#------------------------------------------------------------------------------ #$Date: 2020-10-06 14:06:47 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257941 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557910.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_1557910 loop_ _publ_author_name 'Al-Azemi, Talal F.' 'Vinodh, Mickey' _publ_section_title ; Pillar[5]arene-based self-assembled linear supramolecular polymer driven by guest halogen--halogen interactions in solid and solution states ; _journal_issue 19 _journal_name_full 'Polymer Chemistry' _journal_page_first 3305 _journal_page_last 3312 _journal_paper_doi 10.1039/D0PY00327A _journal_volume 11 _journal_year 2020 _chemical_formula_sum 'C53 H66 Br4 O10' _chemical_formula_weight 1182.69 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2019-12-04 deposited with the CCDC. 2020-04-24 downloaded from the CCDC. ; _cell_angle_alpha 91.283(6) _cell_angle_beta 95.977(7) _cell_angle_gamma 110.754(8) _cell_formula_units_Z 2 _cell_length_a 10.3567(8) _cell_length_b 12.1184(9) _cell_length_c 22.4299(15) _cell_measurement_reflns_used 10746 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 25.03 _cell_measurement_theta_min 3.19 _cell_volume 2612.8(4) _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 10.000 _diffrn_measured_fraction_theta_full 0.981 _diffrn_measured_fraction_theta_max 0.981 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0867 _diffrn_reflns_av_unetI/netI 0.1598 _diffrn_reflns_Laue_measured_fraction_full 0.981 _diffrn_reflns_Laue_measured_fraction_max 0.981 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 18256 _diffrn_reflns_point_group_measured_fraction_full 0.981 _diffrn_reflns_point_group_measured_fraction_max 0.981 _diffrn_reflns_theta_full 25.028 _diffrn_reflns_theta_max 25.028 _diffrn_reflns_theta_min 3.186 _exptl_absorpt_coefficient_mu 3.137 _exptl_absorpt_correction_T_max 0.882 _exptl_absorpt_correction_T_min 0.388 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.503 _exptl_crystal_description Needle _exptl_crystal_F_000 1208 _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.040 _refine_diff_density_max 1.162 _refine_diff_density_min -1.102 _refine_diff_density_rms 0.112 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.905 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 614 _refine_ls_number_reflns 9072 _refine_ls_number_restraints 577 _refine_ls_restrained_S_all 0.895 _refine_ls_R_factor_all 0.1513 _refine_ls_R_factor_gt 0.0653 _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^)+(0.0878P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1549 _refine_ls_wR_factor_ref 0.1790 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4246 _reflns_number_total 9072 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0py00327a2.cif _cod_data_source_block shelxl _cod_depositor_comments ;Adding full bibliography for 1557910.cif. Adding full bibliography for 1557910.cif. ; _cod_original_cell_volume 2612.8(3) _cod_database_code 1557910 _shelx_shelxl_version_number 2017/1 _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 0.508 _shelx_estimated_absorpt_t_max 0.885 _shelx_res_file ; TITL User-defined shelxl.res created by SHELXL-2017/1 at 13:45:44 on 03-Dec-2019 CELL 0.71075 10.35673 12.11840 22.42989 91.28340 95.97660 110.75370 ZERR 2 0.00077 0.00090 0.00149 0.00640 0.00680 0.00780 LATT 1 SFAC C H O BR UNIT 106 132 20 8 OMIT -5 3 1 L.S. 10 FMAP 2 PLAN 92 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP -123.0 ACTA SIZE 0.250 0.050 0.040 DFIX 1.5400 0.0100 C46 C47 DFIX 1.5400 0.0100 C47 C48 DFIX 1.5400 0.0100 C48 C49 DELU 0.01 Br1 > C53 SIMU 0.01 Br1 > C53 WGHT 0.087800 FVAR 0.31894 BR1 4 0.034959 0.529769 0.748531 11.00000 0.03498 0.08311 = 0.07965 0.00671 0.00821 0.02584 BR2 4 0.691644 0.488525 0.742550 11.00000 0.04047 0.10671 = 0.09867 -0.00791 0.00612 0.03523 BR3 4 0.212042 0.894684 1.048552 11.00000 0.06976 0.09380 = 0.06580 0.02871 0.01881 0.05060 BR4 4 0.326494 1.003859 0.464892 11.00000 0.06113 0.08315 = 0.11712 0.00649 0.02901 0.01740 O1 3 -0.095189 0.143327 0.739693 11.00000 0.01736 0.05005 = 0.03501 0.00421 -0.00031 0.01186 O2 3 0.417295 0.231767 0.870969 11.00000 0.03359 0.05325 = 0.04116 -0.00751 -0.01401 0.02153 O3 3 0.042341 0.415720 0.929077 11.00000 0.03024 0.04040 = 0.04936 0.00248 0.00787 0.00979 O4 3 0.599848 0.679256 0.927691 11.00000 0.02549 0.04183 = 0.04268 0.00658 -0.00407 0.01253 O5 3 0.190650 0.837650 0.863744 11.00000 0.02941 0.05247 = 0.03985 0.00688 0.00637 0.01988 O6 3 0.647147 0.897804 0.742563 11.00000 0.01774 0.04472 = 0.04408 0.00408 0.00196 0.01319 O7 3 0.138569 0.816645 0.636689 11.00000 0.02232 0.03820 = 0.04258 -0.00249 -0.00053 0.01687 O8 3 0.500311 0.606059 0.568930 11.00000 0.02257 0.04539 = 0.05153 -0.00927 0.00573 0.01323 O9 3 -0.034826 0.390794 0.571424 11.00000 0.02427 0.04290 = 0.04318 0.01828 0.00714 0.01721 O10 3 0.355245 0.183984 0.632154 11.00000 0.02747 0.04345 = 0.06142 0.01620 0.01232 0.01874 C1 1 0.131225 0.138974 0.745648 11.00000 0.02690 0.02152 = 0.03103 0.00277 0.00226 0.01058 C2 1 0.030931 0.165790 0.774326 11.00000 0.02241 0.02935 = 0.02936 0.00528 -0.00015 0.00676 C3 1 0.061092 0.212279 0.832122 11.00000 0.02642 0.02983 = 0.02899 0.00327 0.00314 0.01058 AFIX 43 H3 2 -0.008336 0.230001 0.850602 11.00000 -1.20000 AFIX 0 C4 1 0.189266 0.234502 0.864744 11.00000 0.03196 0.02791 = 0.02628 0.00283 -0.00004 0.00955 C5 1 0.288446 0.204555 0.836411 11.00000 0.02575 0.03491 = 0.03169 