#------------------------------------------------------------------------------ #$Date: 2022-04-03 21:13:44 +0100 (Sun, 03 Apr 2022) $ #$Revision: 274264 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/94/4519407.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_4519407 loop_ _publ_author_name 'Abe, Ryota' 'Tsuchido, Yoshitaka' 'Ide, Tomohito' 'Koizumi, Take-Aki' 'Osakada, Kohtaro' _publ_section_title ; Digold(I) Thianthrenyl Complexes. Effect of Diphosphine Ligands on Molecular Structures in the Solid State and in Solution. ; _journal_issue 11 _journal_name_full 'ACS omega' _journal_page_first 9594 _journal_page_last 9601 _journal_paper_doi 10.1021/acsomega.1c06938 _journal_volume 7 _journal_year 2022 _chemical_formula_moiety 'C34 H20 S4' _chemical_formula_sum 'C34 H20 S4' _chemical_formula_weight 556.74 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2018-11-29 _audit_creation_method ; Olex2 1.2 (compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 97.2750(10) _cell_angle_gamma 90 _cell_formula_units_Z 12 _cell_length_a 21.0190(18) _cell_length_b 7.8788(7) _cell_length_c 46.469(4) _cell_measurement_reflns_used 9955 _cell_measurement_temperature 73 _cell_measurement_theta_max 28.43 _cell_measurement_theta_min 2.30 _cell_volume 7633.5(11) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 73 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.960 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0416 _diffrn_reflns_av_unetI/netI 0.0632 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.960 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 49 _diffrn_reflns_limit_l_min -61 _diffrn_reflns_number 43975 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.960 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.454 _diffrn_reflns_theta_min 1.544 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.398 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.453 _exptl_crystal_description plate _exptl_crystal_F_000 3456 _exptl_crystal_size_max 0.337 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.019 _refine_diff_density_max 0.417 _refine_diff_density_min -0.472 _refine_diff_density_rms 0.071 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1027 _refine_ls_number_reflns 18528 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.010 _refine_ls_R_factor_all 0.0811 _refine_ls_R_factor_gt 0.0473 _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^)+(0.0417P)^2^+4.5376P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0949 _refine_ls_wR_factor_ref 0.1048 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13024 _reflns_number_total 18528 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao1c06938_si_005.cif _cod_data_source_block abe_451_1_0m_a _cod_database_code 4519407 _shelx_shelxl_version_number 2018/3 _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_max 0.992 _shelx_estimated_absorpt_t_min 0.878 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C75(H), C55(HA), C9(H9), C57(HB), C14(H14), C89(HC), C56(HD), C31(H31), C95(HE), C69(HF), C77(HG), C22(H22), C10(H10), C90(HH), C24(H24), C80(HI), C76(HJ), C13(H13), C79(HK), C66(HL), C91(HM), C23(H23), C28(H28), C12(H12), C46(HN), C85(HO), C4(H4), C5(H5), C47(HP), C67(HQ), C97(HR), C16(H16), C29(H29), C81(HS), C17(H17), C48(HT), C84(HU), C68(HV), C18(H18), C50(HW), C42(HX), C96(HY), C52(HZ), C1(H1), C51(H0AA), C98(H1AA), C30(H30), C43(H2AA), C3(H3), C62(H3AA), C44(H4AA), C83(H5AA), C2(H2), C65(H6AA), C37(H7AA), C63(H8AA), C64(H9AA), C36(H0BA), C34(H1BA), C35(H2BA) ; _shelx_res_file ; TITL abe_451_1_0m_a.res in P2(1)/n abe_451_1_0m_a.res created by SHELXL-2018/3 at 10:56:41 on 29-Nov-2018 REM Old TITL abe_451_1_0m in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.111, Rweak 0.006, Alpha 0.034, Orientation as input REM Formula found by SHELXT: C102 S12 CELL 0.71073 21.019 7.8788 46.4686 90 97.275 90 ZERR 12 0.0018 0.0007 0.004 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H S UNIT 408 240 48 L.S. 20 PLAN 20 SIZE 0.019 0.04 0.337 TEMP -200.15 BOND $H LIST 6 fmap 2 ACTA REM REM REM WGHT 0.041700 4.537600 FVAR 0.15813 S10 3 0.527748 0.573663 0.706100 11.00000 0.01335 0.01640 = 0.01728 0.00243 0.00088 -0.00021 S9 3 0.636045 0.588087 0.761795 11.00000 0.02217 0.01744 = 0.01323 -0.00042 -0.00017 -0.00196 S4 3 0.365835 0.397484 0.663941 11.00000 0.02011 0.01854 = 0.01266 -0.00195 0.00428 -0.00391 S2 3 0.048273 0.250106 0.635021 11.00000 0.02154 0.01842 = 0.01280 0.00266 -0.00043 -0.00540 S1 3 0.023971 0.346747 0.700018 11.00000 0.02109 0.02205 = 0.01823 0.00094 0.00743 0.00325 S3 3 0.357403 0.361764 0.732695 11.00000 0.02183 0.02295 = 0.01099 0.00251 -0.00131 -0.00088 S8 3 0.062541 0.763169 0.484361 11.00000 0.02085 0.01845 = 0.01954 -0.00287 0.00643 -0.00474 S12 3 0.696114 0.680973 0.613762 11.00000 0.01981 0.02038 = 0.01427 0.00308 0.00087 -0.00125 S7 3 0.070473 0.832347 0.416104 11.00000 0.02195 0.02200 = 0.01553 -0.00074 -0.00194 -0.00117 S11 3 0.831120 0.617575 0.653999 11.00000 0.01547 0.02011 = 0.02642 0.00114 0.00247 0.00266 S6 3 0.383193 0.935492 0.520773 11.00000 0.02410 0.02347 = 0.01672 0.00143 0.00232 -0.00409 S5 3 0.413178 0.876579 0.455421 11.00000 0.02988 0.03431 = 0.02569 -0.00119 0.01459 0.00447 C73 1 0.600053 0.686218 0.704815 11.00000 0.01328 0.01244 = 0.01567 -0.00313 0.00329 0.00183 C71 1 0.602351 0.392149 0.749003 11.00000 0.01589 0.01469 = 0.01653 0.00021 0.00552 0.00081 C72 1 0.647107 0.692099 0.728990 11.00000 0.01726 0.01131 = 0.01520 -0.00175 0.00231 0.00131 C11 1 0.164449 0.412410 0.614301 11.00000 0.01826 0.01250 = 0.01339 0.00103 0.00164 -0.00436 C93 1 0.700715 0.552490 0.645270 11.00000 0.02019 0.01349 = 0.01341 -0.00150 0.00330 0.00171 C58 1 0.125635 0.925691 0.443399 11.00000 0.01675 0.01480 = 0.01472 -0.00088 0.00106 0.00267 C70 1 0.554207 0.387210 0.725337 11.00000 0.01213 0.01605 = 0.01512 0.00172 0.00534 0.00134 C92 1 0.758947 0.526383 0.662712 11.00000 0.01877 0.01280 = 0.01595 -0.00333 0.00139 0.00317 C74 1 0.608307 0.781140 0.679970 11.00000 0.01650 0.01040 = 0.01558 -0.00287 0.00269 0.00226 C78 1 0.558924 0.786052 0.653577 11.00000 0.01407 0.01511 = 0.01472 0.00319 0.00455 0.00110 C54 1 0.166571 0.975490 0.493787 11.00000 0.01650 0.01265 = 0.01449 0.00086 0.00246 0.00287 C8 1 0.155413 0.449147 0.645236 11.00000 0.01741 0.01028 = 0.01258 0.00306 0.00039 0.00215 C75 1 0.661694 0.887001 0.680804 11.00000 0.02009 0.01437 = 0.01755 0.00083 0.00718 0.00048 AFIX 43 H 2 0.665834 0.959160 0.664768 11.00000 -1.20000 AFIX 0 C7 1 0.102064 0.383416 0.656944 11.00000 0.01713 0.00993 = 0.01564 0.00239 0.00122 0.00068 C25 1 0.301010 0.260151 0.706713 11.00000 0.01702 0.01516 = 0.01451 0.00066 0.00006 0.00377 C21 1 0.258135 0.197644 0.656905 11.00000 0.01557 0.01144 = 0.01239 0.00151 0.00090 0.00356 C55 1 0.211864 1.085547 0.484712 11.00000 0.01766 0.01580 = 0.01933 -0.00090 -0.00080 -0.00006 AFIX 43 HA 2 0.241573 1.140582 0.498791 11.00000 -1.20000 AFIX 0 C59 1 0.122401 0.896683 0.472890 11.00000 0.01414 0.01607 = 0.01740 0.00075 0.00240 0.00219 C94 1 0.747440 0.851788 0.625869 11.00000 0.02101 0.01787 = 0.01511 0.00073 0.00874 0.00155 C87 1 0.545044 0.647175 0.633727 11.00000 0.01413 0.01650 = 0.01405 0.00146 0.00364 -0.00167 C9 1 0.196739 0.557708 0.662217 11.00000 0.01799 0.01065 = 0.01869 0.00162 -0.00010 -0.00027 AFIX 43 H9 2 0.232480 0.604542 0.654379 11.00000 -1.20000 AFIX 0 C00Y 1 0.033242 0.091661 0.660142 11.00000 0.01240 0.01719 = 0.01938 0.00394 0.00194 0.00014 C19 1 0.261738 0.218526 0.624983 11.00000 0.01856 0.01051 = 0.01211 -0.00125 0.00092 -0.00373 C15 1 0.224068 0.312914 0.575563 11.00000 0.02144 0.01386 = 0.01402 0.00013 0.00293 -0.00590 C20 1 0.216540 0.314432 0.605934 11.00000 0.01735 0.01363 = 0.01241 -0.00028 0.00067 -0.00554 C26 1 0.304187 0.277309 0.676921 