# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_dacopbbr2_2_b_pl
_database_code_depnum_ccdc_archive 'CCDC 2075506'
loop_
_audit_author_name
_audit_author_address
'Mi Hee Jung'
;Department of Nanotechnology and Advanced Materials Engineering, Sejong University
South Korea
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H56 Br18 N8 Pb5'
_chemical_formula_weight         2931.09

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'
Br Br -0.2901 2.4595 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'

_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, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-x, y, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'x, -y, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   14.3707(4)
_cell_length_b                   14.3707(4)
_cell_length_c                   36.5666(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7551.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.578
_exptl_crystal_F_000             5184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    20.656
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22679
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.835
_diffrn_reflns_theta_max         30.203
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2829
_reflns_number_gt                2368
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1523P)²+538.4642P] 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         2829
_refine_ls_number_parameters     82
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.2400
_refine_ls_wR_factor_gt          0.2312
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
Pb01 Pb 0.500000 0.500000 0.500000 0.0147(3) Uani 1 8 d S T P . .
Pb03 Pb 0.38988(4) 0.11012(4) 0.500000 0.0186(3) Uani 1 4 d S T P . .
Pb04 Pb 0.500000 0.500000 0.33406(2) 0.0263(3) Uani 1 4 d S T P . .
Br06 Br 0.59523(11) 0.09523(11) 0.500000 0.0208(5) Uani 1 4 d S T P . .
Br07 Br 0.500000 0.500000 0.41578(6) 0.0246(6) Uani 1 4 d S T P . .
Br08 Br 0.39801(12) 0.31874(12) 0.500000 0.0245(4) Uani 1 2 d S T P . .
Br09 Br 0.40544(9) 0.09456(9) 0.41721(6) 0.0268(4) Uani 1 2 d S T P . .
Br0C Br 0.500000 0.500000 0.250000 0.0409(11) Uani 1 8 d S T P . .
Br0E Br 0.45634(13) 0.29520(14) 0.32831(5) 0.0218(4) Uani 0.625 1 d . . P . .
N1J N 0.2511(7) 0.2489(7) 0.3836(4) 0.020(3) Uani 1 2 d S T P . .
H1J H 0.294707 0.205293 0.372511 0.024 Uiso 1 2 d R U P . .
N2J N 0.1381(8) 0.3619(8) 0.4107(4) 0.022(3) Uani 1 2 d S T P . .
H2J H 0.094255 0.405745 0.421627 0.027 Uiso 1 2 d R U P . .
C0G C 0.2355(10) 0.3863(11) 0.4229(5) 0.035(3) Uani 1 1 d . . . . .
H0G1 H 0.251570 0.448302 0.414587 0.041 Uiso 1 1 calc R U . . .
H0G2 H 0.238934 0.385327 0.449415 0.041 Uiso 1 1 calc R U . . .
C0J C 0.3017(9) 0.3168(11) 0.4072(4) 0.033(3) Uani 1 1 d . . . . .
H0JA H 0.348637 0.348729 0.392903 0.039 Uiso 1 1 calc R U . . .
H0JB H 0.332734 0.283857 0.426898 0.039 Uiso 1 1 calc R U . . .
C0K C 0.1998(10) 0.3002(10) 0.3538(5) 0.031(4) Uani 1 2 d S T P . .
H0KA H 0.242540 0.333390 0.338574 0.037 Uiso 1 1 d R U . . .
C00M C 0.1328(10) 0.3672(10) 0.3707(5) 0.029(4) Uani 1 2 d S T P . .
H00C H 0.068509 0.351020 0.362343 0.035 Uiso 1 1 d 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
Pb01 Br08 2.9888(17) 17_666 ?
Pb01 Br08 2.9888(17) 18_566 ?
Pb01 Br08 2.9888(17) 2_655 ?
Pb01 Br08 2.9888(17) . ?
Pb01 Br07 3.080(2) 17_666 ?
Pb01 Br07 3.080(2) . ?
Pb03 Br06 2.9587(16) . ?
Pb03 Br06 2.9587(16) 17_656 ?
Pb03 Br08 3.0004(18) . ?
Pb03 Br08 3.0004(18) 30 ?
Pb03 Br09 3.044(2) 19_556 ?
Pb03 Br09 3.044(2) . ?
Pb04 Br07 2.988(2) . ?
Pb04 Br0E 3.017(2) . ?
Pb04 Br0E 3.017(2) 3_665 ?
Pb04 Br0E 3.017(2) 4_565 ?
Pb04 Br0E 3.017(2) 2_655 ?
Pb04 Br0C 3.0738(8) . ?
N1J C0J 1.493(15) . ?
N1J C0J 1.493(15) 30 ?
N1J C0K 1.51(2) . ?
N1J H1J 0.9746 . ?
N2J C00M 1.47(2) . ?
N2J C0G 1.510(16) . ?
N2J C0G 1.510(16) 30 ?
N2J H2J 0.9779 . ?
C0G C0J 1.494(19) . ?
C0G H0G1 0.9700 . ?
C0G H0G2 0.9700 . ?
C0J H0JA 0.9700 . ?
C0J H0JB 0.9700 . ?
C0K C00M 1.50(3) . ?
C0K H0KA 0.9556 . ?
C0K H0KA 0.9555 30 ?
C00M H00C 1.0002 . ?
C00M H00C 1.0002 30 ?

