#------------------------------------------------------------------------------ #$Date: 2021-11-23 11:29:42 +0200 (Tue, 23 Nov 2021) $ #$Revision: 270824 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565348.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_1565348 loop_ _publ_author_name 'Berti, Beatrice' 'Bortoluzzi, Marco' 'Cesari, Cristiana' 'Femoni, Cristina' 'Iapalucci, Maria Carmela' 'Zacchini, Stefano' _publ_section_title ; Reactions of [Pt6(CO)6(SnX2)2(SnX3)4]4-- (X = Cl, Br) with Acids: Syntheses and molecular structures of [Pt12(CO)10(SnCl)2(SnCl2)4{Cl2Sn(\m-OH)SnCl2}2]2-- And [Pt7(CO)6(SnBr2)4{Br2Sn(\m-OH)SnBr2}{Br2Sn(\m-Br)SnBr2}]2-- Platinum carbonyl clusters decorated by Sn(II)-Fragments ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119432 _journal_paper_doi 10.1016/j.ica.2020.119432 _journal_volume 503 _journal_year 2020 _chemical_formula_sum 'C54 H41 Br17 O7 P2 Pt7 Sn8' _chemical_formula_weight 4537.43 _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-2014/7 _cell_angle_alpha 67.521(2) _cell_angle_beta 75.474(2) _cell_angle_gamma 76.359(2) _cell_formula_units_Z 1 _cell_length_a 12.3993(13) _cell_length_b 13.8560(15) _cell_length_c 14.3072(15) _cell_measurement_reflns_used 9922 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 29.4465 _cell_measurement_theta_min 2.523 _cell_volume 2171.6(4) _computing_cell_refinement 'APEX2 (Bruker AXS, 2006)' _computing_data_collection 'APEX2 (Bruker AXS, 2006)' _computing_data_reduction 'SAINT (Bruker AXS, 2004)' _computing_molecular_graphics 'SCHAKAL99 (Keller, 1999)' _computing_publication_material 'XCIF (Bruker AXS, 2001)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'PHOTON100 area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0485 _diffrn_reflns_av_unetI/netI 0.0535 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 26793 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.000 _diffrn_reflns_theta_min 1.610 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 21.375 _exptl_absorpt_correction_T_max 0.0629 _exptl_absorpt_correction_T_min 0.0138 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Data were corrected for Lorentz polarization and absorption effects (empirical absorption corrections SADABS). R(int) = 0.1577 (selected reflections only, before parameter refinement) R(int) = 0.0630 (selected reflections only, after parameter refinement) ; _exptl_crystal_colour orange-red _exptl_crystal_density_diffrn 3.470 _exptl_crystal_description prism _exptl_crystal_F_000 1992 _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.110 _refine_diff_density_max 3.245 _refine_diff_density_min -2.607 _refine_diff_density_rms 0.273 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 391 _refine_ls_number_reflns 8505 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.090 _refine_ls_R_factor_all 0.0507 _refine_ls_R_factor_gt 0.0401 _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^)+(0.0101P)^2^+25.9549P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0807 _refine_ls_wR_factor_ref 0.0839 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 7256 _reflns_number_total 8505 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ICA-2020-503-119432.cif _cod_data_source_block 2 _cod_database_code 1565348 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.131 _shelx_estimated_absorpt_t_max 0.202 _shelx_res_file ; p-1.res created by SHELXL-2014/7 TITL p-1_a.res in P-1 CELL 0.71073 12.3993 13.8560 14.3072 67.521 75.474 76.359 ZERR 