#------------------------------------------------------------------------------
#$Date: 2021-05-29 01:38:52 +0300 (Sat, 29 May 2021) $
#$Revision: 265596 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/39/4003950.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_4003950
loop_
_publ_author_name
'Schmitz, Fabian'
'Horn, Jonas'
'Dengo, Nicola'
'Sedykh, Alexander E.'
'Becker, Jonathan'
'Maiworm, Elena'
'Bélteky, Péter'
'Kukovecz, Ákos'
'Gross, Silvia'
'Lamberti, Francesco'
'Müller-Buschbaum, Klaus'
'Schlettwein, Derck'
'Meggiolaro, Daniele'
'Righetto, Marcello'
'Gatti, Teresa'
_publ_section_title
;
 Large Cation Engineering in Two-Dimensional Silver--Bismuth Bromide
 Double Perovskites
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c01182
_journal_year                    2021
_chemical_formula_sum            'C32 H48 Ag Bi Br8 N4'
_chemical_formula_weight         1444.87
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                106.6140(16)
_cell_angle_beta                 99.6956(16)
_cell_angle_gamma                90.0802(16)
_cell_formula_units_Z            2
_cell_length_a                   11.4661(5)
_cell_length_b                   11.5138(5)
_cell_length_c                   17.0237(8)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.24
_cell_measurement_theta_min      2.54
_cell_volume                     2119.93(17)
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            86176
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.804
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    12.174
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.044
_refine_diff_density_max         2.321
_refine_diff_density_min         -3.255
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10539
_refine_ls_number_restraints     1412
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0548
_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)+51.3056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8414
_reflns_number_total             10539
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm1c01182_si_002.cif
_cod_data_source_block           D20056
_cod_database_code               4003950
_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_min   0.288
_shelx_estimated_absorpt_t_max   0.616
loop_
_space_group_symop_operation_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_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
Bi1 Bi 0.24667(3) 0.75269(3) 0.50679(2) 0.01463(8) Uani 1 1 d D . . . .
Ag1 Ag 0.74222(5) 0.74764(6) 0.49378(4) 0.01191(12) Uani 1 1 d . . . . .
Br1 Br 0.29752(8) 0.50583(8) 0.50072(6) 0.01460(17) Uani 0.9125(9) 1 d D U P A
1
Br2 Br 0.00160(7) 0.70163(8) 0.50289(5) 0.01412(17) Uani 0.9125(9) 1 d D U P A
1
Br3 Br 0.20015(8) 0.99413(8) 0.50023(5) 0.01426(17) Uani 0.9125(9) 1 d D U P A
1
Br4 Br 0.49017(7) 0.79910(8) 0.49934(5) 0.01370(17) Uani 0.9125(9) 1 d D U P A
1
Br1A Br 0.1994(8) 0.5133(7) 0.4998(6) 0.01460(17) Uani 0.0875(9) 1 d D U P A 2
Br2A Br 0.0080(7) 0.7995(8) 0.4976(6) 0.01412(17) Uani 0.0875(9) 1 d D U P A 2
Br3A Br 0.2951(8) 0.9855(7) 0.4984(6) 0.01426(17) Uani 0.0875(9) 1 d D U P A 2
Br4A Br 0.4829(7) 0.7001(8) 0.5003(6) 0.01370(17) Uani 0.0875(9) 1 d D U P A 2
Br5 Br 0.19252(7) 0.68193(7) 0.32229(5) 0.01514(16) Uani 1 1 d . . . . .
Br6 Br 0.30017(7) 0.82003(8) 0.67987(5) 0.01816(17) Uani 1 1 d . . . . .
Br7 Br 0.71056(7) 0.68115(7) 0.32771(5) 0.01589(17) Uani 1 1 d . . . . .
Br8 Br 0.77923(7) 0.81371(7) 0.66329(5) 0.01692(17) Uani 1 1 d . . . . .
N1 N 0.5327(7) 0.6369(7) 0.6443(5) 0.0200(15) Uani 1 1 d . U . . .
H1A H 0.477016 0.685724 0.666621 0.030 Uiso 1 1 calc R U . . .
H1B H 0.509141 0.607435 0.588216 0.030 Uiso 1 1 calc R U . . .
H1C H 0.602905 0.680515 0.655536 0.030 Uiso 1 1 calc R U . . .