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
Br08 Pb01 Br08 90.0 17_666 18_566 ?
Br08 Pb01 Br08 90.0 17_666 2_655 ?
Br08 Pb01 Br08 180.0 18_566 2_655 ?
Br08 Pb01 Br08 180.00(7) 17_666 . ?
Br08 Pb01 Br08 90.000(1) 18_566 . ?
Br08 Pb01 Br08 90.0 2_655 . ?
Br08 Pb01 Br07 90.0 17_666 17_666 ?
Br08 Pb01 Br07 90.0 18_566 17_666 ?
Br08 Pb01 Br07 90.0 2_655 17_666 ?
Br08 Pb01 Br07 90.0 . 17_666 ?
Br08 Pb01 Br07 90.0 17_666 . ?
Br08 Pb01 Br07 90.0 18_566 . ?
Br08 Pb01 Br07 90.0 2_655 . ?
Br08 Pb01 Br07 90.0 . . ?
Br07 Pb01 Br07 180.0 17_666 . ?
Br06 Pb03 Br06 81.71(7) . 17_656 ?
Br06 Pb03 Br08 91.92(5) . . ?
Br06 Pb03 Br08 173.62(5) 17_656 . ?
Br06 Pb03 Br08 173.62(5) . 30 ?
Br06 Pb03 Br08 91.92(5) 17_656 30 ?
Br08 Pb03 Br08 94.46(7) . 30 ?
Br06 Pb03 Br09 85.49(3) . 19_556 ?
Br06 Pb03 Br09 85.49(3) 17_656 19_556 ?
Br08 Pb03 Br09 94.05(3) . 19_556 ?
Br08 Pb03 Br09 94.05(3) 30 19_556 ?
Br06 Pb03 Br09 85.49(3) . . ?
Br06 Pb03 Br09 85.49(3) 17_656 . ?
Br08 Pb03 Br09 94.05(3) . . ?
Br08 Pb03 Br09 94.05(3) 30 . ?
Br09 Pb03 Br09 168.07(7) 19_556 . ?
Br07 Pb04 Br0E 94.00(3) . . ?
Br07 Pb04 Br0E 94.00(3) . 3_665 ?
Br0E Pb04 Br0E 172.00(7) . 3_665 ?
Br07 Pb04 Br0E 94.00(3) . 4_565 ?
Br0E Pb04 Br0E 89.722(5) . 4_565 ?
Br0E Pb04 Br0E 89.721(5) 3_665 4_565 ?
Br07 Pb04 Br0E 94.00(3) . 2_655 ?
Br0E Pb04 Br0E 89.721(5) . 2_655 ?
Br0E Pb04 Br0E 89.721(5) 3_665 2_655 ?
Br0E Pb04 Br0E 172.00(7) 4_565 2_655 ?
Br07 Pb04 Br0C 180.0 . . ?
Br0E Pb04 Br0C 86.00(3) . . ?
Br0E Pb04 Br0C 86.00(3) 3_665 . ?
Br0E Pb04 Br0C 86.00(3) 4_565 . ?
Br0E Pb04 Br0C 86.00(3) 2_655 . ?
Pb03 Br06 Pb03 98.29(7) 17_656 . ?
Pb04 Br07 Pb01 180.0 . . ?
Pb01 Br08 Pb03 152.86(7) . . ?
Pb04 Br0C Pb04 180.0 5_565 . ?
C0J N1J C0J 107.5(15) . 30 ?
C0J N1J C0K 109.7(10) . . ?
C0J N1J C0K 109.7(10) 30 . ?
C0J N1J H1J 110.3 . . ?
C0J N1J H1J 110.3 30 . ?
C0K N1J H1J 109.2 . . ?
C00M N2J C0G 109.4(10) . . ?
C00M N2J C0G 109.4(10) . 30 ?
C0G N2J C0G 110.0(16) . 30 ?
C00M N2J H2J 110.0 . . ?
C0G N2J H2J 109.0 . . ?
C0G N2J H2J 109.0 30 . ?
C0J C0G N2J 108.7(12) . . ?
C0J C0G H0G1 110.0 . . ?
N2J C0G H0G1 110.0 . . ?
C0J C0G H0G2 110.0 . . ?
N2J C0G H0G2 110.0 . . ?
H0G1 C0G H0G2 108.3 . . ?
N1J C0J C0G 110.5(12) . . ?
N1J C0J H0JA 109.6 . . ?
C0G C0J H0JA 109.6 . . ?
N1J C0J H0JB 109.6 . . ?
C0G C0J H0JB 109.6 . . ?
H0JA C0J H0JB 108.1 . . ?
C00M C0K N1J 109.3(15) . . ?
C00M C0K H0KA 109.4 . . ?
N1J C0K H0KA 110.5 . . ?
C00M C0K H0KA 109.4(5) . 30 ?
N1J C0K H0KA 110.5(5) . 30 ?
H0KA C0K H0KA 107.7 . 30 ?
N2J C00M C0K 110.2(15) . . ?
N2J C00M H00C 109.9 . . ?
C0K C00M H00C 108.6 . . ?
N2J C00M H00C 109.9(5) . 30 ?
C0K C00M H00C 108.6(5) . 30 ?
H00C C00M H00C 109.7 . 30 ?