1.000 0.0013 0.0015 0.0015 0.002 0.002 0.002 LATT 1 SFAC C H O P Br Sn Pt UNIT 54 41 7 2 17 8 7 omit -2 -1 8 omit 1 0 2 omit 0 1 2 omit 2 15 0 omit -3 2 0 omit 3 15 1 OMIT -3 52 L.S. 10 ACTA BOND $H FMAP 2 PLAN 20 HTAB C120 Br9_$3 EQIV $3 x, y+1, z-1 HTAB C118 Br7_$2 EQIV $2 -x+2, -y+1, -z+1 HTAB C114 Br1 HTAB C112 Br6 HTAB C108 Br2_$1 EQIV $1 -x+1, -y+2, -z+1 HTAB C106 O3 size 0.16 0.13 0.11 htab ISOR .01 C123 TEMP -173 WGHT 0.010100 25.954899 FVAR 0.04542 PT1 7 0.500000 0.500000 1.000000 10.50000 0.01322 0.01519 = 0.01497 -0.00541 -0.00324 -0.00244 PT2 7 0.424789 0.657295 1.082613 11.00000 0.01650 0.01504 = 0.01591 -0.00576 -0.00308 -0.00277 PT3 7 0.592986 0.559092 0.798073 11.00000 0.01825 0.01634 = 0.01548 -0.00582 -0.00134 -0.00330 PT4 7 0.724926 0.410773 0.986559 11.00000 0.01395 0.02017 = 0.02335 -0.01016 -0.00387 -0.00098 SN1 6 0.487349 0.707888 0.875335 11.00000 0.01727 0.01481 = 0.01589 -0.00476 -0.00341 -0.00234 SN2 6 0.639784 0.546130 1.087241 11.00000 0.01609 0.01851 = 0.01890 -0.00736 -0.00550 -0.00284 SN3 6 0.686081 0.412353 0.715232 11.00000 0.02967 0.01957 = 0.01755 -0.00807 0.00256 -0.00428 SN4 6 0.798615 0.243172 0.927946 11.00000 0.02384 0.02172 = 0.02126 -0.00695 -0.00209 0.00013 BR1 5 0.587893 0.865192 0.815665 11.00000 0.03210 0.02585 = 0.03029 -0.00734 -0.00140 -0.01444 BR2 5 0.329469 0.800220 0.775442 11.00000 0.03003 0.02305 = 0.02988 -0.00875 -0.01529 0.00289 BR3 5 0.766272 0.683989 1.025871 11.00000 0.02387 0.02789 = 0.03603 -0.01029 -0.00405 -0.01108 BR4 5 0.671182 0.464927 1.269886 11.00000 0.03102 0.02579 = 0.02358 -0.00675 -0.01303 -0.00386 BR5 5 0.611120 0.402609 0.575354 11.00000 0.06612 0.14164 = 0.05757 -0.07390 0.01301 -0.04995 BR6 5 0.871764 0.473662 0.619573 11.00000 0.02884 0.02891 = 0.04069 -0.01284 0.00308 -0.00570 PART 1 BR7 5 0.786855 0.213350 0.748640 10.50000 0.03109 0.02333 = 0.02317 -0.00705 0.00269 0.00227 PART 2 O7 3 0.791123 0.261726 0.780918 10.50000 0.04046 0.01441 = 0.02361 -0.01513 -0.00193 -0.00004 AFIX 43 H7 2 0.827448 0.212762 0.746676 10.50000 -1.20000 PART 0 AFIX 0 BR8 5 1.008972 0.229326 0.876781 11.00000 0.02414 0.03901 = 0.03785 -0.01518 0.00072 -0.00142 BR9 5 0.779639 0.055422 1.030936 11.00000 0.03626 0.02280 = 0.02986 -0.00715 -0.00607 -0.00018 C2 1 0.462797 0.776267 1.095056 11.00000 0.02950 0.02554 = 0.02341 -0.01289 -0.00978 -0.00118 C3 1 0.609023 0.659887 0.666130 11.00000 0.03481 0.02506 = 0.02278 -0.00280 -0.00136 -0.01078 C4 1 0.863704 0.400715 1.022716 11.00000 0.01813 0.03994 = 0.06507 -0.03920 -0.01420 0.00780 O2 3 0.484913 0.848184 1.101364 11.00000 0.04957 0.03044 = 0.04985 -0.01702 -0.02092 -0.00800 O3 3 0.612454 0.721598 0.586464 11.00000 0.05030 0.02454 = 0.02622 -0.00123 0.00414 -0.00880 O4 3 0.945027 0.395208 1.047126 11.00000 0.02749 0.08036 = 0.09186 -0.05631 -0.01907 0.00758 P1 4 0.860851 0.890228 0.425519 11.00000 0.03190 0.02165 = 0.01912 -0.00550 -0.00766 -0.00955 AFIX 66 C101 1 0.763097 0.994455 0.462651 11.00000 0.03757 0.02681 = 0.01911 -0.00720 -0.01865 -0.00549 C102 1 0.795256 1.092248 0.437158 11.00000 0.04327 0.02532 = 0.02790 -0.00935 -0.01246 -0.00717 AFIX 43 H102 2 0.867635 1.105520 0.397668 11.00000 -1.20000 AFIX 65 C103 1 0.721512 1.170622 0.469444 11.00000 0.04996 0.02602 = 0.03747 -0.00859 -0.01970 -0.00486 AFIX 43 H103 2 0.743492 1.237459 0.452020 11.00000 -1.20000 AFIX 65 C104 1 0.615609 1.151203 0.527223 11.00000 0.04566 0.02158 = 0.04784 -0.01692 -0.02173 0.00746 AFIX 43 H104 2 0.565209 1.204768 0.549289 11.00000 -1.20000 