# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Com-1
_database_code_depnum_ccdc_archive 'CCDC 2492134'
loop_
_audit_author_name
_audit_author_address
'Bo Zhang'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2025-09-27 deposited with the CCDC.	2025-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H52 Ag6 Co2 I11 N13'
_chemical_formula_weight         3116.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   14.4809(13)
_cell_length_b                   14.4809(13)
_cell_length_c                   31.006(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5630.8(11)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2522
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      24.38

_exptl_crystal_description       block
_exptl_crystal_colour            dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.757
_exptl_crystal_F_000             4266
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.531
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8986
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.813
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2205
_reflns_number_gt                1503
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+113.9481P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2205
_refine_ls_number_parameters     141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.72018(7) 0.24998(7) 0.20401(3) 0.0507(3) Uani 1 1 d . . . . .
I1 I 0.6667 0.3333 0.12719(4) 0.0390(3) Uani 1 3 d S T P . .
I2 I 0.54018(6) 0.11853(6) 0.25248(3) 0.0505(2) Uani 1 1 d . . . . .
I3 I 0.8333 0.1667 0.1667 0.0818(5) Uani 1 2 d S . P . .
Co1 Co 1.0000 0.0000 0.38134(7) 0.0281(5) Uani 1 3 d S T P . .
N1 N 0.8898(7) 0.0247(7) 0.3467(3) 0.036(2) Uani 1 1 d . . . . .
N2 N 0.8569(6) -0.0917(6) 0.4158(3) 0.0321(19) Uani 1 1 d . . . . .
N3 N 0.6667 0.3333 0.3333 0.083(9) Uani 1 6 d S T P . .
H3A H 0.7322 0.3459 0.3389 0.124 Uiso 0.1667 1 d R U P . .
H3B H 0.6283 0.3136 0.3575 0.124 Uiso 0.1667 1 d R U P . .
H3C H 0.6700 0.3924 0.3231 0.124 Uiso 0.1667 1 d R U P . .
H3D H 0.6362 0.2815 0.3138 0.124 Uiso 0.1667 1 d R U P . .
C1 C 0.9122(10) 0.0798(9) 0.3098(3) 0.046(3) Uani 1 1 d . . . . .
H1 H 0.9809 0.1103 0.2987 0.056 Uiso 1 1 calc R U . . .
C2 C 0.8385(12) 0.0927(10) 0.2882(4) 0.062(4) Uani 1 1 d . . . . .
H2 H 0.8560 0.1318 0.2627 0.074 Uiso 1 1 calc R U . . .
C3 C 0.7393(13) 0.0475(12) 0.3043(5) 0.075(4) Uani 1 1 d . . . . .
H3 H 0.6873 0.0551 0.2898 0.090 Uiso 1 1 calc R U . . .
C4 C 0.7137(10) -0.0096(10) 0.3420(4) 0.060(3) Uani 1 1 d . . . . .
H4 H 0.6452 -0.0404 0.3533 0.072 Uiso 1 1 calc R U . . .
C5 C 0.7923(7) -0.0199(7) 0.3624(3) 0.034(2) Uani 1 1 d . . . . .
C6 C 0.7735(7) -0.0841(8) 0.4015(3) 0.034(2) Uani 1 1 d . . . . .
C7 C 0.6781(8) -0.1337(10) 0.4238(4) 0.060(4) Uani 1 1 d . . . . .
H7 H 0.6225 -0.1231 0.4154 0.072 Uiso 1 1 calc R U . . .
C8 C 0.6651(9) -0.1974(10) 0.4578(4) 0.061(4) Uani 1 1 d . . . . .
H8 H 0.6008 -0.2316 0.4726 0.073 Uiso 1 1 calc R U . . .
C9 C 0.7465(10) -0.2102(10) 0.4694(4) 0.061(3) Uani 1 1 d . . . . .
H9 H 0.7386 -0.2564 0.4918 0.073 Uiso 1 1 calc R U . . .
C10 C 0.8393(9) -0.1563(8) 0.4488(3) 0.045(3) Uani 1 1 d . . . . .
H10 H 0.8956 -0.1647 0.4583 0.054 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 I3 2.7309(9) . ?
Ag1 I2 2.7776(12) . ?
Ag1 I2 2.8438(12) 2_655 ?
Ag1 I1 2.9439(13) . ?
Ag1 Ag1 2.9963(15) 2_655 ?
Ag1 Ag1 2.9964(15) 3_665 ?
I1 Ag1 2.9440(13) 2_655 ?
I1 Ag1 2.9440(13) 3_665 ?
I2 Ag1 2.8438(12) 3_665 ?
I3 Ag1 2.7309(9) 13_655 ?
Co1 N2 2.108(8) . ?
Co1 N2 2.108(8) 3_765 ?