11.00000 0.01462 0.01418 = 0.01375 0.00188 0.00330 0.00300 C013 1 0.023998 0.132124 0.688607 11.00000 0.01269 0.02139 = 0.02044 0.00447 0.00400 0.00100 C6 1 0.092317 0.424281 0.685392 11.00000 0.01712 0.01504 = 0.01556 0.00181 0.00109 0.00455 C57 1 0.171791 1.034686 0.434864 11.00000 0.02018 0.01826 = 0.01621 0.00186 0.00506 0.00337 AFIX 43 HB 2 0.174112 1.053246 0.414823 11.00000 -1.20000 AFIX 0 C88 1 0.645195 0.468667 0.651796 11.00000 0.02050 0.01205 = 0.01316 -0.00328 0.00297 0.00296 C27 1 0.368282 0.576723 0.686692 11.00000 0.01042 0.01898 = 0.01494 -0.00093 -0.00028 -0.00008 C53 1 0.162029 0.948342 0.525351 11.00000 0.01912 0.01503 = 0.01504 -0.00300 0.00245 -0.00553 C14 1 0.178606 0.394694 0.555202 11.00000 0.03015 0.01786 = 0.00911 0.00163 -0.00006 -0.00797 AFIX 43 H14 2 0.183796 0.391083 0.535198 11.00000 -1.20000 AFIX 0 C89 1 0.651027 0.351131 0.674263 11.00000 0.02365 0.01231 = 0.01604 -0.00321 0.00586 0.00113 AFIX 43 HC 2 0.614643 0.286380 0.677740 11.00000 -1.20000 AFIX 0 C56 1 0.214415 1.116296 0.455530 11.00000 0.01867 0.01626 = 0.02309 0.00123 0.00581 -0.00094 AFIX 43 HD 2 0.245244 1.192984 0.449710 11.00000 -1.20000 AFIX 0 C31 1 0.372278 0.708526 0.733806 11.00000 0.01724 0.02549 = 0.01386 -0.00245 0.00216 0.00121 AFIX 43 H31 2 0.368953 0.700688 0.753962 11.00000 -1.20000 AFIX 0 C95 1 0.729585 1.016196 0.616991 11.00000 0.02586 0.02382 = 0.01491 0.00160 0.00627 0.00380 AFIX 43 HE 2 0.689569 1.035265 0.605472 11.00000 -1.20000 AFIX 0 C69 1 0.524553 0.232904 0.717178 11.00000 0.01610 0.01971 = 0.01748 -0.00312 0.00457 -0.00178 AFIX 43 HF 2 0.491693 0.228942 0.701150 11.00000 -1.20000 AFIX 0 C99 1 0.805626 0.825008 0.643307 11.00000 0.01680 0.01903 = 0.01757 -0.00019 0.00591 0.00014 C77 1 0.702223 0.789855 0.728402 11.00000 0.01460 0.01625 = 0.01869 -0.00517 -0.00202 0.00097 AFIX 43 HG 2 0.735160 0.788076 0.744412 11.00000 -1.20000 AFIX 0 C86 1 0.581537 0.493403 0.633666 11.00000 0.01715 0.01554 = 0.01344 0.00065 0.00325 -0.00255 C41 1 0.275692 0.739092 0.505352 11.00000 0.02087 0.01516 = 0.01361 -0.00004 0.00048 0.00315 C22 1 0.212539 0.093349 0.667054 11.00000 0.01743 0.01289 = 0.01781 -0.00033 -0.00001 0.00003 AFIX 43 H22 2 0.182425 0.035091 0.653590 11.00000 -1.20000 AFIX 0 C10 1 0.186890 0.599347 0.690484 11.00000 0.02402 0.01347 = 0.01823 -0.00246 -0.00404 0.00031 AFIX 43 H10 2 0.215550 0.673938 0.701751 11.00000 -1.20000 AFIX 0 C45 1 0.262115 0.762240 0.536064 11.00000 0.02012 0.01323 = 0.01543 0.00054 0.00118 -0.00526 C90 1 0.708857 0.326322 0.691726 11.00000 0.02981 0.01134 = 0.01508 0.00036 0.00175 0.00303 AFIX 43 HH 2 0.711562 0.247689 0.707332 11.00000 -1.20000 AFIX 0 C24 1 0.253577 0.159579 0.716500 11.00000 0.01949 0.01909 = 0.01423 0.00367 0.00348 0.00281 AFIX 43 H24 2 0.250850 0.150341 0.736691 11.00000 -1.20000 AFIX 0 C80 1 0.476302 0.957520 0.625834 11.00000 0.01635 0.01714 = 0.02419 0.00617 0.00464 0.00305 AFIX 43 HI 2 0.455549 1.064199 0.622624 11.00000 -1.20000 AFIX 0 C76 1 0.708790 0.889161 0.704508 11.00000 0.01611 0.01500 = 0.02379 -0.00591 0.00349 -0.00195 AFIX 43 HJ 2 0.745587 0.958964 0.704316 11.00000 -1.20000 AFIX 0 C13 1 0.127478 0.478622 0.563675 11.00000 0.02252 0.01711 = 0.01647 0.00613 -0.00513 -0.00470 AFIX 43 H13 2 0.096339 0.529397 0.549700 11.00000 -1.20000 AFIX 0 C32 1 0.365596 0.563154 0.716492 11.00000 0.01291 0.02243 = 0.01479 0.00097 -0.00065 0.00031 C79 1 0.525567 0.936753 0.648997 11.00000 0.02002 0.01495 = 0.01949 0.00064 0.00426 -0.00045 AFIX 43 HK 2 0.536236 1.028987 0.661875 11.00000 -1.20000 AFIX 0 C66 1 0.621322 0.242055 0.763844 11.00000 0.01491 0.02121 = 0.02018 0.00321 0.00318 0.00269 AFIX 43 HL 2 0.654943 0.244358 0.779562 11.00000 -1.20000 AFIX 0 C91 1 0.762441 0.416270 0.686350 11.00000 0.02088 0.01668 = 0.01744 -0.00278 -0.00093 0.00538 AFIX 43 HM 2 0.801684 0.403174 0.698746 11.00000 -1.20000 AFIX 0 C23 1 0.210354 0.072989 0.696702 11.00000 0.01858 0.01672 = 0.01893 0.00560 0.00469 0.00079 AFIX 43 H23 2 0.179331 -0.000032 0.703347 11.00000 -1.20000 AFIX 0 C28 1 0.377423 0.735959 0.674502 11.00000 0.01711 0.02289 = 0.01464 0.00142 0.00104 0.00019 AFIX 43 H28 2 0.377677 0.746140 0.654146 11.00000 -1.20000 AFIX 0 C12 1 0.121437 0.489053 0.593540 11.00000 0.01821 0.01634 = 0.01849 0.00203 0.00070 -0.00115 AFIX 43 H12 2 0.086568 0.550954 0.599483 11.00000 -1.20000 AFIX 0 C82 1 0.491234 0.665749 0.611765 11.00000 0.01525 0.02171 = 0.01328 0.00294 0.00230 -0.00094 C40 1 0.330490 0.813081 0.496096 11.00000 0.02000 0.01646 = 0.01670 0.00008 0.00074 0.00428 C46 1 0.303203 0.679091 0.556842 11.00000 0.02090 0.01793 = 0.02178 0.00330 0.00132 -0.00263 AFIX 43 HN 2 0.338211 0.617466 0.550970 11.00000 -1.20000 AFIX 0 C85 1 0.559982 0.362778 0.615287 11.00000 0.02411 0.01498 = 0.01969 -0.00132 0.00439 0.00109 AFIX 43 HO 2 0.583776 0.260016 0.616021 11.00000 -1.20000 AFIX 0 C4 1 0.029193 -0.076857 0.650816 11.00000 0.01510 0.01991 = 0.02293 0.00210 0.00177 0.00294 AFIX 43 H4 2 0.035972 -0.104571 0.631542 11.00000 -1.20000 AFIX 0 C5 1 0.134817 0.530723 0.701977 11.00000 0.02410 0.01764 = 0.01339 -0.00128 0.00106 0.00645 AFIX 43 H5 2 0.128238 0.556843 0.721339 11.00000 -1.20000 AFIX 0 C024 1 0.208318 0.854805 0.544453 11.00000 0.02210 0.01273 = 0.01513 -0.00043 0.00271 -0.00639 C47 1 0.295227 0.682046 0.586524 11.00000 0.02530 0.02137 = 0.01974 0.00683 -0.00474 -0.00892 AFIX 43 HP 2 0.324714 0.624875 0.600418 11.00000 -1.20000 AFIX 0 C67 1 0.591016 0.090085 0.755588 11.00000 0.02166 0.01552 = 0.02448 0.00379 0.00823 0.00456 AFIX 43 HQ 2 0.603334 -0.011241 0.765899 11.00000 -1.20000 AFIX 0 C49 1 0.199963 0.852539 0.574616 11.00000 0.02335 0.01585 = 0.01633 -0.00027 0.00182 -0.00811 C97 1 0.827740 1.124722 0.642439 11.00000 0.03246 0.02016 = 0.02233 -0.00619 0.00989 -0.00696 AFIX 43 HR 2 0.855387 1.217792 0.647904 11.00000 -1.20000 AFIX 0 C16 1 0.277469 0.229774 0.566132 11.00000 0.02823 0.01923 = 0.01230 -0.00515 0.00724 -0.00699 AFIX 43 H16 2 0.282771 0.232471 0.546136 11.00000 -1.20000 AFIX 0 C29 1 0.386086 0.878541 0.691912 11.00000 0.01941 0.01919 = 0.02330 0.00220 0.00067 0.00188 AFIX 43 H29 2 0.393601 0.985904 0.683670 11.00000 -1.20000 AFIX 0 C81 1 0.458431 0.823781 0.607986 11.00000 0.01740 0.02319 = 0.01711 0.00451 0.00065 0.00002 AFIX 43 HS 2 0.423776 0.836222 0.592897 11.00000 -1.20000 AFIX 0 C61 1 0.060166 0.595252 0.459035 11.00000 0.01414 0.01795 = 0.02505 -0.00363 0.00053 -0.00082 C17 1 0.321271 0.146303 0.584987 11.00000 0.02313 0.02028 = 0.01709 -0.00430 0.00584 -0.00294 AFIX 43 H17 2 0.357540 0.094257 0.578389 11.00000 -1.20000 AFIX 0 C48 1 0.244842 0.767734 0.594871 11.00000 0.03235 0.02287 = 0.01263 0.00104 0.00221 -0.01299 AFIX 43 HT 2 0.239505 0.770956 0.614861 11.00000 -1.20000 AFIX 0 C84 1 0.503772 0.376745 0.595437 11.00000 0.02423 0.02125 = 0.01876 -0.00718 0.00102 -0.00614 AFIX 43 HU 2 0.488631 0.282791 0.583705 11.00000 -1.20000 AFIX 0 C68 1 0.542689 0.085941 0.732263 11.00000 0.01950 0.01515 = 0.02704 -0.00221 0.00825 -0.00227 AFIX 43 HV 2 0.522022 -0.018307 0.726658 11.00000 -1.20000 AFIX 0 C18 1 0.312158 0.137958 0.614512 11.00000 0.02215 0.01860 = 0.01693 -0.00218 0.00217 -0.00024 AFIX 43 H18 2 0.341667 0.074929 0.627536 11.00000 -1.20000 AFIX 0 C50 1 0.145512 0.932541 0.584111 11.00000 0.03140 0.01927 = 0.01434 -0.00549 0.00933 -0.00996 AFIX 43 HW 2 0.140237 0.929020 0.604107 11.00000 -1.20000 AFIX 0 C42 1 0.237451 0.633342 0.486165 11.00000 0.02126 0.01739 = 0.02156 0.00072 -0.00048 0.00218 AFIX 43 HX 2 0.201204 0.578987 0.492367 11.00000 -1.20000 AFIX 0 C96 1 0.770187 1.151900 0.624960 11.00000 0.03583 0.01613 = 0.02155 -0.00095 0.01114 0.00304 AFIX 43 HY 2 0.758519 1.263224 0.618438 11.00000 -1.20000 AFIX 0 C52 1 0.110149 1.021524 0.535650 11.00000 0.01975 0.01952 = 0.02035 -0.00288 0.00264 -0.00070 AFIX 43 HZ 2 0.079316 1.079423 