# 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_t_1029_1_273k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2231652'
loop_
_audit_author_name
_audit_author_address
terigele
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Sn, 2(C3 H9 Br N)'
_chemical_formula_sum            'C6 H18 Br2 Cl6 N2 Sn'
_chemical_formula_weight         609.43
_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'
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.715(5)
_cell_length_b                   7.267(2)
_cell_length_c                   12.829(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.487(10)
_cell_angle_gamma                90
_cell_volume                     941.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4598
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      3.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.434
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5626
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       flaky
_exptl_crystal_F_000             580
_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  0.1495
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36674
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.663
_diffrn_reflns_theta_min         2.016
_diffrn_ambient_temperature      273.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1825
_reflns_number_total             3445
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.498
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         3445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.039
_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)+(0.1057P)²+0.3317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.2076
_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
2.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2A,H2B), C3(H3A,H3B)
2.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.500000 0.000000 0.500000 0.0396(2) Uani 1 2 d S T P . .
Cl1 Cl 0.35391(18) 0.0186(2) 0.30685(13) 0.0495(4) Uani 1 1 d . . . . .
Cl2 Cl 0.38558(17) 0.2628(2) 0.54681(14) 0.0473(4) Uani 1 1 d . . . . .
Cl3 Cl 0.65226(16) 0.21179(19) 0.45530(13) 0.0432(4) Uani 1 1 d . . . . .
Br1 Br 0.99642(10) 0.21065(14) 0.90910(8) 0.0822(4) Uani 1 1 d . . . . .
N1 N 0.6282(6) 0.5228(8) 0.7097(6) 0.0595(16) Uani 1 1 d . . . . .
H1A H 0.569282 0.460393 0.655743 0.071 Uiso 1 1 calc GR . . . .
H1B H 0.623273 0.641820 0.692328 0.071 Uiso 1 1 calc GR . . . .
H1C H 0.611064 0.507725 0.772419 0.071 Uiso 1 1 calc GR . . . .
C1 C 0.9991(9) 0.4532(13) 0.8494(8) 0.073(2) Uani 1 1 d . . . . .
H1D H 1.065436 0.527104 0.903006 0.087 Uiso 1 1 calc R . . . .
H1E H 1.023918 0.444055 0.783424 0.087 Uiso 1 1 calc R . . . .
C2 C 0.8675(7) 0.5467(10) 0.8210(6) 0.0544(16) Uani 1 1 d . . . . .
H2A H 0.876395 0.674288 0.802499 0.065 Uiso 1 1 calc R . . . .
H2B H 0.838074 0.544318 0.884758 0.065 Uiso 1 1 calc R . . . .
C3 C 0.7649(7) 0.4530(11) 0.7242(6) 0.0583(18) Uani 1 1 d . . . . .
H3A H 0.785452 0.475787 0.657159 0.070 Uiso 1 1 calc R . . . .
H3B H 0.768041 0.321151 0.736629 0.070 Uiso 1 1 calc R . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.0537(4) 0.0330(3) 0.0327(3) -0.0011(2) 0.0151(3) -0.0017(2)
Cl1 0.0634(10) 0.0455(8) 0.0324(7) 0.0001(6) 0.0062(7) -0.0054(7)
Cl2 0.0586(10) 0.0372(7) 0.0479(9) -0.0066(6) 0.0200(7) 0.0035(6)
Cl3 0.0541(9) 0.0380(7) 0.0406(8) -0.0001(6) 0.0198(7) -0.0084(6)
Br1 0.0872(7) 0.0837(7) 0.0686(6) -0.0025(4) 0.0165(5) 0.0229(5)
N1 0.057(4) 0.061(4) 0.054(4) 0.002(3) 0.010(3) -0.010(3)
C1 0.069(5) 0.089(5) 0.061(5) -0.013(5) 0.023(4) -0.005(5)
C2 0.060(4) 0.050(4) 0.050(4) -0.004(3) 0.014(3) -0.010(3)
C3 0.064(5) 0.056(4) 0.050(4) -0.011(3) 0.014(3) 0.004(3)

_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 2.4538(18) . ?
Sn1 Cl1 2.4537(18) 3_656 ?
Sn1 Cl2 2.4501(16) . ?
Sn1 Cl2 2.4501(16) 3_656 ?
Sn1 Cl3 2.4462(16) 3_656 ?
Sn1 Cl3 2.4462(16) . ?
Br1 C1 1.926(10) . ?
N1 C3 1.502(9) . ?
C1 C2 1.497(11) . ?
C2 C3 1.518(10) . ?

