#------------------------------------------------------------------------------
#$Date: 2022-01-03 22:11:52 +0200 (Mon, 03 Jan 2022) $
#$Revision: 271696 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/92/4519200.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_4519200
loop_
_publ_author_name
'Chen, Da'
'Niu, Guangda'
'Hao, Shiqiang'
'Fan, Liubing'
'Zhao, Jing'
'Wolverton, Christopher'
'Xia, Mengling'
'Liu, Quanlin'
_publ_section_title
;
 Decreasing Structural Dimensionality of Double Perovskites for Phase
 Stabilization toward Efficient X-ray Detection.
;
_journal_issue                   51
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              61447
_journal_page_last               61453
_journal_paper_doi               10.1021/acsami.1c20234
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'Ag Br8 In, 4(C8 H12 N)'
_chemical_formula_sum            'C32 H48 Ag Br8 In N4'
_chemical_formula_weight         1350.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-09-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                107.0021(9)
_cell_angle_beta                 100.9385(8)
_cell_angle_gamma                90.5325(7)
_cell_formula_units_Z            2
_cell_length_a                   11.34511(10)
_cell_length_b                   11.51794(11)
_cell_length_c                   17.21017(17)
_cell_measurement_reflns_used    29760
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.7290
_cell_measurement_theta_min      4.1170
_cell_volume                     2106.50(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXH-1997 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      99.99(10)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48648
_diffrn_reflns_theta_full        73.86
_diffrn_reflns_theta_max         73.86
_diffrn_reflns_theta_min         2.74
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    17.204
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       layered
_exptl_crystal_F_000             1288
_refine_diff_density_max         1.897
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0713P)²+0.5829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                7621
_reflns_number_total             8258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am1c20234_si_003.cif
_cod_data_source_block           20200911_cd1080
_cod_original_cell_volume        2106.50(3)
_cod_database_code               4519200
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C17(H17A,H17B), C18(H18A,H18B), C1(H1D,H1E),
 C2(H2D,H2E), C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N3(H3A,H3B,H3C), N1(H1A,H1B,H1C), N4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
In1 In 0.755602(12) 0.751847(11) 0.500488(7) 0.01416(8) Uani 1 d . . .
Ag Ag 0.257104(16) 0.749694(13) 0.502632(9) 0.02240(8) Uani 1 d . . .
Br1 Br 0.79132(2) 0.52016(2) 0.494927(16) 0.01686(9) Uani 1 d . . .
Br2 Br 0.98485(2) 0.78845(3) 0.495822(16) 0.01827(9) Uani 1 d . . .
Br3 Br 0.70281(3) 0.69296(3) 0.332421(17) 0.01726(9) Uani 1 d . . .
Br4 Br 0.52526(2) 0.71109(2) 0.502706(16) 0.01739(9) Uani 1 d . . .
Br5 Br 0.71738(2) 0.98389(2) 0.509856(16) 0.01794(9) Uani 1 d . . .
Br6 Br 0.81085(3) 0.81210(3) 0.669230(17) 0.01720(9) Uani 1 d . . .
Br7 Br 0.22442(3) 0.67986(3) 0.340915(18) 0.01891(9) Uani 1 d . . .
Br8 Br 0.28647(3) 0.82252(3) 0.663924(17) 0.01849(9) Uani 1 d . . .
N2 N 0.6215(2) 0.5617(2) 0.64097(14) 0.0190(5) Uani 1 d . . .
H2A H 0.6046 0.5573 0.5875 0.023 Uiso 1 calc . . GR
H2B H 0.6507 0.4925 0.6466 0.023 Uiso 1 calc . . GR
H2C H 0.6758 0.6233 0.6684 0.023 Uiso 1 calc . . GR
C9 C 0.5098(2) 0.5819(3) 0.67521(17) 0.0215(6) Uani 1 d . . .
H9A H 0.4463 0.5224 0.6398 0.026 Uiso 1 calc . . R
H9B H 0.4840 0.6622 0.6761 0.026 Uiso 1 calc . . R
C10 C 0.5312(3) 0.5709(2) 0.76252(15) 0.0245(5) Uani 1 d . . .
H10A H 0.4561 0.5806 0.7821 0.029 Uiso 1 calc . . R
H10B H 0.5555 0.4898 0.7608 0.029 Uiso 1 calc . . R
C11 C 0.6259(2) 0.6631(2) 0.82352(15) 0.0215(5) Uani 1 d . . .
C12 C 0.6054(3) 0.7867(2) 0.84570(15) 0.0255(5) Uani 1 d . . .
