# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_mo_lqf_220409_7_300k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2174141'
loop_
_audit_author_name
_audit_author_address
'Qingfeng Luo'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2023-07-16 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_audit_creation_date             2023-05-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 Sn, 2(C4 H12 N O)'
_chemical_formula_sum            'C8 H24 Br6 N2 O2 Sn'
_chemical_formula_weight         778.44
_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'
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'
O O 0.0106 0.0060 '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'

_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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.5371(13)
_cell_length_b                   13.561(2)
_cell_length_c                   18.663(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2160.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6278
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.373
_shelx_estimated_absorpt_T_min   0.345
_exptl_absorpt_coefficient_mu    12.278
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.0371
_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       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45660
_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         27.502
_diffrn_reflns_theta_min         2.182
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                1807
_reflns_number_total             2473
_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       ?
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         2473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.164
_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)+(0.0216P)²+3.8023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0799
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C4(H4A,H4B), C2(H2A,H2B)
2.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
;
_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
Sn1 Sn 0.500000 0.500000 0.500000 0.03728(13) Uani 1 2 d S . P . .
Br3 Br 0.70360(6) 0.40675(4) 0.57701(3) 0.05056(16) Uani 1 1 d . . . . .
Br2 Br 0.53075(6) 0.65972(4) 0.57748(3) 0.05256(16) Uani 1 1 d . . . . .
Br1 Br 0.27473(6) 0.44191(4) 0.58388(3) 0.05589(17) Uani 1 1 d . . . . .
O1 O 0.4603(4) 0.2622(3) 0.7146(2) 0.0590(10) Uani 1 1 d . . . . .
N1 N 0.3880(5) 0.1977(3) 0.5791(2) 0.0555(11) Uani 1 1 d . . . . .
H1A H 0.392711 0.224723 0.535691 0.067 Uiso 1 1 calc R U . . .
H1B H 0.384332 0.245107 0.612047 0.067 Uiso 1 1 calc R U . . .
H1C H 0.302369 0.160512 0.582377 0.067 Uiso 1 1 calc R U . . .
C1 C 0.5278(6) 0.1361(4) 0.5910(3) 0.0528(13) Uani 1 1 d . . . . .
H1D H 0.620350 0.172052 0.575918 0.063 Uiso 1 1 calc R U . . .
H1E H 0.520227 0.076895 0.562047 0.063 Uiso 1 1 calc R U . . .
C4 C 0.5441(8) 0.1080(4) 0.6682(3) 0.0639(16) Uani 1 1 d . . . . .
H4A H 0.625635 0.058487 0.672444 0.077 Uiso 1 1 calc R U . . .
H4B H 0.446775 0.078373 0.684183 0.077 Uiso 1 1 calc R U . . .
C2 C 0.5833(7) 0.1930(5) 0.7169(3) 0.0655(16) Uani 1 1 d . . . . .
H2A H 0.597156 0.169433 0.765607 0.079 Uiso 1 1 calc R U . . .
H2B H 0.680205 0.223772 0.701601 0.079 Uiso 1 1 calc R U . . .
C3 C 0.4897(8) 0.3475(5) 0.7564(4) 0.0754(19) Uani 1 1 d . . . . .
H3A H 0.579362 0.381624 0.737691 0.113 Uiso 1 1 calc R U . . .
H3B H 0.509556 0.328531 0.805129 0.113 Uiso 1 1 calc R U . . .
H3C H 0.400084 0.390247 0.754759 0.113 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
Sn1 Br3 2.5857(6) 5_666 ?
Sn1 Br3 2.5857(6) . ?
Sn1 Br2 2.6175(6) . ?
Sn1 Br2 2.6175(6) 5_666 ?
Sn1 Br1 2.6019(6) 5_666 ?
Sn1 Br1 2.6019(6) . ?
O1 C2 1.409(7) . ?
O1 C3 1.419(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.474(7) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 C4 1.497(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C2 1.506(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br3 Sn1 Br3 180.0 5_666 . ?
Br3 Sn1 Br2 88.27(2) . 5_666 ?
Br3 Sn1 Br2 88.27(2) 5_666 . ?
Br3 Sn1 Br2 91.73(2) 5_666 5_666 ?
Br3 Sn1 Br2 91.73(2) . . ?
Br3 Sn1 Br1 90.82(2) 5_666 5_666 ?
Br3 Sn1 Br1 89.18(2) 5_666 . ?
