#------------------------------------------------------------------------------ #$Date: 2021-11-23 11:29:42 +0200 (Tue, 23 Nov 2021) $ #$Revision: 270824 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565349.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_1565349 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 67.506(2) _cell_angle_beta 75.358(2) _cell_angle_gamma 76.354(2) _cell_formula_units_Z 1 _cell_length_a 12.3712(13) _cell_length_b 13.8323(15) _cell_length_c 14.2847(16) _cell_measurement_reflns_used 9931 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 29.434 _cell_measurement_theta_min 2.169 _cell_volume 2158.4(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 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 0.0537 _diffrn_reflns_av_unetI/netI 0.0543 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 24925 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.098 _diffrn_reflns_theta_max 25.098 _diffrn_reflns_theta_min 1.823 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 21.505 _exptl_absorpt_correction_T_max 0.0556 _exptl_absorpt_correction_T_min 0.0071 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Data were corrected for Lorentz polarization and absorption effects (empirical absorption corrections SADABS). R(int) = 0.1774 (selected reflections only, before parameter refinement) R(int) = 0.0770 (selected reflections only, after parameter refinement) ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 3.491 _exptl_crystal_description prism _exptl_crystal_F_000 1992 _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.120 _refine_diff_density_max 3.122 _refine_diff_density_min -2.700 _refine_diff_density_rms 0.394 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.113 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 433 _refine_ls_number_reflns 7703 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.113 _refine_ls_R_factor_all 0.0466 _refine_ls_R_factor_gt 0.0421 _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^)+(0.0573P)^2^+26.4923P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1168 _refine_ls_wR_factor_ref 0.1194 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 7047 _reflns_number_total 7703 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ICA-2020-503-119432.cif _cod_data_source_block 3 _cod_original_cell_volume 2158.5(4) _cod_database_code 1565349 _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 0.093 _shelx_estimated_absorpt_t_max 0.182 _shelx_res_file ; p-1.res created by SHELXL-2014/7 TITL p-1_a.res in P-1 CELL 0.71073 12.3712 13.8323 14.2847 67.506 75.358 76.354 ZERR 1.000 0.0013 0.0015 0.0016 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 -3 50.2 omit 0 1 0 L.S. 10 ACTA BOND $H htab FMAP 2 PLAN 30 size 0.21 0.15 0.12 isor .01 o1 TEMP -173 WGHT 0.057300 26.492300 FVAR 0.04165 PT1 7 0.500000 0.500000 0.000000 10.50000 0.01135 0.01127 = 0.01648 -0.00781 -0.00519 0.00122 PT2 7 0.406940 0.440860 0.201724 11.00000 0.01586 0.01259 = 0.01702 -0.00748 -0.00312 -0.00001 PT3 7 0.725090 0.410697 -0.013447 11.00000 0.01141 0.01653 = 0.02514 -0.01178 -0.00565 0.00193 PT4 7 0.575477 0.342700 -0.082645 11.00000 0.01369 0.01104 = 0.01761 -0.00752 -0.00504 0.00101 SN1 6 0.313719 0.587454 0.284749 11.00000 0.02786 0.01535 = 0.01895 -0.00963 0.00081 -0.00166 SN2 6 0.639916 0.546248 0.086971 11.00000 0.01322 0.01498 = 0.02072 -0.00931 -0.00716 0.00002 SN3 6 0.512940 0.292192 0.124302 11.00000 0.01472 0.01098 = 0.01803 -0.00713 -0.00494 0.00108 SN4 6 0.798857 0.243272 -0.072169 11.00000 0.02000 0.01763 = 0.02274 -0.00894 -0.00416 0.00339 eadp br1 o1 part 2 BR1 5 0.212712 0.786770 0.251420 10.50000 0.02740 0.01603 = 0.02164 -0.00797 -0.00018 0.00328 part 1 O1 3 0.204910 0.740872 0.221181 10.50000 0.02740 0.01603 = 0.02164 -0.00797 -0.00018 0.00328 AFIX 43 H1 2 0.167504 0.789565 0.255692 10.50000 -1.20000 AFIX 0 part 0 BR2 5 0.389077 0.597145 0.424636 11.00000 0.06043 0.13507 = 0.05879 -0.07361 0.01134 -0.04637 BR3 5 0.127926 0.526240 0.380616 11.00000 0.02573 0.02529 = 0.04131 -0.01426 0.00146 -0.00268 BR4 5 0.671165 0.465176 0.269765 11.00000 0.02937 0.02184 = 0.02488 -0.00882 -0.01526 -0.00006 BR5 5 0.766148 0.684222 0.025574 11.00000 0.02131 0.02420 = 0.03732 -0.01210 -0.00558 -0.00773 BR6 5 0.670819 0.200286 0.224366 11.00000 0.02743 0.01956 = 0.03086 -0.01025 -0.01734 0.00639 BR7 5 0.412665 0.134469 0.184185 11.00000 0.02963 0.02175 = 0.03147 -0.00910 -0.00369 -0.01015 BR8 5 0.780011 0.055544 0.031087 11.00000 0.03311 0.01905 = 0.02992 -0.00881 -0.00739 0.00199 BR9 5 1.009506 0.229116 -0.123206 11.00000 0.01990 0.03468 = 0.03868 -0.01657 -0.00133 0.00182 C2 1 0.390055 0.339503 0.333719 11.00000 0.01964 0.01880 = 0.02250 -0.00695 -0.00431 0.00384 C3 1 0.861740 0.400423 0.023726 11.00000 0.01793 0.03386 = 0.06627 -0.04054 -0.00642 0.00747 C4 1 0.537147 0.220718 -0.095293 11.00000 0.02542 0.02990 = 0.02335 -0.01570 -0.01154 0.00222 O2 3 0.387948 0.279531 0.412754 11.00000 0.05115 0.02170 = 0.02009 0.00082 0.00024 0.00005 O3 3 0.944262 0.396079 0.047448 11.00000 0.02159 0.07420 = 0.09785 -0.05960 -0.02255 0.01203 O4 3 0.515994 0.152438 -0.102311 11.00000 0.05597 0.01924 = 0.05546 -0.02081 -0.02217 -0.00977 P1 4 0.139116 0.109543 0.574502 11.00000 0.02976 0.01668 = 0.02141 -0.00768 -0.00874 -0.00547 C101 1 0.236517 0.003955 0.537955 11.00000 0.03740 0.01717 = 0.01494 -0.00242 -0.01736 -0.00031 C102 1 0.343066 0.025864 0.479331 11.00000 0.04014 0.01280 = 0.04392 -0.01427 -0.02550 0.00893 AFIX 43 H102 2 0.363963 0.093210 0.462354 11.00000 -1.20000 AFIX 0 C103 1 0.418548 -0.052619 0.445970 11.00000 0.04605 0.02971 = 0.05460 -0.02652 -0.02060 -0.00472 AFIX 43 H103 2 0.491253 -0.039531 0.406440 11.00000 -1.20000 AFIX 0 C104 1 0.384619 -0.149583 0.471995 11.00000 0.05097 0.02857 = 0.04737 -0.02665 -0.02006 0.00069 AFIX 43 H104 2 0.434883 -0.203187 0.449574 11.00000 -1.20000 AFIX 0 C105 1 0.279031 -0.170258 0.529994 11.00000 0.04577 0.01951 = 0.05450 -0.01581 -0.02658 -0.00248 AFIX 43 H105 2 0.257463 -0.237133 0.546079 11.00000 -1.20000 AFIX 0 C106 1 0.205984 -0.094858 0.564049 11.00000 0.04260 0.01355 = 0.02661 -0.00594 -0.01929 -0.00165 AFIX 43 H106 2 0.134525 -0.109844 0.605440 11.00000 -1.20000 AFIX 0 C107 1 0.212669 0.169198 0.627339 11.00000 0.02628 0.01768 = 0.01457 -0.00725 0.00118 -0.01220 C108 1 0.188521 0.277275 0.607334 11.00000 0.03018 0.01223 = 0.01930 -0.00300 -0.00690 -0.00040 AFIX 43 H108 2 0.134977 0.320682 0.564969 11.00000 -1.20000 AFIX 0 C109 1 0.243989 0.320187 0.650328 11.00000 0.03217 0.01533 = 0.03737 -0.01616 -0.00750 -0.00328 AFIX 43 H109 2 0.229028 0.394467 0.636525 11.00000 -1.20000 AFIX 0 C110 1 0.320835 0.258186 0.713016 11.00000 0.03628 0.02606 = 0.02944 -0.01258 -0.01117 -0.00251 AFIX 43 H110 2 0.356229 0.289675 0.743496 11.00000 -1.20000 