H12 H 0.5326 0.8122 0.8235 0.031 Uiso 1 calc . . R
C13 C 0.6927(3) 0.8716(2) 0.90060(15) 0.0289(6) Uani 1 d . . .
H13 H 0.6778 0.9536 0.9154 0.035 Uiso 1 calc . . R
C14 C 0.8024(3) 0.8352(2) 0.93384(16) 0.0300(6) Uani 1 d . . .
H14 H 0.8611 0.8926 0.9702 0.036 Uiso 1 calc . . R
C15 C 0.8235(3) 0.7126(3) 0.91233(17) 0.0309(6) Uani 1 d . . .
H15 H 0.8963 0.6873 0.9347 0.037 Uiso 1 calc . . R
C16 C 0.7355(3) 0.6277(2) 0.85723(16) 0.0284(6) Uani 1 d . . .
H16 H 0.7504 0.5457 0.8427 0.034 Uiso 1 calc . . R
N3 N 0.9502(2) 0.3659(2) 0.35865(14) 0.0189(5) Uani 1 d . . .
H3A H 0.8836 0.3181 0.3332 0.023 Uiso 1 calc . . GR
H3B H 0.9483 0.3984 0.4121 0.023 Uiso 1 calc . . GR
H3C H 1.0142 0.3222 0.3539 0.023 Uiso 1 calc . . GR
C17 C 0.9578(3) 0.4647(3) 0.31989(18) 0.0219(6) Uani 1 d . . .
H17A H 1.0242 0.5230 0.3522 0.026 Uiso 1 calc . . R
H17B H 0.8842 0.5069 0.3197 0.026 Uiso 1 calc . . R
C18 C 0.9765(2) 0.4134(2) 0.23141(15) 0.0243(5) Uani 1 d . . .
H18A H 0.9882 0.4802 0.2094 0.029 Uiso 1 calc . . R
H18B H 1.0492 0.3696 0.2319 0.029 Uiso 1 calc . . R
C19 C 0.8720(2) 0.3286(2) 0.17462(15) 0.0231(5) Uani 1 d . . .
C20 C 0.8781(3) 0.2031(3) 0.15527(16) 0.0267(6) Uani 1 d . . .
H20 H 0.9483 0.1714 0.1756 0.032 Uiso 1 calc . . R
C21 C 0.7813(3) 0.1248(2) 0.10625(16) 0.0320(6) Uani 1 d . . .
H21 H 0.7865 0.0411 0.0943 0.038 Uiso 1 calc . . R
C22 C 0.6766(3) 0.1711(3) 0.07487(16) 0.0338(7) Uani 1 d . . .
H22 H 0.6114 0.1188 0.0419 0.041 Uiso 1 calc . . R
C23 C 0.6699(3) 0.2955(3) 0.09306(17) 0.0340(7) Uani 1 d . . .
H23 H 0.6002 0.3269 0.0716 0.041 Uiso 1 calc . . R
C24 C 0.7664(3) 0.3741(3) 0.14323(16) 0.0295(6) Uani 1 d . . .
H24 H 0.7603 0.4577 0.1559 0.035 Uiso 1 calc . . R
N1 N 1.1176(2) 1.0493(2) 0.63446(14) 0.0217(5) Uani 1 d . . .
H1A H 1.0794 1.0333 0.5819 0.026 Uiso 1 calc . . GR
H1B H 1.1478 0.9818 0.6427 0.026 Uiso 1 calc . . GR
H1C H 1.1771 1.1062 0.6454 0.026 Uiso 1 calc . . GR
C1 C 1.0316(3) 1.0935(3) 0.69024(17) 0.0244(6) Uani 1 d . . .
H1D H 0.9630 1.0349 0.6754 0.029 Uiso 1 calc . . R
H1E H 1.0027 1.1701 0.6844 0.029 Uiso 1 calc . . R
C2 C 1.0949(3) 1.1105(3) 0.77867(17) 0.0313(6) Uani 1 d . . .
H2D H 1.1733 1.1526 0.7887 0.038 Uiso 1 calc . . R
H2E H 1.1070 1.0315 0.7871 0.038 Uiso 1 calc . . R
C3 C 1.0229(2) 1.1828(2) 0.83968(15) 0.0246(5) Uani 1 d . . .
C4 C 1.0263(3) 1.3081(3) 0.85796(17) 0.0369(7) Uani 1 d . . .
H4 H 1.0767 1.3469 0.8351 0.044 Uiso 1 calc . . R
C5 C 0.9566(3) 1.3766(3) 0.90938(19) 0.0498(9) Uani 1 d . . .
H5 H 0.9596 1.4607 0.9205 0.060 Uiso 1 calc . . R
C6 C 0.8825(3) 1.3204(4) 0.94435(18) 0.0484(9) Uani 1 d . . .