Br3 Sn1 Br1 90.82(2) . . ?
Br3 Sn1 Br1 89.18(2) . 5_666 ?
Br2 Sn1 Br2 180.00(2) 5_666 . ?
Br1 Sn1 Br2 90.44(2) 5_666 . ?
Br1 Sn1 Br2 89.56(2) 5_666 5_666 ?
Br1 Sn1 Br2 90.44(2) . 5_666 ?
Br1 Sn1 Br2 89.56(2) . . ?
Br1 Sn1 Br1 180.0 5_666 . ?
C2 O1 C3 113.2(5) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
N1 C1 H1D 109.3 . . ?
N1 C1 H1E 109.3 . . ?
N1 C1 C4 111.4(5) . . ?
H1D C1 H1E 108.0 . . ?
C4 C1 H1D 109.3 . . ?
C4 C1 H1E 109.3 . . ?
C1 C4 H4A 108.8 . . ?
C1 C4 H4B 108.8 . . ?
C1 C4 C2 114.0(5) . . ?
H4A C4 H4B 107.6 . . ?
C2 C4 H4A 108.8 . . ?
C2 C4 H4B 108.8 . . ?
O1 C2 C4 109.0(5) . . ?
O1 C2 H2A 109.9 . . ?
O1 C2 H2B 109.9 . . ?
C4 C2 H2A 109.9 . . ?
C4 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O1 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
O1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Br2 0.89 2.71 3.572(5) 163.4 5_666 yes
N1 H1B Br1 0.89 2.88 3.451(4) 123.7 . yes
N1 H1B O1 0.89 2.03 2.745(6) 136.2 . yes
N1 H1C Br2 0.89 2.85 3.612(5) 145.1 8_655 yes
N1 H1C Br1 0.89 3.04 3.738(4) 137.1 8_655 yes
C1 H1D Br2 0.97 2.98 3.791(5) 141.5 8_755 yes
C4 H4A Br3 0.97 3.09 3.871(6) 138.8 8_755 yes

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
N1 C1 C4 C2 -68.5(7) . . . . ?
C1 C4 C2 O1 62.3(7) . . . . ?
C3 O1 C2 C4 -177.3(5) . . . . ?

_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_mo_lqf_220520_3_380k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2242964'
loop_
_audit_author_name
_audit_author_address
'Qingfeng Luo'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2023-02-18 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_audit_creation_date             2022-10-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 Sn, C8 H24 N2 O2'
_chemical_formula_sum            'C8 H24 Br6 N2 O2 Sn'
_chemical_formula_weight         778.44
_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'
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'
O O 0.0106 0.0060 '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'

_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                   13.759(8)
_cell_length_b                   8.011(4)
_cell_length_c                   19.750(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2177(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2724
_cell_measurement_temperature    380.00
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.186
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.2751
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2422
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35546
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.409
_diffrn_reflns_theta_max         24.409
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_temperature      380.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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           1.4
_diffrn_source_power             0.07
_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                941
_reflns_number_total             1938
_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         0.626
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1938
_refine_ls_number_restraints     629
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+14.6888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1626
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C3
 1.32 with sigma of 0.02
 C1-C2
 1.5 with sigma of 0.02
 C3-C2
 1.5 with sigma of 0.02
 C7-C6
 1.5 with sigma of 0.02
 C6-C6_$11
 1 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 8A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 8A
4. Others
 Fixed Sof: H2C(0.5) H2B(0.5) H2A(0.5) H8C(0.5) H8A(0.5) H8B(0.5) H1B(0.5)
 H1C(0.5) H1A(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C7(0.5) H7A(0.5) C5(0.5) H5B(0.5)
 C6(0.5) H6B(0.5) H6A(0.5) C3(0.5) H3B(0.5) C1(0.5) H1D(0.5) C2(0.5) H2D(0.5)
5.a Riding coordinates:
 N2(H2C,H2B,H2A), C8(H8C,H8A,H8B), N1(H1B,H1C,H1A), C4(H4A,H4B,H4C), C7(H7A,
 H7B), C5(H5A,H5B), C6(H6B,H6A), C3(H3A,H3B), C1(H1D,H1E), C2(H2D,H2E)
;
_atom_sites_solution_hydrogens   difmap
_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
Sn1 Sn 0.25706(9) -0.250000 0.48043(8) 0.0809(5) Uani 1 2 d S TU P . .
