#------------------------------------------------------------------------------ #$Date: 2024-01-06 09:57:03 +0200 (Sat, 06 Jan 2024) $ #$Revision: 288789 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247630.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_7247630 loop_ _publ_author_name 'Gao, Cheng-Cheng' 'Tang, Xue-Na' 'Miao, Jing-Ling' 'Li, Yu' 'Li, Cuncheng' 'Liu, Guang-Ning' _publ_section_title ; Regulating the crystal and electronic structures and optical properties of hybrid bromoplumbates with alkylated N, S- or P-containing aromatic cations ; _journal_issue 47 _journal_name_full CrystEngComm _journal_page_first 6556 _journal_page_last 6567 _journal_paper_doi 10.1039/D3CE00931A _journal_volume 25 _journal_year 2023 _chemical_formula_moiety 'Br3 Pb, C9 H10 N S' _chemical_formula_sum 'C9 H10 Br3 N Pb S' _chemical_formula_weight 611.16 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2023-09-20 _audit_creation_method ; FinalCif V106 by Daniel Kratzert, Freiburg 2023, https://dkratzert.de/finalcif.html ; _audit_update_record ; 2023-09-21 deposited with the CCDC. 2023-11-01 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 17.7030(10) _cell_length_b 7.8270(3) _cell_length_c 20.1031(11) _cell_measurement_reflns_used 2021 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.6940 _cell_measurement_theta_min 4.1490 _cell_volume 2785.5(2) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SIR2004 (Burla et al., 2007)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.0355 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega 35.00 88.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 15.8569 178.0000 -90.0000 53 #__ type_ start__ end____ width___ exp.time_ 2 omega -53.00 33.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 15.8569 -37.0000 -30.0000 86 #__ type_ start__ end____ width___ exp.time_ 3 omega -83.00 -48.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -16.9507 -57.0000 120.0000 35 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos, Gemini' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0172086000 _diffrn_orient_matrix_UB_12 0.0594442000 _diffrn_orient_matrix_UB_13 -0.0218828000 _diffrn_orient_matrix_UB_21 0.0358088000 _diffrn_orient_matrix_UB_22 0.0368702000 _diffrn_orient_matrix_UB_23 -0.0066077000 _diffrn_orient_matrix_UB_31 0.0051855000 _diffrn_orient_matrix_UB_32 -0.0576396000 _diffrn_orient_matrix_UB_33 -0.0268689000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1061 _diffrn_reflns_av_unetI/netI 0.1333 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 7972 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.349 _diffrn_reflns_theta_min 3.067 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 20.840 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.07230 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 2.915 _exptl_crystal_description prism _exptl_crystal_F_000 2192 _exptl_crystal_preparation Luminescent _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _refine_diff_density_max 2.555 _refine_diff_density_min -3.082 _refine_diff_density_rms 0.435 _refine_ls_extinction_coef 0.00061(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 0.911 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 138 _refine_ls_number_reflns 