0.00278 -0.00475 0.01319 C6 1 0.260203 0.160590 0.778271 11.00000 0.02281 0.02685 = 0.03526 0.00253 -0.00050 0.01036 AFIX 43 H6 2 0.330248 0.144305 0.759560 11.00000 -1.20000 AFIX 0 C7 1 0.221393 0.290110 0.928745 11.00000 0.03782 0.03561 = 0.02738 0.00464 0.00192 0.01339 AFIX 23 H7A 2 0.136445 0.261641 0.949220 11.00000 -1.20000 H7B 2 0.293263 0.265788 0.951275 11.00000 -1.20000 AFIX 0 C8 1 0.272289 0.422569 0.928525 11.00000 0.03311 0.03940 = 0.01644 -0.00032 -0.00375 0.01428 C9 1 0.180344 0.486352 0.929135 11.00000 0.02927 0.03511 = 0.02572 -0.00229 0.00230 0.01122 C10 1 0.229388 0.607195 0.929975 11.00000 0.03266 0.03580 = 0.03127 0.00463 0.00241 0.01750 AFIX 43 H10 2 0.165819 0.647536 0.930646 11.00000 -1.20000 AFIX 0 C11 1 0.370858 0.672608 0.929868 11.00000 0.03045 0.04148 = 0.02238 0.00208 0.00047 0.01441 C12 1 0.460046 0.610053 0.928536 11.00000 0.02834 0.04488 = 0.02331 0.00450 -0.00090 0.01266 C13 1 0.412355 0.487277 0.927682 11.00000 0.03237 0.04034 = 0.02090 -0.00009 -0.00487 0.01574 AFIX 43 H13 2 0.476336 0.447445 0.926512 11.00000 -1.20000 AFIX 0 C14 1 0.420252 0.805127 0.928174 11.00000 0.02888 0.04465 = 0.03153 -0.00098 -0.00334 0.00952 AFIX 23 H14A 2 0.515440 0.840394 0.949665 11.00000 -1.20000 H14B 2 0.358593 0.835256 0.949046 11.00000 -1.20000 AFIX 0 C15 1 0.420607 0.842121 0.864310 11.00000 0.02618 0.02634 = 0.03655 0.00208 -0.00217 0.00908 C16 1 0.304216 0.856669 0.832690 11.00000 0.02099 0.03503 = 0.03914 -0.00116 0.00188 0.01021 C17 1 0.307348 0.888355 0.773387 11.00000 0.02318 0.02763 = 0.03748 -0.00064 -0.00231 0.01407 AFIX 43 H17 2 0.228978 0.900633 0.752933 11.00000 -1.20000 AFIX 0 C18 1 0.421214 0.902225 0.743859 11.00000 0.02345 0.02444 = 0.03626 -0.00013 -0.00065 0.00614 C19 1 0.536576 0.885248 0.774876 11.00000 0.02148 0.02712 = 0.03695 0.00156 0.00191 0.00565 C20 1 0.535742 0.857909 0.833907 11.00000 0.02424 0.02744 = 0.03108 -0.00161 -0.00459 0.01384 AFIX 43 H20 2 0.616187 0.849503 0.854649 11.00000 -1.20000 AFIX 0 C21 1 0.419223 0.929584 0.677859 11.00000 0.01917 0.03158 = 0.03315 0.00326 -0.00340 0.00698 AFIX 23 H21A 2 0.359055 0.976421 0.668967 11.00000 -1.20000 H21B 2 0.514501 0.977984 0.669954 11.00000 -1.20000 AFIX 0 C22 1 0.366902 0.819709 0.637394 11.00000 0.02288 0.02949 = 0.02838 0.00417 0.00120 0.01091 C23 1 0.225855 0.761086 0.617927 11.00000 0.02470 0.02908 = 0.02678 0.01043 0.00353 0.01339 C24 1 0.180555 0.658724 0.582064 11.00000 0.01892 0.03490 = 0.02688 0.00218 -0.00232 0.00830 AFIX 43 H24 2 0.084254 0.622738 0.568224 11.00000 -1.20000 AFIX 0 C25 1 0.272265 0.605631 0.565230 11.00000 0.02464 0.03200 = 0.02287 0.00644 0.00005 0.00953 C26 1 0.413688 0.663342 0.585958 11.00000 0.02690 0.03265 = 0.03185 0.00481 0.00846 0.01503 C27 1 0.457954 0.767575 0.620411 11.00000 0.01820 0.03893 = 0.02612 0.00331 -0.00031 0.00977 AFIX 43 H27 2 0.554564 0.805507 0.633126 11.00000 -1.20000 AFIX 0 C28 1 0.220682 0.491840 0.528033 11.00000 0.02568 0.03369 = 0.02153 0.00612 0.00167 0.00736 AFIX 23 H28A 2 0.291862 0.490915 0.501988 11.00000 -1.20000 H28B 2 0.135595 0.486576 0.501676 11.00000 -1.20000 AFIX 0 C29 1 0.188456 0.385870 0.565148 11.00000 0.02406 0.03138 = 0.02595 -0.00789 -0.00074 0.00917 C30 1 0.059620 0.336154 0.587096 11.00000 0.02322 0.03031 = 0.02996 -0.00323 0.00021 0.01272 C31 1 0.033652 0.240305 0.622533 11.00000 0.02123 0.02717 = 0.02870 -0.00003 0.00067 0.00550 AFIX 43 H31 2 -0.054778 0.207936 0.636556 11.00000 -1.20000 AFIX 0 C32 1 0.132235 0.190358 0.638105 11.00000 0.02368 0.02227 = 0.02879 -0.00508 -0.00195 0.00827 C33 1 0.260145 0.237835 0.616324 11.00000 0.02486 0.02889 = 0.03421 0.00080 0.00044 0.01058 C34 1 0.285824 0.330729 0.579660 11.00000 0.02311 0.03084 = 0.03114 -0.00041 0.00232 0.00504 AFIX 43 H34 2 0.372124 0.358744 0.563543 11.00000 -1.20000 AFIX 0 C35 1 0.101215 0.091168 0.680585 11.00000 0.02601 0.03195 = 0.03393 0.00036 -0.00286 0.01294 AFIX 23 H35A 2 0.158681 0.042952 0.673801 11.00000 -1.20000 H35B 2 0.002208 0.039311 0.672036 11.00000 -1.20000 AFIX 0 C36 1 -0.195138 0.179581 0.765708 11.00000 0.02646 0.05053 = 0.05185 -0.00805 -0.00366 0.02050 AFIX 137 H36A 2 -0.227873 0.130733 0.799199 11.00000 -1.20000 H36B 2 -0.274036 0.170118 0.735287 11.00000 -1.20000 H36C 2 -0.152056 0.262759 0.780480 11.00000 -1.20000 AFIX 0 C37 1 0.516072 0.191821 0.846815 11.00000 0.03773 0.07323 = 0.06809 -0.01531 -0.01708 0.03564 AFIX 137 H37A 2 0.601707 0.215826 0.874890 11.00000 -1.20000 H37B 2 0.536762 0.226722 0.808335 11.00000 -1.20000 H37C 2 0.477705 0.105433 0.840603 11.00000 -1.20000 AFIX 0 C38 1 -0.056159 0.472784 0.919596 11.00000 0.03013 0.05523 = 0.04943 0.00405 0.00620 0.01424 AFIX 137 H38A 2 -0.150453 0.413946 0.917693 11.00000 -1.20000 H38B 2 -0.045121 0.512061 0.881739 11.00000 -1.20000 H38C 2 -0.040729 0.531638 0.952827 11.00000 -1.20000 AFIX 0 C39 1 0.692440 0.619552 0.917494 11.00000 0.02698 0.05867 = 0.03592 0.00193 -0.00055 0.01611 AFIX 137 H39A 2 0.689954 0.563761 0.948702 11.00000 -1.20000 H39B 2 0.787149 0.677398 0.918745 11.00000 -1.20000 H39C 2 0.663975 0.576385 0.878012 11.00000 -1.20000 AFIX 0 C40 1 0.067719 0.841962 0.831062 11.00000 0.02711 0.07062 = 0.05072 0.01199 0.00910 0.02445 AFIX 137 H40A 2 0.037529 0.782604 0.797148 11.00000 -1.20000 H40B 2 0.086458 0.920761 0.816001 11.00000 -1.20000 H40C 2 -0.005686 0.825498 0.857477 11.00000 -1.20000 AFIX 0 C41 1 0.763081 0.876783 0.772175 11.00000 0.02542 0.05510 = 0.05385 0.01425 0.00777 0.02175 AFIX 137 H41A 2 0.838650 0.898507 