Br4 Br 0.17284(12) -0.48007(19) 0.41056(9) 0.1084(6) Uani 1 1 d . U . . .
Br3 Br 0.40594(16) -0.250000 0.40048(14) 0.1117(9) Uani 1 2 d S TU P . .
Br2 Br 0.34367(12) -0.0193(2) 0.55042(10) 0.1192(7) Uani 1 1 d . U . . .
Br1 Br 0.11307(19) -0.250000 0.56403(14) 0.1232(9) Uani 1 2 d S TU P . .
N2 N 0.1384(17) 0.250000 0.5572(12) 0.165(6) Uani 1 2 d S TU P . .
H2C H 0.127413 0.240800 0.512979 0.197 Uiso 0.5 1 d R U P A -1
H2B H 0.145673 0.357150 0.567989 0.197 Uiso 0.5 1 d R U P A -1
H2A H 0.192133 0.194220 0.567989 0.197 Uiso 0.5 1 d R U P A -1
O1 O -0.0560(18) 0.750000 0.7957(12) 0.189(6) Uani 1 2 d DS TU P . .
O2 O 0.2340(17) 0.250000 0.6823(11) 0.174(6) Uani 1 2 d S TU P . .
C8 C 0.325(2) 0.250000 0.7141(16) 0.185(9) Uani 1 2 d S TU P . .
H8C H 0.313490 0.296780 0.758088 0.277 Uiso 0.5 1 d R U P B -1
H8A H 0.373480 0.315670 0.691048 0.277 Uiso 0.5 1 d R U P B -1
H8B H 0.348510 0.137550 0.718907 0.277 Uiso 0.5 1 d R U P B -1
N1 N 0.0567(18) 0.750000 0.9147(12) 0.178(7) Uani 1 2 d S TU P . .
H1B H 0.000187 0.788500 0.899192 0.213 Uiso 0.5 1 d R U P C -1
H1C H 0.046237 0.659490 0.939812 0.213 Uiso 0.5 1 d R U P C -1
H1A H 0.085227 0.828100 0.939812 0.213 Uiso 0.5 1 d R U P C -1
C4 C -0.148(2) 0.750000 0.7645(16) 0.201(10) Uani 1 2 d S TU P . .
H4A H -0.192953 0.684060 0.790116 0.302 Uiso 0.5 1 d R U P D -1
H4B H -0.140803 0.703520 0.719976 0.302 Uiso 0.5 1 d R U P D -1
H4C H -0.171393 0.862420 0.761106 0.302 Uiso 0.5 1 d R U P D -1
C7 C 0.157(3) 0.187(5) 0.7091(17) 0.161(7) Uani 0.5 1 d D U P . .
H7A H 0.174168 0.071233 0.716625 0.194 Uiso 0.5 1 d R U P . .
H7B H 0.142668 0.250003 0.752015 0.194 Uiso 1 2 d R U P . .
C5 C 0.068(2) 0.207(6) 0.5948(18) 0.160(7) Uani 0.5 1 d . U P . .
H5A H 0.011437 0.250001 0.585376 0.192 Uiso 1 2 d R U P . .
H5B H 0.056157 0.094111 0.578936 0.192 Uiso 0.5 1 d R U P . .
C6 C 0.074(2) 0.190(2) 0.6632(17) 0.157(7) Uani 0.5 1 d D U P . .
H6B H 0.040068 0.089800 0.676994 0.188 Uiso 0.5 1 d R U P . .
H6A H 0.039068 0.287400 0.679704 0.188 Uiso 0.5 1 d R U P . .
C3 C 0.010(2) 0.813(5) 0.7561(16) 0.172(8) Uani 0.5 1 d D U P . .
H3A H 0.019274 0.749995 0.715815 0.206 Uiso 1 2 d R U P . .
H3B H -0.005976 0.926015 0.742895 0.206 Uiso 0.5 1 d R U P . .
C1 C 0.114(2) 0.722(8) 0.8658(19) 0.176(8) Uiso 0.5 1 d D U P . .
H1D H 0.111721 0.602816 0.858120 0.211 Uiso 0.5 1 d R U P . .
H1E H 0.178591 0.749996 0.880880 0.211 Uiso 1 2 d R U P . .
C2 C 0.100(2) 0.799(6) 0.7977(17) 0.174(8) Uani 0.5 1 d D U P . .
H2D H 0.117537 0.915082 0.805803 0.209 Uiso 0.5 1 d R U P . .
