#------------------------------------------------------------------------------ #$Date: 2018-12-20 01:17:38 +0200 (Thu, 20 Dec 2018) $ #$Revision: 212664 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/03/1550375.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_1550375 loop_ _publ_author_name 'Lin, Hsing-An' 'Kato, Kenta' 'Segawa, Yasutomo' 'Scott, Lawrence T.' 'Itami, Kenichiro' _publ_section_title ; Synthesis and Structural Features of Thiophene-fused Analogues of Warped Nanographene and Quintuple Helicene ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C8SC04470H _journal_year 2019 _chemical_formula_sum 'C77 H51.5 Cl6 S5' _chemical_formula_weight 1349.68 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2018-09-01 deposited with the CCDC. 2018-12-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.893(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 21.7713(6) _cell_length_b 21.4590(6) _cell_length_c 27.4874(7) _cell_measurement_reflns_used 18723 _cell_measurement_temperature 123 _cell_measurement_theta_max 27.1230 _cell_measurement_theta_min 2.0600 _cell_volume 12825.5(6) _computing_cell_refinement 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _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-2016/6 (Sheldrick, 2016)' _diffrn_ambient_temperature 123 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0853 _diffrn_reflns_av_unetI/netI 0.0793 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 57659 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 1.959 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.477 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.74597 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour Orange _exptl_crystal_density_diffrn 1.398 _exptl_crystal_description Block _exptl_crystal_F_000 5564 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.908 _refine_diff_density_min -1.150 _refine_diff_density_rms 0.102 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 821 _refine_ls_number_reflns 11307 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.036 _refine_ls_R_factor_all 0.1146 _refine_ls_R_factor_gt 0.0899 _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^)+(0.1301P)^2^+80.5408P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2491 _refine_ls_wR_factor_ref 0.2702 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8280 _reflns_number_total 11307 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8sc04470h2.cif _cod_data_source_block 5 _cod_original_formula_sum 'C77 H51.50 Cl6 S5' _cod_database_code 1550375 _shelx_shelxl_version_number 2016/6 _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 0.911 _shelx_estimated_absorpt_t_max 0.977 _shelx_res_file ; TITL qq qq.res created by SHELXL-2016/6 at 17:55:42 on 12-Sep-2017 REM Yadorkari-X generated CELL 0.71073 21.7713 21.4590 27.4874 90.0000 92.8930 90.0000 ZERR 8.0 0.0006 0.0006 0.0007 0.0000 0.0030 0.0000 LATT 7 SYMM -X, +Y, 1/2-Z REM SPGR C2/c monoclinic SFAC C H S Cl UNIT 616 412 40 48 SIZE 0.20 0.10 0.05 TEMP -150.0 L.S. 10 FMAP 2 PLAN -25 ACTA CONF LIST 4 MERG 2 OMIT -10.000000 50.000000 ISOR 0.02 0.02 Cl7 WGHT 0.130100 80.540802 FVAR 0.14578 C1 1 0.142785 0.094630 0.478871 11.00000 0.02414 0.03363 = 0.02409 -0.00222 -0.00177 -0.00115 C2 1 0.128536 0.111609 0.526670 11.00000 0.02636 0.03163 = 0.02386 0.00222 -0.00047 -0.00159 C3 1 0.177622 0.092104 0.559262 11.00000 0.02410 0.03365 = 0.02451 0.00372 0.00108 -0.00154 C4 1 0.222898 0.064334 0.531270 11.00000 0.02703 0.02717 = 0.02268 0.00113 -0.00073 0.00269 C5 1 0.201493 0.064974 0.481643 11.00000 0.02893 0.02775 = 0.02273 -0.00262 -0.00288 0.00357 C6 1 0.120938 0.125774 0.437941 11.00000 0.02546 0.03717 = 0.02491 -0.00201 -0.00196 0.00110 C7 1 0.075507 0.173367 0.446216 11.00000 0.02432 0.03742 = 0.02459 0.00027 -0.00370 -0.00033 C8 1 0.062551 0.190435 0.493415 11.00000 0.02459 0.04064 = 0.02590 -0.00091 0.00220 0.00504 AFIX 43 H1 2 0.032902 0.222188 0.497701 11.00000 -1.20000 AFIX 0 C9 1 0.091992 0.162221 0.536257 11.00000 0.02055 0.04312 = 0.02223 0.00134 0.00264 0.00174 C10 1 0.098582 0.186873 0.585695 11.00000 0.02750 0.03899 = 0.02628 -0.00013 0.00400 0.00596 C11 1 0.145973 0.165849 0.617204 11.00000 0.02963 0.04338 = 0.01861 -0.00337 0.00213 0.00081 AFIX 43 H2 2 0.148689 0.181723 0.649504 11.00000 -1.20000 AFIX 0 C12 1 0.191195 0.121165 0.603307 11.00000 0.02779 0.03558 = 0.02004 0.00428 0.00349 0.00155 C13 1 0.253648 0.113142 0.623093 11.00000 0.02987 0.03296 = 0.02155 0.00371 -0.00199 -0.00025 C14 1 0.298025 0.087098 0.594686 11.00000 0.02385 0.03819 = 0.02110 0.00163 -0.00134 0.00286 AFIX 43 H3 2 0.339031 0.083748 0.607965 11.00000 -1.20000 AFIX 0 C15 1 0.284161 0.064919 0.545712 11.00000 0.02792 0.03034 = 0.02393 0.00249 -0.00353 0.00434 C16 1 0.326083 0.056675 0.506419 11.00000 0.02807 0.03114 = 0.02808 -0.00120 0.00074 0.00936 C17 1 0.304830 0.057143 0.458242 11.00000 0.02992 0.03301 = 0.02515 -0.00421 0.00249 0.00693 AFIX 43 H4 2 0.333452 0.051470 0.433651 11.00000 -1.20000 AFIX 0 C18 1 0.240643 0.065944 0.443827 11.00000 0.03025 0.03150 = 0.02382 -0.00633 -0.00242 0.00461 C19 1 0.213417 0.087046 0.397532 11.00000 0.03393 0.03366 = 0.01875 -0.00367 0.00111 0.00311 C20 1 0.156117 0.115790 0.395249 11.00000 0.03311 0.03861 = 0.01933 -0.00242 -0.00342 0.00274 AFIX 43 H5 2 0.139360 0.129427 0.364489 11.00000 -1.20000 AFIX 0 C21 1 0.047322 0.210469 0.404776 11.00000 0.02747 0.04214 = 0.02591 0.00239 0.00008 0.00501 C22 1 0.054311 0.275048 0.404609 11.00000 0.03943 0.04726 = 0.03536 0.00047 0.00261 0.00494 AFIX 43 H6 2 0.076237 0.294338 0.431309 11.00000 -1.20000 AFIX 0 C23 1 0.030761 0.311712 0.367406 11.00000 0.05437 0.04437 = 0.05142 0.01597 0.00634 0.00006 AFIX 43 H7 2 0.035405 0.355705 0.368786 11.00000 -1.20000 AFIX 0 C24 1 -0.000065 0.283742 0.327543 11.00000 0.05667 0.05885 = 0.04678 0.02771 -0.00031 -0.00081 AFIX 43 H8 2 -0.015131 0.308314 0.300779 11.00000 -1.20000 AFIX 0 C25 1 -0.008527 0.220261 0.327227 11.00000 0.04058 0.06546 = 0.03332 0.01008 -0.00614 -0.00509 AFIX 43 H9 2 -0.029909 0.201507 0.300027 11.00000 -1.20000 AFIX 0 C26 1 0.013596 0.182105 0.366097 11.00000 0.02759 0.04415 = 0.03015 0.01021 0.00025 0.00165 C27 1 -0.001710 0.115725 0.366967 11.00000 0.02850 0.05590 = 0.02698 0.00036 -0.00880 -0.00273 S1 3 0.002603 0.071021 0.315210 11.00000 0.05195 0.06732 = 0.03311 -0.00676 -0.00398 -0.00132 C28 1 -0.028538 0.007338 0.342088 11.00000 0.04849 0.05261 = 0.05680 -0.00575 -0.01721 0.00267 C29 1 -0.041758 0.019315 0.389232 11.00000 0.04270 0.04544 = 0.05694 0.00776 -0.00129 -0.00172 AFIX 43 H10 2 -0.059427 -0.010275 0.410102 11.00000 -1.20000 AFIX 0 C30 1 -0.026031 0.081093 0.403403 11.00000 0.03615 0.05211 = 0.02992 0.00064 -0.00198 -0.00793 AFIX 43 H11 2 -0.031771 0.097027 0.435097 11.00000 -1.20000 AFIX 0 C31 1 -0.039178 -0.052010 0.313442 11.00000 0.07865 0.05946 = 0.06833 -0.01361 -0.02070 0.00844 AFIX 137 H12 2 -0.067666 -0.078851 0.330307 11.00000 -1.50000 H13 2 0.000040 -0.073773 0.310532 11.00000 -1.50000 H14 2 -0.056816 -0.041947 0.280882 11.00000 -1.50000 AFIX 0 C32 1 0.060987 0.240646 0.600159 11.00000 0.03831 0.05430 = 0.02287 0.00260 0.00424 0.01655 C33 1 0.091443 0.291777 0.621846 11.00000 0.05877 0.05320 = 0.02732 -0.00091 -0.00380 0.02076 AFIX 43 H15 2 0.134700 0.289739 0.628167 11.00000 -1.20000 AFIX 0 C34 1 0.060492 0.344953 0.634281 11.00000 0.08359 0.05460 = 0.03542 -0.00244 0.00429 0.02786 AFIX 43 H16 2 0.081943 0.379205 0.648978 11.00000 -1.20000 AFIX 0 C35 1 -0.002572 0.347455 0.624911 11.00000 0.08717 0.07096 = 0.05150 0.01688 0.02404 0.05173 AFIX 43 H17 2 -0.024443 0.383955 0.633159 11.00000 -1.20000 AFIX 0 C36 1 -0.034685 0.296994 0.603446 11.00000 0.05257 0.07787 = 0.04474 0.01469 0.01069 0.02973 AFIX 43 H18 2 -0.077918 0.299851 0.597249 11.00000 -1.20000 AFIX 0 C37 1 -0.004171 0.243119 0.591191 11.00000 0.04149 0.06821 = 0.02502 0.01007 0.00738 0.02085 C38 1 -0.039896 0.188906 0.570576 11.00000 0.02439 0.11600 = 0.02786 -0.00170 0.00743 0.01066 S2 3 -0.096669 0.196327 0.524042 11.00000 0.04609 0.07004 = 0.05498 0.01533 0.00308 0.01525 C39 1 -0.108993 0.117682 0.520606 11.00000 0.04040 0.06157 = 0.07638 0.01170 0.02033 0.00120 C40 1 -0.074687 0.085946 0.552421 11.00000 0.04912 0.07064 = 0.07727 0.01985 0.00735 0.00522 AFIX 43 H19 2 -0.074909 0.041953 0.556269 11.00000 -1.20000 AFIX 0 C41 1 -0.035183 0.130668 0.581601 11.00000 0.01483 0.03844 = 0.02752 0.01067 -0.00028 0.00143 AFIX 43 H20 2 -0.007692 0.116717 0.607255 11.00000 -1.20000 AFIX 0 C42 1 -0.155818 0.090127 0.483014 11.00000 0.05956 0.08410 = 0.09465 0.00109 -0.00002 -0.01399 AFIX 137 H21 2 -0.144051 0.047267 0.475427 11.00000 -1.50000 H22 2 -0.156609 0.115298 0.453241 11.00000 -1.50000 H23 2 -0.196726 0.090200 0.496344 11.00000 -1.50000 AFIX 0 C43 1 0.273016 0.139500 0.671582 11.00000 0.02368 0.04019 = 0.01991 -0.00046 -0.00222 0.00502 C44 1 0.311420 0.190652 0.673567 11.00000 0.03828 0.04629 = 0.02751 0.00061 -0.00078 0.00197 AFIX 43 H24 2 0.325228 0.207396 0.644048 11.00000 -1.20000 AFIX 0 C45 1 0.330596 0.218535 0.717543 11.00000 0.05154 0.04170 = 0.03276 -0.00086 -0.00936 -0.00187 AFIX 43 H25 2 0.357523 0.253393 0.718136 11.00000 -1.20000 AFIX 0 C46 1 0.309610 0.194404 0.760285 11.00000 0.06351 0.05302 = 0.02775 -0.00620 -0.01268 0.00523 AFIX 43 H26 2 0.321212 0.213588 0.790514 11.00000 -1.20000 AFIX 0 C47 1 0.272581 0.143547 0.759381 11.00000 0.04723 0.05534 = 0.02064 0.00185 -0.00270 0.00230 AFIX 43 H27 2 0.259080 0.127684 0.789289 11.00000 -1.20000 AFIX 0 C48 1 0.253345 0.113281 0.715507 11.00000 0.03403 0.05024 = 0.02100 0.00376 -0.00156 0.00341 C49 1 0.217074 0.055867 0.717688 11.00000 0.03521 0.05417 = 0.02708 0.01060 -0.00219 -0.00271 S3 3 0.220985 -0.004102 0.675768 11.00000 0.04353 0.04289 = 0.04000 0.00900 -0.00213 -0.00302 C50 1 0.177186 -0.053749 0.708702 11.00000 0.04102 0.05672 = 0.06007 0.02462 -0.01408 -0.00974 C51 1 0.158581 -0.025597 0.749769 11.00000 0.04027 0.08077 = 0.04796 0.03114 -0.00313 -0.01714 AFIX 43 H28 2 0.133080 -0.045056 0.772347 11.00000 -1.20000 AFIX 0 C52 1 0.181758 0.036819 0.755228 11.00000 0.04666 0.08209 = 0.03178 0.00841 -0.00022 -0.00761 AFIX 43 H29 2 0.173520 0.062619 0.782218 11.00000 -1.20000 AFIX 0 C53 1 0.163351 -0.118103 0.689874 11.00000 0.05067 0.06217 = 0.09407 0.02602 -0.01782 -0.01773 AFIX 137 H30 2 0.143495 -0.142295 0.714920 11.00000 -1.50000 H31 2 0.201729 -0.138613 0.681761 11.00000 -1.50000 H32 2 0.135789 -0.115445 0.660639 11.00000 -1.50000 AFIX 0 C54 1 0.393656 0.056176 0.519188 11.00000 