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#$Date: 2020-10-08 01:22:13 +0300 (Thu, 08 Oct 2020) $
#$Revision: 258234 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/36/4003694.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_4003694
loop_
_publ_author_name
'Liu, Xitao'
'Xu, Zhiyun'
'Long, Peiqing'
'Yao, Yunpeng'
'Ji, Chengmin'
'Li, Lina'
'Sun, Zhihua'
'Hong, Maochun'
'Luo, Junhua'
_publ_section_title
;
 A Multiaxial Layered Halide Double Perovskite Ferroelectric with Multiple
 Ferroic Orders
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02966
_journal_year                    2020
_chemical_formula_moiety         '0.5(Ag2 Bi2 Br14 Cs2), 2(C4 H12 N)'
_chemical_formula_sum            'C8 H24 Ag Bi Br7 Cs N2'
_chemical_formula_weight         1157.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.719(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0589(9)
_cell_length_b                   8.0388(9)
_cell_length_c                   19.876(2)
_cell_measurement_reflns_used    3529
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.044
_cell_measurement_theta_min      2.741
_cell_volume                     1260.8(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.02
_diffrn_detector                 'Bruker APEX3 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX3 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12704
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.534
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    20.254
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1339 before and 0.0640 after correction. The Ratio of minimum to maximum transmission is 0.4934. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.049
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.953
_refine_diff_density_min         -2.225
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2405
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0560
_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/[σ²(Fo²)+(0.0692P)²+9.9846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1711
_reflns_number_total             2405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c02966_si_003.cif
_cod_data_source_block           x1
_cod_database_code               4003694
_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   0.582
_shelx_estimated_absorpt_t_min   0.431
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.4989(14)
 0.5011(14)
2. 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
3. Restrained distances
 N1-C1 = N2-C5
 1.47 with sigma of 0.02
 C1-C2 = C2-C3 = C3-C4 = C5-C6 = C6-C7 = C7-C8
 1.5 with sigma of 0.02
 N2-C6 = C5-C7 = C6-C8
 2.7 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C7 \\sim C8 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim N2
\\sim N1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: N2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 C6(0.5) H6A(0.5) H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5)
 H8C(0.5) C1(0.5) H1A(0.5) H1B(0.5) N1(0.5) H1C(0.5) H1D(0.5) H1E(0.5) C2(0.5)
 H2D(0.5) H2E(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C1(H1A,H1B), C2(H2D,H2E), C3(H3A,H3B)
6.b Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), C8(H8A,H8B,H8C), N1(H1C,H1D,H1E), C4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
Ag1 Ag 0.82675(13) 0.750000 0.15292(4) 0.0514(2) Uani 1 2 d S T P . .
Bi1 Bi 0.31820(6) 0.250000 0.14104(2) 0.04131(9) Uani 1 2 d S T P . .
Br1 Br 0.9315(2) 0.750000 0.29164(8) 0.1250(8) Uani 1 2 d S T P . .
Cs1 Cs 0.74381(10) 0.250000 -0.00021(3) 0.05727(19) Uani 1 2 d S T P . .
Br2 Br 0.57669(11) 0.49764(10) 0.14624(5) 0.0637(3) Uani 1 1 d . . . . .
Br3 Br 0.26816(16) 0.250000 -0.00215(5) 0.0689(4) Uani 1 2 d S T P . .
Br4 Br 0.07064(10) 0.50148(9) 0.13106(5) 0.0597(2) Uani 1 1 d . . . . .
Br5 Br 0.35336(17) 0.250000 0.28793(6) 0.0938(6) Uani 1 2 d S T P . .
