#------------------------------------------------------------------------------ #$Date: 2017-11-21 10:50:44 +0200 (Tue, 21 Nov 2017) $ #$Revision: 203412 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/30/7043023.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_7043023 loop_ _publ_author_name 'Hill, Anthony' 'Ward, Jas S.' _publ_section_title ; Synthetic and Structural Studies of Phosphine Coordinated Boronium Salts ; _journal_name_full 'Dalton Trans.' _journal_paper_doi 10.1039/C7DT01023K _journal_year 2017 _chemical_compound_source 'Research School of Chemistry' _chemical_formula_moiety 'C26 H49 B1 Br1 P2, Br, 0.5(C1 H2 Cl2)' _chemical_formula_sum 'C26.5 H50 B Br2 Cl P2' _chemical_formula_weight 636.70 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _audit_update_record ; 2013-06-07 deposited with the CCDC. 2017-05-12 downloaded from the CCDC. ; _cell_angle_alpha 102.0817(13) _cell_angle_beta 99.8011(10) _cell_angle_gamma 92.5268(11) _cell_formula_units_Z 4 _cell_length_a 11.8318(3) _cell_length_b 13.6868(3) _cell_length_c 20.5375(4) _cell_measurement_reflns_used 100672 _cell_measurement_temperature 200 _cell_measurement_theta_max 27 _cell_measurement_theta_min 2.55 _cell_volume 3193.71(13) _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 2001).' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_molecular_graphics 'Ortep-3 for windows (Farrugia, 1997)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 200 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device Area _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.057 _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 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 66125 _diffrn_reflns_theta_full 26.978 _diffrn_reflns_theta_max 27.529 _diffrn_reflns_theta_min 2.718 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.735 _exptl_absorpt_correction_T_max 0.695 _exptl_absorpt_correction_T_min 0.597 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details ; Gaussian integration (Coppens, 1970) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.324 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1324 _exptl_crystal_size_max 0.280 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.160 _platon_squeeze_details ; ; _refine_diff_density_max 1.12 _refine_diff_density_min -1.55 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.9776 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 586 _refine_ls_number_reflns 14574 _refine_ls_number_restraints 247 _refine_ls_R_factor_all 0.0706 _refine_ls_R_factor_gt 0.0473 _refine_ls_shift/su_max 0.0009927 _refine_ls_shift/su_mean 0.0001392 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 3.99P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1320 _refine_ls_wR_factor_gt 0.1182 _refine_ls_wR_factor_ref 0.1320 _reflns_limit_h_max 15 _reflns_limit_h_min -15 _reflns_limit_k_max 17 _reflns_limit_k_min -17 _reflns_limit_l_max 26 _reflns_limit_l_min 0 _reflns_number_gt 10760 _reflns_number_total 14614 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 3.42 _oxford_diffrn_Wilson_scale 12.70 _oxford_refine_ls_r_factor_ref 0.0706 _oxford_refine_ls_scale 0.3598(3) _oxford_reflns_number_all 14574 _oxford_reflns_threshold_expression_ref I>-10.0\s(I) _cod_data_source_file c7dt01023k2.cif _cod_data_source_block 1 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. '_atom_sites_solution_primary' value 'Direct' changed to 'direct' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 2017-11-16 Z value and formula fixed to values more according to usual chemical conventions. miguel ; _cod_original_formula_sum 'C53 H100 B2 Br4 Cl2 P4' _cod_original_formula_weight 1273.41 _cod_original_formula_moiety '2(C26 H49 B1 Br1 P2), 2(Br), C1 H2 Cl2' _cod_original_formula_units_Z 2 _cod_original_sg_symbol_H-M 'P -1 ' _cod_database_code 7043023 _iucr_refine_instruction_details_constraints ; # # Punched on 29/02/12 at 12:17:02 # #LIST 12 BLOCK SCALE X'S, U'S RIDE B ( 1,X'S) H ( 1,X'S) RIDE B ( 2,X'S) H ( 2,X'S) RIDE C ( 1,X'S) H ( 11,X'S) H ( 12,X'S) RIDE C ( 2,X'S) H ( 21,X'S) H ( 22,X'S) RIDE C ( 3,X'S) H ( 31,X'S) H ( 32,X'S) RIDE C ( 4,X'S) H ( 41,X'S) H ( 42,X'S) RIDE C ( 11,X'S) H ( 111,X'S) RIDE C ( 12,X'S) H ( 121,X'S) H ( 122,X'S) RIDE C ( 13,X'S) H ( 131,X'S) H ( 132,X'S) RIDE C ( 14,X'S) H ( 141,X'S) H ( 142,X'S) RIDE C ( 15,X'S) H ( 151,X'S) H ( 152,X'S) RIDE C ( 16,X'S) H ( 161,X'S) H ( 162,X'S) RIDE C ( 21,X'S) H ( 211,X'S) RIDE C ( 22,X'S) H ( 221,X'S) H ( 222,X'S) RIDE C ( 23,X'S) H ( 231,X'S) H ( 232,X'S) RIDE C ( 24,X'S) H ( 241,X'S) H ( 242,X'S) RIDE C ( 25,X'S) H ( 251,X'S) H ( 252,X'S) RIDE C ( 26,X'S) H ( 261,X'S) H ( 262,X'S) RIDE C ( 31,X'S) H ( 311,X'S) RIDE C ( 32,X'S) H ( 321,X'S) H ( 322,X'S) RIDE C ( 33,X'S) H ( 331,X'S) H ( 332,X'S) RIDE C ( 34,X'S) H ( 341,X'S) H ( 342,X'S) RIDE C ( 35,X'S) H ( 351,X'S) H ( 352,X'S) RIDE C ( 36,X'S) H ( 361,X'S) H ( 362,X'S) RIDE C ( 41,X'S) H ( 411,X'S) RIDE C ( 42,X'S) H ( 421,X'S) H ( 422,X'S) RIDE C ( 43,X'S) H ( 431,X'S) H ( 432,X'S) RIDE C ( 44,X'S) H ( 441,X'S) H ( 442,X'S) RIDE C ( 45,X'S) H ( 451,X'S) H ( 452,X'S) RIDE C ( 46,X'S) H ( 461,X'S) H ( 462,X'S) RIDE C ( 51,X'S) H ( 511,X'S) RIDE C ( 52,X'S) H ( 521,X'S) H ( 522,X'S) RIDE C ( 53,X'S) H ( 531,X'S) H ( 532,X'S) RIDE C ( 54,X'S) H ( 541,X'S) H ( 542,X'S) RIDE C ( 55,X'S) H ( 551,X'S) H ( 552,X'S) RIDE C ( 56,X'S) H ( 561,X'S) H ( 562,X'S) RIDE C ( 61,X'S) H ( 611,X'S) RIDE C ( 62,X'S) H ( 621,X'S) H ( 622,X'S) RIDE C ( 63,X'S) H ( 631,X'S) H ( 632,X'S) RIDE C ( 64,X'S) H ( 641,X'S) H ( 642,X'S) RIDE C ( 65,X'S) H ( 651,X'S) H ( 652,X'S) RIDE C ( 66,X'S) H ( 661,X'S) H ( 662,X'S) RIDE C ( 71,X'S) H ( 711,X'S) RIDE C ( 72,X'S) H ( 721,X'S) H ( 722,X'S) RIDE C ( 73,X'S) H ( 731,X'S) H ( 732,X'S) RIDE C ( 74,X'S) H ( 741,X'S) H ( 742,X'S) RIDE C ( 75,X'S) H ( 751,X'S) H ( 752,X'S) RIDE C ( 76,X'S) H ( 761,X'S) H ( 762,X'S) RIDE C ( 81,X'S) H ( 811,X'S) RIDE C ( 82,X'S) H ( 821,X'S) H ( 822,X'S) RIDE C ( 83,X'S) H ( 831,X'S) H ( 832,X'S) RIDE C ( 84,X'S) H ( 841,X'S) H ( 842,X'S) RIDE C ( 85,X'S) H ( 851,X'S) H ( 852,X'S) RIDE C ( 86,X'S) H ( 861,X'S) H ( 862,X'S) RIDE C ( 100,X'S) H (1001,X'S) H (1002,X'S) END ; _iucr_refine_instruction_details_restraints ; # # Punched on 29/02/12 at 12:17:02 # #LIST 16 REM NO H NO #H U MULT DIST REM C-H