H6 H 0.8351 1.3661 0.9789 0.058 Uiso 1 calc . . R
C7 C 0.8794(3) 1.1966(4) 0.92769(19) 0.0466(9) Uani 1 d . . .
H7 H 0.8304 1.1587 0.9520 0.056 Uiso 1 calc . . R
C8 C 0.9483(3) 1.1267(3) 0.87505(16) 0.0345(6) Uani 1 d . . .
H8 H 0.9443 1.0425 0.8636 0.041 Uiso 1 calc . . R
N4 N 0.4654(2) 0.8668(2) 0.35941(14) 0.0201(5) Uani 1 d . . .
H4A H 0.5147 0.8153 0.3349 0.024 Uiso 1 calc . . GR
H4B H 0.3955 0.8270 0.3545 0.024 Uiso 1 calc . . GR
H4C H 0.4983 0.8994 0.4129 0.024 Uiso 1 calc . . GR
C25 C 0.4449(3) 0.9646(3) 0.31931(18) 0.0235(6) Uani 1 d . . .
H25A H 0.5217 1.0035 0.3205 0.028 Uiso 1 calc . . R
H25B H 0.3989 1.0257 0.3501 0.028 Uiso 1 calc . . R
C26 C 0.3774(3) 0.9141(2) 0.22993(16) 0.0274(6) Uani 1 d . . .
H26A H 0.3038 0.8696 0.2288 0.033 Uiso 1 calc . . R
H26B H 0.3552 0.9813 0.2082 0.033 Uiso 1 calc . . R
C27 C 0.4501(2) 0.8302(2) 0.17404(15) 0.0233(5) Uani 1 d . . .
C28 C 0.5398(3) 0.8769(2) 0.14450(15) 0.0288(6) Uani 1 d . . .
H28 H 0.5547 0.9607 0.1579 0.035 Uiso 1 calc . . R
C29 C 0.6074(3) 0.7989(3) 0.09485(17) 0.0347(6) Uani 1 d . . .
H29 H 0.6663 0.8310 0.0745 0.042 Uiso 1 calc . . R
C30 C 0.5877(3) 0.6738(3) 0.07557(16) 0.0355(7) Uani 1 d . . .
H30 H 0.6340 0.6221 0.0432 0.043 Uiso 1 calc . . R
C31 C 0.4987(3) 0.6267(3) 0.10482(16) 0.0333(6) Uani 1 d . . .
H31 H 0.4850 0.5428 0.0921 0.040 Uiso 1 calc . . R
C32 C 0.4293(3) 0.7047(3) 0.15339(17) 0.0277(6) Uani 1 d . . .
H32 H 0.3686 0.6724 0.1721 0.033 Uiso 1 calc . . R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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 Br3 91.832(9) . . ?
Br1 In1 Br6 88.347(9) . . ?
Br2 In1 Br1 89.983(9) . . ?
Br2 In1 Br3 88.676(9) . . ?
Br2 In1 Br4 178.870(8) . . ?
Br2 In1 Br5 90.972(9) . . ?
Br2 In1 Br6 90.754(9) . . ?
Br3 In1 Br6 179.402(8) . . ?
Br4 In1 Br1 89.250(9) . . ?
Br4 In1 Br3 90.519(9) . . ?
Br4 In1 Br5 89.814(9) . . ?
Br4 In1 Br6 90.054(9) . . ?
Br5 In1 Br1 178.392(8) . . ?
Br5 In1 Br3 89.483(9) . . ?
Br5 In1 Br6 90.347(9) . . ?
Br7 Ag Br4 86.489(9) . . ?
Br8 Ag Br4 94.429(9) . . ?
Br8 Ag Br7 178.858(9) . . ?
In1 Br4 Ag 161.263(11) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C9 N2 H2A 109.5 . . ?
C9 N2 H2B 109.5 . . ?
C9 N2 H2C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 C10 110.8(2) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 C9 113.6(2) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C12 C11 C10 120.3(2) . . ?
C16 C11 C10 121.1(2) . . ?
C16 C11 C12 118.6(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 121.2(2) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C17 N3 H3A 109.5 . . ?
C17 N3 H3B 109.5 . . ?
C17 N3 H3C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 C18 110.8(2) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 113.0(2) . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 C24 118.5(3) . . ?
C24 C19 C18 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
N1 C1 H1D 109.9 . . ?
N1 C1 H1E 109.9 . . ?
N1 C1 C2 108.9(2) . . ?
H1D C1 H1E 108.3 . . ?
C2 C1 H1D 109.9 . . ?