H2E H 0.148737 0.750002 0.768564 0.209 Uiso 1 2 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
Sn1 Br4 2.5777(19) . ?
Sn1 Br4 2.5777(19) 7 ?
Sn1 Br3 2.586(3) . ?
Sn1 Br2 2.597(2) 7 ?
Sn1 Br2 2.597(2) . ?
Sn1 Br1 2.579(3) . ?
N2 N2 0.00(5) 7_565 ?
N2 H2C 0.8901 . ?
N2 H2B 0.8900 . ?
N2 H2B 0.8900 7_565 ?
N2 H2A 0.8899 . ?
N2 C5 1.27(3) . ?
O1 C4 1.40(3) . ?
O1 C3 1.303(18) . ?
O1 C3 1.303(18) 7_575 ?
O2 C8 1.41(3) . ?
O2 C7 1.28(3) . ?
O2 C7 1.28(3) 7_565 ?
C8 H8C 0.9603 . ?
C8 H8A 0.9598 . ?
C8 H8B 0.9600 . ?
N1 N1 0.00(6) 7_575 ?
N1 H1B 0.8902 . ?
N1 H1C 0.8903 . ?
N1 H1A 0.8901 . ?
N1 H1A 0.8901 7_575 ?
N1 C1 1.27(3) 7_575 ?
N1 C1 1.27(3) . ?
C4 H4A 0.9601 . ?
C4 H4B 0.9602 . ?
C4 H4C 0.9601 . ?
C7 H7A 0.9697 . ?
C7 H7B 1.01(4) 7_565 ?
C7 H7B 1.0066 . ?
C7 C6 1.462(18) . ?
C5 H5A 0.8701 . ?
C5 H5A 0.8701 . ?
C5 H5B 0.9702 . ?
C5 C6 1.36(4) . ?
C6 H6B 0.9703 . ?
C6 H6A 0.9702 . ?
C6 H6A 0.9702 . ?
C6 H6A 0.607(11) 7_565 ?
C3 H3A 0.9486 . ?
C3 H3B 0.9702 . ?
C3 C2 1.491(18) . ?
C3 C2 1.74(3) 7_575 ?
C1 H1D 0.9700 . ?
C1 H1E 0.9628 . ?
C1 C2 1.492(19) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9646 . ?

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
Br4 Sn1 Br4 91.29(10) . 7 ?
Br4 Sn1 Br3 91.67(8) . . ?
Br4 Sn1 Br3 91.67(8) 7 . ?
Br4 Sn1 Br2 179.41(8) . . ?
Br4 Sn1 Br2 179.41(8) 7 7 ?
Br4 Sn1 Br2 88.99(7) 7 . ?
Br4 Sn1 Br2 89.00(7) . 7 ?
Br4 Sn1 Br1 89.85(8) 7 . ?
Br4 Sn1 Br1 89.85(8) . . ?
Br3 Sn1 Br2 87.80(8) . 7 ?
Br3 Sn1 Br2 87.80(8) . . ?
Br2 Sn1 Br2 90.71(10) . 7 ?
Br1 Sn1 Br3 177.82(11) . . ?
Br1 Sn1 Br2 90.67(8) . 7 ?
Br1 Sn1 Br2 90.67(8) . . ?
N2 N2 H2C 0.0 7_565 . ?
N2 N2 H2B 0(10) 7_565 7_565 ?
N2 N2 H2B 0.0 7_565 . ?
N2 N2 H2A 0.0 7_565 . ?
N2 N2 C5 0(10) 7_565 . ?
H2C N2 H2B 100.0 . 7_565 ?
H2C N2 H2B 109.5 . . ?
H2C N2 H2A 109.5 . . ?
H2B N2 H2B 149.4 . 7_565 ?
H2B N2 H2A 109.5 . . ?
H2A N2 H2B 50.6 . 7_565 ?
C5 N2 H2C 115.0 . . ?
C5 N2 H2B 102.1 . . ?
C5 N2 H2B 72(2) . 7_565 ?
C5 N2 H2A 111.0 . . ?
C3 O1 C4 111(3) . . ?
C3 O1 C4 111(3) 7_575 . ?
C3 O1 C3 45(4) . 7_575 ?
C7 O2 C8 124(3) 7_565 . ?
C7 O2 C8 124(3) . . ?
C7 O2 C7 46(4) . 7_565 ?