AFIX 0 C111 1 0.346217 0.152117 0.731430 11.00000 0.04321 0.02001 = 0.03329 -0.01555 -0.01516 -0.00519 AFIX 43 H111 2 0.401159 0.109282 0.772478 11.00000 -1.20000 AFIX 0 C112 1 0.289751 0.107676 0.688678 11.00000 0.03960 0.01890 = 0.03280 -0.01177 -0.00772 -0.00802 AFIX 43 H112 2 0.305085 0.033410 0.702392 11.00000 -1.20000 AFIX 0 C113 1 0.082830 0.208421 0.465461 11.00000 0.02038 0.01886 = 0.02196 -0.00952 -0.00309 0.00512 C114 1 -0.015251 0.275189 0.479947 11.00000 0.03038 0.02600 = 0.03010 -0.01609 -0.01223 0.00714 AFIX 43 H114 2 -0.053829 0.268382 0.548182 11.00000 -1.20000 AFIX 0 C115 1 -0.060537 0.353268 0.397279 11.00000 0.02799 0.03369 = 0.03430 -0.01820 -0.01115 -0.00129 AFIX 43 H115 2 -0.128872 0.399576 0.407995 11.00000 -1.20000 AFIX 0 C116 1 -0.002950 0.360445 0.300729 11.00000 0.03982 0.02583 = 0.03700 -0.00176 -0.01816 -0.01011 AFIX 43 H116 2 -0.032649 0.412159 0.243110 11.00000 -1.20000 AFIX 0 C117 1 0.098345 0.294155 0.283864 11.00000 0.03387 0.06751 = 0.02255 -0.02059 0.00111 -0.00113 AFIX 43 H117 2 0.136955 0.301132 0.215605 11.00000 -1.20000 AFIX 0 C118 1 0.141071 0.220398 0.364562 11.00000 0.03637 0.03868 = 0.02551 -0.01295 -0.01641 0.00671 AFIX 43 H118 2 0.210937 0.176159 0.353372 11.00000 -1.20000 AFIX 0 C119 1 0.025906 0.049230 0.669524 11.00000 0.03502 0.01937 = 0.02159 -0.00355 -0.00198 -0.01641 C120 1 0.038582 0.002751 0.770450 11.00000 0.02378 0.02238 = 0.03935 -0.00786 -0.01279 0.00126 AFIX 43 H120 2 0.104317 0.007382 0.790409 11.00000 -1.20000 AFIX 0 C121 1 -0.042815 -0.050059 0.842207 11.00000 0.04592 0.03350 = 0.02204 -0.01002 -0.00113 -0.00533 AFIX 43 H121 2 -0.033639 -0.083072 0.912112 11.00000 -1.20000 AFIX 0 C122 1 -0.140058 -0.055550 0.812646 11.00000 0.07397 0.05361 = 0.03572 -0.00141 -0.01391 -0.04521 AFIX 43 H122 2 -0.197420 -0.091775 0.862647 11.00000 -1.20000 AFIX 0 C123 1 -0.152573 -0.009020 0.712266 11.00000 0.09074 0.13522 = 0.03646 -0.01141 -0.01678 -0.08758 AFIX 43 H123 2 -0.218931 -0.012113 0.692222 11.00000 -1.20000 AFIX 0 C124 1 -0.068312 0.042804 0.639515 11.00000 0.08289 0.08023 = 0.01932 -0.00127 -0.01536 -0.06151 AFIX 43 H124 2 -0.075706 0.073799 0.569078 11.00000 -1.20000 AFIX 0 HKLF 4 REM p-1_a.res in P-1 REM R1 = 0.0421 for 7047 Fo > 4sig(Fo) and 0.0466 for all 7703 data REM 433 parameters refined using 6 restraints END WGHT 0.0573 26.4906 REM Instructions for potential hydrogen bonds HTAB C102 O2 HTAB C108 Br3 EQIV $1 -x+1, -y, -z+1 HTAB C112 Br6_$1 EQIV $2 -x, -y+1, -z+1 HTAB C114 Br1_$2 HTAB C118 Br7 HTAB C120 Br8_$1 REM Highest difference peak 3.122, deepest hole -2.700, 1-sigma level 0.394 Q1 1 0.4630 0.4725 0.0573 11.00000 0.05 3.12 Q2 1 0.5368 0.3119 -0.0225 11.00000 0.05 3.00 Q3 1 0.2726 0.7772 0.2932 11.00000 0.05 2.95 Q4 1 0.4428 0.4644 0.1437 11.00000 0.05 2.75 Q5 1 0.7612 0.4374 -0.0754 11.00000 0.05 2.56 Q6 1 0.3771 0.4119 0.2645 11.00000 0.05 2.12 Q7 1 0.6111 0.3667 -0.1417 11.00000 0.05 2.10 Q8 1 0.7607 0.3162 -0.0536 11.00000 0.05 2.02 Q9 1 0.5430 0.3166 0.0594 11.00000 0.05 1.95 Q10 1 0.3559 0.5006 0.1991 11.00000 0.05 1.74 Q11 1 0.6745 0.5762 0.0260 11.00000 0.05 1.70 Q12 1 0.8372 0.3754 -0.0759 11.00000 0.05 1.67 Q13 1 0.6697 0.4583 -0.0118 11.00000 0.05 1.64 Q14 1 0.3424 0.6177 0.2222 11.00000 0.05 1.64 Q15 1 0.5226 0.4017 -0.0806 11.00000 0.05 1.63 Q16 1 0.6937 0.3802 0.0558 11.00000 0.05 1.61 Q17 1 0.6203 0.4637 -0.0575 11.00000 0.05 1.58 Q18 1 0.4739 