Co1 N2 2.108(8) 2_645 ?
Co1 N1 2.098(8) 2_645 ?
Co1 N1 2.098(8) . ?
Co1 N1 2.098(8) 3_765 ?
N1 C5 1.318(12) . ?
N1 C1 1.337(13) . ?
N2 C10 1.323(12) . ?
N2 C6 1.342(12) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8901 . ?
N3 H3C 0.8901 . ?
N3 H3D 0.8902 . ?
C1 C2 1.350(15) . ?
C1 H1 0.9300 . ?
C2 C3 1.343(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.467(14) . ?
C6 C7 1.382(14) . ?
C7 C8 1.349(16) . ?
C7 H7 0.9300 . ?
C8 C9 1.331(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.332(15) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I3 Ag1 I2 119.43(4) . . ?
I3 Ag1 I2 101.44(3) . 2_655 ?
I2 Ag1 I2 113.10(5) . 2_655 ?
I3 Ag1 I1 100.21(3) . . ?
I2 Ag1 I1 111.69(3) . . ?
I2 Ag1 I1 109.80(3) 2_655 . ?
I3 Ag1 Ag1 132.15(4) . 2_655 ?
I2 Ag1 Ag1 108.41(3) . 2_655 ?
I2 Ag1 Ag1 56.72(3) 2_655 2_655 ?
I1 Ag1 Ag1 59.411(18) . 2_655 ?
I3 Ag1 Ag1 149.57(3) . 3_665 ?
I2 Ag1 Ag1 58.87(3) . 3_665 ?
I2 Ag1 Ag1 106.66(3) 2_655 3_665 ?
I1 Ag1 Ag1 59.411(18) . 3_665 ?
Ag1 Ag1 Ag1 60.0 2_655 3_665 ?
Ag1 I1 Ag1 61.18(4) . 2_655 ?
Ag1 I1 Ag1 61.18(4) . 3_665 ?
Ag1 I1 Ag1 61.18(4) 2_655 3_665 ?
Ag1 I2 Ag1 64.41(4) . 3_665 ?
Ag1 I3 Ag1 180.0 . 13_655 ?
N2 Co1 N2 96.6(3) . 3_765 ?
N2 Co1 N2 96.6(3) . 2_645 ?
N2 Co1 N2 96.6(3) 3_765 2_645 ?
N2 Co1 N1 90.9(3) . 2_645 ?
N2 Co1 N1 170.7(3) 3_765 2_645 ?
N2 Co1 N1 77.0(3) 2_645 2_645 ?
N2 Co1 N1 77.0(3) . . ?
N2 Co1 N1 91.0(3) 3_765 . ?
N2 Co1 N1 170.7(3) 2_645 . ?
N1 Co1 N1 96.1(3) 2_645 . ?
N2 Co1 N1 170.7(3) . 3_765 ?
N2 Co1 N1 77.0(3) 3_765 3_765 ?
N2 Co1 N1 91.0(3) 2_645 3_765 ?
N1 Co1 N1 96.1(3) 2_645 3_765 ?
N1 Co1 N1 96.1(3) . 3_765 ?
C5 N1 C1 119.4(9) . . ?
C5 N1 Co1 116.5(7) . . ?
C1 N1 Co1 124.1(7) . . ?
C10 N2 C6 116.7(9) . . ?
C10 N2 Co1 128.3(7) . . ?
C6 N2 Co1 115.0(6) . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
H3A N3 H3D 109.5 . . ?
H3B N3 H3D 109.5 . . ?
H3C N3 H3D 109.5 . . ?
N1 C1 C2 122.3(12) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 118.3(13) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 120.8(12) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.1(13) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 121.2(10) . . ?
N1 C5 C6 115.5(8) . . ?
C4 C5 C6 123.3(10) . . ?
N2 C6 C7 119.9(10) . . ?
N2 C6 C5 115.8(8) . . ?
C7 C6 C5 124.3(10) . . ?
C8 C7 C6 120.5(11) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 118.5(11) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C10 C9 C8 119.4(12) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 124.6(11) . . ?
N2 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A I2 0.89 3.27 3.6903(9) 111.6 2_655
N3 H3A I2 0.89 3.21 3.6903(9) 116.6 18_545
N3 H3B I2 0.89 2.84 3.6903(9) 160.2 17
N3 H3C I2 0.89 2.97 3.6903(9) 139.5 3_665
N3 H3D I2 0.89 2.80 3.6903(9) 180.0 .
C1 H1 N1 0.93 2.68 3.238(14) 119.2 3_765
C2 H2 I3 0.93 3.07 3.928(12) 154.9 .