REM >4 1.5 .96 DISORDER REM 1 1 1.2 .93 C C-H (ACETYLENE) REM 1 2 1.2 .93 C-C(H)-C REM 1 3 1.2 .98 (C)3-C-H REM 2 1 1.2 .93 C=C-H(2) REM 2 2 1.2 .97 (C)2-C-(H)2 REM 3 1 1.5 .96 C-C-(H)3 REM N-H REM >4 1.5 .89 DISORDER REM 1 1 1.2 .86 N-N/H REM 1 2 1.2 .86 (C)2-N-H REM 1 3 1.2 .89 (C)3-N-H REM 2 1 1.2 .86 C-N-(H)2 REM 2 2 1.2 .89 (C)2-N-(H)2 REM 3 1 1.2 .89 C-H-(H)3 REM O-H REM 1 1 1.5 .82 O-H REM REM DIST ESD = 0.02 REM VIB ESD = 0.002 REM ANGLE ESD = 2.0 REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 1) TO H(12) CONT C ( 1) TO H(11) REST 0.042, 0.002 = H(12,U[ISO]) REST 0.042, 0.002 = H(11,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(12) TO C ( 1) TO P(1) CONT H(12) TO C ( 1) TO C(2) CONT H(11) TO C ( 1) TO P(1) CONT H(11) TO C ( 1) TO C(2) ANGLE 109.54, 2.0 = CONT H(12) TO C ( 1) TO H(11) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 2) TO H(21) CONT C ( 2) TO H(22) REST 0.040, 0.002 = H(21,U[ISO]) REST 0.040, 0.002 = H(22,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(21) TO C ( 2) TO C(1) CONT H(21) TO C ( 2) TO P(2) CONT H(22) TO C ( 2) TO C(1) CONT H(22) TO C ( 2) TO P(2) ANGLE 109.54, 2.0 = CONT H(21) TO C ( 2) TO H(22) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 3) TO H(31) CONT C ( 3) TO H(32) REST 0.041, 0.002 = H(31,U[ISO]) REST 0.041, 0.002 = H(32,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(31) TO C ( 3) TO P(3) CONT H(31) TO C ( 3) TO C(4) CONT H(32) TO C ( 3) TO P(3) CONT H(32) TO C ( 3) TO C(4) ANGLE 109.54, 2.0 = CONT H(31) TO C ( 3) TO H(32) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 4) TO H(42) CONT C ( 4) TO H(41) REST 0.046, 0.002 = H(42,U[ISO]) REST 0.046, 0.002 = H(41,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(42) TO C ( 4) TO C(3) CONT H(42) TO C ( 4) TO P(4) CONT H(41) TO C ( 4) TO C(3) CONT H(41) TO C ( 4) TO P(4) ANGLE 109.54, 2.0 = CONT H(42) TO C ( 4) TO H(41) REM 1 H ON SP 3 DIST 0.98, 0.02 = CONT C ( 11) TO H(111) REST 0.042, 0.002 = H(111,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(111) TO C ( 11) TO P(1) CONT H(111) TO C ( 11) TO C(12) CONT H(111) TO C ( 11) TO C(16) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 12) TO H(122) CONT C ( 12) TO H(121) REST 0.078, 0.002 = H(122,U[ISO]) REST 0.078, 0.002 = H(121,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(122) TO C ( 12) TO C(11) CONT H(122) TO C ( 12) TO C(13) CONT H(121) TO C ( 12) TO C(11) CONT H(121) TO C ( 12) TO C(13) ANGLE 109.54, 2.0 = CONT H(122) TO C ( 12) TO H(121) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 13) TO H(131) CONT C ( 13) TO H(132) REST 0.091, 0.002 = H(131,U[ISO]) REST 0.091, 0.002 = H(132,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(131) TO C ( 13) TO C(12) CONT H(131) TO C ( 13) TO C(14) CONT H(132) TO C ( 13) TO C(12) CONT H(132) TO C ( 13) TO C(14) ANGLE 109.54, 2.0 = CONT H(131) TO C ( 13) TO H(132) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 14) TO H(141) CONT C ( 14) TO H(142) REST 0.072, 0.002 = H(141,U[ISO]) REST 0.072, 0.002 = H(142,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(141) TO C ( 14) TO C(13) CONT H(141) TO C ( 14) TO C(15) CONT H(142) TO C ( 14) TO C(13) CONT H(142) TO C ( 14) TO C(15) ANGLE 109.54, 2.0 = CONT H(141) TO C ( 14) TO H(142) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 15) TO H(152) CONT C ( 15) TO H(151) REST 0.064, 0.002 = H(152,U[ISO]) REST 0.064, 0.002 = H(151,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(152) TO C ( 15) TO C(14) CONT H(152) TO C ( 15) TO C(16) CONT H(151) TO C ( 15) TO C(14) CONT H(151) TO C ( 15) TO C(16) ANGLE 109.54, 2.0 = CONT H(152) TO C ( 15) TO H(151) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 16) TO H(161) CONT C ( 16) TO H(162) REST 0.052, 0.002 = H(161,U[ISO]) REST 0.052, 0.002 = H(162,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(161) TO C ( 16) TO C(11) CONT H(161) TO C ( 16) TO C(15) CONT H(162) TO C ( 16) TO C(11) CONT H(162) TO C ( 16) TO C(15) ANGLE 109.54, 2.0 = CONT H(161) TO C ( 16) TO H(162) REM 1 H ON SP 3 DIST 0.98, 0.02 = CONT C ( 21) TO H(211) REST 0.047, 0.002 = H(211,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(211) TO C ( 21) TO P(1) CONT H(211) TO C ( 21) TO C(22) CONT H(211) TO C ( 21) TO C(26) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 22) TO H(221) CONT C ( 22) TO H(222) REST 0.067, 0.002 = H(221,U[ISO]) REST 0.067, 0.002 = H(222,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(221) TO C ( 22) TO C(21) CONT H(221) TO C ( 22) TO C(23) CONT H(222) TO C ( 22) TO C(21) CONT H(222) TO C ( 22) TO C(23) ANGLE 109.54, 2.0 = CONT H(221) TO C ( 22) TO H(222) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 23) TO H(231) CONT C ( 23) TO H(232) REST 0.085, 0.002 = H(231,U[ISO]) REST 0.085, 0.002 = H(232,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(231) TO C ( 23) TO C(22) CONT H(231) TO C ( 23) TO C(24) CONT H(232) TO C ( 23) TO C(22) CONT H(232) TO C ( 23) TO C(24) ANGLE 109.54, 2.0 = CONT H(231) TO C ( 23) TO H(232) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 24) TO H(241) CONT C ( 24) TO H(242) REST 0.105, 0.002 = H(241,U[ISO]) REST 0.105, 0.002 = H(242,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(241) TO C ( 24) TO C(23) CONT H(241) TO C ( 24) TO C(25) CONT H(242) TO C ( 24) TO C(23) CONT H(242) TO C ( 24) TO C(25) ANGLE 109.54, 2.0 = CONT H(241) TO C ( 24) TO H(242) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 25) TO H(251) CONT C ( 25) TO H(252) REST 0.109, 0.002 = H(251,U[ISO]) REST 0.109, 0.002 = H(252,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(251) TO C ( 25) TO C(24) CONT H(251) TO C ( 25) TO C(26) CONT H(252) TO C ( 25) TO C(24) CONT H(252) TO C ( 25) TO C(26) ANGLE 109.54, 2.0 = CONT H(251) TO C ( 25) TO H(252) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 26) TO H(262) CONT C ( 26) TO H(261) REST 0.077, 0.002 = H(262,U[ISO]) REST 0.077, 0.002 = H(261,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(262) TO C ( 26) TO C(25) CONT H(262) TO C ( 26) TO C(21) CONT H(261) TO C ( 26) TO C(25) CONT H(261) TO C ( 26) TO C(21) ANGLE 109.54, 2.0 = CONT H(262) TO C ( 26) TO H(261) REM 1 H ON SP 3 DIST 0.98, 0.02 = CONT C ( 31) TO H(311) REST 0.044, 0.002 = H(311,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(311) TO C ( 31) TO P(2) CONT H(311) TO C ( 31) TO