C2 C1 H1E 109.9 . . ?
C1 C2 H2D 109.4 . . ?
C1 C2 H2E 109.4 . . ?
C1 C2 C3 111.4(2) . . ?
H2D C2 H2E 108.0 . . ?
C3 C2 H2D 109.4 . . ?
C3 C2 H2E 109.4 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 C8 118.5(3) . . ?
C8 C3 C2 121.8(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.1(3) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 C7 119.7(3) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C25 N4 H4A 109.5 . . ?
C25 N4 H4B 109.5 . . ?
C25 N4 H4C 109.5 . . ?
N4 C25 H25A 109.4 . . ?
N4 C25 H25B 109.4 . . ?
N4 C25 C26 111.1(2) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 113.2(2) . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C28 C27 C26 121.0(2) . . ?
C28 C27 C32 118.9(2) . . ?
C32 C27 C26 120.1(2) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 120.6(3) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
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 2.6795(3) . ?
In1 Br2 2.6509(3) . ?
In1 Br3 2.7153(3) . ?
In1 Br4 2.6601(3) . ?
In1 Br5 2.6746(3) . ?
In1 Br6 2.7259(3) . ?
Ag Br4 3.0785(3) . ?
Ag Br7 2.6123(3) . ?
Ag Br8 2.6081(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C9 1.488(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.519(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.511(4) . ?
C11 C12 1.396(3) . ?
C11 C16 1.387(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(4) . ?
C16 H16 0.9300 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C17 1.487(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.521(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.515(4) . ?
C19 C20 1.390(4) . ?
C19 C24 1.390(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9300 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.487(4) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 C2 1.509(4) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 C3 1.514(4) . ?
C3 C4 1.382(4) . ?
C3 C8 1.386(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.368(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(4) . ?
C8 H8 0.9300 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 C25 1.483(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.521(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.520(3) . ?
C27 C28 1.389(4) . ?
C27 C32 1.390(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.392(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.396(4) . ?
C32 H32 0.9300 . ?
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
Br1 In1 Br4 Ag -175.73(3) . . . . ?
Br2 In1 Br4 Ag -128.5(4) . . . . ?
Br3 In1 Br4 Ag -83.91(3) . . . . ?
Br5 In1 Br4 Ag 5.58(3) . . . . ?
Br6 In1 Br4 Ag 95.92(3) . . . . ?
Br7 Ag Br4 In1 86.70(3) . . . . ?
Br8 Ag Br4 In1 -92.62(3) . . . . ?
N2 C9 C10 C11 61.2(3) . . . . ?
C9 C10 C11 C12 66.9(3) . . . . ?
C9 C10 C11 C16 -111.7(3) . . . . ?
C10 C11 C12 C13 -179.0(2) . . . . ?
C10 C11 C16 C15 179.0(2) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C11 C16 C15 0.3(4) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C14 C15 C16 C11 -0.5(4) . . . . ?
C16 C11 C12 C13 -0.4(4) . . . . ?
N3 C17 C18 C19 63.6(3) . . . . ?
C17 C18 C19 C20 -100.0(3) . . . . ?
C17 C18 C19 C24 77.6(3) . . . . ?
C18 C19 C20 C21 177.3(2) . . . . ?
C18 C19 C24 C23 -178.2(2) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C20 C19 C24 C23 -0.6(4) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C22 C23 C24 C19 1.2(4) . . . . ?
C24 C19 C20 C21 -0.3(4) . . . . ?
N1 C1 C2 C3 166.5(2) . . . . ?
C1 C2 C3 C4 -79.5(3) . . . . ?
C1 C2 C3 C8 97.3(3) . . . . ?
C2 C3 C4 C5 176.1(3) . . . . ?
C2 C3 C8 C7 -176.9(3) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C3 C8 C7 -0.1(4) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C5 C6 C7 C8 -1.0(5) . . . . ?
C6 C7 C8 C3 1.0(5) . . . . ?
C8 C3 C4 C5 -0.7(4) . . . . ?
N4 C25 C26 C27 -66.9(3) . . . . ?
C25 C26 C27 C28 -77.8(3) . . . . ?
C25 C26 C27 C32 100.6(3) . . . . ?
C26 C27 C28 C29 178.6(2) . . . . ?
C26 C27 C32 C31 -177.4(2) . . . . ?
C27 C28 C29 C30 -1.2(4) . . . . ?
C28 C27 C32 C31 1.0(4) . . . . ?
C28 C29 C30 C31 1.1(4) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
C30 C31 C32 C27 -1.1(4) . . . . ?
C32 C27 C28 C29 0.1(4) . . . . ?