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 3_656 . ?
Cl2 Sn1 Cl1 90.10(6) 3_656 3_656 ?
Cl2 Sn1 Cl1 90.10(6) . . ?
Cl2 Sn1 Cl1 89.90(6) 3_656 . ?
Cl2 Sn1 Cl1 89.90(6) . 3_656 ?
Cl2 Sn1 Cl2 180.0 . 3_656 ?
Cl3 Sn1 Cl1 88.81(6) . . ?
Cl3 Sn1 Cl1 91.19(6) 3_656 . ?
Cl3 Sn1 Cl1 88.81(6) 3_656 3_656 ?
Cl3 Sn1 Cl1 91.19(6) . 3_656 ?
Cl3 Sn1 Cl2 89.68(6) 3_656 3_656 ?
Cl3 Sn1 Cl2 89.68(6) . . ?
Cl3 Sn1 Cl2 90.32(6) . 3_656 ?
Cl3 Sn1 Cl2 90.32(6) 3_656 . ?
Cl3 Sn1 Cl3 180.0 . 3_656 ?
C2 C1 Br1 112.0(6) . . ?
C1 C2 C3 111.2(7) . . ?
N1 C3 C2 111.1(6) . . ?

_iucr_refine_instructions_details 
;
TITL mo_T_1029_1_273K_0m_a.res in P2(1)/c
    mo_t_1029_1_273k_0m_a.res
    created by SHELXL-2018/3 at 16:49:00 on 19-Nov-2022
REM Old TITL Integration of T_1029_1_273K
REM SHELXT solution in P2(1)/c: R1 0.141, Rweak 0.004, Alpha 0.021
REM <I/s> 0.210 for 164 systematic absences, Orientation as input
REM Formula found by SHELXT: C6 Br2 Cl6 N2 Sn
CELL 0.71073 10.715 7.2674 12.8293 90 109.487 90
ZERR 2 0.0046 0.0024 0.0048 0 0.01 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Br Cl N Sn
UNIT 12 36 4 12 4 2

L.S. 10
PLAN  20
TEMP -0.15
LIST 6
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\mo_T_1029_1_273K_0m_a.hkl">
REM </olex2.extras>

WGHT    0.105700    0.331700
FVAR       0.35685
SN1   6    0.500000    0.000000    0.500000    10.50000    0.05375    0.03297 =
         0.03266   -0.00114    0.01512   -0.00167
CL1   4    0.353913    0.018617    0.306852    11.00000    0.06339    0.04551 =
         0.03235    0.00013    0.00624   -0.00537
CL2   4    0.385582    0.262809    0.546810    11.00000    0.05857    0.03718 =
         0.04791   -0.00661    0.02002    0.00348
CL3   4    0.652262    0.211786    0.455300    11.00000    0.05409    0.03798 =
         0.04057   -0.00007    0.01985   -0.00841
BR1   3    0.996416    0.210648    0.909100    11.00000    0.08715    0.08366 =
         0.06863   -0.00255    0.01648    0.02287
N1    5    0.628206    0.522849    0.709689    11.00000    0.05695    0.06068 =
         0.05420    0.00212    0.00969   -0.01012
AFIX 137
H1A   2    0.569282    0.460393    0.655743    11.00000   -1.20000
H1B   2    0.623273    0.641820    0.692328    11.00000   -1.20000
H1C   2    0.611064    0.507725    0.772419    11.00000   -1.20000
AFIX   0
C1    1    0.999104    0.453196    0.849367    11.00000    0.06878    0.08903 =
         0.06118   -0.01283    0.02281   -0.00502
AFIX  23
H1D   2    1.065436    0.527104    0.903006    11.00000   -1.20000
H1E   2    1.023918    0.444055    0.783424    11.00000   -1.20000
AFIX   0
C2    1    0.867507    0.546652    0.821001    11.00000    0.05976    0.05049 =
         0.04987   -0.00435    0.01430   -0.01021
AFIX  23
H2A   2    0.876395    0.674288    0.802499    11.00000   -1.20000
H2B   2    0.838074    0.544318    0.884758    11.00000   -1.20000
AFIX   0
C3    1    0.764945    0.452974    0.724170    11.00000    0.06393    0.05626 =
         0.05042   -0.01129    0.01352    0.00365
AFIX  23
H3A   2    0.785452    0.475787    0.657159    11.00000   -1.20000
H3B   2    0.768041    0.321151    0.736629    11.00000   -1.20000
AFIX   0
HKLF 4