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
C00M N2J C0G C0J -61.9(17) . . . . ?
C0G N2J C0G C0J 58(2) 30 . . . ?
C0J N1J C0J C0G -62(2) 30 . . . ?
C0K N1J C0J C0G 57.2(17) . . . . ?
N2J C0G C0J N1J 2.3(19) . . . . ?
C0J N1J C0K C00M -58.9(9) . . . . ?
C0J N1J C0K C00M 58.9(9) 30 . . . ?
C0G N2J C00M C0K 60.3(10) . . . . ?
C0G N2J C00M C0K -60.3(10) 30 . . . ?
N1J C0K C00M N2J 0.000(4) . . . . ?

_refine_diff_density_max         7.419
_refine_diff_density_min         -2.239
_refine_diff_density_rms         0.550

####################################################################### 
# 
# 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_DACOSnCl2_a
_database_code_depnum_ccdc_archive 'CCDC 2079502'
loop_
_audit_author_name
_audit_author_address
'Mi Hee Jung'
;Sejong University
South Korea
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H14 Cl6 N2 Sn2'
_chemical_formula_weight         564.27

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.2189(7)
_cell_length_b                   13.7924(6)
_cell_length_c                   11.7827(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3123.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11641
_cell_measurement_theta_min      3.1260
_cell_measurement_theta_max      30.5540

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.400
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.202
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52066
_exptl_absorpt_correction_T_max  1.00000
_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                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29700
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.508
_diffrn_reflns_theta_max         30.263
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4225
_reflns_number_gt                3725
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0543P)²+5.9314P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4225
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.002
_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
Sn01 Sn 0.08095(2) 0.50358(2) 0.86591(2) 0.00879(7) Uani 1 1 d . . . . .
Cl1 Cl 0.20451(3) 0.44022(5) 0.84788(6) 0.01080(13) Uani 1 1 d . . . . .
Sn02 Sn 0.54993(2) 0.74378(2) 0.38501(2) 0.01057(7) Uani 1 1 d . . . . .
Cl2 Cl 0.09119(3) 0.48930(5) 1.07822(6) 0.01267(13) Uani 1 1 d . . . . .
