#------------------------------------------------------------------------------ #$Date: 2020-04-21 04:57:05 +0300 (Tue, 21 Apr 2020) $ #$Revision: 250973 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240355.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_7240355 loop_ _publ_author_name 'Mehring, Michael' 'Preda, Ana Maria' 'Scholz, Sebastian' 'Krasowska, Malgorzata' 'Bhattacharyya, Kalishankar' 'Toma, Ana Maria' 'Silvestru, Cristian' 'Korb, Marcus' 'Rueffer, Tobias' 'Lang, Heinrich' 'Auer, Alexander A.' _publ_section_title ; Evaluation of bismuth-based dispersion energy donors -- synthesis, structure and theoretical study of 2-biphenylbismuth(III) derivatives ; _journal_name_full 'Physical Chemistry Chemical Physics' _journal_paper_doi 10.1039/C9CP06924K _journal_year 2020 _chemical_formula_sum 'C36 H27 Sb' _chemical_formula_weight 581.32 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _audit_update_record ; 2020-04-03 deposited with the CCDC. 2020-04-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 109.442(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.0086(7) _cell_length_b 20.2781(14) _cell_length_c 13.7772(10) _cell_measurement_reflns_used 9791 _cell_measurement_temperature 100 _cell_measurement_theta_max 25.6084 _cell_measurement_theta_min 2.9488 _cell_volume 2636.7(3) _computing_cell_refinement 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_data_collection 'APEX3 v2017.3-0' _computing_data_reduction 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'bruker venture d8' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0301 _diffrn_reflns_av_unetI/netI 0.0219 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 27264 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.615 _diffrn_reflns_theta_min 3.222 _exptl_absorpt_coefficient_mu 1.070 _exptl_absorpt_correction_T_max 0.74 _exptl_absorpt_correction_T_min 0.66 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.464 _exptl_crystal_description block _exptl_crystal_F_000 1176 _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.300 _refine_diff_density_max 0.485 _refine_diff_density_min -0.431 _refine_diff_density_rms 0.062 _refine_ls_extinction_coef 0.0051(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 335 _refine_ls_number_reflns 4957 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.045 _refine_ls_R_factor_all 0.0205 _refine_ls_R_factor_gt 0.0187 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+2.0195P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0469 _refine_ls_wR_factor_ref 0.0481 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4650 _reflns_number_total 4957 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9cp06924k2.cif _cod_data_source_block shelx_CCDC4 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7240355 _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 0.706 _shelx_estimated_absorpt_t_max 0.740 _shelxl_version_number 2013-4 _shelx_res_file ; TITL mo_AP420_0m_a.res in P2(1)/n CELL 0.71073 10.0086 20.2781 13.7772 90.000 109.442 90.000 ZERR 4.00 0.0007 0.0014 0.0010 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H SB UNIT 144 108 4 MERG 2 OMIT 0 2 1 OMIT 1 2 0 OMIT -1 2 1 OMIT -1 1 1 OMIT 0 0 2 FMAP 2 PLAN 20 SIZE 0.300 0.300 0.350 ACTA 50.00 BOND $H L.S. 5 TEMP -173.15 WGHT 0.019600 2.019500 EXTI 0.005096 FVAR 0.45722 C1 1 0.598150 0.637995 0.373788 11.00000 0.01202 0.01282 = 0.01605 -0.00235 0.00479 -0.00178 C2 1 0.519051 0.695907 0.347645 11.00000 0.01418 0.01453 = 0.01794 -0.00004 0.00310 -0.00020 AFIX 43 H00V 2 0.492528 0.711898 0.279017 11.00000 -1.20000 AFIX 0 C3 1 0.478407 0.730581 0.420048 11.00000 0.01377 0.01276 = 0.02559 -0.00267 0.00412 0.00188 AFIX 43 H00P 2 0.423092 0.769496 0.400498 11.00000 -1.20000 AFIX 0 C4 1 0.518399 0.708508 0.520712 11.00000 0.02009 0.02052 = 0.02202 -0.00732 0.00832 0.00075 AFIX 43 H009 2 0.490562 0.732055 0.570460 11.00000 -1.20000 AFIX 0 C5 1 0.599413 0.651755 0.548379 11.00000 0.02431 0.02209 = 0.01576 -0.00091 0.00661 0.00320 AFIX 43 H00H 2 0.627765 0.636887 0.617673 11.00000 -1.20000 AFIX 0 C6 1 0.639990 0.616125 0.476229 11.00000 0.01413 0.01430 = 0.01713 -0.00088 0.00500 -0.00077 C7 1 0.729480 0.556093 0.511797 11.00000 0.02005 0.01677 = 0.01282 0.00214 0.00819 0.00382 C8 1 0.869018 0.562677 0.576969 11.00000 0.01909 0.01864 = 0.02063 0.00169 0.00785 0.00118 AFIX 43 H00U 2 0.907011 0.605445 0.596866 11.00000 -1.20000 AFIX 0 C9 1 0.953245 0.507753 0.613215 11.00000 0.01798 0.02646 = 0.02293 0.00474 0.00712 0.00508 AFIX 43 H00W 2 1.048505 0.513010 0.657140 11.00000 -1.20000 AFIX 0 C10 1 0.898400 0.445183 0.585336 11.00000 0.02588 0.02085 = 0.02471 0.00732 0.01230 0.00862 AFIX 43 H00M 2 0.955876 0.407430 0.610041 11.00000 -1.20000 AFIX 0 C11 1 0.759616 0.437889 0.521384 11.00000 0.03136 0.01500 = 0.02805 0.00118 0.00948 0.00235 AFIX 43 H00A 2 0.721598 0.394974 0.502883 11.00000 -1.20000 AFIX 0 C12 1 0.675392 0.492905 0.483998 11.00000 0.02260 0.01828 = 0.01972 0.00041 0.00398 0.00155 AFIX 43 H00N 2 0.580598 0.487432 0.439329 11.00000 -1.20000 AFIX 0 C13 1 0.507036 0.513452 0.219611 11.00000 0.01459 0.01338 = 0.01289 0.00104 0.00411 -0.00096 C14 1 0.381245 0.521030 0.241541 11.00000 0.01669 0.01665 = 0.01630 0.00113 0.00652 0.00186 AFIX 43 H00L 