0.522474 11.00000 -1.20000 AFIX 0 C1 1 0.013137 0.002861 0.707943 11.00000 0.01804 0.02779 = 0.02055 0.00836 0.00601 0.00338 AFIX 43 H1 2 0.009288 0.028754 0.727615 11.00000 -1.20000 AFIX 0 C51 1 0.101119 1.013433 0.565339 11.00000 0.02636 0.02300 = 0.02253 -0.00933 0.01021 -0.00675 AFIX 43 H0AA 2 0.064555 1.063895 0.571941 11.00000 -1.20000 AFIX 0 C98 1 0.845273 0.962550 0.652014 11.00000 0.02181 0.02272 = 0.02025 -0.00335 0.00524 -0.00153 AFIX 43 H1AA 2 0.884177 0.945186 0.664469 11.00000 -1.20000 AFIX 0 C30 1 0.383711 0.863553 0.721632 11.00000 0.02068 0.02324 = 0.02129 -0.00531 0.00292 -0.00013 AFIX 43 H30 2 0.390035 0.961178 0.733653 11.00000 -1.20000 AFIX 0 C43 1 0.251805 0.606680 0.458095 11.00000 0.02960 0.01961 = 0.01898 -0.00513 -0.00654 0.00475 AFIX 43 H2AA 2 0.225394 0.534557 0.445269 11.00000 -1.20000 AFIX 0 C3 1 0.015256 -0.203765 0.669732 11.00000 0.01880 0.01822 = 0.03708 0.00554 0.00353 0.00003 AFIX 43 H3 2 0.010675 -0.317938 0.663226 11.00000 -1.20000 AFIX 0 C62 1 0.051545 0.430137 0.468885 11.00000 0.01940 0.02125 = 0.02985 0.00158 0.00185 0.00063 AFIX 43 H3AA 2 0.050448 0.409822 0.488967 11.00000 -1.20000 AFIX 0 C38 1 0.400965 1.108063 0.498769 11.00000 0.01621 0.02507 = 0.02337 0.00423 0.00437 0.00048 C39 1 0.344113 0.786908 0.467622 11.00000 0.02335 0.02016 = 0.01941 0.00101 0.00363 0.00619 C44 1 0.304397 0.684947 0.448866 11.00000 0.03294 0.02439 = 0.01609 -0.00165 0.00142 0.01047 AFIX 43 H4AA 2 0.313394 0.668750 0.429529 11.00000 -1.20000 AFIX 0 C60 1 0.064168 0.624381 0.429614 11.00000 0.01636 0.01914 = 0.02260 -0.00153 -0.00232 0.00007 C83 1 0.471336 0.527356 0.593297 11.00000 0.01693 0.02690 = 0.01666 -0.00018 -0.00152 -0.00259 AFIX 43 H5AA 2 0.434781 0.539583 0.579177 11.00000 -1.20000 AFIX 0 C2 1 0.008017 -0.163220 0.698260 11.00000 0.01952 0.02558 = 0.03532 0.01649 0.00878 0.00275 AFIX 43 H2 2 -0.000565 -0.250794 0.711283 11.00000 -1.20000 AFIX 0 C65 1 0.061057 0.486369 0.410551 11.00000 0.02379 0.02670 = 0.02408 -0.00697 -0.00268 0.00461 AFIX 43 H6AA 2 0.066452 0.503791 0.390776 11.00000 -1.20000 AFIX 0 C37 1 0.403917 1.271451 0.510606 11.00000 0.02113 0.02721 = 0.02931 0.00364 0.00743 -0.00204 AFIX 43 H7AA 2 0.394218 1.288755 0.529809 11.00000 -1.20000 AFIX 0 C63 1 0.044597 0.296041 0.449434 11.00000 0.02761 0.01902 = 0.04018 0.00084 -0.00270 0.00141 AFIX 43 H8AA 2 0.036069 0.185039 0.455953 11.00000 -1.20000 AFIX 0 C64 1 0.050154 0.324688 0.420401 11.00000 0.02677 0.02023 = 0.03855 -0.01251 -0.00504 0.00558 AFIX 43 H9AA 2 0.046431 0.232295 0.407159 11.00000 -1.20000 AFIX 0 C33 1 0.413214 1.083439 0.470320 11.00000 0.02090 0.03005 = 0.02630 0.00407 0.00858 0.00407 C36 1 0.420894 1.408039 0.494491 11.00000 0.02842 0.02423 = 0.04748 0.00509 0.00907 -0.00021 AFIX 43 H0BA 2 0.424321 1.518355 0.502796 11.00000 -1.20000 AFIX 0 C34 1 0.428367 1.222510 0.453848 11.00000 0.02877 0.03967 = 0.03034 0.01131 0.01376 0.00421 AFIX 43 H1BA 2 0.435544 1.206849 0.434245 11.00000 -1.20000 AFIX 0 C35 1 0.432947 1.382712 0.465970 11.00000 0.03164 0.03336 = 0.04534 0.01751 0.01449 0.00367 AFIX 43 H2BA 2 0.444385 1.476341 0.454810 11.00000 -1.20000 AFIX 0 HKLF 4 REM abe_451_1_0m_a.res in P2(1)/n REM wR2 = 0.1048, GooF = S = 1.010, Restrained GooF = 1.010 for all data REM R1 = 0.0473 for 13024 Fo > 4sig(Fo) and 0.0811 for all 18528 data REM 1027 parameters refined using 0 restraints END WGHT 0.0416 4.5639 REM Highest difference peak 0.417, deepest hole -0.472, 1-sigma level 0.071 Q1 1 0.6398 0.6426 0.7441 11.00000 0.05 0.42 Q2 1 0.6794 0.5805 0.7631 11.00000 0.05 0.41 Q3 1 0.2637 0.7554 0.5208 11.00000 0.05 0.39 Q4 1 0.6578 0.6925 0.6102 11.00000 0.05 0.37 Q5 1 0.2585 0.2017 0.6412 11.00000 0.05 0.37 Q6 1 0.2994 0.2371 0.6894 11.00000 0.05 0.36 Q7 1 0.6172 0.4791 0.6446 11.00000 0.05 0.36 Q8 1 0.1597 0.4101 0.6297 11.00000 0.05 0.36 Q9 1 0.5988 0.5833 0.7594 11.00000 0.05 0.35 Q10 1 0.0979 0.3742 0.6711 11.00000 0.05 0.35 Q11 1 0.1007 0.5218 0.6896 11.00000 0.05 0.35 Q12 1 -0.0178 0.3533 0.6993 11.00000 0.05 0.35 Q13 1 0.7598 0.4741 0.6761 11.00000 0.05 0.34 Q14 1 0.3762 0.5625 0.7021 11.00000 0.05 0.34 Q15 1 0.4017 0.3368 0.7312 11.00000 0.05 0.34 Q16 1 0.5161 0.5054 0.6861 11.00000 0.05 0.33 Q17 1 0.3221 0.3873 0.6639 11.00000 0.05 0.33 Q18 1 0.6188 0.7356 0.7208 11.00000 0.05 0.33 Q19 1 0.8646 0.6025 0.6607 11.00000 0.05 0.33 Q20 1 0.0195 0.7764 0.4820 11.00000 0.05 0.32 ; _shelx_res_checksum 83486 _shelx_hkl_file ; -2 0 0 191.78 4.00 3 0 0 0.10 0.80 -3 0 0 -0.40 1.10 4 0 0 223.88 4.70 -4 0 0 220.98 5.10 -5 0 0 -1.40 1.70 5 0 0 1.30 1.20 6 0 0 10.60 1.40 -6 0 0 12.70 1.60 -6 0 0 12.10 1.90 -7 0 0 0.70 1.80 7 0 0 0.90 1.30 -7 0 0 1.10 1.50 -8 0 0 3.90 1.90 8 0 0 0.40 1.30 -8 0 0 -0.20 1.60 9 0 0 -1.20 1.40 -9 0 0 -2.80 1.70 -9 0 0 1.00 2.10 10 0 0 141.69 3.90 -10 0 0 143.99 4.80 -10 0 0 146.59 4.40 -11 0 0 -2.60 1.90 11 0 0 0.50 1.60 -11 0 0 1.10 2.30 -12 0 0 506.95 10.70 12 0 0 491.75 10.20 -12 0 0 467.95 11.00 13 0 0 0.00 1.60 -13 0 0 -0.60 2.50 -13 0 0 0.50 2.00 14 0 0 0.00 1.70 -14 0 0 2.50 2.80 -14 0 0 0.30 2.00 -15 0 0 -4.10 2.20 -15 0 0 1.10 2.90 -16 0 0 42.00 3.90 -16 0 0 38.90 3.00 -17 0 0 7.10 3.50 -18 0 0 155.98 6.70 -18 0 0 138.19 5.40 -19 0 0 4.20 4.00 -20 0 0 1.20 4.20 -21 0 0 9.60 4.80 -22 0 0 120.39 8.60 -23 0 0 2.50 5.10 -24 0 0 2.60 5.10 -25 0 0 10.50 6.00 -26 0 0 127.09 10.50 -27 0 0 9.20 6.20 0 1 0 2.20 1.00 -1 1 0 411.36 8.30 1 1 0 398.46 8.10 -2 -1 0 13.10 1.40 2 1 0 10.90 1.00 -2 1 0 10.90 1.60 -2 1 0 9.70 1.70 -3 -1 0 110.49 3.10 -3 1 0 115.99 3.50 -3 1 0 107.89 3.60 -4 -1 0 78.49 2.70 -4 1 0 64.59 1.80 -4 1 0 72.49 3.10 -4 1 0 65.39 3.30 -5 -1 0 376.96 7.90 -5 1 0 369.66 7.50 -5 1 0 371.36 8.30 -6 -1 0 1.80 1.60 6 -1 0 -1.40 1.80 -6 1 0 1.60 1.00 -6 1 0 -2.80 1.80 -7 -1 0 580.64 11.60 7 -1 0 562.74 11.60 7 1 0 531.05 10.80 -7 1 0 565.94 11.20 8 -1 0 222.28 5.50 -8 -1 0 219.68 5.50 -8 1 0 214.88 5.90 -8 1 0 219.58 4.90 8 1 0 206.78 4.40 9 -1 0 3.60 2.00 -9 -1 0 4.80 2.00 -9 1 0 3.90 1.30 -9 1 0 1.70 2.40 9 1 0 1.20 0.80 10 -1 0 229.78 5.80 -10 -1 0 240.68 6.10 -10 1 0 227.68 6.40 10 1 0 214.38 4.70 -10 1 0 231.18 5.30 -11 -1 0 228.68 6.00 11 -1 0 220.68 5.80 11 1 0 214.88 4.60 -11 1 0 217.28 6.50 -11 1 0 220.88 5.20 -12 -1 0 234.38 6.40 -12 -1 0 242.38 6.50 12 -1 0 241.98 6.10 -12 1 0 232.38 6.80 -12 1 0 237.98 5.60 12 1 0 228.58 4.90 -13 -1 0 12.00 2.60 -13 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81.99 -3 2 0 4133.89 81.99 3 2 0 4041.80 80.89 -4 -2 0 1734.53 34.20 -4 2 0 1729.23 34.00 4 2 0 1719.23 33.90 -4 2 0 1738.43 34.20 -5 -2 0 592.04 12.50 -5 2 0 622.04 12.80 -5 2 0 610.44 13.10 5 2 0 598.14 12.00 -6 -2 0 399.26 8.60 -6 2 0 395.56 9.30 -6 2 0 404.36 9.10 6 2 0 397.46 8.00 -7 -2 0 95.99 3.60 -7 2 0 94.49 4.40 8 -2 0 480.85 10.70 -8 -2 0 487.05 10.50 -8 2 0 490.95 11.20 -9 -2 0 270.37 6.60 9 -2 0 271.77 7.10 -9 2 0 270.87 7.50 -9 2 0 257.87 5.60 -10 -2 0 5.20 2.20 10 -2 0 2.90 2.50 -10 2 0 2.00 1.10 -10 2 0 3.90 2.90 -11 -2 0 25.40 2.60 11 -2 0 19.80 2.80 -11 2 0 26.90 3.40 -11 2 0 20.50 1.70 12 -2 0 14.40 2.80 -12 -2 0 13.20 2.50 -12 2 0 18.00 3.30 -12 2 0 13.70 1.40 -13 -2 0 4.90 2.60 13 -2 0 2.70 2.60 -13 2 0 6.70 3.30 -13 2 0 2.40 1.70 -14 -2 0 26.10 3.10 14 -2 0 23.10 3.10 -14 2 0 26.90 3.80 15 -2 0 61.79 4.60 -15 -2 0 57.69 4.30 -15 -2 0 66.39 4.80 -15 2 0 60.59 5.50 -16 -2 0 123.19 5.50 16 -2 0 124.69 5.40 -16 -2 0 118.49 5.80 -16 2 0 113.09 6.50 -17 -2 0 2.70 3.20 17 -2 0 2.00 3.20 -17 -2 0 6.20 3.50 -17 2 0 -2.90 4.20 -18 -2 0 25.10 3.70 -18 -2 0 23.10 3.80 -18 2 0 30.30 5.00 -19 -2 0 3.40 3.60 -19 -2 0 6.70 3.70 -19 2 0 7.60 4.60 -20 -2 0 135.19 7.10 -20 -2 0 135.79 6.50 -20 2 0 132.69 8.70 -21 -2 0 149.49 7.50 -21 -2 0 163.58 7.40 -21 2 0 162.48 9.50 -22 -2 0 1.20 4.10 -22 -2 0 4.20 4.60 -22 2 0 0.30 5.40 -23 -2 0 16.20 5.10 -23 -2 0 8.50 4.20 -23 2 