C(32) CONT H(311) TO C ( 31) TO C(36) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 32) TO H(322) CONT C ( 32) TO H(321) REST 0.050, 0.002 = H(322,U[ISO]) REST 0.050, 0.002 = H(321,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(322) TO C ( 32) TO C(31) CONT H(322) TO C ( 32) TO C(33) CONT H(321) TO C ( 32) TO C(31) CONT H(321) TO C ( 32) TO C(33) ANGLE 109.54, 2.0 = CONT H(322) TO C ( 32) TO H(321) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 33) TO H(331) CONT C ( 33) TO H(332) REST 0.064, 0.002 = H(331,U[ISO]) REST 0.064, 0.002 = H(332,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(331) TO C ( 33) TO C(32) CONT H(331) TO C ( 33) TO C(34) CONT H(332) TO C ( 33) TO C(32) CONT H(332) TO C ( 33) TO C(34) ANGLE 109.54, 2.0 = CONT H(331) TO C ( 33) TO H(332) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 34) TO H(341) CONT C ( 34) TO H(342) REST 0.067, 0.002 = H(341,U[ISO]) REST 0.067, 0.002 = H(342,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(341) TO C ( 34) TO C(33) CONT H(341) TO C ( 34) TO C(35) CONT H(342) TO C ( 34) TO C(33) CONT H(342) TO C ( 34) TO C(35) ANGLE 109.54, 2.0 = CONT H(341) TO C ( 34) TO H(342) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 35) TO H(352) CONT C ( 35) TO H(351) REST 0.074, 0.002 = H(352,U[ISO]) REST 0.074, 0.002 = H(351,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(352) TO C ( 35) TO C(34) CONT H(352) TO C ( 35) TO C(36) CONT H(351) TO C ( 35) TO C(34) CONT H(351) TO C ( 35) TO C(36) ANGLE 109.54, 2.0 = CONT H(352) TO C ( 35) TO H(351) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 36) TO H(361) CONT C ( 36) TO H(362) REST 0.060, 0.002 = H(361,U[ISO]) REST 0.060, 0.002 = H(362,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(361) TO C ( 36) TO C(31) CONT H(361) TO C ( 36) TO C(35) CONT H(362) TO C ( 36) TO C(31) CONT H(362) TO C ( 36) TO C(35) ANGLE 109.54, 2.0 = CONT H(361) TO C ( 36) TO H(362) REM 1 H ON SP 3 DIST 0.98, 0.02 = CONT C ( 41) TO H(411) REST 0.038, 0.002 = H(411,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(411) TO C ( 41) TO P(2) CONT H(411) TO C ( 41) TO C(42) CONT H(411) TO C ( 41) TO C(46) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 42) TO H(421) CONT C ( 42) TO H(422) REST 0.045, 0.002 = H(421,U[ISO]) REST 0.045, 0.002 = H(422,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(421) TO C ( 42) TO C(41) CONT H(421) TO C ( 42) TO C(43) CONT H(422) TO C ( 42) TO C(41) CONT H(422) TO C ( 42) TO C(43) ANGLE 109.54, 2.0 = CONT H(421) TO C ( 42) TO H(422) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 43) TO H(431) CONT C ( 43) TO H(432) REST 0.052, 0.002 = H(431,U[ISO]) REST 0.052, 0.002 = H(432,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(431) TO C ( 43) TO C(42) CONT H(431) TO C ( 43) TO C(44) CONT H(432) TO C ( 43) TO C(42) CONT H(432) TO C ( 43) TO C(44) ANGLE 109.54, 2.0 = CONT H(431) TO C ( 43) TO H(432) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 44) TO H(442) CONT C ( 44) TO H(441) REST 0.050, 0.002 = H(442,U[ISO]) REST 0.050, 0.002 = H(441,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(442) TO C ( 44) TO C(43) CONT H(442) TO C ( 44) TO C(45) CONT H(441) TO C ( 44) TO C(43) CONT H(441) TO C ( 44) TO C(45) ANGLE 109.54, 2.0 = CONT H(442) TO C ( 44) TO H(441) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 45) TO H(452) CONT C ( 45) TO H(451) REST 0.050, 0.002 = H(452,U[ISO]) REST 0.050, 0.002 = H(451,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(452) TO C ( 45) TO C(44) CONT H(452) TO C ( 45) TO C(46) CONT H(451) TO C ( 45) TO C(44) CONT H(451) TO C ( 45) TO C(46) ANGLE 109.54, 2.0 = CONT H(452) TO C ( 45) TO H(451) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 46) TO H(462) CONT C ( 46) TO H(461) REST 0.045, 0.002 = H(462,U[ISO]) REST 0.045, 0.002 = H(461,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(462) TO C ( 46) TO C(41) CONT H(462) TO C ( 46) TO C(45) CONT H(461) TO C ( 46) TO C(41) CONT H(461) TO C ( 46) TO C(45) ANGLE 109.54, 2.0 = CONT H(462) TO C ( 46) TO H(461) REM 1 H ON SP 3 DIST 0.98, 0.02 = CONT C ( 51) TO H(511) REST 0.039, 0.002 = H(511,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(511) TO C ( 51) TO P(3) CONT H(511) TO C ( 51) TO C(52) CONT H(511) TO C ( 51) TO C(56) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 52) TO H(522) CONT C ( 52) TO H(521) REST 0.055, 0.002 = H(522,U[ISO]) REST 0.055, 0.002 = H(521,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(522) TO C ( 52) TO C(51) CONT H(522) TO C ( 52) TO C(53) CONT H(521) TO C ( 52) TO C(51) CONT H(521) TO C ( 52) TO C(53) ANGLE 109.54, 2.0 = CONT H(522) TO C ( 52) TO H(521) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 53) TO H(531) CONT C ( 53) TO H(532) REST 0.065, 0.002 = H(531,U[ISO]) REST 0.065, 0.002 = H(532,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(531) TO C ( 53) TO C(52) CONT H(531) TO C ( 53) TO C(54) CONT H(532) TO C ( 53) TO C(52) CONT H(532) TO C ( 53) TO C(54) ANGLE 109.54, 2.0 = CONT H(531) TO C ( 53) TO H(532) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 54) TO H(541) CONT C ( 54) TO H(542) REST 0.063, 0.002 = H(541,U[ISO]) REST 0.063, 0.002 = H(542,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(541) TO C ( 54) TO C(53) CONT H(541) TO C ( 54) TO C(55) CONT H(542) TO C ( 54) TO C(53) CONT H(542) TO C ( 54) TO C(55) ANGLE 109.54, 2.0 = CONT H(541) TO C ( 54) TO H(542) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 55) TO H(552) CONT C ( 55) TO H(551) REST 0.049, 0.002 = H(552,U[ISO]) REST 0.049, 0.002 = H(551,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(552) TO C ( 55) TO C(54) CONT H(552) TO C ( 55) TO C(56) CONT H(551) TO C ( 55) TO C(54) CONT H(551) TO C ( 55) TO C(56) ANGLE 109.54, 2.0 = CONT H(552) TO C ( 55) TO H(551) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 56) TO H(561) CONT C ( 56) TO H(562) REST 0.043, 0.002 = H(561,U[ISO]) REST 0.043, 0.002 = H(562,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(561) TO C ( 56) TO C(51) CONT H(561) TO C ( 56) TO C(55) CONT H(562) TO C ( 56) TO C(51) CONT H(562) TO C ( 56) TO C(55) ANGLE 109.54, 2.0 = CONT H(561) TO C ( 56) TO H(562) REM 1 H ON SP 3 DIST 0.98, 0.02 = CONT C ( 61) TO H(611) REST 0.042, 0.002 = H(611,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(611) TO C ( 61) TO