0.746760 11.00000 -1.20000 H41B 2 0.736292 0.792803 0.779887 11.00000 -1.20000 H41C 2 0.794518 0.924494 0.810365 11.00000 -1.20000 AFIX 0 C42 1 -0.006775 0.753391 0.623641 11.00000 0.02470 0.03598 = 0.05630 0.00011 0.00103 0.01183 AFIX 137 H42A 2 -0.029501 0.673625 0.637903 11.00000 -1.20000 H42B 2 -0.033564 0.748076 0.580161 11.00000 -1.20000 H42C 2 -0.057488 0.794851 0.643861 11.00000 -1.20000 AFIX 0 C43 1 0.643077 0.662994 0.591159 11.00000 0.02385 0.05679 = 0.06460 -0.01570 0.00325 0.02006 AFIX 137 H43A 2 0.695655 0.614770 0.579094 11.00000 -1.20000 H43B 2 0.653009 0.672700 0.635088 11.00000 -1.20000 H43C 2 0.679035 0.740781 0.574627 11.00000 -1.20000 AFIX 0 C44 1 -0.164244 0.346907 0.595371 11.00000 0.02733 0.05909 = 0.05742 0.02455 0.01258 0.02560 AFIX 137 H44A 2 -0.222214 0.391823 0.580950 11.00000 -1.20000 H44B 2 -0.147692 0.355486 0.639341 11.00000 -1.20000 H44C 2 -0.211943 0.263192 0.582314 11.00000 -1.20000 AFIX 0 C45 1 0.483590 0.225890 0.606874 11.00000 0.02671 0.04829 = 0.09202 0.02058 0.01717 0.02175 AFIX 137 H45A 2 0.537414 0.175683 0.617892 11.00000 -1.20000 H45B 2 0.536811 0.307482 0.622341 11.00000 -1.20000 H45C 2 0.464654 0.223272 0.563035 11.00000 -1.20000 AFIX 0 C46 1 0.233014 0.579226 0.758216 11.00000 0.04631 0.11959 = 0.15552 -0.01123 0.00483 0.03333 AFIX 23 H46A 2 0.271372 0.648259 0.734087 11.00000 -1.20000 H46B 2 0.268437 0.604695 0.800906 11.00000 -1.20000 AFIX 0 C47 1 0.282677 0.485501 0.739784 11.00000 0.04741 0.12496 = 0.12821 -0.00738 0.01153 0.04269 AFIX 23 H47A 2 0.250515 0.460306 0.696836 11.00000 -1.20000 H47B 2 0.246611 0.416003 0.763868 11.00000 -1.20000 AFIX 0 C48 1 0.443380 0.537507 0.750397 11.00000 0.03888 0.12546 = 0.10879 -0.00157 0.01089 0.03601 AFIX 23 H48A 2 0.479931 0.605276 0.725275 11.00000 -1.20000 H48B 2 0.475853 0.564860 0.793100 11.00000 -1.20000 AFIX 0 C49 1 0.491067 0.440071 0.733352 11.00000 0.03878 0.13326 = 0.19198 -0.03040 0.00377 0.02743 AFIX 23 H49A 2 0.454456 0.412116 0.691009 11.00000 -1.20000 H49B 2 0.452493 0.373058 0.758689 11.00000 -1.20000 AFIX 0 C50 1 0.184418 0.999969 0.988915 11.00000 0.04446 0.05034 = 0.05581 0.01084 0.00578 0.01892 AFIX 23 H50A 2 0.238087 1.082806 1.003892 11.00000 -1.20000 H50B 2 0.220459 0.984565 0.951652 11.00000 -1.20000 AFIX 0 C51 1 0.031934 0.984260 0.974612 11.00000 0.04393 0.03898 = 0.04583 0.00348 0.00267 0.00900 AFIX 23 H51A 2 0.022836 1.033509 0.940958 11.00000 -1.20000 H51B 2 -0.021156 0.900682 0.960783 11.00000 -1.20000 AFIX 0 C52 1 0.161977 0.955454 0.505654 11.00000 0.05511 0.05518 = 0.05157 0.00329 0.00985 0.00824 AFIX 23 H52A 2 0.110669 0.869610 0.496973 11.00000 -1.20000 H52B 2 0.189501 0.969858 0.549559 11.00000 -1.20000 AFIX 0 C53 1 0.067499 1.022635 0.485832 11.00000 0.05260 0.03156 = 0.04401 0.00130 -0.00041 0.00600 AFIX 23 H53A 2 0.046186 1.013580 0.441538 11.00000 -1.20000 H53B 2 0.116097 1.107825 0.497533 11.00000 -1.20000 AFIX 0 HKLF 4 REM User-defined REM R1 = 0.0653 for 4246 Fo > 4sig(Fo) and 0.1513 for all 9072 data REM 614 parameters refined using 577 restraints END WGHT 0.0876 0.0000 REM Instructions for potential hydrogen bonds HTAB C20 O4 HTAB C24 O9 HTAB C27 O6 HTAB C31 O1 EQIV $3 -x+1, -y+1, -z+2 HTAB C37 Br3_$3 HTAB C50 O5 REM Highest difference peak 1.162, deepest hole -1.102, 1-sigma level 0.112 Q1 1 0.1250 0.8230 1.0214 11.00000 0.05 1.16 Q2 1 0.1552 1.0648 1.0538 11.00000 0.05 0.93 Q3 1 0.0672 0.4649 0.7475 11.00000 0.05 0.73 Q4 1 -0.0399 0.4801 0.7279 11.00000 0.05 0.67 Q5 1 0.6459 0.5383 0.7468 11.00000 0.05 0.66 Q6 1 0.6830 0.5620 0.7311 11.00000 0.05 0.66 Q7 1 0.2299 0.5362 0.7309 11.00000 0.05 0.60 Q8 1 -0.0075 0.5825 0.7563 11.00000 0.05 0.60 Q9 1 0.4923 0.4484 0.7670 11.00000 0.05 0.58 Q10 1 0.5380 0.5980 0.7596 11.00000 0.05 0.51 Q11 1 0.2568 0.9794 0.4168 11.00000 0.05 0.51 Q12 1 0.2443 0.5243 0.7716 11.00000 0.05 0.51 Q13 1 0.1652 0.9865 1.0411 11.00000 0.05 0.51 Q14 1 0.6227 0.4343 0.7161 11.00000 0.05 0.45 Q15 1 0.1770 1.0818 0.4521 11.00000 0.05 0.45 Q16 1 0.7831 0.5395 0.7666 11.00000 0.05 0.43 Q17 1 0.3696 0.9259 0.4864 11.00000 0.05 0.41 Q18 1 0.7540 0.4020 0.7527 11.00000 0.05 0.40 Q19 1 0.8617 0.5120 0.7430 11.00000 0.05 0.38 Q20 1 0.0930 0.5575 0.7764 11.00000 0.05 0.38 Q21 1 0.3983 1.1177 0.9505 11.00000 0.05 0.38 Q22 1 0.4878 0.8955 1.0373 11.00000 0.05 0.37 Q23 1 0.2686 0.8172 1.0692 11.00000 0.05 0.37 Q24 1 0.3135 0.6557 0.9403 11.00000 0.05 0.37 Q25 1 0.2466 0.9433 0.9871 11.00000 0.05 0.37 Q26 1 0.1151 0.3556 0.5780 11.00000 0.05 0.36 Q27 1 0.0855 0.1954 0.6226 11.00000 0.05 0.36 Q28 1 0.2894 0.9745 0.5244 11.00000 0.05 0.36 Q29 1 0.0185 0.4014 0.5891 11.00000 0.05 0.35 Q30 1 0.4257 1.1121 0.4656 11.00000 0.05 0.35 Q31 1 0.5517 0.1039 0.9414 11.00000 0.05 0.35 Q32 1 0.0702 0.1638 0.7533 11.00000 0.05 0.35 Q33 1 0.2051 0.2151 0.6303 11.00000 0.05 0.34 Q34 1 -0.0016 1.1184 0.9473 11.00000 0.05 0.34 Q35 1 0.4568 0.7686 0.5923 11.00000 0.05 0.33 Q36 1 -0.0902 0.3660 0.5837 11.00000 0.05 0.33 Q37 1 0.3490 0.8220 0.8471 11.00000 0.05 0.33 Q38 1 0.3035 0.8025 0.6260 11.00000 0.05 0.33 Q39 1 0.2393 0.3820 0.5842 11.00000 0.05 0.32 Q40 1 0.1519 1.1308 0.4773 11.00000 0.05 0.32 Q41 1 0.2161 0.4630 0.9245 11.00000 0.05 0.32 Q42 1 0.4499 0.5610 0.9398 11.00000 0.05 0.32 Q43 1 0.2204 1.1406 0.9545 11.00000 0.05 0.32 Q44 1 0.3327 0.2052 0.8562 11.00000 0.05 0.31 Q45 1 0.0446 0.3003 0.6116 11.00000 0.05 0.31 Q46 1 0.4283 0.7085 0.5670 11.00000 0.05 0.31 Q47 1 0.0412 1.1058 0.9383 11.00000 0.05 0.30 Q48 1 -0.0031 0.3367 0.5735 