0 12.10 5.80 -24 -2 0 27.80 5.40 -24 2 0 26.10 6.50 -25 -2 0 11.10 5.70 -25 2 0 6.20 6.80 -26 -2 0 22.00 6.50 -26 2 0 18.50 6.50 -27 -2 0 15.50 6.70 0 3 0 1.10 2.20 -1 3 0 48.70 3.60 1 3 0 47.70 3.50 2 3 0 16.30 2.10 -2 3 0 18.70 2.50 3 3 0 94.69 3.60 -3 3 0 92.09 4.40 -4 -3 0 86.69 3.80 4 3 0 86.99 3.30 -4 3 0 88.29 4.50 -5 -3 0 21.30 2.40 5 3 0 18.30 1.80 -5 3 0 18.20 2.80 -6 -3 0 21.90 2.40 -6 3 0 19.00 2.90 6 3 0 16.70 1.70 -7 -3 0 15.50 2.40 -7 3 0 15.10 2.90 -7 3 0 14.20 3.20 7 3 0 11.70 1.50 -8 -3 0 540.25 11.60 8 3 0 540.15 10.80 -8 3 0 531.35 12.60 9 -3 0 109.39 5.00 -9 -3 0 100.99 4.20 -9 3 0 102.29 5.40 10 -3 0 258.47 7.30 -10 -3 0 264.77 6.70 -10 3 0 262.97 8.10 11 -3 0 81.99 4.90 -11 -3 0 85.09 4.10 -11 3 0 81.49 5.40 12 -3 0 99.39 5.50 -12 -3 0 94.99 4.50 -12 3 0 88.69 6.10 13 -3 0 7.10 3.00 -13 -3 0 8.40 2.70 -13 3 0 6.70 3.70 -14 -3 0 55.49 4.10 14 -3 0 58.59 5.30 -14 3 0 56.29 5.70 -15 -3 0 961.30 19.90 15 -3 0 921.31 19.90 -15 3 0 895.81 20.80 -16 -3 0 94.89 5.90 16 -3 0 83.29 5.50 -16 -3 0 84.19 5.30 -16 3 0 91.59 6.80 -17 -3 0 3.60 3.70 17 -3 0 0.80 3.40 -17 -3 0 2.80 3.70 -17 3 0 2.90 4.40 18 -3 0 12.80 3.80 -18 -3 0 11.90 4.10 -18 -3 0 11.50 3.80 -18 3 0 15.50 5.00 19 -3 0 0.00 3.80 -19 -3 0 6.80 4.00 -19 -3 0 2.80 4.10 -19 3 0 2.10 4.90 -20 -3 0 238.68 8.50 -20 -3 0 241.48 8.70 -20 3 0 227.58 10.50 -21 -3 0 66.99 6.30 -21 -3 0 60.39 5.40 -21 3 0 79.39 7.10 -22 -3 0 7.60 4.60 -22 -3 0 15.30 4.90 -22 3 0 14.60 6.30 -23 -3 0 39.50 5.40 -23 -3 0 44.60 5.70 -23 3 0 45.80 6.90 -24 -3 0 6.90 4.60 -24 -3 0 7.50 4.80 -24 3 0 14.90 6.50 -25 -3 0 13.80 5.90 -25 -3 0 -3.50 5.30 -25 3 0 11.80 6.70 -26 -3 0 12.00 5.90 -26 3 0 0.40 7.00 0 4 0 1238.38 25.10 1 4 0 1.80 2.40 -1 4 0 4.20 2.70 -2 4 0 24.90 3.20 2 4 0 16.90 2.50 -3 4 0 5.00 2.90 3 4 0 1.20 2.20 -4 4 0 88.19 5.00 4 4 0 79.89 3.80 -5 -4 0 155.68 5.20 5 4 0 152.68 4.70 -5 4 0 157.98 6.00 -6 -4 0 144.59 4.80 -6 4 0 142.19 5.70 6 4 0 134.89 4.30 -7 -4 0 115.19 4.50 7 4 0 110.39 3.70 -8 -4 0 8.60 2.50 8 4 0 6.90 1.70 9 -4 0 154.48 6.20 -9 -4 0 145.79 5.00 10 -4 0 20.80 3.70 -10 -4 0 18.90 3.00 -10 4 0 25.60 4.10 -11 -4 0 3.00 2.80 11 -4 0 -1.50 3.40 -11 4 0 6.50 3.90 -12 -4 0 24.90 3.20 12 -4 0 27.30 4.00 -12 4 0 30.90 4.70 13 -4 0 4.10 3.60 -13 -4 0 4.80 2.90 -13 4 0 9.70 4.30 -14 -4 0 3.60 3.30 14 -4 0 4.60 3.60 -14 4 0 6.00 4.50 15 -4 0 71.69 6.40 -15 -4 0 61.09 5.10 -15 4 0 63.69 5.80 -16 -4 0 27.50 3.90 16 -4 0 28.20 4.40 -16 4 0 27.20 5.10 17 -4 0 9.30 4.10 -17 -4 0 9.20 3.90 -17 -4 0 9.10 4.30 -17 4 0 4.70 5.00 18 -4 0 125.19 7.30 -18 -4 0 109.39 6.40 -18 -4 0 120.59 7.20 -18 4 0 108.49 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5.10 4 -3 -57 29.40 5.30 4 3 -57 29.50 5.70 3 -3 -57 30.00 5.10 3 3 -57 36.50 5.90 2 -3 -57 54.09 5.70 2 3 -57 49.80 6.00 1 -3 -57 8.40 4.70 1 3 -57 4.80 5.20 0 -3 -57 5.40 4.70 0 3 -57 3.80 5.20 -1 -3 -57 29.00 5.00 -1 3 -57 26.40 6.30 -2 3 -57 22.50 6.60 5 -4 -57 1.40 4.90 4 -4 -57 32.00 5.60 3 -4 -57 2.60 4.80 2 -4 -57 55.39 5.90 1 -4 -57 31.50 5.20 10 0 -58 59.19 6.20 9 0 -58 4.70 4.90 8 0 -58 96.39 7.90 7 0 -58 6.90 4.60 6 0 -58 113.69 9.10 5 0 -58 -0.30 5.10 4 0 -58 39.00 6.00 3 0 -58 5.20 4.70 2 0 -58 8.60 4.70 1 0 -58 4.20 4.50 0 0 -58 14.50 4.70 -1 0 -58 5.20 4.90 -2 0 -58 56.79 6.00 -3 0 -58 8.20 5.30 -4 0 -58 86.79 7.90 -5 0 -58 5.60 4.80 10 -1 -58 6.90 5.10 10 1 -58 4.70 5.20 9 -1 -58 0.10 4.50 9 1 -58 6.10 5.30 8 -1 -58 4.80 5.00 8 1 -58 2.20 4.80 7 -1 -58 43.70 5.70 7 1 -58 42.70 6.00 6 -1 -58 86.39 7.00 6 1 -58 88.79 7.20 5 -1 -58 2.60 4.80 5 1 -58 4.90 4.70 4 -1 -58 115.19 8.70 4 1 -58 101.79 8.40 3 -1 -58 234.08 10.50 3 1 -58 221.98 10.10 2 -1 -58 64.79 6.10 2 1 -58 72.99 6.10 1 -1 -58 15.50 4.80 1 1 -58 16.30 5.30 0 -1 -58 34.30 5.60 0 1 -58 33.80 5.70 -1 -1 -58 7.20 4.30 -1 1 -58 6.20 5.20 -2 -1 -58 2.20 4.80 -2 1 -58 3.50 4.80 -3 -1 -58 11.00 5.30 -3 1 -58 3.50 5.40 -4 -1 -58 74.89 7.00 -4 1 -58 66.29 6.30 -5 1 -58 7.50 5.20 -6 1 -58 12.00 5.50 8 -2 -58 67.29 6.10 8 2 -58 71.89 6.50 7 -2 -58 -2.70 4.30 7 2 -58 6.30 5.50 6 -2 -58 54.59 6.20 6 2 -58 48.20 5.90 5 -2 -58 32.80 5.50 5 2 -58 38.90 5.80 4 -2 -58 7.70 4.30 4 2 -58 5.90 5.70 3 -2 -58 0.20 4.40 3 2 -58 5.70 5.30 2 -2 -58 7.70 4.60 2 2 -58 9.50 5.70 1 -2 -58 12.30 5.20 1 2 -58 8.20 5.30 0 -2 -58 19.10 4.50 0 2 -58 20.70 5.60 -1 -2 -58 32.30 5.30 -1 2 -58 38.20 5.70 -2 -2 -58 12.80 5.00 -2 2 -58 15.50 5.70 -3 2 -58 2.70 5.20 -4 2 -58 20.40 6.00 -5 2 -58 10.10 5.80 6 -3 -58 40.20 6.50 5 -3 -58 0.80 4.70 4 -3 -58 50.89 5.20 3 -3 -58 180.38 9.20 2 -3 -58 4.20 4.80 1 -3 -58 51.29 5.80 0 -3 -58 2.40 4.90 -1 -3 -58 15.80 5.10 8 0 -59 6.70 4.90 7 0 -59 11.00 5.20 6 0 -59 6.60 5.50 5 0 -59 18.20 5.50 4 0 -59 -0.50 4.90 3 0 -59 3.10 5.30 2 0 -59 7.60 5.20 1 0 -59 124.69 9.00 0 0 -59 7.20 5.10 -1 0 -59 57.69 6.30 -2 0 -59 10.80 5.40 -3 0 -59 23.80 5.50 -4 0 -59 13.60 5.00 -5 0 -59 129.39 10.10 8 -1 -59 8.30 4.80 8 1 -59 6.70 6.10 7 -1 -59 1.60 5.00 7 1 -59 6.00 5.10 6 -1 -59 29.40 5.60 6 1 -59 31.70 5.80 5 -1 -59 68.89 6.40 5 1 -59 85.59 7.90 4 -1 -59 17.50 5.70 4 1 -59 20.20 5.10 3 -1 -59 8.60 4.90 3 1 -59 17.00 5.30 2 -1 -59 66.89 6.60 2 1 -59 71.89 6.80 1 -1 -59 25.40 5.80 1 1 -59 23.30 6.10 0 -1 -59 13.60 4.90 0 1 -59 12.90 5.80 -1 -1 -59 0.70 5.00 -1 1 -59 6.80 5.00 -2 -1 -59 25.10 5.20 -2 1 -59 31.50 5.80 -3 -1 -59 11.10 4.90 -3 1 -59 6.60 5.30 -4 1 -59 13.00 5.20 -5 1 -59 6.10 5.50 6 -2 -59 55.59 6.40 5 -2 -59 -0.50 5.00 5 2 -59 7.20 6.40 4 -2 -59 1.00 4.50 4 2 -59 2.10 5.50 3 -2 -59 15.30 5.40 3 2 -59 15.80 5.70 2 -2 -59 68.79 6.30 2 2 -59 69.29 6.60 1 -2 -59 87.89 6.80 1 2 -59 109.09 8.50 0 -2 -59 13.80 5.00 0 2 -59 14.90 5.60 -1 -2 -59 6.90 5.10 -1 2 -59 9.70 5.90 -2 -2 -59 18.00 4.90 -2 2 -59 18.60 6.70 4 -3 -59 3.50 5.60 3 -3 -59 9.50 5.10 2 -3 -59 6.10 4.90 1 -3 -59 52.49 6.00 0 -3 -59 8.70 4.90 6 0 -60 33.70 6.10 5 0 -60 3.70 4.80 4 0 -60 9.90 5.10 3 0 -60 4.80 4.80 2 0 -60 1.70 5.00 1 0 -60 2.60 4.70 0 0 -60 101.29 8.20 -1 0 -60 8.40 5.30 -2 0 -60 183.18 10.50 -3 0 -60 13.70 5.20 -4 0 -60 160.08 9.90 6 -1 -60 2.20 6.10 5 -1 -60 66.89 6.90 5 1 -60 69.29 8.10 4 -1 -60 31.40 5.70 4 1 -60 34.20 6.10 3 -1 -60 4.20 5.20 3 1 -60 8.80 5.50 2 -1 -60 5.70 4.80 2 1 -60 9.50 5.80 1 -1 -60 11.80 4.60 1 1 -60 13.10 5.30 0 -1 -60 0.00 5.00 0 1 -60 3.10 5.60 -1 -1 -60 4.10 5.00 -1 1 -60 9.80 5.70 -2 -1 -60 31.60 5.80 -2 1 -60 30.50 5.60 -3 -1 -60 99.99 8.90 -3 1 -60 98.29 8.30 4 -2 -60 21.00 5.60 3 -2 -60 7.40 5.20 2 -2 -60 147.49 8.20 1 -2 -60 -3.30 5.00 0 -2 -60 13.40 4.60 -1 -2 -60 2.70 5.00 3 0 -61 233.08 12.70 2 0 -61 2.90 5.90 1 0 -61 27.30 6.00 0 0 -61 1.10 4.90 -1 0 -61 71.09 6.80 -2 0 -61 9.80 5.70 3 -1 -61 16.10 6.40 2 -1 -61 16.60 5.20 1 -1 -61 -1.40 4.80 0 -1 -61 5.40 5.00 -1 -1 -61 70.79 6.