N2 N 0.3764(19) 0.7241(18) 0.2548(4) 0.146(4) Uani 0.5 1 d D U . A -1
H2A H 0.279267 0.693316 0.265797 0.175 Uiso 0.5 1 calc GR . . A -1
H2B H 0.430722 0.634521 0.244126 0.175 Uiso 0.5 1 calc GR . . A -1
H2C H 0.355163 0.792538 0.218865 0.175 Uiso 0.5 1 calc GR . . A -1
C5 C 0.4815(18) 0.8090(17) 0.3130(3) 0.159(2) Uani 0.5 1 d D U . A -1
H5A H 0.445321 0.924223 0.308222 0.191 Uiso 0.5 1 calc R . . A -1
H5B H 0.594808 0.807193 0.303371 0.191 Uiso 0.5 1 calc R . . A -1
C6 C 0.5063(13) 0.774(2) 0.3886(3) 0.1638(18) Uani 0.5 1 d D U . A -1
H6A H 0.499015 0.653762 0.393023 0.197 Uiso 0.5 1 calc R . . A -1
H6B H 0.622465 0.803772 0.408454 0.197 Uiso 0.5 1 calc R . . A -1
C7 C 0.3998(13) 0.846(2) 0.4343(3) 0.169(2) Uani 0.5 1 d D U . A -1
H7A H 0.386763 0.961503 0.419537 0.202 Uiso 0.5 1 calc R . . A -1
H7B H 0.289699 0.795837 0.417838 0.202 Uiso 0.5 1 calc R . . A -1
C8 C 0.412(3) 0.857(3) 0.5098(4) 0.183(5) Uani 0.5 1 d D U . A -1
H8A H 0.517694 0.810460 0.533080 0.274 Uiso 0.5 1 calc GR . . A -1
H8B H 0.320047 0.795810 0.522155 0.274 Uiso 0.5 1 calc GR . . A -1
H8C H 0.405328 0.971269 0.522956 0.274 Uiso 0.5 1 calc GR . . A -1
C1 C -0.095(3) 0.1783(12) 0.3060(3) 0.107(2) Uani 0.5 1 d D U . B -1
H1A H -0.010653 0.094522 0.302814 0.129 Uiso 0.5 1 calc R . . B -1
H1B H -0.204447 0.123083 0.294326 0.129 Uiso 0.5 1 calc R . . B -1
N1 N -0.0907(15) 0.2970(11) 0.2511(4) 0.087(4) Uani 0.5 1 d D U . B -1
H1C H -0.173820 0.274210 0.215389 0.104 Uiso 0.5 1 calc GR . . B -1
H1D H 0.008615 0.289722 0.238260 0.104 Uiso 0.5 1 calc GR . . B -1
H1E H -0.104151 0.399483 0.266011 0.104 Uiso 0.5 1 calc GR . . B -1
C2 C -0.0708(17) 0.2236(16) 0.3802(3) 0.1076(18) Uani 0.5 1 d D U . B -1
H2D H 0.047105 0.257769 0.388967 0.129 Uiso 0.5 1 calc R . . B -1
H2E H -0.068254 0.113709 0.400475 0.129 Uiso 0.5 1 calc R . . B -1
C3 C -0.1329(16) 0.3236(15) 0.4335(3) 0.109(2) Uani 0.5 1 d D U . B -1
H3A H -0.126913 0.435511 0.415840 0.131 Uiso 0.5 1 calc R . . B -1
H3B H -0.252720 0.296806 0.423239 0.131 Uiso 0.5 1 calc R . . B -1
C4 C -0.104(2) 0.355(3) 0.5078(4) 0.122(5) Uani 0.5 1 d D U . B -1
H4A H -0.210725 0.350700 0.522488 0.183 Uiso 0.5 1 calc GR . . B -1
H4B H -0.054743 0.463212 0.517575 0.183 Uiso 0.5 1 calc GR . . B -1
H4C H -0.029455 0.272120 0.531777 0.183 Uiso 0.5 1 calc GR . . B -1
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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'
Cs Cs -0.3680 2.1192 '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 Ag1 Br2 96.82(4) . 4_575 ?
Br1 Ag1 Br2 96.82(4) . . ?
Br1 Ag1 Br3 177.03(6) . 3_665 ?
Br1 Ag1 Br4 94.12(4) . 4_675 ?
Br1 Ag1 Br4 94.12(4) . 1_655 ?
Br2 Ag1 Br2 91.03(5) 4_575 . ?
Br2 Ag1 Br3 85.25(3) 4_575 3_665 ?