11.00000 0.05 0.30 Q49 1 0.1447 0.4244 0.7606 11.00000 0.05 0.30 Q50 1 0.1961 0.1700 0.7598 11.00000 0.05 0.30 Q51 1 0.1461 0.5058 0.4645 11.00000 0.05 0.30 Q52 1 0.2899 0.0832 0.6553 11.00000 0.05 0.30 Q53 1 0.4892 0.9345 0.7631 11.00000 0.05 0.30 Q54 1 0.3067 0.9398 0.3994 11.00000 0.05 0.30 Q55 1 0.2882 0.8358 1.0485 11.00000 0.05 0.29 Q56 1 0.3116 0.2240 0.8073 11.00000 0.05 0.29 Q57 1 0.2433 0.8450 0.8483 11.00000 0.05 0.29 Q58 1 0.2528 0.9210 0.5030 11.00000 0.05 0.29 Q59 1 0.0818 0.8920 1.0621 11.00000 0.05 0.29 Q60 1 0.1392 0.8366 0.5909 11.00000 0.05 0.29 Q61 1 0.6904 0.4872 0.9369 11.00000 0.05 0.29 Q62 1 0.0042 0.4071 0.9078 11.00000 0.05 0.29 Q63 1 0.5381 1.1026 0.4975 11.00000 0.05 0.28 Q64 1 -0.0152 0.8112 0.6104 11.00000 0.05 0.28 Q65 1 0.3779 0.2196 0.8229 11.00000 0.05 0.28 Q66 1 0.4196 0.6592 0.9212 11.00000 0.05 0.28 Q67 1 0.2663 0.7742 0.5898 11.00000 0.05 0.28 Q68 1 0.3694 1.1004 0.6817 11.00000 0.05 0.27 Q69 1 0.2736 1.0805 0.4765 11.00000 0.05 0.27 Q70 1 -0.4368 0.1219 0.7446 11.00000 0.05 0.27 Q71 1 -0.1107 0.8670 0.8495 11.00000 0.05 0.27 Q72 1 0.2461 0.2347 0.5833 11.00000 0.05 0.27 Q73 1 0.7364 0.9057 0.5903 11.00000 0.05 0.27 Q74 1 0.3865 0.1133 0.5275 11.00000 0.05 0.27 Q75 1 0.1068 0.8540 0.6353 11.00000 0.05 0.27 Q76 1 -0.0079 0.4448 0.9341 11.00000 0.05 0.27 Q77 1 0.1838 0.4150 0.7294 11.00000 0.05 0.27 Q78 1 0.2174 0.6765 0.5621 11.00000 0.05 0.26 Q79 1 0.2202 0.5587 0.5510 11.00000 0.05 0.26 Q80 1 0.0306 0.9843 0.5014 11.00000 0.05 0.26 Q81 1 0.6094 0.6033 0.9215 11.00000 0.05 0.26 Q82 1 0.6612 0.8462 0.7225 11.00000 0.05 0.26 Q83 1 0.3749 0.7245 0.9159 11.00000 0.05 0.26 Q84 1 0.4690 0.2380 0.8600 11.00000 0.05 0.26 Q85 1 0.6220 0.2211 0.9599 11.00000 0.05 0.26 Q86 1 0.4949 1.0835 0.6679 11.00000 0.05 0.26 Q87 1 0.5313 0.6595 0.9374 11.00000 0.05 0.26 Q88 1 0.2438 0.5860 0.5872 11.00000 0.05 0.26 Q89 1 0.1317 0.7890 0.8602 11.00000 0.05 0.25 Q90 1 0.5133 0.6596 0.5517 11.00000 0.05 0.25 Q91 1 0.5232 0.2452 0.9325 11.00000 0.05 0.25 Q92 1 0.0374 0.3693 0.9324 11.00000 0.05 0.25 ; _shelx_res_checksum 76777 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.03496(7) 0.52977(9) 0.74853(4) 0.0645(3) Uani 1 1 d . U . . . Br2 Br 0.69164(8) 0.48852(10) 0.74255(4) 0.0799(4) Uani 1 1 d . U . . . Br3 Br 0.21204(9) 0.89468(9) 1.04855(4) 0.0695(3) Uani 1 1 d . U . . . Br4 Br 0.32649(9) 1.00386(10) 0.46489(5) 0.0881(4) Uani 1 1 d . U . . . O1 O -0.0952(4) 0.1433(4) 0.73969(17) 0.0344(11) Uani 1 1 d . U . . . O2 O 0.4173(4) 0.2318(5) 0.87097(19) 0.0426(12) Uani 1 1 d . U . . . O3 O 0.0423(4) 0.4157(4) 0.92908(19) 0.0406(12) Uani 1 1 d . U . . . O4 O 0.5998(4) 0.6793(4) 0.92769(18) 0.0371(11) Uani 1 1 d . U . . . O5 O 0.1906(4) 0.8377(4) 0.86374(18) 0.0389(12) Uani 1 1 d . U . . . O6 O 0.6471(4) 0.8978(4) 0.74256(18) 0.0351(11) Uani 1 1 d . U . . . O7 O 0.1386(4) 0.8166(4) 0.63669(18) 0.0331(11) Uani 1 1 d . U . . . O8 O 0.5003(4) 0.6061(4) 0.56893(19) 0.0397(12) Uani 1 1 d . U . . . O9 O -0.0348(4) 0.3908(4) 0.57142(18) 0.0349(11) Uani 1 1 d . U . . . O10 O 0.3552(4) 0.1840(4) 0.6322(2) 0.0417(12) Uani 1 1 d . U . . . C1 C 0.1312(6) 0.1390(6) 0.7456(3) 0.0260(13) Uani 1 1 d . U . . . C2 C 0.0309(5) 0.1658(6) 0.7743(3) 0.0279(13) Uani 1 1 d . U . . . C3 C 0.0611(6) 0.2123(6) 0.8321(3) 0.0283(14) Uani 1 1 d . U . . . H3 H -0.008336 0.230001 0.850602 0.034 Uiso 1 1 calc R U . . . C4 C 0.1893(6) 0.2345(6) 0.8647(3) 0.0293(13) Uani 1 1 d . U . . . C5 C 0.2884(6) 0.2046(6) 0.8364(3) 0.0308(14) Uani 1 1 d . U . . . C6 C 0.2602(6) 0.1606(6) 0.7783(3) 0.0282(14) Uani 1 1 d . U . . . H6 H 0.330248 0.144305 0.759560 0.034 Uiso 1 1 calc R U . . . C7 C 0.2214(6) 0.2901(6) 0.9287(3) 0.0336(14) Uani 1 1 d . U . . . H7A H 0.136445 0.261641 0.949220 0.040 Uiso 1 1 calc R U . . . H7B H 0.293263 0.265788 0.951275 0.040 Uiso 1 1 calc R U . . . C8 C 0.2723(6) 0.4226(6) 0.9285(2) 0.0298(13) Uani 1 1 d . U . . . C9 C 0.1803(6) 0.4864(6) 0.9291(3) 0.0303(13) Uani 1 1 d . U . . . C10 C 0.2294(6) 0.6072(6) 0.9300(3) 0.0319(14) Uani 1 1 d . U . . . H10 H 0.165819 0.647536 0.930646 0.038 Uiso 1 1 calc R U . . . C11 C 0.3709(6) 0.6726(6) 0.9299(3) 0.0312(13) Uani 1 1 d . U . . . C12 C 0.4600(6) 0.6101(7) 0.9285(3) 0.0326(14) Uani 1 1 d . U . . . C13 C 0.4124(6) 0.4873(6) 0.9277(2) 0.0311(14) Uani 1 1 d . U . . . H13 H 0.476336 0.447445 0.926512 0.037 Uiso 1 1 calc R U . . . C14 C 0.4203(6) 0.8051(6) 0.9282(3) 0.0366(15) Uani 1 1 d . U . . . H14A H 0.515440 0.840394 0.949665 0.044 Uiso 1 1 calc R U . . . H14B H 0.358593 0.835256 0.949046 0.044 Uiso 1 1 calc R U . . . C15 C 0.4206(6) 0.8421(6) 0.8643(3) 0.0302(14) Uani 1 1 d . U . . . C16 C 0.3042(6) 0.8567(6) 0.8327(3) 0.0319(14) Uani 1 1 d . U . . . C17 C 0.3073(6) 0.8884(6) 0.7734(3) 0.0286(14) Uani 1 1 d . U . . . H17 H 0.228978 0.900633 0.752933 0.034 Uiso 1 1 calc R U . . . C18 C 0.4212(6) 0.9022(6) 0.7439(3) 0.0291(13) Uani 1 1 d . U . . . C19 C 0.5366(6) 0.8852(6) 0.7749(3) 0.0295(14) Uani 1 1 d . U . . . C20 C 0.5357(6) 0.8579(6) 0.8339(3) 0.0270(14) Uani 1 1 d . U . . . H20 H 0.616187 0.849503 0.854649 0.032 Uiso 1 1 calc R U . . . C21 C 0.4192(6) 0.9296(6) 0.6779(3) 0.0290(13) Uani 1 1 d . U . . . H21A H 0.359055 0.976421 0.668967 0.035 Uiso 1 1 calc R U . . . H21B H 0.514501 0.977984 0.669954 0.035 Uiso 1 1 calc R U . . . C22 C 0.3669(5) 0.8197(6) 0.6374(3) 0.0266(13) Uani 1 1 d . U . . . C23 C 0.2259(6) 0.7611(6) 0.6179(3) 0.0257(13) Uani 1 1 d . U . . . C24 C 0.1806(6) 0.6587(6) 0.5821(3) 0.0277(13) Uani 1 