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 53411 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 S10 S 0.52775(3) 0.57366(8) 0.70610(2) 0.01577(12) Uani 1 1 d . . . . . S9 S 0.63605(3) 0.58809(8) 0.76180(2) 0.01782(13) Uani 1 1 d . . . . . S4 S 0.36583(3) 0.39748(8) 0.66394(2) 0.01692(13) Uani 1 1 d . . . . . S2 S 0.04827(3) 0.25011(8) 0.63502(2) 0.01781(13) Uani 1 1 d . . . . . S1 S 0.02397(3) 0.34675(8) 0.70002(2) 0.02003(13) Uani 1 1 d . . . . . S3 S 0.35740(3) 0.36176(8) 0.73270(2) 0.01888(13) Uani 1 1 d . . . . . S8 S 0.06254(3) 0.76317(8) 0.48436(2) 0.01928(13) Uani 1 1 d . . . . . S12 S 0.69611(3) 0.68097(8) 0.61376(2) 0.01826(13) Uani 1 1 d . . . . . S7 S 0.07047(3) 0.83235(8) 0.41610(2) 0.02020(13) Uani 1 1 d . . . . . S11 S 0.83112(3) 0.61758(8) 0.65400(2) 0.02068(13) Uani 1 1 d . . . . . S6 S 0.38319(3) 0.93549(8) 0.52077(2) 0.02145(14) Uani 1 1 d . . . . . S5 S 0.41318(3) 0.87658(10) 0.45542(2) 0.02901(16) Uani 1 1 d . . . . . C73 C 0.60005(10) 0.6862(3) 0.70481(5) 0.0137(5) Uani 1 1 d . . . . . C71 C 0.60235(11) 0.3921(3) 0.74900(5) 0.0154(5) Uani 1 1 d . . . . . C72 C 0.64711(11) 0.6921(3) 0.72899(5) 0.0146(5) Uani 1 1 d . . . . . C11 C 0.16445(11) 0.4124(3) 0.61430(5) 0.0147(5) Uani 1 1 d . . . . . C93 C 0.70071(11) 0.5525(3) 0.64527(5) 0.0156(5) Uani 1 1 d . . . . . C58 C 0.12563(11) 0.9257(3) 0.44340(5) 0.0155(5) Uani 1 1 d . . . . . C70 C 0.55421(10) 0.3872(3) 0.72534(5) 0.0141(5) Uani 1 1 d . . . . . C92 C 0.75895(11) 0.5264(3) 0.66271(5) 0.0159(5) Uani 1 1 d . . . . . C74 C 0.60831(11) 0.7811(3) 0.67997(5) 0.0141(5) Uani 1 1 d . . . . . C78 C 0.55892(10) 0.7861(3) 0.65358(5) 0.0144(5) Uani 1 1 d . . . . . C54 C 0.16657(11) 0.9755(3) 0.49379(5) 0.0145(5) Uani 1 1 d . . . . . C8 C 0.15541(10) 0.4491(3) 0.64524(4) 0.0136(5) Uani 1 1 d . . . . . C75 C 0.66169(11) 0.8870(3) 0.68080(5) 0.0169(5) Uani 1 1 d . . . . . H H 0.665834 0.959160 0.664768 0.020 Uiso 1 1 calc R . . . . C7 C 0.10206(11) 0.3834(3) 0.65694(5) 0.0143(5) Uani 1 1 d . . . . . C25 C 0.30101(11) 0.2602(3) 0.70671(5) 0.0157(5) Uani 1 1 d . . . . . C21 C 0.25813(10) 0.1976(3) 0.65690(4) 0.0132(5) Uani 1 1 d . . . . . C55 C 0.21186(11) 1.0855(3) 0.48471(5) 0.0179(5) Uani 1 1 d . . . . . HA H 0.241573 1.140582 0.498791 0.021 Uiso 1 1 calc R . . . . C59 C 0.12240(10) 0.8967(3) 0.47289(5) 0.0158(5) Uani 1 1 d . . . . . C94 C 0.74744(11) 0.8518(3) 0.62587(5) 0.0174(5) Uani 1 1 d . . . . . C87 C 0.54504(10) 0.6472(3) 0.63373(5) 0.0147(5) Uani 1 1 d . . . . . C9 C 0.19674(11) 0.5577(3) 0.66222(5) 0.0160(5) Uani 1 1 d . . . . . H9 H 0.232480 0.604542 0.654379 0.019 Uiso 1 1 calc R . . . . C00Y C 0.03324(10) 0.0917(3) 0.66014(5) 0.0163(5) Uani 1 1 d . . . . . C19 C 0.26174(11) 0.2185(3) 0.62498(5) 0.0138(5) Uani 1 1 d . . . . . C15 C 0.22407(11) 0.3129(3) 0.57556(5) 0.0164(5) Uani 1 1 d . . . . . C20 C 0.21654(11) 0.3144(3) 0.60593(5) 0.0146(5) Uani 1 1 d . . . . . C26 C 0.30419(10) 0.2773(3) 0.67692(5) 0.0141(5) Uani 1 1 d . . . . . C013 C 0.02400(11) 0.1321(3) 0.68861(5) 0.0180(5) Uani 1 1 d . . . . . C6 C 0.09232(11) 0.4243(3) 0.68539(5) 0.0160(5) Uani 1 1 d . . . . . C57 C 0.17179(11) 1.0347(3) 0.43486(5) 0.0180(5) Uani 1 1 d . . . . . HB H 0.174112 1.053246 0.414823 0.022 Uiso 1 1 calc R . . . . C88 C 0.64519(11) 0.4687(3) 0.65180(5) 0.0152(5) Uani 1 1 d . . . . . C27 C 0.36828(10) 0.5767(3) 0.68669(5) 0.0149(5) Uani 1 1 d . . . . . C53 C 0.16203(11) 0.9483(3) 0.52535(5) 0.0164(5) Uani 1 1 d . . . . . C14 C 0.17861(12) 0.3947(3) 0.55520(5) 0.0193(5) Uani 1 1 d . . . . . H14 H 0.183796 0.391083 0.535198 0.023 Uiso 1 1 calc R . . . . C89 C 0.65103(11) 0.3511(3) 0.67426(5) 0.0170(5) Uani 1 1 d . . . . . HC H 0.614643 0.286380 0.677740 0.020 Uiso 1 1 calc R . . . . C56 C 0.21441(11) 1.1163(3) 0.45553(5) 0.0191(5) Uani 1 1 d . . . . . HD H 0.245244 1.192984 0.449710 0.023 Uiso 1 1 calc R . . . . C31 C 0.37228(11) 0.7085(3) 0.73381(5) 0.0188(5) Uani 1 1 d . . . . . H31 H 0.368953 0.700688 0.753962 0.023 Uiso 1 1 calc R . . . . C95 C 0.72959(12) 1.0162(3) 0.61699(5) 0.0212(5) Uani 1 1 d . . . . . HE H 0.689569 1.035265 0.605472 0.025 Uiso 1 1 calc R . . . . C69 C 0.52455(11) 0.2329(3) 0.71718(5) 0.0176(5) Uani 1 1 d . . . . . HF H 0.491693 0.228942 0.701150 0.021 Uiso 1 1 calc R . . . . C99 C 0.80563(11) 0.8250(3) 0.64331(5) 0.0175(5) Uani 1 1 d . . . . . C77 C 0.70222(11) 0.7899(3) 0.72840(5) 0.0169(5) Uani 1 1 d . . . . . HG H 0.735160 0.788076 0.744412 0.020 Uiso 1 1 calc R . . . . C86 C 0.58154(11) 0.4934(3) 0.63367(5) 0.0153(5) Uani 1 1 d . . . . . C41 C 0.27569(11) 0.7391(3) 0.50535(5) 0.0167(5) Uani 1 1 d . . . . . C22 C 0.21254(11) 0.0933(3) 0.66705(5) 0.0162(5) Uani 1 1 d . . . . . H22 H 0.182425 0.035091 0.653590 0.019 Uiso 1 1 calc R . . . . C10 C 0.18689(11) 0.5993(3) 0.69048(5) 0.0191(5) Uani 1 1 d . . . . . H10 H 0.215550 0.673938 0.701751 0.023 Uiso 1 1 calc R . . . . C45 C 0.26211(11) 0.7622(3) 0.53606(5) 0.0164(5) Uani 1 1 d . . . . . C90 C 0.70886(11) 0.3263(3) 0.69173(5) 0.0188(5) Uani 1 1 d . . . . . HH H 0.711562 0.247689 0.707332 0.023 Uiso 1 1 calc R . . . . C24 C 0.25358(11) 0.1596(3) 0.71650(5) 0.0175(5) Uani 1 1 d . . . . . H24 H 0.250850 0.150341 0.736691 0.021 Uiso 1 1 calc R . . . . C80 C 0.47630(11) 0.9575(3) 0.62583(5) 0.0191(5) Uani 1 1 d . . . . . HI H 0.455549 1.064199 0.622624 0.023 Uiso 1 1 calc R . . . . C76 C 0.70879(11) 0.8892(3) 0.70451(5) 0.0182(5) Uani 1 1 d . . . . . HJ H 0.745587 0.958964 0.704316 0.022 Uiso 1 1 calc R . . . . C13 C 0.12748(11) 0.4786(3) 0.56368(5) 0.0194(5) Uani 1 1 d . . . . . H13 H 0.096339 0.529397 0.549700 0.023 Uiso 1 1 calc R . . . . C32 C 0.36560(10) 0.5632(3) 0.71649(5) 0.0169(5) Uani 1 1 d . . . . . C79 C 0.52557(11) 0.9368(3) 0.64900(5) 0.0180(5) Uani 1 1 d . . . . . HK H 0.536236 1.028987 0.661875 0.022 Uiso 1 1 calc R . . . . C66 C 0.62132(11) 0.2421(3) 0.76384(5) 0.0187(5) Uani 1 1 d . . . . . HL H 0.654943 0.244358 0.779562 0.022 Uiso 1 1 calc R . . . . C91 C 0.76244(11) 0.4163(3) 0.68635(5) 0.0186(5) Uani 1 1 d . . . . . HM H 0.801684 0.403174 0.698746 0.022 Uiso 1 1 calc R . . . . C23 C 0.21035(11) 0.0730(3) 0.69670(5) 0.0179(5) Uani 1 1 d . . . . . H23 H 0.179331 -0.000032 0.703347 0.021 Uiso 1 1 calc R . . . . C28 C 0.37742(11) 0.7360(3) 0.67450(5) 0.0183(5) Uani 1 1 d . . . . . H28 H 0.377677 0.746140 0.654146 0.022 Uiso 1 1 calc R . . . . C12 C 0.12144(11) 0.4891(3) 0.59354(5) 0.0178(5) Uani 1 1 d . . . . . H12 H 0.086568 0.550954 0.599483 0.021 Uiso 1 1 calc R . . . . C82 C 0.49123(11) 0.6657(3) 0.61177(5) 0.0167(5) Uani 1 1 d . . . . . C40 C 0.33049(11) 0.8131(3) 0.49610(5) 0.0179(5) Uani 1 1 d . . . . . C46 C 0.30320(12) 0.6791(3) 0.55684(5) 0.0203(5) Uani 1 1 d . . . . . HN H 0.338211 0.617466 0.550970 0.024 Uiso 1 1 calc R . . . . C85 C 0.55998(11) 0.3628(3) 0.61529(5) 0.0195(5) Uani 1 1 d . . . . . HO H 0.583776 0.260016 0.616021 0.023 Uiso 1 1 calc R . . . . C4 C 0.02919(11) -0.0769(3) 0.65082(5) 0.0194(5) Uani 1 1 d . . . . . H4 H 0.035972 -0.104571 0.631542 0.023 Uiso 1 1 calc R . . . . C5 C 0.13482(11) 0.5307(3) 0.70198(5) 0.0185(5) Uani 1 1 d . . . . . H5 H 0.128238 0.556843 0.721339 0.022 Uiso 1 1 calc R . . . . C024 C 0.20832(11) 0.8548(3) 0.54445(5) 0.0166(5) Uani 1 1 d . . . . . C47 C 0.29523(12) 0.6820(3) 0.58652(5) 0.0228(6) Uani 1 1 d . . . . . HP H 0.324714 0.624875 0.600418 0.027 Uiso 1 1 calc R . . . . C67 C 0.59102(11) 0.0901(3) 0.75559(5) 0.0201(5) Uani 1 1 d . . . . . HQ H 0.603334 -0.011241 0.765899 0.024 Uiso 1 1 calc R . . . . C49 C 0.19996(11) 0.8525(3) 0.57462(5) 0.0186(5) Uani 1 1 d . . . . . C97 C 0.82774(13) 1.1247(3) 0.64244(5) 0.0244(6) Uani 1 1 d . . . . . HR H 0.855387 1.217792 0.647904 0.029 Uiso 1 1 calc R . . . . C16 C 0.27747(11) 0.2298(3) 0.56613(5) 0.0195(5) Uani 1 1 d . . . . . H16 H 0.282771 0.232471 0.546136 0.023 Uiso 1 1 calc R . . . . C29 C 0.38609(11) 0.8785(3) 0.69191(5) 0.0208(5) Uani 1 1 d . . . . . H29 H 0.393601 0.985904 0.683670 0.025 Uiso 1 1 calc R . . . . C81 C 0.45843(11) 0.8238(3) 0.60799(5) 0.0194(5) Uani 1 1 d . . . . . HS H 0.423776 0.836222 0.592897 0.023 Uiso 1 1 calc R . . . . C61 C 0.06017(11) 0.5953(3) 0.45903(5) 0.0192(5) Uani 1 1 d . . . . . C17 C 0.32127(12) 0.1463(3) 0.58499(5) 0.0199(5) Uani 1 1 d . . . . . H17 H 0.357540 0.094257 0.578389 0.024 Uiso 1 1 calc R . . . . C48 C 0.24484(12) 0.7677(3) 0.59487(5) 0.0227(6) Uani 1 1 d . . . . . HT H 0.239505 0.770956 0.614861 0.027 Uiso 1 1 calc R . . . . C84 C 0.50377(12) 0.3767(3) 0.59544(5) 0.0216(5) Uani 1 1 d . . . . . HU H 0.488631 0.282791 0.583705 0.026 Uiso 1 1 calc R . . . . C68 C 0.54269(11) 0.0859(3) 0.73226(5) 0.0201(5) Uani 1 1 d . . . . . HV H 0.522022 -0.018307 0.726658 0.024 Uiso 1 1 calc R . . . . C18 C 0.31216(11) 0.1380(3) 0.61451(5) 0.0193(5) Uani 1 1 d . . . . . H18 H 0.341667 0.074929 0.627536 0.023 Uiso 1 1 calc R . . . . C50 C 0.14551(12) 0.9325(3) 