Cl3 Cl 0.13291(4) 0.67611(5) 0.87334(6) 0.01361(14) Uani 1 1 d . . . . .
Cl4 Cl 0.47432(4) 0.59546(5) 0.40084(6) 0.01508(14) Uani 1 1 d . . . . .
Cl5 Cl 0.66233(3) 0.65632(5) 0.42995(6) 0.01538(14) Uani 1 1 d . . . . .
C00B C 0.34534(15) 0.75786(19) 0.6647(2) 0.0114(5) Uani 1 1 d . . . . .
H00A H 0.318711 0.795761 0.610594 0.014 Uiso 1 1 calc R U . . .
H00B H 0.381953 0.798496 0.695454 0.014 Uiso 1 1 calc R U . . .
Cl6 Cl 0.52915(3) 0.77769(5) 0.59433(6) 0.01168(13) Uani 1 1 d . . . . .
C00C C 0.35059(14) 0.5586(2) 0.7640(2) 0.0112(5) Uani 1 1 d . . . . .
H00C H 0.344198 0.491451 0.742098 0.013 Uiso 1 1 calc R U . . .
H00D H 0.362310 0.560687 0.844080 0.013 Uiso 1 1 calc R U . . .
C00D C 0.32124(15) 0.6165(2) 0.5426(2) 0.0131(5) Uani 1 1 d . . . . .
H00E H 0.339759 0.555488 0.514932 0.016 Uiso 1 1 calc R U . . .
H00F H 0.305958 0.654510 0.478005 0.016 Uiso 1 1 calc R U . . .
C00E C 0.40885(14) 0.6045(2) 0.6938(3) 0.0124(5) Uani 1 1 d . . . . .
H00G H 0.439796 0.641156 0.742728 0.015 Uiso 1 1 calc R U . . .
H00H H 0.435738 0.554472 0.656150 0.015 Uiso 1 1 calc R U . . .
C00F C 0.29788(14) 0.72145(19) 0.7604(2) 0.0107(5) Uani 1 1 d . . . . .
H00I H 0.319940 0.732036 0.833362 0.013 Uiso 1 1 calc R U . . .
H00J H 0.254127 0.756493 0.759284 0.013 Uiso 1 1 calc R U . . .
C00G C 0.26004(15) 0.5978(2) 0.6230(2) 0.0118(5) Uani 1 1 d . . . . .
H00K H 0.221848 0.641223 0.605293 0.014 Uiso 1 1 calc R U . . .
H00L H 0.243786 0.531571 0.614785 0.014 Uiso 1 1 calc R U . . .
N1A N 0.28507(12) 0.61507(16) 0.7425(2) 0.0086(4) Uani 1 1 d . . . . .
H1A H 0.249120 0.593339 0.795742 0.010 Uiso 1 1 calc R U . . .
N2A N 0.37618(12) 0.67052(18) 0.6074(2) 0.0101(4) Uani 1 1 d . . . . .
H2A H 0.412182 0.692097 0.554172 0.012 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
Sn01 Cl2 2.5170(7) . ?
Sn01 Cl1 2.5391(7) . ?
Sn01 Cl3 2.5821(7) . ?
Sn02 Cl4 2.5162(7) . ?
Sn02 Cl5 2.5302(7) . ?
Sn02 Cl6 2.5419(7) . ?
C00B N2A 1.503(4) . ?
C00B C00F 1.535(4) . ?
C00B H00A 0.9700 . ?
C00B H00B 0.9700 . ?
C00C N1A 1.502(3) . ?
C00C C00E 1.529(4) . ?
C00C H00C 0.9700 . ?
C00C H00D 0.9700 . ?
C00D N2A 1.501(3) . ?
C00D C00G 1.532(4) . ?
C00D H00E 0.9700 . ?
C00D H00F 0.9700 . ?
C00E N2A 1.504(4) . ?
C00E H00G 0.9700 . ?
C00E H00H 0.9700 . ?
C00F N1A 1.503(3) . ?
C00F H00I 0.9700 . ?
C00F H00J 0.9700 . ?
C00G N1A 1.508(3) . ?
C00G H00K 0.9700 . ?
C00G H00L 0.9700 . ?
N1A H1A 0.9800 . ?
N2A H2A 0.9800 . ?