1 d . U . . . H24 H 0.084254 0.622738 0.568224 0.033 Uiso 1 1 calc R U . . . C25 C 0.2723(6) 0.6056(6) 0.5652(2) 0.0268(13) Uani 1 1 d . U . . . C26 C 0.4137(6) 0.6633(6) 0.5860(3) 0.0289(13) Uani 1 1 d . U . . . C27 C 0.4580(6) 0.7676(6) 0.6204(3) 0.0281(13) Uani 1 1 d . U . . . H27 H 0.554564 0.805507 0.633126 0.034 Uiso 1 1 calc R U . . . C28 C 0.2207(6) 0.4918(6) 0.5280(2) 0.0279(13) Uani 1 1 d . U . . . H28A H 0.291862 0.490915 0.501988 0.033 Uiso 1 1 calc R U . . . H28B H 0.135595 0.486576 0.501676 0.033 Uiso 1 1 calc R U . . . C29 C 0.1885(6) 0.3859(6) 0.5651(2) 0.0278(13) Uani 1 1 d . U . . . C30 C 0.0596(5) 0.3362(6) 0.5871(3) 0.0273(13) Uani 1 1 d . U . . . C31 C 0.0337(5) 0.2403(6) 0.6225(2) 0.0268(14) Uani 1 1 d . U . . . H31 H -0.054778 0.207936 0.636556 0.032 Uiso 1 1 calc R U . . . C32 C 0.1322(6) 0.1904(6) 0.6381(3) 0.0254(13) Uani 1 1 d . U . . . C33 C 0.2601(6) 0.2378(6) 0.6163(3) 0.0293(13) Uani 1 1 d . U . . . C34 C 0.2858(6) 0.3307(6) 0.5797(3) 0.0297(14) Uani 1 1 d . U . . . H34 H 0.372124 0.358744 0.563543 0.036 Uiso 1 1 calc R U . . . C35 C 0.1012(6) 0.0912(6) 0.6806(3) 0.0305(14) Uani 1 1 d . U . . . H35A H 0.158681 0.042952 0.673801 0.037 Uiso 1 1 calc R U . . . H35B H 0.002208 0.039311 0.672036 0.037 Uiso 1 1 calc R U . . . C36 C -0.1951(6) 0.1796(7) 0.7657(3) 0.0419(18) Uani 1 1 d . U . . . H36A H -0.227873 0.130733 0.799199 0.050 Uiso 1 1 calc R U . . . H36B H -0.274036 0.170118 0.735287 0.050 Uiso 1 1 calc R U . . . H36C H -0.152056 0.262759 0.780480 0.050 Uiso 1 1 calc R U . . . C37 C 0.5161(7) 0.1918(8) 0.8468(3) 0.057(2) Uani 1 1 d . U . . . H37A H 0.601707 0.215826 0.874890 0.069 Uiso 1 1 calc R U . . . H37B H 0.536762 0.226722 0.808335 0.069 Uiso 1 1 calc R U . . . H37C H 0.477705 0.105433 0.840603 0.069 Uiso 1 1 calc R U . . . C38 C -0.0562(6) 0.4728(7) 0.9196(3) 0.0451(19) Uani 1 1 d . U . . . H38A H -0.150453 0.413946 0.917693 0.054 Uiso 1 1 calc R U . . . H38B H -0.045121 0.512061 0.881739 0.054 Uiso 1 1 calc R U . . . H38C H -0.040729 0.531638 0.952827 0.054 Uiso 1 1 calc R U . . . C39 C 0.6924(6) 0.6196(7) 0.9175(3) 0.0407(18) Uani 1 1 d . U . . . H39A H 0.689954 0.563761 0.948702 0.049 Uiso 1 1 calc R U . . . H39B H 0.787149 0.677398 0.918745 0.049 Uiso 1 1 calc R U . . . H39C H 0.663975 0.576385 0.878012 0.049 Uiso 1 1 calc R U . . . C40 C 0.0677(6) 0.8420(8) 0.8311(3) 0.047(2) Uani 1 1 d . U . . . H40A H 0.037529 0.782604 0.797148 0.057 Uiso 1 1 calc R U . . . H40B H 0.086458 0.920761 0.816001 0.057 Uiso 1 1 calc R U . . . H40C H -0.005686 0.825498 0.857477 0.057 Uiso 1 1 calc R U . . . C41 C 0.7631(6) 0.8768(7) 0.7722(3) 0.0424(19) Uani 1 1 d . U . . . H41A H 0.838650 0.898507 0.746760 0.051 Uiso 1 1 calc R U . . . H41B H 0.736292 0.792803 0.779887 0.051 Uiso 1 1 calc R U . . . H41C H 0.794518 0.924494 0.810365 0.051 Uiso 1 1 calc R U . . . C42 C -0.0068(6) 0.7534(7) 0.6236(3) 0.0391(17) Uani 1 1 d . U . . . H42A H -0.029501 0.673625 0.637903 0.047 Uiso 1 1 calc R U . . . H42B H -0.033564 0.748076 0.580161 0.047 Uiso 1 1 calc R U . . . H42C H -0.057488 0.794851 0.643861 0.047 Uiso 1 1 calc R U . . . C43 C 0.6431(6) 0.6630(7) 0.5912(3) 0.047(2) Uani 1 1 d . U . . . H43A H 0.695655 0.614770 0.579094 0.057 Uiso 1 1 calc R U . . . H43B H 0.653009 0.672700 0.635088 0.057 Uiso 1 1 calc R U . . . H43C H 0.679035 0.740781 0.574627 0.057 Uiso 1 1 calc R U . . . C44 C -0.1642(6) 0.3469(7) 0.5954(3) 0.044(2) Uani 1 1 d . U . . . H44A H -0.222214 0.391823 0.580950 0.053 Uiso 1 1 calc R U . . . H44B H -0.147692 0.355486 0.639341 0.053 Uiso 1 1 calc R U . . . H44C H -0.211943 0.263192 0.582314 0.053 Uiso 1 1 calc R U . . . C45 C 0.4836(6) 0.2259(7) 0.6069(4) 0.052(2) Uani 1 1 d . U . . . H45A H 0.537414 0.175683 0.617892 0.063 Uiso 1 1 calc R U . . . H45B H 0.536811 0.307482 0.622341 0.063 Uiso 1 1 calc R U . . . H45C H 0.464654 0.223272 0.563035 0.063 Uiso 1 1 calc R U . . . C46 C 0.2330(9) 0.5792(10) 0.7582(5) 0.107(3) Uani 1 1 d D U . . . H46A H 0.271372 0.648259 0.734087 0.128 Uiso 1 1 calc R U . . . H46B H 0.268437 0.604695 0.800906 0.128 Uiso 1 1 calc R U . . . C47 C 0.2827(7) 0.4855(9) 0.7398(5) 0.097(3) Uani 1 1 d D U . . . H47A H 0.250515 0.460306 0.696836 0.117 Uiso 1 1 calc R U . . . H47B H 0.246611 0.416003 0.763868 0.117 Uiso 1 1 calc R U . . . C48 C 0.4434(7) 0.5375(9) 0.7504(5) 0.089(3) Uani 1 1 d D U . . . H48A H 0.479931 0.605276 0.725275 0.107 Uiso 1 1 calc R U . . . H48B H 0.475853 0.564860 0.793100 0.107 Uiso 1 1 calc R U . . . C49 C 0.4911(9) 0.4401(10) 0.7334(6) 0.124(3) Uani 1 1 d D U . . . H49A H 0.454456 0.412116 0.691009 0.148 Uiso 1 1 calc R U . . . H49B H 0.452493 0.373058 0.758689 0.148 Uiso 1 1 calc R U . . . C50 C 0.1844(7) 1.0000(7) 0.9889(3) 0.0496(19) Uani 1 1 d . U . . . H50A H 0.238087 1.082806 1.003892 0.059 Uiso 1 1 calc R U . . . H50B H 0.220459 0.984565 0.951652 0.059 Uiso 1 1 calc R U . . . C51 C 0.0319(7) 0.9843(7) 0.9746(3) 0.0447(18) Uani 1 1 d . U . . . H51A H 0.022836 1.033509 0.940958 0.054 Uiso 1 1 calc R U . . . H51B H -0.021156 0.900682 0.960783 0.054 Uiso 1 1 calc R U . . . C52 C 0.1620(7) 0.9555(8) 0.5057(3) 0.057(2) Uani 1 1 d . U . . . H52A H 0.110669 0.869610 0.496973 0.068 Uiso 1 1 calc R U . . . H52B H 0.189501 0.969858 0.549559 0.068 Uiso 1 1 calc R U . . . C53 C 0.0675(7) 1.0226(7) 0.4858(3) 0.0457(18) Uani 1 1 d . U . . . H53A H 0.046186 1.013580 0.441538 0.055 Uiso 1 1 calc R U . . . H53B H 0.116097 1.107825 0.497533 0.055 Uiso 1 1 calc R U . . . 