P(3) CONT H(611) TO C ( 61) TO C(62) CONT H(611) TO C ( 61) TO C(66) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 62) TO H(621) CONT C ( 62) TO H(622) REST 0.056, 0.002 = H(621,U[ISO]) REST 0.056, 0.002 = H(622,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(621) TO C ( 62) TO C(61) CONT H(621) TO C ( 62) TO C(63) CONT H(622) TO C ( 62) TO C(61) CONT H(622) TO C ( 62) TO C(63) ANGLE 109.54, 2.0 = CONT H(621) TO C ( 62) TO H(622) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 63) TO H(631) CONT C ( 63) TO H(632) REST 0.076, 0.002 = H(631,U[ISO]) REST 0.076, 0.002 = H(632,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(631) TO C ( 63) TO C(62) CONT H(631) TO C ( 63) TO C(64) CONT H(632) TO C ( 63) TO C(62) CONT H(632) TO C ( 63) TO C(64) ANGLE 109.54, 2.0 = CONT H(631) TO C ( 63) TO H(632) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 64) TO H(642) CONT C ( 64) TO H(641) REST 0.070, 0.002 = H(642,U[ISO]) REST 0.070, 0.002 = H(641,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(642) TO C ( 64) TO C(63) CONT H(642) TO C ( 64) TO C(65) CONT H(641) TO C ( 64) TO C(63) CONT H(641) TO C ( 64) TO C(65) ANGLE 109.54, 2.0 = CONT H(642) TO C ( 64) TO H(641) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 65) TO H(651) CONT C ( 65) TO H(652) REST 0.057, 0.002 = H(651,U[ISO]) REST 0.057, 0.002 = H(652,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(651) TO C ( 65) TO C(64) CONT H(651) TO C ( 65) TO C(66) CONT H(652) TO C ( 65) TO C(64) CONT H(652) TO C ( 65) TO C(66) ANGLE 109.54, 2.0 = CONT H(651) TO C ( 65) TO H(652) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 66) TO H(661) CONT C ( 66) TO H(662) REST 0.047, 0.002 = H(661,U[ISO]) REST 0.047, 0.002 = H(662,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(661) TO C ( 66) TO C(61) CONT H(661) TO C ( 66) TO C(65) CONT H(662) TO C ( 66) TO C(61) CONT H(662) TO C ( 66) TO C(65) ANGLE 109.54, 2.0 = CONT H(661) TO C ( 66) TO H(662) REM 1 H ON SP 3 DIST 0.98, 0.02 = CONT C ( 71) TO H(711) REST 0.044, 0.002 = H(711,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(711) TO C ( 71) TO P(4) CONT H(711) TO C ( 71) TO C(72) CONT H(711) TO C ( 71) TO C(76) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 72) TO H(722) CONT C ( 72) TO H(721) REST 0.081, 0.002 = H(722,U[ISO]) REST 0.081, 0.002 = H(721,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(722) TO C ( 72) TO C(71) CONT H(722) TO C ( 72) TO C(73) CONT H(721) TO C ( 72) TO C(71) CONT H(721) TO C ( 72) TO C(73) ANGLE 109.54, 2.0 = CONT H(722) TO C ( 72) TO H(721) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 73) TO H(731) CONT C ( 73) TO H(732) REST 0.080, 0.002 = H(731,U[ISO]) REST 0.080, 0.002 = H(732,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(731) TO C ( 73) TO C(72) CONT H(731) TO C ( 73) TO C(74) CONT H(732) TO C ( 73) TO C(72) CONT H(732) TO C ( 73) TO C(74) ANGLE 109.54, 2.0 = CONT H(731) TO C ( 73) TO H(732) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 74) TO H(741) CONT C ( 74) TO H(742) REST 0.057, 0.002 = H(741,U[ISO]) REST 0.057, 0.002 = H(742,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(741) TO C ( 74) TO C(73) CONT H(741) TO C ( 74) TO C(75) CONT H(742) TO C ( 74) TO C(73) CONT H(742) TO C ( 74) TO C(75) ANGLE 109.54, 2.0 = CONT H(741) TO C ( 74) TO H(742) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 75) TO H(752) CONT C ( 75) TO H(751) REST 0.076, 0.002 = H(752,U[ISO]) REST 0.076, 0.002 = H(751,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(752) TO C ( 75) TO C(74) CONT H(752) TO C ( 75) TO C(76) CONT H(751) TO C ( 75) TO C(74) CONT H(751) TO C ( 75) TO C(76) ANGLE 109.54, 2.0 = CONT H(752) TO C ( 75) TO H(751) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 76) TO H(761) CONT C ( 76) TO H(762) REST 0.080, 0.002 = H(761,U[ISO]) REST 0.080, 0.002 = H(762,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(761) TO C ( 76) TO C(71) CONT H(761) TO C ( 76) TO C(75) CONT H(762) TO C ( 76) TO C(71) CONT H(762) TO C ( 76) TO C(75) ANGLE 109.54, 2.0 = CONT H(761) TO C ( 76) TO H(762) REM 1 H ON SP 3 DIST 0.98, 0.02 = CONT C ( 81) TO H(811) REST 0.043, 0.002 = H(811,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(811) TO C ( 81) TO P(4) CONT H(811) TO C ( 81) TO C(82) CONT H(811) TO C ( 81) TO C(86) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 82) TO H(821) CONT C ( 82) TO H(822) REST 0.060, 0.002 = H(821,U[ISO]) REST 0.060, 0.002 = H(822,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(821) TO C ( 82) TO C(81) CONT H(821) TO C ( 82) TO C(83) CONT H(822) TO C ( 82) TO C(81) CONT H(822) TO C ( 82) TO C(83) ANGLE 109.54, 2.0 = CONT H(821) TO C ( 82) TO H(822) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 83) TO H(831) CONT C ( 83) TO H(832) REST 0.074, 0.002 = H(831,U[ISO]) REST 0.074, 0.002 = H(832,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(831) TO C ( 83) TO C(82) CONT H(831) TO C ( 83) TO C(84) CONT H(832) TO C ( 83) TO C(82) CONT H(832) TO C ( 83) TO C(84) ANGLE 109.54, 2.0 = CONT H(831) TO C ( 83) TO H(832) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 84) TO H(842) CONT C ( 84) TO H(841) REST 0.070, 0.002 = H(842,U[ISO]) REST 0.070, 0.002 = H(841,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(842) TO C ( 84) TO C(83) CONT H(842) TO C ( 84) TO C(85) CONT H(841) TO C ( 84) TO C(83) CONT H(841) TO C ( 84) TO C(85) ANGLE 109.54, 2.0 = CONT H(842) TO C ( 84) TO H(841) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 85) TO H(851) CONT C ( 85) TO H(852) REST 0.069, 0.002 = H(851,U[ISO]) REST 0.069, 0.002 = H(852,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(851) TO C ( 85) TO C(84) CONT H(851) TO C ( 85) TO C(86) CONT H(852) TO C ( 85) TO C(84) CONT H(852) TO C ( 85) TO C(86) ANGLE 109.54, 2.0 = CONT H(851) TO C ( 85) TO H(852) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 86) TO H(861) CONT C ( 86) TO H(862) REST 0.051, 0.002 = H(861,U[ISO]) REST 0.051, 0.002 = H(862,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(861) TO C ( 86) TO C(81) CONT H(861) TO C ( 86) TO C(85) CONT H(862) TO C ( 86) TO C(81) CONT H(862) TO C ( 86) TO C(85) ANGLE 109.54, 2.0 = CONT H(861) TO C ( 86) TO H(862) REM 2 H ON SP 3 DIST 0.97, 0.02 = CONT C ( 100) TO H(1002) CONT C ( 100) TO H(1001) REST 0.100, 0.002 = H(1002,U[ISO]) REST 