2546 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 0.910 _refine_ls_R_factor_all 0.1258 _refine_ls_R_factor_gt 0.0667 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0504P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1294 _refine_ls_wR_factor_ref 0.1604 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1292 _reflns_number_total 2546 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; 61.res created by SHELXL-2014/7 TITL 170413_lgn_zjl_b21_a.res in Pbca REM Old TITL 170413_LGN_ZJL_B21 in Pbca REM SHELXT solution in Pbca REM R1 0.168, Rweak 0.057, Alpha 0.150, Orientation as input REM Formula found by SHELXT: C12 Br3 N Pb S CELL 0.71073 17.703 7.827 20.1031 90 90 90 ZERR 8 0.001 0.0003 0.0011 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Br N Pb S UNIT 72 80 24 8 8 8 ISOR 0.01 0.02 C6 C7 L.S. 30 PLAN 10 SIZE 0.05 0.1 0.4 TEMP 20(2) BOND $H list 4 fmap 2 acta SHEL 999 0.83 REM REM REM WGHT 0.050400 EXTI 0.000614 FVAR 0.09138 PB1 5 0.746868 0.136024 0.417220 11.00000 0.03244 0.02687 = 0.04055 0.00090 -0.00097 -0.00155 BR1 3 0.881999 0.361704 0.410066 11.00000 0.02805 0.03869 = 0.06081 0.00152 0.00077 0.00290 BR2 3 0.683516 0.375626 0.318266 11.00000 0.04399 0.05293 = 0.03598 0.00463 -0.00563 0.00043 BR3 3 0.676802 0.383306 0.515013 11.00000 0.03779 0.05097 = 0.03590 -0.00076 0.00238 -0.00494 S1 6 0.507046 0.262583 0.447356 11.00000 0.04595 0.04718 = 0.03931 0.00517 -0.00571 -0.00809 N1 4 0.457531 0.469434 0.361897 11.00000 0.05274 0.01918 = 0.04700 -0.00232 0.01245 0.00183 C1 1 0.427394 0.203728 0.402876 11.00000 0.04942 0.03832 = 0.03728 -0.01007 0.00828 -0.00115 C2 1 0.385667 0.051333 0.405957 11.00000 0.05184 0.03196 = 0.04813 -0.00597 -0.00034 -0.01408 AFIX 43 H2 2 0.397839 -0.032696 0.436858 11.00000 -1.20000 AFIX 0 C3 1 0.329122 0.029424 0.364444 11.00000 0.09685 0.02787 = 0.04780 -0.01345 -0.01745 -0.01552 AFIX 43 H3 2 0.303196 -0.073908 0.365016 11.00000 -1.20000 AFIX 0 C4 1 0.305831 0.159479 0.318115 11.00000 0.05308 0.03729 = 0.05597 -0.01743 -0.00807 0.00072 AFIX 43 H4 2 0.263913 0.145199 0.290790 11.00000 -1.20000 AFIX 0 C5 1 0.349260 0.307655 0.316317 11.00000 0.02702 0.04150 = 0.03804 -0.01154 0.01093 -0.00148 AFIX 43 H5 2 0.337348 0.393106 0.285933 11.00000 -1.20000 AFIX 0 C6 1 0.408705 0.329678 0.358129 11.00000 0.02096 0.03273 = 0.03870 -0.00727 0.00722 0.00111 C7 1 0.508746 0.445985 0.407465 11.00000 0.02738 0.04563 = 0.04103 0.00099 0.01302 0.00071 AFIX 43 H7 2 0.544657 0.529159 0.417023 11.00000 -1.20000 AFIX 0 C8 1 0.450732 0.624232 0.319200 11.00000 0.07091 0.02703 = 0.05263 0.00791 -0.00124 -0.00605 AFIX 23 H8A 2 0.479350 0.716949 0.338948 11.00000 -1.20000 H8B 2 0.398195 0.659027 0.317137 11.00000 -1.20000 AFIX 0 C9 1 0.478995 0.591966 0.250640 11.00000 0.04594 0.07632 = 0.05313 0.02630 0.00192 0.01557 AFIX 137 H9A 2 0.468286 0.689190 0.223097 11.00000 -1.50000 H9B 2 0.454384 0.492913 0.232655 11.00000 -1.50000 H9C 2 0.532549 0.572976 0.251931 11.00000 -1.50000 AFIX 0 HKLF 4 REM 170413_lgn_zjl_b21_a.res in Pbca REM R1 = 0.0667 for 1292 Fo > 4sig(Fo) and 0.1258 for all 2546 data REM 138 parameters refined using 12 restraints END WGHT 0.0506 0.0000 REM Highest difference peak 2.555, deepest hole -3.082, 1-sigma level 0.435 Q1 1 0.7446 -0.0036 0.4183 