C1 C 0.5478(8) 0.5328(8) 0.6818(6) 0.0214(17) Uani 1 1 d . U . . .
H1AA H 0.593199 0.469874 0.648687 0.026 Uiso 1 1 calc R U . . .
H1AB H 0.469029 0.495876 0.680109 0.026 Uiso 1 1 calc R U . . .
C2 C 0.6124(8) 0.5764(8) 0.7711(6) 0.0226(17) Uani 1 1 d . U . . .
H2A H 0.628343 0.505365 0.792313 0.027 Uiso 1 1 calc R U . . .
H2AB H 0.689646 0.616033 0.772372 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5441(8) 0.6643(9) 0.8277(6) 0.0224(17) Uani 1 1 d . U . . .
C4 C 0.5684(9) 0.7892(9) 0.8498(5) 0.0240(18) Uani 1 1 d . U . . .
H4 H 0.631914 0.820074 0.831007 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5010(10) 0.8685(10) 0.8988(6) 0.032(2) Uani 1 1 d . U . . .
H5 H 0.517500 0.953499 0.912001 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4112(9) 0.8268(11) 0.9285(6) 0.033(2) Uani 1 1 d . U . . .
H6 H 0.367327 0.882313 0.963574 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3838(9) 0.7016(11) 0.9072(6) 0.033(2) Uani 1 1 d . U . . .
H7 H 0.320048 0.672395 0.926723 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4497(8) 0.6206(10) 0.8577(6) 0.0257(19) Uani 1 1 d . U . . .
H8 H 0.431692 0.535834 0.843786 0.031 Uiso 1 1 calc R U . . .
N11 N -0.0510(7) 0.5660(8) 0.6458(6) 0.0149(16) Uani 0.869(3) 1 d D U P B 1
H11A H -0.079537 0.492387 0.646159 0.022 Uiso 0.869(3) 1 calc R U P B 1
H11B H -0.060867 0.569853 0.592470 0.022 Uiso 0.869(3) 1 calc R U P B 1
H11C H -0.091078 0.625658 0.676210 0.022 Uiso 0.869(3) 1 calc R U P B 1
C11 C 0.0752(9) 0.5823(10) 0.6822(6) 0.0200(17) Uani 0.869(3) 1 d D U P B 1
H11D H 0.105213 0.663144 0.682611 0.024 Uiso 0.869(3) 1 calc R U P B 1
H11E H 0.118869 0.520351 0.646794 0.024 Uiso 0.869(3) 1 calc R U P B 1
C12 C 0.0999(11) 0.5720(11) 0.7698(6) 0.0210(17) Uani 0.869(3) 1 d D U P B 1
H12A H 0.076700 0.488717 0.768828 0.025 Uiso 0.869(3) 1 calc R U P B 1
H12B H 0.186060 0.585952 0.791454 0.025 Uiso 0.869(3) 1 calc R U P B 1
C13 C 0.0345(10) 0.6612(11) 0.8275(6) 0.0201(18) Uani 0.869(3) 1 d D U P B 1
C14 C 0.0605(11) 0.7862(11) 0.8488(7) 0.022(2) Uani 0.869(3) 1 d D U P B 1
H14 H 0.122191 0.815593 0.827477 0.027 Uiso 0.869(3) 1 calc R U P B 1
C15 C -0.0020(12) 0.8675(11) 0.9002(7) 0.026(2) Uani 0.869(3) 1 d D U P B 1
H15 H 0.016414 0.952070 0.913144 0.032 Uiso 0.869(3) 1 calc R U P B 1
C16 C -0.0911(11) 0.8273(12) 0.9331(8) 0.028(2) Uani 0.869(3) 1 d D U P B 1
H16 H -0.132850 0.884154 0.969004 0.033 Uiso 0.869(3) 1 calc R U P B 1
C17 C -0.1196(11) 0.7035(13) 0.9135(8) 0.027(2) Uani 0.869(3) 1 d D U P B 1
H17 H -0.181511 0.675662 0.935413 0.032 Uiso 0.869(3) 1 calc R U P B 1
C18 C -0.0568(11) 0.6203(12) 0.8614(8) 0.024(2) Uani 0.869(3) 1 d D U P B 1
H18 H -0.075389 0.535783 0.848584 0.029 Uiso 0.869(3) 1 calc R U P B 1
N11A N -0.014(13) 0.590(13) 0.666(8) 0.0149(16) Uani 0.049(3) 1 d D U P C 2
H11F H 0.021118 0.665688 0.678559 0.022 Uiso 0.049(3) 1 calc R U P C 2
H11G H -0.078004 0.593852 0.691409 0.022 Uiso 0.049(3) 1 calc R U P C 2