0.03021 0.03921 = 0.02651 -0.00646 0.00067 0.00704 C55 1 0.431333 0.100279 0.498682 11.00000 0.03181 0.04117 = 0.03562 -0.00516 0.00122 0.00808 AFIX 43 H33 2 0.414099 0.128770 0.475323 11.00000 -1.20000 AFIX 0 C56 1 0.493757 0.103424 0.511748 11.00000 0.03062 0.04649 = 0.04135 -0.00717 0.00318 0.00244 AFIX 43 H34 2 0.519235 0.133761 0.497687 11.00000 -1.20000 AFIX 0 C57 1 0.518206 0.060885 0.546084 11.00000 0.02243 0.05312 = 0.04771 -0.01707 -0.00580 0.00552 AFIX 43 H35 2 0.560714 0.062582 0.555659 11.00000 -1.20000 AFIX 0 C58 1 0.481903 0.017204 0.565883 11.00000 0.03342 0.04774 = 0.03689 -0.00432 -0.00556 0.01172 AFIX 43 H36 2 0.499675 -0.010901 0.589297 11.00000 -1.20000 AFIX 0 C59 1 0.419135 0.012293 0.552879 11.00000 0.02815 0.03999 = 0.02971 -0.00543 -0.00107 0.00812 C60 1 0.381792 -0.038025 0.571878 11.00000 0.02940 0.04198 = 0.03388 -0.00092 -0.00588 0.01198 S4 3 0.345164 -0.090955 0.532993 11.00000 0.03819 0.04904 = 0.04690 -0.00361 -0.00507 -0.00006 C61 1 0.313760 -0.131542 0.579199 11.00000 0.03185 0.04230 = 0.07000 0.00076 -0.00076 0.00468 C62 1 0.329897 -0.105444 0.623004 11.00000 0.04696 0.04856 = 0.05005 0.01113 0.01383 0.01439 AFIX 43 H37 2 0.316320 -0.120927 0.653007 11.00000 -1.20000 AFIX 0 C63 1 0.369095 -0.052678 0.619687 11.00000 0.04712 0.04654 = 0.03978 -0.00405 -0.00050 0.01043 AFIX 43 H38 2 0.384913 -0.029881 0.647174 11.00000 -1.20000 AFIX 0 C64 1 0.275771 -0.189293 0.569787 11.00000 0.04866 0.06462 = 0.09395 -0.00280 0.00537 -0.00452 AFIX 137 H39 2 0.303046 -0.225152 0.566199 11.00000 -1.50000 H40 2 0.249966 -0.183867 0.539833 11.00000 -1.50000 H41 2 0.249564 -0.196464 0.597200 11.00000 -1.50000 AFIX 0 C65 1 0.249916 0.086097 0.352686 11.00000 0.03261 0.04584 = 0.01904 -0.00281 -0.00203 0.00523 C66 1 0.254576 0.140814 0.326105 11.00000 0.03838 0.04700 = 0.02703 -0.00175 -0.00317 0.00465 AFIX 43 H42 2 0.233873 0.176920 0.336756 11.00000 -1.20000 AFIX 0 C67 1 0.287625 0.144892 0.285349 11.00000 0.05086 0.05218 = 0.03058 0.00632 -0.00140 -0.00056 AFIX 43 H43 2 0.289901 0.183093 0.268067 11.00000 -1.20000 AFIX 0 C68 1 0.317866 0.092230 0.269587 11.00000 0.04581 0.07555 = 0.02461 -0.00064 0.00685 0.00510 AFIX 43 H44 2 0.340697 0.094072 0.241067 11.00000 -1.20000 AFIX 0 C69 1 0.314776 0.037230 0.295317 11.00000 0.04220 0.05410 = 0.02355 -0.00613 0.00057 0.00786 AFIX 43 H45 2 0.335973 0.001586 0.284375 11.00000 -1.20000 AFIX 0 C70 1 0.281259 0.032864 0.336967 11.00000 0.03244 0.04806 = 0.02102 -0.00856 -0.00264 0.00579 C71 1 0.279253 -0.028132 0.362144 11.00000 0.03926 0.04217 = 0.02369 -0.00829 -0.00258 0.00728 S5 3 0.346812 -0.071383 0.367685 11.00000 0.04672 0.04770 = 0.03787 -0.00658 -0.00458 0.00734 C72 1 0.311988 -0.131371 0.397080 11.00000 0.06413 0.04166 = 0.03427 -0.00762 -0.00639 0.00240 C73 1 0.250414 -0.119670 0.402555 11.00000 0.05821 0.04369 = 0.02538 -0.01105 -0.00343 0.00070 AFIX 43 H46 2 0.223169 -0.147402 0.417629 11.00000 -1.20000 AFIX 0 C74 1 0.232724 -0.059630 0.382338 11.00000 0.04557 0.04657 = 0.02827 -0.01094 -0.00062 0.00555 AFIX 43 H47 2 0.192103 -0.043622 0.383116 11.00000 -1.20000 AFIX 0 C75 1 0.348876 -0.188124 0.413420 11.00000 0.08212 0.04471 = 0.05586 -0.00110 -0.01526 0.00788 AFIX 137 H48 2 0.324992 -0.213046 0.435608 11.00000 -1.50000 H49 2 0.387382 -0.174773 0.430280 11.00000 -1.50000 H50 2 0.358126 -0.213277 0.384946 11.00000 -1.50000 AFIX 0 C76 1 0.084800 0.228045 0.792924 11.00000 0.10123 0.07142 = 0.06702 -0.01250 0.03692 -0.01315 AFIX 13 H51 2 0.049391 0.220414 0.813946 11.00000 -1.20000 AFIX 0 CL1 4 0.078522 0.303644 0.768707 11.00000 0.18056 0.10010 = 0.13014 0.03018 0.05062 0.00967 CL2 4 0.151534 0.222971 0.827966 11.00000 0.14161 0.28449 = 0.07973 -0.03533 -0.01094 0.12259 CL3 4 0.079229 0.177846 0.743999 11.00000 0.17073 0.14618 = 0.13381 -0.07275 0.05616 -0.03160 PART -1 C77 1 0.239124 0.231391 0.502580 10.50000 0.04668 0.03593 = 0.04741 0.00596 0.00307 -0.00069 AFIX 13 H52 2 0.215817 0.192018 0.507877 10.50000 -1.20000 AFIX 0 CL4 4 0.245160 0.236687 0.440061 10.50000 0.18843 0.10163 = 0.04334 0.00643 -0.00472 -0.06625 CL5 4 0.304956 0.222059 0.532217 10.50000 0.09482 0.07706 = 0.12341 0.03588 -0.06198 -0.00763 CL6 4 0.194621 0.288651 0.522990 10.50000 0.07748 0.05727 = 0.24427 -0.04506 0.07454 -0.00514 C78 1 0.008101 0.534290 0.726951 10.50000 0.06727 0.06302 = 0.12522 -0.01141 0.01722 -0.01284 PART 0 CL7 4 0.000000 0.455966 0.750000 10.50000 0.12818 0.04800 = 0.29387 0.00000 -0.01948 0.00000 CL8 4 0.064551 0.571719 0.768239 11.00000 0.08112 0.06414 = 0.10244 -0.02448 0.01340 0.00208 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM qq REM R1 = 0.0899 for 8280 Fo > 4sig(Fo) and 0.1146 for all 11307 data REM 821 parameters refined using 6 restraints END WGHT 0.1301 80.5792 REM Highest difference peak 1.908, deepest hole -1.150, 1-sigma level 0.102 Q1 1 0.0893 0.2429 0.7365 11.00000 0.05 1.91 Q2 1 0.0959 0.1421 0.8117 11.00000 0.05 1.62 Q3 1 -0.0121 0.4775 0.7821 11.00000 0.05 1.00 Q4 1 0.0154 0.5204 0.6911 11.00000 0.05 0.69 Q5 1 -0.1137 0.0585 0.5274 11.00000 0.05 0.67 Q6 1 -0.1280 0.1646 0.5123 11.00000 0.05 0.67 Q7 1 -0.0887 0.2445 0.5309 11.00000 0.05 0.60 Q8 1 0.2773 0.2215 0.4519 11.00000 0.05 0.56 Q9 1 0.0471 0.2015 0.7667 11.00000 0.05 0.53 Q10 1 -0.0155 0.3129 