2 0.364586 0.560884 0.271919 11.00000 -1.20000 AFIX 0 C15 1 0.280186 0.471279 0.219671 11.00000 0.01431 0.02309 = 0.02105 0.00464 0.00746 -0.00068 AFIX 43 H00K 2 0.194839 0.477221 0.234530 11.00000 -1.20000 AFIX 0 C16 1 0.304650 0.412927 0.176043 11.00000 0.01652 0.01686 = 0.02431 0.00356 0.00336 -0.00569 AFIX 43 H00R 2 0.236097 0.378646 0.161325 11.00000 -1.20000 AFIX 0 C17 1 0.428643 0.404395 0.153818 11.00000 0.02090 0.01219 = 0.01973 -0.00005 0.00404 -0.00031 AFIX 43 H00D 2 0.444408 0.364308 0.123617 11.00000 -1.20000 AFIX 0 C18 1 0.530751 0.454200 0.175405 11.00000 0.01493 0.01419 = 0.01314 0.00274 0.00358 0.00113 C19 1 0.663227 0.442086 0.151464 11.00000 0.01479 0.01280 = 0.01608 -0.00559 0.00302 -0.00090 C20 1 0.754717 0.391118 0.200648 11.00000 0.02297 0.01561 = 0.02137 -0.00237 0.00587 0.00198 AFIX 43 H002 2 0.734292 0.365510 0.251730 11.00000 -1.20000 AFIX 0 C21 1 0.875105 0.377591 0.175531 11.00000 0.02077 0.02220 = 0.02786 -0.00768 0.00266 0.00694 AFIX 43 H00B 2 0.936485 0.342752 0.209278 11.00000 -1.20000 AFIX 0 C22 1 0.906049 0.414792 0.101302 11.00000 0.01688 0.03020 = 0.02788 -0.01322 0.00816 0.00014 AFIX 43 H00I 2 0.987845 0.405106 0.083508 11.00000 -1.20000 AFIX 0 C23 1 0.817795 0.465907 0.053340 11.00000 0.02204 0.02757 = 0.02021 -0.00668 0.01035 -0.00474 AFIX 43 H00S 2 0.839791 0.491767 0.003171 11.00000 -1.20000 AFIX 0 C24 1 0.696617 0.479852 0.078000 11.00000 0.01829 0.01760 = 0.01852 -0.00234 0.00588 0.00043 AFIX 43 H00E 2 0.636493 0.515194 0.044689 11.00000 -1.20000 AFIX 0 C25 1 0.586542 0.654815 0.142825 11.00000 0.01631 0.01380 = 0.01131 -0.00051 0.00397 0.00075 C26 1 0.440601 0.662736 0.095330 11.00000 0.01484 0.02027 = 0.01543 -0.00180 0.00395 -0.00071 AFIX 43 H00O 2 0.377745 0.631393 0.107921 11.00000 -1.20000 AFIX 0 C27 1 0.385723 0.715432 0.030196 11.00000 0.01653 0.02560 = 0.01541 -0.00226 0.00195 0.00377 AFIX 43 H00T 2 0.286178 0.720054 -0.001511 11.00000 -1.20000 AFIX 0 C28 1 0.476925 0.761381 0.011557 11.00000 0.02567 0.01988 = 0.01883 0.00509 0.00505 0.00676 AFIX 43 H00Q 2 0.439886 0.798420 -0.031146 11.00000 -1.20000 AFIX 0 C29 1 0.622562 0.753173 0.055425 11.00000 0.02264 0.01807 = 0.02270 0.00510 0.00915 -0.00008 AFIX 43 H00F 2 0.684709 0.784199 0.041181 11.00000 -1.20000 AFIX 0 C30 1 0.678468 0.699791 0.120222 11.00000 0.01747 0.01512 = 0.01336 -0.00152 0.00539 0.00078 C31 1 0.835490 0.690401 0.161760 11.00000 0.01633 0.01283 = 0.01704 0.00449 0.00790 -0.00199 C32 1 0.921824 0.728972 0.241342 11.00000 0.02034 0.01704 = 0.01800 -0.00205 0.00660 0.00152 AFIX 43 H00X 2 0.880757 0.761829 0.271716 11.00000 -1.20000 AFIX 0 C33 1 1.067640 