_refine_diff_density_max         0.830
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.178

####################################################################### 
# 
# 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_Com-2
_database_code_depnum_ccdc_archive 'CCDC 2492135'
loop_
_audit_author_name
_audit_author_address
'Bo Zhang'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2025-09-27 deposited with the CCDC.	2025-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H52 Ag6 Br11 N13 Ni2'
_chemical_formula_weight         2598.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   14.0354(11)
_cell_length_b                   14.0354(11)
_cell_length_c                   30.393(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5185.1(9)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3059
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      27.35

_exptl_crystal_description       block
_exptl_crystal_colour            pale-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.497
_exptl_crystal_F_000             3678
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    8.602
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9654
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.010
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2366
_reflns_number_gt                1736
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00058(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2366
_refine_ls_number_parameters     142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.80933(4) 0.42359(4) -0.03630(2) 0.05220(18) Uani 1 1 d . . . . .
Br1 Br 0.74749(5) 0.54030(5) -0.08365(2) 0.0587(2) Uani 1 1 d . . . . .
Br2 Br 1.0000 0.5000 0.0000 0.0808(4) Uani 1 2 d S . P . .
Br3 Br 0.6667 0.3333 0.03611(3) 0.0408(2) Uani 1 3 d S T P . .
Ni1 Ni 0.6667 0.3333 0.21083(3) 0.0248(2) Uani 1 3 d S T P . .
N1 N 0.7608(3) 0.4771(3) 0.24635(11) 0.0285(8) Uani 1 1 d . . . . .
N2 N 0.6427(3) 0.4447(3) 0.17575(11) 0.0299(9) Uani 1 1 d . . . . .
C1 C 0.7483(4) 0.5615(4) 0.23420(14) 0.0330(11) Uani 1 1 d . . . . .
C2 C 0.7998(5) 0.6596(4) 0.25671(17) 0.0474(14) Uani 1 1 d . . . . .
H2 H 0.7876 0.7167 0.2487 0.057 Uiso 1 1 calc R U . . .
C3 C 0.8680(5) 0.6729(5) 0.29046(18) 0.0555(16) Uani 1 1 d . . . . .
H3 H 0.9038 0.7391 0.3057 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8836(5) 0.5890(5) 0.30167(17) 0.0523(15) Uani 1 1 d . . . . .
H4 H 0.9318 0.5971 0.3242 0.063 Uiso 1 1 calc R U . . .
C5 C 0.8275(4) 0.4920(4) 0.27944(15) 0.0396(12) Uani 1 1 d . . . . .
H5 H 0.8368 0.4335 0.2880 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6830(4) 0.5432(4) 0.19427(14) 0.0327(11) Uani 1 1 d . . . . .
C7 C 0.6658(5) 0.6217(5) 0.17513(19) 0.0535(15) Uani 1 1 d . . . . .
H7 H 0.6922 0.6898 0.1886 0.064 Uiso 1 1 calc R U . . .
C8 C 0.6099(5) 0.6000(6) 0.13632(19) 0.0617(17) Uani 1 1 d . . . . .
H8 H 0.5975 0.6527 0.1232 0.074 Uiso 1 1 calc R U . . .
C9 C 0.5728(5) 0.5004(5) 0.11709(17) 0.0528(15) Uani 1 1 d . . . . .
H9 H 0.5366 0.4843 0.0901 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5895(4) 0.4255(4) 0.13795(15) 0.0406(12) Uani 1 1 d . . . . .
H10 H 0.5622 0.3565 0.1251 0.049 Uiso 1 1 calc R U . . .
N3 N 0.6667 0.3333 -0.1667 0.095(5) Uani 1 6 d S T P . .
H3A H 0.6336 0.2813 -0.1469 0.142 Uiso 0.1667 1 d R U P . .
H3B H 0.6147 0.3144 -0.1864 0.142 Uiso 0.1667 1 d R U P . .
H3C H 0.7254 0.3332 -0.1781 0.142 Uiso 0.1667 1 d R U P . .
H3D H 0.6874 0.3997 -0.1552 0.142 Uiso 0.1667 1 d R U 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
Ag1 Br2 2.5805(5) . ?
Ag1 Br1 2.6323(7) . ?
Ag1 Br1 2.7082(7) 3_665 ?
Ag1 Br3 2.8144(8) . ?
Ag1 Ag1 3.0384(8) 3_665 ?
Ag1 Ag1 3.0384(8) 2_655 ?
Br1 Ag1 2.7083(7) 2_655 ?
Br2 Ag1 2.5805(5) 10_765 ?
Br3 Ag1 2.8144(8) 3_665 ?
Br3 Ag1 2.8144(8) 2_655 ?
Ni1 N2 2.054(4) 3_665 ?
Ni1 N2 2.054(4) 2_655 ?
Ni1 N2 2.054(4) . ?
Ni1 N1 2.078(4) 3_665 ?
Ni1 N1 2.078(4) . ?