0.58411(5) 0.0211(5) Uani 1 1 d . . . . . HW H 0.140237 0.929020 0.604107 0.025 Uiso 1 1 calc R . . . . C42 C 0.23745(12) 0.6333(3) 0.48617(5) 0.0203(5) Uani 1 1 d . . . . . HX H 0.201204 0.578987 0.492367 0.024 Uiso 1 1 calc R . . . . C96 C 0.77019(12) 1.1519(3) 0.62496(5) 0.0239(6) Uani 1 1 d . . . . . HY H 0.758519 1.263224 0.618438 0.029 Uiso 1 1 calc R . . . . C52 C 0.11015(11) 1.0215(3) 0.53565(5) 0.0199(5) Uani 1 1 d . . . . . HZ H 0.079316 1.079423 0.522474 0.024 Uiso 1 1 calc R . . . . C1 C 0.01314(11) 0.0029(3) 0.70794(5) 0.0218(5) Uani 1 1 d . . . . . H1 H 0.009288 0.028754 0.727615 0.026 Uiso 1 1 calc R . . . . C51 C 0.10112(12) 1.0134(3) 0.56534(5) 0.0234(6) Uani 1 1 d . . . . . H0AA H 0.064555 1.063895 0.571941 0.028 Uiso 1 1 calc R . . . . C98 C 0.84527(12) 0.9626(3) 0.65201(5) 0.0214(5) Uani 1 1 d . . . . . H1AA H 0.884177 0.945186 0.664469 0.026 Uiso 1 1 calc R . . . . C30 C 0.38371(11) 0.8636(3) 0.72163(5) 0.0217(5) Uani 1 1 d . . . . . H30 H 0.390035 0.961178 0.733653 0.026 Uiso 1 1 calc R . . . . C43 C 0.25181(12) 0.6067(3) 0.45809(5) 0.0236(6) Uani 1 1 d . . . . . H2AA H 0.225394 0.534557 0.445269 0.028 Uiso 1 1 calc R . . . . C3 C 0.01526(11) -0.2038(3) 0.66973(6) 0.0247(6) Uani 1 1 d . . . . . H3 H 0.010675 -0.317938 0.663226 0.030 Uiso 1 1 calc R . . . . C62 C 0.05154(11) 0.4301(3) 0.46888(6) 0.0236(6) Uani 1 1 d . . . . . H3AA H 0.050448 0.409822 0.488967 0.028 Uiso 1 1 calc R . . . . C38 C 0.40096(11) 1.1081(3) 0.49877(5) 0.0214(5) Uani 1 1 d . . . . . C39 C 0.34411(12) 0.7869(3) 0.46762(5) 0.0209(5) Uani 1 1 d . . . . . C44 C 0.30440(12) 0.6849(3) 0.44887(5) 0.0246(6) Uani 1 1 d . . . . . H4AA H 0.313394 0.668750 0.429529 0.030 Uiso 1 1 calc R . . . . C60 C 0.06417(11) 0.6244(3) 0.42961(5) 0.0198(5) Uani 1 1 d . . . . . C83 C 0.47134(11) 0.5274(3) 0.59330(5) 0.0205(5) Uani 1 1 d . . . . . H5AA H 0.434781 0.539583 0.579177 0.025 Uiso 1 1 calc R . . . . C2 C 0.00802(12) -0.1632(4) 0.69826(6) 0.0263(6) Uani 1 1 d . . . . . H2 H -0.000565 -0.250794 0.711283 0.032 Uiso 1 1 calc R . . . . C65 C 0.06106(12) 0.4864(3) 0.41055(6) 0.0253(6) Uani 1 1 d . . . . . H6AA H 0.066452 0.503791 0.390776 0.030 Uiso 1 1 calc R . . . . C37 C 0.40392(12) 1.2715(3) 0.51061(6) 0.0255(6) Uani 1 1 d . . . . . H7AA H 0.394218 1.288755 0.529809 0.031 Uiso 1 1 calc R . . . . C63 C 0.04460(12) 0.2960(4) 0.44943(6) 0.0295(6) Uani 1 1 d . . . . . H8AA H 0.036069 0.185039 0.455953 0.035 Uiso 1 1 calc R . . . . C64 C 0.05015(12) 0.3247(4) 0.42040(6) 0.0293(6) Uani 1 1 d . . . . . H9AA H 0.046431 0.232295 0.407159 0.035 Uiso 1 1 calc R . . . . C33 C 0.41321(12) 1.0834(4) 0.47032(5) 0.0253(6) Uani 1 1 d . . . . . C36 C 0.42089(13) 1.4080(4) 0.49449(6) 0.0330(7) Uani 1 1 d . . . . . H0BA H 0.424321 1.518355 0.502796 0.040 Uiso 1 1 calc R . . . . C34 C 0.42837(13) 1.2225(4) 0.45385(6) 0.0321(7) Uani 1 1 d . . . . . H1BA H 0.435544 1.206849 0.434245 0.038 Uiso 1 1 calc R . . . . C35 C 0.43295(13) 1.3827(4) 0.46597(6) 0.0360(7) Uani 1 1 d . . . . . H2BA H 0.444385 1.476341 0.454810 0.043 Uiso 1 1 calc R . . . . 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 S10 0.0133(3) 0.0164(3) 0.0173(3) 0.0024(2) 0.0009(2) -0.0002(2) S9 0.0222(3) 0.0174(3) 0.0132(3) -0.0004(2) -0.0002(2) -0.0020(2) S4 0.0201(3) 0.0185(3) 0.0127(3) -0.0019(2) 0.0043(2) -0.0039(2) S2 0.0215(3) 0.0184(3) 0.0128(3) 0.0027(2) -0.0004(2) -0.0054(2) S1 0.0211(3) 0.0221(3) 0.0182(3) 0.0009(2) 0.0074(2) 0.0033(3) S3 0.0218(3) 0.0229(3) 0.0110(3) 0.0025(2) -0.0013(2) -0.0009(3) S8 0.0209(3) 0.0185(3) 0.0195(3) -0.0029(2) 0.0064(2) -0.0047(3) S12 0.0198(3) 0.0204(3) 0.0143(3) 0.0031(2) 0.0009(2) -0.0013(2) S7 0.0220(3) 0.0220(3) 0.0155(3) -0.0007(2) -0.0019(2) -0.0012(3) S11 0.0155(3) 0.0201(3) 0.0264(3) 0.0011(3) 0.0025(2) 0.0027(2) S6 0.0241(3) 0.0235(4) 0.0167(3) 0.0014(2) 0.0023(2) -0.0041(3) S5 0.0299(4) 0.0343(4) 0.0257(3) -0.0012(3) 0.0146(3) 0.0045(3) C73 0.0133(11) 0.0124(12) 0.0157(11) -0.0031(9) 0.0033(9) 0.0018(9) C71 0.0159(11) 0.0147(12) 0.0165(11) 0.0002(9) 0.0055(9) 0.0008(9) C72 0.0173(12) 0.0113(12) 0.0152(11) -0.0017(9) 0.0023(9) 0.0013(9) C11 0.0183(12) 0.0125(12) 0.0134(10) 0.0010(9) 0.0016(9) -0.0044(9) C93 0.0202(12) 0.0135(12) 0.0134(11) -0.0015(9) 0.0033(9) 0.0017(10) C58 0.0167(11) 0.0148(12) 0.0147(11) -0.0009(9) 0.0011(9) 0.0027(9) C70 0.0121(11) 0.0160(12) 0.0151(11) 0.0017(9) 0.0053(9) 0.0013(9) C92 0.0188(12) 0.0128(12) 0.0160(11) -0.0033(9) 0.0014(9) 0.0032(9) C74 0.0165(11) 0.0104(12) 0.0156(11) -0.0029(9) 0.0027(9) 0.0023(9) C78 0.0141(11) 0.0151(12) 0.0147(11) 0.0032(9) 0.0046(9) 0.0011(9) C54 0.0165(11) 0.0126(12) 0.0145(11) 0.0009(9) 0.0025(9) 0.0029(9) C8 0.0174(11) 0.0103(12) 0.0126(10) 0.0031(9) 0.0004(9) 0.0022(9) C75 0.0201(12) 0.0144(12) 0.0176(11) 0.0008(9) 0.0072(9) 0.0005(10) C7 0.0171(11) 0.0099(11) 0.0156(11) 0.0024(9) 0.0012(9) 0.0007(9) C25 0.0170(12) 0.0152(12) 0.0145(11) 0.0007(9) 0.0001(9) 0.0038(10) C21 0.0156(11) 0.0114(12) 0.0124(10) 0.0015(9) 0.0009(9) 0.0036(9) C55 0.0177(12) 0.0158(13) 0.0193(12) -0.0009(10) -0.0008(9) -0.0001(10) C59 0.0141(11) 0.0161(12) 0.0174(11) 0.0008(9) 0.0024(9) 0.0022(9) C94 0.0210(12) 0.0179(13) 0.0151(11) 0.0007(9) 0.0087(9) 0.0015(10) C87 0.0141(11) 0.0165(12) 0.0140(11) 0.0015(9) 0.0036(9) -0.0017(9) C9 0.0180(12) 0.0106(12) 0.0187(11) 0.0016(9) -0.0001(9) -0.0003(9) C00Y 0.0124(11) 0.0172(13) 0.0194(11) 0.0039(10) 0.0019(9) 0.0001(9) C19 0.0186(12) 0.0105(12) 0.0121(10) -0.0013(8) 0.0009(9) -0.0037(9) C15 0.0214(12) 0.0139(12) 0.0140(11) 0.0001(9) 0.0029(9) -0.0059(10) C20 0.0174(11) 0.0136(12) 0.0124(10) -0.0003(9) 0.0007(9) -0.0055(9) C26 0.0146(11) 0.0142(12) 0.0138(10) 0.0019(9) 0.0033(9) 0.0030(9) C013 0.0127(11) 0.0214(14) 0.0204(12) 0.0045(10) 0.0040(9) 0.0010(10) C6 0.0171(12) 0.0150(12) 0.0156(11) 0.0018(9) 0.0011(9) 0.0045(10) C57 0.0202(12) 0.0183(13) 0.0162(11) 0.0019(9) 0.0051(9) 0.0034(10) C88 0.0205(12) 0.0120(12) 0.0132(10) -0.0033(9) 0.0030(9) 0.0030(9) C27 0.0104(11) 0.0190(13) 0.0149(11) -0.0009(9) -0.0003(8) -0.0001(9) C53 0.0191(12) 0.0150(12) 0.0150(11) -0.0030(9) 0.0024(9) -0.0055(10) C14 0.0301(13) 0.0179(13) 0.0091(10) 0.0016(9) -0.0001(9) -0.0080(11) C89 0.0236(12) 0.0123(12) 0.0160(11) -0.0032(9) 0.0059(9) 0.0011(10) C56 0.0187(12) 0.0163(13) 0.0231(12) 0.0012(10) 0.0058(10) -0.0009(10) C31 0.0172(12) 0.0255(14) 0.0139(11) -0.0024(10) 0.0022(9) 0.0012(10) C95 0.0259(13) 0.0238(14) 0.0149(11) 0.0016(10) 0.0063(10) 0.0038(11) C69 0.0161(12) 0.0197(13) 0.0175(11) -0.0031(10) 0.0046(9) -0.0018(10) C99 0.0168(12) 0.0190(13) 0.0176(11) -0.0002(10) 0.0059(9) 0.0001(10) C77 0.0146(11) 0.0163(13) 0.0187(11) -0.0052(9) -0.0020(9) 0.0010(9) C86 0.0171(12) 0.0155(12) 0.0134(10) 0.0007(9) 0.0033(9) -0.0025(10) C41 0.0209(12) 0.0152(12) 0.0136(11) 0.0000(9) 0.0005(9) 0.0032(10) C22 0.0174(12) 0.0129(12) 0.0178(11) -0.0003(9) 0.0000(9) 0.0000(10) C10 0.0240(13) 0.0135(13) 0.0182(11) -0.0025(10) -0.0040(10) 0.0003(10) C45 0.0201(12) 0.0132(12) 0.0154(11) 0.0005(9) 0.0012(9) -0.0053(10) C90 0.0298(14) 0.0113(12) 0.0151(11) 0.0004(9) 0.0018(10) 0.0030(10) C24 0.0195(12) 0.0191(13) 0.0142(11) 0.0037(9) 0.0035(9) 0.0028(10) C80 0.0164(12) 0.0171(13) 0.0242(12) 0.0062(10) 0.0046(10) 0.0030(10) C76 0.0161(12) 0.0150(13) 0.0238(12) -0.0059(10) 0.0035(9) -0.0019(10) C13 0.0225(13) 0.0171(13) 0.0165(11) 0.0061(10) -0.0051(10) -0.0047(10) C32 0.0129(11) 0.0224(14) 0.0148(11) 0.0010(10) -0.0006(9) 0.0003(10) C79 0.0200(12) 0.0149(13) 0.0195(11) 0.0006(10) 0.0043(9) -0.0004(10) C66 0.0149(12) 0.0212(13) 0.0202(12) 0.0032(10) 0.0032(9) 0.0027(10) C91 0.0209(12) 0.0167(13) 0.0174(11) -0.0028(10) -0.0009(9) 0.0054(10) C23 0.0186(12) 0.0167(13) 0.0189(11) 0.0056(10) 0.0047(9) 0.0008(10) C28 0.0171(12) 0.0229(14) 0.0146(11) 0.0014(10) 0.0010(9) 0.0002(10) C12 0.0182(12) 0.0163(13) 