0.719894 0.276856 11.00000 0.01946 0.02037 = 0.01936 -0.00257 0.00265 -0.00202 AFIX 43 H011 2 1.125602 0.746489 0.331441 11.00000 -1.20000 AFIX 0 C34 1 1.129031 0.672353 0.233233 11.00000 0.01512 0.02050 = 0.02253 0.00385 0.00627 0.00069 AFIX 43 H010 2 1.228945 0.666671 0.257063 11.00000 -1.20000 AFIX 0 C35 1 1.044199 0.633207 0.154837 11.00000 0.02195 0.01988 = 0.02477 -0.00164 0.01163 0.00246 AFIX 43 H00Y 2 1.085687 0.600031 0.125339 11.00000 -1.20000 AFIX 0 C36 1 0.898247 0.642260 0.119024 11.00000 0.02020 0.01564 = 0.02107 -0.00366 0.00828 -0.00293 AFIX 43 H00Z 2 0.840630 0.615316 0.064791 11.00000 -1.20000 AFIX 0 SB1 3 0.676077 0.585200 0.266478 11.00000 0.01054 0.01075 = 0.01320 0.00023 0.00437 0.00050 HKLF 4 REM mo_AP420_0m_a.res in P2(1)/n REM R1 = 0.0187 for 4650 Fo > 4sig(Fo) and 0.0205 for all 4957 data REM 335 parameters refined using 0 restraints END WGHT 0.0194 2.0371 REM Highest difference peak 0.485, deepest hole -0.431, 1-sigma level 0.062 Q1 1 0.9695 0.5858 0.1989 11.00000 0.05 0.49 Q2 1 0.5953 0.4472 0.1609 11.00000 0.05 0.37 Q3 1 0.8239 0.7438 0.2351 11.00000 0.05 0.32 Q4 1 0.6137 0.6298 0.1888 11.00000 0.05 0.30 Q5 1 0.5957 0.6219 0.4206 11.00000 0.05 0.30 Q6 1 0.8792 0.7156 0.1836 11.00000 0.05 0.29 Q7 1 0.7144 0.5237 0.4775 11.00000 0.05 0.28 Q8 1 0.5396 0.6638 0.3607 11.00000 0.05 0.27 Q9 1 1.0922 0.6924 0.2548 11.00000 0.05 0.27 Q10 1 0.8335 0.3927 0.2069 11.00000 0.05 0.27 Q11 1 0.6183 0.6248 0.3283 11.00000 0.05 0.26 Q12 1 0.7366 0.4663 0.4876 11.00000 0.05 0.26 Q13 1 0.7026 0.5809 0.2049 11.00000 0.05 0.26 Q14 1 0.4813 0.4331 0.1557 11.00000 0.05 0.26 Q15 1 0.6814 0.4644 0.1227 11.00000 0.05 0.25 Q16 1 0.3758 0.4098 0.1774 11.00000 0.05 0.25 Q17 1 0.6946 0.4127 0.1661 11.00000 0.05 0.25 Q18 1 0.5073 0.6651 0.1157 11.00000 0.05 0.25 Q19 1 0.5129 0.4848 0.1831 11.00000 0.05 0.25 Q20 1 0.9726 0.6334 0.1471 11.00000 0.05 0.24 ; _shelx_res_checksum 96134 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.59815(17) 0.63800(8) 0.37379(12) 0.0136(3) Uani 1 1 d . . . . . C2 C 0.51905(18) 0.69591(8) 0.34765(13) 0.0161(3) Uani 1 1 d . . . . . H00V H 0.4925 0.7119 0.2790 0.019 Uiso 1 1 calc R U . . . C3 C 0.47841(18) 0.73058(8) 0.42005(14) 0.0180(3) Uani 1 1 d . . . . . H00P H 0.4231 0.7695 0.4005 0.022 Uiso 1 1 calc R U . . . C4 C 0.51840(19) 0.70851(9) 0.52071(14) 0.0205(4) Uani 1 1 d . . . . . H009 H 0.4906 0.7321 0.5705 0.025 Uiso 1 1 calc R U . . . C5 C 0.5994(2) 0.65176(9) 0.54838(13) 0.0207(4) Uani 1 1 d . . . . . H00H H 0.6278 0.6369 0.6177 0.025 Uiso 1 1 calc R U . . . C6 C 0.63999(17) 0.61612(8) 0.47623(13) 0.0152(3) Uani 1 1 d . . . . . C7 C 