0.7386 11.00000 0.05 0.53 Q11 1 0.1907 0.2393 0.8139 11.00000 0.05 0.53 Q12 1 0.0154 0.0247 0.3273 11.00000 0.05 0.50 Q13 1 0.2255 0.2570 0.4557 11.00000 0.05 0.47 Q14 1 0.3462 0.0596 0.2901 11.00000 0.05 0.45 Q15 1 0.1933 0.2782 0.4970 11.00000 0.05 0.45 Q16 1 0.3931 -0.0963 0.6217 11.00000 0.05 0.43 Q17 1 -0.0234 0.4387 0.7384 11.00000 0.05 0.43 Q18 1 0.1455 -0.0777 0.7437 11.00000 0.05 0.41 Q19 1 0.3150 -0.0988 0.3786 11.00000 0.05 0.40 Q20 1 -0.0331 0.5395 0.7194 11.00000 0.05 0.39 Q21 1 0.3409 -0.1385 0.6046 11.00000 0.05 0.37 Q22 1 0.2707 -0.1339 0.3917 11.00000 0.05 0.35 Q23 1 0.5061 0.0814 0.5422 11.00000 0.05 0.35 Q24 1 -0.0045 0.2729 0.5886 11.00000 0.05 0.34 Q25 1 0.2364 0.0852 0.3715 11.00000 0.05 0.34 ; _shelx_res_checksum 99717 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 0.1428(2) 0.0946(2) 0.47887(16) 0.0274(10) Uani 1 1 d . . . . . C2 C 0.1285(2) 0.1116(2) 0.52667(16) 0.0273(10) Uani 1 1 d . . . . . C3 C 0.1776(2) 0.0921(2) 0.55926(16) 0.0274(10) Uani 1 1 d . . . . . C4 C 0.2229(2) 0.0643(2) 0.53127(15) 0.0257(9) Uani 1 1 d . . . . . C5 C 0.2015(2) 0.0650(2) 0.48164(16) 0.0266(10) Uani 1 1 d . . . . . C6 C 0.1209(2) 0.1258(2) 0.43794(16) 0.0293(10) Uani 1 1 d . . . . . C7 C 0.0755(2) 0.1734(2) 0.44622(16) 0.0289(10) Uani 1 1 d . . . . . C8 C 0.0626(2) 0.1904(2) 0.49341(16) 0.0303(10) Uani 1 1 d . . . . . H1 H 0.032902 0.222188 0.497701 0.036 Uiso 1 1 calc R U . . . C9 C 0.0920(2) 0.1622(2) 0.53626(16) 0.0286(10) Uani 1 1 d . . . . . C10 C 0.0986(2) 0.1869(2) 0.58570(17) 0.0308(10) Uani 1 1 d . . . . . C11 C 0.1460(2) 0.1658(2) 0.61720(16) 0.0305(10) Uani 1 1 d . . . . . H2 H 0.148689 0.181723 0.649504 0.037 Uiso 1 1 calc R U . . . C12 C 0.1912(2) 0.1212(2) 0.60331(15) 0.0277(10) Uani 1 1 d . . . . . C13 C 0.2536(2) 0.1131(2) 0.62309(16) 0.0282(10) Uani 1 1 d . . . . . C14 C 0.2980(2) 0.0871(2) 0.59469(15) 0.0278(10) Uani 1 1 d . . . . . H3 H 0.339031 0.083748 0.607965 0.033 Uiso 1 1 calc R U . . . C15 C 0.2842(2) 0.0649(2) 0.54571(16) 0.0276(10) Uani 1 1 d . . . . . C16 C 0.3261(2) 0.0567(2) 0.50642(16) 0.0291(10) Uani 1 1 d . . . . . C17 C 0.3048(2) 0.0571(2) 0.45824(16) 0.0293(10) Uani 1 1 d . . . . . H4 H 0.333452 0.051470 0.433651 0.035 Uiso 1 1 calc R U . . . C18 C 0.2406(2) 0.0659(2) 0.44383(16) 0.0286(10) Uani 1 1 d . . . . . C19 C 0.2134(2) 0.0870(2) 0.39753(15) 0.0288(10) Uani 1 1 d . . . . . C20 C 0.1561(2) 0.1158(2) 0.39525(16) 0.0305(10) Uani 1 1 d . . . . . H5 H 0.139360 0.129427 0.364489 0.037 Uiso 1 1 calc R U . . . C21 C 0.0473(2) 0.2105(2) 0.40478(17) 0.0319(11) Uani 1 1 d . . . . . C22 C 0.0543(2) 0.2750(3) 0.40461(19) 0.0407(12) Uani 1 1 d . . . . . H6 H 0.076237 0.294338 0.431309 0.049 Uiso 1 1 calc R U . . . C23 C 0.0308(3) 0.3117(3) 0.3674(2) 0.0499(14) Uani 1 1 d . . . . . H7 H 0.035405 0.355705 0.368786 0.060 Uiso 1 1 calc R U . . . C24 C -0.0001(3) 0.2837(3) 0.3275(2) 0.0542(16) Uani 1 1 d . . . . . H8 H -0.015131 0.308314 0.300779 0.065 Uiso 1 1 calc R U . . . C25 C -0.0085(3) 0.2203(3) 0.32723(19) 0.0467(14) Uani 1 1 d . . . . . H9 H -0.029909 0.201507 0.300027 0.056 Uiso 1 1 calc R U . . . C26 C 0.0136(2) 0.1821(2) 0.36610(17) 0.0340(11) Uani 1 1 d . . . . . C27 C -0.0017(2) 0.1157(3) 0.36697(17) 0.0375(12) Uani 1 1 d . . . . . S1 S 0.00260(7) 0.07102(8) 0.31521(5) 0.0510(4) Uani 1 1 d . . . . . C28 C -0.0285(3) 0.0073(3) 0.3421(2) 0.0533(15) Uani 1 1 d . . . . . C29 C -0.0418(3) 0.0193(3) 0.3892(2) 0.0485(14) Uani 1 1 d . . . . . H10 H -0.059427 -0.010275 0.410102 0.058 Uiso 1 1 calc R U . . . C30 C -0.0260(2) 0.0811(3) 0.40340(19) 0.0395(12) Uani 1 1 d . . . . . H11 H -0.031771 0.097027 0.435097 0.047 Uiso 1 1 calc R U . . . C31 C -0.0392(4) -0.0520(3) 0.3134(3) 0.070(2) Uani 1 1 d . . . . . H12 H -0.067666 -0.078851 0.330307 0.104 Uiso 1 1 calc R U . . . H13 H 0.000040 -0.073773 0.310532 0.104 Uiso 1 1 calc R U . . . H14 H -0.056816 -0.041947 0.280882 0.104 Uiso 1 1 calc R U . . . C32 C 0.0610(2) 0.2406(3) 0.60016(17) 0.0384(12) Uani 1 1 d . . . . . C33 C 0.0914(3) 0.2918(3) 0.62185(18) 0.0466(14) Uani 1 1 d . . . . . H15 H 0.134700 0.289739 0.628167 0.056 Uiso 1 1 calc R U . . . C34 C 0.0605(3) 0.3450(3) 0.6343(2) 0.0578(17) Uani 1 1 d . . . . . H16 H 0.081943 0.379205 0.648978 0.069 Uiso 1 1 calc R U . . . C35 C -0.0026(4) 0.3475(4) 0.6249(2) 0.069(2) Uani 1 1 d . . . . . H17 H -0.024443 0.383955 0.633159 0.083 Uiso 1 1 calc R U . . . C36 C -0.0347(3) 0.2970(4) 0.6034(2) 0.0581(17) Uani 1 1 d . . . . . H18 H -0.077918 0.299851 0.597249 0.070 Uiso 1 1 calc R U . . . C37 C -0.0042(3) 0.2431(3) 0.59119(18) 0.0447(14) Uani 1 1 d . . . . . C38 C -0.0399(2) 0.1889(4) 0.57058(19) 0.0559(18) Uani 1 1 d . . . . . S2 S -0.09667(7) 0.19633(9) 0.52404(6) 0.0570(4) Uani 1 1 d . . . . . C39 C -0.1090(3) 0.1177(3) 0.5206(3) 0.0589(17) Uani 1 1 d . . . . . C40 C -0.0747(3) 0.0859(4) 0.5524(3) 0.0655(19) Uani 1 1 d . . . . . H19 H -0.074909 0.041953 0.556269 0.079 Uiso 1 1 calc R U . . . C41 C -0.03518(19) 0.1307(2) 0.58160(16) 0.0270(10) Uani 1 1 d . . . . . H20 H -0.007692 0.116717 0.607255 0.032 Uiso 1 1 calc R U . . . C42 C -0.1558(4) 0.0901(4) 0.4830(3) 0.080(2) Uani 1 1 d . . . . . H21 H -0.144051 0.047267 0.475427 0.119 Uiso 1 1 calc R U . . . H22 H -0.156609 0.115298 0.453241 0.119 Uiso 1 1 