Ni1 N1 2.078(4) 2_655 ?
N1 C5 1.318(6) . ?
N1 C1 1.333(6) . ?
N2 C6 1.329(6) . ?
N2 C10 1.322(5) . ?
C1 C2 1.376(7) . ?
C1 C6 1.464(6) . ?
C2 C3 1.352(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.343(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.370(7) . ?
C7 C8 1.364(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.356(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.346(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
N3 H3A 0.8770 . ?
N3 H3B 0.8771 . ?
N3 H3C 0.8954 . ?
N3 H3D 0.8954 . ?

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
Br2 Ag1 Br1 124.84(2) . . ?
Br2 Ag1 Br1 101.94(2) . 3_665 ?
Br1 Ag1 Br1 110.64(3) . 3_665 ?
Br2 Ag1 Br3 102.083(18) . . ?
Br1 Ag1 Br3 109.02(2) . . ?
Br1 Ag1 Br3 106.87(2) 3_665 . ?
Br2 Ag1 Ag1 129.52(2) . 3_665 ?
Br1 Ag1 Ag1 105.63(2) . 3_665 ?
Br1 Ag1 Ag1 54.16(2) 3_665 3_665 ?
Br3 Ag1 Ag1 57.329(11) . 3_665 ?
Br2 Ag1 Ag1 150.953(15) . 2_655 ?
Br1 Ag1 Ag1 56.51(2) . 2_655 ?
Br1 Ag1 Ag1 103.726(19) 3_665 2_655 ?
Br3 Ag1 Ag1 57.329(11) . 2_655 ?
Ag1 Ag1 Ag1 60.0 3_665 2_655 ?
Ag1 Br1 Ag1 69.33(2) . 2_655 ?
Ag1 Br2 Ag1 180.0 . 10_765 ?
Ag1 Br3 Ag1 65.34(2) 3_665 . ?
Ag1 Br3 Ag1 65.34(2) 3_665 2_655 ?
Ag1 Br3 Ag1 65.34(2) . 2_655 ?
N2 Ni1 N2 95.50(14) 3_665 2_655 ?
N2 Ni1 N2 95.50(14) 3_665 . ?
N2 Ni1 N2 95.50(14) 2_655 . ?
N2 Ni1 N1 78.29(14) 3_665 3_665 ?
N2 Ni1 N1 91.37(14) 2_655 3_665 ?
N2 Ni1 N1 171.18(15) . 3_665 ?
N2 Ni1 N1 91.37(14) 3_665 . ?
N2 Ni1 N1 171.18(15) 2_655 . ?
N2 Ni1 N1 78.29(14) . . ?
N1 Ni1 N1 95.46(13) 3_665 . ?
N2 Ni1 N1 171.18(15) 3_665 2_655 ?
N2 Ni1 N1 78.29(14) 2_655 2_655 ?
N2 Ni1 N1 91.37(14) . 2_655 ?
N1 Ni1 N1 95.45(13) 3_665 2_655 ?
N1 Ni1 N1 95.45(13) . 2_655 ?
C5 N1 C1 118.0(4) . . ?
C5 N1 Ni1 127.3(3) . . ?
C1 N1 Ni1 114.6(3) . . ?
C6 N2 C10 118.9(4) . . ?
C6 N2 Ni1 115.2(3) . . ?
C10 N2 Ni1 125.9(3) . . ?
N1 C1 C2 121.0(4) . . ?
N1 C1 C6 115.0(4) . . ?
C2 C1 C6 123.9(5) . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.0(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 123.0(5) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
N2 C6 C7 120.1(5) . . ?
N2 C6 C1 115.9(4) . . ?
C7 C6 C1 123.9(5) . . ?
C8 C7 C6 120.0(5) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 119.0(5) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 118.4(5) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N2 C10 C9 123.5(5) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
H3A N3 H3B 101.7 . . ?
H3A N3 H3C 111.6 . . ?
H3B N3 H3C 111.2 . . ?
H3A N3 H3D 111.2 . . ?
H3B N3 H3D 111.6 . . ?
H3C N3 H3D 109.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9 Br2 0.93 2.82 3.702(5) 159.5 2_655
C10 H10 N2 0.93 2.67 3.195(6) 116.8 2_655
N3 H3A Br1 0.88 2.86 3.5770(7) 139.7 2_655
N3 H3A Br1 0.88 3.12 3.5770(7) 114.4 3_665
N3 H3B Br1 0.88 3.12 3.5770(7) 114.4 16_654
N3 H3B Br1 0.88 2.86 3.5770(7) 139.7 18_544
N3 H3C Br1 0.90 2.92 3.5770(7) 131.7 17_554
N3 H3D Br1 0.90 2.77 3.5770(7) 150.5 .

_refine_diff_density_max         0.659
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.115