11.00000 0.05 2.56 Q2 1 0.7464 0.1321 0.4696 11.00000 0.05 2.51 Q3 1 0.7453 0.2772 0.4170 11.00000 0.05 2.29 Q4 1 0.7460 -0.1106 0.4231 11.00000 0.05 2.29 Q5 1 0.7478 0.1338 0.3636 11.00000 0.05 2.17 Q6 1 0.6810 0.3789 0.2659 11.00000 0.05 1.58 Q7 1 0.8276 0.1312 0.4563 11.00000 0.05 1.57 Q8 1 0.7807 0.2548 0.3789 11.00000 0.05 1.52 Q9 1 0.7143 0.2883 0.4769 11.00000 0.05 1.50 Q10 1 0.6664 0.6425 0.4950 11.00000 0.05 1.48 REM The information below was added by Olex2. REM REM R1 = 0.0667 for 1292 Fo > 4sig(Fo) and 0.1258 for all 10182 data REM n/a parameters refined using n/a restraints REM Highest difference peak 2.56, deepest hole -3.08 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1258 REM R1_gt = 0.0667 REM wR_ref = 0.1604 REM GOOF = 0.911 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 10182 REM Reflections_gt = 1292 REM Parameters = n/a REM Hole = -3.08 REM Peak = 2.56 REM Flack = n/a ; _cod_data_source_file d3ce00931a2.cif _cod_data_source_block cmp2 _cod_depositor_comments 'Adding full bibliography for 7247629--7247634.cif.' _cod_database_code 7247630 _chemical_oxdiff_formula 'C H N S Br Pb' _shelx_shelxl_version_number 2014/7 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 3.a Secondary CH2 refined with riding coordinates: C8(H8A,H8B) 3.b Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5), C7(H7) 3.c Idealised Me refined as rotating group: C9(H9A,H9B,H9C) ; _olex2_submission_special_instructions 'No special instructions were received' _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. ; _reflns_odcompleteness_completeness 99.51 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _shelx_estimated_absorpt_t_min 0.044 _shelx_estimated_absorpt_t_max 0.422 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, 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 Pb1 Pb 0.74687(4) 0.13602(7) 0.41722(3) 0.0333(3) Uani 1 1 d . . . . . Br1 Br 0.88200(12) 0.3617(2) 0.41007(9) 0.0425(5) Uani 1 1 d . . . . . Br2 Br 0.68352(13) 0.3756(2) 0.31827(8) 0.0443(6) Uani 1 1 d . . . . . Br3 Br 0.67680(12) 0.3833(2) 0.51501(8) 0.0416(5) Uani 1 1 d . . . . . S1 S 0.5070(3) 0.2626(5) 0.4474(2) 0.0441(13) Uani 1 1 d . . . . . N1 N 0.4575(10) 0.4694(14) 0.3619(6) 0.040(4) Uani 1 1 d . . . . . C1 C 0.4274(12) 0.204(2) 0.4029(8) 0.042(5) Uani 1 1 d . . . . . C2 C 0.3857(13) 0.051(2) 0.4060(8) 0.044(5) Uani 1 1 d . . . . . H2 H 0.3978 -0.0327 0.4369 0.053 Uiso 1 1 calc R . . . . C3 C 0.3291(15) 0.029(2) 0.3644(8) 0.058(7) Uani 1 1 d . . . . . H3 H 0.3032 -0.0739 0.3650 0.069 Uiso 1 1 calc R . . . . C4 C 0.3058(14) 0.1595(19) 0.3181(8) 0.049(6) Uani 1 1 d . . . . . H4 H 0.2639 0.1452 0.2908 0.059 Uiso 1 1 calc R . . . . C5 C 0.3493(11) 0.308(2) 0.3163(8) 0.036(4) Uani 1 1 d . . . . . H5 H 0.3373 0.3931 0.2859 0.043 Uiso 1 1 calc R . . . . C6 C 0.4087(11) 0.3297(19) 0.3581(8) 0.031(4) Uani 1 1 d . U . . . C7 C 0.5087(12) 0.446(2) 0.4075(7) 0.038(4) Uani 1 1 d . U . . . H7 H 0.5447 0.5292 0.4170 0.046 Uiso 1 1 calc R . . . . C8 C 0.4507(14) 0.6242(17) 0.3192(8) 0.050(6) Uani 1 1 d . . . . . H8A H 0.4794 0.7169 0.3389 0.060 Uiso 1 1 calc R . . . . H8B H 0.3982 0.6590 0.3171 0.060 Uiso 1 1 calc R . . . . C9 C 0.4790(14) 0.592(2) 0.2506(8) 0.058(6) Uani 1 1 d . . . . . H9A H 0.4683 0.6892 0.2231 0.088 Uiso 1 1 calc GR . . . . H9B H 0.4544 0.4929 0.2327 0.088 Uiso 1 1 calc GR . . . . H9C H 0.5325 0.5730 0.2519 0.088 Uiso 1 1 calc GR . . . . 