calc R U . . . H23 H -0.196726 0.090200 0.496344 0.119 Uiso 1 1 calc R U . . . C43 C 0.2730(2) 0.1395(2) 0.67158(15) 0.0280(10) Uani 1 1 d . . . . . C44 C 0.3114(2) 0.1907(3) 0.67357(18) 0.0374(12) Uani 1 1 d . . . . . H24 H 0.325228 0.207396 0.644048 0.045 Uiso 1 1 calc R U . . . C45 C 0.3306(3) 0.2185(3) 0.71754(19) 0.0424(13) Uani 1 1 d . . . . . H25 H 0.357523 0.253393 0.718136 0.051 Uiso 1 1 calc R U . . . C46 C 0.3096(3) 0.1944(3) 0.76028(19) 0.0486(14) Uani 1 1 d . . . . . H26 H 0.321212 0.213588 0.790514 0.058 Uiso 1 1 calc R U . . . C47 C 0.2726(3) 0.1435(3) 0.75938(18) 0.0412(13) Uani 1 1 d . . . . . H27 H 0.259080 0.127684 0.789289 0.049 Uiso 1 1 calc R U . . . C48 C 0.2533(2) 0.1133(3) 0.71551(16) 0.0352(11) Uani 1 1 d . . . . . C49 C 0.2171(2) 0.0559(3) 0.71769(18) 0.0389(12) Uani 1 1 d . . . . . S3 S 0.22098(6) -0.00410(7) 0.67577(5) 0.0423(4) Uani 1 1 d . . . . . C50 C 0.1772(3) -0.0537(3) 0.7087(2) 0.0532(16) Uani 1 1 d . . . . . C51 C 0.1586(3) -0.0256(3) 0.7498(2) 0.0565(17) Uani 1 1 d . . . . . H28 H 0.133080 -0.045056 0.772347 0.068 Uiso 1 1 calc R U . . . C52 C 0.1818(3) 0.0368(3) 0.7552(2) 0.0536(16) Uani 1 1 d . . . . . H29 H 0.173520 0.062619 0.782218 0.064 Uiso 1 1 calc R U . . . C53 C 0.1634(3) -0.1181(3) 0.6899(3) 0.070(2) Uani 1 1 d . . . . . H30 H 0.143495 -0.142295 0.714920 0.105 Uiso 1 1 calc R U . . . H31 H 0.201729 -0.138613 0.681761 0.105 Uiso 1 1 calc R U . . . H32 H 0.135789 -0.115445 0.660639 0.105 Uiso 1 1 calc R U . . . C54 C 0.3937(2) 0.0562(2) 0.51919(17) 0.0320(11) Uani 1 1 d . . . . . C55 C 0.4313(2) 0.1003(2) 0.49868(18) 0.0362(11) Uani 1 1 d . . . . . H33 H 0.414099 0.128770 0.475323 0.043 Uiso 1 1 calc R U . . . C56 C 0.4938(2) 0.1034(3) 0.51175(19) 0.0394(12) Uani 1 1 d . . . . . H34 H 0.519235 0.133761 0.497687 0.047 Uiso 1 1 calc R U . . . C57 C 0.5182(2) 0.0609(3) 0.5461(2) 0.0413(13) Uani 1 1 d . . . . . H35 H 0.560714 0.062582 0.555659 0.050 Uiso 1 1 calc R U . . . C58 C 0.4819(2) 0.0172(3) 0.56588(19) 0.0396(12) Uani 1 1 d . . . . . H36 H 0.499675 -0.010901 0.589297 0.048 Uiso 1 1 calc R U . . . C59 C 0.4191(2) 0.0123(2) 0.55288(17) 0.0327(11) Uani 1 1 d . . . . . C60 C 0.3818(2) -0.0380(2) 0.57188(18) 0.0353(11) Uani 1 1 d . . . . . S4 S 0.34516(6) -0.09095(7) 0.53299(5) 0.0450(4) Uani 1 1 d . . . . . C61 C 0.3138(3) -0.1315(3) 0.5792(2) 0.0482(14) Uani 1 1 d . . . . . C62 C 0.3299(3) -0.1054(3) 0.6230(2) 0.0481(14) Uani 1 1 d . . . . . H37 H 0.316320 -0.120927 0.653007 0.058 Uiso 1 1 calc R U . . . C63 C 0.3691(3) -0.0527(3) 0.6197(2) 0.0446(13) Uani 1 1 d . . . . . H38 H 0.384913 -0.029881 0.647174 0.053 Uiso 1 1 calc R U . . . C64 C 0.2758(3) -0.1893(3) 0.5698(3) 0.0690(19) Uani 1 1 d . . . . . H39 H 0.303046 -0.225152 0.566199 0.104 Uiso 1 1 calc R U . . . H40 H 0.249966 -0.183867 0.539833 0.104 Uiso 1 1 calc R U . . . H41 H 0.249564 -0.196464 0.597200 0.104 Uiso 1 1 calc R U . . . C65 C 0.2499(2) 0.0861(2) 0.35269(16) 0.0326(11) Uani 1 1 d . . . . . C66 C 0.2546(2) 0.1408(3) 0.32610(17) 0.0376(12) Uani 1 1 d . . . . . H42 H 0.233873 0.176920 0.336756 0.045 Uiso 1 1 calc R U . . . C67 C 0.2876(3) 0.1449(3) 0.28535(19) 0.0447(13) Uani 1 1 d . . . . . H43 H 0.289901 0.183093 0.268067 0.054 Uiso 1 1 calc R U . . . C68 C 0.3179(3) 0.0922(3) 0.26959(19) 0.0485(14) Uani 1 1 d . . . . . H44 H 0.340697 0.094072 0.241067 0.058 Uiso 1 1 calc R U . . . C69 C 0.3148(2) 0.0372(3) 0.29532(17) 0.0400(12) Uani 1 1 d . . . . . H45 H 0.335973 0.001586 0.284375 0.048 Uiso 1 1 calc R U . . . C70 C 0.2813(2) 0.0329(2) 0.33697(16) 0.0340(11) Uani 1 1 d . . . . . C71 C 0.2793(2) -0.0281(2) 0.36214(17) 0.0352(11) Uani 1 1 d . . . . . S5 S 0.34681(7) -0.07138(7) 0.36769(5) 0.0443(4) Uani 1 1 d . . . . . C72 C 0.3120(3) -0.1314(3) 0.39708(19) 0.0470(14) Uani 1 1 d . . . . . C73 C 0.2504(3) -0.1197(3) 0.40255(18) 0.0426(13) Uani 1 1 d . . . . . H46 H 0.223169 -0.147402 0.417629 0.051 Uiso 1 1 calc R U . . . C74 C 0.2327(3) -0.0596(3) 0.38234(18) 0.0402(12) Uani 1 1 d . . . . . H47 H 0.192103 -0.043622 0.383116 0.048 Uiso 1 1 calc R U . . . C75 C 0.3489(4) -0.1881(3) 0.4134(2) 0.0615(18) Uani 1 1 d . . . . . H48 H 0.324992 -0.213046 0.435608 0.092 Uiso 1 1 calc R U . . . H49 H 0.387382 -0.174773 0.430280 0.092 Uiso 1 1 calc R U . . . H50 H 0.358126 -0.213277 0.384946 0.092 Uiso 1 1 calc R U . . . C76 C 0.0848(4) 0.2280(4) 0.7929(3) 0.079(2) Uani 1 1 d . . . . . H51 H 0.049391 0.220414 0.813946 0.095 Uiso 1 1 calc R U . . . Cl1 Cl 0.07852(18) 0.30364(15) 0.76871(12) 0.1355(12) Uani 1 1 d . . . . . Cl2 Cl 0.15153(17) 0.2230(2) 0.82797(10) 0.1692(19) Uani 1 1 d . . . . . Cl3 Cl 0.07923(18) 0.17785(17) 0.74400(13) 0.1486(14) Uani 1 1 d . . . . . C77 C 0.2391(5) 0.2314(5) 0.5026(4) 0.043(3) Uani 0.5 1 d . . P A -1 H52 H 0.215817 0.192018 0.507877 0.052 Uiso 0.5 1 calc R U P A -1 Cl4 Cl 0.2452(3) 0.2367(3) 0.44006(14) 0.111(2) Uani 0.5 1 d . . P A -1 Cl5 Cl 0.3050(2) 0.2221(2) 0.5322(2) 0.1007(18) Uani 0.5 1 d . . P A -1 Cl6 Cl 0.1946(2) 0.2887(2) 0.5230(3) 0.124(3) Uani 0.5 1 d . . P A -1 C78 C 0.0081(8) 0.5343(7) 0.7270(7) 0.085(5) Uani 0.5 1 d . . P B -1 Cl7 Cl 0.000000 0.45597(16) 0.750000 0.158(2) Uani 1 2 d S TU P . . Cl8 Cl 0.06455(10) 0.57172(9) 0.76824(8) 0.0823(6) 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 