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 Br1 0.0350(4) 0.0831(8) 0.0797(6) 0.0067(5) 0.0082(4) 0.0258(4) Br2 0.0405(5) 0.1067(10) 0.0987(7) -0.0079(6) 0.0061(4) 0.0352(5) Br3 0.0698(6) 0.0938(9) 0.0658(6) 0.0287(6) 0.0188(4) 0.0506(6) Br4 0.0611(6) 0.0832(9) 0.1171(9) 0.0065(7) 0.0290(5) 0.0174(6) O1 0.0174(19) 0.050(3) 0.035(2) 0.004(2) -0.0003(16) 0.012(2) O2 0.034(2) 0.053(4) 0.041(2) -0.008(2) -0.0140(19) 0.022(2) O3 0.030(2) 0.040(3) 0.049(3) 0.002(2) 0.008(2) 0.010(2) O4 0.025(2) 0.042(3) 0.043(2) 0.007(2) -0.0041(18) 0.013(2) O5 0.029(2) 0.052(3) 0.040(2) 0.007(2) 0.0064(18) 0.020(2) O6 0.0177(19) 0.045(3) 0.044(2) 0.004(2) 0.0020(17) 0.013(2) O7 0.0223(19) 0.038(3) 0.043(2) -0.002(2) -0.0005(17) 0.017(2) O8 0.023(2) 0.045(3) 0.052(3) -0.009(2) 0.0057(19) 0.013(2) O9 0.024(2) 0.043(3) 0.043(2) 0.018(2) 0.0071(18) 0.017(2) O10 0.027(2) 0.043(3) 0.061(3) 0.016(2) 0.012(2) 0.019(2) C1 0.027(3) 0.022(3) 0.031(3) 0.003(3) 0.002(2) 0.011(2) C2 0.022(2) 0.029(4) 0.029(3) 0.005(3) 0.000(2) 0.007(2) C3 0.026(3) 0.030(4) 0.029(3) 0.003(3) 0.003(2) 0.011(3) C4 0.032(3) 0.028(4) 0.026(3) 0.003(3) 0.000(2) 0.010(3) C5 0.026(3) 0.035(4) 0.032(3) 0.003(3) -0.005(2) 0.013(3) C6 0.023(3) 0.027(4) 0.035(3) 0.003(3) -0.001(2) 0.010(3) C7 0.038(3) 0.036(4) 0.027(3) 0.005(3) 0.002(2) 0.013(3) C8 0.033(3) 0.039(3) 0.016(3) 0.000(3) -0.004(2) 0.014(3) C9 0.029(3) 0.035(3) 0.026(3) -0.002(3) 0.002(2) 0.011(2) C10 0.033(3) 0.036(4) 0.031(3) 0.005(3) 0.002(3) 0.018(3) C11 0.030(3) 0.041(3) 0.022(3) 0.002(3) 0.000(2) 0.014(3) C12 0.028(3) 0.045(4) 0.023(3) 0.005(3) -0.001(2) 0.013(3) C13 0.032(3) 0.040(4) 0.021(3) 0.000(3) -0.005(2) 0.016(3) C14 0.029(3) 0.045(4) 0.032(3) -0.001(3) -0.003(2) 0.010(3) C15 0.026(3) 0.026(4) 0.037(3) 0.002(3) -0.002(2) 0.009(3) C16 0.021(2) 0.035(4) 0.039(3) -0.001(3) 0.002(2) 0.010(3) C17 0.023(3) 0.028(4) 0.037(3) -0.001(3) -0.002(2) 0.014(3) C18 0.023(3) 0.024(3) 0.036(3) 0.000(3) -0.001(2) 0.006(2) C19 0.021(2) 0.027(4) 0.037(3) 0.002(3) 0.002(2) 0.006(2) C20 0.024(3) 0.027(4) 0.031(3) -0.002(3) -0.005(2) 0.014(3) C21 0.019(3) 0.032(4) 0.033(3) 0.003(3) -0.003(2) 0.007(3) C22 0.023(2) 0.029(3) 0.028(3) 0.004(2) 0.001(2) 0.011(2) C23 0.025(2) 0.029(3) 0.027(3) 0.010(2) 0.004(2) 0.013(2) C24 0.019(3) 0.035(4) 0.027(3) 0.002(3) -0.002(2) 0.008(3) C25 0.025(3) 0.032(3) 0.023(3) 0.006(2) 0.000(2) 0.010(2) C26 0.027(3) 0.033(4) 0.032(3) 0.005(3) 0.008(2) 0.015(2) C27 0.018(3) 0.039(4) 0.026(3) 0.003(3) 0.000(2) 0.010(3) C28 0.026(3) 0.034(4) 0.022(3) 0.006(2) 0.002(2) 0.007(3) C29 0.024(3) 0.031(3) 0.026(3) -0.008(3) -0.001(2) 0.009(2) C30 0.023(3) 0.030(3) 0.030(3) -0.003(3) 0.000(2) 0.013(2) C31 0.021(3) 0.027(4) 0.029(3) 0.000(3) 0.001(2) 0.005(2) C32 0.024(3) 0.022(3) 0.029(3) -0.005(2) -0.002(2) 0.008(2) C33 0.025(3) 0.029(4) 0.034(3) 0.001(3) 0.000(2) 0.011(2) C34 0.023(3) 0.031(4) 0.031(3) 0.000(3) 0.002(2) 0.005(3) C35 0.026(3) 0.032(4) 0.034(3) 0.000(3) -0.003(2) 0.013(3) C36 0.026(3) 0.051(5) 0.052(4) -0.008(4) -0.004(3) 0.021(3) C37 0.038(4) 0.073(7) 0.068(5) -0.015(5) -0.017(3) 0.036(4) C38 0.030(3) 0.055(6) 0.049(4) 0.004(4) 0.006(3) 0.014(3) C39 0.027(3) 0.059(6) 0.036(4) 0.002(4) -0.001(3) 0.016(3) C40 0.027(3) 0.071(6) 0.051(4) 0.012(4) 0.009(3) 0.024(4) C41 0.025(3) 0.055(5) 0.054(4) 0.014(4) 0.008(3) 0.022(3) C42 0.025(3) 0.036(5) 0.056(4) 0.000(4) 0.001(3) 0.012(3) C43 0.024(3) 0.057(6) 0.065(5) -0.016(4) 0.003(3) 0.020(3) C44 0.027(3) 0.059(6) 0.057(4) 0.025(4) 0.013(3) 0.026(3) C45 0.027(3) 0.048(6) 0.092(6) 0.021(4) 0.017(3) 0.022(4) C46 0.046(4) 0.120(8) 0.156(7) -0.011(6) 0.005(5) 0.033(5) C47 0.047(4) 0.125(7) 0.128(6) -0.007(6) 0.012(4) 0.043(4) C48 0.039(4) 0.125(7) 0.109(6) -0.002(5) 0.011(4) 0.036(4) C49 0.039(4) 0.133(8) 0.192(8) -0.030(7) 0.004(5) 0.027(5) C50 0.044(4) 0.050(5) 0.056(4) 0.011(4) 0.006(3) 0.019(3) C51 0.044(4) 0.039(5) 0.046(4) 0.003(4) 0.003(3) 0.009(3) C52 0.055(4) 0.055(5) 0.052(4) 0.003(4) 0.010(3) 0.008(4) C53 0.053(4) 0.032(5) 0.044(4) 0.001(3) 0.000(3) 0.006(3) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 O1 C36 116.8(5) . . ? C5 O2 C37 116.9(5) . . ? C9 O3 C38 116.3(5) . . ? C12 O4 C39 117.4(6) . . ? C16 O5 C40 117.0(4) . . ? C19 O6 C41 117.3(4) . . ? C23 O7 C42 116.5(5) . . ? C26 O8 C43 114.8(5) . . ? C30 O9 C44 117.0(4) . . ? C33 O10 C45 117.2(5) . . ? C6 C1 C2 117.8(6) . . ? C6 C1 C35 121.1(5) . . ? C2 C1 C35 121.1(5) . . ? C3 C2 O1 124.2(5) . . ? C3 C2 C1 120.4(5) . . ? O1 C2 C1 115.4(5) . . ? C2 C3 C4 122.1(5) . . ? C2 C3 H3 118.9 . . ? C4 C3 H3 118.9 . . ? C3 C4 C5 117.4(6) . . ? C3 C4 C7 120.9(5) . . ? C5 C4 C7 121.7(5) . . ? C6 C5 O2 124.2(5) . . ? C6 C5 C4 120.8(5) . . ? O2 C5 C4 114.9(6) . . ? C5 C6 C1 121.4(5) . . ? C5 C6 H6 119.3 . . ? C1 C6 H6 119.3 . . ? C8 C7 C4 110.6(5) . . ? C8 C7 H7A 109.5 . . ? C4 C7 H7A 109.5 . . ? C8 C7 H7B 109.5 . . ? C4 C7 H7B 109.5 . . ? H7A C7 H7B 108.1 . . ? C13 C8 C9 117.5(6) . . ? C13 C8 C7 120.4(6) . . ? C9 C8 C7 122.0(5) . . ? C10 C9 O3 124.9(6) . . ? C10 C9 C8 121.0(6) . . ? O3 C9 C8 114.1(6) . . ? C9 C10 C11 121.5(6) . . ? C9 C10 H10 119.3 . . ? C11 C10 H10 119.3 . . ? C12 C11 C10 117.4(7) . . ? C12 C11 C14 122.6(6) . . ? C10 C11 C14 120.0(6) . . ? C11 C12 C13 122.1(6) . . ? C11 C12 O4 115.1(6) . . ? C13 C12 O4 122.8(6) . . ? C8 C13 C12 120.5(6) . . ? C8 C13 H13 119.7 . . ? C12 C13 H13 119.7 . . ? C11 C14 C15 111.2(6) . . ? C11 C14 H14A 109.4 . . ? C15 C14 H14A 109.4 . . ? C11 C14 H14B 109.4 . . ? C15 C14 H14B 109.4 . . ? H14A C14 H14B 108.0 . . ? C20 C15 