0.100, 0.002 = H(1001,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(1002) TO C ( 100) TO CL(2) CONT H(1002) TO C ( 100) TO CL(1) CONT H(1001) TO C ( 100) TO CL(2) CONT H(1001) TO C ( 100) TO CL(1) ANGLE 109.54, 2.0 = CONT H(1002) TO C ( 100) TO H(1001) REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ; loop_ _symmetry_equiv_pos_as_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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn B1 B 0.8676(3) 0.6405(3) 0.78805(18) 0.0337 1.0000 Uani . B2 B 0.4763(3) 0.8812(3) 0.71464(19) 0.0348 1.0000 Uani . Br1 Br 0.94353(3) 0.72142(3) 0.733658(19) 0.0462 1.0000 Uani . Br2 Br 0.51707(4) 0.75872(3) 0.74894(2) 0.0537 1.0000 Uani . Br3 Br 0.31874(4) 0.81520(3) 0.422581(19) 0.0558 1.0000 Uani . Br4 Br 0.85472(3) 0.63165(3) 1.08431(2) 0.0500 1.0000 Uani . Cl1 Cl 0.49443(19) 0.50440(13) 0.89742(10) 0.1136 1.0000 Uani D Cl2 Cl 0.47422(12) 0.28773(11) 0.85046(7) 0.0811 1.0000 Uani D P1 P 0.92015(7) 0.65669(6) 0.88553(4) 0.0321 1.0000 Uani D P2 P 0.86627(7) 0.49482(6) 0.75711(4) 0.0292 1.0000 Uani D P3 P 0.31947(7) 0.87570(6) 0.66470(4) 0.0308 1.0000 Uani D P4 P 0.56380(7) 0.93497(6) 0.65655(4) 0.0314 1.0000 Uani D C1 C 0.8589(3) 0.5359(2) 0.89379(17) 0.0359 1.0000 Uani D C2 C 0.8865(3) 0.4530(2) 0.83677(16) 0.0324 1.0000 Uani D C3 C 0.3386(3) 0.9410(2) 0.59785(16) 0.0344 1.0000 Uani D C4 C 0.4530(3) 1.0057(2) 0.61873(18) 0.0368 1.0000 Uani D C11 C 1.0755(3) 0.6599(3) 0.91655(17) 0.0366 1.0000 Uani D C12 C 1.1484(3) 0.7355(4) 0.8930(2) 0.0610 1.0000 Uani D C13 C 1.2760(4) 0.7232(4) 0.9136(2) 0.0695 1.0000 Uani D C14 C 1.3087(4) 0.7345(4) 0.9902(2) 0.0607 1.0000 Uani D C15 C 1.2353(3) 0.6605(3) 1.0141(2) 0.0529 1.0000 Uani D C16 C 1.1071(3) 0.6724(3) 0.99353(18) 0.0445 1.0000 Uani D C21 C 0.8538(3) 0.7572(3) 0.93584(17) 0.0401 1.0000 Uani D C22 C 0.7236(4) 0.7363(3) 0.9253(2) 0.0560 1.0000 Uani D C23 C 0.6688(4) 0.8220(4) 0.9664(3) 0.0729 1.0000 Uani D C24 C 0.7016(6) 0.9226(4) 0.9525(3) 0.0963 1.0000 Uani D C25 C 0.8317(6) 0.9428(3) 0.9641(3) 0.0852 1.0000 Uani D C26 C 0.8851(5) 0.8591(3) 0.9204(2) 0.0640 1.0000 Uani D C31 C 0.9796(3) 0.4484(3) 0.71113(17) 0.0358 1.0000 Uani D C32 C 1.0992(3) 0.4953(3) 0.7488(2) 0.0423 1.0000 Uani D C33 C 1.1914(3) 0.4594(3) 0.7086(2) 0.0556 1.0000 Uani D C34 C 1.1909(3) 0.3465(3) 0.6942(2) 0.0549 1.0000 Uani D C35 C 1.0728(4) 0.2971(4) 0.6584(2) 0.0605 1.0000 Uani D C36 C 0.9777(3) 0.3334(3) 0.6968(2) 0.0475 1.0000 Uani D C41 C 0.7265(3) 0.4433(2) 0.70561(16) 0.0314 1.0000 Uani D C42 C 0.6304(3) 0.4485(3) 0.74740(17) 0.0374 1.0000 Uani D C43 C 0.5162(3) 0.4038(3) 0.70288(19) 0.0436 1.0000 Uani D C44 C 0.4841(3) 0.4575(3) 0.64564(19) 0.0446 1.0000 Uani D C45 C 0.5775(3) 0.4556(3) 0.60351(18) 0.0426 1.0000 Uani D C46 C 0.6954(3) 0.4979(3) 0.64732(17) 0.0377 1.0000 Uani D C51 C 0.2477(3) 0.7509(2) 0.62562(16) 0.0339 1.0000 Uani D C52 C 0.1269(3) 0.7562(3) 0.5857(2) 0.0452 1.0000 Uani D C53 C 0.0700(3) 0.6513(3) 0.5522(2) 0.0545 1.0000 Uani D C54 C 0.1433(3) 0.5921(3) 0.5073(2) 0.0511 1.0000 Uani D C55 C 0.2615(3) 0.5844(2) 0.54731(18) 0.0407 1.0000 Uani D C56 C 0.3209(3) 0.6881(2) 0.58040(17) 0.0365 1.0000 Uani D C61 C 0.2292(3) 0.9461(2) 0.71878(17) 0.0349 1.0000 Uani D C62 C 0.2348(4) 0.9070(3) 0.78441(19) 0.0463 1.0000 Uani D C63 C 0.1601(4) 0.9647(3) 0.8298(2) 0.0589 1.0000 Uani D C64 C 0.1896(4) 1.0770(3) 0.8443(2) 0.0536 1.0000 Uani D C65 C 0.1855(4) 1.1153(3) 0.7805(2) 0.0463 1.0000 Uani D C66 C 0.2626(3) 1.0598(2) 0.73535(18) 0.0393 1.0000 Uani D C71 C 0.6049(3) 0.8459(2) 0.58647(17) 0.0362 1.0000 Uani D C72 C 0.6818(5) 0.7684(3) 0.6083(2) 0.0657 1.0000 Uani D C73 C 0.7057(5) 0.6925(3) 0.5474(2) 0.0642 1.0000 Uani D C74 C 0.7578(3) 0.7423(3) 0.5000(2) 0.0476 1.0000 Uani D C75 C 0.6804(5) 0.8193(3) 0.4776(2) 0.0636 1.0000 Uani D C76 C 0.6574(5) 0.8964(3) 0.5382(2) 0.0647 1.0000 Uani D C81 C 0.6849(3) 1.0220(2) 0.70504(17) 0.0370 1.0000 Uani D C82 C 0.7595(3) 0.9729(3) 0.7568(2) 0.0534 1.0000 Uani D C83 C 0.8617(4) 1.0462(3) 0.7973(2) 0.0626 1.0000 Uani D C84 C 0.8229(4) 1.1441(3) 0.8326(2) 0.0585 1.0000 Uani D C85 C 0.7457(4) 1.1912(3) 0.7828(2) 0.0532 1.0000 Uani D C86 C 0.6450(3) 1.1198(3) 0.7420(2) 0.0444 1.0000 Uani D C100 C 0.4411(5) 0.3898(5) 0.9085(3) 0.0860 1.0000 Uani D H1 H 0.7761 0.6576 0.7814 0.0406 1.0000 Uiso R H2 H 0.4818 0.9420 0.7605 0.0421 1.0000 Uiso R H11 H 0.8915 0.5233 0.9365 0.0432 1.0000 Uiso DR H12 H 0.7779 0.5369 0.8902 0.0432 1.0000 Uiso DR H21 H 0.9641 0.4380 0.8480 0.0389 1.0000 Uiso DR H22 H 0.8366 0.3945 0.8318 0.0389 1.0000 Uiso DR H31 H 0.2772 0.9824 0.5911 0.0413 1.0000 Uiso DR H32 H 0.3391 0.8933 0.5570 0.0413 1.0000 Uiso DR H41 H 0.4448 1.0647 0.6508 0.0444 1.0000 Uiso DR H42 H 0.4745 1.0236 0.5800 0.0444 1.0000 Uiso DR H111 H 1.0976 0.5958 0.8975 0.0440 1.0000 Uiso DR H121 H 1.1328 0.8014 0.9131 0.0734 1.0000 Uiso DR H122 H 1.1293 0.7252 0.8451 0.0734 1.0000 Uiso DR H131 H 1.3199 0.7728 0.9002 0.0838 1.0000 Uiso DR H132 H 1.2923 0.6585 0.8915 0.0838 1.0000 Uiso DR H141 H 1.3873 0.7227 1.0014 0.0726 1.0000 Uiso DR H142 H 1.2973 0.8007 1.0121 0.0726 1.0000 Uiso DR H151 H 1.2543 0.6716 1.0620 0.0635 1.0000 Uiso DR H152 H 1.2507 0.5943 0.9945 0.0635 1.0000 Uiso DR H161 H 1.0904 0.7372 1.0151 0.0535 1.0000 Uiso DR H162 H 1.0633 0.6229 1.0071 0.0535 1.0000 Uiso DR H211 H 0.8840 0.7606 0.9823 0.0481 1.0000 Uiso DR H221 H 0.7066 0.6762 0.9391 0.0673 1.0000 Uiso DR H222 H 0.6922 0.7287 0.8786 0.0673 1.0000 Uiso DR H231 H 0.6935 0.8243 1.0132 0.0873 1.0000 Uiso DR H232 H 0.5874 0.8093 0.9551 0.0873 1.0000 Uiso DR H241 H 0.6711 0.9736 0.9819 0.1154 1.0000 Uiso DR H242 H 0.6703 0.9230 0.9068 0.1154 1.0000 Uiso DR H251 H 0.8626 0.9467 1.0105 0.1017 1.0000 Uiso DR H252 H 0.8498 1.0048 0.9527 0.1017 1.0000 Uiso DR H261 H 0.9664 0.8724 0.9297 0.0770 1.0000 Uiso DR H262 H 0.8568 0.8572 0.8740 0.0770 1.0000 Uiso DR H311 H 0.9659 0.4675 0.6688 0.0430 1.0000 Uiso DR H321 H 1.1149 0.4770 0.7914 0.0508 1.0000 Uiso DR H322 H 1.1002 0.5662 0.7558 0.0508 1.0000 Uiso DR H331 H 1.2645 0.4881 0.7337 0.0665 1.0000 Uiso DR H332 H 1.1775 0.4802 0.6668 0.0665 1.0000 Uiso DR H341 H 1.2110 0.3259 0.7359 0.0660 1.0000 Uiso DR H342 H 1.2458 0.3261 0.6664 0.0660 1.0000 Uiso DR H351 H 1.0736 0.2267 0.6538 0.0726 1.0000 Uiso DR H352 H 1.0568 0.3120 0.6147 0.0726 1.0000 Uiso DR H361 H 0.9887 0.3125 