1.533(3) . ? C10 F5 1.353(2) . ? C10 F6 1.370(2) . ? C10 C11 1.508(2) . ? C11 C13 1.455(2) . ? C12 C14 1.493(3) . ? C13 C14 1.372(2) . ? C13 S2 1.7424(19) . ? C14 C15 1.424(3) . ? C15 C16 1.365(3) . ? C16 C17 1.496(3) . ? C16 S2 1.726(2) . ? C18 C20 1.497(2) . ? C19 C20 1.381(2) . ? C19 C24 1.458(2) . ? C19 S3 1.7362(18) . ? C20 C21 1.426(2) . ? C21 C22 1.367(3) . ? C22 C23 1.501(3) . ? C22 S3 1.7209(18) . ? C24 C28 1.356(3) . ? C24 C25 1.507(2) . ? C25 F8 1.353(2) . ? C25 F7 1.366(2) . ? C25 C26 1.534(2) . ? C26 F9 1.332(2) . ? C26 F10 1.361(2) . ? C26 C27 1.529(3) . ? C27 F12 1.345(2) . ? C27 F11 1.372(2) . ? C27 C28 1.506(2) . ? C28 C30 1.457(2) . ? C29 C31 1.499(2) . ? C30 C31 1.376(2) . ? C30 S4 1.7359(18) . ? C31 C32 1.429(2) . ? C32 C33 1.363(3) . ? C33 C34 1.504(3) . ? C33 S4 1.7260(19) . ? 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 -179.99(18) . . . . ? S1 C2 C3 C4 0.2(2) . . . . ? C2 C3 C4 C5 0.3(2) . . . . ? C2 C3 C4 C6 -178.37(17) . . . . ? C3 C4 C5 C7 -179.24(18) . . . . ? C6 C4 C5 C7 -0.7(3) . . . . ? C3 C4 C5 S1 -0.6(2) . . . . ? C6 C4 C5 S1 178.00(15) . . . . ? C4 C5 C7 C11 -39.6(3) . . . . ? S1 C5 C7 C11 141.79(18) . . . . ? C4 C5 C7 C8 134.8(2) . . . . ? S1 C5 C7 C8 -43.8(2) . . . . ? C11 C7 C8 F2 108.81(19) . . . . ? C5 C7 C8 F2 -66.6(2) . . . . ? C11 C7 C8 F1 -131.06(17) . . . . ? C5 C7 C8 F1 53.5(2) . . . . ? C11 C7 C8 C9 -10.3(2) . . . . ? C5 C7 C8 C9 174.30(16) . . . . ? F2 C8 C9 F4 22.9(2) . . . . ? F1 C8 C9 F4 -93.53(19) . . . . ? C7 C8 C9 F4 143.62(15) . . . . ? F2 C8 C9 F3 143.08(15) . . . . ? F1 C8 C9 F3 26.7(2) . . . . ? C7 C8 C9 F3 -96.16(17) . . . . ? F2 C8 C9 C10 -100.59(17) . . . . ? F1 C8 C9 C10 143.01(15) . . . . ? C7 C8 C9 C10 20.17(19) . . . . ? F4 C9 C10 F5 90.22(18) . . . . ? F3 C9 C10 F5 -29.2(2) . . . . ? C8 C9 C10 F5 -146.23(15) . . . . ? F4 C9 C10 F6 -26.6(2) . . . . ? F3 C9 C10 F6 -146.03(14) . . . . ? C8 C9 C10 F6 96.98(17) . . . . ? F4 C9 C10 C11 -146.13(15) . . . . ? F3 C9 C10 C11 94.40(17) . . . . ? C8 C9 C10 C11 -22.58(18) . . . . ? C5 C7 C11 C13 -11.1(3) . . . . ? C8 C7 C11 C13 174.03(17) . . . . ? C5 C7 C11 C10 170.34(18) . . . . ? C8 C7 C11 C10 -4.5(2) . . . . ? F5 C10 C11 C7 139.33(17) . . . . ? F6 C10 C11 C7 -100.83(18) . . . . ? C9 C10 C11 C7 17.5(2) . . . . ? F5 C10 C11 C13 -39.4(2) . . . . ? F6 C10 C11 C13 80.4(2) . . . . ? C9 C10 C11 C13 -161.26(16) . . . . ? C7 C11 C13 C14 -42.2(3) . . . . ? C10 C11 C13 C14 136.29(19) . . . . ? C7 C11 C13 S2 139.84(18) . . . . ? C10 C11 C13 S2 -41.7(2) . . . . ? C11 C13 C14 C15 -178.61(18) . . . . ? S2 C13 C14 C15 -0.5(2) . . . . ? C11 C13 C14 C12 -0.5(3) . . . . ? S2 C13 C14 C12 177.61(15) . . . . ? C13 C14 C15 C16 0.0(2) . . . . ? C12 C14 C15 C16 -178.11(17) . . . . ? C14 C15 C16 C17 -179.86(18) . . . . ? C14 C15 C16 S2 0.4(2) . . . . ? C24 C19 C20 C21 -175.79(16) . . . . ? S3 C19 C20 C21 0.88(19) . . . . ? C24 C19 C20 C18 6.3(3) . . . . ? S3 C19 C20 C18 -177.07(14) . . . . ? C19 C20 C21 C22 -0.3(2) . . . . ? C18 C20 C21 C22 177.75(16) . . . . ? C20 C21 C22 C23 -179.74(18) . . . . ? C20 C21 C22 S3 -0.5(2) . . . . ? C20 C19 C24 C28 42.7(3) . . . . ? S3 C19 C24 C28 -133.65(17) . . . . ? C20 C19 C24 C25 -133.72(19) . . . . ? S3 C19 C24 C25 49.9(2) . . . . ? C28 C24 C25 F8 129.74(16) . . . . ? C19 C24 C25 F8 -53.3(2) . . . . ? C28 C24 C25 F7 -111.16(17) . . . . ? C19 C24 C25 F7 65.8(2) . . . . ? C28 C24 C25 C26 7.58(19) . . . . ? C19 C24 C25 C26 -175.40(15) . . . . ? F8 C25 C26 F9 94.02(18) . . . . ? F7 C25 C26 F9 -22.1(2) . . . . ? C24 C25 C26 F9 -142.55(15) . . . . ? F8 C25 C26 F10 -26.3(2) . . . . ? F7 C25 C26 F10 -142.39(14) . . . . ? C24 C25 C26 F10 97.16(16) . . . . ? F8 C25 C26 C27 -141.43(15) . . . . ? F7 C25 C26 C27 102.44(16) . . . . ? C24 C25 C26 C27 -18.01(17) . . . . ? F9 C26 C27 F12 -88.94(19) . . . . ? F10 C26 C27 F12 30.6(2) . . . . ? C25 C26 C27 F12 146.45(14) . . . . ? F9 C26 C27 F11 27.6(2) . . . . ? F10 C26 C27 F11 147.24(15) . . . . ? C25 C26 C27 F11 -96.95(16) . . . . ? F9 C26 C27 C28 146.24(15) . . . . ? F10 C26 C27 C28 -94.17(17) . . . . ? C25 C26 C27 C28 21.64(18) . . . . ? C19 C24 C28 C30 8.4(3) . . . . ? C25 C24 C28 C30 -174.79(17) . . . . ? C19 C24 C28 C27 -170.15(16) . . . . ? C25 C24 C28 C27 6.6(2) . . . . ? F12 C27 C28 C24 -141.51(16) . . . . ? F11 C27 C28 C24 98.83(18) . . . . ? C26 C27 C28 C24 -18.2(2) . . . . ? F12 C27 C28 C30 39.8(2) . . . . ? F11 C27 C28 C30 -79.9(2) . . . . ? C26 C27 C28 C30 163.10(15) . . . . ? C24 C28 C30 C31 43.0(3) . . . . ? C27 C28 C30 C31 -138.60(19) . . . . ? C24 C28 C30 S4 -136.82(17) . . . . ? C27 C28 C30 S4 41.6(2) . . . . ? C28 C30 C31 C32 -178.97(17) . . . . ? S4 C30 C31 C32 0.82(19) . . . . ? C28 C30 C31 C29 4.7(3) . . . . ? S4 C30 C31 C29 -175.54(14) . . . . ? C30 C31 C32 C33 -0.8(2) . . . . ? C29 C31 C32 C33 175.64(16) . . . . ? C31 C32 C33 C34 -179.15(19) . . . . ? C31 C32 C33 S4 0.4(2) . . . . ? C3 C2 S1 C5 -0.41(15) . . . . ? C1 C2 S1 C5 179.73(15) . . . . ? C4 C5 S1 C2 0.56(15) . . . . ? C7 C5 S1 C2 179.36(15) . . . . ? C15 C16 S2 C13 -0.58(15) . . . . ? C17 C16 S2 C13 179.67(16) . . . . ? C14 C13 S2 C16 0.61(15) . . . . ? C11 C13 S2 C16 178.92(15) . . . . ? C21 C22 S3 C19 0.83(15) . . . . ? C23 C22 S3 C19 -179.85(16) . . . . ? C20 C19 S3 C22 -0.99(14) . . . . ? C24 C19 S3 C22 175.95(15) . . . . ? C32 C33 S4 C30 0.07(15) . . . . ? C34 C33 S4 C30 179.65(17) . . . . ? C31 C30 S4 C33 -0.52(14) . . . . ? C28 C30 S4 C33 179.28(15) . . . . ?