AFIX 65 C105 1 0.583450 1.053410 0.552717 11.00000 0.04043 0.04193 = 0.03873 -0.01594 -0.01937 -0.00155 AFIX 43 H105 2 0.511070 1.040138 0.592208 11.00000 -1.20000 AFIX 65 C106 1 0.657192 0.975035 0.520432 11.00000 0.04769 0.01613 = 0.03378 -0.00942 -0.02307 0.00072 AFIX 43 H106 2 0.635212 0.908198 0.537856 11.00000 -1.20000 AFIX 66 C107 1 0.786802 0.831601 0.373166 11.00000 0.02724 0.01988 = 0.01704 -0.00326 -0.00255 -0.01517 C108 1 0.708046 0.894302 0.311526 11.00000 0.04138 0.02066 = 0.02636 -0.01021 -0.00170 -0.00519 AFIX 43 H108 2 0.691592 0.968331 0.298451 11.00000 -1.20000 AFIX 65 C109 1 0.653364 0.848686 0.269015 11.00000 0.04057 0.03526 = 0.02173 -0.00976 -0.01106 -0.00903 AFIX 43 H109 2 0.599537 0.891539 0.226887 11.00000 -1.20000 AFIX 65 C110 1 0.677437 0.740369 0.288145 11.00000 0.04115 0.02779 = 0.02877 -0.01353 0.00205 -0.00805 AFIX 43 H110 2 0.640064 0.709192 0.259091 11.00000 -1.20000 AFIX 65 C111 1 0.756193 0.677667 0.349786 11.00000 0.04125 0.02806 = 0.02888 -0.01509 -0.00212 -0.01541 AFIX 43 H111 2 0.772646 0.603638 0.362860 11.00000 -1.20000 AFIX 65 C112 1 0.810876 0.723282 0.392297 11.00000 0.01754 0.02689 = 0.02348 -0.01017 -0.00799 0.00121 AFIX 43 H112 2 0.864702 0.680428 0.434425 11.00000 -1.20000 AFIX 66 C113 1 0.916230 0.791709 0.534648 11.00000 0.03033 0.01932 = 0.02676 -0.00964 -0.00092 -0.01102 C114 1 0.859005 0.781168 0.634076 11.00000 0.02974 0.04389 = 0.02643 -0.01134 -0.00886 0.01546 AFIX 43 H114 2 0.790192 0.826529 0.644954 11.00000 -1.20000 AFIX 65 C115 1 0.902463 0.704258 0.717589 11.00000 0.04385 0.05606 = 0.01939 -0.01078 -0.00679 0.00191 AFIX 43 H115 2 0.863352 0.697054 0.785544 11.00000 -1.20000 AFIX 65 C116 1 1.003146 0.637887 0.701674 11.00000 0.03101 0.03173 = 0.03274 -0.00445 -0.01233 -0.00454 AFIX 43 H116 2 1.032848 0.585323 0.758752 11.00000 -1.20000 AFIX 65 C117 1 1.060372 0.648427 0.602247 11.00000 0.03310 0.03173 = 0.03364 -0.01093 -0.01020 -0.00545 AFIX 43 H117 2 1.129185 0.603066 0.591370 11.00000 -1.20000 AFIX 65 C118 1 1.016916 0.725337 0.518733 11.00000 0.02280 0.03441 = 0.02414 -0.00932 0.00306 -0.00990 AFIX 43 H118 2 1.056027 0.732541 0.450778 11.00000 -1.20000 AFIX 66 C119 1 0.973333 0.949837 0.331558 11.00000 0.03249 0.04022 = 0.01858 -0.00883 0.00251 -0.01741 C120 1 0.961046 0.996582 0.229070 11.00000 0.04152 0.03857 = 0.02563 -0.00998 -0.00484 -0.00585 AFIX 43 H120 2 0.895717 0.991917 0.208719 11.00000 -1.20000 AFIX 65 C121 1 1.044344 1.050153 0.156358 11.00000 0.04585 0.03340 = 0.02509 -0.00670 0.00032 -0.00618 AFIX 43 H121 2 1.035946 1.082101 0.086312 11.00000 -1.20000 AFIX 65 C122 1 1.139930 1.056979 0.186134 11.00000 0.07156 0.04975 = 0.03777 -0.00809 -0.00841 -0.03590 AFIX 43 H122 2 1.196860 1.093592 0.136439 11.00000 -1.20000 AFIX 65 C123 1 1.152218 1.010234 0.288622 11.00000 0.06404 0.07874 = 0.06301 -0.01179 -0.02506 -0.04334 AFIX 43 H123 2 1.217547 1.014899 0.308972 11.00000 -1.20000 AFIX 65 C124 1 1.068921 0.956663 0.361335 11.00000 0.08990 0.07935 = 0.02847 -0.00363 -0.01693 -0.06160 AFIX 43 H124 2 1.077319 0.924715 0.431381 11.00000 -1.20000 AFIX 0 HKLF 4 REM p-1_a.res in P-1 REM R1 = 0.0401 for 7256 Fo > 4sig(Fo) and 0.0507 for all 8505 data REM 391 parameters refined using 6 restraints END WGHT 0.0102 25.9549 REM Instructions for potential hydrogen bonds HTAB C106 O3 HTAB C108 Br2_$1 HTAB C112 Br6 HTAB C114 Br1 HTAB C118 Br7_$2 HTAB C120 Br9_$3 REM Highest difference peak 3.245, deepest hole -2.607, 1-sigma level 0.273 Q1 1 0.7221 0.2200 0.7116 11.00000 0.05 3.24 Q2 1 0.6400 0.3606 0.6128 11.00000 0.05 2.18 Q3 1 0.6043 0.4796 0.5640 11.00000 0.05 1.92 Q4 1 0.5991 0.4170 0.5476 11.00000 0.05 1.75 Q5 1 0.4943 0.6264 1.0805 11.00000 0.05 1.64 Q6 1 0.5552 0.6795 0.8684 11.00000 0.05 1.42 Q7 1 0.5973 0.5205 0.7559 11.00000 0.05 1.40 Q8 1 0.5788 0.5968 0.8516 11.00000 0.05 1.39 Q9 1 0.6648 0.5223 0.8038 11.00000 0.05 1.38 Q10 1 0.5635 0.4086 0.5830 11.00000 0.05 1.36 Q11 1 0.5177 0.5917 0.8007 11.00000 0.05 1.29 Q12 1 0.6604 0.4294 0.9910 11.00000 0.05 1.26 Q13 1 0.7002 0.7029 1.0292 11.00000 0.05 1.23 Q14 1 0.4970 0.5314 1.0429 11.00000 0.05 1.19 Q15 1 0.4275 0.6194 1.0423 11.00000 0.05 1.18 Q16 1 0.4158 0.7340 0.8609 11.00000 0.05 1.17 Q17 1 0.6754 0.5167 1.0497 11.00000 0.05 1.13 Q18 1 0.8836 0.4245 0.6799 11.00000 0.05 1.11 Q19 1 0.3626 0.6880 1.0654 11.00000 0.05 1.09 Q20 1 0.6816 0.4433 0.7756 11.00000 0.05 1.07 ; 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 Pt1 Pt 0.5000 0.5000 1.0000 0.01421(11) Uani 1 2 d S . P . . Pt2 Pt 0.42479(3) 0.65730(3) 1.08261(3) 0.01559(9) Uani 1 1 d . . . . . Pt3 Pt 0.59299(3) 0.55909(3) 0.79807(3) 0.01680(9) Uani 1 1 d . . . . . Pt4 Pt 0.72493(3) 0.41077(3) 0.98656(3) 0.01853(9) Uani 1 1 d . . . . . Sn1 Sn 0.48735(5) 0.70789(5) 0.87533(5) 0.01609(14) Uani 1 1 d . . . . . Sn2 Sn 0.63978(6) 0.54613(5) 1.08724(5) 0.01707(14) Uani 1 1 d . . . . . Sn3 Sn 0.68608(6) 0.41235(6) 0.71523(5) 0.02297(16) Uani 1 1 d . . . . . Sn4 Sn 0.79862(6) 0.24317(6) 0.92795(5) 0.02344(16) Uani 1 1 d . . . . . Br1 Br 0.58789(10) 0.86519(9) 0.81566(8) 0.0291(2) Uani 1 1 d . . . . . Br2 Br 0.32947(9) 0.80022(8) 0.77544(8) 0.0271(2) Uani 1 1 d . . . . . Br3 Br 0.76627(9) 0.68399(9) 1.02587(8) 0.0285(2) Uani 1 1 d . . . . . Br4 Br 0.67118(9) 0.46493(8) 1.26989(8) 0.0259(2) Uani 1 1 d . . . . . Br5 Br 0.61112(15) 0.40261(18) 0.57535(12) 0.0748(6) Uani 1 1 d . . . . . Br6 Br 0.87176(10) 0.47366(9) 0.61957(9) 0.0341(3) Uani 1 1 d . . . . . Br7 Br 0.78685(19) 0.21335(19) 0.74864(16) 0.0288(5) Uani 0.5 1 d . . P A 1 O7 O 0.7911(13) 0.2617(11) 0.7809(11) 0.025(3) Uani 0.5 1 d . . P A 2 H7 H 0.8274 0.2128 0.7467 0.030 Uiso 0.5 1 calc R U P A 2 Br8 Br 1.00897(10) 0.22933(10) 0.87678(9) 0.0349(3) Uani 1 1 d . . . . . Br9 Br 0.77964(10) 0.05542(9) 1.03094(8) 0.0310(3) Uani 1 1 d . . . . . C2 C 0.4628(9) 0.7763(9) 1.0951(8) 0.024(2) Uani 1 1 d . . . . . C3 C 0.6090(10) 0.6599(9) 0.6661(8) 0.029(3) Uani 1 1 d . . . . . C4 C 0.8637(9) 0.4007(10) 1.0227(10) 0.035(3) Uani 1 1 d . . . . . O2 O 0.4849(8) 0.8482(7) 1.1014(7) 0.040(2) Uani 1 1 d . . . . . O3 O 0.6125(7) 0.7216(6) 0.5865(6) 0.038(2) Uani 1 1 d . . . . . O4 O 0.9450(8) 0.3952(9) 1.0471(8) 0.060(3) Uani 1 1 d . . . . . P1 P 0.8609(2) 0.8902(2) 0.42552(19) 0.0231(6) Uani 1 1 d . . . . . C101 C 0.7631(5) 0.9945(5) 0.4627(5) 0.025(2) Uani 1 1 d G . . . . C102 C 0.7953(5) 1.0922(5) 0.4372(5) 0.031(3) Uani 1 1 d G . . . . H102 H 0.8676 1.1055 0.3977 0.037 Uiso 1 1 calc R U . . . C103 C 0.7215(6) 1.1706(4) 0.4694(6) 0.036(3) Uani 1 1 d G . . . . H103 H 0.7435 1.2375 0.4520 0.044 Uiso 1 1 calc R U . . . C104 C 0.6156(6) 1.1512(5) 0.5272(6) 0.037(3) Uani 1 1 d G . . . . H104 H 0.5652 1.2048 0.5493 0.044 Uiso 1 1 calc R U . . . C105 C 0.5834(5) 1.0534(6) 0.5527(5) 0.038(3) Uani 1 1 d G . . . . H105 H 0.5111 1.0401 0.5922 0.046 Uiso 1 1 calc R U . . . C106 C 0.6572(6) 0.9750(4) 0.5204(5) 0.030(3) Uani 1 1 d G . . . . H106 H 0.6352 0.9082 0.5379 0.036 Uiso 1 1 calc R U . . . C107 C 0.7868(6) 0.8316(5) 0.3732(5) 0.021(2) Uani 