0.72948(18) 0.55609(8) 0.51180(12) 0.0159(3) Uani 1 1 d . . . . . C8 C 0.86902(19) 0.56268(9) 0.57697(13) 0.0191(4) Uani 1 1 d . . . . . H00U H 0.9070 0.6054 0.5969 0.023 Uiso 1 1 calc R U . . . C9 C 0.9532(2) 0.50775(9) 0.61322(14) 0.0224(4) Uani 1 1 d . . . . . H00W H 1.0485 0.5130 0.6571 0.027 Uiso 1 1 calc R U . . . C10 C 0.8984(2) 0.44518(9) 0.58534(14) 0.0228(4) Uani 1 1 d . . . . . H00M H 0.9559 0.4074 0.6100 0.027 Uiso 1 1 calc R U . . . C11 C 0.7596(2) 0.43789(9) 0.52138(15) 0.0249(4) Uani 1 1 d . . . . . H00A H 0.7216 0.3950 0.5029 0.030 Uiso 1 1 calc R U . . . C12 C 0.6754(2) 0.49291(9) 0.48400(14) 0.0210(4) Uani 1 1 d . . . . . H00N H 0.5806 0.4874 0.4393 0.025 Uiso 1 1 calc R U . . . C13 C 0.50704(17) 0.51345(8) 0.21961(12) 0.0137(3) Uani 1 1 d . . . . . C14 C 0.38124(18) 0.52103(8) 0.24154(13) 0.0163(3) Uani 1 1 d . . . . . H00L H 0.3646 0.5609 0.2719 0.020 Uiso 1 1 calc R U . . . C15 C 0.28019(19) 0.47128(9) 0.21967(13) 0.0191(4) Uani 1 1 d . . . . . H00K H 0.1948 0.4772 0.2345 0.023 Uiso 1 1 calc R U . . . C16 C 0.30465(19) 0.41293(8) 0.17604(14) 0.0201(4) Uani 1 1 d . . . . . H00R H 0.2361 0.3786 0.1613 0.024 Uiso 1 1 calc R U . . . C17 C 0.42864(19) 0.40439(8) 0.15382(14) 0.0183(4) Uani 1 1 d . . . . . H00D H 0.4444 0.3643 0.1236 0.022 Uiso 1 1 calc R U . . . C18 C 0.53075(18) 0.45420(8) 0.17541(12) 0.0144(3) Uani 1 1 d . . . . . C19 C 0.66323(18) 0.44209(8) 0.15146(12) 0.0151(3) Uani 1 1 d . . . . . C20 C 0.75472(19) 0.39112(9) 0.20065(14) 0.0204(4) Uani 1 1 d . . . . . H002 H 0.7343 0.3655 0.2517 0.024 Uiso 1 1 calc R U . . . C21 C 0.8751(2) 0.37759(9) 0.17553(15) 0.0250(4) Uani 1 1 d . . . . . H00B H 0.9365 0.3428 0.2093 0.030 Uiso 1 1 calc R U . . . C22 C 0.9060(2) 0.41479(9) 0.10130(15) 0.0248(4) Uani 1 1 d . . . . . H00I H 0.9878 0.4051 0.0835 0.030 Uiso 1 1 calc R U . . . C23 C 0.8178(2) 0.46591(9) 0.05334(14) 0.0224(4) Uani 1 1 d . . . . . H00S H 0.8398 0.4918 0.0032 0.027 Uiso 1 1 calc R U . . . C24 C 0.69662(19) 0.47985(9) 0.07800(13) 0.0182(3) Uani 1 1 d . . . . . H00E H 0.6365 0.5152 0.0447 0.022 Uiso 1 1 calc R U . . . C25 C 0.58654(18) 0.65481(8) 0.14282(12) 0.0140(3) Uani 1 1 d . . . . . C26 C 0.44060(18) 0.66274(9) 0.09533(13) 0.0171(3) Uani 1 1 d . . . . . H00O H 0.3777 0.6314 0.1079 0.021 Uiso 1 1 calc R U . . . C27 C 0.38572(19) 0.71543(9) 0.03020(13) 0.0200(4) Uani 1 1 d . . . . . H00T H 0.2862 0.7201 -0.0015 0.024 Uiso 1 1 calc R U . . . C28 C 0.4769(2) 0.76138(9) 0.01156(14) 0.0220(4) Uani 1 1 d . . . . . H00Q H 0.4399 0.7984 -0.0311 0.026 Uiso 1 1 calc R U . . . C29 C 0.62256(19) 0.75317(9) 0.05543(14) 0.0207(4) Uani 1 1 d . . . . . H00F