0.2594 0.1828 11.00000 0.05 1.53 Q19 1 0.1796 0.5374 0.4085 11.00000 0.05 1.51 Q20 1 0.4552 0.3468 0.1248 11.00000 0.05 1.49 Q21 1 0.3612 0.6406 0.3929 11.00000 0.05 1.48 Q22 1 0.5981 0.5202 0.1544 11.00000 0.05 1.48 Q23 1 0.9674 0.3173 -0.2185 11.00000 0.05 1.44 Q24 1 0.3987 0.5219 0.4370 11.00000 0.05 1.41 Q25 1 0.3020 0.4788 0.2546 11.00000 0.05 1.40 Q26 1 0.0427 0.4961 0.2335 11.00000 0.05 1.40 Q27 1 0.6265 0.4618 0.0385 11.00000 0.05 1.35 Q28 1 0.6812 0.3014 -0.1228 11.00000 0.05 1.35 Q29 1 -0.2676 -0.1967 0.9203 11.00000 0.05 1.35 Q30 1 0.5599 0.6349 0.0182 11.00000 0.05 1.31 ; 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 0.0000 0.01212(14) Uani 1 2 d S . P . . Pt2 Pt 0.40694(3) 0.44086(3) 0.20172(3) 0.01479(12) Uani 1 1 d . . . . . Pt3 Pt 0.72509(3) 0.41070(3) -0.01345(3) 0.01656(12) Uani 1 1 d . . . . . Pt4 Pt 0.57548(3) 0.34270(3) -0.08264(3) 0.01341(12) Uani 1 1 d . . . . . Sn1 Sn 0.31372(7) 0.58745(6) 0.28475(6) 0.02085(19) Uani 1 1 d . . . . . Sn2 Sn 0.63992(6) 0.54625(6) 0.08697(6) 0.01493(17) Uani 1 1 d . . . . . Sn3 Sn 0.51294(6) 0.29219(6) 0.12430(5) 0.01409(17) Uani 1 1 d . . . . . Sn4 Sn 0.79886(7) 0.24327(6) -0.07217(6) 0.02059(18) Uani 1 1 d . . . . . Br1 Br 0.2127(2) 0.78677(18) 0.25142(17) 0.0233(5) Uani 0.5 1 d . . P A 2 O1 O 0.2049(14) 0.7409(14) 0.2212(12) 0.0233(5) Uani 0.5 1 d . U P A 1 H1 H 0.1675 0.7896 0.2557 0.028 Uiso 0.5 1 calc R U P A 1 Br2 Br 0.38908(16) 0.5971(2) 0.42464(14) 0.0710(7) Uani 1 1 d . . . . . Br3 Br 0.12793(11) 0.52624(10) 0.38062(10) 0.0316(3) Uani 1 1 d . . . . . Br4 Br 0.67117(10) 0.46518(9) 0.26976(9) 0.0238(3) Uani 1 1 d . . . . . Br5 Br 0.76615(10) 0.68422(10) 0.02557(10) 0.0263(3) Uani 1 1 d . . . . . Br6 Br 0.67082(10) 0.20029(9) 0.22437(9) 0.0249(3) Uani 1 1 d . . . . . Br7 Br 0.41267(11) 0.13447(10) 0.18418(9) 0.0269(3) Uani 1 1 d . . . . . Br8 Br 0.78001(11) 0.05554(10) 0.03109(9) 0.0280(3) Uani 1 1 d . . . . . Br9 Br 1.00951(11) 0.22912(11) -0.12321(10) 0.0317(3) Uani 1 1 d . . . . . C2 C 0.3901(10) 0.3395(9) 0.3337(9) 0.021(2) Uani 1 1 d . . . . . C3 C 0.8617(11) 0.4004(11) 0.0237(12) 0.034(3) Uani 1 1 d . . . . . C4 C 0.5371(10) 0.2207(10) -0.0953(9) 0.024(3) Uani 1 1 d . . . . . O2 O 0.3879(9) 0.2795(7) 0.4128(6) 0.036(2) Uani 1 1 d . . . . . O3 O 0.9443(9) 0.3961(10) 0.0474(10) 0.057(3) Uani 1 1 d . . . . . O4 O 0.5160(9) 0.1524(7) -0.1023(8) 0.038(2) Uani 1 1 d . . . . . P1 P 0.1391(3) 0.1095(2) 0.5745(2) 0.0211(6) Uani 1 1 d . . . . . C101 C 0.2365(11) 0.0040(9) 0.5380(8) 0.022(3) Uani 1 1 d . . . . . C102 C 0.3431(12) 0.0259(10) 0.4793(10) 0.030(3) Uani 1 1 d . . . . . H102 H 0.3640 0.0932 0.4624 0.036 Uiso 1 1 calc R U . . . C103 C 0.4185(13) -0.0526(11) 0.4460(12) 0.038(3) Uani 1 1 d . . . . . H103 H 0.4913 -0.0395 0.4064 0.045 Uiso 1 1 calc R U . . . C104 C 0.3846(13) -0.1496(11) 0.4720(11) 0.037(3) Uani 1 1 d . . . . . H104 H 0.4349 -0.2032 0.4496 0.045 Uiso 1 1 calc R U . . . C105 C 0.2790(13) -0.1703(11) 0.5300(11) 0.036(3) Uani 1 1 d . . . . . H105 H 0.2575 -0.2371 0.5461 0.043 Uiso 1 1 calc R U . . . C106 C 0.2060(12) -0.0949(9) 0.5640(9) 0.026(3) Uani 1 1 d . . . . . H106 H 0.1345 -0.1098 0.6054 0.031 Uiso 1 1 calc R U . . . C107 C 0.2127(10) 0.1692(9) 0.6273(8) 0.018(2) Uani 1 1 d . . . . . C108 C 0.1885(10) 0.2773(9) 0.6073(8) 0.021(2) Uani 1 1 d . . . . . H108 H 0.1350 0.3207 0.5650 0.026 Uiso 1 1 calc R U . . . C109 C 0.2440(11) 0.3202(10) 