#------------------------------------------------------------------------------ #$Date: 2021-10-01 03:34:17 +0300 (Fri, 01 Oct 2021) $ #$Revision: 269416 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060984.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_7060984 loop_ _publ_author_name 'Zhang, Yin-Qiang' 'Xu, Guan-Cheng' 'Luo, Yan' _publ_section_title ; (C2H5NH3)3[InBr6]: an indium(III) organic-inorganic hybrid phase transition compound exhibiting switchable dielectric response ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D1NJ03814A _journal_year 2021 _chemical_formula_moiety 'Br6 In, 3(C2 H8 N)' _chemical_formula_sum 'C6 H24 Br6 In N3' _chemical_formula_weight 732.56 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2021-04-26 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _audit_update_record ; 2021-09-17 deposited with the CCDC. 2021-09-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 105.655(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 22.5327(14) _cell_length_b 7.8741(6) _cell_length_c 23.2252(13) _cell_measurement_reflns_used 7670 _cell_measurement_temperature 110 _cell_measurement_theta_max 28.477 _cell_measurement_theta_min 2.752 _cell_volume 3967.9(5) _computing_cell_refinement 'SAINT V8.40A (Bruker, 2019)' _computing_data_collection Bruker _computing_data_reduction 'SAINT V8.40A (Bruker, 2019)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 110 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker D8 VENTURE' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0740 _diffrn_reflns_av_unetI/netI 0.0710 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 18461 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.484 _diffrn_reflns_theta_min 2.752 _diffrn_source_current 40.0 _diffrn_source_power 2.0 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 13.261 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.3573 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1454 before and 0.0932 after correction. The Ratio of minimum to maximum transmission is 0.4791. The \l/2 correction factor is Not present. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.453 _exptl_crystal_description block _exptl_crystal_F_000 2720 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.260 _refine_diff_density_min -1.677 _refine_diff_density_rms 0.293 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 151 _refine_ls_number_reflns 5000 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0490 _refine_ls_R_factor_gt 0.0406 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.7544P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1028 _refine_ls_wR_factor_ref 0.1074 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4226 _reflns_number_total 5000 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1nj03814a2.cif _cod_data_source_block 110K _cod_database_code 7060984 _shelx_shelxl_version_number 2018/3 _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_max 0.351 _shelx_estimated_absorpt_t_min 0.299 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups, All N(H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C2(H2A,H2B), C6(H6A,H6B), C4(H4A,H4B) 2.b Idealised Me refined as rotating group: N1(H1A,H1B,H1C), N2(H2C,H2D,H2E), N3(H3D,H3E,H3F), C5(H5A,H5B,H5C), C1(H1D, H1E,H1F), C3(H3A,H3B,H3C) ; _shelx_res_file ; TITL a_a.res in C2/c a.res created by SHELXL-2018/3 at 11:05:15 on 26-Apr-2021 REM Old TITL A in C2/c REM SHELXT solution in C2/c: R1 0.087, Rweak 0.002, Alpha 0.023 REM 0.636 for 307 systematic absences, Orientation as input REM Formula found by SHELXT: C6 N3 Br6 In CELL 0.71073 22.5327 7.8741 23.2252 90 105.655 90 ZERR 8 0.0014 0.0006 0.0013 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Br In N UNIT 48 192 48 8 24 L.S. 20 0 23 PLAN 16 SIZE 0.1 0.12 0.1 TEMP -163.15 CONF BOND list 4 fmap 2 MORE -1 ACTA BOND $H REM REM REM WGHT 0.045900 0.754400 FVAR 0.08319 IN1 4 0.334807 0.521641 0.644183 11.00000 0.00773 0.01610 = 0.01336 0.00073 0.00048 0.00113 BR1 3 0.424935 0.292501 0.678972 11.00000 0.00843 0.01837 = 0.02219 0.00283 0.00194 0.00299 BR5 3 0.252752 0.272878 0.605753 11.00000 0.01208 0.01768 = 0.01715 -0.00074 -0.00065 -0.00189 BR2 3 0.417673 0.770641 0.687965 11.00000 0.00950 0.01766 = 0.02215 -0.00174 0.00295 -0.00097 BR6 3 0.317339 0.482652 0.755506 11.00000 0.00917 0.02551 = 0.01405 0.00062 0.00260 0.00021 BR4 3 0.246443 0.752605 0.618989 11.00000 0.01026 0.01793 = 0.01780 0.00083 0.00111 0.00344 BR3 3 0.355128 0.553348 0.537931 11.00000 0.01905 0.02409 = 0.01517 0.00188 0.00627 0.00267 N1 5 0.306856 0.976799 0.518782 11.00000 0.01609 0.02571 = 0.01998 -0.00036 0.00487 0.00356 AFIX 137 H1A 2 0.284013 1.037586 0.487207 11.00000 -1.20000 H1B 2 0.288878 0.981785 0.549434 11.00000 -1.20000 H1C 2 0.309002 0.866694 0.507608 11.00000 -1.20000 AFIX 0 N2 5 0.461924 0.551460 0.826852 11.00000 0.00819 0.02971 = 0.02392 0.00173 0.00414 0.00040 AFIX 137 H2C 2 0.423158 0.525259 0.804672 11.00000 -1.20000 H2D 2 0.487007 0.460079 0.828292 11.00000 -1.20000 H2E 2 0.476507 0.640733 0.809848 11.00000 -1.20000 AFIX 0 N3 5 0.174257 0.544406 0.765934 11.00000 0.01152 0.02587 = 0.02136 -0.00056 0.00044 0.00313 AFIX 137 H3D 2 0.173877 0.659913 0.767057 11.00000 -1.20000 H3E 2 0.213573 0.506428 0.780744 11.00000 -1.20000 H3F 2 0.150231 0.502610 0.788465 11.00000 -1.20000 AFIX 0 C5 1 0.084248 0.548290 0.678083 11.00000 0.02688 0.02890 = 0.02814 0.00326 -0.00429 0.00622 AFIX 137 H5A 2 0.070104 0.519229 0.635537 11.00000 -1.50000 H5B 2 0.082806 0.671765 0.682825 11.00000 -1.50000 H5C 2 0.057424 0.493821 0.699548 11.00000 -1.50000 AFIX 0 C2 1 0.369936 1.049101 0.538510 11.00000 