0.024(2) 0.034(3) 0.024(2) -0.0022(19) -0.0018(18) -0.0011(19) C2 0.026(2) 0.032(2) 0.024(2) 0.0022(18) -0.0005(18) -0.0016(19) C3 0.024(2) 0.034(3) 0.025(2) 0.0037(19) 0.0011(18) -0.0015(19) C4 0.027(2) 0.027(2) 0.023(2) 0.0011(18) -0.0007(18) 0.0027(19) C5 0.029(2) 0.028(2) 0.023(2) -0.0026(18) -0.0029(18) 0.0036(19) C6 0.025(2) 0.037(3) 0.025(2) -0.0020(19) -0.0020(18) 0.001(2) C7 0.024(2) 0.037(3) 0.025(2) 0.0003(19) -0.0037(18) 0.000(2) C8 0.025(2) 0.041(3) 0.026(2) -0.001(2) 0.0022(18) 0.005(2) C9 0.021(2) 0.043(3) 0.022(2) 0.0013(19) 0.0026(17) 0.002(2) C10 0.027(2) 0.039(3) 0.026(2) 0.000(2) 0.0040(19) 0.006(2) C11 0.030(2) 0.043(3) 0.019(2) -0.0034(19) 0.0021(18) 0.001(2) C12 0.028(2) 0.036(3) 0.020(2) 0.0043(18) 0.0035(18) 0.002(2) C13 0.030(2) 0.033(3) 0.022(2) 0.0037(19) -0.0020(18) 0.000(2) C14 0.024(2) 0.038(3) 0.021(2) 0.0016(19) -0.0013(17) 0.003(2) C15 0.028(2) 0.030(2) 0.024(2) 0.0025(18) -0.0035(18) 0.0043(19) C16 0.028(2) 0.031(2) 0.028(2) -0.0012(19) 0.0007(19) 0.009(2) C17 0.030(2) 0.033(3) 0.025(2) -0.0042(19) 0.0025(19) 0.007(2) C18 0.030(2) 0.031(2) 0.024(2) -0.0063(19) -0.0024(18) 0.005(2) C19 0.034(3) 0.034(3) 0.019(2) -0.0037(18) 0.0011(18) 0.003(2) C20 0.033(3) 0.039(3) 0.019(2) -0.0024(19) -0.0034(18) 0.003(2) C21 0.027(2) 0.042(3) 0.026(2) 0.002(2) 0.0001(19) 0.005(2) C22 0.039(3) 0.047(3) 0.035(3) 0.000(2) 0.003(2) 0.005(2) C23 0.054(4) 0.044(3) 0.051(3) 0.016(3) 0.006(3) 0.000(3) C24 0.057(4) 0.059(4) 0.047(3) 0.028(3) 0.000(3) -0.001(3) C25 0.041(3) 0.065(4) 0.033(3) 0.010(3) -0.006(2) -0.005(3) C26 0.028(2) 0.044(3) 0.030(2) 0.010(2) 0.0002(19) 0.002(2) C27 0.028(3) 0.056(3) 0.027(2) 0.000(2) -0.009(2) -0.003(2) S1 0.0520(9) 0.0673(10) 0.0331(7) -0.0068(6) -0.0040(6) -0.0013(7) C28 0.048(3) 0.053(4) 0.057(4) -0.006(3) -0.017(3) 0.003(3) C29 0.043(3) 0.045(3) 0.057(4) 0.008(3) -0.001(3) -0.002(3) C30 0.036(3) 0.052(3) 0.030(3) 0.001(2) -0.002(2) -0.008(2) C31 0.079(5) 0.059(4) 0.068(4) -0.014(3) -0.021(4) 0.008(4) C32 0.038(3) 0.054(3) 0.023(2) 0.003(2) 0.004(2) 0.017(2) C33 0.059(4) 0.053(3) 0.027(3) -0.001(2) -0.004(2) 0.021(3) C34 0.084(5) 0.055(4) 0.035(3) -0.002(3) 0.004(3) 0.028(3) C35 0.087(5) 0.071(5) 0.051(4) 0.017(3) 0.024(4) 0.052(4) C36 0.053(4) 0.078(5) 0.045(3) 0.015(3) 0.011(3) 0.030(4) C37 0.041(3) 0.068(4) 0.025(2) 0.010(2) 0.007(2) 0.021(3) C38 0.024(3) 0.116(6) 0.028(3) -0.002(3) 0.007(2) 0.011(3) S2 0.0461(9) 0.0700(11) 0.0550(9) 0.0153(8) 0.0031(7) 0.0152(8) C39 0.040(3) 0.062(4) 0.076(4) 0.012(3) 0.020(3) 0.001(3) C40 0.049(4) 0.071(5) 0.077(5) 0.020(4) 0.007(3) 0.005(3) C41 0.015(2) 0.038(3) 0.028(2) 0.011(2) -0.0003(17) 0.0014(19) C42 0.060(4) 0.084(6) 0.095(6) 0.001(4) 0.000(4) -0.014(4) C43 0.024(2) 0.040(3) 0.020(2) -0.0005(19) -0.0022(17) 0.005(2) C44 0.038(3) 0.046(3) 0.028(2) 0.001(2) -0.001(2) 0.002(2) C45 0.052(3) 0.042(3) 0.033(3) -0.001(2) -0.009(2) -0.002(3) C46 0.064(4) 0.053(4) 0.028(3) -0.006(2) -0.013(2) 0.005(3) C47 0.047(3) 0.055(3) 0.021(2) 0.002(2) -0.003(2) 0.002(3) C48 0.034(3) 0.050(3) 0.021(2) 0.004(2) -0.0016(19) 0.003(2) C49 0.035(3) 0.054(3) 0.027(2) 0.011(2) -0.002(2) -0.003(2) S3 0.0435(8) 0.0429(8) 0.0400(7) 0.0090(6) -0.0021(6) -0.0030(6) C50 0.041(3) 0.057(4) 0.060(4) 0.025(3) -0.014(3) -0.010(3) C51 0.040(3) 0.081(5) 0.048(4) 0.031(3) -0.003(3) -0.017(3) C52 0.047(3) 0.082(5) 0.032(3) 0.008(3) 0.000(2) -0.008(3) C53 0.051(4) 0.062(4) 0.094(5) 0.026(4) -0.018(4) -0.018(3) C54 0.030(3) 0.039(3) 0.027(2) -0.006(2) 0.0007(19) 0.007(2) C55 0.032(3) 0.041(3) 0.036(3) -0.005(2) 0.001(2) 0.008(2) C56 0.031(3) 0.046(3) 0.041(3) -0.007(2) 0.003(2) 0.002(2) C57 0.022(2) 0.053(3) 0.048(3) -0.017(3) -0.006(2) 0.006(2) C58 0.033(3) 0.048(3) 0.037(3) -0.004(2) -0.006(2) 0.012(2) C59 0.028(2) 0.040(3) 0.030(2) -0.005(2) -0.0011(19) 0.008(2) C60 0.029(3) 0.042(3) 0.034(3) -0.001(2) -0.006(2) 0.012(2) S4 0.0382(7) 0.0490(8) 0.0469(8) -0.0036(6) -0.0051(6) -0.0001(6) C61 0.032(3) 0.042(3) 0.070(4) 0.001(3) -0.001(3) 0.005(2) C62 0.047(3) 0.049(3) 0.050(3) 0.011(3) 0.014(3) 0.014(3) C63 0.047(3) 0.047(3) 0.040(3) -0.004(2) 0.000(2) 0.010(3) C64 0.049(4) 0.065(4) 0.094(5) -0.003(4) 0.005(4) -0.005(3) C65 0.033(3) 0.046(3) 0.019(2) -0.003(2) -0.0020(19) 0.005(2) C66 0.038(3) 0.047(3) 0.027(2) -0.002(2) -0.003(2) 0.005(2) C67 0.051(3) 0.052(3) 0.031(3) 0.006(2) -0.001(2) -0.001(3) C68 0.046(3) 0.076(4) 0.025(3) -0.001(3) 0.007(2) 0.005(3) C69 0.042(3) 0.054(3) 0.024(2) -0.006(2) 0.001(2) 0.008(3) C70 0.032(3) 0.048(3) 0.021(2) -0.009(2) -0.0026(19) 0.006(2) C71 0.039(3) 0.042(3) 0.024(2) -0.008(2) -0.003(2) 0.007(2) S5 0.0467(8) 0.0477(8) 0.0379(7) -0.0066(6) -0.0046(6) 0.0073(6) C72 0.064(4) 0.042(3) 0.034(3) -0.008(2) -0.006(3) 0.002(3) C73 0.058(4) 0.044(3) 0.025(2) -0.011(2) -0.003(2) 0.001(3) C74 0.046(3) 0.047(3) 0.028(3) -0.011(2) -0.001(2) 0.006(3) C75 0.082(5) 0.045(4) 0.056(4) -0.001(3) -0.015(3) 0.008(3) C76 0.101(6) 0.071(5) 0.067(5) -0.013(4) 0.037(4) -0.013(4) Cl1 0.181(3) 0.100(2) 0.130(2) 0.0302(17) 0.051(2) 0.010(2) Cl2 0.142(3) 0.284(5) 0.0797(17) -0.035(2) -0.0109(17) 0.123(3) Cl3 0.171(3) 0.146(3) 0.134(3) -0.073(2) 0.056(2) -0.032(2) C77 0.047(7) 0.036(7) 0.047(6) 0.006(6) 0.003(5) -0.001(5) Cl4 0.188(6) 0.102(3) 0.043(2) 