0.6503(10) 0.026(3) Uani 1 1 d . . . . . H109 H 0.2290 0.3945 0.6365 0.031 Uiso 1 1 calc R U . . . C110 C 0.3208(12) 0.2582(10) 0.7130(10) 0.029(3) Uani 1 1 d . . . . . H110 H 0.3562 0.2897 0.7435 0.035 Uiso 1 1 calc R U . . . C111 C 0.3462(12) 0.1521(10) 0.7314(10) 0.029(3) Uani 1 1 d . . . . . H111 H 0.4012 0.1093 0.7725 0.034 Uiso 1 1 calc R U . . . C112 C 0.2898(12) 0.1077(10) 0.6887(10) 0.029(3) Uani 1 1 d . . . . . H112 H 0.3051 0.0334 0.7024 0.034 Uiso 1 1 calc R U . . . C113 C 0.0828(10) 0.2084(9) 0.4655(9) 0.021(2) Uani 1 1 d . . . . . C114 C -0.0153(11) 0.2752(10) 0.4799(10) 0.028(3) Uani 1 1 d . . . . . H114 H -0.0538 0.2684 0.5482 0.033 Uiso 1 1 calc R U . . . C115 C -0.0605(11) 0.3533(11) 0.3973(10) 0.030(3) Uani 1 1 d . . . . . H115 H -0.1289 0.3996 0.4080 0.035 Uiso 1 1 calc R U . . . C116 C -0.0030(12) 0.3604(11) 0.3007(11) 0.034(3) Uani 1 1 d . . . . . H116 H -0.0326 0.4122 0.2431 0.041 Uiso 1 1 calc R U . . . C117 C 0.0983(12) 0.2942(14) 0.2839(10) 0.042(4) Uani 1 1 d . . . . . H117 H 0.1370 0.3011 0.2156 0.051 Uiso 1 1 calc R U . . . C118 C 0.1411(12) 0.2204(12) 0.3646(10) 0.033(3) Uani 1 1 d . . . . . H118 H 0.2109 0.1762 0.3534 0.040 Uiso 1 1 calc R U . . . C119 C 0.0259(11) 0.0492(10) 0.6695(9) 0.025(3) Uani 1 1 d . . . . . C120 C 0.0386(11) 0.0028(10) 0.7704(10) 0.029(3) Uani 1 1 d . . . . . H120 H 0.1043 0.0074 0.7904 0.035 Uiso 1 1 calc R U . . . C121 C -0.0428(12) -0.0501(11) 0.8422(10) 0.035(3) Uani 1 1 d . . . . . H121 H -0.0336 -0.0831 0.9121 0.042 Uiso 1 1 calc R U . . . C122 C -0.1401(16) -0.0556(14) 0.8126(11) 0.052(5) Uani 1 1 d . . . . . H122 H -0.1974 -0.0918 0.8626 0.062 Uiso 1 1 calc R U . . . C123 C -0.1526(18) -0.009(2) 0.7123(13) 0.079(8) Uani 1 1 d . . . . . H123 H -0.2189 -0.0121 0.6922 0.095 Uiso 1 1 calc R U . . . C124 C -0.0683(16) 0.0428(15) 0.6395(10) 0.056(5) Uani 1 1 d . . . . . H124 H -0.0757 0.0738 0.5691 0.067 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 0.0114(3) 0.0113(3) 0.0165(3) -0.0078(2) -0.0052(2) 0.0012(2) Pt2 0.0159(2) 0.0126(2) 0.0170(2) -0.00748(17) -0.00312(16) -0.00001(17) Pt3 0.0114(2) 0.0165(2) 0.0251(2) -0.01178(18) -0.00565(16) 0.00193(17) Pt4 0.0137(2) 0.0110(2) 0.0176(2) -0.00752(16) -0.00504(15) 0.00101(16) Sn1 0.0279(4) 0.0153(4) 0.0189(4) -0.0096(3) 0.0008(3) -0.0017(3) Sn2 0.0132(4) 0.0150(4) 0.0207(4) -0.0093(3) -0.0072(3) 0.0000(3) Sn3 0.0147(4) 0.0110(4) 0.0180(4) -0.0071(3) -0.0049(3) 0.0011(3) Sn4 0.0200(4) 0.0176(4) 0.0227(4) -0.0089(3) -0.0042(3) 0.0034(3) Br1 0.0274(12) 0.0160(12) 0.0216(11) -0.0080(9) -0.0002(9) 0.0033(9) O1 0.0274(12) 0.0160(12) 0.0216(11) -0.0080(9) -0.0002(9) 0.0033(9) Br2 0.0604(11) 0.135(2) 0.0588(10) -0.0736(13) 0.0113(9) -0.0464(13) Br3 0.0257(6) 0.0253(7) 0.0413(7) -0.0143(6) 0.0015(5) -0.0027(5) Br4 0.0294(6) 0.0218(6) 0.0249(6) -0.0088(5) -0.0153(5) -0.0001(5) Br5 0.0213(6) 0.0242(6) 0.0373(7) -0.0121(5) -0.0056(5) -0.0077(5) Br6 0.0274(6) 0.0196(6) 0.0309(6) -0.0102(5) -0.0173(5) 0.0064(5) Br7 0.0296(7) 0.0217(6) 0.0315(6) -0.0091(5) -0.0037(5) -0.0101(5) Br8 0.0331(7) 0.0190(6) 0.0299(6) -0.0088(5) -0.0074(5) 0.0020(5) Br9 0.0199(6) 0.0347(7) 0.0387(7) -0.0166(6) -0.0013(5) 0.0018(5) C2 0.020(6) 0.019(6) 0.022(6) -0.007(5) -0.004(5) 0.004(5) C3 0.018(7) 0.034(8) 0.066(9) -0.041(7) -0.006(6) 0.007(6) C4 0.025(6) 0.030(7) 0.023(6) -0.016(5) -0.012(5) 0.002(5) O2 0.051(6) 0.022(5) 0.020(5) 0.001(4) 0.000(4) 0.000(4) O3 0.022(5) 0.074(9) 0.098(9) -0.060(8) -0.023(6) 0.012(5) O4 0.056(7) 0.019(5) 0.055(6) -0.021(5) -0.022(5) -0.010(5) P1 0.0298(17) 0.0167(15) 0.0214(14) -0.0077(12) -0.0087(12) -0.0055(13) C101 0.037(7) 0.017(6) 0.015(5) -0.002(5) -0.017(5) 0.000(5) C102 0.040(8) 0.013(6) 0.044(8) -0.014(6) -0.026(6) 0.009(5) C103 0.046(9) 0.030(8) 0.055(9) -0.027(7) -0.021(7) -0.005(7) C104 0.051(9) 0.029(8) 0.047(8) -0.027(7) -0.020(7) 0.001(7) C105 0.046(9) 0.020(7) 0.054(9) -0.016(6) -0.027(7) -0.002(6) C106 0.043(8) 0.014(6) 0.027(6) -0.006(5) -0.019(5) -0.002(5) C107 0.026(6) 0.018(6) 0.015(5) -0.007(4) 0.001(4) -0.012(5) C108 0.030(7) 0.012(6) 0.019(6) -0.003(4) -0.007(5) 0.000(5) C109 0.032(7) 0.015(6) 0.037(7) -0.016(5) -0.008(5) -0.003(5) C110 0.036(7) 0.026(7) 0.029(6) -0.013(5) -0.011(6) -0.003(6) C111 0.043(8) 0.020(7) 0.033(7) -0.016(5) -0.015(6) -0.005(6) C112 0.040(8) 0.019(7) 0.033(7) -0.012(5) -0.008(6) -0.008(6) C113 0.020(6) 0.019(6) 0.022(6) -0.010(5) -0.003(5) 0.005(5) C114 0.030(7) 0.026(7) 0.030(6) -0.016(5) -0.012(5) 0.007(6) C115 0.028(7) 0.034(8) 0.034(7) -0.018(6) -0.011(5) -0.001(6) C116 0.040(8) 0.026(7) 0.037(7) -0.002(6) -0.018(6) -0.010(6) C117 0.034(8) 0.068(11) 0.023(7) -0.021(7) 0.001(6) -0.001(8) C118 0.036(8) 0.039(8) 0.026(6) -0.013(6) -0.016(6) 0.007(6) C119 0.035(7) 0.019(6) 0.022(6) -0.004(5) -0.002(5) -0.016(6) C120 0.024(7) 0.022(7) 0.039(7) -0.008(6) -0.013(5) 0.001(5) C121 0.046(9) 0.033(8) 0.022(6) -0.010(6) -0.001(6) -0.005(7) C122 0.074(12) 0.054(11) 0.036(8) -0.001(7) -0.014(8) -0.045(10) C123 0.091(15) 0.14(2) 0.036(9) -0.011(10) -0.017(9) -0.088(16) C124 0.083(13) 0.080(13) 0.019(7) -0.001(7) -0.015(7) -0.062(11) 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_665 . Sn2 Pt1 Pt2 75.785(19) 2_665 2_665 Sn2 Pt1 Pt2 104.216(19) . 2_665 Sn2 Pt1 Pt2 104.217(19) 2_665 . Sn2 Pt1 Pt2 75.783(19) . . Pt2 Pt1 Pt2 180.0 2_665 . Sn2 Pt1 Pt4 61.053(19) 2_665 . Sn2 Pt1 Pt4 118.947(19) . . Pt2 Pt1 Pt4 63.414(14) 2_665 . Pt2 Pt1 Pt4 116.587(14) . . Sn2 Pt1 Pt4 118.947(19) 2_665 2_665 Sn2 Pt1 Pt4 61.053(19) . 2_665 Pt2 Pt1 Pt4 116.585(13) 2_665 2_665 Pt2 Pt1 Pt4 63.414(13) . 2_665 Pt4 Pt1 Pt4 179.999(17) . 2_665 Sn2 Pt1 Sn3 85.21(2) 2_665 . Sn2 Pt1 Sn3 94.78(2) . . Pt2 Pt1 Sn3 122.073(17) 2_665 . Pt2 Pt1 Sn3 57.928(17) . . Pt4 Pt1 Sn3 59.503(19) . . Pt4 Pt1 Sn3 120.498(19) 2_665 . Sn2 Pt1 Sn3 94.79(2) 2_665 2_665 Sn2 Pt1 Sn3 85.21(2) . 2_665 Pt2 Pt1 Sn3 57.928(17) 2_665 2_665 Pt2 Pt1 Sn3 122.071(17) . 2_665 Pt4 Pt1 Sn3 120.498(19) . 2_665 Pt4 Pt1 Sn3 59.501(19) 2_665 2_665 Sn3 Pt1 Sn3 180.0 . 2_665 Sn2 Pt1 Pt3 58.445(19) 2_665 2_665 Sn2 Pt1 Pt3 121.555(19) . 2_665 Pt2 Pt1 Pt3 106.964(13) 2_665 2_665 Pt2 Pt1 Pt3 73.037(13) . 2_665 Pt4 Pt1 Pt3 119.047(12) . 2_665 Pt4 Pt1 Pt3 60.953(12) 2_665 2_665 Sn3 Pt1 Pt3 108.053(18) . 2_665 Sn3 Pt1 Pt3 71.947(18) 2_665 2_665 Sn2 Pt1 Pt3 121.553(19) 2_665 . Sn2 Pt1 Pt3 58.447(19) . . Pt2 Pt1 Pt3 73.035(13) 2_665 . Pt2 Pt1 Pt3 106.964(13) . . Pt4 Pt1 Pt3 60.952(12) . . Pt4 Pt1 Pt3 119.048(12) 2_665 . Sn3 Pt1 Pt3 71.947(18) . . Sn3 Pt1 Pt3 108.053(18) 2_665 . Pt3 Pt1 Pt3 180.0 2_665 . C2 Pt2 Sn1 88.5(4) . . C2 Pt2 Sn3 90.2(4) . . Sn1 Pt2 Sn3 175.93(3) . . C2 Pt2 Pt1 151.2(4) . . Sn1 Pt2 Pt1 119.07(2) . . Sn3 Pt2 Pt1 61.742(19) . . C2 Pt2 Pt4 145.9(4) . 2_665 Sn1 Pt2 Pt4 60.45(2) . 2_665 Sn3 Pt2 Pt4 119.79(2) . 2_665 Pt1 Pt2 Pt4 58.885(12) . 