H11H H -0.037276 0.560467 0.609829 0.022 Uiso 0.049(3) 1 calc R U P C 2
C11A C 0.071(11) 0.510(11) 0.695(7) 0.0200(17) Uani 0.049(3) 1 d D U P C 2
H11I H 0.129628 0.489149 0.657360 0.024 Uiso 0.049(3) 1 calc R U P C 2
H11J H 0.028294 0.433884 0.692543 0.024 Uiso 0.049(3) 1 calc R U P C 2
C12A C 0.134(9) 0.569(15) 0.783(6) 0.0210(17) Uani 0.049(3) 1 d D U P C 2
H12C H 0.164816 0.504716 0.808051 0.025 Uiso 0.049(3) 1 calc R U P C 2
H12D H 0.202642 0.620192 0.781610 0.025 Uiso 0.049(3) 1 calc R U P C 2
C13A C 0.053(8) 0.645(11) 0.835(5) 0.022(4) Uani 0.049(3) 1 d D U P C 2
C14A C 0.068(13) 0.771(11) 0.864(9) 0.023(4) Uani 0.049(3) 1 d D U P C 2
H14A H 0.130359 0.811318 0.849835 0.028 Uiso 0.049(3) 1 calc R U P C 2
C15A C -0.007(15) 0.839(10) 0.912(10) 0.025(5) Uani 0.049(3) 1 d D U P C 2
H15A H 0.004687 0.924472 0.931744 0.030 Uiso 0.049(3) 1 calc R U P C 2
C16A C -0.100(13) 0.783(13) 0.933(9) 0.025(5) Uani 0.049(3) 1 d D U P C 2
H16A H -0.151942 0.830873 0.965407 0.031 Uiso 0.049(3) 1 calc R U P C 2
C17A C -0.116(13) 0.657(14) 0.906(10) 0.025(4) Uani 0.049(3) 1 d D U P C 2
H17A H -0.178700 0.618605 0.921405 0.030 Uiso 0.049(3) 1 calc R U P C 2
C18A C -0.041(12) 0.588(10) 0.857(10) 0.024(4) Uani 0.049(3) 1 d D U P C 2
H18A H -0.053296 0.502066 0.837772 0.029 Uiso 0.049(3) 1 calc R U P C 2
N11B N 0.107(7) 0.533(7) 0.634(4) 0.0149(16) Uani 0.082(3) 1 d D U P D 3
H11K H 0.104774 0.461990 0.646456 0.022 Uiso 0.082(3) 1 calc R U P D 3
H11L H 0.176423 0.542244 0.616148 0.022 Uiso 0.082(3) 1 calc R U P D 3
H11M H 0.045193 0.533537 0.592604 0.022 Uiso 0.082(3) 1 calc R U P D 3
C11B C 0.099(9) 0.634(6) 0.708(5) 0.0200(17) Uani 0.082(3) 1 d D U P D 3
H11N H 0.025672 0.675834 0.696870 0.024 Uiso 0.082(3) 1 calc R U P D 3
H11O H 0.167123 0.692624 0.718014 0.024 Uiso 0.082(3) 1 calc R U P D 3
C12B C 0.099(11) 0.592(9) 0.784(4) 0.0210(17) Uani 0.082(3) 1 d D U P D 3
H12E H 0.067282 0.507270 0.766936 0.025 Uiso 0.082(3) 1 calc R U P D 3
H12F H 0.181767 0.595163 0.813680 0.025 Uiso 0.082(3) 1 calc R U P D 3
C13B C 0.026(7) 0.671(7) 0.842(3) 0.022(3) Uani 0.082(3) 1 d D U P D 3
C14B C 0.033(8) 0.797(8) 0.861(6) 0.023(4) Uani 0.082(3) 1 d D U P D 3
H14B H 0.086076 0.836137 0.838210 0.028 Uiso 0.082(3) 1 calc R U P D 3
C15B C -0.037(9) 0.866(8) 0.913(6) 0.024(4) Uani 0.082(3) 1 d D U P D 3
H15B H -0.033357 0.951749 0.924387 0.029 Uiso 0.082(3) 1 calc R U P D 3
C16B C -0.112(9) 0.813(10) 0.950(6) 0.026(4) Uani 0.082(3) 1 d D U P D 3
H16B H -0.158506 0.861815 0.986605 0.031 Uiso 0.082(3) 1 calc R U P D 3
C17B C -0.121(10) 0.687(10) 0.932(7) 0.026(4) Uani 0.082(3) 1 d D U P D 3
H17B H -0.173278 0.649673 0.956969 0.031 Uiso 0.082(3) 1 calc R U P D 3
C18B C -0.052(10) 0.616(8) 0.879(6) 0.024(4) Uani 0.082(3) 1 d D U P D 3
H18B H -0.057233 0.530196 0.866870 0.029 Uiso 0.082(3) 1 calc R U P D 3
N21 N 0.3757(6) 0.9376(7) 0.3548(5) 0.0215(16) Uani 1 1 d . U . . .