0.006(2) -0.005(3) -0.066(4) Cl5 0.095(3) 0.077(3) 0.123(4) 0.036(3) -0.062(3) -0.008(2) Cl6 0.077(3) 0.057(2) 0.244(8) -0.045(3) 0.075(4) -0.005(2) C78 0.067(10) 0.063(9) 0.125(15) -0.011(9) 0.017(10) -0.013(8) Cl7 0.128(3) 0.0480(18) 0.294(7) 0.000 -0.019(4) 0.000 Cl8 0.0811(13) 0.0641(12) 0.1024(15) -0.0245(10) 0.0134(11) 0.0021(10) 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 C6 C1 C2 123.6(4) C6 C1 C5 122.2(4) C2 C1 C5 107.7(4) C9 C2 C1 122.4(4) C9 C2 C3 122.2(4) C1 C2 C3 108.5(4) C12 C3 C4 122.9(4) C12 C3 C2 122.7(4) C4 C3 C2 107.7(4) C15 C4 C3 122.2(4) C15 C4 C5 123.0(4) C3 C4 C5 108.4(4) C18 C5 C4 122.7(4) C18 C5 C1 122.7(4) C4 C5 C1 107.8(4) C1 C6 C7 115.2(4) C1 C6 C20 114.6(4) C7 C6 C20 128.7(4) C8 C7 C6 120.3(4) C8 C7 C21 118.4(4) C6 C7 C21 120.9(4) C7 C8 C9 123.2(4) C2 C9 C8 114.2(4) C2 C9 C10 115.7(4) C8 C9 C10 128.8(4) C11 C10 C9 119.9(4) C11 C10 C32 119.3(4) C9 C10 C32 120.2(4) C10 C11 C12 123.2(4) C3 C12 C11 114.5(4) C3 C12 C13 115.5(4) C11 C12 C13 128.4(4) C14 C13 C12 120.2(4) C14 C13 C43 118.8(4) C12 C13 C43 120.6(4) C13 C14 C15 122.5(4) C4 C15 C14 115.3(4) C4 C15 C16 114.8(4) C14 C15 C16 128.3(4) C17 C16 C15 121.1(4) C17 C16 C54 120.2(4) C15 C16 C54 118.2(4) C16 C17 C18 122.4(4) C5 C18 C17 114.7(4) C5 C18 C19 115.2(4) C17 C18 C19 128.9(4) C20 C19 C18 120.3(4) C20 C19 C65 118.7(4) C18 C19 C65 120.5(4) C19 C20 C6 122.6(4) C22 C21 C26 118.9(4) C22 C21 C7 119.4(4) C26 C21 C7 121.7(4) C23 C22 C21 122.5(5) C22 C23 C24 119.2(6) C25 C24 C23 119.4(5) C24 C25 C26 122.0(5) C21 C26 C25 117.9(5) C21 C26 C27 121.5(4) C25 C26 C27 120.5(5) C30 C27 C26 129.4(5) C30 C27 S1 109.9(4) C26 C27 S1 120.4(4) C28 S1 C27 92.8(3) C29 C28 C31 128.3(6) C29 C28 S1 111.5(5) C31 C28 S1 120.2(5) C28 C29 C30 112.1(5) C27 C30 C29 113.7(5) C33 C32 C37 119.3(5) C33 C32 C10 118.0(5) C37 C32 C10 122.7(5) C34 C33 C32 121.9(6) C33 C34 C35 118.6(7) C34 C35 C36 121.1(6) C37 C36 C35 120.8(6) C36 C37 C32 118.3(6) C36 C37 C38 119.7(6) C32 C37 C38 122.0(5) C41 C38 C37 129.2(5) C41 C38 S2 107.9(5) C37 C38 S2 123.0(5) C39 S2 C38 93.1(4) C40 C39 C42 125.9(7) C40 C39 S2 113.1(6) C42 C39 S2 121.0(5) C39 C40 C41 108.5(6) C38 C41 C40 117.4(5) C44 C43 C48 119.4(4) C44 C43 C13 118.8(4) C48 C43 C13 121.8(4) C43 C44 C45 122.0(5) C46 C45 C44 118.6(5) C47 C46 C45 120.5(5) C46 C47 C48 122.4(5) C47 C48 C43 117.0(5) C47 C48 C49 119.2(4) C43 C48 C49 123.7(4) C52 C49 C48 127.0(5) C52 C49 S3 109.0(5) C48 C49 S3 123.5(4) C50 S3 C49 93.6(3) C51 C50 C53 129.2(6) C51 C50 S3 111.0(5) C53 C50 S3 119.8(5) C50 C51 C52 112.5(5) C49 C52 C51 113.8(6) C55 C54 C59 119.9(4) C55 C54 C16 119.6(4) C59 C54 C16 120.5(4) C56 C55 C54 121.2(5) C55 C56 C57 118.5(5) C58 C57 C56 120.8(5) C57 C58 C59 122.0(5) C58 C59 C54 117.6(5) C58 C59 C60 121.2(4) C54 C59 C60 121.2(4) C63 C60 C59 130.1(5) C63 C60 S4 109.2(4) C59 C60 S4 120.8(4) C61 S4 C60 93.7(3) C62 C61 C64 127.4(6) C62 C61 S4 110.7(5) C64 C61 S4 121.9(5) C61 C62 C63 113.6(5) C60 C63 C62 112.8(5) C66 C65 C70 118.3(4) C66 C65 C19 118.5(4) C70 C65 C19 123.2(4) C67 C66 C65 122.8(5) C66 C67 C68 118.8(5) C69 C68 C67 120.0(5) C68 C69 C70 121.4(5) C69 C70 C65 118.7(5) C69 C70 C71 118.2(5) C65 C70 C71 123.1(4) C74 C71 C70 132.1(5) C74 C71 S5 110.1(4) C70 C71 S5 117.9(4) C72 S5 C71 92.9(3) C73 C72 C75 128.1(6) C73 C72 S5 111.7(4) C75 C72 S5 120.2(5) C72 C73 C74 111.2(5) C71 C74 C73 114.2(5) Cl2 C76 Cl3 115.2(5) Cl2 C76 Cl1 108.7(5) Cl3 C76 Cl1 106.3(5) Cl5 C77 Cl6 115.6(8) Cl5 C77 Cl4 113.3(7) Cl6 C77 Cl4 110.9(7) Cl7 C78 Cl8 105.5(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 C6 1.373(6) C1 C2 1.413(6) C1 C5 1.426(6) C2 C9 1.380(7) C2 C3 1.422(6) C3 C12 1.381(6) C3 C4 1.413(6) C4 C15 1.372(6) C4 C5 1.419(6) C5 C18 1.377(7) C6 C7 1.448(7) C6 C20 1.449(6) C7 C8 1.391(6) C7 C21 1.496(6) C8 C9 1.445(6) C9 C10 1.459(6) C10 C11 1.389(7) C10 C32 1.481(7) C11 C12 1.440(7) C12 C13 1.449(6) C13 C14 1.390(6) C13 C43 1.489(6) C14 C15 1.445(6) C15 C16 1.460(6) C16 C17 1.381(6) C16 C54 1.495(7) C17 C18 1.446(6) C18 C19 1.449(6) C19 C20 1.390(7) C19 C65 1.500(6) C21 C22 1.394(8) C21 C26 1.400(7) C22 C23 1.369(8) C23 C24 1.392(9) C24 C25 1.375(9) C25 C26 1.411(7) C26 C27 1.463(8) C27 C30 1.374(7) C27 S1 1.722(5) S1 C28 1.710(7) C28 C29 1.366(9) C28 C31 1.509(9) C29 C30 1.419(8) C32 C33 1.400(8) C32 C37 1.429(8) C33 C34 1.377(8) C34 C35 1.385(11) C35 C36 1.403(11) C36 C37 1.383(9) C37 C38 1.495(10) C38 C41 1.289(9) C38 S2 1.741(6) S2 C39 1.711(7) C39 C40 1.312(9) C39 C42 1.533(10) C40 C41 1.495(9) C43 C44 1.379(7) C43 C48 1.418(6) C44 C45 1.394(7) C45 C46 1.383(8) C46 C47 1.356(8) C47 C48 1.414(7) C48 C49 1.466(8) C49 C52 1.380(8) C49 S3 1.732(6) S3 C50 1.718(6) C50 C51 1.360(10) C50 C53 1.500(10) C51 C52 1.436(10) C54 C55 1.390(7) C54 C59 1.414(7) C55 C56 1.390(7) C56 C57 1.399(8) C57 C58 1.358(8) C58 C59 1.399(7) C59 C60 1.464(7) C60 C63 1.392(7) C60 S4 1.727(5) S4 C61 1.711(6) C61 C62 1.358(9) C61 C64 1.505(9) C62 C63 1.424(9) C65 C66 1.389(7) C65 C70 1.410(7) C66 C67 1.364(7) C67 C68 1.388(8) C68 C69 1.379(8) C69 C70 1.391(7) C70 C71 1.482(8) C71 C74 1.359(8) C71 S5 1.739(5) S5 C72 1.717(6) C72 C73 1.380(8) C72 C75 1.514(8) C73 C74 1.448(8) C76 Cl2 1.706(10) C76 Cl3 1.723(8) C76 Cl1 1.756(9) C77 Cl5 1.625(12) C77 Cl6 1.679(12) C77 Cl4 1.734(12) C78 Cl7 1.808(17) C78 Cl8 