2_665 C3 Pt3 Sn4 92.2(4) . . C3 Pt3 Sn2 86.8(4) . . Sn4 Pt3 Sn2 167.09(3) . . C3 Pt3 Pt1 146.1(4) . . Sn4 Pt3 Pt1 120.54(2) . . Sn2 Pt3 Pt1 59.257(17) . . C3 Pt3 Pt4 154.0(4) . . Sn4 Pt3 Pt4 61.90(2) . . Sn2 Pt3 Pt4 117.84(2) . . Pt1 Pt3 Pt4 59.020(13) . . C3 Pt3 Sn3 127.9(5) . . Sn4 Pt3 Sn3 85.80(2) . . Sn2 Pt3 Sn3 84.66(2) . . Pt1 Pt3 Sn3 53.652(16) . . Pt4 Pt3 Sn3 53.009(18) . . C4 Pt4 Sn3 98.6(3) . . C4 Pt4 Pt1 144.8(4) . . Sn3 Pt4 Pt1 60.292(18) . . C4 Pt4 Sn2 93.9(4) . 2_665 Sn3 Pt4 Sn2 84.30(2) . 2_665 Pt1 Pt4 Sn2 58.533(17) . 2_665 C4 Pt4 Sn1 93.6(3) . 2_665 Sn3 Pt4 Sn1 164.56(3) . 2_665 Pt1 Pt4 Sn1 113.20(2) . 2_665 Sn2 Pt4 Sn1 104.47(3) 2_665 2_665 C4 Pt4 Pt3 144.5(4) . . Sn3 Pt4 Pt3 71.88(2) . . Pt1 Pt4 Pt3 60.028(13) . . Sn2 Pt4 Pt3 118.14(2) 2_665 . Sn1 Pt4 Pt3 92.71(2) 2_665 . C4 Pt4 Sn4 91.2(4) . . Sn3 Pt4 Sn4 93.78(3) . . Pt1 Pt4 Sn4 116.32(2) . . Sn2 Pt4 Sn4 174.78(3) 2_665 . Sn1 Pt4 Sn4 76.35(3) 2_665 . Pt3 Pt4 Sn4 56.64(2) . . C4 Pt4 Pt2 139.2(3) . 2_665 Sn3 Pt4 Pt2 117.23(2) . 2_665 Pt1 Pt4 Pt2 57.700(14) . 2_665 Sn2 Pt4 Pt2 72.21(2) 2_665 2_665 Sn1 Pt4 Pt2 55.739(19) 2_665 2_665 Pt3 Pt4 Pt2 70.323(16) . 2_665 Sn4 Pt4 Pt2 104.56(2) . 2_665 O1 Sn1 Br2 107.8(5) . . O1 Sn1 Br3 83.4(4) . . Br2 Sn1 Br3 101.11(6) . . O1 Sn1 Pt2 129.1(5) . . Br2 Sn1 Pt2 120.47(7) . . Br3 Sn1 Pt2 101.17(4) . . Br2 Sn1 Br1 88.60(8) . . Br3 Sn1 Br1 89.29(7) . . Pt2 Sn1 Br1 145.73(6) . . O1 Sn1 Pt4 78.8(4) . 2_665 Br2 Sn1 Pt4 120.92(5) . 2_665 Br3 Sn1 Pt4 137.58(5) . 2_665 Pt2 Sn1 Pt4 63.82(2) . 2_665 Br1 Sn1 Pt4 86.43(5) . 2_665 Br5 Sn2 Br4 97.66(5) . . Br5 Sn2 Pt3 108.48(4) . . Br4 Sn2 Pt3 111.02(4) . . Br5 Sn2 Pt1 133.85(4) . . Br4 Sn2 Pt1 128.35(4) . . Pt3 Sn2 Pt1 62.297(19) . . Br5 Sn2 Pt4 105.19(4) . 2_665 Br4 Sn2 Pt4 109.27(4) . 2_665 Pt3 Sn2 Pt4 122.23(3) . 2_665 Pt1 Sn2 Pt4 60.413(18) . 2_665 Br6 Sn3 Br7 96.30(5) . . Br6 Sn3 Pt2 103.97(4) . . Br7 Sn3 Pt2 114.27(4) . . Br6 Sn3 Pt4 114.93(4) . . Br7 Sn3 Pt4 105.51(4) . . Pt2 Sn3 Pt4 119.64(3) . . Br6 Sn3 Pt1 121.91(4) . . Br7 Sn3 Pt1 141.78(4) . . Pt2 Sn3 Pt1 60.331(19) . . Pt4 Sn3 Pt1 60.205(18) . . Br6 Sn3 Pt3 75.52(4) . . Br7 Sn3 Pt3 149.29(4) . . Pt2 Sn3 Pt3 96.43(2) . . Pt4 Sn3 Pt3 55.111(17) . . Pt1 Sn3 Pt3 54.401(15) . . O1 Sn4 Br8 105.1(5) 2_665 . O1 Sn4 Br9 87.5(5) 2_665 . Br8 Sn4 Br9 100.50(5) . . O1 Sn4 Pt3 118.9(5) 2_665 . Br8 Sn4 Pt3 128.07(4) . . Br9 Sn4 Pt3 107.26(4) . . Br8 Sn4 Br1 91.22(6) . 2_665 Br9 Sn4 Br1 90.22(6) . 2_665 Pt3 Sn4 Br1 130.68(6) . 2_665 O1 Sn4 Pt4 80.6(5) 2_665 . Br8 Sn4 Pt4 103.58(4) . . Br9 Sn4 Pt4 155.18(5) . . Pt3 Sn4 Pt4 61.46(2) . . Br1 Sn4 Pt4 83.35(5) 2_665 . Sn1 Br1 Sn4 78.18(7) . 2_665 Sn4 O1 Sn1 106.4(8) 2_665 . Sn4 O1 H1 126.8 2_665 . Sn1 O1 H1 126.8 . . O2 C2 Pt2 174.8(11) . . O3 C3 Pt3 178.3(12) . . O4 C4 Pt4 179.8(13) . . C119 P1 C113 109.4(6) . . C119 P1 C107 110.9(5) . . C113 P1 C107 110.0(6) . . C119 P1 C101 106.5(6) . . C113 P1 C101 111.1(5) . . C107 P1 C101 108.9(6) . . C106 C101 C102 120.6(12) . . C106 C101 P1 121.5(10) . . C102 C101 P1 118.0(9) . . C101 C102 C103 119.4(12) . . C101 C102 H102 120.3 . . C103 C102 H102 120.3 . . C104 C103 C102 118.5(14) . . C104 C103 H103 120.8 . . C102 C103 H103 120.8 . . C103 C104 C105 121.6(14) . . C103 C104 H104 119.2 . . C105 C104 H104 119.2 . . C106 C105 C104 120.2(13) . . C106 C105 H105 119.9 . . C104 C105 H105 119.9 . . C105 C106 C101 119.8(13) . . C105 C106 H106 120.1 . . C101 C106 H106 120.1 . . C112 C107 