0.7385 0.0571 1.0000 Uiso DR H362 H 0.9052 0.3052 0.6704 0.0571 1.0000 Uiso DR H411 H 0.7324 0.3747 0.6862 0.0377 1.0000 Uiso DR H421 H 0.6493 0.4120 0.7818 0.0450 1.0000 Uiso DR H422 H 0.6238 0.5165 0.7676 0.0450 1.0000 Uiso DR H431 H 0.4579 0.4098 0.7297 0.0524 1.0000 Uiso DR H432 H 0.5220 0.3350 0.6842 0.0524 1.0000 Uiso DR H441 H 0.4730 0.5253 0.6643 0.0535 1.0000 Uiso DR H442 H 0.4146 0.4256 0.6174 0.0535 1.0000 Uiso DR H451 H 0.5576 0.4949 0.5708 0.0512 1.0000 Uiso DR H452 H 0.5829 0.3883 0.5811 0.0512 1.0000 Uiso DR H461 H 0.6927 0.5672 0.6658 0.0454 1.0000 Uiso DR H462 H 0.7526 0.4893 0.6198 0.0454 1.0000 Uiso DR H511 H 0.2393 0.7179 0.6611 0.0408 1.0000 Uiso DR H521 H 0.0809 0.7894 0.6158 0.0544 1.0000 Uiso DR H522 H 0.1327 0.7928 0.5518 0.0544 1.0000 Uiso DR H531 H 0.0586 0.6167 0.5864 0.0653 1.0000 Uiso DR H532 H -0.0023 0.6571 0.5255 0.0653 1.0000 Uiso DR H541 H 0.1516 0.6248 0.4717 0.0614 1.0000 Uiso DR H542 H 0.1067 0.5266 0.4888 0.0614 1.0000 Uiso DR H551 H 0.2535 0.5487 0.5815 0.0489 1.0000 Uiso DR H552 H 0.3070 0.5493 0.5176 0.0489 1.0000 Uiso DR H561 H 0.3926 0.6811 0.6072 0.0438 1.0000 Uiso DR H562 H 0.3338 0.7218 0.5460 0.0438 1.0000 Uiso DR H611 H 0.1519 0.9347 0.6950 0.0419 1.0000 Uiso DR H621 H 0.3122 0.9151 0.8079 0.0556 1.0000 Uiso DR H622 H 0.2083 0.8379 0.7731 0.0556 1.0000 Uiso DR H631 H 0.1709 0.9435 0.8714 0.0712 1.0000 Uiso DR H632 H 0.0818 0.9504 0.8080 0.0712 1.0000 Uiso DR H641 H 0.1361 1.1097 0.8692 0.0645 1.0000 Uiso DR H642 H 0.2650 1.0921 0.8705 0.0645 1.0000 Uiso DR H651 H 0.2105 1.1847 0.7922 0.0555 1.0000 Uiso DR H652 H 0.1085 1.1061 0.7563 0.0555 1.0000 Uiso DR H661 H 0.3404 1.0727 0.7581 0.0473 1.0000 Uiso DR H662 H 0.2543 1.0829 0.6944 0.0473 1.0000 Uiso DR H711 H 0.5355 0.8097 0.5609 0.0435 1.0000 Uiso DR H721 H 0.7528 0.8015 0.6337 0.0791 1.0000 Uiso DR H722 H 0.6451 0.7340 0.6357 0.0791 1.0000 Uiso DR H731 H 0.7572 0.6476 0.5630 0.0771 1.0000 Uiso DR H732 H 0.6352 0.6562 0.5237 0.0771 1.0000 Uiso DR H741 H 0.8309 0.7748 0.5225 0.0571 1.0000 Uiso DR H742 H 0.7668 0.6932 0.4615 0.0571 1.0000 Uiso DR H751 H 0.7165 0.8529 0.4495 0.0766 1.0000 Uiso DR H752 H 0.6091 0.7859 0.4527 0.0766 1.0000 Uiso DR H761 H 0.7280 0.9327 0.5616 0.0777 1.0000 Uiso DR H762 H 0.6058 0.9413 0.5226 0.0777 1.0000 Uiso DR H811 H 0.7311 1.0376 0.6745 0.0445 1.0000 Uiso DR H821 H 0.7138 0.9552 0.7870 0.0641 1.0000 Uiso DR H822 H 0.7878 0.9144 0.7333 0.0641 1.0000 Uiso DR H831 H 0.9036 1.0160 0.8305 0.0750 1.0000 Uiso DR H832 H 0.9101 1.0598 0.7673 0.0750 1.0000 Uiso DR H841 H 0.8886 1.1892 0.8534 0.0703 1.0000 Uiso DR H842 H 0.7815 1.1318 0.8662 0.0703 1.0000 Uiso DR H851 H 0.7169 1.2487 0.8072 0.0639 1.0000 Uiso DR H852 H 0.7900 1.2109 0.7525 0.0639 1.0000 Uiso DR H861 H 0.5968 1.1047 0.7718 0.0532 1.0000 Uiso DR H862 H 0.6028 1.1511 0.7096 0.0532 1.0000 Uiso DR H1001 H 0.4729 0.3830 0.9529 0.1029 1.0000 Uiso DR H1002 H 0.3598 0.3892 0.9037 0.1029 1.0000 Uiso DR 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 B1 0.039(2) 0.0304(18) 0.0299(18) 0.0074(15) 0.0007(15) 0.0009(15) B2 0.0365(19) 0.0352(19) 0.0334(19) 0.0120(16) 0.0032(15) 0.0010(15) Br1 0.0547(2) 0.0416(2) 0.0449(2) 0.01902(16) 0.00539(16) -0.00002(16) Br2 0.0619(3) 0.0479(2) 0.0526(2) 0.02280(18) -0.00027(19) 0.00402(18) Br3 0.0905(3) 0.0379(2) 0.0361(2) 0.00493(16) 0.01051(19) -0.00445(19) Br4 0.0477(2) 0.0592(2) 0.0494(2) 0.02113(18) 0.01219(17) 0.01632(18) Cl1 0.1419(16) 0.0887(11) 0.1142(13) -0.0037(10) 0.0716(12) -0.0076(10) Cl2 0.0752(8) 0.0861(9) 0.0763(8) 0.0072(7) 0.0128(7) 0.0006(7) P1 0.0373(4) 0.0285(4) 0.0285(4) 0.0068(3) 0.0011(3) -0.0007(3) P2 0.0293(4) 0.0280(4) 0.0298(4) 0.0068(3) 0.0036(3) 0.0024(3) P3 0.0331(4) 0.0285(4) 0.0294(4) 0.0054(3) 0.0041(3) 0.0002(3) P4 0.0333(4) 0.0262(4) 0.0342(4) 0.0060(3) 0.0059(3) 0.0021(3) C1 0.0401(18) 0.0347(17) 0.0321(16) 0.0090(14) 0.0041(14) -0.0022(14) C2 0.0338(16) 0.0289(15) 0.0338(16) 0.0100(13) 0.0016(13) 0.0001(13) C3 0.0421(18) 0.0313(16) 0.0297(16) 0.0084(13) 0.0026(13) 0.0081(14) C4 0.0391(18) 0.0302(16) 0.0445(19) 0.0140(14) 0.0088(15) 0.0058(14) C11 0.0379(18) 0.0347(17) 0.0356(17) 0.0087(14) 0.0020(14) -0.0019(14) C12 0.050(2) 0.073(3) 0.062(3) 0.039(2) -0.010(2) -0.019(2) C13 0.045(2) 0.099(4) 0.071(3) 0.047(3) 0.000(2) -0.018(2) C14 0.043(2) 0.072(3) 0.063(3) 0.025(2) -0.0097(19) -0.010(2) C15 0.045(2) 0.065(3) 0.045(2) 0.019(2) -0.0091(17) -0.0019(19) C16 0.043(2) 0.053(2) 0.0344(18) 0.0109(16) -0.0018(15) 0.0009(16) C21 0.051(2) 0.0358(17) 0.0303(17) 0.0051(14) 0.0010(15) 0.0063(15) C22 0.049(2) 0.062(3) 0.050(2) 0.000(2) 0.0017(18) 0.015(2) C23 0.070(3) 0.080(3) 0.061(3) -0.006(3) 0.013(2) 0.029(3) C24 0.144(6) 0.079(4) 0.079(4) 0.016(3) 0.044(4) 0.064(4) C25 0.153(6) 0.036(2) 0.076(3) 0.006(2) 0.052(4) 0.022(3) C26 0.107(4) 0.034(2) 0.057(3) 0.0084(19) 0.031(3) 0.010(2) C31 0.0356(17) 0.0399(18) 0.0347(17) 0.0129(14) 0.0078(14) 0.0058(14) C32 0.0325(17) 0.0410(19) 0.057(2) 0.0146(17) 0.0119(16) 0.0041(14) C33 0.042(2) 0.069(3) 0.069(3) 0.033(2) 0.0206(19) 0.0120(19) C34 0.045(2) 0.068(3) 0.057(2) 0.015(2) 0.0190(19) 0.020(2) C35 0.057(3) 0.064(3) 0.058(3) -0.001(2) 0.017(2) 0.018(2) C36 0.043(2) 0.041(2) 0.056(2) 0.0007(17) 0.0125(17) 0.0076(16) C41 0.0308(16) 0.0287(15) 0.0329(16) 0.0056(13) 0.0026(13) 0.0016(12) C42 0.0332(17) 0.0420(18) 0.0371(18) 0.0102(15) 0.0052(14) 0.0020(14) C43 0.0331(18) 0.051(2) 0.047(2) 0.0138(17) 0.0049(15) -0.0021(15) C44 0.0366(18) 0.047(2) 0.046(2) 0.0093(17) -0.0029(15) 0.0009(15) C45 0.044(2) 0.045(2) 0.0334(18) 0.0061(15) -0.0039(15) 0.0009(16) C46 0.0373(18) 0.0409(18) 0.0341(17) 0.0110(15) 0.0016(14) -0.0003(14) C51 0.0380(17) 0.0300(16) 0.0329(16) 0.0056(13) 0.0064(14) -0.0008(13) C52 0.0371(19) 0.0368(18) 0.054(2) -0.0002(16) 0.0009(16) 0.0037(15) C53 0.037(2) 0.043(2) 0.071(3) -0.0063(19) 0.0013(19) -0.0066(16) C54 0.051(2) 0.040(2) 0.052(2) -0.0041(17) -0.0004(18) -0.0080(17) C55 0.050(2) 0.0309(16) 0.0418(19) 0.0044(15) 0.0141(16) 0.0038(15) C56 0.0357(17) 0.0356(17) 0.0349(17) 0.0025(14) 0.0046(14) -0.0002(14) C61 0.0370(17) 0.0331(16) 0.0335(17) 0.0044(14) 0.0070(14) 0.0022(13) C62 0.064(2) 0.0350(18) 0.047(2) 0.0135(16) 0.0252(18) 0.0076(17) C63 0.087(3) 0.040(2) 0.063(3) 0.0162(19) 0.044(2) 0.012(2) C64 0.077(3) 0.043(2) 0.043(2) 0.0026(17) 0.024(2) 0.0115(19) C65 0.057(2) 0.0326(17) 0.050(2) 