1.817(18) 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 C6 C1 C2 C9 -1.3(7) C5 C1 C2 C9 150.8(4) C6 C1 C2 C3 -152.8(5) C5 C1 C2 C3 -0.7(5) C9 C2 C3 C12 1.8(7) C1 C2 C3 C12 153.4(4) C9 C2 C3 C4 -150.2(4) C1 C2 C3 C4 1.4(5) C12 C3 C4 C15 -0.8(7) C2 C3 C4 C15 151.1(4) C12 C3 C4 C5 -153.5(4) C2 C3 C4 C5 -1.5(5) C15 C4 C5 C18 0.3(7) C3 C4 C5 C18 152.7(4) C15 C4 C5 C1 -151.3(4) C3 C4 C5 C1 1.1(5) C6 C1 C5 C18 0.7(7) C2 C1 C5 C18 -151.9(4) C6 C1 C5 C4 152.3(4) C2 C1 C5 C4 -0.3(5) C2 C1 C6 C7 -7.4(7) C5 C1 C6 C7 -155.5(4) C2 C1 C6 C20 159.7(4) C5 C1 C6 C20 11.6(7) C1 C6 C7 C8 8.2(7) C20 C6 C7 C8 -156.8(5) C1 C6 C7 C21 -179.4(4) C20 C6 C7 C21 15.7(7) C6 C7 C8 C9 -0.8(7) C21 C7 C8 C9 -173.4(4) C1 C2 C9 C8 8.6(7) C3 C2 C9 C8 156.2(4) C1 C2 C9 C10 -159.3(4) C3 C2 C9 C10 -11.7(7) C7 C8 C9 C2 -7.6(7) C7 C8 C9 C10 158.5(5) C2 C9 C10 C11 9.9(7) C8 C9 C10 C11 -156.0(5) C2 C9 C10 C32 -179.2(4) C8 C9 C10 C32 14.9(8) C9 C10 C11 C12 1.7(7) C32 C10 C11 C12 -169.3(5) C4 C3 C12 C11 157.5(4) C2 C3 C12 C11 9.7(6) C4 C3 C12 C13 -9.3(7) C2 C3 C12 C13 -157.1(4) C10 C11 C12 C3 -11.3(7) C10 C11 C12 C13 153.4(5) C3 C12 C13 C14 10.6(6) C11 C12 C13 C14 -154.0(5) C3 C12 C13 C43 -176.9(4) C11 C12 C13 C43 18.5(7) C12 C13 C14 C15 -2.4(7) C43 C13 C14 C15 -175.0(4) C3 C4 C15 C14 9.2(7) C5 C4 C15 C14 157.9(4) C3 C4 C15 C16 -157.6(4) C5 C4 C15 C16 -8.9(7) C13 C14 C15 C4 -7.6(7) C13 C14 C15 C16 157.1(5) C4 C15 C16 C17 8.5(7) C14 C15 C16 C17 -156.2(5) C4 C15 C16 C54 -179.5(4) C14 C15 C16 C54 15.8(7) C15 C16 C17 C18 0.2(7) C54 C16 C17 C18 -171.6(4) C4 C5 C18 C17 8.6(7) C1 C5 C18 C17 156.0(4) C4 C5 C18 C19 -160.3(4) C1 C5 C18 C19 -12.9(7) C16 C17 C18 C5 -8.7(7) C16 C17 C18 C19 158.3(5) C5 C18 C19 C20 12.5(7) C17 C18 C19 C20 -154.5(5) C5 C18 C19 C65 -175.8(4) C17 C18 C19 C65 17.2(8) C18 C19 C20 C6 -0.4(7) C65 C19 C20 C6 -172.2(5) C1 C6 C20 C19 -11.7(7) C7 C6 C20 C19 153.4(5) C8 C7 C21 C22 52.7(6) C6 C7 C21 C22 -119.9(5) C8 C7 C21 C26 -126.9(5) C6 C7 C21 C26 60.5(6) C26 C21 C22 C23 -1.7(8) C7 C21 C22 C23 178.7(5) C21 C22 C23 C24 -1.6(9) C22 C23 C24 C25 2.7(9) C23 C24 C25 C26 -0.5(9) C22 C21 C26 C25 3.8(7) C7 C21 C26 C25 -176.6(5) C22 C21 C26 C27 -172.5(5) C7 C21 C26 C27 7.1(7) C24 C25 C26 C21 -2.8(8) C24 C25 C26 C27 173.6(5) C21 C26 C27 C30 47.8(8) C25 C26 C27 C30 -128.4(6) C21 C26 C27 S1 -139.2(4) C25 C26 C27 S1 44.6(6) C30 C27 S1 C28 0.6(4) C26 C27 S1 C28 -173.7(4) C27 S1 C28 C29 -0.2(5) C27 S1 C28 C31 178.7(5) C31 C28 C29 C30 -179.0(6) S1 C28 C29 C30 -0.2(6) C26 C27 C30 C29 172.8(5) S1 C27 C30 C29 -0.8(6) C28 C29 C30 C27 0.7(7) C11 C10 C32 C33 43.2(7) C9 C10 C32 C33 -127.8(5) C11 C10 C32 C37 -139.2(5) C9 C10 C32 C37 49.8(7) C37 C32 C33 C34 -0.9(8) C10 C32 C33 C34 176.8(5) C32 C33 C34 C35 0.0(9) C33 C34 C35 C36 0.3(9) C34 C35 C36 C37 0.2(9) C35 C36 C37 C32 -1.1(8) C35 C36 C37 C38 177.1(5) C33 C32 C37 C36 1.4(7) C10 C32 C37 C36 -176.2(5) C33 C32 C37 C38 -176.7(5) C10 C32 C37 C38 5.7(7) C36 C37 C38 C41 -134.7(6) C32 C37 C38 C41 43.4(8) C36 C37 C38 S2 46.8(7) C32 C37 C38 S2 -135.1(5) C41 C38 S2 C39 -2.2(4) C37 C38 S2 C39 176.6(5) C38 S2 C39 C40 1.3(5) C38 S2 C39 C42 -178.3(6) C42 C39 C40 C41 179.4(6) S2 C39 C40 C41 -0.2(7) C37 C38 C41 C40 -176.1(5) S2 C38 C41 C40 2.5(6) C39 C40 C41 C38 -1.6(8) C14 C13 C43 C44 64.8(6) C12 C13 C43 C44 -107.8(5) C14 C13 C43 C48 -114.9(5) C12 C13 C43 C48 72.5(6) C48 C43 C44 C45 -1.5(8) C13 C43 C44 C45 178.8(5) C43 C44 C45 C46 -0.9(8) C44 C45 C46 C47 1.9(9) C45 C46 C47 C48 -0.5(9) C46 C47 C48 C43 -1.8(8) C46 C47 C48 C49 175.5(5) C44 C43 C48 C47 2.8(7) C13 C43 C48 C47 -177.6(5) C44 C43 C48 C49 -174.4(5) C13 C43 C48 C49 5.2(7) C47 C48 C49 C52 22.9(8) C43 C48 C49 C52 -160.0(5) C47 C48 C49 S3 -147.9(4) C43 C48 C49 S3 29.2(7) C52 C49 S3 C50 -0.9(4) C48 C49 S3 C50 171.3(4) C49 S3 C50 C51 1.5(5) C49 S3 C50 C53 -179.9(5) C53 C50 C51 C52 179.9(6) S3 C50 C51 C52 -1.6(7) C48 C49 C52 C51 -171.7(5) S3 C49 C52 C51 0.1(6) C50 C51 C52 C49 1.0(8) C17 C16 C54 C55 51.6(7) C15 C16 C54 C55 -120.4(5) C17 C16 C54 C59 -130.0(5) C15 C16 C54 C59 57.9(6) C59 C54 C55 C56 -1.9(7) C16 C54 C55 C56 176.4(4) C54 C55 C56 C57 0.2(7) C55 C56 C57 C58 0.5(8) C56 C57 C58 C59 0.5(8) C57 C58 C59 C54 -2.1(7) C57 C58 C59 C60 175.4(5) C55 C54 C59 C58 2.8(7) C16 C54 C59 C58 -175.5(4) C55 C54 C59 C60 -174.6(4) C16 C54 C59 C60 7.0(7) C58 C59 C60 C63 60.8(7) C54 C59 C60 C63 -121.8(6) C58 C59 C60 S4 -119.1(5) C54 C59 C60 S4 58.3(6) C63 C60 S4 C61 0.0(4) C59 C60 S4 C61 179.9(4) C60 S4 C61 C62 0.7(4) C60 S4 C61 C64 -177.3(5) C64 C61 C62 C63 176.7(6) S4 C61 C62 C63 -1.2(6) C59 C60 C63 C62 179.4(5) S4 C60 C63 C62 -0.6(6) C61 C62 C63 C60 1.2(7) C20 C19 C65 C66 45.7(7) C18 C19 C65 C66 -126.1(5) C20 C19 C65 C70 -136.2(5) C18 C19 C65 C70 51.9(7) C70 C65 C66 C67 0.6(8) C19 C65 C66 C67 178.8(5) C65 C66 C67 C68 0.1(8) C66 C67 C68 C69 -0.7(8) C67 C68 C69 C70 0.6(8) C68 C69 C70 C65 0.2(8) C68 C69 C70 C71 179.0(5) C66 C65 C70 C69 -0.8(7) C19 C65 C70 C69 -178.8(4) C66 C65 C70 C71 -179.5(4) C19 C65 C70 C71 2.5(7) C69 C70 C71 C74 -137.9(6) C65 C70 C71 C74 40.8(8) C69 C70 C71 S5 40.9(6) C65 C70 C71 S5 -140.4(4) C74 C71 S5 C72 0.0(4) C70 C71 S5 C72 -179.0(4) C71 S5 C72 C73 0.4(4) C71 S5 C72 C75 -179.7(5) C75 C72 C73 C74 179.4(5) S5 C72 C73 C74 -0.6(5) C70 C71 C74 C73 178.5(5) S5 C71 C74 C73 -0.3(5) C72 C73 C74 C71 0.6(6)