0.01787 0.03090 = 0.03520 -0.00902 0.00063 -0.00650 AFIX 23 H2A 2 0.367220 1.172956 0.544678 11.00000 -1.20000 H2B 2 0.392185 0.997541 0.577189 11.00000 -1.20000 AFIX 0 C6 1 0.150025 0.486333 0.703426 11.00000 0.01818 0.03564 = 0.02369 -0.00314 0.00751 -0.00440 AFIX 23 H6A 2 0.151011 0.360732 0.702002 11.00000 -1.20000 H6B 2 0.176312 0.530765 0.678891 11.00000 -1.20000 AFIX 0 C1 1 0.404790 1.017760 0.494073 11.00000 0.02346 0.05489 = 0.05753 0.00566 0.02126 -0.00037 AFIX 137 H1D 2 0.382744 1.068237 0.455692 11.00000 -1.50000 H1E 2 0.408961 0.895137 0.489087 11.00000 -1.50000 H1F 2 0.445798 1.069104 0.507949 11.00000 -1.50000 AFIX 0 C3 1 0.446297 0.447823 0.920621 11.00000 0.05776 0.06942 = 0.02653 0.00346 0.01554 -0.00524 AFIX 137 H3A 2 0.407056 0.397984 0.898058 11.00000 -1.50000 H3B 2 0.443249 0.483030 0.960195 11.00000 -1.50000 H3C 2 0.479206 0.363424 0.925165 11.00000 -1.50000 AFIX 0 C4 1 0.460465 0.597380 0.888071 11.00000 0.02961 0.04763 = 0.03122 -0.01124 0.00834 -0.00558 AFIX 23 H4A 2 0.428833 0.686029 0.886148 11.00000 -1.20000 H4B 2 0.500934 0.644771 0.910049 11.00000 -1.20000 AFIX 0 HKLF 4 REM a_a.res in C2/c REM wR2 = 0.1074, GooF = S = 1.043, Restrained GooF = 1.043 for all data REM R1 = 0.0406 for 4226 Fo > 4sig(Fo) and 0.0490 for all 5000 data REM 151 parameters refined using 0 restraints END WGHT 0.0459 0.7701 REM Highest difference peak 1.260, deepest hole -1.677, 1-sigma level 0.293 Q1 1 0.3377 0.6354 0.6418 11.00000 0.05 1.26 Q2 1 0.4872 0.2653 0.7940 11.00000 0.05 1.25 Q3 1 0.3379 0.2758 0.6397 11.00000 0.05 1.23 Q4 1 0.4868 0.7666 0.8017 11.00000 0.05 1.10 Q5 1 0.4120 0.4779 0.7047 11.00000 0.05 1.10 Q6 1 0.0784 0.5567 0.5941 11.00000 0.05 1.04 Q7 1 0.1882 0.8056 0.6331 11.00000 0.05 1.01 Q8 1 0.3326 0.7551 0.6541 11.00000 0.05 1.00 Q9 1 0.3016 0.6580 0.6486 11.00000 0.05 0.99 Q10 1 0.2625 0.3799 0.5959 11.00000 0.05 0.98 Q11 1 0.3612 0.8183 0.6679 11.00000 0.05 0.98 Q12 1 0.4813 0.2537 0.6864 11.00000 0.05 0.98 Q13 1 0.2411 0.6419 0.6251 11.00000 0.05 0.95 Q14 1 0.3065 0.1795 0.6140 11.00000 0.05 0.94 Q15 1 0.4245 0.5331 0.6773 11.00000 0.05 0.93 Q16 1 0.3110 0.3605 0.7606 11.00000 0.05 0.93 ; _shelx_res_checksum 82829 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 In1 In 0.33481(2) 0.52164(4) 0.64418(2) 0.01286(10) Uani 1 1 d . . . . . Br1 Br 0.42493(2) 0.29250(6) 0.67897(2) 0.01676(12) Uani 1 1 d . . . . . Br5 Br 0.25275(2) 0.27288(6) 0.60575(2) 0.01653(12) Uani 1 1 d . . . . . Br2 Br 0.41767(2) 0.77064(6) 0.68796(2) 0.01669(12) Uani 1 1 d . . . . . Br6 Br 0.31734(2) 0.48265(6) 0.75551(2) 0.01635(12) Uani 1 1 d . . . . . Br4 Br 0.24644(2) 0.75260(6) 0.61899(2) 0.01585(12) Uani 1 1 d . . . . . Br3 Br 0.35513(2) 0.55335(7) 0.53793(2) 0.01912(12) Uani 1 1 d . . . . . N1 N 0.3069(2) 0.9768(6) 0.51878(19) 0.0206(9) Uani 1 1 d . . . . . H1A H 