1 1 d G . . . . C108 C 0.7080(6) 0.8943(4) 0.3115(5) 0.030(3) Uani 1 1 d G . . . . H108 H 0.6916 0.9683 0.2985 0.036 Uiso 1 1 calc R U . . . C109 C 0.6534(5) 0.8487(5) 0.2690(5) 0.031(3) Uani 1 1 d G . . . . H109 H 0.5995 0.8915 0.2269 0.037 Uiso 1 1 calc R U . . . C110 C 0.6774(6) 0.7404(5) 0.2881(5) 0.033(3) Uani 1 1 d G . . . . H110 H 0.6401 0.7092 0.2591 0.039 Uiso 1 1 calc R U . . . C111 C 0.7562(6) 0.6777(4) 0.3498(5) 0.030(3) Uani 1 1 d G . . . . H111 H 0.7726 0.6036 0.3629 0.036 Uiso 1 1 calc R U . . . C112 C 0.8109(5) 0.7233(5) 0.3923(5) 0.022(2) Uani 1 1 d G . . . . H112 H 0.8647 0.6804 0.4344 0.027 Uiso 1 1 calc R U . . . C113 C 0.9162(6) 0.7917(5) 0.5346(4) 0.024(2) Uani 1 1 d G . . . . C114 C 0.8590(5) 0.7812(6) 0.6341(5) 0.037(3) Uani 1 1 d G . . . . H114 H 0.7902 0.8265 0.6450 0.044 Uiso 1 1 calc R U . . . C115 C 0.9025(6) 0.7043(6) 0.7176(4) 0.042(3) Uani 1 1 d G . . . . H115 H 0.8634 0.6971 0.7855 0.050 Uiso 1 1 calc R U . . . C116 C 1.0031(6) 0.6379(5) 0.7017(4) 0.033(3) Uani 1 1 d G . . . . H116 H 1.0328 0.5853 0.7588 0.039 Uiso 1 1 calc R U . . . C117 C 1.0604(5) 0.6484(5) 0.6022(5) 0.032(3) Uani 1 1 d G . . . . H117 H 1.1292 0.6031 0.5914 0.038 Uiso 1 1 calc R U . . . C118 C 1.0169(5) 0.7253(6) 0.5187(4) 0.028(2) Uani 1 1 d G . . . . H118 H 1.0560 0.7325 0.4508 0.033 Uiso 1 1 calc R U . . . C119 C 0.9733(6) 0.9498(7) 0.3316(4) 0.030(3) Uani 1 1 d G . . . . C120 C 0.9610(5) 0.9966(7) 0.2291(5) 0.036(3) Uani 1 1 d G . . . . H120 H 0.8957 0.9919 0.2087 0.043 Uiso 1 1 calc R U . . . C121 C 1.0443(7) 1.0502(6) 0.1564(4) 0.037(3) Uani 1 1 d G . . . . H121 H 1.0359 1.0821 0.0863 0.045 Uiso 1 1 calc R U . . . C122 C 1.1399(6) 1.0570(7) 0.1861(5) 0.051(4) Uani 1 1 d G . . . . H122 H 1.1969 1.0936 0.1364 0.061 Uiso 1 1 calc R U . . . C123 C 1.1522(7) 1.0102(8) 0.2886(6) 0.064(4) Uani 1 1 d G U . . . H123 H 1.2175 1.0149 0.3090 0.077 Uiso 1 1 calc R U . . . C124 C 1.0689(8) 0.9567(8) 0.3613(4) 0.061(5) Uani 1 1 d G . . . . H124 H 1.0773 0.9247 0.4314 0.073 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 Pt1 0.0132(2) 0.0152(3) 0.0150(2) -0.0054(2) -0.00324(19) -0.0024(2) Pt2 0.01650(19) 0.01504(19) 0.01591(17) -0.00576(14) -0.00308(14) -0.00277(15) Pt3 0.01825(19) 0.01634(19) 0.01548(18) -0.00582(14) -0.00134(14) -0.00330(15) Pt4 0.01395(19) 0.0202(2) 0.02335(19) -0.01016(16) -0.00387(15) -0.00098(15) Sn1 0.0173(3) 0.0148(3) 0.0159(3) -0.0048(3) -0.0034(3) -0.0023(3) Sn2 0.0161(3) 0.0185(3) 0.0189(3) -0.0074(3) -0.0055(3) -0.0028(3) Sn3 0.0297(4) 0.0196(4) 0.0175(3) -0.0081(3) 0.0026(3) -0.0043(3) Sn4 0.0238(4) 0.0217(4) 0.0213(3) -0.0070(3) -0.0021(3) 0.0001(3) Br1 0.0321(6) 0.0259(6) 0.0303(5) -0.0073(4) -0.0014(5) -0.0144(5) Br2 0.0300(6) 0.0230(5) 0.0299(5) -0.0087(4) -0.0153(4) 0.0029(4) Br3 0.0239(5) 0.0279(6) 0.0360(6) -0.0103(5) -0.0041(4) -0.0111(5) Br4 0.0310(6) 0.0258(6) 0.0236(5) -0.0067(4) -0.0130(4) -0.0039(5) Br5 0.0661(11) 0.1416(18) 0.0576(9) -0.0739(11) 0.0130(8) -0.0500(12) Br6 0.0288(6) 0.0289(6) 0.0407(6) -0.0128(5) 0.0031(5) -0.0057(5) Br7 0.0311(12) 0.0233(12) 0.0232(10) -0.0071(9) 0.0027(9) 0.0023(9) O7 0.040(9) 0.014(8) 0.024(8) -0.015(7) -0.002(7) 0.000(7) Br8 0.0241(6) 0.0390(7) 0.0378(6) -0.0152(5) 0.0007(5) -0.0014(5) Br9 0.0363(6) 0.0228(6) 0.0299(6) -0.0071(5) -0.0061(5) -0.0002(5) C2 0.030(6) 0.026(6) 0.023(5) -0.013(4) -0.010(4) -0.001(5) C3 0.035(6) 0.025(6) 0.023(5) -0.003(5) -0.001(5) -0.011(5) C4 0.018(6) 0.040(7) 0.065(8) -0.039(6) -0.014(6) 0.008(5) O2 0.050(5) 0.030(5) 