Br2 Ag1 Br3 85.25(3) . 3_665 ?
Br2 Ag1 Br4 168.85(4) 4_575 1_655 ?
Br2 Ag1 Br4 168.85(4) . 4_675 ?
Br2 Ag1 Br4 89.83(2) 4_575 4_675 ?
Br2 Ag1 Br4 89.83(2) . 1_655 ?
Br4 Ag1 Br3 83.74(3) 1_655 3_665 ?
Br4 Ag1 Br3 83.74(3) 4_675 3_665 ?
Br4 Ag1 Br4 87.22(4) 4_675 1_655 ?
Br2 Bi1 Br2 87.91(4) . 4_565 ?
Br2 Bi1 Br5 92.43(3) . . ?
Br2 Bi1 Br5 92.43(3) 4_565 . ?
Br3 Bi1 Br2 89.44(3) . . ?
Br3 Bi1 Br2 89.44(3) . 4_565 ?
Br3 Bi1 Br4 88.55(3) . . ?
Br3 Bi1 Br4 88.54(3) . 4_565 ?
Br3 Bi1 Br5 177.41(4) . . ?
Br4 Bi1 Br2 90.19(2) . . ?
Br4 Bi1 Br2 177.24(3) 4_565 . ?
Br4 Bi1 Br2 177.24(3) . 4_565 ?
Br4 Bi1 Br2 90.19(2) 4_565 4_565 ?
Br4 Bi1 Br4 91.64(4) 4_565 . ?
Br4 Bi1 Br5 89.65(3) 4_565 . ?
Br4 Bi1 Br5 89.65(3) . . ?
Br2 Cs1 Br2 121.14(2) . 2_645 ?
Br2 Cs1 Br2 90.71(2) . 3_665 ?
Br2 Cs1 Br2 60.60(3) 2_645 3_665 ?
Br2 Cs1 Br2 121.14(2) 4_565 3_665 ?
Br2 Cs1 Br2 90.71(2) 4_565 2_645 ?
Br2 Cs1 Br2 60.02(3) . 4_565 ?
Br2 Cs1 Br3 118.62(3) . 3_655 ?
Br2 Cs1 Br3 119.56(2) 4_565 1_655 ?
Br2 Cs1 Br3 59.38(2) 3_665 3_665 ?
Br2 Cs1 Br3 58.60(2) 4_565 3_655 ?
Br2 Cs1 Br3 119.30(2) 3_665 1_655 ?
Br2 Cs1 Br3 59.38(2) 2_645 3_655 ?
Br2 Cs1 Br3 119.56(2) . 1_655 ?
Br2 Cs1 Br3 119.96(2) 3_665 3_655 ?
Br2 Cs1 Br3 119.30(2) 2_645 1_655 ?
Br2 Cs1 Br3 118.62(3) 4_565 3_665 ?
Br2 Cs1 Br3 119.96(2) 2_645 3_665 ?
Br2 Cs1 Br3 58.60(2) . 3_665 ?
Br3 Cs1 Br2 61.33(2) . . ?
Br3 Cs1 Br2 59.82(2) . 3_665 ?
Br3 Cs1 Br2 61.33(2) . 4_565 ?
Br3 Cs1 Br2 59.82(2) . 2_645 ?
Br3 Cs1 Br3 88.50(2) . 3_665 ?
Br3 Cs1 Br3 176.71(5) 3_655 3_665 ?
Br3 Cs1 Br3 91.52(2) 3_655 1_655 ?
Br3 Cs1 Br3 178.92(3) . 1_655 ?
Br3 Cs1 Br3 91.52(2) 3_665 1_655 ?
Br3 Cs1 Br3 88.50(2) . 3_655 ?
Br3 Cs1 Br4 123.30(2) . 4_665 ?
Br3 Cs1 Br4 123.30(2) . 1_655 ?
Br4 Cs1 Br2 118.30(2) 3_665 . ?
Br4 Cs1 Br2 176.04(3) 1_655 2_645 ?
Br4 Cs1 Br2 176.03(2) 3_665 4_565 ?
Br4 Cs1 Br2 62.08(2) 1_655 . ?