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
Cl2 Sn01 Cl1 89.03(2) . . ?
Cl2 Sn01 Cl3 90.47(2) . . ?
Cl1 Sn01 Cl3 87.61(2) . . ?
Cl4 Sn02 Cl5 95.16(2) . . ?
Cl4 Sn02 Cl6 89.25(2) . . ?
Cl5 Sn02 Cl6 91.08(2) . . ?
N2A C00B C00F 107.6(2) . . ?
N2A C00B H00A 110.2 . . ?
C00F C00B H00A 110.2 . . ?
N2A C00B H00B 110.2 . . ?
C00F C00B H00B 110.2 . . ?
H00A C00B H00B 108.5 . . ?
N1A C00C C00E 107.9(2) . . ?
N1A C00C H00C 110.1 . . ?
C00E C00C H00C 110.1 . . ?
N1A C00C H00D 110.1 . . ?
C00E C00C H00D 110.1 . . ?
H00C C00C H00D 108.4 . . ?
N2A C00D C00G 108.0(2) . . ?
N2A C00D H00E 110.1 . . ?
C00G C00D H00E 110.1 . . ?
N2A C00D H00F 110.1 . . ?
C00G C00D H00F 110.1 . . ?
H00E C00D H00F 108.4 . . ?
N2A C00E C00C 108.1(2) . . ?
N2A C00E H00G 110.1 . . ?
C00C C00E H00G 110.1 . . ?
N2A C00E H00H 110.1 . . ?
C00C C00E H00H 110.1 . . ?
H00G C00E H00H 108.4 . . ?
N1A C00F C00B 108.3(2) . . ?
N1A C00F H00I 110.0 . . ?
C00B C00F H00I 110.0 . . ?
N1A C00F H00J 110.0 . . ?
C00B C00F H00J 110.0 . . ?
H00I C00F H00J 108.4 . . ?
N1A C00G C00D 107.8(2) . . ?
N1A C00G H00K 110.1 . . ?
C00D C00G H00K 110.1 . . ?
N1A C00G H00L 110.1 . . ?
C00D C00G H00L 110.1 . . ?
H00K C00G H00L 108.5 . . ?
C00C N1A C00F 110.2(2) . . ?
C00C N1A C00G 110.1(2) . . ?
C00F N1A C00G 109.7(2) . . ?
C00C N1A H1A 108.9 . . ?
C00F N1A H1A 108.9 . . ?
C00G N1A H1A 108.9 . . ?
C00D N2A C00B 110.4(2) . . ?
C00D N2A C00E 109.7(2) . . ?
C00B N2A C00E 110.2(2) . . ?
C00D N2A H2A 108.8 . . ?
C00B N2A H2A 108.8 . . ?
C00E N2A H2A 108.8 . . ?

_refine_diff_density_max         0.727
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.214