C16 117.6(5) . . ? C20 C15 C14 120.5(5) . . ? C16 C15 C14 121.8(5) . . ? O5 C16 C17 123.7(5) . . ? O5 C16 C15 116.1(5) . . ? C17 C16 C15 120.1(5) . . ? C18 C17 C16 121.4(5) . . ? C18 C17 H17 119.3 . . ? C16 C17 H17 119.3 . . ? C17 C18 C19 118.6(5) . . ? C17 C18 C21 120.6(5) . . ? C19 C18 C21 120.7(5) . . ? C20 C19 O6 123.7(5) . . ? C20 C19 C18 120.2(5) . . ? O6 C19 C18 116.1(5) . . ? C19 C20 C15 122.0(5) . . ? C19 C20 H20 119.0 . . ? C15 C20 H20 119.0 . . ? C22 C21 C18 111.8(5) . . ? C22 C21 H21A 109.3 . . ? C18 C21 H21A 109.3 . . ? C22 C21 H21B 109.3 . . ? C18 C21 H21B 109.3 . . ? H21A C21 H21B 107.9 . . ? C27 C22 C23 117.1(6) . . ? C27 C22 C21 120.3(5) . . ? C23 C22 C21 122.5(5) . . ? C24 C23 C22 121.2(5) . . ? C24 C23 O7 124.0(5) . . ? C22 C23 O7 114.8(6) . . ? C23 C24 C25 121.7(5) . . ? C23 C24 H24 119.1 . . ? C25 C24 H24 119.1 . . ? C24 C25 C26 116.9(6) . . ? C24 C25 C28 121.1(5) . . ? C26 C25 C28 122.0(5) . . ? C27 C26 O8 124.6(5) . . ? C27 C26 C25 120.7(5) . . ? O8 C26 C25 114.8(6) . . ? C26 C27 C22 122.4(6) . . ? C26 C27 H27 118.8 . . ? C22 C27 H27 118.8 . . ? C25 C28 C29 112.8(5) . . ? C25 C28 H28A 109.0 . . ? C29 C28 H28A 109.0 . . ? C25 C28 H28B 109.0 . . ? C29 C28 H28B 109.0 . . ? H28A C28 H28B 107.8 . . ? C30 C29 C34 116.4(5) . . ? C30 C29 C28 121.8(5) . . ? C34 C29 C28 121.9(5) . . ? O9 C30 C31 124.1(5) . . ? O9 C30 C29 115.2(5) . . ? C31 C30 C29 120.7(5) . . ? C32 C31 C30 122.0(5) . . ? C32 C31 H31 119.0 . . ? C30 C31 H31 119.0 . . ? C31 C32 C33 118.1(5) . . ? C31 C32 C35 119.5(5) . . ? C33 C32 C35 122.3(5) . . ? C34 C33 O10 123.2(5) . . ? C34 C33 C32 120.5(5) . . ? O10 C33 C32 116.3(5) . . ? C33 C34 C29 122.2(5) . . ? C33 C34 H34 118.9 . . ? C29 C34 H34 118.9 . . ? C32 C35 C1 111.4(6) . . ? C32 C35 H35A 109.4 . . ? C1 C35 H35A 109.4 . . ? C32 C35 H35B 109.4 . . ? C1 C35 H35B 109.4 . . ? H35A C35 H35B 108.0 . . ? O1 C36 H36A 109.5 . . ? O1 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? O1 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? O2 C37 H37A 109.5 . . ? O2 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? O2 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? O3 C38 H38A 109.5 . . ? O3 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? O3 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? O4 C39 H39A 109.5 . . ? O4 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? O4 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? O5 C40 H40A 109.5 . . ? O5 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? O5 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? O6 C41 H41A 109.5 . . ? O6 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? O6 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? O7 C42 H42A 109.5 . . ? O7 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? O7 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? O8 C43 H43A 109.5 . . ? O8 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? O8 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? O9 C44 H44A 109.5 . . ? O9 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? O9 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? O10 C45 H45A 109.5 . . ? O10 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? O10 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C47 C46 Br1 112.8(7) . . ? C47 C46 H46A 109.0 . . ? Br1 C46 H46A 109.0 . . ? C47 C46 H46B 109.0 . . ? Br1 C46 H46B 109.0 . . ? H46A C46 H46B 107.8 . . ? C46 C47 C48 107.1(8) . . ? C46 C47 H47A 110.3 . . ? C48 C47 H47A 110.3 . . ? C46 C47 H47B 110.3 . . ? C48 C47 H47B 110.3 . . ? H47A C47 H47B 108.6 . . ? C49 C48 C47 106.1(8) . . ? C49 C48 H48A 110.5 . . ? C47 C48 H48A 110.5 . . ? C49 C48 H48B 110.5 . . ? C47 C48 H48B 110.5 . . ? H48A C48 H48B 108.7 . . ? C48 C49 Br2 112.5(7) . . ? C48 C49 H49A 109.1 . . ? Br2 C49 H49A 109.1 . . ? C48 C49 H49B 109.1 . . ? Br2 C49 H49B 109.1 . . ? H49A C49 H49B 107.8 . . ? C51 C50 Br3 112.1(5) . . ? C51 C50 H50A 109.2 . . ? Br3 C50 H50A 109.2 . . ? C51 C50 H50B 109.2 . . ? Br3 C50 H50B 109.2 . . ? H50A C50 H50B 107.9 . . ? C51 C51 C50 114.9(7) 2_577 . ? C51 C51 H51A 108.5 2_577 . ? C50 C51 H51A 108.5 . . ? C51 C51 H51B 108.5 2_577 . ? C50 C51 H51B 108.5 . . ? H51A C51 H51B 107.5 . . ? C53 C52 Br4 111.3(5) . . ? C53 C52 H52A 109.4 . . ? Br4 C52 H52A 109.4 . . ? C53 C52 H52B 109.4 . . ? Br4 C52 H52B 109.4 . . ? H52A C52 H52B 108.0 . . ? C52 C53 C53 111.2(7) . 2_576 ? C52 C53 H53A 109.4 . . ? C53 C53 H53A 109.4 2_576 . ? C52 C53 H53B 109.4 . . ? C53 C53 H53B 109.4 2_576 . ? H53A C53 H53B 108.0 . . ? 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 Br1 C46 1.909(8) . ? Br2 C49 1.935(8) . ? Br3 C50 1.938(7) . ? Br4 C52 1.930(7) . ? O1 C2 1.382(6) . ? O1 C36 1.429(7) . ? O2 C5 1.397(7) . ? O2 C37 1.424(8) . ? O3 C9 1.381(7) . ? O3 C38 1.423(7) . ? O4 C12 1.395(7) . ? O4 C39 1.423(7) . ? O5 C16 1.381(6) . ? O5 C40 1.420(7) . ? O6 C19 1.384(6) . ? O6 C41 1.416(7) . ? O7 C23 1.395(7) . ? O7 C42 1.421(7) . ? O8 C26 1.390(7) . ? O8 C43 1.421(7) . ? O9 C30 1.384(7) . ? O9 C44 1.423(6) . ? O10 C33 1.384(7) . ? O10 C45 1.427(7) . ? C1 C6 1.389(7) . ? C1 C2 1.403(8) . ? C1 C35 1.517(8) . ? C2 C3 1.362(8) . ? C3 C4 1.380(8) . ? C3 H3 0.9500 . ? C4 C5 1.407(8) . ? C4 C7 1.524(8) . ? C5 C6 1.360(8) . ? C6 H6 0.9500 . ? C7 C8 1.502(9) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C13 1.386(8) . ? C8 C9 1.424(8) . ? C9 C10 1.368(9) . ? C10 C11 1.397(8) . ? C10 H10 0.9500 . ? C11 C12 1.389(9) . ? C11 C14 1.506(10) . ? C12 C13 1.391(9) . ? C13 H13 0.9500 . ? C14 C15 1.510(8) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C20 1.392(8) . ? C15 C16 1.402(8) . ? C16 C17 1.393(8) . ? C17 C18 1.373(8) . ? C17 H17 0.9500 . ? C18 C19 1.400(8) . ? C18 C21 1.524(8) . ? C19 C20 1.372(8) . ? C20 H20 0.9500 . ? C21 C22 1.491(9) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C27 1.386(8) . ? C22 C23 1.395(8) . ? C23 C24 1.368(9) . ? C24 C25 1.398(8) . ? C24 H24 0.9500 . ? C25 C26 1.403(8) . ? C25 C28 1.489(9) . ? C26 C27 1.369(9) . ? C27 H27 0.9500 . ? C28 C29 1.502(8) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.402(7) . ? C29 C34 1.410(8) . ? C30 C31 1.385(8) . ? C31 C32 1.380(8) . ? C31 H31 0.9500 . ? C32 C33 1.390(8) . ? C32 C35 1.516(8) . ? C33 C34 1.374(8) . ? C34 H34 0.9500 . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 C47 1.471(8) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.546(8) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C49 1.489(8) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.520(9) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 C51 1.482(13) 2_577 ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C53 1.519(10) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C53 1.522(13) 2_576 ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C36 O1 C2 C3 4.6(9) . . . . ? C36 O1 C2 C1 -174.5(5) . . . . ? C6 C1 C2 C3 0.5(9) . . . . ? C35 C1 C2 C3 -177.8(6) . . . . ? C6 C1 C2 O1 179.6(5) . . . . ? C35 C1 C2 O1 1.3(8) . . . . ? O1 C2 C3 C4 -179.2(5) . . . . ? C1 C2 C3 C4 -0.2(10) . . . . ? C2 C3 C4 C5 -1.5(9) . . . . ? C2 C3 C4 C7 178.1(6) . . . . ? C37 O2 C5 C6 -11.2(9) . . . . ? C37 O2 C5 C4 173.5(6) . . . . ? C3 C4 C5 C6 2.9(9) . . . . ? C7 C4 C5 C6 -176.6(6) . . . . ? C3 C4 C5 O2 178.4(5) . . . . ? C7 C4 C5 O2 -1.1(9) . . . . ? O2 C5 C6 C1 -177.8(6) . . . . ? C4 C5 C6 C1 -2.8(10) . . . . ? C2 C1 C6 C5 1.0(9) . . . . ? C35 C1 C6 C5 179.3(6) . . . . ? C3 C4 C7 C8 -86.0(7) . . . . ? C5 C4 C7 C8 93.6(7) . . . . ? C4 C7 C8 C13 -87.6(6) . . . . ? C4 C7 C8 C9 92.4(6) . . . . ? C38 O3 C9 C10 10.4(8) . . . . ? C38 O3 C9 C8 -169.9(5) . . . . ? C13 C8 C9 C10 -1.2(8) . . . . ? C7 C8 C9 C10 178.9(6) . . . . ? C13 C8 C9 O3 179.1(5) . . . . ? C7 C8 C9 O3 -0.9(8) . . . . ? O3 C9 C10 C11 -179.9(5) . . . . ? C8 C9 C10 C11 0.4(9) . . . . ? C9 C10 C11 C12 0.3(9) . . . . ? C9 C10 C11 C14 177.4(5) . . . . ? C10 C11 C12 C13 -0.4(9) . . . . ? C14 C11 C12 C13 -177.4(6) . . . . ? C10 C11 C12 O4 179.2(5) . . . . ? C14 C11 C12 O4 2.2(8) . . . . ? C39 O4 C12 C11 -171.0(5) . . . . ? C39 O4 C12 C13 8.5(8) . . . . ? C9 C8 C13 C12 1.2(8) . . . . ? C7 C8 C13 C12 -178.9(5) . . . . ? C11 C12 C13 C8 -0.4(9) . . . . ? O4 C12 C13 C8 -179.9(5) . . . . ? C12 C11 C14 C15 87.1(7) . . . . ? C10 C11 C14 C15 -89.8(7) . . . . ? C11 C14 C15 C20 -87.0(7) . . . . ? C11 C14 C15 C16 90.2(8) . . . . ? C40 O5 C16 C17 5.1(10) . . . . ? C40 O5 C16 C15 -174.8(6) . . . . ? C20 C15 C16 O5 178.5(6) . . . . ? C14 C15 C16 O5 1.3(10) . . . . ? C20 C15 C16 C17 -1.4(10) . . . . ? C14 C15 C16 C17 -178.6(6) . . . . ? O5 C16 C17 C18 -177.7(6) . . . . ? C15 C16 C17 C18 2.2(10) . . . . ? C16 C17 C18 C19 -0.8(10) . . . . ? C16 C17 C18 C21 176.3(6) . . . . ? C41 O6 C19 C20 2.3(10) . . . . ? C41 O6 C19 C18 -177.7(6) . . . . ? C17 C18 C19 C20 -1.4(10) . . . . ? C21 C18 C19 C20 -178.5(6) . . . . ? C17 C18 C19 O6 178.6(6) . . . . ? C21 C18 C19 O6 1.6(9) . . . . ? O6 C19 C20 C15 -177.8(6) . . . . ? C18 C19 C20 C15 2.2(10) . . . . ? C16 C15 C20 C19 -0.8(10) . . . . ? C14 C15 C20 C19 176.4(6) . . . . ? C17 C18 C21 C22 -89.9(7) . . . . ? C19 C18 C21 C22 87.1(7) . . . . ? C18 C21 C22 C27 -88.3(6) . . . . ? C18 C21 C22 C23 87.8(6) . . . . ? C27 C22 C23 C24 -2.1(8) . . . . ? C21 C22 C23 C24 -178.3(5) . . . . ? C27 C22 C23 O7 179.4(5) . . . . ? C21 C22 C23 O7 3.2(8) . . . . ? C42 O7 C23 C24 8.4(8) . . . . ? C42 O7 C23 C22 -173.1(5) . . . . ? C22 C23 C24 C25 2.6(8) . . . . ? O7 C23 C24 C25 -179.0(5) . . . . ? C23 C24 C25 C26 -1.1(8) . . . . ? C23 C24 C25 C28 177.7(5) . . . . ? C43 O8 C26 C27 1.2(8) . . . . ? C43 O8 C26 C25 -178.5(5) . . . . ? C24 C25 C26 C27 -0.8(8) . . . . ? C28 C25 C26 C27 -179.6(5) . . . . ? C24 C25 C26 O8 178.9(5) . . . . ? C28 C25 C26 O8 0.1(7) . . . . ? O8 C26 C27 C22 -178.4(5) . . . . ? C25 C26 C27 C22 1.3(8) . . . . ? C23 C22 C27 C26 0.1(8) . . . . ? C21 C22 C27 C26 176.5(5) . . . . ? C24 C25 C28 C29 -91.2(6) . . . . ? C26 C25 C28 C29 87.5(6) . . . . ? C25 C28 C29 C30 84.9(7) . . . . ? C25 C28 C29 C34 -95.3(7) . . . . ? C44 O9 C30 C31 2.2(9) . . . . ? C44 O9 C30 C29 -176.8(6) . . . . ? C34 C29 C30 O9 -179.0(5) . . . . ? C28 C29 C30 O9 0.8(9) . . . . ? C34 C29 C30 C31 1.9(9) . . . . ? C28 C29 C30 C31 -178.3(6) . . . . ? O9 C30 C31 C32 -178.5(6) . . . . ? C29 C30 C31 C32 0.5(10) . . . . ? C30 C31 C32 C33 -1.0(10) . . . . ? C30 C31 C32 C35 175.7(6) . . . . ? C45 O10 C33 C34 -2.3(10) . . . . ? C45 O10 C33 C32 175.7(6) . . . . ? C31 C32 C33 C34 -0.9(10) . . . . ? C35 C32 C33 C34 -177.6(6) . . . . ? C31 C32 C33 O10 -179.0(5) . . . . ? C35 C32 C33 O10 4.4(9) . . . . ? O10 C33 C34 C29 -178.6(6) . . . . ? C32 C33 C34 C29 3.5(10) . . . . ? C30 C29 C34 C33 -3.9(9) . . . . ? C28 C29 C34 C33 176.3(6) . . . . ? C31 C32 C35 C1 -83.4(7) . . . . ? C33 C32 C35 C1 93.1(7) . . . . ? C6 C1 C35 C32 -92.1(7) . . . . ? C2 C1 C35 C32 86.1(7) . . . . ? Br1 C46 C47 C48 -179.7(7) . . . . ? C46 C47 C48 C49 178.2(10) . . . . ? C47 C48 C49 Br2 179.2(7) . . . . ? Br3 C50 C51 C51 64.4(10) . . . 2_577 ? Br4 C52 C53 C53 175.4(7) . . . 2_576 ?