H 0.6847 0.7842 0.0412 0.025 Uiso 1 1 calc R U . . . C30 C 0.67847(18) 0.69979(8) 0.12022(12) 0.0152(3) Uani 1 1 d . . . . . C31 C 0.83549(18) 0.69040(8) 0.16176(13) 0.0148(3) Uani 1 1 d . . . . . C32 C 0.92182(19) 0.72897(8) 0.24134(13) 0.0184(4) Uani 1 1 d . . . . . H00X H 0.8808 0.7618 0.2717 0.022 Uiso 1 1 calc R U . . . C33 C 1.06764(19) 0.71989(9) 0.27686(14) 0.0207(4) Uani 1 1 d . . . . . H011 H 1.1256 0.7465 0.3314 0.025 Uiso 1 1 calc R U . . . C34 C 1.12903(19) 0.67235(9) 0.23323(14) 0.0194(4) Uani 1 1 d . . . . . H010 H 1.2289 0.6667 0.2571 0.023 Uiso 1 1 calc R U . . . C35 C 1.0442(2) 0.63321(9) 0.15484(14) 0.0212(4) Uani 1 1 d . . . . . H00Y H 1.0857 0.6000 0.1253 0.025 Uiso 1 1 calc R U . . . C36 C 0.89825(19) 0.64226(8) 0.11902(14) 0.0186(4) Uani 1 1 d . . . . . H00Z H 0.8406 0.6153 0.0648 0.022 Uiso 1 1 calc R U . . . Sb1 Sb 0.67608(2) 0.58520(2) 0.26648(2) 0.01139(6) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0120(8) 0.0128(8) 0.0161(8) -0.0023(6) 0.0048(6) -0.0018(6) C2 0.0142(8) 0.0145(8) 0.0179(8) 0.0000(6) 0.0031(7) -0.0002(6) C3 0.0138(8) 0.0128(8) 0.0256(9) -0.0027(7) 0.0041(7) 0.0019(6) C4 0.0201(9) 0.0205(9) 0.0220(9) -0.0073(7) 0.0083(7) 0.0007(7) C5 0.0243(9) 0.0221(9) 0.0158(8) -0.0009(7) 0.0066(7) 0.0032(7) C6 0.0141(8) 0.0143(8) 0.0171(8) -0.0009(6) 0.0050(7) -0.0008(6) C7 0.0200(9) 0.0168(8) 0.0128(8) 0.0021(6) 0.0082(7) 0.0038(7) C8 0.0191(9) 0.0186(9) 0.0206(9) 0.0017(7) 0.0078(7) 0.0012(7) C9 0.0180(9) 0.0265(10) 0.0229(9) 0.0047(7) 0.0071(7) 0.0051(7) C10 0.0259(10) 0.0209(9) 0.0247(9) 0.0073(7) 0.0123(8) 0.0086(7) C11 0.0314(11) 0.0150(9) 0.0280(10) 0.0012(7) 0.0095(8) 0.0023(8) C12 0.0226(9) 0.0183(9) 0.0197(9) 0.0004(7) 0.0040(7) 0.0016(7) C13 0.0146(8) 0.0134(8) 0.0129(8) 0.0010(6) 0.0041(6) -0.0010(6) C14 0.0167(8) 0.0167(8) 0.0163(8) 0.0011(6) 0.0065(7) 0.0019(7) C15 0.0143(8) 0.0231(9) 0.0210(9) 0.0046(7) 0.0075(7) -0.0007(7) C16 0.0165(9) 0.0169(9) 0.0243(9) 0.0036(7) 0.0034(7) -0.0057(6) C17 0.0209(9) 0.0122(8) 0.0197(9) -0.0001(6) 0.0040(7) -0.0003(7) C18 0.0149(8) 0.0142(8) 0.0131(8) 0.0027(6) 0.0036(6) 0.0011(6) C19 0.0148(8) 0.0128(8) 0.0161(8) -0.0056(6) 0.0030(7) -0.0009(6) C20 0.0230(9) 0.0156(8) 0.0214(9) -0.0024(7) 0.0059(7) 0.0020(7) C21 0.0208(9) 0.0222(9) 0.0279(10) -0.0077(8) 0.0027(8) 0.0069(7) C22 0.0169(9) 0.0302(11) 0.0279(10) -0.0132(8) 0.0082(8) 0.0001(7) C23 0.0220(9) 0.0276(10) 0.0202(9) -0.0067(7) 0.0103(8) -0.0047(8) C24 0.0183(9) 0.0176(8) 0.0185(8) -0.0023(7) 0.0059(7) 0.0004(7) C25 0.0163(8) 0.0138(8) 0.0113(7) -0.0005(6) 0.0040(6) 0.0008(6) C26 0.0148(8) 0.0203(9) 0.0154(8) -0.0018(7) 