O2 C8 H8C 104.5 . . ?
O2 C8 H8A 113.9 . . ?
O2 C8 H8B 109.9 . . ?
H8C C8 H8A 109.4 . . ?
H8C C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 N1 H1B 0.0 7_575 . ?
N1 N1 H1C 0.0 7_575 . ?
N1 N1 H1A 0(10) 7_575 7_575 ?
N1 N1 H1A 0.0 7_575 . ?
N1 N1 C1 0(10) 7_575 . ?
N1 N1 C1 0(10) 7_575 7_575 ?
H1B N1 H1C 109.5 . . ?
H1B N1 H1A 145.1 . 7_575 ?
H1B N1 H1A 109.5 . . ?
H1C N1 H1A 35.7 . 7_575 ?
H1C N1 H1A 109.4 . . ?
H1A N1 H1A 89.3 . 7_575 ?
C1 N1 H1B 110.0 . . ?
C1 N1 H1B 102.8 7_575 . ?
C1 N1 H1C 131.9 7_575 . ?
C1 N1 H1C 112.5 . . ?
C1 N1 H1A 91.5 7_575 . ?
C1 N1 H1A 106(3) 7_575 7_575 ?
C1 N1 H1A 105.8 . . ?
C1 N1 H1A 92(2) . 7_575 ?
C1 N1 C1 20(6) . 7_575 ?
O1 C4 H4A 110.6 . . ?
O1 C4 H4B 108.2 . . ?
O1 C4 H4C 109.6 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.4 . . ?
O2 C7 H7A 104.1 . . ?
O2 C7 H7B 108.5 . . ?
O2 C7 C6 113(3) . . ?
H7A C7 H7B 113.4 . . ?
H7B C7 O2 108.5 7_565 . ?
H7B C7 H7A 113.4 7_565 . ?
H7B C7 H7B 0.0 7_565 . ?
H7B C7 C6 110.8 7_565 . ?
C6 C7 H7A 107.4 . . ?
C6 C7 H7B 110.8 . . ?
N2 C5 N2 0(2) 7_565 . ?
N2 C5 H2B 40.5(10) . 7_565 ?
N2 C5 H2B 40.5(10) 7_565 7_565 ?
N2 C5 H5A 116.7 7_565 . ?
N2 C5 H5A 116.7 . . ?
N2 C5 H5B 101.0 . . ?
N2 C5 H5B 101.0 7_565 . ?
N2 C5 C6 124(3) . . ?
N2 C5 C6 124(3) 7_565 . ?
H5A C5 N2 116.7 . . ?
H5A C5 N2 116.7 . 7_565 ?
H5A C5 H2B 143.5 . 7_565 ?
H5A C5 H2B 143.5 . 7_565 ?
H5A C5 H5A 0.0 . . ?
H5A C5 H5B 98.7 . . ?
H5A C5 H5B 98.7 . . ?
H5A C5 C6 107.9 . . ?
H5B C5 H2B 68.7 . 7_565 ?
C6 C5 H2B 108(3) . 7_565 ?
C6 C5 H5A 107.9 . . ?
C6 C5 H5B 103.9 . . ?
C7 C6 C7 35(3) . 7_565 ?
C7 C6 C5 125(3) . 7_565 ?
C7 C6 H6B 100.9 . . ?
C7 C6 H6B 129.2 7_565 . ?
C7 C6 H6A 94(3) 7_565 7_565 ?
C7 C6 H6A 107(2) . 7_565 ?
C7 C6 H6A 72.8 7_565 . ?
C7 C6 H6A 101.2 . . ?
C5 C6 C7 132(3) . . ?
C5 C6 C7 101(2) 7_565 7_565 ?
C5 C6 C7 120(3) . 7_565 ?
C5 C6 C5 26(4) . 7_565 ?
C5 C6 H6B 109.3 . . ?
C5 C6 H6B 130.2 7_565 . ?
C5 C6 H6A 81.0 7_565 . ?
C5 C6 H6A 105(3) 7_565 7_565 ?
C5 C6 H6A 117(2) . 7_565 ?
C5 C6 H6A 103.0 . . ?
H6B C6 H6A 73.3 . 7_565 ?
H6B C6 H6A 109.4 . . ?
H6A C6 C7 72.8 . 7_565 ?
H6A C6 C7 101.2 . . ?
H6A C6 C5 81.0 . 7_565 ?
H6A C6 C5 103.0 . . ?