H21A H 0.348904 1.011127 0.352564 0.032 Uiso 1 1 calc R U . . .
H21B H 0.390773 0.936162 0.408732 0.032 Uiso 1 1 calc R U . . .
H21C H 0.319658 0.878250 0.324908 0.032 Uiso 1 1 calc R U . . .
C21 C 0.4867(8) 0.9166(9) 0.3191(6) 0.0222(18) Uani 1 1 d . U . . .
H21D H 0.513640 0.834894 0.319013 0.027 Uiso 1 1 calc R U . . .
H21E H 0.549589 0.977173 0.354322 0.027 Uiso 1 1 calc R U . . .
C22 C 0.4674(8) 0.9262(9) 0.2313(6) 0.0225(18) Uani 1 1 d . U . . .
H22A H 0.446915 1.010213 0.232688 0.027 Uiso 1 1 calc R U . . .
H22B H 0.542563 0.910991 0.209679 0.027 Uiso 1 1 calc R U . . .
C23 C 0.3726(8) 0.8407(8) 0.1728(5) 0.0180(16) Uani 1 1 d . U . . .
C24 C 0.3891(9) 0.7137(8) 0.1478(6) 0.0227(18) Uani 1 1 d . U . . .
H24 H 0.462451 0.684106 0.167071 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3009(10) 0.6334(10) 0.0965(6) 0.031(2) Uani 1 1 d . U . . .
H25 H 0.313555 0.548918 0.080904 0.037 Uiso 1 1 calc R U . . .
C26 C 0.1924(9) 0.6747(10) 0.0669(6) 0.032(2) Uani 1 1 d . U . . .
H26 H 0.131027 0.618848 0.031805 0.039 Uiso 1 1 calc R U . . .
C27 C 0.1757(9) 0.7977(11) 0.0892(6) 0.032(2) Uani 1 1 d . U . . .
H27 H 0.102532 0.826319 0.068692 0.038 Uiso 1 1 calc R U . . .
C28 C 0.2649(9) 0.8811(10) 0.1418(6) 0.029(2) Uani 1 1 d . U . . .
H28 H 0.251860 0.965504 0.156323 0.035 Uiso 1 1 calc R U . . .
N31 N 0.9511(6) 0.8572(7) 0.3540(5) 0.0188(15) Uani 1 1 d . U . . .
H31A H 0.888683 0.805042 0.324778 0.028 Uiso 1 1 calc R U . . .
H31B H 0.943174 0.884336 0.408462 0.028 Uiso 1 1 calc R U . . .
H31C H 1.019697 0.818039 0.349885 0.028 Uiso 1 1 calc R U . . .
C31 C 0.9539(8) 0.9618(8) 0.3196(6) 0.0214(18) Uani 1 1 d . U . . .
H31D H 1.018511 1.021153 0.353776 0.026 Uiso 1 1 calc R U . . .
H31E H 0.878147 1.002567 0.322256 0.026 Uiso 1 1 calc R U . . .
C32 C 0.9735(8) 0.9209(8) 0.2298(5) 0.0211(17) Uani 1 1 d . U . . .