Br4 Cs1 Br2 93.17(2) 2_645 3_665 ?
Br4 Cs1 Br2 93.05(2) 1_655 4_565 ?
Br4 Cs1 Br2 176.03(2) 2_645 . ?
Br4 Cs1 Br2 62.08(2) 4_665 4_565 ?
Br4 Cs1 Br2 118.138(19) 4_665 2_645 ?
Br4 Cs1 Br2 93.05(2) 4_665 . ?
Br4 Cs1 Br2 61.78(2) 3_665 3_665 ?
Br4 Cs1 Br2 61.78(2) 2_645 2_645 ?
Br4 Cs1 Br2 118.138(19) 1_655 3_665 ?
Br4 Cs1 Br2 176.04(3) 4_665 3_665 ?
Br4 Cs1 Br2 118.30(2) 2_645 4_565 ?
Br4 Cs1 Br2 93.17(2) 3_665 2_645 ?
Br4 Cs1 Br3 59.90(2) 3_665 3_665 ?
Br4 Cs1 Br3 59.05(2) 1_655 3_665 ?
Br4 Cs1 Br3 123.01(3) 2_645 3_665 ?
Br4 Cs1 Br3 121.57(2) 2_645 . ?
Br4 Cs1 Br3 59.05(2) 4_665 3_655 ?
Br4 Cs1 Br3 57.584(19) 2_645 1_655 ?
Br4 Cs1 Br3 59.90(2) 2_645 3_655 ?
Br4 Cs1 Br3 57.584(19) 3_665 1_655 ?
Br4 Cs1 Br3 121.86(2) 4_665 3_665 ?
Br4 Cs1 Br3 121.57(2) 3_665 . ?
Br4 Cs1 Br3 123.01(3) 3_665 3_655 ?
Br4 Cs1 Br3 57.55(2) 1_655 1_655 ?
Br4 Cs1 Br3 57.55(2) 4_665 1_655 ?
Br4 Cs1 Br3 121.86(2) 1_655 3_655 ?
Br4 Cs1 Br4 62.84(3) 1_655 4_665 ?
Br4 Cs1 Br4 115.13(2) 2_645 1_655 ?
Br4 Cs1 Br4 83.05(3) 2_645 4_665 ?
Br4 Cs1 Br4 83.05(3) 3_665 1_655 ?
Br4 Cs1 Br4 63.12(3) 2_645 3_665 ?
Br4 Cs1 Br4 115.13(2) 3_665 4_665 ?
Ag1 Br2 Bi1 178.31(4) . . ?
Ag1 Br2 Cs1 91.09(3) . 3_665 ?
Ag1 Br2 Cs1 92.81(3) . . ?
Bi1 Br2 Cs1 88.72(2) . . ?
Bi1 Br2 Cs1 88.21(2) . 3_665 ?
Cs1 Br2 Cs1 89.29(2) . 3_665 ?
Ag1 Br3 Cs1 93.61(4) 3_665 . ?
Ag1 Br3 Cs1 90.575(16) 3_665 3_665 ?
Ag1 Br3 Cs1 87.46(4) 3_665 1_455 ?
Ag1 Br3 Cs1 90.575(16) 3_665 3_655 ?
Bi1 Br3 Ag1 173.36(6) . 3_665 ?
Bi1 Br3 Cs1 89.251(17) . 3_655 ?
Bi1 Br3 Cs1 85.90(3) . 1_455 ?
Bi1 Br3 Cs1 89.251(17) . 3_665 ?
Bi1 Br3 Cs1 93.02(3) . . ?
Cs1 Br3 Cs1 88.48(2) 3_665 1_455 ?
Cs1 Br3 Cs1 176.70(5) 3_655 3_665 ?
Cs1 Br3 Cs1 88.48(2) 3_655 1_455 ?
Cs1 Br3 Cs1 91.50(2) . 3_655 ?
Cs1 Br3 Cs1 91.50(2) . 3_665 ?
Cs1 Br3 Cs1 178.92(3) . 1_455 ?
Ag1 Br4 Cs1 96.48(3) 1_455 3_665 ?