0.0040(7) -0.0007(7) C27 0.0165(9) 0.0256(9) 0.0154(8) -0.0023(7) 0.0020(7) 0.0038(7) C28 0.0257(10) 0.0199(9) 0.0188(9) 0.0051(7) 0.0050(7) 0.0068(7) C29 0.0226(9) 0.0181(9) 0.0227(9) 0.0051(7) 0.0092(7) -0.0001(7) C30 0.0175(8) 0.0151(8) 0.0134(8) -0.0015(6) 0.0054(7) 0.0008(7) C31 0.0163(8) 0.0128(8) 0.0170(8) 0.0045(6) 0.0079(7) -0.0020(6) C32 0.0203(9) 0.0170(8) 0.0180(8) -0.0020(7) 0.0066(7) 0.0015(7) C33 0.0195(9) 0.0204(9) 0.0194(9) -0.0026(7) 0.0026(7) -0.0020(7) C34 0.0151(8) 0.0205(9) 0.0225(9) 0.0038(7) 0.0063(7) 0.0007(7) C35 0.0219(9) 0.0199(9) 0.0248(9) -0.0016(7) 0.0116(8) 0.0025(7) C36 0.0202(9) 0.0156(8) 0.0211(9) -0.0037(7) 0.0083(7) -0.0029(7) Sb1 0.01054(7) 0.01075(7) 0.01320(7) 0.00023(4) 0.00437(5) 0.00050(4) 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' Sb Sb -0.5866 1.5461 '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 C1 C6 118.64(15) . . ? C2 C1 Sb1 122.77(12) . . ? C6 C1 Sb1 118.33(12) . . ? C3 C2 C1 121.20(16) . . ? C3 C2 H00V 119.4 . . ? C1 C2 H00V 119.4 . . ? C4 C3 C2 120.03(16) . . ? C4 C3 H00P 120.0 . . ? C2 C3 H00P 120.0 . . ? C3 C4 C5 119.46(16) . . ? C3 C4 H009 120.3 . . ? C5 C4 H009 120.3 . . ? C4 C5 C6 121.11(16) . . ? C4 C5 H00H 119.4 . . ? C6 C5 H00H 119.4 . . ? C5 C6 C1 119.53(15) . . ? C5 C6 C7 118.26(15) . . ? C1 C6 C7 122.20(14) . . ? C8 C7 C12 118.66(16) . . ? C8 C7 C6 119.76(16) . . ? C12 C7 C6 121.55(16) . . ? C9 C8 C7 120.96(17) . . ? C9 C8 H00U 119.5 . . ? C7 C8 H00U 119.5 . . ? C10 C9 C8 119.93(18) . . ? C10 C9 H00W 120.0 . . ? C8 C9 H00W 120.0 . . ? C11 C10 C9 119.73(17) . . ? C11 C10 H00M 120.1 . . ? C9 C10 H00M 120.1 . . ? C10 C11 C12 120.46(18) . . ? C10 C11 H00A 119.8 . . ? C12 C11 H00A 119.8 . . ? C11 C12 C7 120.25(18) . . ? C11 C12 H00N 119.9 . . ? C7 C12 H00N 119.9 . . ? C14 C13 C18 118.88(15) . . ? C14 C13 Sb1 122.24(12) . . ? C18 C13 Sb1 118.54(12) . . ? C15 C14 C13 121.11(16) . . ? C15 C14 H00L 119.4 . . ? C13 C14 H00L 119.4 . . ? C16 C15 C14 119.57(16) . . ? C16 C15 H00K 120.2 . . ? C14 C15 H00K 120.2 . . ? C17 C16 C15 120.24(16) . . ? C17 C16 H00R 119.9 . . ? C15 C16 H00R 119.9 . . ? C16 C17 C18 120.58(16) . . ? C16 C17 H00D 119.7 . . ? C18 C17 H00D 119.7 . . ? C17 C18 C13 119.63(15) . . ? C17 C18 C19 118.41(15) . . ? C13 C18 C19 121.96(15) . . ? C24 C19 C20 118.76(16) . . ? C24 C19 C18 121.05(15) . . ? C20 C19 C18 120.17(15) . . ? C21 C20 C19 120.57(17) . . ? C21 C20 H002 119.7 . . ? C19 C20 H002 119.7 . . ? C22 C21 C20 120.15(17) . . ? C22 C21 H00B 119.9 . . ? C20 C21 H00B 119.9 . . ? C23 C22 C21 119.84(17) . . ? C23 C22 H00I 120.1 . . ? C21 C22 H00I 120.1 . . ? C22 C23 C24 120.42(17) . . ? C22 C23 H00S 