H32A H 0.980907 0.993426 0.210364 0.025 Uiso 1 1 calc R U . . .
H32B H 1.049070 0.879732 0.227620 0.025 Uiso 1 1 calc R U . . .
C33 C 0.8758(8) 0.8366(8) 0.1715(5) 0.0187(16) Uani 1 1 d . U . . .
C34 C 0.7705(9) 0.8812(10) 0.1392(6) 0.028(2) Uani 1 1 d . U . . .
H34 H 0.762332 0.966264 0.151149 0.034 Uiso 1 1 calc R U . . .
C35 C 0.6777(9) 0.8014(11) 0.0898(6) 0.032(2) Uani 1 1 d . U . . .
H35 H 0.606114 0.832771 0.069370 0.038 Uiso 1 1 calc R U . . .
C36 C 0.6881(10) 0.6781(11) 0.0702(6) 0.033(2) Uani 1 1 d . U . . .
H36 H 0.624375 0.624471 0.036094 0.040 Uiso 1 1 calc R U . . .
C37 C 0.7937(10) 0.6319(10) 0.1009(6) 0.032(2) Uani 1 1 d . U . . .
H37 H 0.801562 0.546663 0.088148 0.038 Uiso 1 1 calc R U . . .
C38 C 0.8855(9) 0.7101(9) 0.1493(6) 0.0244(18) Uani 1 1 d . U . . .
H38 H 0.957551 0.677998 0.168353 0.029 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 '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'
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'
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
Br1A Bi1 Br2A 91.2(3) . . ?
Br1A Bi1 Br6 91.39(19) . . ?
Br2A Bi1 Br6 95.66(19) . . ?
Br1A Bi1 Br3A 174.8(3) . . ?
Br2A Bi1 Br3A 89.7(3) . . ?
Br6 Bi1 Br3A 93.65(19) . . ?
Br1A Bi1 Br4A 88.8(3) . . ?
Br2A Bi1 Br4A 174.8(3) . . ?
Br6 Bi1 Br4A 89.50(19) . . ?
Br3A Bi1 Br4A 89.8(3) . . ?
Br6 Bi1 Br2 93.32(3) . . ?
Br6 Bi1 Br3 93.92(3) . . ?
Br2 Bi1 Br3 91.00(3) . . ?
Br6 Bi1 Br4 90.32(3) . . ?
Br2 Bi1 Br4 176.35(3) . . ?
Br3 Bi1 Br4 88.89(3) . . ?
Br6 Bi1 Br1 90.07(3) . . ?
Br2 Bi1 Br1 90.59(3) . . ?
Br3 Bi1 Br1 175.62(3) . . ?
Br4 Bi1 Br1 89.26(3) . . ?
Br1A Bi1 Br5 88.95(19) . . ?
Br2A Bi1 Br5 84.91(19) . . ?
Br6 Bi1 Br5 179.32(3) . . ?
Br3A Bi1 Br5 85.99(19) . . ?
Br4A Bi1 Br5 89.92(19) . . ?
Br2 Bi1 Br5 87.35(3) . . ?
Br3 Bi1 Br5 85.98(3) . . ?
Br4 Bi1 Br5 89.01(3) . . ?
Br1 Bi1 Br5 90.02(3) . . ?
Br7 Ag1 Br8 178.78(4) . . ?
Br7 Ag1 Br4 93.95(3) . . ?
Br8 Ag1 Br4 87.24(3) . . ?
Br7 Ag1 Br1 93.00(3) . 2_666 ?
Br8 Ag1 Br1 86.75(3) . 2_666 ?
Br4 Ag1 Br1 91.94(3) . 2_666 ?
Br7 Ag1 Br2 90.56(3) . 1_655 ?
Br8 Ag1 Br2 88.25(3) . 1_655 ?
Br4 Ag1 Br2 175.49(3) . 1_655 ?
Br1 Ag1 Br2 87.92(3) 2_666 1_655 ?
Br7 Ag1 Br3 90.39(3) . 2_676 ?
Br8 Ag1 Br3 89.79(3) . 2_676 ?
Br4 Ag1 Br3 91.19(3) . 2_676 ?
Br1 Ag1 Br3 175.21(3) 2_666 2_676 ?
Br2 Ag1 Br3 88.67(3) 1_655 2_676 ?