Ag1 Br4 Cs1 94.11(3) 1_455 1_455 ?
Bi1 Br4 Ag1 167.48(4) . 1_455 ?
Bi1 Br4 Cs1 93.08(3) . 3_665 ?
Bi1 Br4 Cs1 92.74(2) . 1_455 ?
Cs1 Br4 Cs1 96.95(3) 3_665 1_455 ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C5 N2 H2A 109.5 . . ?
C5 N2 H2B 109.5 . . ?
C5 N2 H2C 109.5 . . ?
N2 C5 H5A 104.8 . . ?
N2 C5 H5B 104.8 . . ?
N2 C5 C6 130.0(12) . . ?
H5A C5 H5B 105.8 . . ?
C6 C5 H5A 104.8 . . ?
C6 C5 H5B 104.8 . . ?
C5 C6 H6A 106.3 . . ?
C5 C6 H6B 106.3 . . ?
H6A C6 H6B 106.4 . . ?
C7 C6 C5 124.0(11) . . ?
C7 C6 H6A 106.3 . . ?
C7 C6 H6B 106.3 . . ?
C6 C7 H7A 103.4 . . ?
C6 C7 H7B 103.4 . . ?
H7A C7 H7B 105.2 . . ?
C8 C7 C6 135.2(11) . . ?
C8 C7 H7A 103.4 . . ?
C8 C7 H7B 103.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H1A C1 H1B 106.4 . . ?
N1 C1 H1A 106.3 . . ?
N1 C1 H1B 106.3 . . ?
N1 C1 C2 124.2(9) . . ?
C2 C1 H1A 106.3 . . ?
C2 C1 H1B 106.3 . . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
C1 N1 H1E 109.5 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C1 C2 H2D 100.2 . . ?
C1 C2 H2E 100.2 . . ?
C1 C2 C3 146.6(12) . . ?
H2D C2 H2E 104.2 . . ?
C3 C2 H2D 100.2 . . ?
C3 C2 H2E 100.2 . . ?
C2 C3 H3A 101.2 . . ?
C2 C3 H3B 101.2 . . ?
H3A C3 H3B 104.5 . . ?
C4 C3 C2 143.0(12) . . ?
C4 C3 H3A 101.2 . . ?
C4 C3 H3B 101.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
Ag1 Br1 2.7147(17) . ?
Ag1 Br2 2.8435(11) . ?
Ag1 Br2 2.8435(11) 4_575 ?
Ag1 Br3 2.9383(13) 3_665 ?
Ag1 Br4 2.8966(11) 1_655 ?
Ag1 Br4 2.8966(11) 4_675 ?
Bi1 Br2 2.8681(10) 4_565 ?
Bi1 Br2 2.8680(10) . ?
Bi1 Br3 2.7923(11) . ?
Bi1 Br4 2.8188(9) . ?
Bi1 Br4 2.8188(9) 4_565 ?
Bi1 Br5 2.8755(13) . ?
Cs1 Br2 3.9803(12) . ?
Cs1 Br2 4.0207(10) 3_665 ?
Cs1 Br2 4.0207(10) 2_645 ?
Cs1 Br2 3.9803(12) 4_565 ?
Cs1 Br3 4.2337(16) 1_655 ?
Cs1 Br3 4.0211(5) 3_655 ?
Cs1 Br3 4.0211(4) 3_665 ?
Cs1 Br3 3.8256(16) . ?
Cs1 Br4 3.8172(11) 3_665 ?
Cs1 Br4 3.8781(10) 4_665 ?
Cs1 Br4 3.8781(10) 1_655 ?
Cs1 Br4 3.8172(11) 2_645 ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C5 1.457(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.502(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.490(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.487(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 N1 1.456(11) . ?
C1 C2 1.492(9) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 C3 1.495(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.470(10) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C5 C6 C7 -89(2) . . . . ?
C5 C6 C7 C8 -167.6(18) . . . . ?
C1 C2 C3 C4 176(2) . . . . ?
N1 C1 C2 C3 60(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4989(14)
2 0.5011(14)