0.0056(16) 0.0163(18) 0.0044(16) C66 0.046(2) 0.0297(16) 0.0435(19) 0.0073(15) 0.0127(16) 0.0028(14) C71 0.0365(17) 0.0307(16) 0.0384(18) 0.0028(14) 0.0046(14) 0.0022(13) C72 0.107(4) 0.058(3) 0.052(2) 0.029(2) 0.039(3) 0.048(3) C73 0.102(4) 0.042(2) 0.066(3) 0.023(2) 0.043(3) 0.038(2) C74 0.054(2) 0.046(2) 0.044(2) 0.0063(17) 0.0162(17) 0.0156(17) C75 0.100(4) 0.059(3) 0.044(2) 0.020(2) 0.028(2) 0.040(3) C76 0.114(4) 0.044(2) 0.052(2) 0.021(2) 0.042(3) 0.035(2) C81 0.0383(18) 0.0341(17) 0.0370(18) 0.0040(14) 0.0091(14) -0.0037(14) C82 0.046(2) 0.038(2) 0.064(3) -0.0004(18) -0.0072(19) 0.0046(16) C83 0.044(2) 0.065(3) 0.068(3) 0.007(2) -0.008(2) -0.003(2) C84 0.056(2) 0.052(2) 0.053(2) -0.003(2) -0.006(2) -0.0140(19) C85 0.063(3) 0.038(2) 0.051(2) 0.0026(17) 0.0033(19) -0.0096(18) C86 0.050(2) 0.0314(17) 0.048(2) 0.0040(16) 0.0038(17) -0.0003(15) C100 0.073(3) 0.104(4) 0.085(4) 0.017(3) 0.032(3) 0.010(3) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328 2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -4 -1 1 0.090 1 -4 -6 0.040 -1 4 6 0.130 3 1 -2 0.054 0 -1 5 0.142 -1 5 -1 0.108 0 -2 3 0.135 -1 3 -4 0.129 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag Br1 B1 P1 121.75(19) yes Br1 B1 P2 114.84(19) yes P1 B1 P2 101.01(16) yes Br1 B1 H1 106.0 no P1 B1 H1 106.0 no P2 B1 H1 106.0 no Br2 B2 P3 115.36(19) yes Br2 B2 P4 122.3(2) yes P3 B2 P4 101.37(17) yes Br2 B2 H2 105.5 no P3 B2 H2 105.5 no P4 B2 H2 105.5 no B1 P1 C1 97.86(15) yes B1 P1 C11 117.68(16) yes C1 P1 C11 105.86(15) yes B1 P1 C21 112.85(16) yes C1 P1 C21 108.89(16) yes C11 P1 C21 112.12(16) yes B1 P2 C2 102.20(15) yes B1 P2 C31 116.97(16) yes C2 P2 C31 108.33(15) yes B1 P2 C41 110.29(15) yes C2 P2 C41 109.94(14) yes C31 P2 C41 108.83(15) yes B2 P3 C3 102.48(15) yes B2 P3 C51 116.69(16) yes C3 P3 C51 108.75(15) yes B2 P3 C61 110.24(16) yes C3 P3 C61 109.14(15) yes C51 P3 C61 109.18(15) yes B2 P4 C4 98.32(16) yes B2 P4 C71 117.37(16) yes C4 P4 C71 106.58(16) yes B2 P4 C81 112.09(16) yes C4 P4 C81 109.04(16) yes C71 P4 C81 112.10(16) yes P1 C1 C2 108.9(2) yes P1 C1 H11 109.6 no C2 C1 H11 109.6 no P1 C1 H12 109.6 no C2 C1 H12 109.6 no H11 C1 H12 109.5 no C1 C2 P2 110.0(2) yes C1 C2 H21 109.3 no P2 C2 H21 109.3 no C1 C2 H22 109.3 no P2 C2 H22 109.3 no H21 C2 H22 109.5 no P3 C3 C4 109.3(2) yes P3 C3 H31 109.5 no C4 C3 H31 109.5 no P3 C3 H32 109.5 no C4 C3 H32 109.5 no H31 C3 H32 109.5 no C3 C4 P4 109.3(2) yes C3 C4 H41 109.5 no P4 C4 H41 109.5 no C3 C4 H42 109.5 no P4 C4 H42 109.5 no H41 C4 H42 109.5 no P1 C11 C12 114.5(2) yes P1 C11 C16 113.3(2) yes C12 C11 C16 110.4(3) yes P1 C11 H111 105.9 no C12 C11 H111 105.9 no C16 C11 H111 105.9 no C11 C12 C13 110.6(3) yes C11 C12 H121 109.2 no C13 C12 H121 109.2 no C11 C12 H122 109.2 no C13 C12 H122 109.2 no H121 C12 H122 109.5 no C12 C13 C14 110.7(4) yes C12 C13 H131 109.2 no C14 C13 H131 109.1 no C12 C13 H132 109.1 no C14 C13 H132 109.2 no H131 C13 H132 109.5 no C13 C14 C15 110.8(3) yes C13 C14 H141 109.2 no C15 C14 H141 109.2 no C13 C14 H142 109.2 no C15 C14 H142 109.1 no H141 C14 H142 109.5 no C14 C15 C16 111.3(3) yes C14 C15 H151 109.0 no C16 C15 H151 109.0 no C14 C15 H152 109.0 no C16 C15 H152 109.0 no H151 C15 H152 109.5 no C11 C16 C15 110.0(3) yes C11 C16 H161 109.3 no C15 C16 H161 109.4 no C11 C16 H162 109.3 no C15 C16 H162 109.3 no H161 C16 H162 109.5 no P1 C21 C22 112.0(3) yes P1 C21 C26 111.0(3) yes C22 C21 C26 110.6(3) yes P1 C21 H211 107.7 no C22 C21 H211 107.7 no C26 C21 H211 107.7 no C21 C22 C23 111.5(4) yes C21 C22 H221 109.0 no C23 C22 H221 109.0 no C21 C22 H222 109.0 no C23 C22 H222 109.0 no H221 C22 H222 109.5 no C22 C23 C24 112.3(4) yes C22 C23 H231 108.7 no C24 C23 H231 108.8 no C22 C23 H232 108.8 no C24 C23 H232 108.7 no H231 C23 H232 109.5 no C23 C24 C25 110.9(4) yes C23 C24 H241 109.1 no C25 C24 H241 109.1 no C23 C24 H242 109.1 no C25 C24 H242 109.2 no H241 C24 H242 109.5 no C24 C25 C26 110.9(5) yes C24 C25 H251 109.2 no C26 C25 H251 109.1 no C24 C25 H252 109.1 no C26 C25 H252 109.2 no H251 C25 H252 109.5 no C21 C26 C25 110.5(4) yes C21 C26 H261 109.3 no C25 C26 H261 109.2 no C21 C26 H262 109.2 no C25 C26 H262 109.2 no H261 C26 H262 109.5 no P2 C31 C32 111.8(2) yes P2 C31 C36 112.0(2) yes C32 C31 C36 109.9(3) yes P2 C31 H311 107.7 no C32 C31 H311 107.6 no C36 C31 H311 107.7 no C31 C32 C33 111.0(3) yes C31 C32 H321 109.1 no C33 C32 H321 109.1 no C31 C32 H322 109.1 no C33 C32 H322 109.1 no H321 C32 H322 109.5 no C32 C33 C34 111.2(3) yes C32 C33 H331 109.1 no C34 C33 H331 109.1 no C32 C33 H332 109.0 no C34 C33 H332 109.0 no H331 C33 H332 109.5 no C33 C34 C35 111.0(3) yes C33 C34 H341 109.1 no C35 C34 H341 109.1 no C33 C34 H342 109.1 no C35 C34 H342 109.1 no H341 C34 H342 109.5 no C34 C35 C36 112.5(4) yes C34 C35 H351 108.8 no C36 C35 H351 108.6 no C34 C35 H352 108.7 no C36 C35 H352 108.7 no H351 C35 H352 109.5 no C31 C36 C35 110.7(3) yes C31 C36 H361 109.1 no C35 C36 H361 109.2 no C31 C36 H362 109.1 no C35 C36 H362 109.2 no H361 C36 H362 109.5 no P2 C41 C42 112.5(2) yes P2 C41 C46 110.3(2) yes C42 C41 C46 110.1(3) yes P2 C41 H411 107.9 no C42 C41 H411 107.9 no C46 C41 H411 107.9 no C41 C42 C43 110.8(3) yes C41 C42 H421 109.1 no C43 C42 H421 109.2 no C41 C42 H422 109.1 no C43 C42 H422 109.2 no H421 C42 H422 109.5 no C42 C43 C44 111.2(3) yes C42 C43 H431 109.0 no C44 C43 H431 109.0 no C42 C43 H432 109.1 no C44 C43 H432 109.0 no H431 C43 H432 109.5 no C43 C44 C45 111.3(3) yes C43 C44 H441 109.0 no C45 C44 H441 109.0 no C43 C44 H442 109.1 no C45 C44 H442 109.1 no H441 C44 H442 109.5 no C44 C45 C46 111.8(3) yes C44 C45 H451 108.9 no C46 C45 H451 108.9 no C44 C45 H452 108.8 no C46 C45 H452 108.9 no H451 C45 H452 109.5 no C45 C46 C41 111.0(3) yes C45 C46 H461 109.1 no C41 C46 H461 109.1 no C45 C46 H462 109.1 no C41 C46 H462 109.1 no H461 C46 H462 109.5 no P3 C51 C52 112.0(2) yes P3 C51 C56 111.2(2) yes C52 C51 C56 110.8(3) yes P3 C51 H511 107.6 no C52 C51 H511 107.6 no C56 C51 H511 107.5 no C51 C52 C53 111.0(3) yes C51 C52 H521 109.1 no C53 C52 H521 109.1 no C51 C52 H522 109.1 no C53 C52 H522 109.1 no H521 C52 H522 109.5 no C52 C53 C54 111.5(3) yes C52 C53 H531 109.0 no C54 C53 H531 108.9 no C52 C53 H532 109.0 no C54 C53 H532 109.0 no H531 C53 H532 109.5 no C53 C54 C55 110.8(3) yes C53 C54 H541 109.1 no C55 C54 H541 109.1 no C53 C54 H542 109.2 no C55 C54 H542 