H6A C6 H6B 109.4 . . ?
H6A C6 H6A 36.2 . 7_565 ?
H6A C6 H6A 0.0 . . ?
H6A C6 H6A 36.2 . 7_565 ?
O1 C3 H3A 112.9 . . ?
O1 C3 H3B 111.1 . . ?
O1 C3 C2 103(3) . . ?
O1 C3 C2 91(3) . 7_575 ?
H3A C3 H3B 107.5 . . ?
C2 C3 H3A 91.7 7_575 . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 114.1 . . ?
C2 C3 H3B 140.8 7_575 . ?
C2 C3 C2 27(3) . 7_575 ?
N1 C1 N1 0.0(17) 7_575 . ?
N1 C1 H1A 34.6(9) 7_575 7_575 ?
N1 C1 H1A 34.6(9) . 7_575 ?
N1 C1 H1D 105.8 . . ?
N1 C1 H1D 105.8 7_575 . ?
N1 C1 H1E 107.4 . . ?
N1 C1 H1E 107.4 7_575 . ?
N1 C1 C2 122(4) 7_575 . ?
N1 C1 C2 122(4) . . ?
H1D C1 H1A 83.3 . 7_575 ?
H1D C1 H1E 107.8 . . ?
H1E C1 H1A 90.3 . 7_575 ?
C2 C1 H1A 156(3) . 7_575 ?
C2 C1 H1D 105.2 . . ?
C2 C1 H1E 107.4 . . ?
C3 C2 C3 35(3) . 7_575 ?
C3 C2 C1 129(3) . . ?
C3 C2 H2D 138.2 7_575 . ?
C3 C2 H2D 102.9 . . ?
C3 C2 H2E 105.8 . . ?
C3 C2 H2E 89.8 7_575 . ?
C1 C2 C3 132(3) 7_575 . ?
C1 C2 C3 120(4) 7_575 7_575 ?
C1 C2 C3 108(3) . 7_575 ?
C1 C2 C1 17(5) 7_575 . ?
C1 C2 H2D 102.5 . . ?
C1 C2 H2D 85.8 7_575 . ?
C1 C2 H2E 106.4 . . ?
C1 C2 H2E 116.1 7_575 . ?
H2D C2 H2E 108.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2C Br4 0.89 3.08 3.646(19) 123.4 1_565 yes
N2 H2C Br4 0.89 2.97 3.646(19) 133.7 7 yes
N2 H2B Br2 0.89 3.04 3.557(18) 119.1 7_565 yes
N2 H2A Br2 0.89 2.72 3.557(18) 157.3 . yes
N1 H1B Br2 0.89 2.83 3.53(2) 137.1 6_567 yes
N1 H1B O1 0.89 2.21 2.81(3) 125.1 . yes
N1 H1C Br2 0.89 3.01 3.53(2) 119.2 4_456 yes
N1 H1C Br2 0.89 3.02 3.705(19) 135.1 8_666 yes
N1 H1A Br2 0.89 2.84 3.705(19) 163.7 2_565 yes
C7 H7B Br3 1.01 3.01 3.91(3) 150.1 2 yes
C5 H5A Br4 0.87 3.14 3.97(4) 161.7 5_556 yes
C5 H5A Br4 0.87 3.14 3.64(4) 118.9 3_556 yes
C5 H5B Br1 0.97 2.88 3.76(5) 151.6 . yes
C1 H1D Br3 0.97 2.96 3.86(6) 154.4 2 yes
C1 H1E Br4 0.96 3.03 3.63(4) 121.2 2 yes
C1 H1E Br4 0.96 3.03 3.88(5) 147.8 8_676 yes

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
N2 N2 C5 H5A 0.0 7_565 . . . ?
N2 N2 C5 C6 0.0(17) 7_565 . . . ?
N2 C5 C6 C7 29(6) . . . 7_565 ?
N2 C5 C6 C7 29(6) 7_565 . . 7_565 ?
N2 C5 C6 C7 -12(7) 7_565 . . . ?
N2 C5 C6 C7 -12(7) . . . . ?
N2 C5 C6 C5 75(4) 7_565 . . 7_565 ?
N2 C5 C6 C5 75(4) . . . 7_565 ?
N2 C5 C6 H6A 106.7 7_565 . . . ?
N2 C5 C6 H6A 106.7 . . . . ?
O1 C3 C2 C3 66(2) . . . 7_575 ?