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 Pb1 0.0324(5) 0.0269(4) 0.0406(5) 0.0009(3) -0.0010(3) -0.0016(3) Br1 0.0280(13) 0.0387(10) 0.0608(11) 0.0015(8) 0.0008(10) 0.0029(9) Br2 0.0440(15) 0.0529(11) 0.0360(9) 0.0046(7) -0.0056(9) 0.0004(10) Br3 0.0378(13) 0.0510(10) 0.0359(8) -0.0008(7) 0.0024(9) -0.0049(10) S1 0.046(4) 0.047(3) 0.039(2) 0.005(2) -0.006(3) -0.008(3) N1 0.053(13) 0.019(7) 0.047(8) -0.002(6) 0.012(9) 0.002(8) C1 0.049(16) 0.038(10) 0.037(9) -0.010(8) 0.008(10) -0.001(11) C2 0.052(17) 0.032(10) 0.048(10) -0.006(8) 0.000(11) -0.014(11) C3 0.10(2) 0.028(9) 0.048(10) -0.013(8) -0.017(13) -0.016(11) C4 0.053(17) 0.037(10) 0.056(11) -0.017(9) -0.008(12) 0.001(11) C5 0.027(13) 0.042(10) 0.038(9) -0.012(8) 0.011(9) -0.001(9) C6 0.021(8) 0.033(7) 0.039(7) -0.007(6) 0.007(7) 0.001(7) C7 0.027(9) 0.046(7) 0.041(7) 0.001(6) 0.013(7) 0.001(7) C8 0.071(19) 0.027(9) 0.053(11) 0.008(8) -0.001(11) -0.006(10) C9 0.046(14) 0.076(13) 0.053(12) 0.026(10) 0.002(12) 0.016(12) 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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 Br1 Pb1 Br1 171.30(6) . 8_755 ? Br1 Pb1 Br2 92.27(5) . 8_755 ? Br1 Pb1 Br3 88.93(5) . . ? Br1 Pb1 Br3 93.38(5) . 8_755 ? Br2 Pb1 Br1 97.33(6) . 8_755 ? Br2 Pb1 Br1 84.02(5) . . ? Br2 Pb1 Br1 79.04(5) 8_755 8_755 ? Br2 Pb1 Br2 97.82(6) . 8_755 ? Br2 Pb1 Br3 82.87(5) . . ? Br2 Pb1 Br3 176.07(6) . 8_755 ? Br3 Pb1 Br1 84.79(5) 8_755 8_755 ? Br3 Pb1 Br1 99.76(5) . 8_755 ? Br3 Pb1 Br2 79.30(5) 8_755 8_755 ? Br3 Pb1 Br2 178.68(5) . 8_755 ? Br3 Pb1 Br3 100.07(6) . 8_755 ? Pb1 Br1 Pb1 79.60(5) . 8_765 ? Pb1 Br2 Pb1 80.48(4) . 8_765 ? Pb1 Br3 Pb1 79.47(4) . 8_765 ? C7 S1 C1 89.7(9) . . ? C6 N1 C8 123.8(16) . . ? C7 N1 C6 111.0(14) . . ? C7 N1 C8 125.2(17) . . ? C2 C1 S1 129.1(14) . . ? C6 C1 S1 110.1(13) . . ? C6 C1 C2 120.7(18) . . ? C1 C2 H2 120.5 . . ? C3 C2 C1 118.9(17) . . ? C3 C2 H2 120.5 . . ? C2 C3 H3 118.8 . . ? C2 C3 C4 122.4(17) . . ? C4 C3 H3 118.8 . . ? C3 C4 H4 121.7 . . ? C5 C4 C3 116.6(19) . . ? C5 C4 H4 121.7 . . ? C4 C5 H5 119.4 . . ? C6 C5 C4 121.2(16) . . ? C6 C5 H5 119.4 . . ? C1 C6 N1 112.2(16) . . ? C5 C6 N1 127.8(15) . . ? C5 C6 C1 120.0(16) . . ? S1 C7 H7 121.5 . . ? N1 C7 S1 117.0(15) . . ? N1 C7 H7 121.5 . . ? N1 C8 H8A 109.3 . . ? N1 C8 H8B 109.3 . . ? N1 C8 C9 111.6(14) . . ? H8A C8 H8B 108.0 . . ? C9 C8 H8A 109.3 . . ? C9 C8 H8B 109.3 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? 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 Pb1 Br1 2.977(2) . ? Pb1 Br1 3.136(2) 8_755 ? Pb1 Br2 3.1032(18) 8_755 ? Pb1 Br2 2.9550(17) . ? Pb1 Br3 3.0989(18) 8_755 ? Pb1 Br3 3.0248(18) . ? Br1 Pb1 3.136(2) 8_765 ? Br2 Pb1 3.1032(18) 8_765 ? Br3 Pb1 3.0989(18) 8_765 ? S1 C1 1.73(2) . ? S1 C7 1.645(17) . ? N1 C6 1.40(2) . ? N1 C7 1.30(2) . ? N1 C8 1.490(17) . ? C1 C2 1.40(2) . ? C1 C6 1.37(2) . ? C2 H2 0.9300 . ? C2 C3 1.31(3) . ? C3 H3 0.9300 . ? C3 C4 1.44(2) . ? C4 H4 0.9300 . ? C4 C5 1.39(2) . ? C5 H5 0.9300 . ? C5 C6 1.36(2) . ? C7 H7 0.9300 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C8 C9 1.49(2) . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ?