# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mono_p83_a
_database_code_depnum_ccdc_archive 'CCDC 1943974'
loop_
_audit_author_name
_audit_author_address
'Bridget Connor'
;Stanford University
United States of America
;
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_audit_creation_date             2019-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 In, Ag Br2, 4(C3 H9 Br N)'
_chemical_formula_sum            'C12 H36 Ag Br12 In N4'
_chemical_formula_weight         1418.06
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   8.4965(5)
_cell_length_b                   7.8419(5)
_cell_length_c                   26.1413(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.318(2)
_cell_angle_gamma                90
_cell_volume                     1741.73(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.162
_cell_measurement_theta_min      2.397
_shelx_estimated_absorpt_T_max   0.521
_shelx_estimated_absorpt_T_min   0.071
_exptl_absorpt_coefficient_mu    15.000
_exptl_absorpt_correction_T_max  0.4302
_exptl_absorpt_correction_T_min  0.1105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1668 before and 0.0781 after correction. The Ratio of minimum to maximum transmission is 0.2569. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26239
_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         25.347
_diffrn_reflns_theta_min         2.397
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2784
_reflns_number_total             3193
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       0.0040(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         3193
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.110
_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/[σ²(Fo²)+(0.0787P)²+17.9019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1641
_refine_special_details          
;
Due to disorder of the organic components at room temperature and relatively weak scattering from the light organic components, several restraints
 were required to develop a physically realistic model of the organic molecules. Restraints were applied to some C-C bond lengths. Additionally,
 some C and N atoms were treated with similar-ADP (atomic displacement parameter) restraints.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H,H) groups
2. Restrained distances
 C4-C5 \\sim C5-C7
 with sigma of 0.02
 C4-C6 \\sim C6-C7
 with sigma of 0.02
 C1-C2 \\sim C2-C3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C4 \\sim C5 \\sim C7 \\sim C6: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
4. Others
 Sof(H7bc)=Sof(H7bd)=Sof(H4bc)=Sof(H4bd)=Sof(C5)=Sof(H5a)=Sof(H5b)=1-FVAR(1)
 Sof(H7aa)=Sof(H7ab)=Sof(H4aa)=Sof(H4ab)=Sof(C6)=Sof(H6a)=Sof(H6b)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C1(H1d,H1e), C7(H7aa,H7ab), C7(H7bc,H7bd), C4(H4aa,H4ab),
 C4(H4bc,H4bd), C2(H2d,H2e), C6(H6a,H6b), C5(H5a,H5b)
5.b Idealised Me refined as rotating group:
 N1(H1a,H1b,H1c), N2(H2a,H2b,H2c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.500000 0.32290(11) 0.250000 0.0321(3) Uani 1 2 d S T P . .
Ag1 Ag 0.000000 0.81860(17) 0.250000 0.0555(4) Uani 1 2 d S T P . .
Br3 Br 0.71489(12) 0.08127(13) 0.26498(4) 0.0495(3) Uani 1 1 d . . . . .
Br4 Br 0.56303(14) 0.33621(16) 0.15006(4) 0.0534(3) Uani 1 1 d . . . . .
Br2 Br 0.27369(14) 0.55730(14) 0.23500(5) 0.0556(4) Uani 1 1 d . . . . .
Br1 Br 0.04097(14) 0.84206(18) 0.34671(4) 0.0588(4) Uani 1 1 d . . . . .
Br5 Br 0.61388(19) 0.7498(3) 0.50949(7) 0.0920(6) Uani 1 1 d . . . . .
Br6 Br 0.8866(2) 0.2551(3) 0.51228(8) 0.0977(6) Uani 1 1 d . . . . .
N1 N 0.4266(13) 0.8037(13) 0.3346(4) 0.061(3) Uani 1 1 d . . . . .
H1A H 0.325990 0.830577 0.329480 0.073 Uiso 1 1 calc GR . . . .
H1B H 0.440910 0.693410 0.328028 0.073 Uiso 1 1 calc GR . . . .
H1C H 0.486681 0.865546 0.313855 0.073 Uiso 1 1 calc GR . . . .
N2 N 1.0424(13) 0.2890(15) 0.3314(4) 0.069(3) Uani 1 1 d . . . . .
H2A H 1.011982 0.181566 0.326692 0.082 Uiso 1 1 calc GR . . . .
H2B H 1.145398 0.297507 0.325930 0.082 Uiso 1 1 calc GR . . . .
H2C H 0.990891 0.356551 0.309668 0.082 Uiso 1 1 calc GR . . . .
C3 C 0.6821(18) 0.874(2) 0.4501(5) 0.082(4) Uani 1 1 d D . . . .
H3A H 0.647071 0.991048 0.454405 0.098 Uiso 1 1 calc R . . . .
H3B H 0.796192 0.876275 0.451139 0.098 Uiso 1 1 calc R . . . .
C1 C 0.470(2) 0.840(2) 0.3885(7) 0.100(6) Uani 1 1 d D . . . .
H1D H 0.438821 0.954958 0.396903 0.120 Uiso 1 1 calc R . . . .
H1E H 0.413139 0.762436 0.410607 0.120 Uiso 1 1 calc R . . . .
C7 C 0.818(2) 0.373(2) 0.4520(6) 0.092(5) Uani 1 1 d D U . . .
H7AA H 0.705113 0.383614 0.454895 0.110 Uiso 0.71(3) 1 calc R . . A 1
H7AB H 0.860701 0.487207 0.454767 0.110 Uiso 0.71(3) 1 calc R . . A 1
H7BC H 0.713741 0.341571 0.440267 0.110 Uiso 0.29(3) 1 calc R . . A 2
H7BD H 0.831298 0.495475 0.453465 0.110 Uiso 0.29(3) 1 calc R . . A 2
C4 C 1.008(3) 0.340(2) 0.3832(7) 0.112(6) Uani 1 1 d D U . . .
H4AA H 1.075203 0.275225 0.406236 0.134 Uiso 0.71(3) 1 calc R . . A 1
H4AB H 1.036080 0.459465 0.387105 0.134 Uiso 0.71(3) 1 calc R . . A 1
H4BC H 1.112414 0.370468 0.395589 0.134 Uiso 0.29(3) 1 calc R . . A 2
H4BD H 0.956291 0.448715 0.377509 0.134 Uiso 0.29(3) 1 calc R . . A 2
C2 C 0.6357(18) 0.821(3) 0.3983(7) 0.099(6) Uani 1 1 d D . . . .
H2D H 0.693385 0.888859 0.373596 0.119 Uiso 1 1 calc R . . . .
H2E H 0.665012 0.702788 0.393359 0.119 Uiso 1 1 calc R . . . .
C6 C 0.848(2) 0.319(3) 0.3989(7) 0.077(6) Uani 0.71(3) 1 d D U . A 1
H6A H 0.819445 0.199272 0.395433 0.093 Uiso 0.71(3) 1 calc R . . A 1
H6B H 0.780169 0.383639 0.376155 0.093 Uiso 0.71(3) 1 calc R . . A 1
C5 C 0.938(6) 0.288(8) 0.4273(19) 0.093(12) Uani 0.29(3) 1 d D U . A 2
H5A H 1.022639 0.276636 0.452238 0.112 Uiso 0.29(3) 1 calc R . . A 2
H5B H 0.899730 0.174074 0.420673 0.112 Uiso 0.29(3) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Br3 2.6588(11) 2_655 ?
In1 Br3 2.6588(11) . ?
In1 Br4 2.6718(11) 2_655 ?
In1 Br4 2.6718(11) . ?
In1 Br2 2.6873(11) 2_655 ?
In1 Br2 2.6873(11) . ?
Ag1 Br1 2.5568(12) 2 ?
Ag1 Br1 2.5568(12) . ?
Br5 C3 1.924(16) . ?
Br6 C7 1.914(17) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.482(18) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C4 1.444(19) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.470(17) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 C2 1.433(17) . ?
C7 H7AA 0.9700 . ?
C7 H7AB 0.9700 . ?
C7 H7BC 0.9700 . ?
C7 H7BD 0.9700 . ?
C7 C6 1.473(19) . ?
C7 C5 1.38(3) . ?
C4 H4AA 0.9700 . ?
C4 H4AB 0.9700 . ?
C4 H4BC 0.9700 . ?
C4 H4BD 0.9700 . ?
C4 C6 1.436(19) . ?
C4 C5 1.36(3) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?

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
Br3 In1 Br3 89.10(5) 2_655 . ?
Br3 In1 Br4 91.43(4) . 2_655 ?
Br3 In1 Br4 91.76(4) . . ?
Br3 In1 Br4 91.76(4) 2_655 2_655 ?
Br3 In1 Br4 91.44(4) 2_655 . ?
Br3 In1 Br2 177.67(4) 2_655 2_655 ?
Br3 In1 Br2 177.67(4) . . ?
Br3 In1 Br2 88.61(4) . 2_655 ?
Br3 In1 Br2 88.61(4) 2_655 . ?
Br4 In1 Br4 175.52(6) 2_655 . ?
Br4 In1 Br2 88.72(4) . . ?
Br4 In1 Br2 88.21(4) . 2_655 ?
Br4 In1 Br2 88.72(4) 2_655 2_655 ?
Br4 In1 Br2 88.21(4) 2_655 . ?
Br2 In1 Br2 93.68(6) 2_655 . ?
Br1 Ag1 Br1 171.75(8) 2 . ?
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 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
C4 N2 H2C 109.5 . . ?
Br5 C3 H3A 107.0 . . ?
Br5 C3 H3B 107.0 . . ?
H3A C3 H3B 106.7 . . ?
C2 C3 Br5 121.3(12) . . ?
C2 C3 H3A 107.0 . . ?
C2 C3 H3B 107.0 . . ?
N1 C1 H1D 109.0 . . ?
N1 C1 H1E 109.0 . . ?
H1D C1 H1E 107.8 . . ?
C2 C1 N1 113.0(17) . . ?
C2 C1 H1D 109.0 . . ?
C2 C1 H1E 109.0 . . ?
Br6 C7 H7AA 105.9 . . ?
Br6 C7 H7AB 105.9 . . ?
Br6 C7 H7BC 114.3 . . ?
Br6 C7 H7BD 114.3 . . ?
H7AA C7 H7AB 106.2 . . ?
H7BC C7 H7BD 111.4 . . ?
C6 C7 Br6 125.8(14) . . ?
C6 C7 H7AA 105.9 . . ?
C6 C7 H7AB 105.9 . . ?
C5 C7 Br6 86(3) . . ?
C5 C7 H7BC 114.3 . . ?
C5 C7 H7BD 114.3 . . ?
N2 C4 H4AA 108.4 . . ?
N2 C4 H4AB 108.4 . . ?
N2 C4 H4BC 101.1 . . ?
N2 C4 H4BD 101.1 . . ?
H4AA C4 H4AB 107.5 . . ?
H4BC C4 H4BD 104.5 . . ?
C6 C4 N2 115.5(18) . . ?
C6 C4 H4AA 108.4 . . ?
C6 C4 H4AB 108.4 . . ?
C5 C4 N2 143(3) . . ?
C5 C4 H4BC 101.1 . . ?
C5 C4 H4BD 101.1 . . ?
C3 C2 H2D 108.9 . . ?
C3 C2 H2E 108.9 . . ?
C1 C2 C3 113.2(16) . . ?
C1 C2 H2D 108.9 . . ?
C1 C2 H2E 108.9 . . ?
H2D C2 H2E 107.8 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C4 C6 C7 113.6(17) . . ?
C4 C6 H6A 108.8 . . ?
C4 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C5 H5A 106.0 . . ?
C7 C5 H5B 106.0 . . ?
C4 C5 C7 125(5) . . ?
C4 C5 H5A 106.0 . . ?
C4 C5 H5B 106.0 . . ?
H5A C5 H5B 106.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mur_1p9_a
_database_code_depnum_ccdc_archive 'CCDC 1943976'
loop_
_audit_author_name
_audit_author_address
'Bridget Connor'
;Stanford University
United States of America
;
_audit_update_record             
;
2019-07-30 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_audit_creation_date             2018-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag Br8 Tl, 2(C5 H11 N3)'
_chemical_formula_sum            'C10 H22 Ag Br8 N6 Tl'
_chemical_formula_weight         1177.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 -0.8226 1.1574 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.4677 2.5495 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -3.1623 10.0937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   11.3098(4)
_cell_length_b                   12.6075(5)
_cell_length_c                   18.2063(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.713(2)
_cell_angle_gamma                90
_cell_volume                     2583.11(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9448
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.540
_exptl_absorpt_correction_T_max  0.1075
_exptl_absorpt_correction_T_min  0.0273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1867 before and 0.0963 after correction. The Ratio of minimum to maximum transmission is 0.2540. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.029
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17647
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         26.042
_diffrn_reflns_theta_min         2.488
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   
;
Advanced Light Source, station 11.3.1
;
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2289
_reflns_number_total             2360
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.533
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.483
_refine_ls_extinction_coef       0.00258(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.126
_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/[σ²(Fo²)+(0.0595P)²+6.8176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1041
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1D,H1E)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C4(H4), N3(H3), C5(H5)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Tl1 Tl 0.500000 0.12974(2) 0.250000 0.04378(18) Uani 1 2 d S T P . .
Ag1 Ag 0.000000 0.11743(6) 0.250000 0.0616(2) Uani 1 2 d S T P . .
Br1 Br -0.01065(5) 0.17013(4) 0.38974(4) 0.0490(2) Uani 1 1 d . . . . .
Br2 Br 0.000000 -0.10284(7) 0.250000 0.0483(2) Uani 1 2 d S T P . .
Br3 Br 0.27009(5) 0.14549(5) 0.27774(4) 0.0528(2) Uani 1 1 d . . . . .
Br4 Br 0.56318(6) 0.16553(6) 0.39219(3) 0.0556(2) Uani 1 1 d . . . . .
Br5 Br 0.500000 -0.08259(8) 0.250000 0.0610(3) Uani 1 2 d S T P . .
N1 N 0.2279(5) 0.6494(4) 0.6530(3) 0.0549(13) Uani 1 1 d . . . . .
H1A H 0.253922 0.711937 0.638559 0.066 Uiso 1 1 calc GR . . . .
H1B H 0.285415 0.617320 0.681745 0.066 Uiso 1 1 calc GR . . . .
H1C H 0.165259 0.659205 0.678194 0.066 Uiso 1 1 calc GR . . . .
N2 N 0.3280(5) 0.4681(4) 0.4299(3) 0.0546(13) Uani 1 1 d . . . . .
H2 H 0.382554 0.511626 0.419634 0.066 Uiso 1 1 calc R . . . .
C4 C 0.1905(6) 0.3913(5) 0.4853(4) 0.0541(15) Uani 1 1 d . . . . .
H4 H 0.135856 0.373961 0.518250 0.065 Uiso 1 1 calc R . . . .
N3 N 0.2077(6) 0.3389(4) 0.4220(3) 0.0578(14) Uani 1 1 d . . . . .
H3 H 0.170174 0.282927 0.405903 0.069 Uiso 1 1 calc R . . . .
C3 C 0.2675(6) 0.4728(5) 0.4912(3) 0.0487(13) Uani 1 1 d . . . . .
C2 C 0.2967(7) 0.5549(6) 0.5499(4) 0.0670(19) Uani 1 1 d . . . . .
H2A H 0.358899 0.527995 0.585597 0.080 Uiso 1 1 calc R . . . .
H2B H 0.326678 0.618054 0.527615 0.080 Uiso 1 1 calc R . . . .
C5 C 0.2903(8) 0.3871(6) 0.3894(4) 0.063(2) Uani 1 1 d . . . . .
H5 H 0.317550 0.367251 0.344875 0.076 Uiso 1 1 calc R . . . .
C1 C 0.1936(6) 0.5831(6) 0.5880(4) 0.0588(16) Uani 1 1 d . . . . .
H1D H 0.155527 0.518991 0.603273 0.071 Uiso 1 1 calc R . . . .
H1E H 0.136775 0.621270 0.554348 0.071 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Tl1 Br3 2.7051(6) 2_655 ?
Tl1 Br3 2.7050(6) . ?
Tl1 Br4 2.6547(6) . ?
Tl1 Br4 2.6547(6) 2_655 ?
Tl1 Br5 2.6770(10) . ?
Ag1 Br1 2.6438(7) . ?
Ag1 Br1 2.6438(7) 2 ?
Ag1 Br2 2.7770(11) . ?
Ag1 Br3 3.0666(6) 2 ?
Ag1 Br3 3.0666(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.470(9) . ?
N2 H2 0.8600 . ?
N2 C3 1.367(8) . ?
N2 C5 1.306(9) . ?
C4 H4 0.9300 . ?
C4 N3 1.359(9) . ?
C4 C3 1.344(9) . ?
N3 H3 0.8600 . ?
N3 C5 1.305(10) . ?
C3 C2 1.502(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.458(10) . ?
C5 H5 0.9300 . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?

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
Br3 Tl1 Br3 171.58(3) . 2_655 ?
Br4 Tl1 Br3 89.95(2) 2_655 . ?
Br4 Tl1 Br3 89.95(2) . 2_655 ?
Br4 Tl1 Br3 88.62(2) . . ?
Br4 Tl1 Br3 88.62(2) 2_655 2_655 ?
Br4 Tl1 Br4 160.43(4) 2_655 . ?
Br4 Tl1 Br5 99.786(18) 2_655 . ?
Br4 Tl1 Br5 99.786(18) . . ?
Br5 Tl1 Br3 94.210(16) . 2_655 ?
Br5 Tl1 Br3 94.210(16) . . ?
Br1 Ag1 Br1 150.89(4) 2 . ?
Br1 Ag1 Br2 104.56(2) . . ?
Br1 Ag1 Br2 104.56(2) 2 . ?
Br1 Ag1 Br3 87.28(2) 2 2 ?
Br1 Ag1 Br3 89.39(2) . 2 ?
Br1 Ag1 Br3 87.28(2) . . ?
Br1 Ag1 Br3 89.39(2) 2 . ?
Br2 Ag1 Br3 96.626(19) . . ?
Br2 Ag1 Br3 96.626(19) . 2 ?
Br3 Ag1 Br3 166.75(4) 2 . ?
Tl1 Br3 Ag1 157.08(3) . . ?
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 . . ?
C3 N2 H2 125.3 . . ?
C5 N2 H2 125.3 . . ?
C5 N2 C3 109.4(5) . . ?
N3 C4 H4 126.5 . . ?
C3 C4 H4 126.5 . . ?
C3 C4 N3 107.1(6) . . ?
C4 N3 H3 125.4 . . ?
C5 N3 C4 109.2(6) . . ?
C5 N3 H3 125.4 . . ?
N2 C3 C2 121.3(6) . . ?
C4 C3 N2 105.9(6) . . ?
C4 C3 C2 132.8(6) . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 C3 112.1(6) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
N2 C5 H5 125.8 . . ?
N3 C5 N2 108.4(6) . . ?
N3 C5 H5 125.8 . . ?
N1 C1 H1D 109.4 . . ?
N1 C1 H1E 109.4 . . ?
C2 C1 N1 111.2(6) . . ?
C2 C1 H1D 109.4 . . ?
C2 C1 H1E 109.4 . . ?
H1D C1 H1E 108.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p2_c_a
_database_code_depnum_ccdc_archive 'CCDC 1943975'
loop_
_audit_author_name
_audit_author_address
'Bridget Connor'
;Stanford University
United States of America
;
_audit_update_record             
;
2019-07-30 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_audit_creation_date             2018-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_formula_moiety         'Ag Br8 Tl, 4(C3 H9 Br N)'
_chemical_formula_sum            'C12 H36 Ag Br12 N4 Tl'
_chemical_formula_weight         1507.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 -0.8226 1.1574 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.4677 2.5495 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -3.1623 10.0937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   8.4673(3)
_cell_length_b                   7.8406(3)
_cell_length_c                   26.1647(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.312(2)
_cell_angle_gamma                90
_cell_volume                     1737.02(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9601
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.179
_exptl_absorpt_coefficient_mu    20.160
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.2696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1564 before and 0.0616 after correction. The Ratio of minimum to maximum transmission is 0.6262. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.882
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28564
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         1.596
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3060
_reflns_number_total             3727
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3727
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.088
_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/[σ²(Fo²)+(0.0322P)²+7.1626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H,H) groups, All N(H,H,H,
  H,H,H) groups
2. Restrained distances
 C5-C4
 1.54 with sigma of 0.02
 C2-C1
 1.54 with sigma of 0.02
 C2A-C1A
 1.54 with sigma of 0.02
3. Others
 Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=Sof(H3BC)=Sof(H3BD)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C1A)=Sof(H1AD)=Sof(H1AE)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H3AA)=Sof(H3AB)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(C1)=Sof(H1A)=Sof(H1B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C4(H4A,H4B), C3(H3AA,H3AB), C3(H3BC,H3BD), C5(H5A,H5B), C2(H2A,
 H2B), C1(H1A,H1B), C2A(H2AA,H2AB), C1A(H1AD,H1AE)
4.b Idealised Me refined as rotating group:
 N1(H1AA,H1AB,H1AC), N1(H1BD,H1BE,H1BF), N2(H2C,H2D,H2E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Tl01 Tl 0.000000 0.67813(5) 0.250000 0.04133(11) Uani 1 2 d S T P . .
Ag02 Ag 0.500000 0.18147(11) 0.250000 0.0566(2) Uani 1 2 d S T P . .
Br3 Br 0.21957(9) 0.92413(10) 0.26486(3) 0.0589(2) Uani 1 1 d . . . . .
Br4 Br 0.23363(10) 0.43998(10) 0.26453(3) 0.0620(2) Uani 1 1 d . . . . .
Br5 Br -0.06245(10) 0.66125(12) 0.35256(3) 0.0623(2) Uani 1 1 d . . . . .
Br6 Br 0.54204(10) 0.15643(13) 0.34692(3) 0.0669(2) Uani 1 1 d . . . . .
Br2 Br 0.11445(14) 0.24889(18) 0.50861(5) 0.1000(4) Uani 1 1 d . . . . .
Br1 Br 0.61459(14) 0.25610(19) 0.48673(6) 0.1065(4) Uani 1 1 d . . . . .
N1 N 0.4557(9) 0.2874(12) 0.6681(3) 0.081(2) Uani 1 1 d . . . . .
H1AA H 0.459244 0.174091 0.669850 0.097 Uiso 0.58(2) 1 calc GR . . A 1
H1AB H 0.362059 0.323758 0.678889 0.097 Uiso 0.58(2) 1 calc GR . . A 1
H1AC H 0.531519 0.331451 0.687720 0.097 Uiso 0.58(2) 1 calc GR . . A 1
H1BD H 0.368367 0.253688 0.651908 0.097 Uiso 0.42(2) 1 calc GR . . A 2
H1BE H 0.431557 0.368191 0.690619 0.097 Uiso 0.42(2) 1 calc GR . . A 2
H1BF H 0.498812 0.199003 0.684308 0.097 Uiso 0.42(2) 1 calc GR . . A 2
N2 N -0.0689(9) 0.1983(10) 0.3345(3) 0.073(2) Uani 1 1 d . . . . .
H2C H -0.170577 0.177189 0.328426 0.088 Uiso 1 1 calc GR . . . .
H2D H -0.009881 0.134295 0.314015 0.088 Uiso 1 1 calc GR . . . .
H2E H -0.048974 0.308011 0.328628 0.088 Uiso 1 1 calc GR . . . .
C6 C 0.1825(13) 0.1242(15) 0.4501(4) 0.086(3) Uani 1 1 d . . . . .
H6A H 0.297083 0.122721 0.450794 0.103 Uiso 1 1 calc R . . . .
H6B H 0.147742 0.007293 0.454402 0.103 Uiso 1 1 calc R . . . .
C4 C -0.0315(14) 0.1579(17) 0.3880(5) 0.108(4) Uani 1 1 d D . . . .
H4A H -0.091728 0.232109 0.410235 0.130 Uiso 1 1 calc R . . . .
H4B H -0.062176 0.041097 0.395128 0.130 Uiso 1 1 calc R . . . .
C3 C 0.6776(15) 0.3710(16) 0.5477(4) 0.098(4) Uani 1 1 d . . . . .
H3AA H 0.791407 0.382292 0.545496 0.118 Uiso 0.58(2) 1 calc R . . A 1
H3AB H 0.635354 0.485619 0.544607 0.118 Uiso 0.58(2) 1 calc R . . A 1
H3BC H 0.782200 0.339056 0.559522 0.118 Uiso 0.42(2) 1 calc R . . A 2
H3BD H 0.667992 0.494094 0.545398 0.118 Uiso 0.42(2) 1 calc R . . A 2
C5 C 0.1338(13) 0.1786(18) 0.3986(5) 0.110(4) Uani 1 1 d D . . . .
H5A H 0.161135 0.297853 0.394244 0.132 Uiso 1 1 calc R . . . .
H5B H 0.193221 0.113701 0.373638 0.132 Uiso 1 1 calc R . . . .
C2 C 0.6465(17) 0.320(3) 0.5996(7) 0.080(6) Uani 0.58(2) 1 d D . . A 1
H2A H 0.712077 0.386220 0.622700 0.097 Uiso 0.58(2) 1 calc R . . A 1
H2B H 0.674556 0.200601 0.603841 0.097 Uiso 0.58(2) 1 calc R . . A 1
C1 C 0.4799(19) 0.343(3) 0.6132(8) 0.073(6) Uani 0.58(2) 1 d D . . A 1
H1A H 0.413369 0.276299 0.590567 0.088 Uiso 0.58(2) 1 calc R . . A 1
H1B H 0.450936 0.462427 0.609406 0.088 Uiso 0.58(2) 1 calc R . . A 1
C2A C 0.537(3) 0.283(3) 0.5799(7) 0.076(8) Uani 0.42(2) 1 d D . . A 2
H2AA H 0.434158 0.315360 0.566710 0.091 Uiso 0.42(2) 1 calc R . . A 2
H2AB H 0.546076 0.159537 0.579603 0.091 Uiso 0.42(2) 1 calc R . . A 2
C1A C 0.564(3) 0.353(4) 0.6322(7) 0.075(8) Uani 0.42(2) 1 d D . . A 2
H1AD H 0.670707 0.325297 0.643223 0.090 Uiso 0.42(2) 1 calc R . . A 2
H1AE H 0.554802 0.476188 0.631134 0.090 Uiso 0.42(2) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Tl01 Br3 2.7056(8) . ?
Tl01 Br3 2.7056(8) 2 ?
Tl01 Br4 2.7452(8) 2 ?
Tl01 Br4 2.7453(8) . ?
Tl01 Br5 2.7411(8) . ?
Tl01 Br5 2.7411(8) 2 ?
Ag02 Br4 3.0576(9) . ?
Ag02 Br4 3.0576(9) 2_655 ?
Ag02 Br6 2.5664(9) . ?
Ag02 Br6 2.5665(9) 2_655 ?
Br2 C6 1.909(11) . ?
Br1 C3 1.905(11) . ?
N1 H1AA 0.8900 . ?
N1 H1AB 0.8900 . ?
N1 H1AC 0.8900 . ?
N1 H1BD 0.8900 . ?
N1 H1BE 0.8900 . ?
N1 H1BF 0.8900 . ?
N1 C1 1.517(19) . ?
N1 C1A 1.41(2) . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
N2 C4 1.468(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.471(15) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.435(13) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 C2 1.44(2) . ?
C3 C2A 1.62(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.468(16) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C1A 1.491(18) . ?
C1A H1AD 0.9700 . ?
C1A H1AE 0.9700 . ?

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
Br3 Tl01 Br3 89.06(4) . 2 ?
Br3 Tl01 Br4 177.30(3) 2 . ?
Br3 Tl01 Br4 88.33(3) . . ?
Br3 Tl01 Br4 88.33(3) 2 2 ?
Br3 Tl01 Br4 177.30(3) . 2 ?
Br3 Tl01 Br5 91.71(3) . . ?
Br3 Tl01 Br5 92.24(3) 2 . ?
Br3 Tl01 Br5 92.24(3) . 2 ?
Br3 Tl01 Br5 91.71(3) 2 2 ?
Br4 Tl01 Br4 94.28(4) 2 . ?
Br5 Tl01 Br4 88.53(3) 2 2 ?
Br5 Tl01 Br4 87.71(3) 2 . ?
Br5 Tl01 Br4 87.71(3) . 2 ?
Br5 Tl01 Br4 88.53(3) . . ?
Br5 Tl01 Br5 174.46(4) . 2 ?
Br4 Ag02 Br4 96.96(4) . 2_655 ?
Br6 Ag02 Br4 94.31(3) 2_655 . ?
Br6 Ag02 Br4 94.31(3) . 2_655 ?
Br6 Ag02 Br4 91.50(3) . . ?
Br6 Ag02 Br4 91.51(3) 2_655 2_655 ?
Br6 Ag02 Br6 171.23(6) . 2_655 ?
Tl01 Br4 Ag02 164.82(4) . . ?
H1AA N1 H1AB 109.5 . . ?
H1AA N1 H1AC 109.5 . . ?
H1AB N1 H1AC 109.5 . . ?
H1BD N1 H1BE 109.5 . . ?
H1BD N1 H1BF 109.5 . . ?
H1BE N1 H1BF 109.5 . . ?
C1 N1 H1AA 109.5 . . ?
C1 N1 H1AB 109.5 . . ?
C1 N1 H1AC 109.5 . . ?
C1A N1 H1BD 109.5 . . ?
C1A N1 H1BE 109.5 . . ?
C1A N1 H1BF 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 . . ?
Br2 C6 H6A 107.3 . . ?
Br2 C6 H6B 107.3 . . ?
H6A C6 H6B 106.9 . . ?
C5 C6 Br2 120.2(9) . . ?
C5 C6 H6A 107.3 . . ?
C5 C6 H6B 107.3 . . ?
N2 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 N2 111.4(11) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
Br1 C3 H3AA 105.5 . . ?
Br1 C3 H3AB 105.5 . . ?
Br1 C3 H3BC 113.3 . . ?
Br1 C3 H3BD 113.3 . . ?
H3AA C3 H3AB 106.1 . . ?
H3BC C3 H3BD 110.7 . . ?
C2 C3 Br1 127.2(11) . . ?
C2 C3 H3AA 105.5 . . ?
C2 C3 H3AB 105.5 . . ?
C2A C3 Br1 91.8(9) . . ?
C2A C3 H3BC 113.3 . . ?
C2A C3 H3BD 113.3 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C4 C5 C6 114.4(11) . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C3 C2 C1 111.9(15) . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 N1 109.1(15) . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C3 C2A H2AA 111.3 . . ?
C3 C2A H2AB 111.3 . . ?
H2AA C2A H2AB 109.2 . . ?
C1A C2A C3 102.2(19) . . ?
C1A C2A H2AA 111.3 . . ?
C1A C2A H2AB 111.3 . . ?
N1 C1A C2A 112(2) . . ?
N1 C1A H1AD 109.2 . . ?
N1 C1A H1AE 109.2 . . ?
C2A C1A H1AD 109.2 . . ?
C2A C1A H1AE 109.2 . . ?
H1AD C1A H1AE 107.9 . . ?

_olex2_submission_original_sample_id P2_c_a
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_halfz_a
_database_code_depnum_ccdc_archive 'CCDC 1943977'
loop_
_audit_author_name
_audit_author_address
'Bridget Connor'
;Stanford University
United States of America
;
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_halfz_a             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.05438 Ang.
RESPONSE: This is a room temperature structure and as a result, there is significant disordering of the organic molecules. Furthermore, this structure contains a combination of heavy, strongly diffracting atoms (Tl, Cs, Ag) and light, weakly diffracting atoms (C, N, H). The light elements contribute much less to the total scattering of the crystal, meaning that we have less information about their positions. Thus, we expect to see low C-C bond precision. 
;
# Added during the CSD deposition process: Wednesday 04 September 2019 02:57 AM
# end Validation Reply Form

_audit_creation_date             2018-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag Br7 Tl, Cs, 2(C8 H12 N)'
_chemical_formula_sum            'C16 H24 Ag Br7 Cs N2 Tl'
_chemical_formula_weight         1248.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 '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 -0.9438 1.0458 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.1849 2.3454 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3727 2.0168 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0056 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.3179 9.2370 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8617(6)
_cell_length_b                   7.8687(6)
_cell_length_c                   23.0185(11)
_cell_angle_alpha                83.703(5)
_cell_angle_beta                 85.727(5)
_cell_angle_gamma                89.818(6)
_cell_volume                     1411.41(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4567
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.52
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.079
_exptl_absorpt_coefficient_mu    16.177
_exptl_absorpt_correction_T_max  0.291477
_exptl_absorpt_correction_T_min  0.120693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 23778 reflections, Rint = 0.0876
 (9107 with I > 3sig(I), Rint = 0.0655)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.939
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.977
_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       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5124
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.411
_diffrn_reflns_theta_max         24.592
_diffrn_reflns_theta_min         1.730
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6888
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4024
_reflns_number_total             5124
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.689
_refine_diff_density_min         -2.314
_refine_diff_density_rms         0.351
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5124
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.057
_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)+(0.0993P)²+26.5897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1934
_refine_special_details          
;
 Refined as a 2-component twin. Due to smeared reflections resulting from crystal twinning, the box size was not refined during integration
 and the z-dimension of the box size was halved from 2.63 to 1.32 to prevent loss of data completeness. Due to disorder of the organic
 components at room temperature, twinning, and relatively weak scattering from the light organic components, a large number of restraints were
 required to develop a physically realistic model of the organic molecules. Restraints were applied to some C-C bond lengths and C-C-C bond angles
 and by restraining C atoms of the phenyl rings to lie in the same plane. Additionally, some C and N atoms were treated with rigid-bond and
 similar-ADP (atomic displacement parameter) restraints.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.671(6)
 0.329(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
3. Restrained distances
 C10-C11
 1.54 with sigma of 0.02
 C16-C14
 2.4 with sigma of 0.04
 C3-C8 \\sim C8-C7 \\sim C7-C6 \\sim C6-C5 \\sim C5-C4 \\sim C4-C3
 with sigma of 0.02
 C11-C16 \\sim C16-C15 \\sim C15-C14 \\sim C14-C13 \\sim C13-C12 \\sim C12-C11
 with sigma of 0.02
4. Restrained planarity
 C8, C3, C4, C5, C7, C6
 with sigma of 0.1
 C16, C11, C12, C13, C14, C15
 with sigma of 0.1
5. Rigid bond restraints
 C7, C6, C5, C4, C3, C8, C2, C1, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C9, C10, C11, C12, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
C7 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C8 \\sim C2 \\sim C1 \\sim N1:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
N2 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim
C16: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
7.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C9(H9A,H9B), C2(H2D,H2E), C10(H10A,H10B)
7.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C4(H4), C6(H6), C7(H7), C16(H16), C12(H12), C13(H13),
 C15(H15), C14(H14)
7.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Tl1 Tl 0.22249(13) -0.28460(13) 0.61706(3) 0.0280(2) Uani 1 1 d . . . . .
Cs1 Cs 0.2542(3) 0.2548(3) 0.49986(12) 0.0451(3) Uani 1 1 d . . . . .
Ag1 Ag -0.2810(3) 0.2086(3) 0.63513(9) 0.0527(5) Uani 1 1 d . . . . .
Br5 Br 0.4678(4) -0.5314(4) 0.62483(9) 0.0443(5) Uani 1 1 d . . . . .
Br2 Br -0.2654(4) 0.2645(4) 0.50018(9) 0.0472(5) Uani 1 1 d . . . . .
Br3 Br -0.0207(4) -0.0366(4) 0.60587(9) 0.0413(5) Uani 1 1 d . . . . .
Br6 Br -0.0242(4) -0.5341(4) 0.61789(17) 0.0487(8) Uani 1 1 d . . . . .
Br7 Br 0.1701(4) -0.2947(4) 0.73459(9) 0.0451(5) Uani 1 1 d . . . . .
Br4 Br 0.4697(4) -0.0388(4) 0.61798(16) 0.0462(8) Uani 1 1 d . . . . .
Br1 Br -0.2643(6) 0.1340(6) 0.75054(13) 0.0780(8) Uani 1 1 d . . . . .
N2 N 0.723(4) 0.717(4) 0.7151(14) 0.083(10) Uani 1 1 d . U . . .
H2A H 0.768152 0.805178 0.730046 0.100 Uiso 1 1 calc GR . . . .
H2B H 0.650658 0.756119 0.688897 0.100 Uiso 1 1 calc GR . . . .
H2C H 0.806278 0.659518 0.697632 0.100 Uiso 1 1 calc GR . . . .
N1 N 0.155(4) 0.151(4) 0.7147(12) 0.073(9) Uani 1 1 d . U . . .
H1A H 0.158305 0.037192 0.721621 0.087 Uiso 1 1 calc GR . . . .
H1B H 0.205827 0.183447 0.679387 0.087 Uiso 1 1 calc GR . . . .
H1C H 0.046996 0.184968 0.715923 0.087 Uiso 1 1 calc GR . . . .
C1 C 0.246(5) 0.229(5) 0.7605(12) 0.069(9) Uani 1 1 d . U . . .
H1D H 0.361469 0.260744 0.745059 0.083 Uiso 1 1 calc R . . . .
H1E H 0.187538 0.331646 0.770296 0.083 Uiso 1 1 calc R . . . .
C9 C 0.637(5) 0.609(5) 0.7601(17) 0.075(9) Uani 1 1 d . U . . .
H9A H 0.629318 0.495930 0.747525 0.090 Uiso 1 1 calc R . . . .
H9B H 0.521352 0.650934 0.766384 0.090 Uiso 1 1 calc R . . . .
C2 C 0.253(7) 0.109(6) 0.8130(11) 0.087(8) Uani 1 1 d . U . . .
H2D H 0.265244 -0.003949 0.799773 0.105 Uiso 1 1 calc R . . . .
H2E H 0.358580 0.132257 0.829960 0.105 Uiso 1 1 calc R . . . .
C11 C 0.587(4) 0.580(5) 0.8690(13) 0.099(9) Uani 1 1 d D U . . .
C8 C 0.049(4) 0.236(5) 0.8822(12) 0.095(9) Uani 1 1 d D U . . .
H8 H 0.089249 0.345919 0.870437 0.114 Uiso 1 1 calc R . . . .
C3 C 0.123(4) 0.093(4) 0.8602(13) 0.079(7) Uani 1 1 d D U . . .
C5 C -0.084(5) -0.107(6) 0.9165(14) 0.114(11) Uani 1 1 d D U . . .
H5 H -0.126898 -0.217033 0.927214 0.137 Uiso 1 1 calc R . . . .
C4 C 0.059(4) -0.071(5) 0.8776(14) 0.105(10) Uani 1 1 d D U . . .
H4 H 0.115006 -0.161882 0.862243 0.126 Uiso 1 1 calc R . . . .
C6 C -0.157(6) 0.038(5) 0.9378(18) 0.126(12) Uani 1 1 d D U . . .
H6 H -0.255160 0.024195 0.963065 0.151 Uiso 1 1 calc R . . . .
C7 C -0.091(5) 0.202(5) 0.9232(15) 0.108(10) Uani 1 1 d D U . . .
H7 H -0.140720 0.291810 0.941255 0.129 Uiso 1 1 calc R . . . .
C10 C 0.719(5) 0.595(7) 0.8174(16) 0.100(10) Uani 1 1 d D U . . .
H10A H 0.789447 0.695257 0.818740 0.120 Uiso 1 1 calc R . . . .
H10B H 0.792087 0.495459 0.820039 0.120 Uiso 1 1 calc R . . . .
C16 C 0.490(5) 0.721(6) 0.8836(17) 0.133(13) Uani 1 1 d D U . . .
H16 H 0.510735 0.833842 0.868329 0.159 Uiso 1 1 calc R . . . .
C12 C 0.565(5) 0.408(6) 0.8924(14) 0.104(9) Uani 1 1 d D U . . .
H12 H 0.639180 0.326790 0.878818 0.125 Uiso 1 1 calc R . . . .
C13 C 0.434(5) 0.355(7) 0.9359(14) 0.112(10) Uani 1 1 d D U . . .
H13 H 0.413031 0.242377 0.951247 0.134 Uiso 1 1 calc R . . . .
C15 C 0.358(6) 0.663(6) 0.925(2) 0.147(13) Uani 1 1 d D U . . .
H15 H 0.275758 0.742376 0.934915 0.177 Uiso 1 1 calc R . . . .
C14 C 0.339(5) 0.496(5) 0.9530(18) 0.131(13) Uani 1 1 d D U . . .
H14 H 0.257998 0.476557 0.984690 0.157 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Tl1 Br5 2.7342(18) . ?
Tl1 Br2 2.682(2) 2_556 ?
Tl1 Br3 2.7332(18) . ?
Tl1 Br6 2.762(3) . ?
Tl1 Br7 2.699(2) . ?
Tl1 Br4 2.749(3) . ?
Ag1 Br5 2.842(2) 1_465 ?
Ag1 Br2 3.083(3) . ?
Ag1 Br3 2.901(2) . ?
Ag1 Br6 2.839(4) 1_565 ?
Ag1 Br4 2.845(4) 1_455 ?
Ag1 Br1 2.670(4) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C9 1.40(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.51(4) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 C2 1.45(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.50(5) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 C3 1.43(5) . ?
C11 C10 1.512(19) . ?
C11 C16 1.40(2) . ?
C11 C12 1.40(2) . ?
C8 H8 0.9300 . ?
C8 C3 1.39(2) . ?
C8 C7 1.40(2) . ?
C3 C4 1.39(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.39(2) . ?
C5 C6 1.40(2) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.39(2) . ?
C7 H7 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C15 1.40(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.41(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.41(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.40(2) . ?
C14 H14 0.9300 . ?

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
Br5 Tl1 Br6 89.92(12) . . ?
Br5 Tl1 Br4 89.55(12) . . ?
Br2 Tl1 Br5 89.58(6) 2_556 . ?
Br2 Tl1 Br3 88.78(6) 2_556 . ?
Br2 Tl1 Br6 90.37(13) 2_556 . ?
Br2 Tl1 Br7 177.72(7) 2_556 . ?
Br2 Tl1 Br4 90.42(13) 2_556 . ?
Br3 Tl1 Br5 178.35(7) . . ?
Br3 Tl1 Br6 90.26(12) . . ?
Br3 Tl1 Br4 90.29(12) . . ?
Br7 Tl1 Br5 92.70(6) . . ?
Br7 Tl1 Br3 88.94(6) . . ?
Br7 Tl1 Br6 89.73(13) . . ?
Br7 Tl1 Br4 89.50(13) . . ?
Br4 Tl1 Br6 179.04(7) . . ?
Br5 Ag1 Br2 82.54(7) 1_465 . ?
Br5 Ag1 Br3 161.96(10) 1_465 . ?
Br5 Ag1 Br4 89.75(13) 1_465 1_455 ?
Br3 Ag1 Br2 79.42(7) . . ?
Br6 Ag1 Br5 89.08(13) 1_565 1_465 ?
Br6 Ag1 Br2 82.16(13) 1_565 . ?
Br6 Ag1 Br3 88.15(13) 1_565 . ?
Br6 Ag1 Br4 164.13(10) 1_565 1_455 ?
Br4 Ag1 Br2 82.00(13) 1_455 . ?
Br4 Ag1 Br3 88.08(13) 1_455 . ?
Br1 Ag1 Br5 104.25(10) . 1_465 ?
Br1 Ag1 Br2 173.20(9) . . ?
Br1 Ag1 Br3 93.79(9) . . ?
Br1 Ag1 Br6 97.35(19) . 1_565 ?
Br1 Ag1 Br4 98.28(18) . 1_455 ?
Tl1 Br5 Ag1 178.78(14) . 1_645 ?
Tl1 Br2 Ag1 173.13(9) 2_556 . ?
Tl1 Br3 Ag1 161.34(9) . . ?
Tl1 Br6 Ag1 172.41(16) . 1_545 ?
Tl1 Br4 Ag1 172.53(15) . 1_655 ?
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 . . ?
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 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1D C1 H1E 108.1 . . ?
C2 C1 N1 111(4) . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
N2 C9 H9A 108.7 . . ?
N2 C9 H9B 108.7 . . ?
N2 C9 C10 114(3) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C1 C2 H2D 106.3 . . ?
C1 C2 H2E 106.3 . . ?
H2D C2 H2E 106.4 . . ?
C3 C2 C1 124(3) . . ?
C3 C2 H2D 106.3 . . ?
C3 C2 H2E 106.3 . . ?
C16 C11 C10 121(4) . . ?
C16 C11 C12 128(4) . . ?
C12 C11 C10 111(3) . . ?
C3 C8 H8 122.2 . . ?
C3 C8 C7 116(3) . . ?
C7 C8 H8 122.2 . . ?
C8 C3 C2 122(3) . . ?
C8 C3 C4 121(3) . . ?
C4 C3 C2 116(3) . . ?
C4 C5 H5 123.3 . . ?
C4 C5 C6 113(4) . . ?
C6 C5 H5 123.3 . . ?
C3 C4 C5 124(4) . . ?
C3 C4 H4 117.9 . . ?
C5 C4 H4 117.9 . . ?
C5 C6 H6 118.2 . . ?
C7 C6 C5 124(4) . . ?
C7 C6 H6 118.2 . . ?
C8 C7 H7 119.1 . . ?
C6 C7 C8 122(4) . . ?
C6 C7 H7 119.1 . . ?
C9 C10 C11 111(3) . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C11 C16 H16 125.7 . . ?
C11 C16 C15 109(3) . . ?
C15 C16 H16 125.7 . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122(4) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 124.4 . . ?
C14 C13 C12 111(4) . . ?
C14 C13 H13 124.4 . . ?
C16 C15 H15 117.2 . . ?
C16 C15 C14 126(4) . . ?
C14 C15 H15 117.2 . . ?
C13 C14 H14 118.0 . . ?
C15 C14 C13 124(4) . . ?
C15 C14 H14 118.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.671(6)
2 0.329(6)