C108 120.2(11) . . C112 C107 P1 120.3(9) . . C108 C107 P1 119.5(9) . . C109 C108 C107 118.2(11) . . C109 C108 H108 120.9 . . C107 C108 H108 120.9 . . C108 C109 C110 121.6(12) . . C108 C109 H109 119.2 . . C110 C109 H109 119.2 . . C111 C110 C109 120.3(12) . . C111 C110 H110 119.9 . . C109 C110 H110 119.9 . . C110 C111 C112 118.5(13) . . C110 C111 H111 120.8 . . C112 C111 H111 120.8 . . C107 C112 C111 121.1(12) . . C107 C112 H112 119.4 . . C111 C112 H112 119.4 . . C114 C113 C118 118.9(12) . . C114 C113 P1 120.3(9) . . C118 C113 P1 120.7(9) . . C113 C114 C115 121.8(12) . . C113 C114 H114 119.1 . . C115 C114 H114 119.1 . . C116 C115 C114 117.4(13) . . C116 C115 H115 121.3 . . C114 C115 H115 121.3 . . C115 C116 C117 121.9(13) . . C115 C116 H116 119.0 . . C117 C116 H116 119.0 . . C118 C117 C116 119.7(13) . . C118 C117 H117 120.2 . . C116 C117 H117 120.2 . . C117 C118 C113 120.2(13) . . C117 C118 H118 119.9 . . C113 C118 H118 119.9 . . C120 C119 C124 120.6(11) . . C120 C119 P1 119.3(10) . . C124 C119 P1 119.9(10) . . C121 C120 C119 120.1(12) . . C121 C120 H120 120.0 . . C119 C120 H120 120.0 . . C120 C121 C122 119.7(13) . . C120 C121 H121 120.1 . . C122 C121 H121 120.1 . . C123 C122 C121 120.0(14) . . C123 C122 H122 120.0 . . C121 C122 H122 120.0 . . C122 C123 C124 119.8(15) . . C122 C123 H123 120.1 . . C124 C123 H123 120.1 . . C119 C124 C123 119.7(13) . . C119 C124 H124 120.1 . . C123 C124 H124 120.1 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pt1 Sn2 2.6770(7) 2_665 Pt1 Sn2 2.6771(7) . Pt1 Pt2 2.6947(5) 2_665 Pt1 Pt2 2.6947(5) . Pt1 Pt4 2.7293(5) . Pt1 Pt4 2.7294(5) 2_665 Pt1 Sn3 2.7317(8) . Pt1 Sn3 2.7317(8) 2_665 Pt1 Pt3 2.7577(5) 2_665 Pt1 Pt3 2.7577(5) . Pt2 C2 1.866(12) . Pt2 Sn1 2.6256(9) . Pt2 Sn3 2.6280(8) . Pt2 Pt4 2.8509(6) 2_665 Pt3 C3 1.855(13) . Pt3 Sn4 2.6461(9) . Pt3 Sn2 2.6543(8) . Pt3 Pt4 2.7830(6) . Pt3 Sn3 3.2246(9) . Pt4 C4 1.939(13) . Pt4 Sn3 2.7100(9) . Pt4 Sn2 2.7465(9) 2_665 Pt4 Sn1 2.7636(9) 2_665 Pt4 Sn4 2.7945(9) . Pt4 Pt2 2.8509(6) 2_665 Sn1 O1 2.222(17) . Sn1 Br2 2.4669(18) . Sn1 Br3 2.5130(15) . Sn1 Br1 2.657(2) . Sn1 Pt4 2.7636(9) 2_665 Sn2 Br5 2.5067(13) . Sn2 Br4 2.5081(13) . Sn2 Pt4 2.7465(9) 2_665 Sn3 Br6 2.5147(13) . Sn3 Br7 2.5185(13) . Sn4 O1 2.066(17) 2_665 Sn4 Br8 2.4807(14) . Sn4 Br9 2.5038(15) . Sn4 Br1 2.789(3) 2_665 Br1 Sn4 2.789(3) 2_665 O1 Sn4 2.066(17) 2_665 O1 H1 0.9500 . C2 O2 1.115(14) . C3 O3 1.136(17) . C4 O4 1.083(15) . P1 C119 1.795(12) . P1 C113 1.803(12) . P1 C107 1.805(11) . P1 C101 1.815(13) . C101 C106 1.390(17) . C101 C102 1.402(19) . C102 C103 1.404(19) . C102 H102 0.9500 . C103 C104 1.385(19) . C103 H103 0.9500 . C104 C105 1.39(2) . C104 H104 0.9500 . C105 C106 1.365(19) . C105 H105 0.9500 . C106 H106 0.9500 . C107 C112 1.368(18) . C107 C108 1.383(16) . C108 C109 1.373(17) . C108 H108 0.9500 . C109 C110 1.378(18) . C109 H109 0.9500 . C110 C111 1.360(18) . C110 H110 0.9500 . C111 C112 1.394(17) . C111 H111 0.9500 . C112 H112 0.9500 . C113 C114 1.363(17) . C113 C118 1.404(17) . C114 C115 1.396(18) . C114 H114 0.9500 . C115 C116 1.361(19) . C115 H115 0.9500 . C116 C117 1.39(2) . C116 H116 0.9500 . C117 C118 1.34(2) . C117 H117 0.9500 . C118 H118 0.9500 . C119 C120 1.369(18) . C119 C124 1.371(19) . C120 C121 1.360(19) . C120 H120 0.9500 . C121 C122 1.40(2) . C121 H121 0.9500 . C122 C123 1.36(2) . C122 H122 0.9500 . C123 C124 1.38(2) . C123 H123 0.9500 . C124 H124 0.9500 .