Br7 Ag1 Br4A 94.56(17) . . ?
Br8 Ag1 Br4A 86.47(17) . . ?
Br7 Ag1 Br3A 91.79(17) . 2_676 ?
Br8 Ag1 Br3A 88.80(17) . 2_676 ?
Br4 Ag1 Br3A 70.42(16) . 2_676 ?
Br1 Ag1 Br3A 162.00(17) 2_666 2_676 ?
Br2 Ag1 Br3A 109.38(17) 1_655 2_676 ?
Br3 Ag1 Br3A 20.77(16) 2_676 2_676 ?
Br4A Ag1 Br3A 92.3(2) . 2_676 ?
Bi1 Br1 Ag1 158.55(4) . 2_666 ?
Bi1 Br2 Ag1 157.45(4) . 1_455 ?
Bi1 Br3 Ag1 156.96(4) . 2_676 ?
Bi1 Br4 Ag1 157.53(4) . . ?
Bi1 Br3A Ag1 158.9(3) . 2_676 ?
Bi1 Br4A Ag1 157.2(3) . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
N1 C1 C2 110.6(7) . . ?
N1 C1 H1AA 109.5 . . ?
C2 C1 H1AA 109.5 . . ?
N1 C1 H1AB 109.5 . . ?
C2 C1 H1AB 109.5 . . ?
H1AA C1 H1AB 108.1 . . ?
C3 C2 C1 113.1(8) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2AB 109.0 . . ?
C1 C2 H2AB 109.0 . . ?
H2A C2 H2AB 107.8 . . ?
C4 C3 C8 118.4(9) . . ?
C4 C3 C2 121.6(8) . . ?
C8 C3 C2 119.9(9) . . ?
C5 C4 C3 120.7(10) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 121.0(10) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.9(10) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 120.0(10) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 120.0(10) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C11 N11 H11A 109.5 . . ?
C11 N11 H11B 109.5 . . ?
H11A N11 H11B 109.5 . . ?
C11 N11 H11C 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
N11 C11 C12 112.9(9) . . ?
N11 C11 H11D 109.0 . . ?
C12 C11 H11D 109.0 . . ?
N11 C11 H11E 109.0 . . ?
C12 C11 H11E 109.0 . . ?
H11D C11 H11E 107.8 . . ?
C13 C12 C11 112.5(8) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C18 118.0(10) . . ?
C14 C13 C12 121.5(9) . . ?
C18 C13 C12 120.4(9) . . ?
C15 C14 C13 121.1(10) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.8(11) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 120.0(11) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 119.7(10) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C13 120.5(10) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C11A N11A H11F 109.5 . . ?
C11A N11A H11G 109.5 . . ?
H11F N11A H11G 109.5 . . ?
C11A N11A H11H 109.5 . . ?
H11F N11A H11H 109.5 . . ?
H11G N11A H11H 109.5 . . ?
N11A C11A C12A 112(3) . . ?
N11A C11A H11I 109.3 . . ?
C12A C11A H11I 109.3 . . ?
N11A C11A H11J 109.3 . . ?
C12A C11A H11J 109.3 . . ?
H11I C11A H11J 107.9 . . ?
C13A C12A C11A 112(3) . . ?
C13A C12A H12C 109.3 . . ?
C11A C12A H12C 109.3 . . ?
C13A C12A H12D 109.3 . . ?
C11A C12A H12D 109.3 . . ?
H12C C12A H12D 108.0 . . ?
C14A C13A C18A 118(2) . . ?
C14A C13A C12A 122(3) . . ?
C18A C13A C12A 120(3) . . ?
C15A C14A C13A 121(3) . . ?
C15A C14A H14A 119.6 . . ?
C13A C14A H14A 119.6 . . ?
C14A C15A C16A 121(3) . . ?
C14A C15A H15A 119.5 . . ?
C16A C15A H15A 119.5 . . ?
C15A C16A C17A 120(3) . . ?
C15A C16A H16A 120.1 . . ?
C17A C16A H16A 120.1 . . ?
C16A C17A C18A 120(3) . . ?
C16A C17A H17A 120.1 . . ?
C18A C17A H17A 120.1 . . ?
C17A C18A C13A 120(3) . . ?
C17A C18A H18A 119.8 . . ?