O1 C3 C2 C1 4(6) . . . . ?
O1 C3 C2 C1 -18(8) . . . 7_575 ?
O2 C7 C6 C7 -64(3) . . . 7_565 ?
O2 C7 C6 C5 19(5) . . . . ?
O2 C7 C6 C5 -13(5) . . . 7_565 ?
O2 C7 C6 H6A -100.0 . . . . ?
C8 O2 C7 H7B 62.0 . . . 7_565 ?
C8 O2 C7 C6 -175.0(19) . . . . ?
N1 N1 C1 C2 0(3) 7_575 . . . ?
N1 C1 C2 C3 -47(8) 7_575 . . . ?
N1 C1 C2 C3 -47(8) . . . . ?
N1 C1 C2 C3 -79(5) . . . 7_575 ?
N1 C1 C2 C3 -79(5) 7_575 . . 7_575 ?
N1 C1 C2 C1 59(5) . . . 7_575 ?
N1 C1 C2 C1 59(5) 7_575 . . 7_575 ?
C4 O1 C3 C2 -179(3) . . . . ?
C4 O1 C3 C2 -154.9(17) . . . 7_575 ?
C7 O2 C7 H7B -44.4 7_565 . . 7_565 ?
C7 O2 C7 C6 79(3) 7_565 . . . ?
H7B C7 C6 C7 57.3 7_565 . . 7_565 ?
H7B C7 C6 C5 108.6 7_565 . . 7_565 ?
H7B C7 C6 C5 140.6 7_565 . . . ?
H7B C7 C6 H6A 21.7 7_565 . . . ?
H5A C5 C6 C7 -153.5 . . . . ?
H5A C5 C6 C7 -112.7 . . . 7_565 ?
H5A C5 C6 C5 -67.2 . . . 7_565 ?
H5A C5 C6 H6A -35.3 . . . . ?
C3 O1 C3 C2 -55(2) 7_575 . . 7_575 ?
C3 O1 C3 C2 -80(3) 7_575 . . . ?
C1 N1 C1 N1 0(100) 7_575 . . 7_575 ?
C1 N1 C1 C2 -52(5) 7_575 . . . ?
C2 C3 C2 C3 0.00(4) 7_575 . . 7_575 ?
C2 C3 C2 C1 -62(5) 7_575 . . . ?
C2 C3 C2 C1 -84(7) 7_575 . . 7_575 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_mo_lqf_220520_3_380k_0m_a 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This problem is caused by high temperature.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_lqf_20220331_4_300k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2174142'
loop_
_audit_author_name
_audit_author_address
'Qingfeng Luo'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2023-02-18 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_audit_creation_date             2022-10-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Sn, 2(C4 H12 N O)'
_chemical_formula_sum            'C8 H24 Cl6 N2 O2 Sn'
_chemical_formula_weight         511.68
_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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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'

_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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.3736(15)
_cell_length_b                   13.195(3)
_cell_length_c                   18.117(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2001.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4952
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.500
_cell_measurement_theta_min      2.256
_shelx_estimated_absorpt_T_max   0.491
_shelx_estimated_absorpt_T_min   0.369
_exptl_absorpt_coefficient_mu    2.076
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1175 before and 0.0763 after correction.
The Ratio of minimum to maximum transmission is 0.8922.
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    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42369
_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         26.364
_diffrn_reflns_theta_min         2.248
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                1434
_reflns_number_total             2050
_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         0.297
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         2050
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.034
_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)+(0.0101P)²+1.3799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0553
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1D,H1E), C3(H3A,H3B)
2.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.500000 0.500000 0.500000 0.03757(10) Uani 1 2 d S . P . .
Cl1 Cl 0.69241(9) 0.40854(6) 0.57414(4) 0.0530(2) Uani 1 1 d . . . . .
Cl3 Cl 0.53402(9) 0.65406(6) 0.57448(5) 0.0531(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28482(9) 0.44687(6) 0.58175(5) 0.0561(2) Uani 1 1 d . . . . .
O1 O 0.4586(2) 0.26187(17) 0.71456(13) 0.0575(6) Uani 1 1 d . . . . .
N1 N 0.3774(3) 0.20028(18) 0.57539(14) 0.0536(7) Uani 1 1 d . . . . .
H1A H 0.290837 0.161596 0.579751 0.080 Uiso 1 1 calc R U . . .