0.0185(11) 0.0020(9) 0.0007(9) -0.0011(10) C82 0.0152(11) 0.0217(13) 0.0133(11) 0.0029(9) 0.0023(9) -0.0009(10) C40 0.0200(12) 0.0165(13) 0.0167(11) 0.0001(9) 0.0007(9) 0.0043(10) C46 0.0209(13) 0.0179(13) 0.0218(12) 0.0033(10) 0.0013(10) -0.0026(10) C85 0.0241(13) 0.0150(13) 0.0197(12) -0.0013(10) 0.0044(10) 0.0011(10) C4 0.0151(12) 0.0199(13) 0.0229(12) 0.0021(10) 0.0018(9) 0.0029(10) C5 0.0241(13) 0.0176(13) 0.0134(11) -0.0013(9) 0.0011(9) 0.0065(10) C024 0.0221(12) 0.0127(12) 0.0151(11) -0.0004(9) 0.0027(9) -0.0064(10) C47 0.0253(13) 0.0214(14) 0.0197(12) 0.0068(10) -0.0047(10) -0.0089(11) C67 0.0217(13) 0.0155(13) 0.0245(12) 0.0038(10) 0.0082(10) 0.0046(10) C49 0.0234(13) 0.0159(13) 0.0163(11) -0.0003(9) 0.0018(9) -0.0081(10) C97 0.0325(15) 0.0202(14) 0.0223(12) -0.0062(11) 0.0099(11) -0.0070(11) C16 0.0282(13) 0.0192(13) 0.0123(11) -0.0052(9) 0.0072(10) -0.0070(11) C29 0.0194(12) 0.0192(13) 0.0233(12) 0.0022(10) 0.0007(10) 0.0019(10) C81 0.0174(12) 0.0232(14) 0.0171(11) 0.0045(10) 0.0007(9) 0.0000(10) C61 0.0141(11) 0.0180(13) 0.0251(12) -0.0036(10) 0.0005(9) -0.0008(10) C17 0.0231(13) 0.0203(14) 0.0171(11) -0.0043(10) 0.0058(10) -0.0029(10) C48 0.0324(14) 0.0229(14) 0.0126(11) 0.0010(10) 0.0022(10) -0.0130(12) C84 0.0242(13) 0.0213(14) 0.0188(12) -0.0072(10) 0.0010(10) -0.0061(11) C68 0.0195(12) 0.0152(13) 0.0270(13) -0.0022(10) 0.0082(10) -0.0023(10) C18 0.0222(12) 0.0186(13) 0.0169(11) -0.0022(10) 0.0022(9) -0.0002(10) C50 0.0314(14) 0.0193(13) 0.0143(11) -0.0055(10) 0.0093(10) -0.0100(11) C42 0.0213(13) 0.0174(13) 0.0216(12) 0.0007(10) -0.0005(10) 0.0022(10) C96 0.0358(15) 0.0161(13) 0.0216(12) -0.0010(10) 0.0111(11) 0.0030(11) C52 0.0197(12) 0.0195(13) 0.0203(12) -0.0029(10) 0.0026(10) -0.0007(10) C1 0.0180(12) 0.0278(15) 0.0205(12) 0.0084(11) 0.0060(10) 0.0034(11) C51 0.0264(14) 0.0230(14) 0.0225(12) -0.0093(11) 0.0102(11) -0.0067(11) C98 0.0218(13) 0.0227(14) 0.0203(12) -0.0034(10) 0.0052(10) -0.0015(11) C30 0.0207(13) 0.0232(14) 0.0213(12) -0.0053(10) 0.0029(10) -0.0001(11) C43 0.0296(14) 0.0196(14) 0.0190(12) -0.0051(10) -0.0065(10) 0.0047(11) C3 0.0188(13) 0.0182(14) 0.0371(15) 0.0055(11) 0.0035(11) 0.0000(10) C62 0.0194(13) 0.0213(14) 0.0299(14) 0.0016(11) 0.0019(10) 0.0006(11) C38 0.0162(12) 0.0251(14) 0.0234(12) 0.0042(11) 0.0044(10) 0.0005(11) C39 0.0234(13) 0.0202(14) 0.0194(12) 0.0010(10) 0.0036(10) 0.0062(11) C44 0.0329(15) 0.0244(15) 0.0161(12) -0.0017(10) 0.0014(10) 0.0105(12) C60 0.0164(12) 0.0191(13) 0.0226(12) -0.0015(10) -0.0023(10) 0.0001(10) C83 0.0169(12) 0.0269(15) 0.0167(11) -0.0002(10) -0.0015(9) -0.0026(11) C2 0.0195(13) 0.0256(15) 0.0353(15) 0.0165(12) 0.0088(11) 0.0028(11) C65 0.0238(13) 0.0267(15) 0.0241(13) -0.0070(11) -0.0027(11) 0.0046(11) C37 0.0211(13) 0.0272(15) 0.0293(14) 0.0036(11) 0.0074(11) -0.0020(11) C63 0.0276(15) 0.0190(15) 0.0402(16) 0.0008(12) -0.0027(12) 0.0014(11) C64 0.0268(14) 0.0202(15) 0.0385(16) -0.0125(12) -0.0050(12) 0.0056(12) C33 0.0209(13) 0.0301(16) 0.0263(13) 0.0041(11) 0.0086(10) 0.0041(11) C36 0.0284(15) 0.0242(16) 0.0475(17) 0.0051(13) 0.0091(13) -0.0002(12) C34 0.0288(15) 0.0397(19) 0.0303(15) 0.0113(13) 0.0138(12) 0.0042(13) C35 0.0316(16) 0.0334(18) 0.0453(17) 0.0175(14) 0.0145(13) 0.0037(13) 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' 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 C73 S10 C70 102.52(11) . . ? C71 S9 C72 101.83(11) . . ? C27 S4 C26 101.03(11) . . ? C00Y S2 C7 101.19(11) . . ? C013 S1 C6 100.55(11) . . ? C25 S3 C32 101.97(11) . . ? C61 S8 C59 101.84(11) . . ? C94 S12 C93 101.78(11) . . ? C60 S7 C58 101.71(11) . . ? C92 S11 C99 101.59(11) . . ? C38 S6 C40 101.79(12) . . ? C33 S5 C39 101.64(12) . . ? C72 C73 S10 120.84(17) . . ? C72 C73 C74 119.6(2) . . ? C74 C73 S10 119.42(17) . . ? C70 C71 S9 120.51(18) . . ? C70 C71 C66 119.8(2) . . ? C66 C71 S9 119.61(18) . . ? C73 C72 S9 121.24(17) . . ? C77 C72 S9 118.18(17) . . ? C77 C72 C73 120.4(2) . . ? C20 C11 C8 123.9(2) . . ? C12 C11 C8 115.8(2) . . ? C12 C11 C20 120.2(2) . . ? C92 C93 S12 121.08(18) . . ? C92 C93 C88 119.8(2) . . ? C88 C93 S12 119.09(17) . . ? C59 C58 S7 121.75(18) . . ? C57 C58 S7 118.07(17) . . ? C57 C58 C59 120.2(2) . . ? C71 C70 S10 121.57(18) . . ? C69 C70 S10 118.94(17) . . ? C69 C70 C71 119.4(2) . . ? C93 C92 S11 121.42(18) . . ? C91 C92 S11 118.12(18) . . ? C91 C92 C93 120.3(2) . . ? C73 C74 C78 122.7(2) . . ? C75 C74 C73 118.6(2) . . ? C75 C74 C78 118.5(2) . . ? C87 C78 C74 124.5(2) . . ? C79 C78 C74 115.6(2) . . ? C79 C78 C87 119.8(2) . . ? C55 C54 C59 119.0(2) . . ? C55 C54 C53 121.1(2) . . ? C59 C54 C53 119.8(2) . . ? C7 C8 C11 120.2(2) . . ? C9 C8 C11 121.1(2) . . ? C9 C8 C7 118.6(2) . . ? C74 C75 H 119.3 . . ? C76 C75 C74 121.4(2) . . ? C76 C75 H 119.3 . . ? C8 C7 S2 118.62(16) . . ? C6 C7 S2 121.40(17) . . ? C6 C7 C8 120.0(2) . . ? C26 C25 S3 121.21(18) . . ? C24 C25 S3 118.60(17) . . ? C24 C25 C26 120.2(2) . . ? C26 C21 C19 119.23(19) . . ? C22 C21 C19 121.5(2) . . ? C22 C21 C26 119.2(2) . . ? C54 C55 HA 119.4 . . ? C56 C55 C54 121.2(2) . . ? C56 C55 HA 119.4 . . ? C58 C59 S8 121.04(18) . . ? C58 C59 C54 119.8(2) . . ? C54 C59 S8 119.20(17) . . ? C95 C94 S12 118.74(19) . . ? C99 C94 S12 121.56(19) . . ? C99 C94 C95 119.7(2) . . ? C86 C87 C78 125.4(2) . . ? C82 C87 C78 117.2(2) . . ? C82 C87 C86 117.3(2) . . ? C8 C9 H9 119.3 . . ? C8 C9 C10 121.5(2) . . ? C10 C9 H9 119.3 . . ? C013 C00Y S2 121.50(19) . . ? C4 C00Y S2 118.46(18) . . ? C4 C00Y C013 120.0(2) . . ? C20 C19 C21 123.78(19) . . ? C18 C19 C21 115.8(2) . . ? C18 C19 C20 120.4(2) . . ? C14 C15 C20 120.3(2) . . ? C14 C15 C16 120.0(2) . . ? C16 C15 C20 119.8(2) . . ? C11 C20 C15 116.9(2) . . ? C19 C20 C11 125.97(19) . . ? C19 C20 C15 117.1(2) . . ? C25 C26 S4 121.10(18) . . ? C25 C26 C21 119.8(2) . . ? C21 C26 S4 119.11(16) . . ? C00Y C013 S1 120.40(18) . . ? C1 C013 S1 119.82(18) . . ? C1 C013 C00Y 119.8(2) . . ? C7 C6 S1 120.32(18) . . ? C5 C6 S1 119.44(17) . . ? C5 C6 C7 120.2(2) . . ? C58 C57 HB 119.9 . . ? C56 C57 C58 120.1(2) . . ? C56 C57 HB 119.9 . . ? C93 C88 C86 121.5(2) . . ? C89 C88 C93 118.6(2) . . ? C89 C88 C86 119.7(2) . . ? C32 C27 S4 122.14(19) . . ? C32 C27 C28 119.6(2) . . ? C28 C27 S4 118.09(17) . . ? C024 C53 C54 123.9(2) . . ? C52 C53 C54 115.7(2) . . ? C52 C53 C024 120.4(2) . . ? C15 C14 H14 119.3 . . ? C13 C14 C15 121.3(2) . . ? C13 C14 H14 119.3 . . ? C88 C89 HC 119.3 . . ? C90 C89 C88 121.4(2) . . ? C90 C89 HC 119.3 . . ? C55 C56 C57 119.7(2) . . ? C55 C56 HD 120.1 . . ? C57 C56 HD 120.1 . . ? C32 C31 H31 120.0 . . ? C30 C31 H31 120.0 . . ? C30 C31 C32 120.0(2) . . ? C94 C95 HE 119.9 . . ? C96 C95 C94 120.2(2) . . ? C96 C95 HE 119.9 . . ? C70 C69 HF 119.8 . . ? C68 C69 C70 120.4(2) . . ? C68 C69 HF 119.8 . . ? C94 C99 S11 120.95(19) . . ? C94 C99 C98 119.9(2) . . ? C98 C99 S11 119.13(18) . . ? C72 C77 HG 120.1 . . ? C76 C77 C72 119.8(2) . . ? C76 C77 HG 120.1 . . ? C87 C86 C88 123.2(2) . . ? C85 C86 C87 119.9(2) . . ? C85 C86 C88 116.8(2) . . ? C40 C41 C45 120.1(2) . . ? C42 C41 C45 121.0(2) . . ? C42 C41 C40 118.6(2) . . ? C21 C22 H22 119.5 . . ? C21 C22 C23 120.9(2) . . ? C23 C22 H22 119.5 . . ? C9 C10 H10 120.3 . . ? C5 C10 C9 119.3(2) . . ? C5 C10 H10 120.3 . . ? C46 C45 C41 115.5(2) . . ? C46 C45 C024 119.7(2) . . ? C024 C45 C41 124.7(2) . . ? C89 C90 HH 120.1 . . ? C91 C90 C89 119.8(2) . . ? C91 C90 HH 120.1 . . ? C25 C24 H24 120.1 . . ? C23 C24 C25 119.9(2) . . ? C23 C24 H24 120.1 . . ? C79 C80 HI 120.2 . . ? C81 C80 HI 120.2 . . ? C81 C80 C79 119.7(2) . . ? C75 C76 HJ 120.0 . . ? C77 C76 C75 119.9(2) . . ? C77 C76 HJ 120.0 . . ? C14 C13 H13 120.5 . . ? C14 C13 C12 119.0(2) . . ? C12 C13 H13 120.5 . . ? C27 C32 S3 120.49(19) . . ? C31 C32 S3 119.81(17) . . ? C31 C32 C27 119.6(2) . . ? C78 C79 C80 121.9(2) . . ? C78 C79 HK 119.1 . . ? C80 C79 