C13A C18A H18A 119.8 . . ?
C11B N11B H11K 109.5 . . ?
C11B N11B H11L 109.5 . . ?
H11K N11B H11L 109.5 . . ?
C11B N11B H11M 109.5 . . ?
H11K N11B H11M 109.5 . . ?
H11L N11B H11M 109.5 . . ?
N11B C11B C12B 113(3) . . ?
N11B C11B H11N 109.1 . . ?
C12B C11B H11N 109.1 . . ?
N11B C11B H11O 109.1 . . ?
C12B C11B H11O 109.1 . . ?
H11N C11B H11O 107.8 . . ?
C13B C12B C11B 112(3) . . ?
C13B C12B H12E 109.3 . . ?
C11B C12B H12E 109.3 . . ?
C13B C12B H12F 109.3 . . ?
C11B C12B H12F 109.3 . . ?
H12E C12B H12F 108.0 . . ?
C14B C13B C18B 118(2) . . ?
C14B C13B C12B 122(3) . . ?
C18B C13B C12B 120(3) . . ?
C15B C14B C13B 120(3) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
C14B C15B C16B 121(3) . . ?
C14B C15B H15B 119.4 . . ?
C16B C15B H15B 119.4 . . ?
C15B C16B C17B 120(3) . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B C18B 119(3) . . ?
C16B C17B H17B 120.4 . . ?
C18B C17B H17B 120.4 . . ?
C17B C18B C13B 121(3) . . ?
C17B C18B H18B 119.6 . . ?
C13B C18B H18B 119.6 . . ?
C21 N21 H21A 109.5 . . ?
C21 N21 H21B 109.5 . . ?
H21A N21 H21B 109.5 . . ?
C21 N21 H21C 109.5 . . ?
H21A N21 H21C 109.5 . . ?
H21B N21 H21C 109.5 . . ?
N21 C21 C22 111.2(7) . . ?
N21 C21 H21D 109.4 . . ?
C22 C21 H21D 109.4 . . ?
N21 C21 H21E 109.4 . . ?
C22 C21 H21E 109.4 . . ?
H21D C21 H21E 108.0 . . ?
C23 C22 C21 114.2(8) . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C28 C23 C24 117.9(9) . . ?
C28 C23 C22 121.7(8) . . ?
C24 C23 C22 120.5(8) . . ?
C25 C24 C23 121.1(9) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 120.5(10) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 119.1(10) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 121.1(10) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 120.2(10) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C31 N31 H31A 109.5 . . ?
C31 N31 H31B 109.5 . . ?
H31A N31 H31B 109.5 . . ?
C31 N31 H31C 109.5 . . ?
H31A N31 H31C 109.5 . . ?
H31B N31 H31C 109.5 . . ?
N31 C31 C32 111.1(7) . . ?
N31 C31 H31D 109.4 . . ?
C32 C31 H31D 109.4 . . ?
N31 C31 H31E 109.4 . . ?
C32 C31 H31E 109.4 . . ?
H31D C31 H31E 108.0 . . ?
C33 C32 C31 113.6(7) . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C38 117.7(9) . . ?
C34 C33 C32 121.1(9) . . ?
C38 C33 C32 121.2(8) . . ?
C35 C34 C33 120.3(10) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 121.0(10) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.4(10) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C38 C37 C36 119.8(10) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C33 121.7(9) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
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
Bi1 Br1A 2.773(8) . ?
Bi1 Br2A 2.777(8) . ?
Bi1 Br6 2.7825(9) . ?
Bi1 Br3A 2.785(8) . ?
Bi1 Br4A 2.790(8) . ?
Bi1 Br2 2.8559(9) . ?
Bi1 Br3 2.8612(9) . ?
Bi1 Br4 2.8724(9) . ?
Bi1 Br1 2.8786(9) . ?
Bi1 Br5 2.9652(9) . ?
Ag1 Br7 2.6696(10) . ?
Ag1 Br8 2.7234(11) . ?
Ag1 Br4 2.9626(10) . ?
Ag1 Br1 2.9834(11) 2_666 ?
Ag1 Br2 3.0077(10) 1_655 ?
Ag1 Br3 3.0142(11) 2_676 ?
Ag1 Br4A 3.048(8) . ?
Ag1 Br3A 3.071(8) 2_676 ?