0.050(5) -0.017(4) -0.021(4) -0.008(4) O3 0.050(5) 0.025(4) 0.026(4) -0.001(4) 0.004(4) -0.009(4) O4 0.027(5) 0.080(8) 0.092(8) -0.056(7) -0.019(5) 0.008(5) P1 0.0319(15) 0.0216(14) 0.0191(12) -0.0055(11) -0.0077(11) -0.0096(12) C101 0.038(6) 0.027(6) 0.019(5) -0.007(4) -0.019(5) -0.005(5) C102 0.043(7) 0.025(6) 0.028(6) -0.009(5) -0.012(5) -0.007(5) C103 0.050(8) 0.026(6) 0.037(6) -0.009(5) -0.020(6) -0.005(6) C104 0.046(8) 0.022(6) 0.048(7) -0.017(5) -0.022(6) 0.007(5) C105 0.040(7) 0.042(8) 0.039(7) -0.016(6) -0.019(6) -0.002(6) C106 0.048(7) 0.016(5) 0.034(6) -0.009(5) -0.023(5) 0.001(5) C107 0.027(6) 0.020(5) 0.017(5) -0.003(4) -0.003(4) -0.015(4) C108 0.041(7) 0.021(6) 0.026(6) -0.010(5) -0.002(5) -0.005(5) C109 0.041(7) 0.035(7) 0.022(5) -0.010(5) -0.011(5) -0.009(5) C110 0.041(7) 0.028(6) 0.029(6) -0.014(5) 0.002(5) -0.008(5) C111 0.041(7) 0.028(6) 0.029(6) -0.015(5) -0.002(5) -0.015(5) C112 0.018(5) 0.027(6) 0.023(5) -0.010(4) -0.008(4) 0.001(4) C113 0.030(6) 0.019(5) 0.027(5) -0.010(4) -0.001(4) -0.011(5) C114 0.030(6) 0.044(8) 0.026(6) -0.011(5) -0.009(5) 0.015(6) C115 0.044(8) 0.056(9) 0.019(6) -0.011(6) -0.007(5) 0.002(7) C116 0.031(6) 0.032(7) 0.033(6) -0.004(5) -0.012(5) -0.005(5) C117 0.033(6) 0.032(7) 0.034(6) -0.011(5) -0.010(5) -0.005(5) C118 0.023(6) 0.034(7) 0.024(5) -0.009(5) 0.003(4) -0.010(5) C119 0.032(6) 0.040(7) 0.019(5) -0.009(5) 0.003(4) -0.017(5) C120 0.042(7) 0.039(7) 0.026(6) -0.010(5) -0.005(5) -0.006(6) C121 0.046(8) 0.033(7) 0.025(6) -0.007(5) 0.000(5) -0.006(6) C122 0.072(10) 0.050(9) 0.038(7) -0.008(6) -0.008(7) -0.036(8) C123 0.064(8) 0.079(8) 0.063(7) -0.012(6) -0.025(6) -0.043(7) C124 0.090(12) 0.079(11) 0.028(7) -0.004(7) -0.017(7) -0.062(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 '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 Sn2 Pt1 Sn2 180.0 . 2_667 Sn2 Pt1 Pt3 104.263(17) . . Sn2 Pt1 Pt3 75.737(17) 2_667 . Sn2 Pt1 Pt3 75.737(17) . 2_667 Sn2 Pt1 Pt3 104.263(17) 2_667 2_667 Pt3 Pt1 Pt3 180.0 . 2_667 Sn2 Pt1 Pt2 118.994(17) . 2_667 Sn2 Pt1 Pt2 61.006(18) 2_667 2_667 Pt3 Pt1 Pt2 63.379(12) . 2_667 Pt3 Pt1 Pt2 116.622(12) 2_667 2_667 Sn2 Pt1 Pt2 61.005(18) . . Sn2 Pt1 Pt2 118.994(18) 2_667 . Pt3 Pt1 Pt2 116.621(12) . . Pt3 Pt1 Pt2 63.378(12) 2_667 . Pt2 Pt1 Pt2 180.0 2_667 . Sn2 Pt1 Sn1 94.77(2) . 2_667 Sn2 Pt1 Sn1 85.23(2) 2_667 2_667 Pt3 Pt1 Sn1 122.151(16) . 2_667 Pt3 Pt1 Sn1 57.849(16) 2_667 2_667 Pt2 Pt1 Sn1 59.611(17) 2_667 2_667 Pt2 Pt1 Sn1 120.389(18) . 2_667 Sn2 Pt1 Sn1 85.23(2) . . Sn2 Pt1 Sn1 94.77(2) 2_667 . Pt3 Pt1 Sn1 57.849(16) . . Pt3 Pt1 Sn1 122.151(16) 2_667 . Pt2 Pt1 Sn1 120.389(17) 2_667 . Pt2 Pt1 Sn1 59.611(17) . . Sn1 Pt1 Sn1 180.00(3) 2_667 . Sn2 Pt1 Pt4 58.486(18) . . Sn2 Pt1 Pt4 121.515(18) 2_667 . Pt3 Pt1 Pt4 72.949(12) . . Pt3 Pt1 Pt4 107.051(12) 2_667 . Pt2 Pt1 Pt4 60.973(11) 2_667 . Pt2 Pt1 Pt4 119.027(11) . . Sn1 Pt1 Pt4 72.110(16) 2_667 . Sn1 Pt1 Pt4 107.891(16) . . Sn2 Pt1 Pt4 121.514(18) . 2_667 Sn2 Pt1 Pt4 58.485(18) 2_667 2_667 Pt3 Pt1 Pt4 107.051(12) . 2_667 Pt3 Pt1 Pt4 72.948(12) 2_667 2_667 Pt2 Pt1 Pt4 119.026(11) 2_667 2_667 Pt2 Pt1 Pt4 60.974(11) . 2_667 Sn1 Pt1 Pt4 107.890(16) 2_667 2_667 Sn1 Pt1 Pt4 72.110(16) . 2_667 Pt4 Pt1 Pt4 180.0 . 2_667 C2 Pt2 Sn1 98.5(3) . . C2 Pt2 Pt1 144.7(3) . . Sn1 Pt2 Pt1 60.283(17) . . C2 Pt2 Sn2 93.8(3) . . Sn1 Pt2 Sn2 84.28(2) . . Pt1 Pt2 Sn2 58.546(16) . . C2 Pt2 Sn3 93.6(3) . 2_667 Sn1 Pt2 Sn3 164.58(3) . 2_667 Pt1 Pt2 Sn3 113.26(2) . 2_667 Sn2 Pt2 Sn3 104.52(2) . 2_667 C2 Pt2 Pt4 144.7(3) . 