0.284013 1.037586 0.487207 0.025 Uiso 1 1 calc R U . . . H1B H 0.288878 0.981785 0.549434 0.025 Uiso 1 1 calc R U . . . H1C H 0.309002 0.866694 0.507608 0.025 Uiso 1 1 calc R U . . . N2 N 0.46192(19) 0.5515(6) 0.82685(19) 0.0206(9) Uani 1 1 d . . . . . H2C H 0.423158 0.525259 0.804672 0.025 Uiso 1 1 calc R U . . . H2D H 0.487007 0.460079 0.828292 0.025 Uiso 1 1 calc R U . . . H2E H 0.476507 0.640733 0.809848 0.025 Uiso 1 1 calc R U . . . N3 N 0.17426(19) 0.5444(6) 0.76593(18) 0.0204(9) Uani 1 1 d . . . . . H3D H 0.173877 0.659913 0.767057 0.024 Uiso 1 1 calc R U . . . H3E H 0.213573 0.506428 0.780744 0.024 Uiso 1 1 calc R U . . . H3F H 0.150231 0.502610 0.788465 0.024 Uiso 1 1 calc R U . . . C5 C 0.0842(3) 0.5483(8) 0.6781(3) 0.0302(13) Uani 1 1 d . . . . . H5A H 0.070104 0.519229 0.635537 0.045 Uiso 1 1 calc R U . . . H5B H 0.082806 0.671765 0.682825 0.045 Uiso 1 1 calc R U . . . H5C H 0.057424 0.493821 0.699548 0.045 Uiso 1 1 calc R U . . . C2 C 0.3699(3) 1.0491(8) 0.5385(3) 0.0293(13) Uani 1 1 d . . . . . H2A H 0.367220 1.172956 0.544678 0.035 Uiso 1 1 calc R U . . . H2B H 0.392185 0.997541 0.577189 0.035 Uiso 1 1 calc R U . . . C6 C 0.1500(3) 0.4863(7) 0.7034(2) 0.0255(12) Uani 1 1 d . . . . . H6A H 0.151011 0.360732 0.702002 0.031 Uiso 1 1 calc R U . . . H6B H 0.176312 0.530765 0.678891 0.031 Uiso 1 1 calc R U . . . C1 C 0.4048(3) 1.0178(9) 0.4941(3) 0.0433(18) Uani 1 1 d . . . . . H1D H 0.382744 1.068237 0.455692 0.065 Uiso 1 1 calc R U . . . H1E H 0.408961 0.895137 0.489087 0.065 Uiso 1 1 calc R U . . . H1F H 0.445798 1.069104 0.507949 0.065 Uiso 1 1 calc R U . . . C3 C 0.4463(4) 0.4478(10) 0.9206(3) 0.050(2) Uani 1 1 d . . . . . H3A H 0.407056 0.397984 0.898058 0.076 Uiso 1 1 calc R U . . . H3B H 0.443249 0.483030 0.960195 0.076 Uiso 1 1 calc R U . . . H3C H 0.479206 0.363424 0.925165 0.076 Uiso 1 1 calc R U . . . C4 C 0.4605(3) 0.5974(9) 0.8881(3) 0.0361(15) Uani 1 1 d . . . . . H4A H 0.428833 0.686029 0.886148 0.043 Uiso 1 1 calc R U . . . H4B H 0.500934 0.644771 0.910049 0.043 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 In1 0.00773(17) 0.01610(18) 0.01336(17) 0.00073(12) 0.00048(12) 0.00113(12) Br1 0.0084(2) 0.0184(2) 0.0222(2) 0.00283(18) 0.00194(18) 0.00299(17) Br5 0.0121(2) 0.0177(2) 0.0172(2) -0.00074(18) -0.00065(18) -0.00189(17) Br2 0.0095(2) 0.0177(2) 0.0222(2) -0.00174(18) 0.00295(18) -0.00097(17) Br6 0.0092(2) 0.0255(3) 0.0141(2) 0.00062(18) 0.00260(17) 0.00021(18) Br4 0.0103(2) 0.0179(2) 0.0178(2) 0.00083(18) 0.00111(17) 0.00344(17) Br3 0.0190(3) 0.0241(3) 0.0152(2) 0.00188(19) 0.00627(19) 0.0027(2) N1 0.016(2) 0.026(2) 0.020(2) -0.0004(17) 0.0049(17) 0.0036(18) N2 0.0082(19) 0.030(2) 0.024(2) 0.0017(18) 0.0041(16) 0.0004(18) N3 0.012(2) 0.026(2) 0.021(2) -0.0006(18) 0.0004(17) 0.0031(17) C5 0.027(3) 0.029(3) 0.028(3) 0.003(2) -0.004(2) 0.006(2) C2 0.018(3) 0.031(3) 0.035(3) -0.009(2) 0.001(2) -0.006(2) C6 0.018(3) 0.036(3) 0.024(3) -0.003(2) 0.008(2) -0.004(2) C1 0.023(3) 0.055(5) 0.058(4) 0.006(3) 0.021(3) 0.000(3) C3 0.058(5) 0.069(6) 0.027(3) 0.003(3) 0.016(3) -0.005(4) C4 0.030(3) 0.048(4) 0.031(3) -0.011(3) 0.008(3) -0.006(3) 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' In In -0.7276 1.3100 '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' 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 In1 Br5 90.397(19) . . ? Br1 In1 Br2 89.117(18) . . ? Br1 In1 Br6 85.981(17) . . ? Br5 In1 Br2 177.531(19) . . ? Br5 In1 Br6 88.305(17) . . ? Br2 In1 Br6 89.246(17) . . ? Br4 In1 Br1 175.388(19) . . ? Br4 In1 Br5 91.055(19) . . ? Br4 In1 Br2 89.247(18) . . ? Br4 In1 Br6 89.687(17) . . ? Br3 In1 Br1 92.127(18) . . ? Br3 In1 Br5 92.060(18) . . ? Br3 In1 Br2 90.377(18) . . ? Br3 In1 Br6 178.08(2) . . ? Br3 In1 Br4 92.195(18) . . ? H1A N1 H1B 109.5 . . ? H1A N1 H1C 109.5 . . ? H1B N1 H1C 109.5 . . ? C2 N1 H1A 109.5 . . ? C2 N1 H1B 109.5 . . ? C2 N1 H1C 109.5 . . ? H2C N2 H2D 109.5 . . ? H2C N2 H2E 109.5 . . ? H2D N2 H2E 109.5 . . ? C4 N2 H2C 109.5 . . ? C4 N2 H2D 109.5 . . ? C4 N2 H2E 109.5 . . ? H3D N3 H3E 109.5 . . ? H3D N3 H3F 109.5 . . ? H3E N3 H3F 109.5 . . ? C6 N3 H3D 109.5 . . ? C6 N3 H3E 109.5 . . ? C6 N3 H3F 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C6 C5 H5A 109.5 . . ? C6 C5 H5B 109.5 . . ? C6 C5 H5C 109.5 . . ? N1 C2 H2A 109.3 . . ? N1 C2 H2B 109.3 . . ? H2A C2 H2B 108.0 . . ? C1 C2 N1 111.5(5) . . ? C1 C2 H2A 109.3 . . ? C1 C2 H2B 109.3 . . ? N3 C6 C5 110.1(4) . . ? N3 C6 H6A 109.6 . . ? N3 C6 H6B 109.6 . . ? C5 C6 H6A 109.6 . . ? C5 C6 H6B 109.6 . . ? H6A C6 H6B 108.2 . . ? C2 C1 H1D 109.5 . . ? C2 C1 H1E 109.5 . . ? C2 C1 H1F 109.5 . . ? H1D C1 H1E 109.5 . . ? H1D C1 H1F 109.5 . . ? H1E C1 H1F 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C4 C3 H3A 109.5 . . ? C4 C3 H3B 109.5 . . ? C4 C3 H3C 109.5 . . ? N2 C4 C3 111.2(6) . . ? N2 C4 H4A 109.4 . . ? N2 C4 H4B 109.4 . . ? C3 C4 H4A 109.4 . . ? C3 C4 H4B 109.4 . . ? H4A C4 H4B 108.0 . . ? 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 In1 Br1 2.6734(6) . ? In1 Br5 2.6761(6) . ? In1 Br2 2.7092(6) . ? In1 Br6 2.7356(6) . ? In1 Br4 2.6430(6) . ? In1 Br3 2.6404(6) . ? N1 H1A 0.9100 . ? N1 H1B 0.9100 . ? N1 H1C 0.9100 . ? N1 C2 1.484(7) . ? N2 H2C 0.9100 . ? N2 H2D 0.9100 . ? N2 H2E 0.9100 . ? N2 C4 1.476(7) . ? N3 H3D 0.9100 . ? N3 H3E 0.9100 . ? N3 H3F 0.9100 . ? N3 C6 1.479(7) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C5 C6 1.520(8) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C1 1.477(8) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C1 H1D 0.9800 . ? C1 H1E 0.9800 . ? C1 H1F 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C3 C4 1.480(9) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ?