# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_hrd6a_a
_database_code_depnum_ccdc_archive 'CCDC 2498963'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2025-10-30 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;
_audit_creation_date             2024-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H14 B F6 N4 Tl'
_chemical_formula_sum            'C20 H14 B F6 N4 Tl'
_chemical_formula_weight         639.53
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Tl Tl -2.8358 9.6688 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.9158(3)
_cell_length_b                   10.0878(2)
_cell_length_c                   16.8524(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2025.73(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9135
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      38.01
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.445
_shelx_estimated_absorpt_T_min   0.283
_exptl_absorpt_coefficient_mu    8.043
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.5829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0824 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.7797.
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    2.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpipeds
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29831
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.129
_diffrn_reflns_theta_min         2.909
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Photon II 7 CPAD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon II 7'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'Photon II 7 CPAD'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'KFF MO-2KC-90'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2678
_reflns_number_total             2876
_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 V8.40B (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.785
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2876
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0191
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+8.3733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0403
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14)
;
_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
Tl Tl 0.73655(2) 0.750000 0.72439(2) 0.01567(4) Uani 1 2 d S T P . .
F1 F 0.64737(14) 0.3936(2) 0.81890(10) 0.0336(4) Uani 1 1 d . . . . .
F2 F 0.48691(14) 0.3966(2) 0.87583(11) 0.0350(5) Uani 1 1 d . . . . .
F3 F 0.59010(19) 0.57067(19) 0.87403(11) 0.0397(5) Uani 1 1 d . . . . .
N1 N 0.47924(16) 0.6256(2) 0.64961(11) 0.0127(4) Uani 1 1 d . . . . .
N2 N 0.54558(16) 0.6090(2) 0.71467(12) 0.0140(4) Uani 1 1 d . . . . .
C1 C 0.5012(2) 0.5089(2) 0.75519(14) 0.0140(4) Uani 1 1 d . . . . .
C2 C 0.4064(2) 0.4574(2) 0.71772(15) 0.0171(5) Uani 1 1 d . . . . .
H2 H 0.359908 0.386261 0.734637 0.020 Uiso 1 1 calc R U . . .
C3 C 0.3960(2) 0.5343(2) 0.64991(14) 0.0152(4) Uani 1 1 d . . . . .
H3 H 0.339793 0.524640 0.610331 0.018 Uiso 1 1 calc R U . . .
C4 C 0.5556(2) 0.4672(3) 0.83036(15) 0.0176(5) Uani 1 1 d . . . . .
C5 C 0.6313(3) 0.750000 0.56809(19) 0.0116(6) Uani 1 2 d S T P . .
C6 C 0.6904(2) 0.8689(2) 0.55558(14) 0.0147(4) Uani 1 1 d . . . . .
H6 H 0.652407 0.950930 0.562235 0.018 Uiso 1 1 calc R U . . .
C7 C 0.8031(2) 0.8694(3) 0.53368(15) 0.0188(5) Uani 1 1 d . . . . .
H7 H 0.841187 0.951072 0.525720 0.023 Uiso 1 1 calc R U . . .
C8 C 0.8596(3) 0.750000 0.5235(2) 0.0202(7) Uani 1 2 d S T P . .
H8 H 0.936862 0.750000 0.509625 0.024 Uiso 1 2 calc R U P . .
C9 C 0.4141(3) 0.750000 0.5207(2) 0.0127(6) Uani 1 2 d S T P . .
C10 C 0.2965(3) 0.750000 0.5314(2) 0.0146(6) Uani 1 2 d S T P . .
H10 H 0.267340 0.750000 0.583872 0.018 Uiso 1 2 calc R U P . .
C11 C 0.2221(3) 0.750000 0.4683(2) 0.0163(7) Uani 1 2 d S T P . .
H11 H 0.143483 0.750000 0.477647 0.020 Uiso 1 2 calc R U P . .
C12 C 0.2632(3) 0.750000 0.3912(2) 0.0189(7) Uani 1 2 d S T P . .
H12 H 0.212687 0.750000 0.347642 0.023 Uiso 1 2 calc R U P . .
C13 C 0.3777(3) 0.750000 0.3779(2) 0.0184(7) Uani 1 2 d S T P . .
H13 H 0.405963 0.750000 0.325221 0.022 Uiso 1 2 calc R U P . .
C14 C 0.4517(3) 0.750000 0.4422(2) 0.0156(7) Uani 1 2 d S T P . .
H14 H 0.530129 0.750000 0.432250 0.019 Uiso 1 2 calc R U P . .
B B 0.5010(3) 0.750000 0.5940(2) 0.0115(7) Uani 1 2 d S T P . .


_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
Tl N2 2.688(2) . ?
Tl N2 2.688(2) 7_575 ?
F1 C4 1.336(3) . ?
F2 C4 1.328(3) . ?
F3 C4 1.342(3) . ?
N1 N2 1.362(3) . ?
N1 C3 1.354(3) . ?
N1 B 1.587(3) . ?
N2 C1 1.329(3) . ?
C1 C2 1.395(3) . ?
C1 C4 1.484(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9500 . ?
C5 C6 1.406(3) 7_575 ?
C5 C6 1.406(3) . ?
C5 B 1.613(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(5) . ?
C9 C14 1.396(5) . ?
C9 B 1.612(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(5) . ?
C14 H14 0.9500 . ?

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
N2 Tl N2 63.87(9) . 7_575 ?
N2 N1 B 118.5(2) . . ?
C3 N1 N2 109.79(19) . . ?
C3 N1 B 131.3(2) . . ?
N1 N2 Tl 118.38(14) . . ?
C1 N2 Tl 135.04(16) . . ?
C1 N2 N1 106.03(19) . . ?
N2 C1 C2 111.9(2) . . ?
N2 C1 C4 118.7(2) . . ?
C2 C1 C4 129.4(2) . . ?
C1 C2 H2 128.2 . . ?
C3 C2 C1 103.7(2) . . ?
C3 C2 H2 128.2 . . ?
N1 C3 C2 108.6(2) . . ?
N1 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
F1 C4 F3 105.1(2) . . ?
F1 C4 C1 113.1(2) . . ?
F2 C4 F1 106.8(2) . . ?
F2 C4 F3 106.8(2) . . ?
F2 C4 C1 112.1(2) . . ?
F3 C4 C1 112.5(2) . . ?
C6 C5 C6 117.0(3) . 7_575 ?
C6 C5 B 121.48(15) 7_575 . ?
C6 C5 B 121.48(15) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.7(2) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C7 120.0(3) 7_575 . ?
C7 C8 H8 120.0 7_575 . ?
C7 C8 H8 120.0 . . ?
C10 C9 B 122.7(3) . . ?
C14 C9 C10 116.0(3) . . ?
C14 C9 B 121.3(3) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 C9 122.5(3) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 122.2(3) . . ?
C9 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
N1 B N1 104.4(3) . 7_575 ?
N1 B C5 108.49(18) . . ?
N1 B C5 108.49(18) 7_575 . ?
N1 B C9 110.33(18) . . ?
N1 B C9 110.33(18) 7_575 . ?
C9 B C5 114.3(3) . . ?

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
Tl N2 C1 C2 -170.38(17) . . . . ?
Tl N2 C1 C4 9.3(4) . . . . ?
N1 N2 C1 C2 0.5(3) . . . . ?
N1 N2 C1 C4 -179.8(2) . . . . ?
N2 N1 C3 C2 1.2(3) . . . . ?
N2 N1 B N1 -61.8(3) . . . 7_575 ?
N2 N1 B C5 53.8(3) . . . . ?
N2 N1 B C9 179.7(2) . . . . ?
N2 C1 C2 C3 0.2(3) . . . . ?
N2 C1 C4 F1 -78.1(3) . . . . ?
N2 C1 C4 F2 161.1(2) . . . . ?
N2 C1 C4 F3 40.7(3) . . . . ?
C1 C2 C3 N1 -0.8(3) . . . . ?
C2 C1 C4 F1 101.5(3) . . . . ?
C2 C1 C4 F2 -19.3(4) . . . . ?
C2 C1 C4 F3 -139.7(3) . . . . ?
C3 N1 N2 Tl 171.64(15) . . . . ?
C3 N1 N2 C1 -1.1(3) . . . . ?
C3 N1 B N1 110.2(3) . . . 7_575 ?
C3 N1 B C5 -134.3(3) . . . . ?
C3 N1 B C9 -8.4(4) . . . . ?
C4 C1 C2 C3 -179.5(2) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C6 C5 C6 C7 -1.5(5) 7_575 . . . ?
C6 C5 B N1 34.2(4) 7_575 . . . ?
C6 C5 B N1 -147.0(2) . . . . ?
C6 C5 B N1 147.0(2) 7_575 . . 7_575 ?
C6 C5 B N1 -34.2(4) . . . 7_575 ?
C6 C5 B C9 -89.4(3) 7_575 . . . ?
C6 C5 B C9 89.4(3) . . . . ?
C6 C7 C8 C7 1.3(5) . . . 7_575 ?
C9 C10 C11 C12 0.000(1) . . . . ?
C10 C9 C14 C13 0.000(1) . . . . ?
C10 C9 B N1 -57.43(18) . . . 7_575 ?
C10 C9 B N1 57.43(18) . . . . ?
C10 C9 B C5 180.000(1) . . . . ?
C10 C11 C12 C13 0.000(1) . . . . ?
C11 C12 C13 C14 0.000(1) . . . . ?
C12 C13 C14 C9 0.000(1) . . . . ?
C14 C9 C10 C11 0.000(1) . . . . ?
C14 C9 B N1 -122.57(18) . . . . ?
C14 C9 B N1 122.57(18) . . . 7_575 ?
C14 C9 B C5 0.000(1) . . . . ?
B N1 N2 Tl -14.8(3) . . . . ?
B N1 N2 C1 172.5(2) . . . . ?
B N1 C3 C2 -171.3(2) . . . . ?
B C5 C6 C7 179.6(3) . . . . ?
B C9 C10 C11 180.000(1) . . . . ?
B C9 C14 C13 180.000(1) . . . . ?

_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_dias3s
_database_code_depnum_ccdc_archive 'CCDC 2504337'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;
_audit_creation_date             2025-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H19 B F9 N6 Tl'
_chemical_formula_sum            'C30 H19 B F9 N6 Tl'
_chemical_formula_weight         849.69
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5841(7)
_cell_length_b                   22.8479(18)
_cell_length_c                   13.5563(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.5040(10)
_cell_angle_gamma                90
_cell_volume                     2965.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8733
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.732
_shelx_estimated_absorpt_T_min   0.185
_exptl_absorpt_coefficient_mu    5.536
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.1407 before and 0.0259 after correction.
The Ratio of minimum to maximum transmission is 0.5093.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22934
_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         25.998
_diffrn_reflns_theta_min         1.748
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5329
_reflns_number_total             5820
_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 v7.06A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.06A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         5820
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+4.4599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0523
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Uiso/Uaniso restraints and constraints
F16A \\sim F16D \\sim F16B \\sim F16E \\sim F16C \\sim F16F: within 2A with
sigma of 0.008 and sigma for terminal atoms of 0.008 within 2A
F26E \\sim F26B \\sim F26C \\sim F26F \\sim F26D \\sim F26A: within 2A with
sigma of 0.008 and sigma for terminal atoms of 0.008 within 2A
3. Others
 Sof(F16A)=Sof(F16B)=Sof(F16C)=1-FVAR(1)
 Sof(F16D)=Sof(F16F)=Sof(F16E)=FVAR(1)
 Sof(F26D)=Sof(F26E)=Sof(F26F)=1-FVAR(2)
 Sof(F26A)=Sof(F26B)=Sof(F26C)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 B(H)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C17F(H17F), C17E(H17E), C17D(H17D), C17C(H17C), C17B(H17B),
 C24(H24), C27F(H27F), C27E(H27E), C27D(H27D), C27C(H27C), C27B(H27B), C34(H34),
  C37F(H37F), C37E(H37E), C37D(H37D), C37C(H37C), C37B(H37B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Tl Tl 0.47052(2) 0.03093(2) 0.24646(2) 0.02427(5) Uani 1 1 d . . . . .
N11 N 0.5230(2) 0.18615(10) 0.24547(16) 0.0159(5) Uani 1 1 d . . . . .
N12 N 0.5923(3) 0.13393(10) 0.24997(17) 0.0206(5) Uani 1 1 d . . . . .
N21 N 0.3204(2) 0.15726(10) 0.35438(16) 0.0156(5) Uani 1 1 d . . . . .
N22 N 0.3346(2) 0.09846(10) 0.36564(16) 0.0173(5) Uani 1 1 d . . . . .
N31 N 0.2836(2) 0.15985(10) 0.16791(16) 0.0162(5) Uani 1 1 d . . . . .
N32 N 0.3072(2) 0.10291(10) 0.14482(17) 0.0193(5) Uani 1 1 d . . . . .
C13 C 0.7266(3) 0.14720(13) 0.2399(2) 0.0227(6) Uani 1 1 d . . . . .
C14 C 0.7466(3) 0.20694(14) 0.2283(2) 0.0233(6) Uani 1 1 d . . . . .
H14 H 0.832179 0.226853 0.219694 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6148(3) 0.23113(12) 0.23215(19) 0.0178(6) Uani 1 1 d . . . . .
C16 C 0.8352(3) 0.10074(15) 0.2435(3) 0.0331(8) Uani 1 1 d . . . . .
C17A C 0.5812(3) 0.29408(12) 0.22647(19) 0.0182(6) Uani 1 1 d . . . . .
C17F C 0.6771(3) 0.33363(14) 0.2697(2) 0.0246(6) Uani 1 1 d . . . . .
H17F H 0.759011 0.319246 0.303568 0.029 Uiso 1 1 calc R U . . .
C17E C 0.6545(4) 0.39326(14) 0.2640(2) 0.0318(8) Uani 1 1 d . . . . .
H17E H 0.721962 0.419484 0.292287 0.038 Uiso 1 1 calc R U . . .
C17D C 0.5349(4) 0.41490(14) 0.2174(3) 0.0319(7) Uani 1 1 d . . . . .
H17D H 0.518081 0.455868 0.215528 0.038 Uiso 1 1 calc R U . . .
C17C C 0.4396(3) 0.37665(13) 0.1734(2) 0.0264(7) Uani 1 1 d . . . . .
H17C H 0.357394 0.391469 0.140609 0.032 Uiso 1 1 calc R U . . .
C17B C 0.4629(3) 0.31675(12) 0.1768(2) 0.0196(6) Uani 1 1 d . . . . .
H17B H 0.397661 0.290942 0.144881 0.023 Uiso 1 1 calc R U . . .
C23 C 0.2667(3) 0.08499(12) 0.4463(2) 0.0181(6) Uani 1 1 d . . . . .
C24 C 0.2069(3) 0.13397(12) 0.4886(2) 0.0189(6) Uani 1 1 d . . . . .
H24 H 0.153295 0.135568 0.545866 0.023 Uiso 1 1 calc R U . . .
C25 C 0.2432(3) 0.17973(12) 0.4283(2) 0.0168(5) Uani 1 1 d . . . . .
C26 C 0.2602(3) 0.02335(13) 0.4807(2) 0.0249(6) Uani 1 1 d . . . . .
C27A C 0.2054(3) 0.24203(12) 0.43991(19) 0.0176(6) Uani 1 1 d . . . . .
C27F C 0.0672(3) 0.25559(13) 0.4596(2) 0.0205(6) Uani 1 1 d . . . . .
H27F H -0.000064 0.225174 0.462607 0.025 Uiso 1 1 calc R U . . .
C27E C 0.0274(3) 0.31328(13) 0.4747(2) 0.0245(6) Uani 1 1 d . . . . .
H27E H -0.066644 0.322098 0.488389 0.029 Uiso 1 1 calc R U . . .
C27D C 0.1243(3) 0.35780(13) 0.4700(2) 0.0272(7) Uani 1 1 d . . . . .
H27D H 0.097051 0.397230 0.480267 0.033 Uiso 1 1 calc R U . . .
C27C C 0.2617(3) 0.34470(13) 0.4502(2) 0.0274(7) Uani 1 1 d . . . . .
H27C H 0.328348 0.375307 0.446528 0.033 Uiso 1 1 calc R U . . .
C27B C 0.3022(3) 0.28716(13) 0.4359(2) 0.0227(6) Uani 1 1 d . . . . .
H27B H 0.396682 0.278542 0.423210 0.027 Uiso 1 1 calc R U . . .
C33 C 0.2280(3) 0.09218(13) 0.0633(2) 0.0197(6) Uani 1 1 d . . . . .
C34 C 0.1536(3) 0.14160(12) 0.0316(2) 0.0191(6) Uani 1 1 d . . . . .
H34 H 0.091423 0.145254 -0.024605 0.023 Uiso 1 1 calc R U . . .
C35 C 0.1906(3) 0.18415(12) 0.1005(2) 0.0166(5) Uani 1 1 d . . . . .
C36 C 0.2282(3) 0.03289(13) 0.0190(2) 0.0268(7) Uani 1 1 d . . . . .
C37A C 0.1422(3) 0.24541(12) 0.1023(2) 0.0172(6) Uani 1 1 d . . . . .
C37F C 0.1472(3) 0.27905(13) 0.0160(2) 0.0217(6) Uani 1 1 d . . . . .
H37F H 0.181589 0.262314 -0.042277 0.026 Uiso 1 1 calc R U . . .
C37E C 0.1020(3) 0.33665(13) 0.0156(2) 0.0275(7) Uani 1 1 d . . . . .
H37E H 0.105715 0.359267 -0.043014 0.033 Uiso 1 1 calc R U . . .
C37D C 0.0515(3) 0.36140(14) 0.1000(2) 0.0290(7) Uani 1 1 d . . . . .
H37D H 0.020527 0.400897 0.099213 0.035 Uiso 1 1 calc R U . . .
C37C C 0.0463(3) 0.32855(13) 0.1856(2) 0.0244(6) Uani 1 1 d . . . . .
H37C H 0.012102 0.345651 0.243668 0.029 Uiso 1 1 calc R U . . .
C37B C 0.0907(3) 0.27077(12) 0.1868(2) 0.0196(6) Uani 1 1 d . . . . .
H37B H 0.086072 0.248367 0.245624 0.024 Uiso 1 1 calc R U . . .
F16A F 0.8597(7) 0.0810(3) 0.1506(4) 0.0614(16) Uani 0.465(4) 1 d . U P A 1
F16B F 0.9637(6) 0.1231(3) 0.2659(6) 0.0584(17) Uani 0.465(4) 1 d . U P A 1
F16C F 0.8106(7) 0.0589(3) 0.2966(7) 0.0749(19) Uani 0.465(4) 1 d . U P A 1
F16D F 0.9438(6) 0.1135(3) 0.2022(6) 0.0767(18) Uani 0.535(4) 1 d . U P A 2
F16F F 0.7868(5) 0.0479(2) 0.2186(5) 0.0645(15) Uani 0.535(4) 1 d . U P A 2
F16E F 0.8787(6) 0.0896(2) 0.3399(4) 0.0616(14) Uani 0.535(4) 1 d . U P A 2
F26A F 0.3407(7) 0.0126(2) 0.5597(4) 0.0648(16) Uani 0.698(9) 1 d . U P B 1
F26B F 0.1310(4) 0.00935(18) 0.5072(4) 0.0477(11) Uani 0.698(9) 1 d . U P B 1
F26C F 0.2897(7) -0.01519(19) 0.4108(4) 0.0470(12) Uani 0.698(9) 1 d . U P B 1
F26D F 0.3883(10) 0.0038(4) 0.5118(9) 0.044(2) Uani 0.302(9) 1 d . U P B 2
F26E F 0.1805(15) 0.0157(5) 0.5539(10) 0.058(2) Uani 0.302(9) 1 d . U P B 2
F26F F 0.2216(14) -0.0128(5) 0.4121(10) 0.048(2) Uani 0.302(9) 1 d . U P B 2
F36C F 0.3445(2) 0.02242(9) -0.03082(17) 0.0438(5) Uani 1 1 d . . . . .
F36B F 0.2211(3) -0.00951(9) 0.08649(15) 0.0472(6) Uani 1 1 d . . . . .
F36A F 0.1209(2) 0.02528(8) -0.04590(14) 0.0318(4) Uani 1 1 d . . . . .
B B 0.3626(3) 0.18877(14) 0.2588(2) 0.0156(6) Uani 1 1 d . . . . .
H H 0.333733 0.230742 0.262552 0.019 Uiso 1 1 calc R U . . .


_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
Tl N12 2.626(2) . ?
Tl N22 2.622(2) . ?
Tl N32 2.620(2) . ?
N11 N12 1.366(3) . ?
N11 C15 1.370(4) . ?
N11 B 1.557(4) . ?
N12 C13 1.335(4) . ?
N21 N22 1.358(3) . ?
N21 C25 1.371(3) . ?
N21 B 1.551(4) . ?
N22 C23 1.333(4) . ?
N31 N32 1.359(3) . ?
N31 C35 1.366(3) . ?
N31 B 1.564(4) . ?
N32 C33 1.335(4) . ?
C13 C14 1.388(4) . ?
C13 C16 1.486(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C15 C17A 1.475(4) . ?
C16 F16A 1.368(6) . ?
C16 F16B 1.355(7) . ?
C16 F16C 1.226(6) . ?
C16 F16D 1.238(6) . ?
C16 F16F 1.333(6) . ?
C16 F16E 1.378(6) . ?
C17A C17F 1.400(4) . ?
C17A C17B 1.393(4) . ?
C17F H17F 0.9500 . ?
C17F C17E 1.381(5) . ?
C17E H17E 0.9500 . ?
C17E C17D 1.376(5) . ?
C17D H17D 0.9500 . ?
C17D C17C 1.381(5) . ?
C17C H17C 0.9500 . ?
C17C C17B 1.387(4) . ?
C17B H17B 0.9500 . ?
C23 C24 1.392(4) . ?
C23 C26 1.486(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(4) . ?
C25 C27A 1.479(4) . ?
C26 F26A 1.315(5) . ?
C26 F26B 1.342(5) . ?
C26 F26C 1.333(5) . ?
C26 F26D 1.356(10) . ?
C26 F26E 1.290(11) . ?
C26 F26F 1.287(12) . ?
C27A C27F 1.397(4) . ?
C27A C27B 1.389(4) . ?
C27F H27F 0.9500 . ?
C27F C27E 1.390(4) . ?
C27E H27E 0.9500 . ?
C27E C27D 1.381(4) . ?
C27D H27D 0.9500 . ?
C27D C27C 1.388(4) . ?
C27C H27C 0.9500 . ?
C27C C27B 1.387(4) . ?
C27B H27B 0.9500 . ?
C33 C34 1.394(4) . ?
C33 C36 1.482(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(4) . ?
C35 C37A 1.475(4) . ?
C36 F36C 1.350(4) . ?
C36 F36B 1.336(4) . ?
C36 F36A 1.335(4) . ?
C37A C37F 1.402(4) . ?
C37A C37B 1.394(4) . ?
C37F H37F 0.9500 . ?
C37F C37E 1.385(4) . ?
C37E H37E 0.9500 . ?
C37E C37D 1.382(5) . ?
C37D H37D 0.9500 . ?
C37D C37C 1.385(4) . ?
C37C H37C 0.9500 . ?
C37C C37B 1.387(4) . ?
C37B H37B 0.9500 . ?
B H 1.0000 . ?

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
N22 Tl N12 72.18(7) . . ?
N32 Tl N12 72.66(7) . . ?
N32 Tl N22 69.70(7) . . ?
N12 N11 C15 110.3(2) . . ?
N12 N11 B 120.6(2) . . ?
C15 N11 B 129.0(2) . . ?
N11 N12 Tl 124.55(17) . . ?
C13 N12 Tl 129.14(19) . . ?
C13 N12 N11 105.4(2) . . ?
N22 N21 C25 110.1(2) . . ?
N22 N21 B 121.6(2) . . ?
C25 N21 B 127.3(2) . . ?
N21 N22 Tl 124.26(16) . . ?
C23 N22 Tl 130.05(18) . . ?
C23 N22 N21 105.7(2) . . ?
N32 N31 C35 110.2(2) . . ?
N32 N31 B 120.4(2) . . ?
C35 N31 B 129.4(2) . . ?
N31 N32 Tl 125.54(16) . . ?
C33 N32 Tl 128.66(18) . . ?
C33 N32 N31 105.8(2) . . ?
N12 C13 C14 111.9(3) . . ?
N12 C13 C16 120.8(3) . . ?
C14 C13 C16 127.3(3) . . ?
C13 C14 H14 127.5 . . ?
C15 C14 C13 105.0(3) . . ?
C15 C14 H14 127.5 . . ?
N11 C15 C14 107.3(3) . . ?
N11 C15 C17A 126.8(2) . . ?
C14 C15 C17A 125.9(3) . . ?
F16A C16 C13 110.7(3) . . ?
F16B C16 C13 111.5(4) . . ?
F16B C16 F16A 98.1(5) . . ?
F16C C16 C13 115.1(4) . . ?
F16C C16 F16A 109.1(6) . . ?
F16C C16 F16B 111.0(6) . . ?
F16D C16 C13 114.7(4) . . ?
F16D C16 F16F 112.9(5) . . ?
F16D C16 F16E 104.4(5) . . ?
F16F C16 C13 113.8(3) . . ?
F16F C16 F16E 99.2(4) . . ?
F16E C16 C13 110.2(3) . . ?
C17F C17A C15 118.0(3) . . ?
C17B C17A C15 124.0(3) . . ?
C17B C17A C17F 117.9(3) . . ?
C17A C17F H17F 119.5 . . ?
C17E C17F C17A 121.0(3) . . ?
C17E C17F H17F 119.5 . . ?
C17F C17E H17E 119.8 . . ?
C17D C17E C17F 120.4(3) . . ?
C17D C17E H17E 119.8 . . ?
C17E C17D H17D 120.2 . . ?
C17E C17D C17C 119.5(3) . . ?
C17C C17D H17D 120.2 . . ?
C17D C17C H17C 119.8 . . ?
C17D C17C C17B 120.5(3) . . ?
C17B C17C H17C 119.8 . . ?
C17A C17B H17B 119.7 . . ?
C17C C17B C17A 120.6(3) . . ?
C17C C17B H17B 119.7 . . ?
N22 C23 C24 112.1(2) . . ?
N22 C23 C26 120.3(2) . . ?
C24 C23 C26 127.5(3) . . ?
C23 C24 H24 127.9 . . ?
C25 C24 C23 104.2(2) . . ?
C25 C24 H24 127.9 . . ?
N21 C25 C24 107.9(2) . . ?
N21 C25 C27A 125.5(2) . . ?
C24 C25 C27A 126.6(3) . . ?
F26A C26 C23 113.7(3) . . ?
F26A C26 F26B 104.7(4) . . ?
F26A C26 F26C 108.7(4) . . ?
F26B C26 C23 111.2(3) . . ?
F26C C26 C23 112.9(3) . . ?
F26C C26 F26B 105.0(3) . . ?
F26D C26 C23 111.1(5) . . ?
F26E C26 C23 113.9(5) . . ?
F26E C26 F26D 106.0(7) . . ?
F26F C26 C23 113.4(6) . . ?
F26F C26 F26D 103.9(7) . . ?
F26F C26 F26E 107.9(8) . . ?
C27F C27A C25 118.2(3) . . ?
C27B C27A C25 122.9(3) . . ?
C27B C27A C27F 118.9(3) . . ?
C27A C27F H27F 119.8 . . ?
C27E C27F C27A 120.5(3) . . ?
C27E C27F H27F 119.8 . . ?
C27F C27E H27E 119.9 . . ?
C27D C27E C27F 120.2(3) . . ?
C27D C27E H27E 119.9 . . ?
C27E C27D H27D 120.1 . . ?
C27E C27D C27C 119.7(3) . . ?
C27C C27D H27D 120.1 . . ?
C27D C27C H27C 119.8 . . ?
C27B C27C C27D 120.3(3) . . ?
C27B C27C H27C 119.8 . . ?
C27A C27B H27B 119.8 . . ?
C27C C27B C27A 120.4(3) . . ?
C27C C27B H27B 119.8 . . ?
N32 C33 C34 111.8(3) . . ?
N32 C33 C36 119.5(3) . . ?
C34 C33 C36 128.7(3) . . ?
C33 C34 H34 127.8 . . ?
C35 C34 C33 104.4(2) . . ?
C35 C34 H34 127.8 . . ?
N31 C35 C34 107.9(2) . . ?
N31 C35 C37A 124.9(2) . . ?
C34 C35 C37A 127.3(2) . . ?
F36C C36 C33 112.4(3) . . ?
F36B C36 C33 112.6(3) . . ?
F36B C36 F36C 106.4(3) . . ?
F36A C36 C33 111.8(3) . . ?
F36A C36 F36C 106.0(2) . . ?
F36A C36 F36B 107.2(3) . . ?
C37F C37A C35 119.0(3) . . ?
C37B C37A C35 122.1(2) . . ?
C37B C37A C37F 119.0(3) . . ?
C37A C37F H37F 119.9 . . ?
C37E C37F C37A 120.1(3) . . ?
C37E C37F H37F 119.9 . . ?
C37F C37E H37E 119.8 . . ?
C37D C37E C37F 120.4(3) . . ?
C37D C37E H37E 119.8 . . ?
C37E C37D H37D 120.0 . . ?
C37E C37D C37C 119.9(3) . . ?
C37C C37D H37D 120.0 . . ?
C37D C37C H37C 119.9 . . ?
C37D C37C C37B 120.2(3) . . ?
C37B C37C H37C 119.9 . . ?
C37A C37B H37B 119.8 . . ?
C37C C37B C37A 120.4(3) . . ?
C37C C37B H37B 119.8 . . ?
N11 B N31 109.8(2) . . ?
N11 B H 108.6 . . ?
N21 B N11 112.0(2) . . ?
N21 B N31 109.1(2) . . ?
N21 B H 108.6 . . ?
N31 B H 108.6 . . ?

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
Tl N12 C13 C14 169.21(19) . . . . ?
Tl N12 C13 C16 -11.9(4) . . . . ?
Tl N22 C23 C24 -179.52(18) . . . . ?
Tl N22 C23 C26 -0.1(4) . . . . ?
Tl N32 C33 C34 178.96(18) . . . . ?
Tl N32 C33 C36 -0.9(4) . . . . ?
N11 N12 C13 C14 -0.3(3) . . . . ?
N11 N12 C13 C16 178.6(3) . . . . ?
N11 C15 C17A C17F 142.6(3) . . . . ?
N11 C15 C17A C17B -40.5(4) . . . . ?
N12 N11 C15 C14 -0.2(3) . . . . ?
N12 N11 C15 C17A -178.1(2) . . . . ?
N12 N11 B N21 52.2(3) . . . . ?
N12 N11 B N31 -69.1(3) . . . . ?
N12 C13 C14 C15 0.2(3) . . . . ?
N12 C13 C16 F16A 93.0(5) . . . . ?
N12 C13 C16 F16B -158.9(5) . . . . ?
N12 C13 C16 F16C -31.3(7) . . . . ?
N12 C13 C16 F16D 157.1(6) . . . . ?
N12 C13 C16 F16F 24.9(5) . . . . ?
N12 C13 C16 F16E -85.5(5) . . . . ?
N21 N22 C23 C24 0.3(3) . . . . ?
N21 N22 C23 C26 179.7(2) . . . . ?
N21 C25 C27A C27F 133.6(3) . . . . ?
N21 C25 C27A C27B -49.0(4) . . . . ?
N22 N21 C25 C24 0.0(3) . . . . ?
N22 N21 C25 C27A -179.6(2) . . . . ?
N22 N21 B N11 -66.4(3) . . . . ?
N22 N21 B N31 55.3(3) . . . . ?
N22 C23 C24 C25 -0.3(3) . . . . ?
N22 C23 C26 F26A 106.0(5) . . . . ?
N22 C23 C26 F26B -136.2(4) . . . . ?
N22 C23 C26 F26C -18.4(5) . . . . ?
N22 C23 C26 F26D 66.7(7) . . . . ?
N22 C23 C26 F26E -173.8(9) . . . . ?
N22 C23 C26 F26F -49.9(8) . . . . ?
N31 N32 C33 C34 0.7(3) . . . . ?
N31 N32 C33 C36 -179.2(2) . . . . ?
N31 C35 C37A C37F 129.7(3) . . . . ?
N31 C35 C37A C37B -50.7(4) . . . . ?
N32 N31 C35 C34 -0.2(3) . . . . ?
N32 N31 C35 C37A -179.4(2) . . . . ?
N32 N31 B N11 59.7(3) . . . . ?
N32 N31 B N21 -63.4(3) . . . . ?
N32 C33 C34 C35 -0.8(3) . . . . ?
N32 C33 C36 F36C -76.2(3) . . . . ?
N32 C33 C36 F36B 44.0(4) . . . . ?
N32 C33 C36 F36A 164.8(3) . . . . ?
C13 C14 C15 N11 0.0(3) . . . . ?
C13 C14 C15 C17A 178.0(3) . . . . ?
C14 C13 C16 F16A -88.2(5) . . . . ?
C14 C13 C16 F16B 19.9(6) . . . . ?
C14 C13 C16 F16C 147.5(7) . . . . ?
C14 C13 C16 F16D -24.2(7) . . . . ?
C14 C13 C16 F16F -156.4(5) . . . . ?
C14 C13 C16 F16E 93.2(5) . . . . ?
C14 C15 C17A C17F -35.0(4) . . . . ?
C14 C15 C17A C17B 141.9(3) . . . . ?
C15 N11 N12 Tl -169.85(16) . . . . ?
C15 N11 N12 C13 0.3(3) . . . . ?
C15 N11 B N21 -125.2(3) . . . . ?
C15 N11 B N31 113.5(3) . . . . ?
C15 C17A C17F C17E 177.6(3) . . . . ?
C15 C17A C17B C17C -179.0(3) . . . . ?
C16 C13 C14 C15 -178.6(3) . . . . ?
C17A C17F C17E C17D 1.6(5) . . . . ?
C17F C17A C17B C17C -2.1(4) . . . . ?
C17F C17E C17D C17C -2.2(5) . . . . ?
C17E C17D C17C C17B 0.7(5) . . . . ?
C17D C17C C17B C17A 1.5(4) . . . . ?
C17B C17A C17F C17E 0.5(4) . . . . ?
C23 C24 C25 N21 0.2(3) . . . . ?
C23 C24 C25 C27A 179.8(3) . . . . ?
C24 C23 C26 F26A -74.7(6) . . . . ?
C24 C23 C26 F26B 43.1(5) . . . . ?
C24 C23 C26 F26C 160.9(4) . . . . ?
C24 C23 C26 F26D -114.0(7) . . . . ?
C24 C23 C26 F26E 5.5(9) . . . . ?
C24 C23 C26 F26F 129.4(8) . . . . ?
C24 C25 C27A C27F -45.9(4) . . . . ?
C24 C25 C27A C27B 131.5(3) . . . . ?
C25 N21 N22 Tl 179.67(16) . . . . ?
C25 N21 N22 C23 -0.2(3) . . . . ?
C25 N21 B N11 126.6(3) . . . . ?
C25 N21 B N31 -111.7(3) . . . . ?
C25 C27A C27F C27E 177.6(3) . . . . ?
C25 C27A C27B C27C -178.1(3) . . . . ?
C26 C23 C24 C25 -179.7(3) . . . . ?
C27A C27F C27E C27D 0.3(4) . . . . ?
C27F C27A C27B C27C -0.6(4) . . . . ?
C27F C27E C27D C27C -0.1(5) . . . . ?
C27E C27D C27C C27B -0.4(5) . . . . ?
C27D C27C C27B C27A 0.8(5) . . . . ?
C27B C27A C27F C27E 0.1(4) . . . . ?
C33 C34 C35 N31 0.6(3) . . . . ?
C33 C34 C35 C37A 179.8(3) . . . . ?
C34 C33 C36 F36C 104.0(4) . . . . ?
C34 C33 C36 F36B -135.9(3) . . . . ?
C34 C33 C36 F36A -15.1(4) . . . . ?
C34 C35 C37A C37F -49.3(4) . . . . ?
C34 C35 C37A C37B 130.3(3) . . . . ?
C35 N31 N32 Tl -178.61(17) . . . . ?
C35 N31 N32 C33 -0.3(3) . . . . ?
C35 N31 B N11 -118.0(3) . . . . ?
C35 N31 B N21 118.9(3) . . . . ?
C35 C37A C37F C37E 179.9(3) . . . . ?
C35 C37A C37B C37C 179.9(3) . . . . ?
C36 C33 C34 C35 179.0(3) . . . . ?
C37A C37F C37E C37D -0.1(4) . . . . ?
C37F C37A C37B C37C -0.5(4) . . . . ?
C37F C37E C37D C37C 0.1(5) . . . . ?
C37E C37D C37C C37B -0.4(5) . . . . ?
C37D C37C C37B C37A 0.6(4) . . . . ?
C37B C37A C37F C37E 0.3(4) . . . . ?
B N11 N12 Tl 12.3(3) . . . . ?
B N11 N12 C13 -177.5(2) . . . . ?
B N11 C15 C14 177.4(2) . . . . ?
B N11 C15 C17A -0.5(4) . . . . ?
B N21 N22 Tl 10.7(3) . . . . ?
B N21 N22 C23 -169.2(2) . . . . ?
B N21 C25 C24 168.2(2) . . . . ?
B N21 C25 C27A -11.4(4) . . . . ?
B N31 N32 Tl 3.3(3) . . . . ?
B N31 N32 C33 -178.4(2) . . . . ?
B N31 C35 C34 177.6(2) . . . . ?
B N31 C35 C37A -1.5(4) . . . . ?

_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_hrd29_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2498964'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2025-10-30 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;
_audit_creation_date             2021-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 B F10 N4 S2 Tl'
_chemical_formula_sum            'C18 H14 B F10 N4 S2 Tl'
_chemical_formula_weight         755.63
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_vrf_PLAT910_hrd29_0m_a          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: these were partially obstructed by hardware
;
_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                   11.4445(4)
_cell_length_b                   14.4529(5)
_cell_length_c                   15.6856(6)
_cell_angle_alpha                88.495(2)
_cell_angle_beta                 74.164(2)
_cell_angle_gamma                67.788(2)
_cell_volume                     2302.17(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      38.08
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.372
_shelx_estimated_absorpt_T_min   0.150
_exptl_absorpt_coefficient_mu    7.294
_exptl_absorpt_correction_T_max  0.3466
_exptl_absorpt_correction_T_min  0.2080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.169
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38141
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.877
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Photon II 7 CPAD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon II 7'
_diffrn_measurement_method       '0.3° ω and φ scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'Photon II 7 CPAD'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'KFF MO-2KC-90'
_diffrn_source_voltage           50.0
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12614
_reflns_number_total             13883
_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       .
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        .
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.503
_refine_diff_density_min         -2.228
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.00076(6)
_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   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         13883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0187P)²+6.8007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0597
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36)
;
_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 0.31237(2) 0.79122(2) 0.74653(2) 0.02061(3) Uani 1 1 d . . . . .
S1 S 0.39697(8) 0.79311(7) 0.98519(5) 0.02696(16) Uani 1 1 d . . . . .
S2 S -0.00322(7) 1.06236(5) 0.76767(5) 0.01880(13) Uani 1 1 d . . . . .
F1 F 0.3290(2) 0.7393(2) 1.05995(16) 0.0459(6) Uani 1 1 d . . . . .
F2 F 0.5328(2) 0.7218(2) 0.99850(18) 0.0528(7) Uani 1 1 d . . . . .
F3 F 0.3821(4) 0.8691(3) 1.05957(16) 0.0716(10) Uani 1 1 d . . . . .
F4 F 0.2574(2) 0.8571(3) 0.9753(2) 0.0794(12) Uani 1 1 d . . . . .
F5 F 0.4106(4) 0.7108(2) 0.91513(18) 0.0636(9) Uani 1 1 d . . . . .
F6 F -0.14354(18) 1.05699(16) 0.80246(14) 0.0295(4) Uani 1 1 d . . . . .
F7 F 0.04504(18) 0.97884(15) 0.83217(13) 0.0284(4) Uani 1 1 d . . . . .
F8 F -0.04763(18) 1.14642(15) 0.84541(13) 0.0285(4) Uani 1 1 d . . . . .
F10 F -0.06101(18) 1.14552(15) 0.70621(14) 0.0284(4) Uani 1 1 d . . . . .
F11 F 0.03118(19) 0.97746(16) 0.69239(14) 0.0301(4) Uani 1 1 d . . . . .
N1 N 0.5181(2) 0.91235(17) 0.77520(15) 0.0150(4) Uani 1 1 d . . . . .
N2 N 0.4447(2) 0.86370(18) 0.82361(16) 0.0178(4) Uani 1 1 d . . . . .
N3 N 0.3650(2) 1.01354(17) 0.68710(15) 0.0136(4) Uani 1 1 d . . . . .
N4 N 0.2620(2) 0.98573(17) 0.72249(15) 0.0150(4) Uani 1 1 d . . . . .
C1 C 0.4738(3) 0.8532(2) 0.90077(18) 0.0191(5) Uani 1 1 d . . . . .
C2 C 0.5647(3) 0.8940(2) 0.90497(19) 0.0225(6) Uani 1 1 d . . . . .
H2 H 0.600366 0.895941 0.952606 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5901(3) 0.9309(2) 0.82291(19) 0.0197(5) Uani 1 1 d . . . . .
H3 H 0.648924 0.964086 0.803084 0.024 Uiso 1 1 calc R U . . .
C4 C 0.1551(3) 1.0676(2) 0.72686(18) 0.0148(5) Uani 1 1 d . . . . .
C5 C 0.1847(3) 1.1495(2) 0.6950(2) 0.0189(5) Uani 1 1 d . . . . .
H5 H 0.125821 1.215675 0.691301 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3206(3) 1.1110(2) 0.67006(18) 0.0169(5) Uani 1 1 d . . . . .
H6 H 0.374142 1.147160 0.645021 0.020 Uiso 1 1 calc R U . . .
C7 C 0.5309(3) 0.8317(2) 0.62627(17) 0.0150(5) Uani 1 1 d . . . . .
C8 C 0.6210(3) 0.7400(2) 0.64195(19) 0.0196(5) Uani 1 1 d . . . . .
H8 H 0.668788 0.739745 0.682948 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6425(3) 0.6494(2) 0.5992(2) 0.0248(6) Uani 1 1 d . . . . .
H9 H 0.704308 0.588537 0.611087 0.030 Uiso 1 1 calc R U . . .
C10 C 0.5733(4) 0.6482(2) 0.5391(2) 0.0270(6) Uani 1 1 d . . . . .
H10 H 0.585553 0.586338 0.511186 0.032 Uiso 1 1 calc R U . . .
C11 C 0.4864(3) 0.7379(2) 0.5201(2) 0.0235(6) Uani 1 1 d . . . . .
H11 H 0.440324 0.737707 0.478145 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4665(3) 0.8284(2) 0.56251(18) 0.0173(5) Uani 1 1 d . . . . .
H12 H 0.408080 0.889304 0.547960 0.021 Uiso 1 1 calc R U . . .
C13 C 0.6161(3) 0.9818(2) 0.62836(18) 0.0157(5) Uani 1 1 d . . . . .
C14 C 0.7092(3) 0.9355(2) 0.54762(19) 0.0184(5) Uani 1 1 d . . . . .
H14 H 0.705611 0.878966 0.520603 0.022 Uiso 1 1 calc R U . . .
C15 C 0.8070(3) 0.9700(2) 0.5058(2) 0.0237(6) Uani 1 1 d . . . . .
H15 H 0.869069 0.936792 0.451060 0.028 Uiso 1 1 calc R U . . .
C16 C 0.8141(3) 1.0526(3) 0.5436(2) 0.0264(7) Uani 1 1 d . . . . .
H16 H 0.881188 1.075904 0.515311 0.032 Uiso 1 1 calc R U . . .
C17 C 0.7228(3) 1.1006(2) 0.6229(2) 0.0261(6) Uani 1 1 d . . . . .
H17 H 0.727112 1.157222 0.649375 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6242(3) 1.0662(2) 0.6642(2) 0.0206(5) Uani 1 1 d . . . . .
H18 H 0.561017 1.100827 0.718077 0.025 Uiso 1 1 calc R U . . .
B1 B 0.5093(3) 0.9353(2) 0.67701(19) 0.0142(5) Uani 1 1 d . . . . .
Tl2 Tl 0.14120(2) 0.44386(2) 0.67438(2) 0.02165(3) Uani 1 1 d . . . . .
S3 S 0.49124(8) 0.41106(6) 0.72319(6) 0.02716(16) Uani 1 1 d . . . . .
S4 S 0.07442(8) 0.66102(5) 0.50545(5) 0.02107(14) Uani 1 1 d . . . . .
F12 F 0.6219(2) 0.33713(18) 0.65532(17) 0.0459(6) Uani 1 1 d . . . . .
F13 F 0.4337(3) 0.32739(19) 0.7256(2) 0.0683(10) Uani 1 1 d . . . . .
F14 F 0.4390(2) 0.4503(2) 0.64008(15) 0.0476(6) Uani 1 1 d . . . . .
F15 F 0.5557(2) 0.49102(19) 0.71237(17) 0.0449(6) Uani 1 1 d . . . . .
F16 F 0.5538(3) 0.3678(2) 0.79966(18) 0.0639(9) Uani 1 1 d . . . . .
F17 F 0.1243(2) 0.62203(16) 0.40321(12) 0.0337(5) Uani 1 1 d . . . . .
F18 F -0.0662(2) 0.7163(2) 0.49282(15) 0.0520(7) Uani 1 1 d . . . . .
F19 F 0.0438(3) 0.56354(19) 0.52583(15) 0.0528(7) Uani 1 1 d . . . . .
F20 F 0.2191(2) 0.5996(2) 0.51016(15) 0.0483(7) Uani 1 1 d . . . . .
F21 F 0.1087(3) 0.75379(18) 0.47716(14) 0.0472(7) Uani 1 1 d . . . . .
N5 N 0.1435(2) 0.59264(18) 0.84772(16) 0.0171(4) Uani 1 1 d . . . . .
N6 N 0.2325(2) 0.52703(18) 0.77858(16) 0.0191(5) Uani 1 1 d . . . . .
N7 N -0.0109(2) 0.69525(18) 0.76029(15) 0.0171(4) Uani 1 1 d . . . . .
N8 N 0.0418(2) 0.63917(18) 0.68059(15) 0.0183(5) Uani 1 1 d . . . . .
C19 C 0.3456(3) 0.4947(2) 0.7999(2) 0.0213(6) Uani 1 1 d . . . . .
C20 C 0.3325(3) 0.5366(3) 0.8819(2) 0.0294(7) Uani 1 1 d . . . . .
H20 H 0.398030 0.525037 0.911762 0.035 Uiso 1 1 calc R U . . .
C21 C 0.2014(3) 0.5991(2) 0.9099(2) 0.0248(6) Uani 1 1 d . . . . .
H21 H 0.158827 0.640291 0.964363 0.030 Uiso 1 1 calc R U . . .
C22 C 0.0183(3) 0.7047(2) 0.61996(18) 0.0168(5) Uani 1 1 d . . . . .
C23 C -0.0493(3) 0.8031(2) 0.65765(19) 0.0210(5) Uani 1 1 d . . . . .
H23 H -0.077365 0.862701 0.628679 0.025 Uiso 1 1 calc R U . . .
C24 C -0.0658(3) 0.7930(2) 0.74731(19) 0.0196(5) Uani 1 1 d . . . . .
H24 H -0.109198 0.846593 0.792869 0.024 Uiso 1 1 calc R U . . .
C25 C -0.0577(3) 0.5519(2) 0.84468(18) 0.0169(5) Uani 1 1 d . . . . .
C26 C 0.0022(3) 0.4565(2) 0.87222(19) 0.0189(5) Uani 1 1 d . . . . .
H26 H 0.073026 0.444622 0.897148 0.023 Uiso 1 1 calc R U . . .
C27 C -0.0393(3) 0.3786(2) 0.8640(2) 0.0237(6) Uani 1 1 d . . . . .
H27 H 0.003477 0.314750 0.882784 0.028 Uiso 1 1 calc R U . . .
C28 C -0.1431(4) 0.3947(3) 0.8283(2) 0.0272(6) Uani 1 1 d . . . . .
H28 H -0.170460 0.341728 0.821106 0.033 Uiso 1 1 calc R U . . .
C29 C -0.2065(4) 0.4893(3) 0.8032(2) 0.0306(7) Uani 1 1 d . . . . .
H29 H -0.279463 0.501557 0.780545 0.037 Uiso 1 1 calc R U . . .
C30 C -0.1638(3) 0.5665(2) 0.8111(2) 0.0245(6) Uani 1 1 d . . . . .
H30 H -0.208015 0.630569 0.793065 0.029 Uiso 1 1 calc R U . . .
C31 C -0.0875(3) 0.7222(2) 0.93468(18) 0.0171(5) Uani 1 1 d . . . . .
C32 C -0.1924(3) 0.7126(2) 0.99987(19) 0.0207(5) Uani 1 1 d . . . . .
H32 H -0.215012 0.656753 0.994103 0.025 Uiso 1 1 calc R U . . .
C33 C -0.2645(3) 0.7828(3) 1.0730(2) 0.0262(6) Uani 1 1 d . . . . .
H33 H -0.334044 0.773550 1.116955 0.031 Uiso 1 1 calc R U . . .
C34 C -0.2351(3) 0.8664(3) 1.0817(2) 0.0306(7) Uani 1 1 d . . . . .
H34 H -0.286013 0.915438 1.130583 0.037 Uiso 1 1 calc R U . . .
C35 C -0.1310(4) 0.8775(3) 1.0187(2) 0.0287(7) Uani 1 1 d . . . . .
H35 H -0.109690 0.934168 1.024245 0.034 Uiso 1 1 calc R U . . .
C36 C -0.0574(3) 0.8050(2) 0.9469(2) 0.0228(6) Uani 1 1 d . . . . .
H36 H 0.015532 0.812362 0.904999 0.027 Uiso 1 1 calc R U . . .
B2 B -0.0056(3) 0.6409(2) 0.8495(2) 0.0160(5) Uani 1 1 d . . . . .


_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 N2 2.668(2) . ?
Tl1 N4 2.686(2) . ?
S1 F1 1.581(2) . ?
S1 F2 1.573(2) . ?
S1 F3 1.554(3) . ?
S1 F4 1.562(3) . ?
S1 F5 1.575(3) . ?
S1 C1 1.779(3) . ?
S2 F6 1.5801(19) . ?
S2 F7 1.588(2) . ?
S2 F8 1.579(2) . ?
S2 F10 1.580(2) . ?
S2 F11 1.585(2) . ?
S2 C4 1.780(3) . ?
N1 N2 1.359(3) . ?
N1 C3 1.351(4) . ?
N1 B1 1.589(4) . ?
N2 C1 1.331(4) . ?
N3 N4 1.359(3) . ?
N3 C6 1.352(3) . ?
N3 B1 1.576(4) . ?
N4 C4 1.329(3) . ?
C1 C2 1.391(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(4) . ?
C7 C12 1.406(4) . ?
C7 B1 1.616(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(4) . ?
C13 C18 1.402(4) . ?
C13 B1 1.616(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(4) . ?
C18 H18 0.9500 . ?
Tl2 N6 2.682(2) . ?
Tl2 N8 2.607(2) . ?
S3 F12 1.579(2) . ?
S3 F13 1.576(3) . ?
S3 F14 1.584(3) . ?
S3 F15 1.573(2) . ?
S3 F16 1.560(3) . ?
S3 C19 1.774(3) . ?
S4 F17 1.587(2) . ?
S4 F18 1.568(2) . ?
S4 F19 1.581(2) . ?
S4 F20 1.577(2) . ?
S4 F21 1.556(2) . ?
S4 C22 1.778(3) . ?
N5 N6 1.354(3) . ?
N5 C21 1.343(4) . ?
N5 B2 1.573(4) . ?
N6 C19 1.333(4) . ?
N7 N8 1.362(3) . ?
N7 C24 1.347(4) . ?
N7 B2 1.591(4) . ?
N8 C22 1.332(4) . ?
C19 C20 1.382(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(4) . ?
C25 C30 1.394(4) . ?
C25 B2 1.621(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.399(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.398(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(4) . ?
C31 C36 1.396(4) . ?
C31 B2 1.615(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(4) . ?
C36 H36 0.9500 . ?

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
N2 Tl1 N4 67.60(7) . . ?
F1 S1 C1 179.76(17) . . ?
F2 S1 F1 87.69(12) . . ?
F2 S1 F5 88.97(19) . . ?
F2 S1 C1 92.21(13) . . ?
F3 S1 F1 88.12(15) . . ?
F3 S1 F2 89.6(2) . . ?
F3 S1 F4 92.2(2) . . ?
F3 S1 F5 175.87(15) . . ?
F3 S1 C1 92.09(15) . . ?
F4 S1 F1 87.84(13) . . ?
F4 S1 F2 175.13(15) . . ?
F4 S1 F5 89.0(2) . . ?
F4 S1 C1 92.26(13) . . ?
F5 S1 F1 87.96(15) . . ?
F5 S1 C1 91.82(14) . . ?
F6 S2 F7 87.83(11) . . ?
F6 S2 F10 88.26(11) . . ?
F6 S2 F11 87.41(11) . . ?
F6 S2 C4 179.12(13) . . ?
F7 S2 C4 92.50(12) . . ?
F8 S2 F6 88.41(11) . . ?
F8 S2 F7 89.79(12) . . ?
F8 S2 F10 89.83(12) . . ?
F8 S2 F11 175.82(11) . . ?
F8 S2 C4 92.42(12) . . ?
F10 S2 F7 176.08(11) . . ?
F10 S2 F11 90.17(12) . . ?
F10 S2 C4 91.42(12) . . ?
F11 S2 F7 89.92(12) . . ?
F11 S2 C4 91.77(11) . . ?
N2 N1 B1 118.5(2) . . ?
C3 N1 N2 109.9(2) . . ?
C3 N1 B1 131.6(2) . . ?
N1 N2 Tl1 119.59(17) . . ?
C1 N2 Tl1 134.62(19) . . ?
C1 N2 N1 105.1(2) . . ?
N4 N3 B1 119.0(2) . . ?
C6 N3 N4 110.2(2) . . ?
C6 N3 B1 130.7(2) . . ?
N3 N4 Tl1 118.58(16) . . ?
C4 N4 Tl1 135.71(18) . . ?
C4 N4 N3 105.2(2) . . ?
N2 C1 S1 119.9(2) . . ?
N2 C1 C2 112.9(3) . . ?
C2 C1 S1 127.2(2) . . ?
C1 C2 H2 128.6 . . ?
C3 C2 C1 102.9(3) . . ?
C3 C2 H2 128.6 . . ?
N1 C3 C2 109.2(3) . . ?
N1 C3 H3 125.4 . . ?
C2 C3 H3 125.4 . . ?
N4 C4 S2 119.6(2) . . ?
N4 C4 C5 112.7(2) . . ?
C5 C4 S2 127.7(2) . . ?
C4 C5 H5 128.5 . . ?
C6 C5 C4 103.0(2) . . ?
C6 C5 H5 128.5 . . ?
N3 C6 C5 108.9(2) . . ?
N3 C6 H6 125.5 . . ?
C5 C6 H6 125.5 . . ?
C8 C7 C12 116.8(3) . . ?
C8 C7 B1 120.4(2) . . ?
C12 C7 B1 122.8(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.6(3) . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C18 116.6(3) . . ?
C14 C13 B1 120.0(2) . . ?
C18 C13 B1 123.3(2) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.1 . . ?
C17 C18 C13 121.8(3) . . ?
C17 C18 H18 119.1 . . ?
N1 B1 C7 107.3(2) . . ?
N1 B1 C13 109.9(2) . . ?
N3 B1 N1 106.1(2) . . ?
N3 B1 C7 109.4(2) . . ?
N3 B1 C13 110.7(2) . . ?
C7 B1 C13 113.1(2) . . ?
N8 Tl2 N6 68.12(8) . . ?
F12 S3 F14 87.42(14) . . ?
F12 S3 C19 179.31(16) . . ?
F13 S3 F12 87.94(14) . . ?
F13 S3 F14 88.63(19) . . ?
F13 S3 C19 92.66(14) . . ?
F14 S3 C19 92.93(14) . . ?
F15 S3 F12 87.85(14) . . ?
F15 S3 F13 175.12(16) . . ?
F15 S3 F14 88.70(16) . . ?
F15 S3 C19 91.56(14) . . ?
F16 S3 F12 88.03(15) . . ?
F16 S3 F13 92.1(2) . . ?
F16 S3 F14 175.37(14) . . ?
F16 S3 F15 90.27(18) . . ?
F16 S3 C19 91.61(15) . . ?
F17 S4 C22 179.93(14) . . ?
F18 S4 F17 87.55(12) . . ?
F18 S4 F19 89.56(18) . . ?
F18 S4 F20 174.89(13) . . ?
F18 S4 C22 92.38(13) . . ?
F19 S4 F17 87.51(12) . . ?
F19 S4 C22 92.47(13) . . ?
F20 S4 F17 87.57(12) . . ?
F20 S4 F19 88.72(17) . . ?
F20 S4 C22 92.50(13) . . ?
F21 S4 F17 87.78(12) . . ?
F21 S4 F18 90.28(17) . . ?
F21 S4 F19 175.29(12) . . ?
F21 S4 F20 91.04(17) . . ?
F21 S4 C22 92.24(13) . . ?
N6 N5 B2 119.7(2) . . ?
C21 N5 N6 110.1(2) . . ?
C21 N5 B2 129.9(2) . . ?
N5 N6 Tl2 117.75(17) . . ?
C19 N6 Tl2 132.29(19) . . ?
C19 N6 N5 105.1(2) . . ?
N8 N7 B2 119.5(2) . . ?
C24 N7 N8 109.6(2) . . ?
C24 N7 B2 130.8(2) . . ?
N7 N8 Tl2 120.35(17) . . ?
C22 N8 Tl2 134.02(18) . . ?
C22 N8 N7 105.4(2) . . ?
N6 C19 S3 119.5(2) . . ?
N6 C19 C20 112.5(3) . . ?
C20 C19 S3 127.9(2) . . ?
C19 C20 H20 128.4 . . ?
C21 C20 C19 103.2(3) . . ?
C21 C20 H20 128.4 . . ?
N5 C21 C20 109.1(3) . . ?
N5 C21 H21 125.5 . . ?
C20 C21 H21 125.5 . . ?
N8 C22 S4 119.5(2) . . ?
N8 C22 C23 112.5(2) . . ?
C23 C22 S4 128.0(2) . . ?
C22 C23 H23 128.4 . . ?
C24 C23 C22 103.1(2) . . ?
C24 C23 H23 128.4 . . ?
N7 C24 C23 109.4(2) . . ?
N7 C24 H24 125.3 . . ?
C23 C24 H24 125.3 . . ?
C26 C25 B2 122.1(3) . . ?
C30 C25 C26 116.9(3) . . ?
C30 C25 B2 120.9(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 121.6(3) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 B2 121.3(3) . . ?
C36 C31 C32 116.8(3) . . ?
C36 C31 B2 121.9(3) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.8(3) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(3) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 122.1(3) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
N5 B2 N7 106.6(2) . . ?
N5 B2 C25 108.7(2) . . ?
N5 B2 C31 109.5(2) . . ?
N7 B2 C25 106.7(2) . . ?
N7 B2 C31 109.9(2) . . ?
C31 B2 C25 115.0(2) . . ?

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
Tl1 N2 C1 S1 -10.5(4) . . . . ?
Tl1 N2 C1 C2 170.1(2) . . . . ?
Tl1 N4 C4 S2 7.6(4) . . . . ?
Tl1 N4 C4 C5 -170.93(19) . . . . ?
S1 C1 C2 C3 -179.5(2) . . . . ?
S2 C4 C5 C6 -178.2(2) . . . . ?
F2 S1 C1 N2 130.0(3) . . . . ?
F2 S1 C1 C2 -50.7(3) . . . . ?
F3 S1 C1 N2 -140.4(3) . . . . ?
F3 S1 C1 C2 38.9(3) . . . . ?
F4 S1 C1 N2 -48.1(3) . . . . ?
F4 S1 C1 C2 131.3(3) . . . . ?
F5 S1 C1 N2 41.0(3) . . . . ?
F5 S1 C1 C2 -139.7(3) . . . . ?
F7 S2 C4 N4 30.9(2) . . . . ?
F7 S2 C4 C5 -150.9(3) . . . . ?
F8 S2 C4 N4 120.8(2) . . . . ?
F8 S2 C4 C5 -61.0(3) . . . . ?
F10 S2 C4 N4 -149.3(2) . . . . ?
F10 S2 C4 C5 28.9(3) . . . . ?
F11 S2 C4 N4 -59.1(2) . . . . ?
F11 S2 C4 C5 119.1(3) . . . . ?
N1 N2 C1 S1 179.6(2) . . . . ?
N1 N2 C1 C2 0.2(3) . . . . ?
N2 N1 C3 C2 0.0(3) . . . . ?
N2 N1 B1 N3 66.7(3) . . . . ?
N2 N1 B1 C7 -50.2(3) . . . . ?
N2 N1 B1 C13 -173.6(2) . . . . ?
N2 C1 C2 C3 -0.1(4) . . . . ?
N3 N4 C4 S2 178.54(18) . . . . ?
N3 N4 C4 C5 0.1(3) . . . . ?
N4 N3 C6 C5 0.3(3) . . . . ?
N4 N3 B1 N1 -64.2(3) . . . . ?
N4 N3 B1 C7 51.3(3) . . . . ?
N4 N3 B1 C13 176.6(2) . . . . ?
N4 C4 C5 C6 0.1(3) . . . . ?
C1 C2 C3 N1 0.1(3) . . . . ?
C3 N1 N2 Tl1 -171.88(18) . . . . ?
C3 N1 N2 C1 -0.1(3) . . . . ?
C3 N1 B1 N3 -114.8(3) . . . . ?
C3 N1 B1 C7 128.3(3) . . . . ?
C3 N1 B1 C13 4.9(4) . . . . ?
C4 C5 C6 N3 -0.2(3) . . . . ?
C6 N3 N4 Tl1 172.64(17) . . . . ?
C6 N3 N4 C4 -0.2(3) . . . . ?
C6 N3 B1 N1 112.0(3) . . . . ?
C6 N3 B1 C7 -132.5(3) . . . . ?
C6 N3 B1 C13 -7.2(4) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C8 C7 C12 C11 3.1(4) . . . . ?
C8 C7 B1 N1 -37.2(3) . . . . ?
C8 C7 B1 N3 -151.9(2) . . . . ?
C8 C7 B1 C13 84.2(3) . . . . ?
C8 C9 C10 C11 2.1(5) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
C10 C11 C12 C7 -1.3(5) . . . . ?
C12 C7 C8 C9 -2.4(4) . . . . ?
C12 C7 B1 N1 145.6(2) . . . . ?
C12 C7 B1 N3 30.9(3) . . . . ?
C12 C7 B1 C13 -93.0(3) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C13 C18 C17 -1.9(4) . . . . ?
C14 C13 B1 N1 123.7(3) . . . . ?
C14 C13 B1 N3 -119.4(3) . . . . ?
C14 C13 B1 C7 3.8(3) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C16 C17 C18 C13 1.3(5) . . . . ?
C18 C13 C14 C15 1.4(4) . . . . ?
C18 C13 B1 N1 -54.2(3) . . . . ?
C18 C13 B1 N3 62.6(3) . . . . ?
C18 C13 B1 C7 -174.1(2) . . . . ?
B1 N1 N2 Tl1 6.9(3) . . . . ?
B1 N1 N2 C1 178.7(2) . . . . ?
B1 N1 C3 C2 -178.6(3) . . . . ?
B1 N3 N4 Tl1 -10.4(3) . . . . ?
B1 N3 N4 C4 176.7(2) . . . . ?
B1 N3 C6 C5 -176.2(3) . . . . ?
B1 C7 C8 C9 -179.8(3) . . . . ?
B1 C7 C12 C11 -179.6(3) . . . . ?
B1 C13 C14 C15 -176.7(3) . . . . ?
B1 C13 C18 C17 176.1(3) . . . . ?
Tl2 N6 C19 S3 29.5(4) . . . . ?
Tl2 N6 C19 C20 -152.9(2) . . . . ?
Tl2 N8 C22 S4 -6.7(4) . . . . ?
Tl2 N8 C22 C23 173.9(2) . . . . ?
S3 C19 C20 C21 176.7(3) . . . . ?
S4 C22 C23 C24 -179.3(2) . . . . ?
F13 S3 C19 N6 -62.0(3) . . . . ?
F13 S3 C19 C20 120.7(3) . . . . ?
F14 S3 C19 N6 26.8(3) . . . . ?
F14 S3 C19 C20 -150.5(3) . . . . ?
F15 S3 C19 N6 115.5(3) . . . . ?
F15 S3 C19 C20 -61.7(3) . . . . ?
F16 S3 C19 N6 -154.2(3) . . . . ?
F16 S3 C19 C20 28.6(3) . . . . ?
F18 S4 C22 N8 126.7(3) . . . . ?
F18 S4 C22 C23 -54.0(3) . . . . ?
F19 S4 C22 N8 37.0(3) . . . . ?
F19 S4 C22 C23 -143.7(3) . . . . ?
F20 S4 C22 N8 -51.8(3) . . . . ?
F20 S4 C22 C23 127.5(3) . . . . ?
F21 S4 C22 N8 -143.0(3) . . . . ?
F21 S4 C22 C23 36.3(3) . . . . ?
N5 N6 C19 S3 -176.8(2) . . . . ?
N5 N6 C19 C20 0.8(4) . . . . ?
N6 N5 C21 C20 0.1(4) . . . . ?
N6 N5 B2 N7 -56.8(3) . . . . ?
N6 N5 B2 C25 57.9(3) . . . . ?
N6 N5 B2 C31 -175.6(2) . . . . ?
N6 C19 C20 C21 -0.8(4) . . . . ?
N7 N8 C22 S4 179.1(2) . . . . ?
N7 N8 C22 C23 -0.3(3) . . . . ?
N8 N7 C24 C23 -0.4(3) . . . . ?
N8 N7 B2 N5 67.4(3) . . . . ?
N8 N7 B2 C25 -48.6(3) . . . . ?
N8 N7 B2 C31 -174.0(2) . . . . ?
N8 C22 C23 C24 0.1(4) . . . . ?
C19 C20 C21 N5 0.4(4) . . . . ?
C21 N5 N6 Tl2 157.7(2) . . . . ?
C21 N5 N6 C19 -0.6(3) . . . . ?
C21 N5 B2 N7 129.4(3) . . . . ?
C21 N5 B2 C25 -115.9(3) . . . . ?
C21 N5 B2 C31 10.6(4) . . . . ?
C22 C23 C24 N7 0.2(3) . . . . ?
C24 N7 N8 Tl2 -174.75(19) . . . . ?
C24 N7 N8 C22 0.4(3) . . . . ?
C24 N7 B2 N5 -115.7(3) . . . . ?
C24 N7 B2 C25 128.2(3) . . . . ?
C24 N7 B2 C31 2.8(4) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
C26 C25 C30 C29 -1.4(5) . . . . ?
C26 C25 B2 N5 24.0(3) . . . . ?
C26 C25 B2 N7 138.7(3) . . . . ?
C26 C25 B2 C31 -99.1(3) . . . . ?
C26 C27 C28 C29 -1.6(5) . . . . ?
C27 C28 C29 C30 2.1(5) . . . . ?
C28 C29 C30 C25 -0.5(5) . . . . ?
C30 C25 C26 C27 1.9(4) . . . . ?
C30 C25 B2 N5 -154.8(3) . . . . ?
C30 C25 B2 N7 -40.1(3) . . . . ?
C30 C25 B2 C31 82.1(3) . . . . ?
C31 C32 C33 C34 1.5(5) . . . . ?
C32 C31 C36 C35 -2.4(4) . . . . ?
C32 C31 B2 N5 -120.8(3) . . . . ?
C32 C31 B2 N7 122.5(3) . . . . ?
C32 C31 B2 C25 2.0(4) . . . . ?
C32 C33 C34 C35 -2.0(5) . . . . ?
C33 C34 C35 C36 0.4(5) . . . . ?
C34 C35 C36 C31 1.9(5) . . . . ?
C36 C31 C32 C33 0.7(4) . . . . ?
C36 C31 B2 N5 59.2(3) . . . . ?
C36 C31 B2 N7 -57.5(3) . . . . ?
C36 C31 B2 C25 -178.0(3) . . . . ?
B2 N5 N6 Tl2 -17.3(3) . . . . ?
B2 N5 N6 C19 -175.5(2) . . . . ?
B2 N5 C21 C20 174.4(3) . . . . ?
B2 N7 N8 Tl2 2.7(3) . . . . ?
B2 N7 N8 C22 177.9(2) . . . . ?
B2 N7 C24 C23 -177.5(3) . . . . ?
B2 C25 C26 C27 -176.9(3) . . . . ?
B2 C25 C30 C29 177.4(3) . . . . ?
B2 C31 C32 C33 -179.3(3) . . . . ?
B2 C31 C36 C35 177.6(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_dia17a_b
_database_code_depnum_ccdc_archive 'CCDC 2498967'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2025-10-30 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;
_audit_creation_date             2022-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 Ag B F10 N4 S2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C20.50 H19 Ag B Cl F10 N4 S2'
_chemical_formula_weight         729.65
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.1677(12)
_cell_length_b                   19.4767(12)
_cell_length_c                   13.7339(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.5740(10)
_cell_angle_gamma                90
_cell_volume                     5359.2(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    99.98
_cell_measurement_theta_max      31.01
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.779
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.5647
_exptl_absorpt_correction_T_min  0.5284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0440 before and 0.0340 after correction.
The Ratio of minimum to maximum transmission is 0.9357.
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    1.809
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61774
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.053
_diffrn_reflns_theta_min         1.458
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14710
_reflns_number_total             16075
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.740
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         16075
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+5.6007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0655
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S3-F14A \\sim S3-F13 \\sim S3-F13A \\sim S3-F12 \\sim S3-F12A \\sim S3-F15
\\sim S3-F15A \\sim S3-F14
 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
F13 \\sim F14A \\sim F14 \\sim F15A \\sim F15 \\sim F12A \\sim F12 \\sim F13A:
within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.005 within
1.7A
4. Others
 Sof(F12A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(1)
 Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38)
;
_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
Ag1 Ag 0.63302(2) 0.32244(2) 0.17516(2) 0.01567(3) Uani 1 1 d . . . . .
S1 S 0.78901(2) 0.21177(2) 0.12308(3) 0.01747(7) Uani 1 1 d . . . . .
S2 S 0.48329(2) 0.19779(2) 0.07663(3) 0.01904(8) Uani 1 1 d . . . . .
F1 F 0.81741(6) 0.15264(6) 0.19537(9) 0.0288(2) Uani 1 1 d . . . . .
F2 F 0.78228(6) 0.15692(6) 0.03812(8) 0.0294(2) Uani 1 1 d . . . . .
F3 F 0.86332(5) 0.22705(6) 0.10319(9) 0.0297(2) Uani 1 1 d . . . . .
F4 F 0.79758(6) 0.26257(6) 0.21441(8) 0.0266(2) Uani 1 1 d . . . . .
F5 F 0.71691(5) 0.19238(6) 0.14919(9) 0.0261(2) Uani 1 1 d . . . . .
F6 F 0.46157(6) 0.13512(6) 0.13898(9) 0.0308(3) Uani 1 1 d . . . . .
F7 F 0.55696(6) 0.18546(7) 0.12428(11) 0.0413(3) Uani 1 1 d . . . . .
F8 F 0.47051(8) 0.24586(7) 0.16528(9) 0.0408(3) Uani 1 1 d . . . . .
F9 F 0.40793(5) 0.20473(7) 0.03288(10) 0.0357(3) Uani 1 1 d . . . . .
F10 F 0.49439(8) 0.14479(6) -0.00729(10) 0.0395(3) Uani 1 1 d . . . . .
N1 N 0.69199(6) 0.35780(7) -0.01874(9) 0.0137(2) Uani 1 1 d . . . . .
N2 N 0.70476(6) 0.31434(7) 0.05861(9) 0.0144(2) Uani 1 1 d . . . . .
N3 N 0.56575(6) 0.35317(7) -0.03499(9) 0.0142(2) Uani 1 1 d . . . . .
N4 N 0.55984(7) 0.30619(7) 0.03702(10) 0.0156(2) Uani 1 1 d . . . . .
C1 C 0.75812(7) 0.27835(8) 0.04124(11) 0.0145(3) Uani 1 1 d . . . . .
C2 C 0.78210(8) 0.29782(8) -0.04595(12) 0.0181(3) Uani 1 1 d . . . . .
H2 H 0.819563 0.280331 -0.074032 0.022 Uiso 1 1 calc R U . . .
C3 C 0.73815(8) 0.34873(8) -0.08159(12) 0.0167(3) Uani 1 1 d . . . . .
H3 H 0.740069 0.373435 -0.140846 0.020 Uiso 1 1 calc R U . . .
C4 C 0.50682(8) 0.26841(8) 0.00541(11) 0.0156(3) Uani 1 1 d . . . . .
C5 C 0.47666(8) 0.28966(9) -0.08585(12) 0.0183(3) Uani 1 1 d . . . . .
H5 H 0.438314 0.271180 -0.123421 0.022 Uiso 1 1 calc R U . . .
C6 C 0.51602(8) 0.34418(8) -0.10856(12) 0.0170(3) Uani 1 1 d . . . . .
H6 H 0.509198 0.371019 -0.166607 0.020 Uiso 1 1 calc R U . . .
C7 C 0.62808(8) 0.44496(8) 0.07960(11) 0.0147(3) Uani 1 1 d . . . . .
C8 C 0.56874(8) 0.45992(8) 0.12000(12) 0.0185(3) Uani 1 1 d . . . . .
H8 H 0.527444 0.444524 0.086997 0.022 Uiso 1 1 calc R U . . .
C9 C 0.56876(9) 0.49670(9) 0.20707(13) 0.0220(3) Uani 1 1 d . . . . .
H9 H 0.527934 0.505742 0.232985 0.026 Uiso 1 1 calc R U . . .
C10 C 0.62870(9) 0.52012(9) 0.25589(13) 0.0219(3) Uani 1 1 d . . . . .
H10 H 0.629030 0.544939 0.315492 0.026 Uiso 1 1 calc R U . . .
C11 C 0.68822(9) 0.50703(9) 0.21700(13) 0.0208(3) Uani 1 1 d . . . . .
H11 H 0.729230 0.523480 0.249611 0.025 Uiso 1 1 calc R U . . .
C12 C 0.68768(8) 0.46988(8) 0.13047(12) 0.0174(3) Uani 1 1 d . . . . .
H12 H 0.728710 0.461099 0.105016 0.021 Uiso 1 1 calc R U . . .
C13 C 0.62272(8) 0.45524(8) -0.11838(12) 0.0162(3) Uani 1 1 d . . . . .
C14 C 0.61742(8) 0.52645(9) -0.10748(13) 0.0204(3) Uani 1 1 d . . . . .
H14 H 0.617492 0.545145 -0.043583 0.025 Uiso 1 1 calc R U . . .
C15 C 0.61203(9) 0.57078(9) -0.18808(15) 0.0257(4) Uani 1 1 d . . . . .
H15 H 0.608347 0.618870 -0.178449 0.031 Uiso 1 1 calc R U . . .
C16 C 0.61204(9) 0.54476(11) -0.28187(15) 0.0287(4) Uani 1 1 d . . . . .
H16 H 0.608603 0.574860 -0.336651 0.034 Uiso 1 1 calc R U . . .
C17 C 0.61712(9) 0.47429(10) -0.29540(13) 0.0255(4) Uani 1 1 d . . . . .
H17 H 0.617049 0.456057 -0.359575 0.031 Uiso 1 1 calc R U . . .
C18 C 0.62233(8) 0.43042(9) -0.21470(12) 0.0201(3) Uani 1 1 d . . . . .
H18 H 0.625706 0.382374 -0.225010 0.024 Uiso 1 1 calc R U . . .
C19 C 0.66915(11) 0.33576(11) 0.33672(13) 0.0296(4) Uani 1 1 d . . . . .
H19A H 0.699682 0.299875 0.366817 0.036 Uiso 1 1 calc R U . . .
H19B H 0.682463 0.382797 0.358160 0.036 Uiso 1 1 calc R U . . .
C20 C 0.60385(12) 0.32156(14) 0.33021(15) 0.0399(5) Uani 1 1 d . . . . .
H20A H 0.574408 0.359317 0.347295 0.048 Uiso 1 1 calc R U . . .
H20B H 0.591630 0.276376 0.355954 0.048 Uiso 1 1 calc R U . . .
B1 B 0.62714(8) 0.40503(9) -0.02378(12) 0.0139(3) Uani 1 1 d . . . . .
Ag2 Ag 0.89146(2) 0.62591(2) 0.26454(2) 0.01486(3) Uani 1 1 d . . . . .
S3 S 0.89367(2) 0.43616(2) 0.37152(3) 0.02083(8) Uani 1 1 d D . . . .
S4 S 0.71723(2) 0.72183(2) 0.25243(3) 0.01602(7) Uani 1 1 d . . . . .
F11 F 0.90033(6) 0.42053(6) 0.48529(8) 0.0322(3) Uani 1 1 d . . . . .
F16 F 0.69414(6) 0.76174(6) 0.34335(8) 0.0269(2) Uani 1 1 d . . . . .
F17 F 0.65063(5) 0.67868(5) 0.24888(8) 0.0221(2) Uani 1 1 d . . . . .
F18 F 0.75386(6) 0.66894(6) 0.32714(7) 0.0283(2) Uani 1 1 d . . . . .
F19 F 0.78168(5) 0.76904(6) 0.26235(9) 0.0290(2) Uani 1 1 d . . . . .
F20 F 0.67812(5) 0.77818(5) 0.18401(8) 0.0220(2) Uani 1 1 d . . . . .
N5 N 0.87323(6) 0.50993(7) 0.10925(10) 0.0149(2) Uani 1 1 d . . . . .
N6 N 0.87899(7) 0.51582(7) 0.20843(10) 0.0159(2) Uani 1 1 d . . . . .
N7 N 0.80371(6) 0.61733(7) 0.06491(9) 0.0129(2) Uani 1 1 d . . . . .
N8 N 0.79947(6) 0.64360(7) 0.15581(9) 0.0135(2) Uani 1 1 d . . . . .
C21 C 0.88663(8) 0.45206(8) 0.24277(12) 0.0171(3) Uani 1 1 d . . . . .
C22 C 0.88715(9) 0.40382(8) 0.16787(14) 0.0223(3) Uani 1 1 d . . . . .
H22 H 0.892124 0.355426 0.173338 0.027 Uiso 1 1 calc R U . . .
C23 C 0.87871(8) 0.44327(8) 0.08384(13) 0.0194(3) Uani 1 1 d . . . . .
H23 H 0.877032 0.426334 0.018735 0.023 Uiso 1 1 calc R U . . .
C24 C 0.74216(8) 0.67805(8) 0.14882(11) 0.0139(3) Uani 1 1 d . . . . .
C25 C 0.70819(8) 0.67544(9) 0.05462(12) 0.0187(3) Uani 1 1 d . . . . .
H25 H 0.666576 0.695729 0.031153 0.022 Uiso 1 1 calc R U . . .
C26 C 0.74969(8) 0.63620(9) 0.00364(11) 0.0172(3) Uani 1 1 d . . . . .
H26 H 0.741497 0.624394 -0.063777 0.021 Uiso 1 1 calc R U . . .
C27 C 0.93303(7) 0.62408(8) 0.07974(11) 0.0140(3) Uani 1 1 d . . . . .
C28 C 0.99545(8) 0.59479(9) 0.11036(12) 0.0182(3) Uani 1 1 d . . . . .
H28 H 0.999802 0.546218 0.110842 0.022 Uiso 1 1 calc R U . . .
C29 C 1.05132(8) 0.63501(10) 0.14013(13) 0.0222(3) Uani 1 1 d . . . . .
H29 H 1.092956 0.613802 0.160976 0.027 Uiso 1 1 calc R U . . .
C30 C 1.04602(9) 0.70596(10) 0.13926(13) 0.0232(3) Uani 1 1 d . . . . .
H30 H 1.083809 0.733525 0.160338 0.028 Uiso 1 1 calc R U . . .
C31 C 0.98526(9) 0.73653(9) 0.10746(13) 0.0225(3) Uani 1 1 d . . . . .
H31 H 0.981567 0.785146 0.105621 0.027 Uiso 1 1 calc R U . . .
C32 C 0.92969(8) 0.69598(8) 0.07823(12) 0.0173(3) Uani 1 1 d . . . . .
H32 H 0.888388 0.717607 0.056680 0.021 Uiso 1 1 calc R U . . .
C33 C 0.86332(8) 0.55585(8) -0.07087(11) 0.0153(3) Uani 1 1 d . . . . .
C34 C 0.91221(8) 0.57551(9) -0.12990(12) 0.0193(3) Uani 1 1 d . . . . .
H34 H 0.948955 0.602324 -0.102137 0.023 Uiso 1 1 calc R U . . .
C35 C 0.90842(9) 0.55680(10) -0.22836(13) 0.0246(3) Uani 1 1 d . . . . .
H35 H 0.942624 0.570454 -0.266426 0.030 Uiso 1 1 calc R U . . .
C36 C 0.85501(10) 0.51840(9) -0.27090(13) 0.0244(3) Uani 1 1 d . . . . .
H36 H 0.852585 0.505421 -0.337894 0.029 Uiso 1 1 calc R U . . .
C37 C 0.80496(9) 0.49898(9) -0.21489(12) 0.0213(3) Uani 1 1 d . . . . .
H37 H 0.767664 0.473441 -0.243809 0.026 Uiso 1 1 calc R U . . .
C38 C 0.80965(8) 0.51706(8) -0.11626(12) 0.0181(3) Uani 1 1 d . . . . .
H38 H 0.775522 0.502750 -0.078472 0.022 Uiso 1 1 calc R U . . .
C39 C 0.97577(11) 0.65850(13) 0.37929(16) 0.0373(5) Uani 1 1 d . . . . .
H39A H 0.973944 0.640637 0.446419 0.045 Uiso 1 1 calc R U . . .
H39B H 1.021245 0.657892 0.358757 0.045 Uiso 1 1 calc R U . . .
C40 C 0.93861(11) 0.71472(11) 0.35433(15) 0.0339(4) Uani 1 1 d . . . . .
H40A H 0.959961 0.750695 0.317635 0.041 Uiso 1 1 calc R U . . .
H40B H 0.912671 0.733443 0.405278 0.041 Uiso 1 1 calc R U . . .
B2 B 0.86897(8) 0.57703(9) 0.04342(12) 0.0136(3) Uani 1 1 d . . . . .
F12 F 0.96237(19) 0.3971(3) 0.3721(3) 0.0546(10) Uani 0.492(4) 1 d D U P A 1
F13 F 0.9355(3) 0.50335(19) 0.3992(3) 0.0497(10) Uani 0.492(4) 1 d D U P A 1
F14 F 0.8294(2) 0.4757(3) 0.3873(3) 0.0530(10) Uani 0.492(4) 1 d D U P A 1
F15 F 0.8561(3) 0.3666(2) 0.3581(3) 0.0593(11) Uani 0.492(4) 1 d D U P A 1
F12A F 0.9320(3) 0.3682(2) 0.3543(3) 0.0630(11) Uani 0.508(4) 1 d D U P A 2
F13A F 0.96086(17) 0.4762(3) 0.3859(3) 0.0492(9) Uani 0.508(4) 1 d D U P A 2
F14A F 0.8559(3) 0.5038(2) 0.3890(3) 0.0506(10) Uani 0.508(4) 1 d D U P A 2
F15A F 0.8253(2) 0.3970(3) 0.3582(3) 0.0649(12) Uani 0.508(4) 1 d D U P A 2
Cl1 Cl 0.83971(4) 0.63547(4) 0.53235(5) 0.0618(2) Uani 1 1 d . . . . .
Cl2 Cl 0.72429(4) 0.54582(5) 0.50693(5) 0.0601(2) Uani 1 1 d . . . . .
C41 C 0.75787(15) 0.62118(14) 0.56101(17) 0.0484(7) Uani 1 1 d . . . . .
H41A H 0.758326 0.618004 0.633029 0.058 Uiso 1 1 calc R U . . .
H41B H 0.729297 0.660567 0.537796 0.058 Uiso 1 1 calc R U . . .


_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
Ag1 N2 2.2828(13) . ?
Ag1 N4 2.2883(13) . ?
Ag1 C19 2.2697(18) . ?
Ag1 C20 2.2733(19) . ?
S1 F1 1.5842(11) . ?
S1 F2 1.5763(12) . ?
S1 F3 1.5820(11) . ?
S1 F4 1.5913(11) . ?
S1 F5 1.5827(11) . ?
S1 C1 1.7813(16) . ?
S2 F6 1.5815(11) . ?
S2 F7 1.5718(12) . ?
S2 F8 1.5802(13) . ?
S2 F9 1.5749(12) . ?
S2 F10 1.5821(13) . ?
S2 C4 1.7832(16) . ?
N1 N2 1.3597(17) . ?
N1 C3 1.3517(19) . ?
N1 B1 1.594(2) . ?
N2 C1 1.3285(19) . ?
N3 N4 1.3625(18) . ?
N3 C6 1.3510(19) . ?
N3 B1 1.592(2) . ?
N4 C4 1.329(2) . ?
C1 C2 1.394(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(2) . ?
C7 C12 1.406(2) . ?
C7 B1 1.617(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(2) . ?
C13 C18 1.408(2) . ?
C13 B1 1.620(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(2) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.339(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
Ag2 N6 2.2827(13) . ?
Ag2 N8 2.2707(13) . ?
Ag2 C39 2.2724(19) . ?
Ag2 C40 2.2689(19) . ?
S3 F11 1.5824(12) . ?
S3 C21 1.7846(17) . ?
S3 F12 1.580(3) . ?
S3 F13 1.580(3) . ?
S3 F14 1.545(3) . ?
S3 F15 1.553(3) . ?
S3 F12A 1.564(3) . ?
S3 F13A 1.557(3) . ?
S3 F14A 1.555(3) . ?
S3 F15A 1.567(3) . ?
S4 F16 1.5853(10) . ?
S4 F17 1.5803(11) . ?
S4 F18 1.5766(11) . ?
S4 F19 1.5853(11) . ?
S4 F20 1.5938(11) . ?
S4 C24 1.7800(15) . ?
N5 N6 1.3587(18) . ?
N5 C23 1.352(2) . ?
N5 B2 1.586(2) . ?
N6 C21 1.331(2) . ?
N7 N8 1.3608(17) . ?
N7 C26 1.3492(19) . ?
N7 B2 1.589(2) . ?
N8 C24 1.3305(19) . ?
C21 C22 1.394(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(2) . ?
C27 C32 1.402(2) . ?
C27 B2 1.616(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(2) . ?
C33 C38 1.406(2) . ?
C33 B2 1.614(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(2) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.349(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
Cl1 C41 1.762(3) . ?
Cl2 C41 1.746(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

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
N2 Ag1 N4 79.01(5) . . ?
C19 Ag1 N2 122.35(6) . . ?
C19 Ag1 N4 158.55(6) . . ?
C19 Ag1 C20 34.28(8) . . ?
C20 Ag1 N2 155.38(7) . . ?
C20 Ag1 N4 124.34(7) . . ?
F1 S1 F4 87.66(6) . . ?
F1 S1 C1 179.25(7) . . ?
F2 S1 F1 88.03(6) . . ?
F2 S1 F3 90.15(7) . . ?
F2 S1 F4 175.67(6) . . ?
F2 S1 F5 90.14(7) . . ?
F2 S1 C1 91.84(7) . . ?
F3 S1 F1 87.89(6) . . ?
F3 S1 F4 89.98(7) . . ?
F3 S1 F5 175.58(6) . . ?
F3 S1 C1 91.37(7) . . ?
F4 S1 C1 92.48(6) . . ?
F5 S1 F1 87.71(6) . . ?
F5 S1 F4 89.39(7) . . ?
F5 S1 C1 93.03(6) . . ?
F6 S2 F10 87.82(7) . . ?
F6 S2 C4 179.30(7) . . ?
F7 S2 F6 87.92(6) . . ?
F7 S2 F8 89.97(9) . . ?
F7 S2 F9 175.47(7) . . ?
F7 S2 F10 89.87(9) . . ?
F7 S2 C4 92.75(7) . . ?
F8 S2 F6 87.73(7) . . ?
F8 S2 F10 175.55(7) . . ?
F8 S2 C4 92.45(7) . . ?
F9 S2 F6 87.58(6) . . ?
F9 S2 F8 90.44(8) . . ?
F9 S2 F10 89.37(8) . . ?
F9 S2 C4 91.74(7) . . ?
F10 S2 C4 92.00(7) . . ?
N2 N1 B1 118.32(12) . . ?
C3 N1 N2 109.56(12) . . ?
C3 N1 B1 132.02(13) . . ?
N1 N2 Ag1 115.22(9) . . ?
C1 N2 Ag1 138.93(11) . . ?
C1 N2 N1 105.85(12) . . ?
N4 N3 B1 119.18(12) . . ?
C6 N3 N4 109.68(13) . . ?
C6 N3 B1 131.09(13) . . ?
N3 N4 Ag1 114.03(9) . . ?
C4 N4 Ag1 139.96(11) . . ?
C4 N4 N3 105.58(12) . . ?
N2 C1 S1 120.18(11) . . ?
N2 C1 C2 112.24(14) . . ?
C2 C1 S1 127.54(12) . . ?
C1 C2 H2 128.4 . . ?
C3 C2 C1 103.18(14) . . ?
C3 C2 H2 128.4 . . ?
N1 C3 C2 109.17(14) . . ?
N1 C3 H3 125.4 . . ?
C2 C3 H3 125.4 . . ?
N4 C4 S2 120.16(12) . . ?
N4 C4 C5 112.44(14) . . ?
C5 C4 S2 127.37(12) . . ?
C4 C5 H5 128.4 . . ?
C6 C5 C4 103.21(14) . . ?
C6 C5 H5 128.4 . . ?
N3 C6 C5 109.08(14) . . ?
N3 C6 H6 125.5 . . ?
C5 C6 H6 125.5 . . ?
C8 C7 B1 121.41(14) . . ?
C12 C7 C8 116.76(14) . . ?
C12 C7 B1 121.73(14) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.90(15) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.80(15) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.68(15) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.03(15) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.81(15) . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C18 116.63(15) . . ?
C14 C13 B1 120.65(14) . . ?
C18 C13 B1 122.70(14) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.80(17) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.15(17) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.58(16) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.92(18) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.0 . . ?
C17 C18 C13 121.91(17) . . ?
C17 C18 H18 119.0 . . ?
Ag1 C19 H19A 116.2 . . ?
Ag1 C19 H19B 116.2 . . ?
H19A C19 H19B 113.2 . . ?
C20 C19 Ag1 73.01(12) . . ?
C20 C19 H19A 116.2 . . ?
C20 C19 H19B 116.2 . . ?
Ag1 C20 H20A 116.3 . . ?
Ag1 C20 H20B 116.3 . . ?
C19 C20 Ag1 72.71(11) . . ?
C19 C20 H20A 116.3 . . ?
C19 C20 H20B 116.3 . . ?
H20A C20 H20B 113.3 . . ?
N1 B1 C7 108.20(12) . . ?
N1 B1 C13 110.64(12) . . ?
N3 B1 N1 105.27(12) . . ?
N3 B1 C7 108.73(12) . . ?
N3 B1 C13 109.55(12) . . ?
C7 B1 C13 114.06(13) . . ?
N8 Ag2 N6 82.55(5) . . ?
N8 Ag2 C39 154.67(7) . . ?
C39 Ag2 N6 122.77(7) . . ?
C40 Ag2 N6 157.33(7) . . ?
C40 Ag2 N8 120.12(7) . . ?
C40 Ag2 C39 34.56(9) . . ?
F11 S3 C21 178.86(8) . . ?
F12 S3 F11 85.84(14) . . ?
F12 S3 C21 93.35(14) . . ?
F13 S3 F11 86.49(13) . . ?
F13 S3 C21 94.29(14) . . ?
F13 S3 F12 87.4(3) . . ?
F14 S3 F11 86.30(15) . . ?
F14 S3 C21 94.55(15) . . ?
F14 S3 F12 171.6(2) . . ?
F14 S3 F13 89.3(3) . . ?
F14 S3 F15 92.6(3) . . ?
F15 S3 F11 86.25(15) . . ?
F15 S3 C21 92.94(15) . . ?
F15 S3 F12 89.8(3) . . ?
F15 S3 F13 172.4(2) . . ?
F12A S3 F11 89.93(15) . . ?
F12A S3 C21 88.96(15) . . ?
F12A S3 F15A 90.8(3) . . ?
F13A S3 F11 89.83(14) . . ?
F13A S3 C21 90.46(14) . . ?
F13A S3 F12A 90.3(3) . . ?
F13A S3 F15A 178.8(3) . . ?
F14A S3 F11 89.88(14) . . ?
F14A S3 C21 91.23(14) . . ?
F14A S3 F12A 179.7(3) . . ?
F14A S3 F13A 89.5(2) . . ?
F14A S3 F15A 89.4(3) . . ?
F15A S3 F11 89.75(14) . . ?
F15A S3 C21 89.98(15) . . ?
F16 S4 F20 87.51(6) . . ?
F16 S4 C24 178.90(7) . . ?
F17 S4 F16 87.70(6) . . ?
F17 S4 F19 175.34(6) . . ?
F17 S4 F20 89.22(6) . . ?
F17 S4 C24 92.14(6) . . ?
F18 S4 F16 88.04(6) . . ?
F18 S4 F17 90.34(6) . . ?
F18 S4 F19 90.26(7) . . ?
F18 S4 F20 175.54(6) . . ?
F18 S4 C24 93.05(6) . . ?
F19 S4 F16 87.70(6) . . ?
F19 S4 F20 89.82(6) . . ?
F19 S4 C24 92.45(7) . . ?
F20 S4 C24 91.40(6) . . ?
N6 N5 B2 119.65(12) . . ?
C23 N5 N6 109.86(13) . . ?
C23 N5 B2 130.16(13) . . ?
N5 N6 Ag2 114.28(9) . . ?
C21 N6 Ag2 138.85(11) . . ?
C21 N6 N5 105.64(13) . . ?
N8 N7 B2 119.77(12) . . ?
C26 N7 N8 109.79(12) . . ?
C26 N7 B2 130.22(13) . . ?
N7 N8 Ag2 114.44(9) . . ?
C24 N8 Ag2 139.60(10) . . ?
C24 N8 N7 105.59(12) . . ?
N6 C21 S3 120.39(12) . . ?
N6 C21 C22 112.19(15) . . ?
C22 C21 S3 127.42(13) . . ?
C21 C22 H22 128.3 . . ?
C23 C22 C21 103.36(14) . . ?
C23 C22 H22 128.3 . . ?
N5 C23 C22 108.93(15) . . ?
N5 C23 H23 125.5 . . ?
C22 C23 H23 125.5 . . ?
N8 C24 S4 120.43(11) . . ?
N8 C24 C25 112.28(13) . . ?
C25 C24 S4 127.28(12) . . ?
C24 C25 H25 128.4 . . ?
C26 C25 C24 103.22(13) . . ?
C26 C25 H25 128.4 . . ?
N7 C26 C25 109.11(14) . . ?
N7 C26 H26 125.4 . . ?
C25 C26 H26 125.4 . . ?
C28 C27 B2 121.37(14) . . ?
C32 C27 C28 116.80(14) . . ?
C32 C27 B2 121.78(13) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.80(15) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.90(16) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.68(16) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.02(16) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 119.1 . . ?
C31 C32 C27 121.78(15) . . ?
C31 C32 H32 119.1 . . ?
C34 C33 C38 116.60(14) . . ?
C34 C33 B2 121.15(14) . . ?
C38 C33 B2 122.24(14) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.75(16) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.28(16) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.52(16) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.80(16) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 119.0 . . ?
C37 C38 C33 122.03(15) . . ?
C37 C38 H38 119.0 . . ?
Ag2 C39 H39A 116.3 . . ?
Ag2 C39 H39B 116.3 . . ?
H39A C39 H39B 113.3 . . ?
C40 C39 Ag2 72.58(11) . . ?
C40 C39 H39A 116.3 . . ?
C40 C39 H39B 116.3 . . ?
Ag2 C40 H40A 116.3 . . ?
Ag2 C40 H40B 116.3 . . ?
C39 C40 Ag2 72.86(12) . . ?
C39 C40 H40A 116.3 . . ?
C39 C40 H40B 116.3 . . ?
H40A C40 H40B 113.3 . . ?
N5 B2 N7 107.05(12) . . ?
N5 B2 C27 107.59(12) . . ?
N5 B2 C33 109.69(12) . . ?
N7 B2 C27 108.21(12) . . ?
N7 B2 C33 109.82(12) . . ?
C33 B2 C27 114.20(12) . . ?
Cl1 C41 H41A 109.3 . . ?
Cl1 C41 H41B 109.3 . . ?
Cl2 C41 Cl1 111.43(13) . . ?
Cl2 C41 H41A 109.3 . . ?
Cl2 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?

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
Ag1 N2 C1 S1 3.0(2) . . . . ?
Ag1 N2 C1 C2 -179.21(12) . . . . ?
Ag1 N4 C4 S2 -11.0(2) . . . . ?
Ag1 N4 C4 C5 170.84(13) . . . . ?
S1 C1 C2 C3 176.93(12) . . . . ?
S2 C4 C5 C6 -177.73(13) . . . . ?
F2 S1 C1 N2 123.07(13) . . . . ?
F2 S1 C1 C2 -54.35(16) . . . . ?
F3 S1 C1 N2 -146.74(13) . . . . ?
F3 S1 C1 C2 35.85(16) . . . . ?
F4 S1 C1 N2 -56.70(13) . . . . ?
F4 S1 C1 C2 125.89(15) . . . . ?
F5 S1 C1 N2 32.83(13) . . . . ?
F5 S1 C1 C2 -144.59(15) . . . . ?
F7 S2 C4 N4 -28.06(15) . . . . ?
F7 S2 C4 C5 149.78(16) . . . . ?
F8 S2 C4 N4 62.04(14) . . . . ?
F8 S2 C4 C5 -120.13(16) . . . . ?
F9 S2 C4 N4 152.55(14) . . . . ?
F9 S2 C4 C5 -29.61(16) . . . . ?
F10 S2 C4 N4 -118.02(14) . . . . ?
F10 S2 C4 C5 59.81(16) . . . . ?
N1 N2 C1 S1 -176.78(10) . . . . ?
N1 N2 C1 C2 1.01(18) . . . . ?
N2 N1 C3 C2 0.59(18) . . . . ?
N2 N1 B1 N3 -64.27(16) . . . . ?
N2 N1 B1 C7 51.84(17) . . . . ?
N2 N1 B1 C13 177.47(12) . . . . ?
N2 C1 C2 C3 -0.65(19) . . . . ?
N3 N4 C4 S2 177.45(11) . . . . ?
N3 N4 C4 C5 -0.69(18) . . . . ?
N4 N3 C6 C5 -0.75(18) . . . . ?
N4 N3 B1 N1 61.03(16) . . . . ?
N4 N3 B1 C7 -54.72(17) . . . . ?
N4 N3 B1 C13 -179.97(13) . . . . ?
N4 C4 C5 C6 0.24(19) . . . . ?
C1 C2 C3 N1 0.02(18) . . . . ?
C3 N1 N2 Ag1 179.19(10) . . . . ?
C3 N1 N2 C1 -0.97(17) . . . . ?
C3 N1 B1 N3 111.61(17) . . . . ?
C3 N1 B1 C7 -132.28(16) . . . . ?
C3 N1 B1 C13 -6.6(2) . . . . ?
C4 C5 C6 N3 0.31(18) . . . . ?
C6 N3 N4 Ag1 -173.17(10) . . . . ?
C6 N3 N4 C4 0.87(17) . . . . ?
C6 N3 B1 N1 -116.09(17) . . . . ?
C6 N3 B1 C7 128.16(16) . . . . ?
C6 N3 B1 C13 2.9(2) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C8 C7 C12 C11 0.5(2) . . . . ?
C8 C7 B1 N1 -145.85(14) . . . . ?
C8 C7 B1 N3 -32.00(19) . . . . ?
C8 C7 B1 C13 90.56(17) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C11 C12 C7 0.4(3) . . . . ?
C12 C7 C8 C9 -1.0(2) . . . . ?
C12 C7 B1 N1 37.94(19) . . . . ?
C12 C7 B1 N3 151.78(14) . . . . ?
C12 C7 B1 C13 -85.65(18) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C13 C18 C17 0.2(2) . . . . ?
C14 C13 B1 N1 -124.80(15) . . . . ?
C14 C13 B1 N3 119.58(15) . . . . ?
C14 C13 B1 C7 -2.5(2) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C18 C13 C14 C15 0.0(2) . . . . ?
C18 C13 B1 N1 56.78(19) . . . . ?
C18 C13 B1 N3 -58.84(19) . . . . ?
C18 C13 B1 C7 179.04(14) . . . . ?
B1 N1 N2 Ag1 -4.06(16) . . . . ?
B1 N1 N2 C1 175.78(13) . . . . ?
B1 N1 C3 C2 -175.56(15) . . . . ?
B1 N3 N4 Ag1 9.13(16) . . . . ?
B1 N3 N4 C4 -176.82(13) . . . . ?
B1 N3 C6 C5 176.58(15) . . . . ?
B1 C7 C8 C9 -177.40(15) . . . . ?
B1 C7 C12 C11 176.93(15) . . . . ?
B1 C13 C14 C15 -178.54(15) . . . . ?
B1 C13 C18 C17 178.66(15) . . . . ?
Ag2 N6 C21 S3 16.1(2) . . . . ?
Ag2 N6 C21 C22 -164.78(13) . . . . ?
Ag2 N8 C24 S4 -7.1(2) . . . . ?
Ag2 N8 C24 C25 172.01(12) . . . . ?
S3 C21 C22 C23 178.71(13) . . . . ?
S4 C24 C25 C26 178.98(13) . . . . ?
F17 S4 C24 N8 -120.97(13) . . . . ?
F17 S4 C24 C25 60.10(15) . . . . ?
F18 S4 C24 N8 -30.51(14) . . . . ?
F18 S4 C24 C25 150.55(15) . . . . ?
F19 S4 C24 N8 59.88(13) . . . . ?
F19 S4 C24 C25 -119.06(15) . . . . ?
F20 S4 C24 N8 149.76(13) . . . . ?
F20 S4 C24 C25 -29.18(15) . . . . ?
N5 N6 C21 S3 -178.17(11) . . . . ?
N5 N6 C21 C22 0.99(18) . . . . ?
N6 N5 C23 C22 1.04(19) . . . . ?
N6 N5 B2 N7 -61.57(16) . . . . ?
N6 N5 B2 C27 54.55(17) . . . . ?
N6 N5 B2 C33 179.32(12) . . . . ?
N6 C21 C22 C23 -0.37(19) . . . . ?
N7 N8 C24 S4 -179.33(10) . . . . ?
N7 N8 C24 C25 -0.24(18) . . . . ?
N8 N7 C26 C25 -0.46(19) . . . . ?
N8 N7 B2 N5 64.77(16) . . . . ?
N8 N7 B2 C27 -50.94(17) . . . . ?
N8 N7 B2 C33 -176.21(12) . . . . ?
N8 C24 C25 C26 -0.03(19) . . . . ?
C21 C22 C23 N5 -0.41(19) . . . . ?
C23 N5 N6 Ag2 168.54(10) . . . . ?
C23 N5 N6 C21 -1.23(17) . . . . ?
C23 N5 B2 N7 125.77(16) . . . . ?
C23 N5 B2 C27 -118.11(17) . . . . ?
C23 N5 B2 C33 6.7(2) . . . . ?
C24 C25 C26 N7 0.29(19) . . . . ?
C26 N7 N8 Ag2 -174.07(10) . . . . ?
C26 N7 N8 C24 0.42(17) . . . . ?
C26 N7 B2 N5 -121.18(16) . . . . ?
C26 N7 B2 C27 123.12(17) . . . . ?
C26 N7 B2 C33 -2.2(2) . . . . ?
C27 C28 C29 C30 -0.4(3) . . . . ?
C28 C27 C32 C31 -1.2(2) . . . . ?
C28 C27 B2 N5 36.78(19) . . . . ?
C28 C27 B2 N7 152.13(14) . . . . ?
C28 C27 B2 C33 -85.23(18) . . . . ?
C28 C29 C30 C31 -0.9(3) . . . . ?
C29 C30 C31 C32 1.1(3) . . . . ?
C30 C31 C32 C27 -0.1(3) . . . . ?
C32 C27 C28 C29 1.5(2) . . . . ?
C32 C27 B2 N5 -146.00(14) . . . . ?
C32 C27 B2 N7 -30.64(19) . . . . ?
C32 C27 B2 C33 91.99(17) . . . . ?
C33 C34 C35 C36 0.7(3) . . . . ?
C34 C33 C38 C37 -0.1(2) . . . . ?
C34 C33 B2 N5 -118.59(16) . . . . ?
C34 C33 B2 N7 124.02(15) . . . . ?
C34 C33 B2 C27 2.3(2) . . . . ?
C34 C35 C36 C37 0.4(3) . . . . ?
C35 C36 C37 C38 -1.3(3) . . . . ?
C36 C37 C38 C33 1.2(3) . . . . ?
C38 C33 C34 C35 -0.9(2) . . . . ?
C38 C33 B2 N5 61.41(18) . . . . ?
C38 C33 B2 N7 -55.98(19) . . . . ?
C38 C33 B2 C27 -177.73(14) . . . . ?
B2 N5 N6 Ag2 -5.50(16) . . . . ?
B2 N5 N6 C21 -175.27(13) . . . . ?
B2 N5 C23 C22 174.26(15) . . . . ?
B2 N7 N8 Ag2 1.11(16) . . . . ?
B2 N7 N8 C24 175.60(13) . . . . ?
B2 N7 C26 C25 -174.97(15) . . . . ?
B2 C27 C28 C29 178.81(15) . . . . ?
B2 C27 C32 C31 -178.54(15) . . . . ?
B2 C33 C34 C35 179.12(15) . . . . ?
B2 C33 C38 C37 179.94(15) . . . . ?
F12 S3 C21 N6 -124.5(3) . . . . ?
F12 S3 C21 C22 56.5(3) . . . . ?
F13 S3 C21 N6 -36.9(2) . . . . ?
F13 S3 C21 C22 144.1(3) . . . . ?
F14 S3 C21 N6 52.7(3) . . . . ?
F14 S3 C21 C22 -126.3(3) . . . . ?
F15 S3 C21 N6 145.6(3) . . . . ?
F15 S3 C21 C22 -33.4(3) . . . . ?
F12A S3 C21 N6 -155.4(3) . . . . ?
F12A S3 C21 C22 25.6(3) . . . . ?
F13A S3 C21 N6 -65.1(2) . . . . ?
F13A S3 C21 C22 115.9(3) . . . . ?
F14A S3 C21 N6 24.4(3) . . . . ?
F14A S3 C21 C22 -154.6(3) . . . . ?
F15A S3 C21 N6 113.8(3) . . . . ?
F15A S3 C21 C22 -65.2(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_dia45_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2498965'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2025-10-30 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;
_audit_creation_date             2022-05-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 B F6 N2 Tl'
_chemical_formula_sum            'C24 H16 B F6 N2 Tl'
_chemical_formula_weight         661.57
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Tl Tl -2.8358 9.6688 '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                   10.178(2)
_cell_length_b                   10.282(2)
_cell_length_c                   10.926(2)
_cell_angle_alpha                87.878(3)
_cell_angle_beta                 77.995(3)
_cell_angle_gamma                82.193(3)
_cell_volume                     1108.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6341
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      29.76
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.591
_shelx_estimated_absorpt_T_min   0.303
_exptl_absorpt_coefficient_mu    7.354
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0853 before and 0.0304 after correction.
The Ratio of minimum to maximum transmission is 0.7980.
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    1.983
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.941
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12727
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.522
_diffrn_reflns_theta_min         1.906
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'Bruker ApexII'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'Bruker ApexII'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5786
_reflns_number_total             6369
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.492
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.039
_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)+(0.0310P)²+0.0927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0587
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_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
Tl Tl 0.37760(2) 0.13386(2) 0.28470(2) 0.02089(4) Uani 1 1 d . . . . .
F1 F 0.6910(2) 0.12583(19) 0.14534(18) 0.0324(4) Uani 1 1 d . . . . .
F2 F 0.57481(19) 0.15328(19) 0.00103(19) 0.0329(4) Uani 1 1 d . . . . .
F3 F 0.77576(19) 0.2093(2) -0.03180(18) 0.0331(5) Uani 1 1 d . . . . .
F4 F 0.1211(3) 0.0545(2) 0.1546(2) 0.0524(7) Uani 1 1 d . . . . .
F5 F 0.0835(2) 0.1377(2) -0.0193(2) 0.0456(6) Uani 1 1 d . . . . .
F6 F 0.2815(2) 0.1240(2) 0.0215(2) 0.0400(5) Uani 1 1 d . . . . .
N1 N 0.4890(2) 0.3465(2) 0.1917(2) 0.0168(5) Uani 1 1 d . . . . .
N2 N 0.1962(2) 0.3120(2) 0.2049(2) 0.0178(5) Uani 1 1 d . . . . .
C1 C 0.4267(3) 0.4634(3) 0.2428(3) 0.0167(5) Uani 1 1 d . . . . .
C2 C 0.6031(3) 0.3434(3) 0.1029(3) 0.0189(6) Uani 1 1 d . . . . .
C3 C 0.6634(3) 0.4523(3) 0.0565(3) 0.0224(6) Uani 1 1 d . . . . .
H3 H 0.741912 0.445714 -0.008617 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6038(3) 0.5717(3) 0.1095(3) 0.0224(6) Uani 1 1 d . . . . .
H4 H 0.642062 0.649681 0.082273 0.027 Uiso 1 1 calc R U . . .
C5 C 0.4872(3) 0.5763(3) 0.2031(3) 0.0199(6) Uani 1 1 d . . . . .
H5 H 0.447834 0.658021 0.240980 0.024 Uiso 1 1 calc R U . . .
C6 C 0.6612(3) 0.2089(3) 0.0543(3) 0.0231(6) Uani 1 1 d . . . . .
C7 C 0.1715(3) 0.4289(3) 0.2641(3) 0.0158(5) Uani 1 1 d . . . . .
C8 C 0.1138(3) 0.2838(3) 0.1312(3) 0.0184(5) Uani 1 1 d . . . . .
C9 C 0.0015(3) 0.3649(3) 0.1114(3) 0.0231(6) Uani 1 1 d . . . . .
H9 H -0.052450 0.341634 0.056457 0.028 Uiso 1 1 calc R U . . .
C10 C -0.0298(3) 0.4831(3) 0.1759(3) 0.0242(6) Uani 1 1 d . . . . .
H10 H -0.108275 0.541730 0.167987 0.029 Uiso 1 1 calc R U . . .
C11 C 0.0538(3) 0.5142(3) 0.2511(3) 0.0198(6) Uani 1 1 d . . . . .
H11 H 0.032161 0.594715 0.295305 0.024 Uiso 1 1 calc R U . . .
C12 C 0.1487(3) 0.1504(3) 0.0715(3) 0.0254(6) Uani 1 1 d . . . . .
C13 C 0.2981(3) 0.3494(3) 0.4498(3) 0.0166(5) Uani 1 1 d . . . . .
C14 C 0.4224(3) 0.3097(3) 0.4867(3) 0.0216(6) Uani 1 1 d . . . . .
H14 H 0.499720 0.349576 0.447980 0.026 Uiso 1 1 calc R U . . .
C15 C 0.4347(3) 0.2137(3) 0.5783(3) 0.0252(6) Uani 1 1 d . . . . .
H15 H 0.520682 0.186330 0.598583 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3226(3) 0.1577(3) 0.6401(3) 0.0275(7) Uani 1 1 d . . . . .
H16 H 0.331003 0.093028 0.703416 0.033 Uiso 1 1 calc R U . . .
C17 C 0.1979(3) 0.1969(3) 0.6086(3) 0.0218(6) Uani 1 1 d . . . . .
H17 H 0.119974 0.160426 0.651598 0.026 Uiso 1 1 calc R U . . .
C18 C 0.1868(3) 0.2899(3) 0.5140(3) 0.0174(5) Uani 1 1 d . . . . .
H18 H 0.101180 0.313838 0.492026 0.021 Uiso 1 1 calc R U . . .
C19 C 0.2360(3) 0.6070(3) 0.4139(3) 0.0172(5) Uani 1 1 d . . . . .
C20 C 0.2273(3) 0.6216(3) 0.5421(3) 0.0218(6) Uani 1 1 d . . . . .
H20 H 0.249161 0.546198 0.590532 0.026 Uiso 1 1 calc R U . . .
C21 C 0.1880(3) 0.7422(3) 0.6016(3) 0.0299(7) Uani 1 1 d . . . . .
H21 H 0.183460 0.747774 0.688989 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1553(3) 0.8544(3) 0.5338(4) 0.0330(8) Uani 1 1 d . . . . .
H22 H 0.128227 0.936863 0.574008 0.040 Uiso 1 1 calc R U . . .
C23 C 0.1630(3) 0.8440(3) 0.4064(4) 0.0305(7) Uani 1 1 d . . . . .
H23 H 0.140031 0.919972 0.359057 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2038(3) 0.7237(3) 0.3473(3) 0.0221(6) Uani 1 1 d . . . . .
H24 H 0.210403 0.719615 0.259471 0.027 Uiso 1 1 calc R U . . .
B B 0.2820(3) 0.4649(3) 0.3449(3) 0.0164(6) Uani 1 1 d . . . . .


_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
Tl N1 2.670(2) . ?
Tl N2 2.675(2) . ?
Tl C13 2.833(3) . ?
F1 C6 1.343(4) . ?
F2 C6 1.346(4) . ?
F3 C6 1.338(3) . ?
F4 C12 1.334(4) . ?
F5 C12 1.323(4) . ?
F6 C12 1.344(4) . ?
N1 C1 1.361(4) . ?
N1 C2 1.347(4) . ?
N2 C7 1.355(4) . ?
N2 C8 1.342(4) . ?
C1 C5 1.401(4) . ?
C1 B 1.651(4) . ?
C2 C3 1.379(4) . ?
C2 C6 1.498(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(4) . ?
C5 H5 0.9500 . ?
C7 C11 1.415(4) . ?
C7 B 1.652(4) . ?
C8 C9 1.371(4) . ?
C8 C12 1.506(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(4) . ?
C11 H11 0.9500 . ?
C13 C14 1.410(4) . ?
C13 C18 1.405(4) . ?
C13 B 1.636(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(4) . ?
C19 C24 1.416(4) . ?
C19 B 1.635(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9500 . ?

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
N1 Tl N2 68.86(7) . . ?
N1 Tl C13 67.82(8) . . ?
N2 Tl C13 68.92(8) . . ?
C1 N1 Tl 116.16(17) . . ?
C2 N1 Tl 124.19(19) . . ?
C2 N1 C1 119.6(3) . . ?
C7 N2 Tl 115.13(17) . . ?
C8 N2 Tl 123.86(19) . . ?
C8 N2 C7 119.7(2) . . ?
N1 C1 C5 118.0(2) . . ?
N1 C1 B 118.3(2) . . ?
C5 C1 B 123.6(2) . . ?
N1 C2 C3 124.6(3) . . ?
N1 C2 C6 114.2(3) . . ?
C3 C2 C6 121.2(3) . . ?
C2 C3 H3 121.6 . . ?
C2 C3 C4 116.7(3) . . ?
C4 C3 H3 121.6 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C1 C5 H5 119.2 . . ?
C4 C5 C1 121.5(3) . . ?
C4 C5 H5 119.2 . . ?
F1 C6 F2 106.1(3) . . ?
F1 C6 C2 112.2(2) . . ?
F2 C6 C2 112.3(2) . . ?
F3 C6 F1 106.4(2) . . ?
F3 C6 F2 106.8(2) . . ?
F3 C6 C2 112.5(3) . . ?
N2 C7 C11 118.0(3) . . ?
N2 C7 B 118.2(2) . . ?
C11 C7 B 123.8(3) . . ?
N2 C8 C9 124.7(3) . . ?
N2 C8 C12 115.5(3) . . ?
C9 C8 C12 119.8(3) . . ?
C8 C9 H9 121.6 . . ?
C8 C9 C10 116.8(3) . . ?
C10 C9 H9 121.6 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C7 C11 H11 119.3 . . ?
C10 C11 C7 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
F4 C12 F6 105.5(3) . . ?
F4 C12 C8 111.9(3) . . ?
F5 C12 F4 107.4(3) . . ?
F5 C12 F6 106.7(3) . . ?
F5 C12 C8 113.0(3) . . ?
F6 C12 C8 111.9(2) . . ?
C14 C13 Tl 84.79(17) . . ?
C14 C13 B 122.0(3) . . ?
C18 C13 Tl 90.34(17) . . ?
C18 C13 C14 116.2(3) . . ?
C18 C13 B 121.7(2) . . ?
B C13 Tl 97.83(16) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.3(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 118.9 . . ?
C17 C18 C13 122.2(3) . . ?
C17 C18 H18 118.9 . . ?
C20 C19 C24 115.6(3) . . ?
C20 C19 B 122.3(3) . . ?
C24 C19 B 122.1(3) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.6(3) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 122.0(3) . . ?
C23 C24 H24 119.0 . . ?
C1 B C7 105.5(2) . . ?
C13 B C1 109.3(2) . . ?
C13 B C7 108.6(2) . . ?
C19 B C1 111.3(2) . . ?
C19 B C7 112.4(2) . . ?
C19 B C13 109.6(2) . . ?

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
Tl N1 C1 C5 175.49(19) . . . . ?
Tl N1 C1 B -6.2(3) . . . . ?
Tl N1 C2 C3 -178.3(2) . . . . ?
Tl N1 C2 C6 2.8(3) . . . . ?
Tl N2 C7 C11 -163.7(2) . . . . ?
Tl N2 C7 B 17.4(3) . . . . ?
Tl N2 C8 C9 165.0(2) . . . . ?
Tl N2 C8 C12 -12.8(3) . . . . ?
Tl C13 C14 C15 -85.6(3) . . . . ?
Tl C13 C18 C17 84.4(3) . . . . ?
Tl C13 B C1 -57.4(2) . . . . ?
Tl C13 B C7 57.3(2) . . . . ?
Tl C13 B C19 -179.62(17) . . . . ?
N1 C1 C5 C4 3.3(4) . . . . ?
N1 C1 B C7 -67.7(3) . . . . ?
N1 C1 B C13 48.9(3) . . . . ?
N1 C1 B C19 170.1(2) . . . . ?
N1 C2 C3 C4 2.6(4) . . . . ?
N1 C2 C6 F1 -58.7(3) . . . . ?
N1 C2 C6 F2 60.7(3) . . . . ?
N1 C2 C6 F3 -178.7(2) . . . . ?
N2 C7 C11 C10 -3.2(4) . . . . ?
N2 C7 B C1 60.1(3) . . . . ?
N2 C7 B C13 -57.0(3) . . . . ?
N2 C7 B C19 -178.4(2) . . . . ?
N2 C8 C9 C10 -1.8(5) . . . . ?
N2 C8 C12 F4 71.9(3) . . . . ?
N2 C8 C12 F5 -166.7(3) . . . . ?
N2 C8 C12 F6 -46.3(4) . . . . ?
C1 N1 C2 C3 -0.9(4) . . . . ?
C1 N1 C2 C6 -179.8(2) . . . . ?
C2 N1 C1 C5 -2.1(4) . . . . ?
C2 N1 C1 B 176.2(2) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 C2 C6 F1 122.3(3) . . . . ?
C3 C2 C6 F2 -118.3(3) . . . . ?
C3 C2 C6 F3 2.3(4) . . . . ?
C3 C4 C5 C1 -1.7(4) . . . . ?
C5 C1 B C7 110.4(3) . . . . ?
C5 C1 B C13 -132.9(3) . . . . ?
C5 C1 B C19 -11.7(4) . . . . ?
C6 C2 C3 C4 -178.6(3) . . . . ?
C7 N2 C8 C9 -1.2(4) . . . . ?
C7 N2 C8 C12 -179.0(3) . . . . ?
C8 N2 C7 C11 3.6(4) . . . . ?
C8 N2 C7 B -175.2(3) . . . . ?
C8 C9 C10 C11 2.2(4) . . . . ?
C9 C8 C12 F4 -106.0(3) . . . . ?
C9 C8 C12 F5 15.4(4) . . . . ?
C9 C8 C12 F6 135.8(3) . . . . ?
C9 C10 C11 C7 0.3(5) . . . . ?
C11 C7 B C1 -118.6(3) . . . . ?
C11 C7 B C13 124.2(3) . . . . ?
C11 C7 B C19 2.9(4) . . . . ?
C12 C8 C9 C10 175.9(3) . . . . ?
C13 C14 C15 C16 -2.7(5) . . . . ?
C14 C13 C18 C17 0.0(4) . . . . ?
C14 C13 B C1 31.3(4) . . . . ?
C14 C13 B C7 146.0(3) . . . . ?
C14 C13 B C19 -90.9(3) . . . . ?
C14 C15 C16 C17 0.9(5) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
C16 C17 C18 C13 -1.7(4) . . . . ?
C18 C13 C14 C15 2.2(4) . . . . ?
C18 C13 B C1 -152.7(3) . . . . ?
C18 C13 B C7 -38.0(3) . . . . ?
C18 C13 B C19 85.1(3) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C19 C24 C23 -1.6(4) . . . . ?
C20 C19 B C1 -115.2(3) . . . . ?
C20 C19 B C7 126.6(3) . . . . ?
C20 C19 B C13 5.8(3) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C23 C24 C19 1.5(5) . . . . ?
C24 C19 C20 C21 0.8(4) . . . . ?
C24 C19 B C1 64.1(3) . . . . ?
C24 C19 B C7 -54.1(3) . . . . ?
C24 C19 B C13 -174.9(2) . . . . ?
B C1 C5 C4 -174.8(3) . . . . ?
B C7 C11 C10 175.5(3) . . . . ?
B C13 C14 C15 178.4(3) . . . . ?
B C13 C18 C17 -176.2(3) . . . . ?
B C19 C20 C21 -179.8(3) . . . . ?
B C19 C24 C23 179.1(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_rad825_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2498966'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2025-10-30 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;
_audit_creation_date             2021-03-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Ag B F6 N4'
_chemical_formula_sum            'C22 H18 Ag B F6 N4'
_chemical_formula_weight         571.08
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_vrf_PLAT910_rad825_0m_a         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: These were partially obstructed by hardware
;
_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                   12.2646(6)
_cell_length_b                   17.0628(8)
_cell_length_c                   17.8516(8)
_cell_angle_alpha                65.2530(10)
_cell_angle_beta                 87.773(2)
_cell_angle_gamma                86.014(2)
_cell_volume                     3384.3(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9372
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      32.71
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0889 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.8110.
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    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelpipeds
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            218516
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.764
_diffrn_reflns_theta_min         2.633
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19255
_reflns_number_total             24981
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.00039(5)
_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   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         24981
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0082P)²+10.6768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0858
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F8-C26 \\sim F8A-C26 \\sim F9-C26 \\sim F9A-C26 \\sim F7-C26 \\sim F7A-C26
 with sigma of 0.008
3. Rigid body (RIGU) restrains
 F8A, F8, F9, F9A, F7, F7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C43(H43A,H43B), C44(H44A,H44B), C65(H65A,
 H65B), C66(H66A,H66B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25),
  C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C46(H46), C47(H47), C50(H50),
  C51(H51), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C60(H60),
 C61(H61), C62(H62), C63(H63), C64(H64)
;
_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
Ag1 Ag 0.71397(2) -0.34979(2) 0.73956(2) 0.01621(4) Uani 1 1 d . . . . .
F1 F 0.92184(13) -0.41940(11) 0.94780(11) 0.0280(4) Uani 1 1 d . . . . .
F2 F 0.91813(13) -0.29408(11) 0.94939(12) 0.0297(4) Uani 1 1 d . . . . .
F3 F 0.91207(13) -0.30534(13) 0.83362(10) 0.0320(4) Uani 1 1 d . . . . .
F4 F 0.74640(13) -0.61787(10) 0.80024(10) 0.0253(3) Uani 1 1 d . . . . .
F5 F 0.62281(14) -0.62330(12) 0.72074(12) 0.0340(4) Uani 1 1 d . . . . .
F6 F 0.71740(15) -0.51100(11) 0.68325(10) 0.0302(4) Uani 1 1 d . . . . .
N1 N 0.50678(15) -0.43919(12) 0.82735(12) 0.0126(3) Uani 1 1 d . . . . .
N2 N 0.59498(15) -0.45430(13) 0.78577(12) 0.0141(4) Uani 1 1 d . . . . .
N3 N 0.58917(16) -0.34908(13) 0.89278(12) 0.0147(4) Uani 1 1 d . . . . .
N4 N 0.69473(16) -0.35268(13) 0.86741(13) 0.0148(4) Uani 1 1 d . . . . .
C1 C 0.58285(19) -0.53182(15) 0.78625(14) 0.0146(4) Uani 1 1 d . . . . .
C2 C 0.4872(2) -0.56735(15) 0.82713(15) 0.0171(4) Uani 1 1 d . . . . .
H2 H 0.459858 -0.621317 0.835894 0.021 Uiso 1 1 calc R U . . .
C3 C 0.44147(19) -0.50598(15) 0.85182(14) 0.0153(4) Uani 1 1 d . . . . .
H3 H 0.374489 -0.510044 0.881436 0.018 Uiso 1 1 calc R U . . .
C4 C 0.6668(2) -0.57027(16) 0.74749(16) 0.0189(5) Uani 1 1 d . . . . .
C5 C 0.75498(19) -0.33651(16) 0.91933(15) 0.0166(4) Uani 1 1 d . . . . .
C6 C 0.6908(2) -0.32097(17) 0.97798(15) 0.0196(5) Uani 1 1 d . . . . .
H6 H 0.713864 -0.307784 1.021371 0.024 Uiso 1 1 calc R U . . .
C7 C 0.5857(2) -0.32915(16) 0.95852(15) 0.0174(4) Uani 1 1 d . . . . .
H7 H 0.521218 -0.321928 0.986802 0.021 Uiso 1 1 calc R U . . .
C8 C 0.8763(2) -0.33869(17) 0.91206(16) 0.0201(5) Uani 1 1 d . . . . .
C9 C 0.50213(18) -0.27105(15) 0.74863(14) 0.0137(4) Uani 1 1 d . . . . .
C10 C 0.5557(2) -0.19715(16) 0.73819(16) 0.0189(5) Uani 1 1 d . . . . .
H10 H 0.587332 -0.194569 0.784796 0.023 Uiso 1 1 calc R U . . .
C11 C 0.5640(2) -0.12737(17) 0.66158(18) 0.0237(5) Uani 1 1 d . . . . .
H11 H 0.602278 -0.078708 0.656172 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5161(2) -0.12922(17) 0.59306(17) 0.0242(5) Uani 1 1 d . . . . .
H12 H 0.521833 -0.082025 0.540565 0.029 Uiso 1 1 calc R U . . .
C13 C 0.4599(2) -0.20039(17) 0.60183(16) 0.0217(5) Uani 1 1 d . . . . .
H13 H 0.425293 -0.201305 0.555542 0.026 Uiso 1 1 calc R U . . .
C14 C 0.45423(19) -0.27016(16) 0.67799(15) 0.0168(4) Uani 1 1 d . . . . .
H14 H 0.416784 -0.318916 0.682605 0.020 Uiso 1 1 calc R U . . .
C15 C 0.37733(18) -0.35199(15) 0.88690(14) 0.0142(4) Uani 1 1 d . . . . .
C16 C 0.36033(19) -0.41281(16) 0.96846(15) 0.0168(4) Uani 1 1 d . . . . .
H16 H 0.417817 -0.454375 0.995377 0.020 Uiso 1 1 calc R U . . .
C17 C 0.2626(2) -0.41438(16) 1.01112(15) 0.0181(5) Uani 1 1 d . . . . .
H17 H 0.253855 -0.456419 1.066102 0.022 Uiso 1 1 calc R U . . .
C18 C 0.1779(2) -0.35392(17) 0.97262(16) 0.0195(5) Uani 1 1 d . . . . .
H18 H 0.111130 -0.353855 1.001400 0.023 Uiso 1 1 calc R U . . .
C19 C 0.19127(19) -0.29362(16) 0.89192(16) 0.0187(5) Uani 1 1 d . . . . .
H19 H 0.133213 -0.252597 0.865143 0.022 Uiso 1 1 calc R U . . .
C20 C 0.28965(19) -0.29315(15) 0.85014(15) 0.0158(4) Uani 1 1 d . . . . .
H20 H 0.297341 -0.251476 0.794877 0.019 Uiso 1 1 calc R U . . .
C21 C 0.7659(2) -0.2952(2) 0.60587(18) 0.0299(6) Uani 1 1 d . . . . .
H21A H 0.806718 -0.335801 0.586966 0.036 Uiso 1 1 calc R U . . .
H21B H 0.710963 -0.256626 0.565784 0.036 Uiso 1 1 calc R U . . .
C22 C 0.8250(2) -0.2583(2) 0.64313(19) 0.0308(6) Uani 1 1 d . . . . .
H22A H 0.808328 -0.195832 0.627499 0.037 Uiso 1 1 calc R U . . .
H22B H 0.904142 -0.275056 0.648693 0.037 Uiso 1 1 calc R U . . .
B1 B 0.4911(2) -0.35130(17) 0.83828(16) 0.0125(4) Uani 1 1 d . . . . .
Ag2 Ag 0.34335(2) 0.05098(2) 0.83416(2) 0.01714(4) Uani 1 1 d . . . . .
F7 F 0.4883(10) -0.1231(15) 0.9763(7) 0.057(4) Uani 0.45(3) 1 d D . P A 1
F8 F 0.4382(10) -0.2226(4) 1.0846(13) 0.055(4) Uani 0.45(3) 1 d D . P A 1
F9 F 0.4343(14) -0.0926(13) 1.0740(14) 0.069(4) Uani 0.45(3) 1 d D . P A 1
F10 F 0.2959(2) 0.29571(16) 0.73526(15) 0.0605(7) Uani 1 1 d . . . . .
F11 F 0.33825(17) 0.23902(13) 0.86247(17) 0.0541(6) Uani 1 1 d . . . . .
F12 F 0.22022(16) 0.34449(12) 0.81762(16) 0.0460(5) Uani 1 1 d . . . . .
N5 N 0.16065(16) -0.06755(13) 0.92828(12) 0.0137(4) Uani 1 1 d . . . . .
N6 N 0.26698(16) -0.05759(13) 0.93943(12) 0.0159(4) Uani 1 1 d . . . . .
N7 N 0.09564(16) 0.09202(13) 0.84995(12) 0.0139(4) Uani 1 1 d . . . . .
N8 N 0.19172(17) 0.13086(13) 0.83776(13) 0.0161(4) Uani 1 1 d . . . . .
C23 C 0.2998(2) -0.12871(16) 1.00514(15) 0.0180(5) Uani 1 1 d . . . . .
C24 C 0.2168(2) -0.18521(17) 1.03686(16) 0.0216(5) Uani 1 1 d . . . . .
H24 H 0.219352 -0.239674 1.083142 0.026 Uiso 1 1 calc R U . . .
C25 C 0.1297(2) -0.14410(16) 0.98570(14) 0.0175(4) Uani 1 1 d . . . . .
H25 H 0.059528 -0.166088 0.990176 0.021 Uiso 1 1 calc R U . . .
C26 C 0.4136(2) -0.14045(16) 1.03524(15) 0.0241(5) Uani 1 1 d D . . . .
C27 C 0.1666(2) 0.21145(16) 0.82876(15) 0.0170(4) Uani 1 1 d . . . . .
C28 C 0.0545(2) 0.22704(17) 0.83404(16) 0.0196(5) Uani 1 1 d . . . . .
H28 H 0.015793 0.279003 0.829537 0.023 Uiso 1 1 calc R U . . .
C29 C 0.0125(2) 0.14894(16) 0.84744(15) 0.0165(4) Uani 1 1 d . . . . .
H29 H -0.062772 0.137374 0.853825 0.020 Uiso 1 1 calc R U . . .
C30 C 0.2547(2) 0.27264(18) 0.81054(19) 0.0247(5) Uani 1 1 d . . . . .
C31 C 0.16217(19) 0.00496(15) 0.76765(14) 0.0140(4) Uani 1 1 d . . . . .
C32 C 0.23623(19) -0.06052(16) 0.76648(15) 0.0160(4) Uani 1 1 d . . . . .
H32 H 0.247225 -0.111704 0.815659 0.019 Uiso 1 1 calc R U . . .
C33 C 0.2947(2) -0.05316(18) 0.69525(16) 0.0205(5) Uani 1 1 d . . . . .
H33 H 0.344604 -0.098793 0.696432 0.025 Uiso 1 1 calc R U . . .
C34 C 0.2795(2) 0.02097(19) 0.62293(16) 0.0239(5) Uani 1 1 d . . . . .
H34 H 0.319949 0.026874 0.574561 0.029 Uiso 1 1 calc R U . . .
C35 C 0.2050(2) 0.08645(18) 0.62155(16) 0.0247(5) Uani 1 1 d . . . . .
H35 H 0.193283 0.136875 0.571813 0.030 Uiso 1 1 calc R U . . .
C36 C 0.1476(2) 0.07858(17) 0.69255(15) 0.0198(5) Uani 1 1 d . . . . .
H36 H 0.097029 0.124159 0.690504 0.024 Uiso 1 1 calc R U . . .
C37 C -0.02759(19) -0.03201(15) 0.85748(14) 0.0145(4) Uani 1 1 d . . . . .
C38 C -0.0653(2) -0.06475(15) 0.80382(15) 0.0169(4) Uani 1 1 d . . . . .
H38 H -0.019080 -0.065262 0.760072 0.020 Uiso 1 1 calc R U . . .
C39 C -0.1691(2) -0.09662(17) 0.81289(17) 0.0217(5) Uani 1 1 d . . . . .
H39 H -0.192157 -0.118405 0.775456 0.026 Uiso 1 1 calc R U . . .
C40 C -0.2387(2) -0.09682(17) 0.87599(18) 0.0233(5) Uani 1 1 d . . . . .
H40 H -0.309321 -0.118506 0.881804 0.028 Uiso 1 1 calc R U . . .
C41 C -0.2045(2) -0.06506(18) 0.93061(17) 0.0224(5) Uani 1 1 d . . . . .
H41 H -0.251373 -0.064889 0.974180 0.027 Uiso 1 1 calc R U . . .
C42 C -0.1003(2) -0.03332(16) 0.92092(15) 0.0189(5) Uani 1 1 d . . . . .
H42 H -0.077743 -0.011762 0.958681 0.023 Uiso 1 1 calc R U . . .
C43 C 0.5117(2) 0.0320(2) 0.7857(2) 0.0324(7) Uani 1 1 d . . . . .
H43A H 0.574104 0.027938 0.820906 0.039 Uiso 1 1 calc R U . . .
H43B H 0.519379 -0.009571 0.760042 0.039 Uiso 1 1 calc R U . . .
C44 C 0.4708(3) 0.1125(2) 0.7375(2) 0.0385(8) Uani 1 1 d . . . . .
H44A H 0.452461 0.123315 0.680332 0.046 Uiso 1 1 calc R U . . .
H44B H 0.507115 0.160775 0.741116 0.046 Uiso 1 1 calc R U . . .
B2 B 0.0951(2) -0.00098(17) 0.84973(16) 0.0134(4) Uani 1 1 d . . . . .
Ag3 Ag 0.24721(2) -0.22970(2) 0.41685(2) 0.01664(4) Uani 1 1 d . . . . .
F13 F 0.1312(2) 0.03048(11) 0.47468(12) 0.0453(5) Uani 1 1 d . . . . .
F14 F 0.0978(2) -0.02581(13) 0.39281(11) 0.0525(6) Uani 1 1 d . . . . .
F15 F 0.2621(2) -0.02349(15) 0.4255(2) 0.0884(11) Uani 1 1 d . . . . .
F16 F 0.56348(15) -0.26375(12) 0.45132(11) 0.0335(4) Uani 1 1 d . . . . .
F17 F 0.49908(14) -0.32627(13) 0.38231(10) 0.0316(4) Uani 1 1 d . . . . .
F18 F 0.62204(14) -0.39301(14) 0.47340(12) 0.0414(5) Uani 1 1 d . . . . .
N9 N 0.15978(16) -0.25864(13) 0.58923(12) 0.0139(4) Uani 1 1 d . . . . .
N10 N 0.17919(17) -0.19179(13) 0.51578(12) 0.0163(4) Uani 1 1 d . . . . .
N11 N 0.29348(16) -0.38008(13) 0.58650(12) 0.0145(4) Uani 1 1 d . . . . .
N12 N 0.35088(16) -0.33265(13) 0.51772(12) 0.0154(4) Uani 1 1 d . . . . .
C45 C 0.1524(2) -0.12010(16) 0.52674(16) 0.0183(5) Uani 1 1 d . . . . .
C46 C 0.1158(2) -0.13880(17) 0.60666(16) 0.0205(5) Uani 1 1 d . . . . .
H46 H 0.092102 -0.099434 0.629826 0.025 Uiso 1 1 calc R U . . .
C47 C 0.1218(2) -0.22741(16) 0.64432(15) 0.0169(4) Uani 1 1 d . . . . .
H47 H 0.102442 -0.261467 0.700122 0.020 Uiso 1 1 calc R U . . .
C48 C 0.1618(3) -0.03487(18) 0.45523(19) 0.0295(6) Uani 1 1 d . . . . .
C49 C 0.44692(19) -0.37643(17) 0.52244(15) 0.0177(4) Uani 1 1 d . . . . .
C50 C 0.4530(2) -0.45289(17) 0.59320(16) 0.0213(5) Uani 1 1 d . . . . .
H50 H 0.512064 -0.495334 0.610956 0.026 Uiso 1 1 calc R U . . .
C51 C 0.3533(2) -0.45312(16) 0.63199(15) 0.0190(5) Uani 1 1 d . . . . .
H51 H 0.330497 -0.497489 0.682496 0.023 Uiso 1 1 calc R U . . .
C52 C 0.5325(2) -0.34034(18) 0.45757(16) 0.0217(5) Uani 1 1 d . . . . .
C53 C 0.10498(18) -0.35727(15) 0.51917(14) 0.0136(4) Uani 1 1 d . . . . .
C54 C 0.0087(2) -0.30712(16) 0.48752(15) 0.0176(4) Uani 1 1 d . . . . .
H54 H -0.017297 -0.266357 0.508452 0.021 Uiso 1 1 calc R U . . .
C55 C -0.0506(2) -0.31510(17) 0.42600(16) 0.0213(5) Uani 1 1 d . . . . .
H55 H -0.116249 -0.280577 0.406223 0.026 Uiso 1 1 calc R U . . .
C56 C -0.0135(2) -0.37327(18) 0.39397(16) 0.0220(5) Uani 1 1 d . . . . .
H56 H -0.053648 -0.379073 0.352283 0.026 Uiso 1 1 calc R U . . .
C57 C 0.0825(2) -0.42299(18) 0.42313(17) 0.0218(5) Uani 1 1 d . . . . .
H57 H 0.108876 -0.462554 0.400877 0.026 Uiso 1 1 calc R U . . .
C58 C 0.1403(2) -0.41523(16) 0.48483(16) 0.0178(5) Uani 1 1 d . . . . .
H58 H 0.205736 -0.450208 0.504358 0.021 Uiso 1 1 calc R U . . .
C59 C 0.12353(19) -0.41717(15) 0.68589(14) 0.0147(4) Uani 1 1 d . . . . .
C60 C 0.0279(2) -0.46023(17) 0.69532(16) 0.0195(5) Uani 1 1 d . . . . .
H60 H -0.008857 -0.455513 0.647592 0.023 Uiso 1 1 calc R U . . .
C61 C -0.0151(2) -0.50995(18) 0.77290(18) 0.0256(6) Uani 1 1 d . . . . .
H61 H -0.080066 -0.539008 0.777454 0.031 Uiso 1 1 calc R U . . .
C62 C 0.0361(2) -0.51727(18) 0.84338(16) 0.0231(5) Uani 1 1 d . . . . .
H62 H 0.006208 -0.550745 0.896265 0.028 Uiso 1 1 calc R U . . .
C63 C 0.1316(2) -0.47529(17) 0.83623(15) 0.0200(5) Uani 1 1 d . . . . .
H63 H 0.167452 -0.479809 0.884229 0.024 Uiso 1 1 calc R U . . .
C64 C 0.1744(2) -0.42667(16) 0.75851(14) 0.0167(4) Uani 1 1 d . . . . .
H64 H 0.240291 -0.398912 0.754369 0.020 Uiso 1 1 calc R U . . .
C65 C 0.1935(3) -0.14404(19) 0.28722(16) 0.0269(6) Uani 1 1 d . . . . .
H65A H 0.113704 -0.136723 0.277589 0.032 Uiso 1 1 calc R U . . .
H65B H 0.231215 -0.089640 0.258974 0.032 Uiso 1 1 calc R U . . .
C66 C 0.2449(2) -0.21566(18) 0.28493(16) 0.0237(5) Uani 1 1 d . . . . .
H66A H 0.316181 -0.207845 0.255473 0.028 Uiso 1 1 calc R U . . .
H66B H 0.198579 -0.254964 0.274102 0.028 Uiso 1 1 calc R U . . .
B3 B 0.1690(2) -0.35449(17) 0.59609(16) 0.0142(5) Uani 1 1 d . . . . .
F7A F 0.4856(8) -0.1573(10) 0.9870(8) 0.052(3) Uani 0.55(3) 1 d D . P A 2
F8A F 0.4239(6) -0.2020(10) 1.1110(5) 0.057(3) Uani 0.55(3) 1 d D . P A 2
F9A F 0.4463(11) -0.0703(5) 1.0391(11) 0.057(3) Uani 0.55(3) 1 d D . P 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
Ag1 N2 2.242(2) . ?
Ag1 N4 2.266(2) . ?
Ag1 C21 2.252(3) . ?
Ag1 C22 2.262(3) . ?
F1 C8 1.342(3) . ?
F2 C8 1.339(3) . ?
F3 C8 1.340(3) . ?
F4 C4 1.349(3) . ?
F5 C4 1.337(3) . ?
F6 C4 1.336(3) . ?
N1 N2 1.359(3) . ?
N1 C3 1.347(3) . ?
N1 B1 1.589(3) . ?
N2 C1 1.338(3) . ?
N3 N4 1.361(3) . ?
N3 C7 1.350(3) . ?
N3 B1 1.588(3) . ?
N4 C5 1.333(3) . ?
C1 C2 1.393(3) . ?
C1 C4 1.483(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9500 . ?
C5 C6 1.388(4) . ?
C5 C8 1.488(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(3) . ?
C7 H7 0.9500 . ?
C9 C10 1.402(3) . ?
C9 C14 1.406(3) . ?
C9 B1 1.621(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(3) . ?
C15 C20 1.396(3) . ?
C15 B1 1.612(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.347(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
Ag2 N6 2.243(2) . ?
Ag2 N8 2.243(2) . ?
Ag2 C43 2.262(3) . ?
Ag2 C44 2.241(3) . ?
F7 C26 1.318(5) . ?
F8 C26 1.327(5) . ?
F9 C26 1.313(5) . ?
F10 C30 1.322(4) . ?
F11 C30 1.336(3) . ?
F12 C30 1.324(3) . ?
N5 N6 1.360(3) . ?
N5 C25 1.348(3) . ?
N5 B2 1.590(3) . ?
N6 C23 1.337(3) . ?
N7 N8 1.358(3) . ?
N7 C29 1.347(3) . ?
N7 B2 1.589(3) . ?
N8 C27 1.331(3) . ?
C23 C24 1.386(4) . ?
C23 C26 1.485(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(3) . ?
C25 H25 0.9500 . ?
C26 F7A 1.310(5) . ?
C26 F8A 1.324(5) . ?
C26 F9A 1.317(5) . ?
C27 C28 1.389(3) . ?
C27 C30 1.487(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(4) . ?
C29 H29 0.9500 . ?
C31 C32 1.397(3) . ?
C31 C36 1.409(3) . ?
C31 B2 1.621(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(3) . ?
C37 C42 1.408(3) . ?
C37 B2 1.612(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.398(4) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.352(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
Ag3 N10 2.236(2) . ?
Ag3 N12 2.272(2) . ?
Ag3 C65 2.254(3) . ?
Ag3 C66 2.266(3) . ?
F13 C48 1.327(3) . ?
F14 C48 1.338(4) . ?
F15 C48 1.314(4) . ?
F16 C52 1.344(3) . ?
F17 C52 1.338(3) . ?
F18 C52 1.329(3) . ?
N9 N10 1.356(3) . ?
N9 C47 1.355(3) . ?
N9 B3 1.584(3) . ?
N10 C45 1.335(3) . ?
N11 N12 1.356(3) . ?
N11 C51 1.350(3) . ?
N11 B3 1.581(3) . ?
N12 C49 1.336(3) . ?
C45 C46 1.389(4) . ?
C45 C48 1.488(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.371(4) . ?
C47 H47 0.9500 . ?
C49 C50 1.385(4) . ?
C49 C52 1.490(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(4) . ?
C51 H51 0.9500 . ?
C53 C54 1.397(3) . ?
C53 C58 1.403(3) . ?
C53 B3 1.627(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.398(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.382(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.389(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.395(3) . ?
C59 C64 1.403(3) . ?
C59 B3 1.614(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.392(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.383(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.389(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.389(3) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.351(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?

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
N2 Ag1 N4 84.45(7) . . ?
N2 Ag1 C21 119.35(9) . . ?
N2 Ag1 C22 153.85(10) . . ?
C21 Ag1 N4 155.49(10) . . ?
C21 Ag1 C22 34.72(11) . . ?
C22 Ag1 N4 121.70(10) . . ?
N2 N1 B1 120.52(18) . . ?
C3 N1 N2 109.79(19) . . ?
C3 N1 B1 129.66(19) . . ?
N1 N2 Ag1 115.20(14) . . ?
C1 N2 Ag1 139.10(16) . . ?
C1 N2 N1 105.69(19) . . ?
N4 N3 B1 120.85(19) . . ?
C7 N3 N4 109.45(19) . . ?
C7 N3 B1 128.7(2) . . ?
N3 N4 Ag1 114.32(14) . . ?
C5 N4 Ag1 137.37(17) . . ?
C5 N4 N3 105.98(19) . . ?
N2 C1 C2 111.6(2) . . ?
N2 C1 C4 120.5(2) . . ?
C2 C1 C4 127.9(2) . . ?
C1 C2 H2 128.1 . . ?
C3 C2 C1 103.7(2) . . ?
C3 C2 H2 128.1 . . ?
N1 C3 C2 109.2(2) . . ?
N1 C3 H3 125.4 . . ?
C2 C3 H3 125.4 . . ?
F4 C4 C1 112.7(2) . . ?
F5 C4 F4 106.3(2) . . ?
F5 C4 C1 111.2(2) . . ?
F6 C4 F4 105.9(2) . . ?
F6 C4 F5 107.4(2) . . ?
F6 C4 C1 112.9(2) . . ?
N4 C5 C6 111.8(2) . . ?
N4 C5 C8 120.8(2) . . ?
C6 C5 C8 127.4(2) . . ?
C5 C6 H6 128.1 . . ?
C7 C6 C5 103.8(2) . . ?
C7 C6 H6 128.1 . . ?
N3 C7 C6 109.0(2) . . ?
N3 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
F1 C8 C5 112.2(2) . . ?
F2 C8 F1 106.5(2) . . ?
F2 C8 F3 107.4(2) . . ?
F2 C8 C5 110.9(2) . . ?
F3 C8 F1 106.5(2) . . ?
F3 C8 C5 113.0(2) . . ?
C10 C9 C14 116.4(2) . . ?
C10 C9 B1 121.7(2) . . ?
C14 C9 B1 121.8(2) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.0(2) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.0 . . ?
C13 C14 C9 122.0(2) . . ?
C13 C14 H14 119.0 . . ?
C16 C15 B1 121.8(2) . . ?
C20 C15 C16 116.2(2) . . ?
C20 C15 B1 121.9(2) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.5(2) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(2) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.0 . . ?
C19 C20 C15 122.1(2) . . ?
C19 C20 H20 119.0 . . ?
Ag1 C21 H21A 116.2 . . ?
Ag1 C21 H21B 116.2 . . ?
H21A C21 H21B 113.2 . . ?
C22 C21 Ag1 73.04(17) . . ?
C22 C21 H21A 116.2 . . ?
C22 C21 H21B 116.2 . . ?
Ag1 C22 H22A 116.3 . . ?
Ag1 C22 H22B 116.3 . . ?
C21 C22 Ag1 72.24(17) . . ?
C21 C22 H22A 116.3 . . ?
C21 C22 H22B 116.3 . . ?
H22A C22 H22B 113.3 . . ?
N1 B1 C9 108.82(18) . . ?
N1 B1 C15 108.23(18) . . ?
N3 B1 N1 107.42(18) . . ?
N3 B1 C9 107.28(18) . . ?
N3 B1 C15 109.20(19) . . ?
C15 B1 C9 115.61(19) . . ?
N6 Ag2 C43 120.89(10) . . ?
N8 Ag2 N6 85.75(7) . . ?
N8 Ag2 C43 153.31(10) . . ?
C44 Ag2 N6 155.64(11) . . ?
C44 Ag2 N8 118.54(11) . . ?
C44 Ag2 C43 34.93(12) . . ?
N6 N5 B2 121.28(19) . . ?
C25 N5 N6 109.85(19) . . ?
C25 N5 B2 128.3(2) . . ?
N5 N6 Ag2 114.69(14) . . ?
C23 N6 Ag2 137.88(17) . . ?
C23 N6 N5 105.7(2) . . ?
N8 N7 B2 118.98(18) . . ?
C29 N7 N8 109.49(19) . . ?
C29 N7 B2 130.6(2) . . ?
N7 N8 Ag2 116.61(14) . . ?
C27 N8 Ag2 137.10(17) . . ?
C27 N8 N7 106.3(2) . . ?
N6 C23 C24 111.7(2) . . ?
N6 C23 C26 120.7(2) . . ?
C24 C23 C26 127.7(2) . . ?
C23 C24 H24 128.0 . . ?
C25 C24 C23 104.0(2) . . ?
C25 C24 H24 128.0 . . ?
N5 C25 C24 108.7(2) . . ?
N5 C25 H25 125.6 . . ?
C24 C25 H25 125.6 . . ?
F7 C26 F8 103.4(7) . . ?
F7 C26 C23 113.7(7) . . ?
F8 C26 C23 110.8(4) . . ?
F9 C26 F7 105.3(10) . . ?
F9 C26 F8 108.5(6) . . ?
F9 C26 C23 114.4(8) . . ?
F7A C26 C23 113.1(6) . . ?
F7A C26 F8A 108.9(6) . . ?
F7A C26 F9A 104.6(7) . . ?
F8A C26 C23 112.0(4) . . ?
F9A C26 C23 112.3(6) . . ?
F9A C26 F8A 105.4(5) . . ?
N8 C27 C28 111.6(2) . . ?
N8 C27 C30 119.5(2) . . ?
C28 C27 C30 128.8(2) . . ?
C27 C28 H28 128.2 . . ?
C29 C28 C27 103.6(2) . . ?
C29 C28 H28 128.2 . . ?
N7 C29 C28 109.0(2) . . ?
N7 C29 H29 125.5 . . ?
C28 C29 H29 125.5 . . ?
F10 C30 F11 106.7(3) . . ?
F10 C30 F12 107.1(3) . . ?
F10 C30 C27 112.6(2) . . ?
F11 C30 C27 112.1(2) . . ?
F12 C30 F11 105.8(2) . . ?
F12 C30 C27 112.1(2) . . ?
C32 C31 C36 116.4(2) . . ?
C32 C31 B2 123.2(2) . . ?
C36 C31 B2 120.4(2) . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C33 122.1(2) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(2) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(2) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.0 . . ?
C35 C36 C31 121.9(2) . . ?
C35 C36 H36 119.0 . . ?
C38 C37 C42 116.1(2) . . ?
C38 C37 B2 121.2(2) . . ?
C42 C37 B2 122.6(2) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.8(2) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(2) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.4(2) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.4(2) . . ?
C42 C41 H41 120.3 . . ?
C37 C42 H42 118.7 . . ?
C41 C42 C37 122.7(2) . . ?
C41 C42 H42 118.7 . . ?
Ag2 C43 H43A 116.4 . . ?
Ag2 C43 H43B 116.4 . . ?
H43A C43 H43B 113.4 . . ?
C44 C43 Ag2 71.67(18) . . ?
C44 C43 H43A 116.4 . . ?
C44 C43 H43B 116.4 . . ?
Ag2 C44 H44A 116.2 . . ?
Ag2 C44 H44B 116.2 . . ?
C43 C44 Ag2 73.39(18) . . ?
C43 C44 H44A 116.2 . . ?
C43 C44 H44B 116.2 . . ?
H44A C44 H44B 113.2 . . ?
N5 B2 C31 108.39(18) . . ?
N5 B2 C37 107.69(19) . . ?
N7 B2 N5 107.82(18) . . ?
N7 B2 C31 106.29(19) . . ?
N7 B2 C37 111.16(19) . . ?
C37 B2 C31 115.24(19) . . ?
N10 Ag3 N12 85.94(7) . . ?
N10 Ag3 C65 116.17(9) . . ?
N10 Ag3 C66 149.84(9) . . ?
C65 Ag3 N12 157.17(9) . . ?
C65 Ag3 C66 34.78(10) . . ?
C66 Ag3 N12 123.98(9) . . ?
N10 N9 B3 119.73(19) . . ?
C47 N9 N10 109.4(2) . . ?
C47 N9 B3 130.4(2) . . ?
N9 N10 Ag3 115.08(15) . . ?
C45 N10 Ag3 139.02(17) . . ?
C45 N10 N9 105.9(2) . . ?
N12 N11 B3 120.40(18) . . ?
C51 N11 N12 109.3(2) . . ?
C51 N11 B3 129.4(2) . . ?
N11 N12 Ag3 113.94(14) . . ?
C49 N12 Ag3 136.80(17) . . ?
C49 N12 N11 106.34(19) . . ?
N10 C45 C46 111.8(2) . . ?
N10 C45 C48 118.6(2) . . ?
C46 C45 C48 129.6(2) . . ?
C45 C46 H46 128.1 . . ?
C47 C46 C45 103.8(2) . . ?
C47 C46 H46 128.1 . . ?
N9 C47 C46 109.1(2) . . ?
N9 C47 H47 125.4 . . ?
C46 C47 H47 125.4 . . ?
F13 C48 F14 105.5(2) . . ?
F13 C48 C45 112.0(3) . . ?
F14 C48 C45 112.2(2) . . ?
F15 C48 F13 107.9(3) . . ?
F15 C48 F14 106.7(3) . . ?
F15 C48 C45 112.2(3) . . ?
N12 C49 C50 111.4(2) . . ?
N12 C49 C52 120.5(2) . . ?
C50 C49 C52 128.1(2) . . ?
C49 C50 H50 128.0 . . ?
C51 C50 C49 104.0(2) . . ?
C51 C50 H50 128.0 . . ?
N11 C51 C50 109.0(2) . . ?
N11 C51 H51 125.5 . . ?
C50 C51 H51 125.5 . . ?
F16 C52 C49 112.3(2) . . ?
F17 C52 F16 105.7(2) . . ?
F17 C52 C49 112.8(2) . . ?
F18 C52 F16 106.8(2) . . ?
F18 C52 F17 107.3(2) . . ?
F18 C52 C49 111.4(2) . . ?
C54 C53 C58 116.4(2) . . ?
C54 C53 B3 122.4(2) . . ?
C58 C53 B3 121.0(2) . . ?
C53 C54 H54 119.0 . . ?
C53 C54 C55 122.0(2) . . ?
C55 C54 H54 119.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 119.9(2) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.5(2) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.2(2) . . ?
C58 C57 H57 119.9 . . ?
C53 C58 H58 119.0 . . ?
C57 C58 C53 122.0(2) . . ?
C57 C58 H58 119.0 . . ?
C60 C59 C64 116.7(2) . . ?
C60 C59 B3 121.6(2) . . ?
C64 C59 B3 121.6(2) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 C59 121.7(2) . . ?
C61 C60 H60 119.2 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.4(2) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 120.3 . . ?
C61 C62 C63 119.5(2) . . ?
C63 C62 H62 120.3 . . ?
C62 C63 H63 120.2 . . ?
C64 C63 C62 119.6(2) . . ?
C64 C63 H63 120.2 . . ?
C59 C64 H64 118.9 . . ?
C63 C64 C59 122.2(2) . . ?
C63 C64 H64 118.9 . . ?
Ag3 C65 H65A 116.2 . . ?
Ag3 C65 H65B 116.2 . . ?
H65A C65 H65B 113.2 . . ?
C66 C65 Ag3 73.12(16) . . ?
C66 C65 H65A 116.2 . . ?
C66 C65 H65B 116.2 . . ?
Ag3 C66 H66A 116.4 . . ?
Ag3 C66 H66B 116.4 . . ?
C65 C66 Ag3 72.10(16) . . ?
C65 C66 H66A 116.4 . . ?
C65 C66 H66B 116.4 . . ?
H66A C66 H66B 113.4 . . ?
N9 B3 C53 108.95(19) . . ?
N9 B3 C59 107.98(19) . . ?
N11 B3 N9 108.40(18) . . ?
N11 B3 C53 106.87(19) . . ?
N11 B3 C59 110.02(19) . . ?
C59 B3 C53 114.48(19) . . ?

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
Ag1 N2 C1 C2 179.60(18) . . . . ?
Ag1 N2 C1 C4 0.6(4) . . . . ?
Ag1 N4 C5 C6 159.76(19) . . . . ?
Ag1 N4 C5 C8 -21.8(4) . . . . ?
N1 N2 C1 C2 0.5(3) . . . . ?
N1 N2 C1 C4 -178.5(2) . . . . ?
N2 N1 C3 C2 0.7(3) . . . . ?
N2 N1 B1 N3 -64.3(2) . . . . ?
N2 N1 B1 C9 51.5(3) . . . . ?
N2 N1 B1 C15 177.86(18) . . . . ?
N2 C1 C2 C3 -0.1(3) . . . . ?
N2 C1 C4 F4 88.9(3) . . . . ?
N2 C1 C4 F5 -151.9(2) . . . . ?
N2 C1 C4 F6 -31.1(3) . . . . ?
N3 N4 C5 C6 -0.9(3) . . . . ?
N3 N4 C5 C8 177.5(2) . . . . ?
N4 N3 C7 C6 -1.1(3) . . . . ?
N4 N3 B1 N1 59.4(3) . . . . ?
N4 N3 B1 C9 -57.4(3) . . . . ?
N4 N3 B1 C15 176.56(19) . . . . ?
N4 C5 C6 C7 0.2(3) . . . . ?
N4 C5 C8 F1 -81.7(3) . . . . ?
N4 C5 C8 F2 159.3(2) . . . . ?
N4 C5 C8 F3 38.7(3) . . . . ?
C1 C2 C3 N1 -0.4(3) . . . . ?
C2 C1 C4 F4 -89.9(3) . . . . ?
C2 C1 C4 F5 29.3(3) . . . . ?
C2 C1 C4 F6 150.1(2) . . . . ?
C3 N1 N2 Ag1 179.91(14) . . . . ?
C3 N1 N2 C1 -0.7(2) . . . . ?
C3 N1 B1 N3 118.0(2) . . . . ?
C3 N1 B1 C9 -126.2(2) . . . . ?
C3 N1 B1 C15 0.2(3) . . . . ?
C4 C1 C2 C3 178.9(2) . . . . ?
C5 C6 C7 N3 0.5(3) . . . . ?
C6 C5 C8 F1 96.4(3) . . . . ?
C6 C5 C8 F2 -22.5(4) . . . . ?
C6 C5 C8 F3 -143.1(3) . . . . ?
C7 N3 N4 Ag1 -164.53(16) . . . . ?
C7 N3 N4 C5 1.2(3) . . . . ?
C7 N3 B1 N1 -133.1(2) . . . . ?
C7 N3 B1 C9 110.0(3) . . . . ?
C7 N3 B1 C15 -15.9(3) . . . . ?
C8 C5 C6 C7 -178.1(2) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
C10 C9 C14 C13 0.4(3) . . . . ?
C10 C9 B1 N1 -141.0(2) . . . . ?
C10 C9 B1 N3 -25.1(3) . . . . ?
C10 C9 B1 C15 97.0(3) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 C14 -1.8(4) . . . . ?
C12 C13 C14 C9 1.4(4) . . . . ?
C14 C9 C10 C11 -1.8(4) . . . . ?
C14 C9 B1 N1 42.0(3) . . . . ?
C14 C9 B1 N3 157.9(2) . . . . ?
C14 C9 B1 C15 -80.0(3) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C15 C20 C19 0.8(3) . . . . ?
C16 C15 B1 N1 64.0(3) . . . . ?
C16 C15 B1 N3 -52.7(3) . . . . ?
C16 C15 B1 C9 -173.7(2) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C18 C19 C20 C15 -0.1(4) . . . . ?
C20 C15 C16 C17 -0.7(4) . . . . ?
C20 C15 B1 N1 -115.1(2) . . . . ?
C20 C15 B1 N3 128.2(2) . . . . ?
C20 C15 B1 C9 7.2(3) . . . . ?
B1 N1 N2 Ag1 1.8(2) . . . . ?
B1 N1 N2 C1 -178.82(19) . . . . ?
B1 N1 C3 C2 178.6(2) . . . . ?
B1 N3 N4 Ag1 5.1(3) . . . . ?
B1 N3 N4 C5 170.9(2) . . . . ?
B1 N3 C7 C6 -169.7(2) . . . . ?
B1 C9 C10 C11 -179.0(2) . . . . ?
B1 C9 C14 C13 177.6(2) . . . . ?
B1 C15 C16 C17 -179.8(2) . . . . ?
B1 C15 C20 C19 179.9(2) . . . . ?
Ag2 N6 C23 C24 -163.08(19) . . . . ?
Ag2 N6 C23 C26 16.2(4) . . . . ?
Ag2 N8 C27 C28 177.31(18) . . . . ?
Ag2 N8 C27 C30 0.6(4) . . . . ?
N5 N6 C23 C24 0.3(3) . . . . ?
N5 N6 C23 C26 179.6(2) . . . . ?
N6 N5 C25 C24 1.0(3) . . . . ?
N6 N5 B2 N7 -59.2(3) . . . . ?
N6 N5 B2 C31 55.4(3) . . . . ?
N6 N5 B2 C37 -179.28(19) . . . . ?
N6 C23 C24 C25 0.2(3) . . . . ?
N6 C23 C26 F7 -46.8(12) . . . . ?
N6 C23 C26 F8 -162.7(13) . . . . ?
N6 C23 C26 F9 74.2(13) . . . . ?
N6 C23 C26 F7A -72.5(8) . . . . ?
N6 C23 C26 F8A 164.0(10) . . . . ?
N6 C23 C26 F9A 45.7(9) . . . . ?
N7 N8 C27 C28 -0.6(3) . . . . ?
N7 N8 C27 C30 -177.3(2) . . . . ?
N8 N7 C29 C28 -0.6(3) . . . . ?
N8 N7 B2 N5 67.0(2) . . . . ?
N8 N7 B2 C31 -49.1(2) . . . . ?
N8 N7 B2 C37 -175.19(19) . . . . ?
N8 C27 C28 C29 0.2(3) . . . . ?
N8 C27 C30 F10 70.2(3) . . . . ?
N8 C27 C30 F11 -50.1(3) . . . . ?
N8 C27 C30 F12 -169.0(2) . . . . ?
C23 C24 C25 N5 -0.7(3) . . . . ?
C24 C23 C26 F7 132.3(12) . . . . ?
C24 C23 C26 F8 16.4(13) . . . . ?
C24 C23 C26 F9 -106.7(13) . . . . ?
C24 C23 C26 F7A 106.6(8) . . . . ?
C24 C23 C26 F8A -16.9(10) . . . . ?
C24 C23 C26 F9A -135.2(9) . . . . ?
C25 N5 N6 Ag2 167.03(15) . . . . ?
C25 N5 N6 C23 -0.8(3) . . . . ?
C25 N5 B2 N7 130.0(2) . . . . ?
C25 N5 B2 C31 -115.4(2) . . . . ?
C25 N5 B2 C37 9.9(3) . . . . ?
C26 C23 C24 C25 -178.9(2) . . . . ?
C27 C28 C29 N7 0.2(3) . . . . ?
C28 C27 C30 F10 -105.9(3) . . . . ?
C28 C27 C30 F11 133.8(3) . . . . ?
C28 C27 C30 F12 15.0(4) . . . . ?
C29 N7 N8 Ag2 -177.69(15) . . . . ?
C29 N7 N8 C27 0.7(3) . . . . ?
C29 N7 B2 N5 -125.1(2) . . . . ?
C29 N7 B2 C31 118.9(3) . . . . ?
C29 N7 B2 C37 -7.2(3) . . . . ?
C30 C27 C28 C29 176.6(3) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C32 C31 C36 C35 -1.1(4) . . . . ?
C32 C31 B2 N5 23.2(3) . . . . ?
C32 C31 B2 N7 138.9(2) . . . . ?
C32 C31 B2 C37 -97.5(3) . . . . ?
C32 C33 C34 C35 -1.2(4) . . . . ?
C33 C34 C35 C36 1.3(4) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C36 C31 C32 C33 1.2(3) . . . . ?
C36 C31 B2 N5 -156.8(2) . . . . ?
C36 C31 B2 N7 -41.1(3) . . . . ?
C36 C31 B2 C37 82.5(3) . . . . ?
C37 C38 C39 C40 0.0(4) . . . . ?
C38 C37 C42 C41 -0.1(4) . . . . ?
C38 C37 B2 N5 -111.1(2) . . . . ?
C38 C37 B2 N7 131.0(2) . . . . ?
C38 C37 B2 C31 10.0(3) . . . . ?
C38 C39 C40 C41 -0.1(4) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
C40 C41 C42 C37 0.0(4) . . . . ?
C42 C37 C38 C39 0.1(3) . . . . ?
C42 C37 B2 N5 64.7(3) . . . . ?
C42 C37 B2 N7 -53.2(3) . . . . ?
C42 C37 B2 C31 -174.2(2) . . . . ?
B2 N5 N6 Ag2 -5.3(3) . . . . ?
B2 N5 N6 C23 -173.1(2) . . . . ?
B2 N5 C25 C24 172.6(2) . . . . ?
B2 N7 N8 Ag2 -7.4(2) . . . . ?
B2 N7 N8 C27 171.02(19) . . . . ?
B2 N7 C29 C28 -169.4(2) . . . . ?
B2 C31 C32 C33 -178.7(2) . . . . ?
B2 C31 C36 C35 178.9(2) . . . . ?
B2 C37 C38 C39 176.1(2) . . . . ?
B2 C37 C42 C41 -176.1(2) . . . . ?
Ag3 N10 C45 C46 -177.81(19) . . . . ?
Ag3 N10 C45 C48 3.9(4) . . . . ?
Ag3 N12 C49 C50 -157.67(19) . . . . ?
Ag3 N12 C49 C52 24.0(4) . . . . ?
N9 N10 C45 C46 0.2(3) . . . . ?
N9 N10 C45 C48 -178.2(2) . . . . ?
N10 N9 C47 C46 0.2(3) . . . . ?
N10 N9 B3 N11 69.5(2) . . . . ?
N10 N9 B3 C53 -46.4(3) . . . . ?
N10 N9 B3 C59 -171.30(19) . . . . ?
N10 C45 C46 C47 -0.1(3) . . . . ?
N10 C45 C48 F13 179.1(2) . . . . ?
N10 C45 C48 F14 60.6(3) . . . . ?
N10 C45 C48 F15 -59.4(4) . . . . ?
N11 N12 C49 C50 0.7(3) . . . . ?
N11 N12 C49 C52 -177.5(2) . . . . ?
N12 N11 C51 C50 1.3(3) . . . . ?
N12 N11 B3 N9 -58.0(3) . . . . ?
N12 N11 B3 C53 59.2(3) . . . . ?
N12 N11 B3 C59 -175.91(19) . . . . ?
N12 C49 C50 C51 0.0(3) . . . . ?
N12 C49 C52 F16 59.9(3) . . . . ?
N12 C49 C52 F17 -59.5(3) . . . . ?
N12 C49 C52 F18 179.7(2) . . . . ?
C45 C46 C47 N9 -0.1(3) . . . . ?
C46 C45 C48 F13 1.1(4) . . . . ?
C46 C45 C48 F14 -117.4(3) . . . . ?
C46 C45 C48 F15 122.6(3) . . . . ?
C47 N9 N10 Ag3 178.33(15) . . . . ?
C47 N9 N10 C45 -0.2(3) . . . . ?
C47 N9 B3 N11 -119.4(2) . . . . ?
C47 N9 B3 C53 124.7(2) . . . . ?
C47 N9 B3 C59 -0.2(3) . . . . ?
C48 C45 C46 C47 178.1(3) . . . . ?
C49 C50 C51 N11 -0.8(3) . . . . ?
C50 C49 C52 F16 -118.1(3) . . . . ?
C50 C49 C52 F17 122.5(3) . . . . ?
C50 C49 C52 F18 1.7(4) . . . . ?
C51 N11 N12 Ag3 162.78(15) . . . . ?
C51 N11 N12 C49 -1.2(3) . . . . ?
C51 N11 B3 N9 133.8(2) . . . . ?
C51 N11 B3 C53 -108.9(3) . . . . ?
C51 N11 B3 C59 16.0(3) . . . . ?
C52 C49 C50 C51 178.1(3) . . . . ?
C53 C54 C55 C56 -0.8(4) . . . . ?
C54 C53 C58 C57 -0.5(4) . . . . ?
C54 C53 B3 N9 -36.3(3) . . . . ?
C54 C53 B3 N11 -153.2(2) . . . . ?
C54 C53 B3 C59 84.7(3) . . . . ?
C54 C55 C56 C57 -0.2(4) . . . . ?
C55 C56 C57 C58 0.8(4) . . . . ?
C56 C57 C58 C53 -0.5(4) . . . . ?
C58 C53 C54 C55 1.1(4) . . . . ?
C58 C53 B3 N9 148.2(2) . . . . ?
C58 C53 B3 N11 31.2(3) . . . . ?
C58 C53 B3 C59 -90.8(3) . . . . ?
C59 C60 C61 C62 0.6(4) . . . . ?
C60 C59 C64 C63 -0.9(4) . . . . ?
C60 C59 B3 N9 113.1(2) . . . . ?
C60 C59 B3 N11 -128.8(2) . . . . ?
C60 C59 B3 C53 -8.5(3) . . . . ?
C60 C61 C62 C63 -0.6(4) . . . . ?
C61 C62 C63 C64 -0.1(4) . . . . ?
C62 C63 C64 C59 0.9(4) . . . . ?
C64 C59 C60 C61 0.2(4) . . . . ?
C64 C59 B3 N9 -62.8(3) . . . . ?
C64 C59 B3 N11 55.3(3) . . . . ?
C64 C59 B3 C53 175.7(2) . . . . ?
B3 N9 N10 Ag3 -8.9(2) . . . . ?
B3 N9 N10 C45 172.6(2) . . . . ?
B3 N9 C47 C46 -171.6(2) . . . . ?
B3 N11 N12 Ag3 -7.5(2) . . . . ?
B3 N11 N12 C49 -171.5(2) . . . . ?
B3 N11 C51 C50 170.4(2) . . . . ?
B3 C53 C54 C55 -174.6(2) . . . . ?
B3 C53 C58 C57 175.3(2) . . . . ?
B3 C59 C60 C61 -175.9(2) . . . . ?
B3 C59 C64 C63 175.1(2) . . . . ?

_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_dia56a_a
_database_code_depnum_ccdc_archive 'CCDC 2498968'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2025-10-30 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;
_audit_creation_date             2022-06-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Ag B F6 N2, C H2 Cl2'
_chemical_formula_sum            'C27 H22 Ag B Cl2 F6 N2'
_chemical_formula_weight         678.04
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.9889(12)
_cell_length_b                   16.2352(13)
_cell_length_c                   10.0306(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.3820(10)
_cell_angle_gamma                90
_cell_volume                     2603.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    99.98
_cell_measurement_theta_max      30.99
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.629
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0882 before and 0.0291 after correction.
The Ratio of minimum to maximum transmission is 0.8393.
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    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.157
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29779
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.000
_diffrn_reflns_theta_min         1.788
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'Bruker ApexII'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker ApexII'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7351
_reflns_number_total             7804
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.040
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         7804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0202
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+2.1563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0497
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_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
Ag Ag 0.34565(2) 0.43182(2) 0.17515(2) 0.01192(3) Uani 1 1 d . . . . .
F1 F 0.53175(5) 0.44814(5) 0.22151(8) 0.02149(16) Uani 1 1 d . . . . .
F2 F 0.61837(5) 0.38259(5) 0.35118(8) 0.02042(16) Uani 1 1 d . . . . .
F3 F 0.52666(5) 0.31576(5) 0.23297(8) 0.02079(16) Uani 1 1 d . . . . .
F4 F 0.43213(5) 0.58476(5) 0.07960(8) 0.02160(16) Uani 1 1 d . . . . .
F5 F 0.31637(5) 0.60311(5) -0.03098(8) 0.02226(17) Uani 1 1 d . . . . .
F6 F 0.38749(6) 0.70763(5) 0.03985(9) 0.02529(18) Uani 1 1 d . . . . .
N1 N 0.40010(6) 0.41325(6) 0.38482(10) 0.01114(17) Uani 1 1 d . . . . .
N2 N 0.30365(6) 0.55589(6) 0.25449(10) 0.01141(18) Uani 1 1 d . . . . .
C1 C 0.34068(7) 0.41872(7) 0.47928(11) 0.0110(2) Uani 1 1 d . . . . .
C2 C 0.47815(7) 0.38942(7) 0.41894(12) 0.0122(2) Uani 1 1 d . . . . .
C3 C 0.50384(8) 0.36691(8) 0.54639(12) 0.0156(2) Uani 1 1 d . . . . .
H3 H 0.560264 0.352466 0.566951 0.019 Uiso 1 1 calc R U . . .
C4 C 0.44291(8) 0.36648(8) 0.64293(12) 0.0167(2) Uani 1 1 d . . . . .
H4 H 0.456280 0.348866 0.731213 0.020 Uiso 1 1 calc R U . . .
C5 C 0.36248(8) 0.39200(8) 0.60905(12) 0.0142(2) Uani 1 1 d . . . . .
H5 H 0.320928 0.391447 0.675164 0.017 Uiso 1 1 calc R U . . .
C6 C 0.53863(7) 0.38449(8) 0.30622(12) 0.0146(2) Uani 1 1 d . . . . .
C7 C 0.26135(7) 0.54824(7) 0.36988(11) 0.0113(2) Uani 1 1 d . . . . .
C8 C 0.31538(7) 0.63076(7) 0.20085(12) 0.0128(2) Uani 1 1 d . . . . .
C9 C 0.28512(8) 0.70315(8) 0.25311(13) 0.0160(2) Uani 1 1 d . . . . .
H9 H 0.294568 0.754779 0.211523 0.019 Uiso 1 1 calc R U . . .
C10 C 0.23998(8) 0.69690(8) 0.36995(13) 0.0170(2) Uani 1 1 d . . . . .
H10 H 0.217065 0.744697 0.409727 0.020 Uiso 1 1 calc R U . . .
C11 C 0.22900(8) 0.62033(7) 0.42716(12) 0.0146(2) Uani 1 1 d . . . . .
H11 H 0.198801 0.616237 0.507309 0.017 Uiso 1 1 calc R U . . .
C12 C 0.36282(8) 0.63157(8) 0.07264(12) 0.0153(2) Uani 1 1 d . . . . .
C13 C 0.20897(7) 0.39486(7) 0.31463(11) 0.0116(2) Uani 1 1 d . . . . .
C14 C 0.21950(8) 0.30884(7) 0.32006(12) 0.0151(2) Uani 1 1 d . . . . .
H14 H 0.253703 0.286059 0.389487 0.018 Uiso 1 1 calc R U . . .
C15 C 0.18158(8) 0.25571(8) 0.22732(14) 0.0181(2) Uani 1 1 d . . . . .
H15 H 0.189783 0.197923 0.234840 0.022 Uiso 1 1 calc R U . . .
C16 C 0.13177(8) 0.28743(8) 0.12387(13) 0.0191(2) Uani 1 1 d . . . . .
H16 H 0.106313 0.251671 0.059857 0.023 Uiso 1 1 calc R U . . .
C17 C 0.11971(9) 0.37207(8) 0.11533(13) 0.0190(2) Uani 1 1 d . . . . .
H17 H 0.085615 0.394352 0.045336 0.023 Uiso 1 1 calc R U . . .
C18 C 0.15754(8) 0.42444(8) 0.20928(13) 0.0153(2) Uani 1 1 d . . . . .
H18 H 0.148238 0.482072 0.201853 0.018 Uiso 1 1 calc R U . . .
C19 C 0.18365(7) 0.46091(7) 0.55683(12) 0.0123(2) Uani 1 1 d . . . . .
C20 C 0.10004(8) 0.43556(7) 0.54337(13) 0.0148(2) Uani 1 1 d . . . . .
H20 H 0.081648 0.410493 0.462255 0.018 Uiso 1 1 calc R U . . .
C21 C 0.04281(8) 0.44591(8) 0.64529(14) 0.0183(2) Uani 1 1 d . . . . .
H21 H -0.013684 0.429215 0.631552 0.022 Uiso 1 1 calc R U . . .
C22 C 0.06788(8) 0.48032(8) 0.76606(13) 0.0192(2) Uani 1 1 d . . . . .
H22 H 0.029250 0.486367 0.835876 0.023 Uiso 1 1 calc R U . . .
C23 C 0.15051(8) 0.50592(8) 0.78374(13) 0.0176(2) Uani 1 1 d . . . . .
H23 H 0.168746 0.529246 0.866292 0.021 Uiso 1 1 calc R U . . .
C24 C 0.20644(8) 0.49729(8) 0.68024(12) 0.0147(2) Uani 1 1 d . . . . .
H24 H 0.262106 0.516668 0.693254 0.018 Uiso 1 1 calc R U . . .
C25 C 0.37029(9) 0.33536(9) 0.01691(13) 0.0203(3) Uani 1 1 d . . . . .
H25A H 0.3408(13) 0.2885(13) 0.051(2) 0.031(5) Uiso 1 1 d . . . . .
H25B H 0.4297(14) 0.3313(13) 0.019(2) 0.036(5) Uiso 1 1 d . . . . .
C26 C 0.33005(10) 0.39836(9) -0.04379(13) 0.0218(3) Uani 1 1 d . . . . .
H26A H 0.3584(14) 0.4396(13) -0.087(2) 0.034(5) Uiso 1 1 d . . . . .
H26B H 0.2700(14) 0.3975(13) -0.057(2) 0.034(5) Uiso 1 1 d . . . . .
B B 0.24789(8) 0.45496(8) 0.43233(13) 0.0109(2) Uani 1 1 d . . . . .
Cl1 Cl 0.06624(3) 0.81648(2) 0.16020(5) 0.03842(10) Uani 1 1 d . . . . .
Cl2 Cl 0.09223(2) 0.64977(3) 0.05946(5) 0.03404(9) Uani 1 1 d . . . . .
C27 C 0.04187(10) 0.71196(9) 0.17771(16) 0.0252(3) Uani 1 1 d . . . . .
H27A H -0.019418 0.704662 0.167432 0.030 Uiso 1 1 calc R U . . .
H27B H 0.058728 0.693613 0.268569 0.030 Uiso 1 1 calc R U . . .


_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
Ag N1 2.2767(10) . ?
Ag N2 2.2732(10) . ?
Ag C13 2.6908(11) . ?
Ag C25 2.2710(13) . ?
Ag C26 2.2701(13) . ?
F1 C6 1.3407(15) . ?
F2 C6 1.3424(14) . ?
F3 C6 1.3472(14) . ?
F4 C12 1.3442(15) . ?
F5 C12 1.3447(15) . ?
F6 C12 1.3396(14) . ?
N1 C1 1.3607(15) . ?
N1 C2 1.3431(15) . ?
N2 C7 1.3603(15) . ?
N2 C8 1.3442(15) . ?
C1 C5 1.4079(16) . ?
C1 B 1.6540(17) . ?
C2 C3 1.3825(17) . ?
C2 C6 1.5076(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3900(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3856(17) . ?
C5 H5 0.9500 . ?
C7 C11 1.4077(16) . ?
C7 B 1.6548(17) . ?
C8 C9 1.3792(17) . ?
C8 C12 1.5089(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.3949(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.3823(17) . ?
C11 H11 0.9500 . ?
C13 C14 1.4075(16) . ?
C13 C18 1.4077(16) . ?
C13 B 1.6425(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.3964(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.3915(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.3899(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.3963(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.4021(17) . ?
C19 C24 1.4114(17) . ?
C19 B 1.6388(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.3985(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.3922(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.3935(17) . ?
C24 H24 0.9500 . ?
C25 H25A 0.96(2) . ?
C25 H25B 0.95(2) . ?
C25 C26 1.346(2) . ?
C26 H26A 0.92(2) . ?
C26 H26B 0.97(2) . ?
Cl1 C27 1.7508(15) . ?
Cl2 C27 1.7666(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?

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
N1 Ag C13 77.73(4) . . ?
N2 Ag N1 84.46(4) . . ?
N2 Ag C13 76.42(4) . . ?
C25 Ag N1 119.04(4) . . ?
C25 Ag N2 155.99(4) . . ?
C25 Ag C13 111.49(5) . . ?
C26 Ag N1 153.19(5) . . ?
C26 Ag N2 121.62(4) . . ?
C26 Ag C13 112.21(5) . . ?
C26 Ag C25 34.49(5) . . ?
C1 N1 Ag 112.13(8) . . ?
C2 N1 Ag 127.29(8) . . ?
C2 N1 C1 120.09(10) . . ?
C7 N2 Ag 111.97(7) . . ?
C8 N2 Ag 128.02(8) . . ?
C8 N2 C7 120.01(10) . . ?
N1 C1 C5 117.54(11) . . ?
N1 C1 B 117.48(10) . . ?
C5 C1 B 124.98(10) . . ?
N1 C2 C3 124.42(11) . . ?
N1 C2 C6 115.66(10) . . ?
C3 C2 C6 119.86(11) . . ?
C2 C3 H3 121.7 . . ?
C2 C3 C4 116.62(11) . . ?
C4 C3 H3 121.7 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.31(11) . . ?
C5 C4 H4 120.3 . . ?
C1 C5 H5 119.1 . . ?
C4 C5 C1 121.77(11) . . ?
C4 C5 H5 119.1 . . ?
F1 C6 F2 107.07(10) . . ?
F1 C6 F3 106.52(10) . . ?
F1 C6 C2 112.95(10) . . ?
F2 C6 F3 106.59(10) . . ?
F2 C6 C2 111.74(10) . . ?
F3 C6 C2 111.58(10) . . ?
N2 C7 C11 117.80(11) . . ?
N2 C7 B 118.52(10) . . ?
C11 C7 B 123.64(10) . . ?
N2 C8 C9 124.39(11) . . ?
N2 C8 C12 115.27(10) . . ?
C9 C8 C12 120.31(11) . . ?
C8 C9 H9 121.6 . . ?
C8 C9 C10 116.79(11) . . ?
C10 C9 H9 121.6 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.19(11) . . ?
C11 C10 H10 120.4 . . ?
C7 C11 H11 119.1 . . ?
C10 C11 C7 121.78(11) . . ?
C10 C11 H11 119.1 . . ?
F4 C12 F5 106.57(10) . . ?
F4 C12 C8 112.43(10) . . ?
F5 C12 C8 112.09(10) . . ?
F6 C12 F4 106.66(10) . . ?
F6 C12 F5 106.70(10) . . ?
F6 C12 C8 111.98(10) . . ?
C14 C13 Ag 98.26(8) . . ?
C14 C13 C18 115.77(11) . . ?
C14 C13 B 121.25(10) . . ?
C18 C13 Ag 90.04(7) . . ?
C18 C13 B 122.76(10) . . ?
B C13 Ag 86.73(6) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 C13 122.52(12) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.97(12) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.21(12) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.22(12) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 118.8 . . ?
C17 C18 C13 122.31(12) . . ?
C17 C18 H18 118.8 . . ?
C20 C19 C24 115.64(11) . . ?
C20 C19 B 121.52(11) . . ?
C24 C19 B 122.66(10) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.23(12) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.49(12) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.06(12) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.94(12) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 118.7 . . ?
C23 C24 C19 122.59(12) . . ?
C23 C24 H24 118.7 . . ?
Ag C25 H25A 101.8(12) . . ?
Ag C25 H25B 103.0(13) . . ?
H25A C25 H25B 115.9(18) . . ?
C26 C25 Ag 72.72(8) . . ?
C26 C25 H25A 121.8(12) . . ?
C26 C25 H25B 121.8(13) . . ?
Ag C26 H26A 103.6(13) . . ?
Ag C26 H26B 103.0(12) . . ?
C25 C26 Ag 72.79(8) . . ?
C25 C26 H26A 121.9(13) . . ?
C25 C26 H26B 121.0(13) . . ?
H26A C26 H26B 116.4(18) . . ?
C1 B C7 108.03(9) . . ?
C13 B C1 108.36(9) . . ?
C13 B C7 108.79(9) . . ?
C19 B C1 112.23(9) . . ?
C19 B C7 108.91(9) . . ?
C19 B C13 110.44(9) . . ?
Cl1 C27 Cl2 112.36(8) . . ?
Cl1 C27 H27A 109.1 . . ?
Cl1 C27 H27B 109.1 . . ?
Cl2 C27 H27A 109.1 . . ?
Cl2 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?

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
Ag N1 C1 C5 167.30(8) . . . . ?
Ag N1 C1 B -11.81(12) . . . . ?
Ag N1 C2 C3 -169.45(9) . . . . ?
Ag N1 C2 C6 7.93(15) . . . . ?
Ag N2 C7 C11 -177.65(8) . . . . ?
Ag N2 C7 B 0.29(12) . . . . ?
Ag N2 C8 C9 177.55(9) . . . . ?
Ag N2 C8 C12 -0.41(15) . . . . ?
Ag C13 C14 C15 -94.07(12) . . . . ?
Ag C13 C18 C17 98.75(12) . . . . ?
Ag C13 B C1 -58.95(8) . . . . ?
Ag C13 B C7 58.26(8) . . . . ?
Ag C13 B C19 177.75(8) . . . . ?
N1 C1 C5 C4 4.51(18) . . . . ?
N1 C1 B C7 -58.08(13) . . . . ?
N1 C1 B C13 59.62(13) . . . . ?
N1 C1 B C19 -178.16(10) . . . . ?
N1 C2 C3 C4 2.48(19) . . . . ?
N1 C2 C6 F1 42.28(15) . . . . ?
N1 C2 C6 F2 163.08(10) . . . . ?
N1 C2 C6 F3 -77.70(13) . . . . ?
N2 C7 C11 C10 -0.59(18) . . . . ?
N2 C7 B C1 66.44(13) . . . . ?
N2 C7 B C13 -50.99(13) . . . . ?
N2 C7 B C19 -171.42(10) . . . . ?
N2 C8 C9 C10 0.44(19) . . . . ?
N2 C8 C12 F4 -46.80(14) . . . . ?
N2 C8 C12 F5 73.23(14) . . . . ?
N2 C8 C12 F6 -166.87(11) . . . . ?
C1 N1 C2 C3 1.90(18) . . . . ?
C1 N1 C2 C6 179.27(10) . . . . ?
C2 N1 C1 C5 -5.27(16) . . . . ?
C2 N1 C1 B 175.62(10) . . . . ?
C2 C3 C4 C5 -3.18(18) . . . . ?
C3 C2 C6 F1 -140.22(12) . . . . ?
C3 C2 C6 F2 -19.42(16) . . . . ?
C3 C2 C6 F3 99.81(13) . . . . ?
C3 C4 C5 C1 -0.22(19) . . . . ?
C5 C1 B C7 122.88(12) . . . . ?
C5 C1 B C13 -119.42(12) . . . . ?
C5 C1 B C19 2.80(16) . . . . ?
C6 C2 C3 C4 -174.79(11) . . . . ?
C7 N2 C8 C9 -1.81(18) . . . . ?
C7 N2 C8 C12 -179.77(10) . . . . ?
C8 N2 C7 C11 1.81(16) . . . . ?
C8 N2 C7 B 179.74(10) . . . . ?
C8 C9 C10 C11 0.81(19) . . . . ?
C9 C8 C12 F4 135.15(12) . . . . ?
C9 C8 C12 F5 -104.82(13) . . . . ?
C9 C8 C12 F6 15.08(16) . . . . ?
C9 C10 C11 C7 -0.73(19) . . . . ?
C11 C7 B C1 -115.76(12) . . . . ?
C11 C7 B C13 126.82(12) . . . . ?
C11 C7 B C19 6.39(15) . . . . ?
C12 C8 C9 C10 178.31(11) . . . . ?
C13 C14 C15 C16 0.6(2) . . . . ?
C14 C13 C18 C17 -0.45(18) . . . . ?
C14 C13 B C1 38.73(14) . . . . ?
C14 C13 B C7 155.94(11) . . . . ?
C14 C13 B C19 -84.58(13) . . . . ?
C14 C15 C16 C17 -0.7(2) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C16 C17 C18 C13 0.3(2) . . . . ?
C18 C13 C14 C15 0.00(18) . . . . ?
C18 C13 B C1 -146.88(11) . . . . ?
C18 C13 B C7 -29.67(15) . . . . ?
C18 C13 B C19 89.81(13) . . . . ?
C19 C20 C21 C22 -1.61(19) . . . . ?
C20 C19 C24 C23 1.50(18) . . . . ?
C20 C19 B C1 -136.43(11) . . . . ?
C20 C19 B C7 104.00(12) . . . . ?
C20 C19 B C13 -15.41(15) . . . . ?
C20 C21 C22 C23 1.22(19) . . . . ?
C21 C22 C23 C24 0.49(19) . . . . ?
C22 C23 C24 C19 -1.91(19) . . . . ?
C24 C19 C20 C21 0.25(17) . . . . ?
C24 C19 B C1 48.55(15) . . . . ?
C24 C19 B C7 -71.01(14) . . . . ?
C24 C19 B C13 169.58(11) . . . . ?
B C1 C5 C4 -176.45(11) . . . . ?
B C7 C11 C10 -178.41(11) . . . . ?
B C13 C14 C15 174.76(11) . . . . ?
B C13 C18 C17 -175.12(12) . . . . ?
B C19 C20 C21 -175.09(11) . . . . ?
B C19 C24 C23 176.79(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#===END