109.2 no H541 C54 H542 109.5 no C54 C55 C56 110.7(3) yes C54 C55 H551 109.1 no C56 C55 H551 109.1 no C54 C55 H552 109.2 no C56 C55 H552 109.2 no H551 C55 H552 109.5 no C51 C56 C55 111.6(3) yes C51 C56 H561 109.0 no C55 C56 H561 109.0 no C51 C56 H562 108.9 no C55 C56 H562 108.9 no H561 C56 H562 109.5 no P3 C61 C62 110.0(2) yes P3 C61 C66 112.3(2) yes C62 C61 C66 110.7(3) yes P3 C61 H611 107.9 no C62 C61 H611 107.9 no C66 C61 H611 107.9 no C61 C62 C63 110.6(3) yes C61 C62 H621 109.2 no C63 C62 H621 109.1 no C61 C62 H622 109.2 no C63 C62 H622 109.2 no H621 C62 H622 109.5 no C62 C63 C64 112.3(3) yes C62 C63 H631 108.8 no C64 C63 H631 108.8 no C62 C63 H632 108.8 no C64 C63 H632 108.7 no H631 C63 H632 109.5 no C63 C64 C65 112.2(3) yes C63 C64 H641 108.8 no C65 C64 H641 108.8 no C63 C64 H642 108.7 no C65 C64 H642 108.8 no H641 C64 H642 109.5 no C64 C65 C66 111.4(3) yes C64 C65 H651 109.0 no C66 C65 H651 109.0 no C64 C65 H652 108.9 no C66 C65 H652 109.0 no H651 C65 H652 109.5 no C61 C66 C65 110.5(3) yes C61 C66 H661 109.2 no C65 C66 H661 109.3 no C61 C66 H662 109.2 no C65 C66 H662 109.2 no H661 C66 H662 109.5 no P4 C71 C72 114.3(3) yes P4 C71 C76 113.2(2) yes C72 C71 C76 110.0(3) yes P4 C71 H711 106.2 no C72 C71 H711 106.2 no C76 C71 H711 106.2 no C71 C72 C73 111.5(3) yes C71 C72 H721 108.9 no C73 C72 H721 108.9 no C71 C72 H722 109.0 no C73 C72 H722 109.0 no H721 C72 H722 109.5 no C72 C73 C74 111.8(3) yes C72 C73 H731 108.9 no C74 C73 H731 108.9 no C72 C73 H732 108.8 no C74 C73 H732 108.9 no H731 C73 H732 109.5 no C73 C74 C75 110.0(3) yes C73 C74 H741 109.3 no C75 C74 H741 109.3 no C73 C74 H742 109.4 no C75 C74 H742 109.4 no H741 C74 H742 109.5 no C74 C75 C76 111.3(3) yes C74 C75 H751 109.1 no C76 C75 H751 109.1 no C74 C75 H752 109.0 no C76 C75 H752 108.9 no H751 C75 H752 109.5 no C75 C76 C71 111.1(3) yes C75 C76 H761 109.0 no C71 C76 H761 109.1 no C75 C76 H762 109.1 no C71 C76 H762 109.1 no H761 C76 H762 109.5 no P4 C81 C82 110.5(2) yes P4 C81 C86 111.9(2) yes C82 C81 C86 109.6(3) yes P4 C81 H811 108.3 no C82 C81 H811 108.3 no C86 C81 H811 108.2 no C81 C82 C83 110.3(3) yes C81 C82 H821 109.2 no C83 C82 H821 109.3 no C81 C82 H822 109.3 no C83 C82 H822 109.2 no H821 C82 H822 109.5 no C82 C83 C84 112.0(3) yes C82 C83 H831 108.8 no C84 C83 H831 108.8 no C82 C83 H832 108.9 no C84 C83 H832 108.9 no H831 C83 H832 109.5 no C83 C84 C85 111.2(4) yes C83 C84 H841 109.0 no C85 C84 H841 109.0 no C83 C84 H842 109.1 no C85 C84 H842 109.0 no H841 C84 H842 109.5 no C84 C85 C86 112.3(3) yes C84 C85 H851 108.8 no C86 C85 H851 108.8 no C84 C85 H852 108.7 no C86 C85 H852 108.7 no H851 C85 H852 109.5 no C81 C86 C85 111.7(3) yes C81 C86 H861 108.9 no C85 C86 H861 108.9 no C81 C86 H862 108.9 no C85 C86 H862 108.9 no H861 C86 H862 109.5 no Cl2 C100 Cl1 113.2(3) yes Cl2 C100 H1001 108.5 no Cl1 C100 H1001 108.6 no Cl2 C100 H1002 108.5 no Cl1 C100 H1002 108.5 no H1001 C100 H1002 109.5 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag B1 Br1 2.013(4) yes B1 P1 1.955(4) yes B1 P2 1.960(4) yes B1 H1 1.110 no B2 Br2 1.997(4) yes B2 P3 1.952(4) yes B2 P4 1.938(4) yes B2 H2 1.110 no Cl1 C100 1.738(6) yes Cl2 C100 1.743(6) yes P1 C1 1.828(3) yes P1 C11 1.835(3) yes P1 C21 1.831(4) yes P2 C2 1.826(3) yes P2 C31 1.829(3) yes P2 C41 1.827(3) yes P3 C3 1.827(3) yes P3 C51 1.830(3) yes P3 C61 1.830(3) yes P4 C4 1.828(3) yes P4 C71 1.830(3) yes P4 C81 1.825(3) yes C1 C2 1.540(5) yes C1 H11 0.950 no C1 H12 0.950 no C2 H21 0.950 no C2 H22 0.950 no C3 C4 1.529(5) yes C3 H31 0.950 no C3 H32 0.950 no C4 H41 0.950 no C4 H42 0.950 no C11 C12 1.523(5) yes C11 C16 1.532(5) yes C11 H111 0.950 no C12 C13 1.524(6) yes C12 H121 0.950 no C12 H122 0.950 no C13 C14 1.528(6) yes C13 H131 0.950 no C13 H132 0.950 no C14 C15 1.516(6) yes C14 H141 0.950 no C14 H142 0.950 no C15 C16 1.529(5) yes C15 H151 0.950 no C15 H152 0.950 no C16 H161 0.950 no C16 H162 0.950 no C21 C22 1.524(5) yes C21 C26 1.538(5) yes C21 H211 0.950 no C22 C23 1.532(6) yes C22 H221 0.950 no C22 H222 0.950 no C23 C24 1.511(8) yes C23 H231 0.950 no C23 H232 0.950 no C24 C25 1.521(9) yes C24 H241 0.950 no C24 H242 0.950 no C25 C26 1.530(6) yes C25 H251 0.950 no C25 H252 0.950 no C26 H261 0.950 no C26 H262 0.950 no C31 C32 1.534(5) yes C31 C36 1.537(5) yes C31 H311 0.950 no C32 C33 1.516(5) yes C32 H321 0.950 no C32 H322 0.950 no C33 C34 1.511(6) yes C33 H331 0.950 no C33 H332 0.950 no C34 C35 1.520(6) yes C34 H341 0.950 no C34 H342 0.950 no C35 C36 1.524(5) yes C35 H351 0.950 no C35 H352 0.950 no C36 H361 0.950 no C36 H362 0.950 no C41 C42 1.532(5) yes C41 C46 1.541(4) yes C41 H411 0.950 no C42 C43 1.520(5) yes C42 H421 0.950 no C42 H422 0.950 no C43 C44 1.517(5) yes C43 H431 0.950 no C43 H432 0.950 no C44 C45 1.513(5) yes C44 H441 0.950 no C44 H442 0.950 no C45 C46 1.540(5) yes C45 H451 0.950 no C45 H452 0.950 no C46 H461 0.950 no C46 H462 0.950 no C51 C52 1.534(5) yes C51 C56 1.536(5) yes C51 H511 0.950 no C52 C53 1.527(5) yes C52 H521 0.950 no C52 H522 0.950 no C53 C54 1.510(6) yes C53 H531 0.950 no C53 H532 0.950 no C54 C55 1.516(5) yes C54 H541 0.950 no C54 H542 0.950 no C55 C56 1.523(5) yes C55 H551 0.950 no C55 H552 0.950 no C56 H561 0.950 no C56 H562 0.950 no C61 C62 1.544(5) yes C61 C66 1.540(4) yes C61 H611 0.950 no C62 C63 1.518(5) yes C62 H621 0.950 no C62 H622 0.950 no C63 C64 1.516(5) yes C63 H631 0.950 no C63 H632 0.950 no C64 C65 1.505(5) yes C64 H641 0.950 no C64 H642 0.950 no C65 C66 1.524(5) yes C65 H651 0.950 no C65 H652 0.950 no C66 H661 0.950 no C66 H662 0.950 no C71 C72 1.516(5) yes C71 C76 1.518(5) yes C71 H711 0.950 no C72 C73 1.524(6) yes C72 H721 0.950 no C72 H722 0.950 no C73 C74 1.494(6) yes C73 H731 0.950 no C73 H732 0.950 no C74 C75 1.519(5) yes C74 H741 0.950 no C74 H742 0.950 no C75 C76 1.525(6) yes C75 H751 0.950 no C75 H752 0.950 no C76 H761 0.950 no C76 H762 0.950 no C81 C82 1.547(5) yes C81 C86 1.531(5) yes C81 H811 0.950 no C82 C83 1.536(5) yes C82 H821 0.950 no C82 H822 0.950 no C83 C84 1.514(6) yes C83 H831 0.950 no C83 H832 0.950 no C84 C85 1.519(6) yes C84 H841 0.950 no C84 H842 0.950 no C85 C86 1.513(5) yes C85 H851 0.950 no C85 H852 0.950 no C86 H861 0.950 no C86 H862 0.950 no C100 H1001 0.950 no C100 H1002 0.950 no loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.500 150 30 ' ' 2 0.509 0.958 0.088 40 2 ' ' 3 0.491 0.042 0.911 39 2 ' '