REM  mo_T_1029_1_273K_0m_a.res in P2(1)/c
REM wR2 = 0.2076, GooF = S = 1.039, Restrained GooF = 1.039 for all data
REM R1 = 0.0604 for 1825 Fo > 4sig(Fo) and 0.1289 for all 3445 data
REM 80 parameters refined using 0 restraints

END  
     
WGHT      0.1062      0.0000 

REM Highest difference peak  1.498,  deepest hole -1.345,  1-sigma level  0.195
Q1    1   0.6263  0.2568  0.4567  11.00000  0.05    1.50
Q2    1   0.6065  0.2052  0.4197  11.00000  0.05    1.28
Q3    1   0.9961  0.7917  0.9151  11.00000  0.05    1.27
Q4    1   0.6716  0.2616  0.4597  11.00000  0.05    1.27
Q5    1   0.3429  0.2395  0.5308  11.00000  0.05    1.16
Q6    1   0.6650  0.1500  0.4662  11.00000  0.05    1.03
Q7    1   0.3491  0.0545  0.3346  11.00000  0.05    0.74
Q8    1   0.4143  0.2514  0.5340  11.00000  0.05    0.71
Q9    1   0.4194 -0.0093  0.3963  11.00000  0.05    0.67
Q10   1   1.0023  0.4977  0.8607  11.00000  0.05    0.67
Q11   1   0.3750  0.3419  0.5303  11.00000  0.05    0.65
Q12   1   0.4948 -0.0938  0.4878  11.00000  0.05    0.62
Q13   1   1.0636  0.2276  1.0271  11.00000  0.05    0.55
Q14   1   0.3867  0.0659  0.4084  11.00000  0.05    0.54
Q15   1   0.5599  0.0761  0.4271  11.00000  0.05    0.53
Q16   1   0.3784 -0.2015  0.2227  11.00000  0.05    0.51
Q17   1   1.1210  0.2401  0.9691  11.00000  0.05    0.50
Q18   1   0.5410  0.1683  0.4676  11.00000  0.05    0.49
Q19   1   1.0568 -0.0054  0.9013  11.00000  0.05    0.49
Q20   1   0.5321  0.3233  0.4634  11.00000  0.05    0.48

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0604 for 1825 Fo > 4sig(Fo) and 0.1289 for all 38497 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.50, deepest hole -1.35
  REM Mean Shift 0, Max Shift 0.000.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.1289
  REM R1_gt = 0.0604
  REM wR_ref = 0.2076
  REM GOOF = 1.039
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 38497
  REM Reflections_gt = 1825
  REM Parameters = n/a
  REM Hole = -1.35
  REM Peak = 1.50
  REM Flack = n/a