119.8 . . ? C24 C23 H00S 119.8 . . ? C23 C24 C19 120.24(17) . . ? C23 C24 H00E 119.9 . . ? C19 C24 H00E 119.9 . . ? C26 C25 C30 118.84(15) . . ? C26 C25 Sb1 122.57(12) . . ? C30 C25 Sb1 117.96(12) . . ? C27 C26 C25 121.28(16) . . ? C27 C26 H00O 119.4 . . ? C25 C26 H00O 119.4 . . ? C26 C27 C28 119.64(17) . . ? C26 C27 H00T 120.2 . . ? C28 C27 H00T 120.2 . . ? C27 C28 C29 119.92(16) . . ? C27 C28 H00Q 120.0 . . ? C29 C28 H00Q 120.0 . . ? C28 C29 C30 120.67(16) . . ? C28 C29 H00F 119.7 . . ? C30 C29 H00F 119.7 . . ? C29 C30 C25 119.56(16) . . ? C29 C30 C31 119.34(15) . . ? C25 C30 C31 121.07(15) . . ? C32 C31 C36 118.60(16) . . ? C32 C31 C30 121.93(15) . . ? C36 C31 C30 119.47(15) . . ? C33 C32 C31 120.54(16) . . ? C33 C32 H00X 119.7 . . ? C31 C32 H00X 119.7 . . ? C34 C33 C32 120.40(17) . . ? C34 C33 H011 119.8 . . ? C32 C33 H011 119.8 . . ? C35 C34 C33 119.60(17) . . ? C35 C34 H010 120.2 . . ? C33 C34 H010 120.2 . . ? C34 C35 C36 120.11(16) . . ? C34 C35 H00Y 119.9 . . ? C36 C35 H00Y 119.9 . . ? C35 C36 C31 120.74(16) . . ? C35 C36 H00Z 119.6 . . ? C31 C36 H00Z 119.6 . . ? C13 Sb1 C25 97.25(6) . . ? C13 Sb1 C1 96.46(6) . . ? C25 Sb1 C1 93.78(6) . . ? 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 C1 C2 1.395(2) . ? C1 C6 1.404(2) . ? C1 Sb1 2.1698(16) . ? C2 C3 1.387(2) . ? C2 H00V 0.9500 . ? C3 C4 1.384(3) . ? C3 H00P 0.9500 . ? C4 C5 1.386(3) . ? C4 H009 0.9500 . ? C5 C6 1.394(2) . ? C5 H00H 0.9500 . ? C6 C7 1.494(2) . ? C7 C8 1.393(3) . ? C7 C12 1.394(2) . ? C8 C9 1.386(3) . ? C8 H00U 0.9500 . ? C9 C10 1.385(3) . ? C9 H00W 0.9500 . ? C10 C11 1.383(3) . ? C10 H00M 0.9500 . ? C11 C12 1.390(3) . ? C11 H00A 0.9500 . ? C12 H00N 0.9500 . ? C13 C14 1.398(2) . ? C13 C18 1.403(2) . ? C13 Sb1 2.1608(16) . ? C14 C15 1.389(2) . ? C14 H00L 0.9500 . ? C15 C16 1.385(3) . ? C15 H00K 0.9500 . ? C16 C17 1.384(3) . ? C16 H00R 0.9500 . ? C17 C18 1.397(2) . ? C17 H00D 0.9500 . ? C18 C19 1.489(2) . ? C19 C24 1.396(2) . ? C19 C20 1.397(2) . ? C20 C21 1.387(3) . ? C20 H002 0.9500 . ? C21 C22 1.386(3) . ? C21 H00B 0.9500 . ? C22 C23 1.379(3) . ? C22 H00I 0.9500 . ? C23 C24 1.393(2) . ? C23 H00S 0.9500 . ? C24 H00E 0.9500 . ? C25 C26 1.397(2) . ? C25 C30 1.402(2) . ? C25 Sb1 2.1637(16) . ? C26 C27 1.386(2) . ? C26 H00O 0.9500 . ? C27 C28 1.387(3) . ? C27 H00T 0.9500 . ? C28 C29 1.390(3) . ? C28 H00Q 0.9500 . ? C29 C30 1.396(2) . ? C29 H00F 0.9500 . ? C30 C31 1.495(2) . ? C31 C32 1.389(2) . ? C31 C36 1.393(2) . ? C32 C33 1.388(3) . ? C32 H00X 0.9500 . ? C33 C34 1.383(3) . ? C33 H011 0.9500 . ? C34 C35 1.381(3) . ? C34 H010 0.9500 . ? C35 C36 1.390(3) . ? C35 H00Y 0.9500 . ? C36 H00Z 0.9500 . ?