HK 119.1 . . ? C71 C66 HL 120.0 . . ? C67 C66 C71 120.0(2) . . ? C67 C66 HL 120.0 . . ? C92 C91 HM 120.0 . . ? C90 C91 C92 120.0(2) . . ? C90 C91 HM 120.0 . . ? C22 C23 H23 120.1 . . ? C24 C23 C22 119.9(2) . . ? C24 C23 H23 120.1 . . ? C27 C28 H28 119.8 . . ? C29 C28 C27 120.4(2) . . ? C29 C28 H28 119.8 . . ? C11 C12 C13 122.1(2) . . ? C11 C12 H12 119.0 . . ? C13 C12 H12 119.0 . . ? C81 C82 C87 120.3(2) . . ? C83 C82 C87 119.9(2) . . ? C83 C82 C81 119.8(2) . . ? C41 C40 S6 119.74(17) . . ? C39 C40 S6 120.24(18) . . ? C39 C40 C41 120.0(2) . . ? C45 C46 HN 118.8 . . ? C45 C46 C47 122.4(2) . . ? C47 C46 HN 118.8 . . ? C86 C85 HO 119.0 . . ? C86 C85 C84 122.1(2) . . ? C84 C85 HO 119.0 . . ? C00Y C4 H4 120.1 . . ? C3 C4 C00Y 119.9(2) . . ? C3 C4 H4 120.1 . . ? C6 C5 C10 120.4(2) . . ? C6 C5 H5 119.8 . . ? C10 C5 H5 119.8 . . ? C53 C024 C45 125.9(2) . . ? C53 C024 C49 117.0(2) . . ? C49 C024 C45 117.1(2) . . ? C46 C47 HP 120.6 . . ? C48 C47 C46 118.9(2) . . ? C48 C47 HP 120.6 . . ? C66 C67 HQ 120.0 . . ? C66 C67 C68 120.1(2) . . ? C68 C67 HQ 120.0 . . ? C48 C49 C024 120.2(2) . . ? C48 C49 C50 119.8(2) . . ? C50 C49 C024 120.0(2) . . ? C96 C97 HR 119.8 . . ? C96 C97 C98 120.5(2) . . ? C98 C97 HR 119.8 . . ? C15 C16 H16 119.2 . . ? C17 C16 C15 121.6(2) . . ? C17 C16 H16 119.2 . . ? C28 C29 H29 120.2 . . ? C28 C29 C30 119.5(2) . . ? C30 C29 H29 120.2 . . ? C80 C81 C82 120.6(2) . . ? C80 C81 HS 119.7 . . ? C82 C81 HS 119.7 . . ? C62 C61 S8 118.19(19) . . ? C62 C61 C60 119.9(2) . . ? C60 C61 S8 121.85(19) . . ? C16 C17 H17 120.5 . . ? C16 C17 C18 119.1(2) . . ? C18 C17 H17 120.5 . . ? C47 C48 C49 121.7(2) . . ? C47 C48 HT 119.2 . . ? C49 C48 HT 119.2 . . ? C85 C84 HU 120.5 . . ? C83 C84 C85 119.0(2) . . ? C83 C84 HU 120.5 . . ? C69 C68 C67 120.2(2) . . ? C69 C68 HV 119.9 . . ? C67 C68 HV 119.9 . . ? C19 C18 C17 121.9(2) . . ? C19 C18 H18 119.1 . . ? C17 C18 H18 119.1 . . ? C49 C50 HW 119.2 . . ? C51 C50 C49 121.6(2) . . ? C51 C50 HW 119.2 . . ? C41 C42 HX 119.6 . . ? C43 C42 C41 120.8(2) . . ? C43 C42 HX 119.6 . . ? C95 C96 HY 120.0 . . ? C97 C96 C95 119.9(2) . . ? C97 C96 HY 120.0 . . ? C53 C52 HZ 119.0 . . ? C53 C52 C51 122.1(2) . . ? C51 C52 HZ 119.0 . . ? C013 C1 H1 120.2 . . ? C2 C1 C013 119.5(2) . . ? C2 C1 H1 120.2 . . ? C50 C51 C52 118.8(2) . . ? C50 C51 H0AA 120.6 . . ? C52 C51 H0AA 120.6 . . ? C99 C98 H1AA 120.1 . . ? C97 C98 C99 119.8(2) . . ? C97 C98 H1AA 120.1 . . ? C31 C30 C29 120.8(2) . . ? C31 C30 H30 119.6 . . ? C29 C30 H30 119.6 . . ? C42 C43 H2AA 120.0 . . ? C44 C43 C42 120.1(2) . . ? C44 C43 H2AA 120.0 . . ? C4 C3 H3 120.1 . . ? C4 C3 C2 119.7(3) . . ? C2 C3 H3 120.1 . . ? C61 C62 H3AA 119.9 . . ? C63 C62 C61 120.2(2) . . ? C63 C62 H3AA 119.9 . . ? C37 C38 S6 118.83(18) . . ? C33 C38 S6 121.3(2) . . ? C33 C38 C37 119.8(2) . . ? C40 C39 S5 121.09(19) . . ? C44 C39 S5 118.89(18) . . ? C44 C39 C40 120.0(2) . . ? C43 C44 C39 120.4(2) . . ? C43 C44 H4AA 119.8 . . ? C39 C44 H4AA 119.8 . . ? C61 C60 S7 121.07(19) . . ? C65 C60 S7 119.72(19) . . ? C65 C60 C61 119.2(2) . . ? C82 C83 H5AA 119.4 . . ? C84 C83 C82 121.2(2) . . ? C84 C83 H5AA 119.4 . . ? C1 C2 C3 120.9(2) . . ? C1 C2 H2 119.5 . . ? C3 C2 H2 119.5 . . ? C60 C65 H6AA 119.9 . . ? C64 C65 C60 120.2(2) . . ? C64 C65 H6AA 119.9 . . ? C38 C37 H7AA 119.8 . . ? C36 C37 C38 120.3(2) . . ? C36 C37 H7AA 119.8 . . ? C62 C63 H8AA 120.2 . . ? C62 C63 C64 119.7(3) . . ? C64 C63 H8AA 120.2 . . ? C65 C64 C63 120.7(2) . . ? C65 C64 H9AA 119.7 . . ? C63 C64 H9AA 119.7 . . ? C38 C33 S5 120.6(2) . . ? C38 C33 C34 119.6(3) . . ? C34 C33 S5 119.8(2) . . ? C37 C36 H0BA 120.2 . . ? C37 C36 C35 119.6(3) . . ? C35 C36 H0BA 120.2 . . ? C33 C34 H1BA 119.9 . . ? C35 C34 C33 120.2(3) . . ? C35 C34 H1BA 119.9 . . ? C36 C35 H2BA 119.8 . . ? C34 C35 C36 120.5(3) . . ? C34 C35 H2BA 119.8 . . ? 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 S10 C73 1.767(2) . ? S10 C70 1.772(2) . ? S9 C71 1.770(2) . ? S9 C72 1.772(2) . ? S4 C26 1.771(2) . ? S4 C27 1.761(2) . ? S2 C7 1.769(2) . ? S2 C00Y 1.765(2) . ? S1 C013 1.772(3) . ? S1 C6 1.774(2) . ? S3 C25 1.772(2) . ? S3 C32 1.774(3) . ? S8 C59 1.773(2) . ? S8 C61 1.767(2) . ? S12 C93 1.773(2) . ? S12 C94 1.771(3) . ? S7 C58 1.767(2) . ? S7 C60 1.766(3) . ? S11 C92 1.771(2) . ? S11 C99 1.771(3) . ? S6 C40 1.775(2) . ? S6 C38 1.769(3) . ? S5 C39 1.771(3) . ? S5 C33 1.771(3) . ? C73 C72 1.400(3) . ? C73 C74 1.405(3) . ? C71 C70 1.398(3) . ? C71 C66 1.401(3) . ? C72 C77 1.394(3) . ? C11 C8 1.502(3) . ? C11 C20 1.433(3) . ? C11 C12 1.375(3) . ? C93 C92 1.395(3) . ? C93 C88 1.407(3) . ? C58 C59 1.399(3) . ? C58 C57 1.390(3) . ? C70 C69 1.397(3) . ? C92 C91 1.394(3) . ? C74 C78 1.504(3) . ? C74 C75 1.395(3) . ? C78 C87 1.437(3) . ? C78 C79 1.382(3) . ? C54 C55 1.392(3) . ? C54 C59 1.401(3) . ? C54 C53 1.497(3) . ? C8 C7 1.406(3) . ? C8 C9 1.391(3) . ? C75 H 0.9500 . ? C75 C76 1.385(3) . ? C7 C6 1.401(3) . ? C25 C26 1.401(3) . ? C25 C24 1.394(3) . ? C21 C19 1.504(3) . ? C21 C26 1.403(3) . ? C21 C22 1.389(3) . ? C55 HA 0.9500 . ? C55 C56 1.385(3) . ? C94 C95 1.396(3) . ? C94 C99 1.395(3) . ? C87 C86 1.434(3) . ? C87 C82 1.432(3) . ? C9 H9 0.9500 . ? C9 C10 1.395(3) . ? C00Y C013 1.398(3) . ? C00Y C4 1.396(3) . ? C19 C20 1.430(3) . ? C19 C18 1.376(3) . ? C15 C20 1.440(3) . ? C15 C14 1.412(3) . ? C15 C16 1.416(3) . ? C013 C1 1.396(3) . ? C6 C5 1.386(3) . ? C57 HB 0.9500 . ? C57 C56 1.386(3) . ? C88 C89 1.389(3) . ? C88 C86 1.501(3) . ? C27 C32 1.397(3) . ? C27 C28 1.400(3) . ? C53 C024 1.435(3) . ? C53 C52 1.372(3) . ? C14 H14 0.9500 . ? C14 C13 1.362(3) . ? C89 HC 0.9500 . ? C89 C90 1.387(3) . ? C56 HD 0.9500 . ? C31 H31 0.9500 . ? C31 C32 1.397(3) . ? C31 C30 1.380(4) . ? C95 HE 0.9500 . ? C95 C96 1.389(4) . ? C69 HF 0.9500 . ? C69 C68 1.382(3) . ? C99 C98 1.395(3) . ? C77 HG 0.9500 . ? C77 C76 1.379(3) . ? C86 C85 1.377(3) . ? C41 C45 1.502(3) . ? C41 C40 1.406(3) . ? C41 C42 1.398(3) . ? C22 H22 0.9500 . ? C22 C23 1.394(3) . ? C10 H10 0.9500 . ? C10 C5 1.387(3) . ? C45 C46 1.377(3) . ? C45 C024 1.440(3) . ? C90 HH 0.9500 . ? C90 C91 1.380(3) . ? C24 H24 0.9500 . ? C24 C23 1.388(3) . ? C80 HI 0.9500 . ? C80 C79 1.405(3) . ? C80 C81 1.364(3) . ? C76 HJ 0.9500 . ? C13 H13 0.9500 . ? C13 C12 1.412(3) . ? C79 HK 0.9500 . ? C66 HL 0.9500 . ? C66 C67 1.387(3) . ? C91 HM 0.9500 . ? C23 H23 0.9500 . ? C28 H28 0.9500 . ? C28 C29 1.383(3) . ? C12 H12 0.9500 . ? C82 C81 1.423(3) . ? C82 C83 1.418(3) . ? C40 C39 1.404(3) . ? C46 HN 0.9500 . ? C46 C47 1.411(3) . ? C85 HO 0.9500 . ? C85 C84 1.408(3) . ? C4 H4 0.9500 . ? C4 C3 1.387(3) . ? C5 H5 0.9500 . ? C024 C49 1.435(3) . ? C47 HP 0.9500 . ? C47 C48 1.353(4) . ? C67 HQ 0.9500 . ? C67 C68 1.389(3) . ? C49 C48 1.413(3) . ? C49 C50 1.425(3) . ? C97 HR 0.9500 . ? C97 C96 1.386(4) . ? C97 C98 1.387(4) . ? C16 H16 0.9500 . ? C16 C17 1.358(3) . ? C29 H29 0.9500 . ? C29 C30 1.393(3) . ? C81 HS 0.9500 . ? C61 C62 1.398(4) . ? C61 C60 1.399(3) . ? C17 H17 0.9500 . ? C17 C18 1.411(3) . ? C48 HT 0.9500 . ? C84 HU 0.9500 . ? C84 C83 1.366(4) . ? C68 HV 0.9500 . ? C18 H18 0.9500 . ? C50 HW 0.9500 . ? C50 C51 1.353(4) . ? C42 HX 0.9500 . ? C42 C43 1.392(3) . ? C96 HY 0.9500 . ? C52 HZ 0.9500 . ? C52 C51 1.418(3) . ? C1 H1 0.9500 . ? C1 C2 1.383(4) . ? C51 H0AA 0.9500 . ? C98 H1AA 0.9500 . ? C30 H30 0.9500 . ? C43 H2AA 0.9500 . ? C43 C44 1.381(4) . ? C3 H3 0.9500 . ? C3 C2 1.391(4) . ? C62 H3AA 0.9500 . ? C62 C63 1.386(4) . ? C38 C37 1.398(4) . ? C38 C33 1.392(3) . ? C39 C44 1.385(4) . ? C44 H4AA 0.9500 . ? C60 C65 1.399(3) . ? C83 H5AA 0.9500 . ? C2 H2 0.9500 . ? C65 H6AA 0.9500 . ? C65 C64 1.383(4) . ? C37 H7AA 0.9500 . ? C37 C36 1.383(4) . ? C63 H8AA 0.9500 . ? C63 C64 1.387(4) . ? C64 H9AA 0.9500 . ? C33 C34 1.396(4) . ? C36 H0BA 0.9500 . ? C36 C35 1.395(4) . ? C34 H1BA 0.9500 . ? C34 C35 1.381(4) . ? C35 H2BA 0.9500 . ?