2_667 Sn1 Pt2 Pt4 71.981(18) . 2_667 Pt1 Pt2 Pt4 60.013(12) . 2_667 Sn2 Pt2 Pt4 118.13(2) . 2_667 Sn3 Pt2 Pt4 92.63(2) 2_667 2_667 C2 Pt2 Sn4 91.4(3) . 2_667 Sn1 Pt2 Sn4 93.86(2) . 2_667 Pt1 Pt2 Sn4 116.31(2) . 2_667 Sn2 Pt2 Sn4 174.77(3) . 2_667 Sn3 Pt2 Sn4 76.24(2) 2_667 2_667 Pt4 Pt2 Sn4 56.65(2) 2_667 2_667 C2 Pt2 Pt3 139.1(3) . 2_667 Sn1 Pt2 Pt3 117.32(2) . 2_667 Pt1 Pt2 Pt3 57.798(13) . 2_667 Sn2 Pt2 Pt3 72.242(18) . 2_667 Sn3 Pt2 Pt3 55.703(18) 2_667 2_667 Pt4 Pt2 Pt3 70.280(15) 2_667 2_667 Sn4 Pt2 Pt3 104.47(2) 2_667 2_667 C3 Pt3 Sn3 88.4(4) . . C3 Pt3 Sn1 90.3(4) . . Sn3 Pt3 Sn1 176.00(3) . . C3 Pt3 Pt1 151.2(4) . . Sn3 Pt3 Pt1 119.07(2) . . Sn1 Pt3 Pt1 61.741(17) . . C3 Pt3 Pt2 145.7(4) . 2_667 Sn3 Pt3 Pt2 60.513(19) . 2_667 Sn1 Pt3 Pt2 119.73(2) . 2_667 Pt1 Pt3 Pt2 58.823(11) . 2_667 C4 Pt4 Sn4 91.9(3) . . C4 Pt4 Sn2 87.2(3) . . Sn4 Pt4 Sn2 166.97(3) . . C4 Pt4 Pt1 146.5(3) . . Sn4 Pt4 Pt1 120.54(2) . . Sn2 Pt4 Pt1 59.232(16) . . C4 Pt4 Pt2 153.8(4) . 2_667 Sn4 Pt4 Pt2 61.91(2) . 2_667 Sn2 Pt4 Pt2 117.79(2) . 2_667 Pt1 Pt4 Pt2 59.014(13) . 2_667 C4 Pt4 Sn1 128.4(4) . 2_667 Sn4 Pt4 Sn1 85.84(2) . 2_667 Sn2 Pt4 Sn1 84.51(2) . 2_667 Pt1 Pt4 Sn1 53.611(15) . 2_667 Pt2 Pt4 Sn1 53.033(16) 2_667 2_667 Br2 Sn1 Br1 96.32(4) . . Br2 Sn1 Pt3 104.11(4) . . Br1 Sn1 Pt3 114.23(4) . . Br2 Sn1 Pt2 114.79(4) . . Br1 Sn1 Pt2 105.54(3) . . Pt3 Sn1 Pt2 119.63(3) . . Br2 Sn1 Pt1 121.97(3) . . Br1 Sn1 Pt1 141.71(4) . . Pt3 Sn1 Pt1 60.411(18) . . Pt2 Sn1 Pt1 60.106(16) . . Br2 Sn1 Pt4 75.59(3) . 2_667 Br1 Sn1 Pt4 149.34(4) . 2_667 Pt3 Sn1 Pt4 96.42(2) . 2_667 Pt2 Sn1 Pt4 54.987(15) . 2_667 Pt1 Sn1 Pt4 54.279(14) . 2_667 Br4 Sn2 Br3 97.70(4) . . Br4 Sn2 Pt4 111.05(4) . . Br3 Sn2 Pt4 108.32(4) . . Br4 Sn2 Pt1 128.35(3) . . Br3 Sn2 Pt1 133.82(4) . . Pt4 Sn2 Pt1 62.282(17) . . Br4 Sn2 Pt2 109.31(4) . . Br3 Sn2 Pt2 105.24(4) . . Pt4 Sn2 Pt2 122.23(3) . . Pt1 Sn2 Pt2 60.448(17) . . O7 Sn3 Br5 108.6(4) . . O7 Sn3 Br6 84.2(4) . . Br5 Sn3 Br6 101.05(5) . . O7 Sn3 Pt3 128.1(4) . . Br5 Sn3 Pt3 120.52(6) . . Br6 Sn3 Pt3 101.12(4) . . Br5 Sn3 Br7 88.55(8) . . Br6 Sn3 Br7 89.33(6) . . Pt3 Sn3 Br7 145.75(6) . . O7 Sn3 Pt2 77.7(4) . 2_667 Br5 Sn3 Pt2 120.98(5) . 2_667 Br6 Sn3 Pt2 137.59(4) . 2_667 Pt3 Sn3 Pt2 63.78(2) . 2_667 Br7 Sn3 Pt2 86.49(5) . 2_667 O7 Sn4 Br9 105.7(4) . . O7 Sn4 Br8 88.5(4) . . Br9 Sn4 Br8 100.68(5) . . O7 Sn4 Pt4 117.6(4) . . Br9 Sn4 Pt4 128.15(4) . . Br8 Sn4 Pt4 107.21(4) . . Br9 Sn4 Br7 91.17(6) . . Br8 Sn4 Br7 90.15(6) . . Pt4 Sn4 Br7 130.61(5) . . O7 Sn4 Pt2 79.2(4) . 2_667 Br9 Sn4 Pt2 103.48(4) . 2_667 Br8 Sn4 Pt2 155.07(4) . 2_667 Pt4 Sn4 Pt2 61.43(2) . 2_667 Br7 Sn4 Pt2 83.37(5) . 2_667 Sn3 Br7 Sn4 78.25(7) . . Sn4 O7 Sn3 108.9(7) . . Sn4 O7 H7 125.5 . . Sn3 O7 H7 125.5 . . O2 C2 Pt2 179.1(10) . . O3 C3 Pt3 176.2(10) . . O4 C4 Pt4 177.8(12) . . C119 P1 C107 111.2(3) . . C119 P1 C113 109.5(4) . . C107 P1 C113 110.1(3) . . C119 P1 C101 107.2(4) . . C107 P1 C101 108.1(3) . . C113 P1 C101 110.6(3) . . C102 C101 C106 120.0 . . C102 C101 P1 120.2(4) . . C106 C101 P1 119.7(4) . . C103 C102 C101 120.0 . . C103 C102 H102 120.0 . . C101 C102 H102 120.0 . . C102 C103 C104 120.0 . . C102 C103 H103 120.0 . . C104 C103 H103 120.0 . . C103 C104 C105 120.0 . . C103 C104 H104 120.0 . . C105 C104 H104 120.0 . . C106 C105 C104 120.0 . . C106 C105 H105 120.0 . . C104 C105 H105 120.0 . . C105 C106 C101 120.0 . . C105 C106 H106 120.0 . . C101 C106 H106 120.0 . . C108 C107 C112 120.0 . . C108 C107 P1 120.4(4) . . C112 C107 P1 119.6(4) . . C107 