H1B H 0.378758 0.228783 0.530869 0.080 Uiso 1 1 calc R U . . .
H1C H 0.375586 0.248416 0.609792 0.080 Uiso 1 1 calc R U . . .
C2 C 0.5412(4) 0.1044(2) 0.6640(2) 0.0621(9) Uani 1 1 d . . . . .
H2A H 0.442054 0.073640 0.680391 0.074 Uiso 1 1 calc R U . . .
H2B H 0.623902 0.053048 0.666794 0.074 Uiso 1 1 calc R U . . .
C1 C 0.5227(4) 0.1369(2) 0.58500(18) 0.0539(8) Uani 1 1 d . . . . .
H1D H 0.615999 0.175255 0.569986 0.065 Uiso 1 1 calc R U . . .
H1E H 0.515144 0.077491 0.553669 0.065 Uiso 1 1 calc R U . . .
C3 C 0.5831(4) 0.1894(3) 0.7156(2) 0.0668(10) Uani 1 1 d . . . . .
H3A H 0.597058 0.163363 0.765264 0.080 Uiso 1 1 calc R U . . .
H3B H 0.682504 0.220731 0.700234 0.080 Uiso 1 1 calc R U . . .
C4 C 0.4911(4) 0.3495(3) 0.7582(2) 0.0805(12) Uani 1 1 d . . . . .
H4A H 0.502336 0.330000 0.809037 0.121 Uiso 1 1 calc R U . . .
H4B H 0.404639 0.396800 0.753525 0.121 Uiso 1 1 calc R U . . .
H4C H 0.588283 0.380566 0.741559 0.121 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
Sn1 Cl1 2.4200(8) . ?
Sn1 Cl1 2.4201(8) 5_666 ?
Sn1 Cl3 2.4566(8) . ?
Sn1 Cl3 2.4566(8) 5_666 ?
Sn1 Cl2 2.4355(8) 5_666 ?
Sn1 Cl2 2.4355(8) . ?
O1 C3 1.415(4) . ?
O1 C4 1.427(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.486(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.503(4) . ?
C2 C3 1.502(4) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
Cl1 Sn1 Cl1 180.0 . 5_666 ?
Cl1 Sn1 Cl3 91.76(3) . . ?
Cl1 Sn1 Cl3 88.25(3) 5_666 . ?
Cl1 Sn1 Cl3 88.24(3) . 5_666 ?
Cl1 Sn1 Cl3 91.75(3) 5_666 5_666 ?
Cl1 Sn1 Cl2 89.34(3) . 5_666 ?
Cl1 Sn1 Cl2 90.66(3) . . ?
Cl1 Sn1 Cl2 90.66(3) 5_666 5_666 ?
Cl1 Sn1 Cl2 89.34(3) 5_666 . ?
Cl3 Sn1 Cl3 180.0 5_666 . ?
Cl2 Sn1 Cl3 90.57(3) 5_666 . ?
Cl2 Sn1 Cl3 89.43(3) 5_666 5_666 ?
Cl2 Sn1 Cl3 90.58(3) . 5_666 ?
Cl2 Sn1 Cl3 89.42(3) . . ?
Cl2 Sn1 Cl2 180.0 5_666 . ?
C3 O1 C4 113.5(3) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H2A C2 H2B 107.7 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C3 C2 C1 113.8(3) . . ?
N1 C1 C2 110.9(3) . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1D C1 H1E 108.0 . . ?
O1 C3 C2 108.9(3) . . ?
O1 C3 H3A 109.9 . . ?
O1 C3 H3B 109.9 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O1 C4 H4A 109.5 . . ?
O1 C4 H4B 109.5 . . ?
O1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Cl3 0.89 2.72 3.499(3) 146.2 8_655 yes
N1 H1A Cl2 0.89 2.90 3.611(3) 137.6 8_655 yes
N1 H1B Cl3 0.89 2.56 3.408(3) 159.0 5_666 yes
N1 H1C Cl2 0.89 2.77 3.347(3) 123.4 . yes
N1 H1C O1 0.89 2.03 2.735(3) 135.4 . yes
C2 H2B Cl1 0.97 2.97 3.782(3) 142.1 8_755 yes
C1 H1D Cl3 0.97 2.95 3.724(3) 138.1 8_755 yes

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
C1 C2 C3 O1 61.5(4) . . . . ?
C3 C2 C1 N1 -69.5(4) . . . . ?
C4 O1 C3 C2 -176.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