N1 C1 1.509(11) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C1 C2 1.514(12) . ?
C1 H1AA 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 C3 1.506(13) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.393(13) . ?
C3 C8 1.420(13) . ?
C4 C5 1.383(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.364(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.403(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(14) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
N11 C11 1.464(12) . ?
N11 H11A 0.9100 . ?
N11 H11B 0.9100 . ?
N11 H11C 0.9100 . ?
C11 C12 1.509(14) . ?
C11 H11D 0.9900 . ?
C11 H11E 0.9900 . ?
C12 C13 1.501(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.399(14) . ?
C13 C18 1.417(13) . ?
C14 C15 1.378(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(15) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N11A C11A 1.46(2) . ?
N11A H11F 0.9100 . ?
N11A H11G 0.9100 . ?
N11A H11H 0.9100 . ?
C11A C12A 1.51(2) . ?
C11A H11I 0.9900 . ?
C11A H11J 0.9900 . ?
C12A C13A 1.50(2) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C14A 1.40(2) . ?
C13A C18A 1.42(2) . ?
C14A C15A 1.38(2) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.38(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.39(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.40(2) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
N11B C11B 1.46(2) . ?
N11B H11K 0.9100 . ?
N11B H11L 0.9100 . ?
N11B H11M 0.9100 . ?
C11B C12B 1.51(2) . ?
C11B H11N 0.9900 . ?
C11B H11O 0.9900 . ?
C12B C13B 1.50(2) . ?
C12B H12E 0.9900 . ?
C12B H12F 0.9900 . ?
C13B C14B 1.40(2) . ?
C13B C18B 1.42(2) . ?
C14B C15B 1.38(2) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.38(2) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.39(2) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.40(2) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
N21 C21 1.492(11) . ?
N21 H21A 0.9100 . ?
N21 H21B 0.9100 . ?
N21 H21C 0.9100 . ?
C21 C22 1.509(12) . ?
C21 H21D 0.9900 . ?
C21 H21E 0.9900 . ?
C22 C23 1.488(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.394(13) . ?
C23 C24 1.424(12) . ?
C24 C25 1.371(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(14) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
N31 C31 1.485(11) . ?
N31 H31A 0.9100 . ?
N31 H31B 0.9100 . ?
N31 H31C 0.9100 . ?
C31 C32 1.520(12) . ?
C31 H31D 0.9900 . ?
C31 H31E 0.9900 . ?
C32 C33 1.501(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.401(13) . ?
C33 C38 1.406(13) . ?
C34 C35 1.391(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(16) . ?
C35 H35 0.9500 . ?
C36 C37 1.404(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(14) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Br6 0.91 2.55 3.428(8) 161.4 . yes
N1 H1B Br1 0.91 2.69 3.345(8) 129.3 . yes
N1 H1B Br4A 0.91 2.06 2.723(11) 129.0 . yes
N1 H1C Br8 0.91 2.50 3.397(7) 169.1 . yes
N11 H11A Br5 0.91 2.62 3.499(8) 164.2 2_566 yes
N11 H11B Br1 0.91 2.90 3.367(8) 113.6 2_566 yes
N11 H11B Br2 0.91 2.61 3.375(9) 141.7 . yes
N11 H11C Br8 0.91 2.67 3.426(8) 141.3 1_455 yes
N11A H11H Br1A 0.91 2.36 3.16(12) 145.6 2_566 yes
N11B H11K Br7 0.91 2.74 3.37(8) 127.7 2_666 yes
N21 H21A Br8 0.91 2.55 3.433(8) 164.8 2_676 yes
N21 H21B Br3 0.91 2.86 3.371(7) 116.6 . yes
N21 H21B Br4 0.91 2.64 3.388(8) 140.0 . yes
N21 H21B Br3A 0.91 1.98 2.669(12) 131.1 . yes
N21 H21C Br5 0.91 2.67 3.470(8) 146.7 . yes
N31 H31A Br7 0.91 2.51 3.311(7) 147.9 . yes
N31 H31B Br3 0.91 2.59 3.335(7) 139.8 2_676 yes
N31 H31B Br2A 0.91 2.07 2.691(11) 124.4 1_655 yes
N31 H31C Br5 0.91 2.55 3.453(7) 171.3 1_655 yes