C108 C109 120.0 . . C107 C108 H108 120.0 . . C109 C108 H108 120.0 . . C110 C109 C108 120.0 . . C110 C109 H109 120.0 . . C108 C109 H109 120.0 . . C109 C110 C111 120.0 . . C109 C110 H110 120.0 . . C111 C110 H110 120.0 . . C110 C111 C112 120.0 . . C110 C111 H111 120.0 . . C112 C111 H111 120.0 . . C111 C112 C107 120.0 . . C111 C112 H112 120.0 . . C107 C112 H112 120.0 . . C114 C113 C118 120.0 . . C114 C113 P1 120.7(4) . . C118 C113 P1 119.3(4) . . C115 C114 C113 120.0 . . C115 C114 H114 120.0 . . C113 C114 H114 120.0 . . C114 C115 C116 120.0 . . C114 C115 H115 120.0 . . C116 C115 H115 120.0 . . C117 C116 C115 120.0 . . C117 C116 H116 120.0 . . C115 C116 H116 120.0 . . C118 C117 C116 120.0 . . C118 C117 H117 120.0 . . C116 C117 H117 120.0 . . C117 C118 C113 120.0 . . C117 C118 H118 120.0 . . C113 C118 H118 120.0 . . C120 C119 C124 120.0 . . C120 C119 P1 119.4(4) . . C124 C119 P1 120.4(4) . . C119 C120 C121 120.0 . . C119 C120 H120 120.0 . . C121 C120 H120 120.0 . . C120 C121 C122 120.0 . . C120 C121 H121 120.0 . . C122 C121 H121 120.0 . . C121 C122 C123 120.0 . . C121 C122 H122 120.0 . . C123 C122 H122 120.0 . . C124 C123 C122 120.0 . . C124 C123 H123 120.0 . . C122 C123 H123 120.0 . . C123 C124 C119 120.0 . . C123 C124 H124 120.0 . . C119 C124 H124 120.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pt1 Sn2 2.6811(6) . Pt1 Sn2 2.6811(6) 2_667 Pt1 Pt3 2.7040(4) . Pt1 Pt3 2.7040(4) 2_667 Pt1 Pt2 2.7340(5) 2_667 Pt1 Pt2 2.7341(4) . Pt1 Sn1 2.7389(7) 2_667 Pt1 Sn1 2.7389(7) . Pt1 Pt4 2.7622(5) . Pt1 Pt4 2.7623(5) 2_667 Pt2 C2 1.898(11) . Pt2 Sn1 2.7204(8) . Pt2 Sn2 2.7490(8) . Pt2 Sn3 2.7719(8) 2_667 Pt2 Pt4 2.7886(5) 2_667 Pt2 Sn4 2.8012(9) 2_667 Pt2 Pt3 2.8568(6) 2_667 Pt3 C3 1.866(10) . Pt3 Sn3 2.6307(9) . Pt3 Sn1 2.6327(8) . Pt3 Pt2 2.8568(6) 2_667 Pt4 C4 1.878(11) . Pt4 Sn4 2.6524(9) . Pt4 Sn2 2.6601(8) . Pt4 Pt2 2.7886(6) 2_667 Pt4 Sn1 3.2378(8) 2_667 Sn1 Br2 2.5170(12) . Sn1 Br1 2.5216(12) . Sn1 Pt4 3.2378(8) 2_667 Sn2 Br4 2.5103(12) . Sn2 Br3 2.5138(12) . Sn3 O7 2.183(15) . Sn3 Br5 2.4670(16) . Sn3 Br6 2.5196(13) . Sn3 Br7 2.657(2) . Sn3 Pt2 2.7719(8) 2_667 Sn4 O7 2.043(14) . Sn4 Br9 2.4855(13) . Sn4 Br8 2.5079(14) . Sn4 Br7 2.793(3) . Sn4 Pt2 2.8012(9) 2_667 O7 H7 0.9500 . C2 O2 1.134(13) . C3 O3 1.131(12) . C4 O4 1.125(13) . P1 C119 1.786(6) . P1 C107 1.796(5) . P1 C113 1.800(5) . P1 C101 1.810(6) . C101 C102 1.3900 . C101 C106 1.3900 . C102 C103 1.3900 . C102 H102 0.9500 . C103 C104 1.3900 . C103 H103 0.9500 . C104 C105 1.3900 . C104 H104 0.9500 . C105 C106 1.3900 . C105 H105 0.9500 . C106 H106 0.9500 . C107 C108 1.3900 . C107 C112 1.3900 . C108 C109 1.3900 . C108 H108 0.9500 . C109 C110 1.3900 . C109 H109 0.9500 . C110 C111 1.3900 . C110 H110 0.9500 . C111 C112 1.3900 . C111 H111 0.9500 . C112 H112 0.9500 . C113 C114 1.3900 . C113 C118 1.3900 . C114 C115 1.3900 . C114 H114 0.9500 . C115 C116 1.3900 . C115 H115 0.9500 . C116 C117 1.3900 . C116 H116 0.9500 . C117 C118 1.3900 . C117 H117 0.9500 . C118 H118 0.9500 . C119 C120 1.3900 . C119 C124 1.3900 . C120 C121 1.3900 . C120 H120 0.9500 . C121 C122 1.3900 . C121 H121 0.9500 . C122 C123 1.3900 . C122 H122 0.9500 . C123 C124 1.3900 . C123 H123 0.9500 . C124 H124 0.9500 . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C120 H120 Br9 0.95 2.97 3.785(6) 144.2 1_564 C118 H118 Br7 0.95 2.96 3.885(5) 164.9 2_766 C114 H114 Br1 0.95 3.14 3.936(5) 142.9 . C112 H112 Br6 0.95 3.07 3.809(5) 135.7 . C108 H108 Br2 0.95 2.94 3.875(5) 169.8 2_676 C106 H106 O3 0.95 2.47 3.413(9) 170.1 .