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

data_mo_t_1119_2_333k_autored
_database_code_depnum_ccdc_archive 'CCDC 2231655'
loop_
_audit_author_name
_audit_author_address
terigele
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
_audit_creation_date             2022-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 Sn, 4(C0.75 H2.25 Br0.5 N0.25)'
_chemical_formula_sum            'C3 H9 Br7 N Sn'
_chemical_formula_weight         737.17
_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'
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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.0559(15)
_cell_length_b                   7.6425(6)
_cell_length_c                   12.6907(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.813(13)
_cell_angle_gamma                90
_cell_volume                     1031.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1189
_cell_measurement_temperature    333.00(10)
_cell_measurement_theta_max      19.2480
_cell_measurement_theta_min      1.9240
_shelx_estimated_absorpt_T_max   0.270
_shelx_estimated_absorpt_T_min   0.176
_exptl_absorpt_coefficient_mu    14.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       flaky
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1480
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1962
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.170
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      333.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -25.75 154.25   1.00    1.00 -25.75   0.00  73.76    --   180
  2  φ    154.25 334.25   1.00    1.00 -25.75   0.00  73.76    --   180
  3  φ   -126.27  57.33   0.90    2.00  85.97  -0.89  31.50    --   204
  4  ω    -41.55   4.35   0.90    2.00    --   -0.19  91.10-155.43   51
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0035321000
_diffrn_orient_matrix_UB_12      0.0286184000
_diffrn_orient_matrix_UB_13      0.0539341000
_diffrn_orient_matrix_UB_21      -0.0046387000
_diffrn_orient_matrix_UB_22      0.0881789000
_diffrn_orient_matrix_UB_23      -0.0180783000
_diffrn_orient_matrix_UB_31      -0.0664142000
_diffrn_orient_matrix_UB_32      -0.0047202000
_diffrn_orient_matrix_UB_33      -0.0117385000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                725
_reflns_number_total             1962
_reflns_odcompleteness_completeness 90.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.89
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.833
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1962
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.1984
_refine_ls_R_factor_gt           0.1002
_refine_ls_restrained_S_all      0.945
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3161
_refine_ls_wR_factor_ref         0.3662
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.7(4)
 -0.7(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
3. Restrained distances
 C6-C5
 1.48 with sigma of 0.02
 Br5-C3
 2.3 with sigma of 0.02
 N2-C6 = C6-C5
 1.48 with sigma of 0.02
 N1-C1 = C1-C2
 1.48 with sigma of 0.02
 Br6-C4
 2.33 with sigma of 0.02
 C6-C5 = C5-C4
 1.48 with sigma of 0.02
 C3-C2 = C2-C1
 1.48 with sigma of 0.02
 C1-C2 = C2-C3
 1.48 with sigma of 0.02
 N2-C5
 2.41 with sigma of 0.04
 N1-C2
 2.41 with sigma of 0.04
 C6-C4
 2.41 with sigma of 0.04
 C3-C1
 2.41 with sigma of 0.04
 C1-C3
 2.41 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Br5 \\sim N1 \\sim C1 \\sim C2 \\sim C3: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(Br6) \\sim
Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C2) \\sim Ueq, Uanis(Br5) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
5. Rigid body (RIGU) restrains
 Br5, N1, C1, C2, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Br6, N2, C4, C5, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Br6, C4, C5, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: Br5(0.5) N1(0.25) H1A(0.25) H1B(0.25) H1C(0.25) C1(0.25) H1D(0.25)
 H1E(0.25) C2(0.25) H2A(0.25) H2B(0.25) C3(0.25) H3A(0.25) H3B(0.25) Br6(0.5)
 N2(0.25) H2C(0.25) H2D(0.25) H2E(0.25) C4(0.25) H4A(0.25) H4B(0.25) C5(0.25)
 H5A(0.25) H5B(0.25) C6(0.25) H6A(0.25) H6B(0.25)
 Fixed X: Br5(0.7137)
 Fixed Y: Br5(0.26717)
 Fixed Z: Br5(-0.045481)
7.a Riding coordinates:
 N1(H1A,H1B,H1C), N2(H2C,H2D,H2E)
7.b Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.4521(2) 0.250000 0.23293(17) 0.0756(9) Uani 1 2 d S T P . .
Br1 Br 0.6121(5) 0.250000 0.4239(3) 0.1212(16) Uani 1 2 d S T P . .
Br2 Br 0.3271(4) 0.4929(3) 0.2976(3) 0.1200(13) Uani 1 1 d . . . . .
Br3 Br 0.2923(4) 0.250000 0.0414(3) 0.1134(15) Uani 1 2 d S T P . .
Br4 Br 0.5801(3) 0.0105(4) 0.1692(3) 0.1188(13) Uani 1 1 d . . . . .
Br5 Br 0.713700 0.267170 -0.045481 0.80(3) Uani 0.5 1 d D U . A -1
N1 N 0.971(5) 0.043(5) 0.202(4) 0.051(9) Uani 0.25 1 d D U . A -1
H1A H 0.995141 0.064018 0.141420 0.062 Uiso 0.25 1 d R . . A -1
H1B H 0.899501 -0.016092 0.184760 0.062 Uiso 0.25 1 d R . . A -1
H1C H 1.030462 -0.019192 0.248439 0.062 Uiso 0.25 1 d R . . A -1
C1 C 0.956(5) 0.213(5) 0.256(3) 0.059(9) Uani 0.25 1 d D U . A -1
H1D H 0.869844 0.225996 0.259581 0.070 Uiso 0.25 1 calc R . . A -1
H1E H 1.010801 0.215356 0.330536 0.070 Uiso 0.25 1 calc R . . A -1
C2 C 0.990(4) 0.355(5) 0.190(3) 0.060(9) Uani 0.25 1 d D U . A -1
H2A H 1.073256 0.335046 0.181307 0.072 Uiso 0.25 1 calc R . . A -1
H2B H 0.989066 0.466715 0.225560 0.072 Uiso 0.25 1 calc R . . A -1
C3 C 0.895(4) 0.353(8) 0.082(4) 0.060(10) Uani 0.25 1 d D U . A -1
H3A H 0.952875 0.331342 0.037486 0.072 Uiso 0.25 1 calc R . . A -1
H3B H 0.881071 0.478313 0.075008 0.072 Uiso 0.25 1 calc R . . A -1
Br6 Br 0.0387(12) 0.697(4) 0.3658(13) 0.361(12) Uani 0.5 1 d D U . B -1
N2 N 0.385(3) 0.259(17) 0.578(3) 0.056(11) Uani 0.25 1 d D U . B -1
H2C H 0.415479 0.283435 0.522038 0.068 Uiso 0.25 1 d R . . B -1
H2D H 0.434369 0.180365 0.621459 0.068 Uiso 0.25 1 d R . . B -1
H2E H 0.382499 0.355875 0.616449 0.068 Uiso 0.25 1 d R . . B -1
C4 C 0.128(8) 0.462(8) 0.479(6) 0.085(13) Uani 0.25 1 d D U . B -1
H4A H 0.141857 0.393783 0.418800 0.102 Uiso 0.25 1 calc R . . B -1
H4B H 0.207352 0.521019 0.508098 0.102 Uiso 0.25 1 calc R . . B -1
C5 C 0.161(4) 0.316(6) 0.557(4) 0.076(11) Uani 0.25 1 d D U . B -1
H5A H 0.192979 0.363679 0.630329 0.091 Uiso 0.25 1 calc R . . B -1
H5B H 0.085503 0.250237 0.555436 0.091 Uiso 0.25 1 calc RS T P B -1
C6 C 0.256(4) 0.195(6) 0.536(6) 0.073(11) Uani 0.25 1 d D U . B -1
H6A H 0.247908 0.082781 0.568979 0.088 Uiso 0.25 1 calc R . . B -1
H6B H 0.238230 0.177327 0.457412 0.088 Uiso 0.25 1 calc R . . B -1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.125(2) 0.0449(12) 0.0622(16) 0.000 0.0345(13) 0.000
Br1 0.175(4) 0.104(3) 0.078(3) 0.000 0.022(3) 0.000
Br2 0.177(3) 0.0781(19) 0.121(3) -0.0138(17) 0.068(2) 0.0173(17)
Br3 0.154(4) 0.091(3) 0.093(3) 0.000 0.031(3) 0.000
Br4 0.164(3) 0.087(2) 0.113(3) -0.0031(16) 0.050(2) 0.0153(17)
Br5 0.80(3) 0.79(3) 0.79(3) 0.00(2) 0.205(19) 0.00(2)
N1 0.048(15) 0.056(11) 0.045(14) 0.013(8) 0.002(11) 0.006(9)
C1 0.058(11) 0.058(11) 0.058(11) 0.006(6) 0.012(7) 0.000(7)
C2 0.061(11) 0.057(11) 0.061(11) 0.006(6) 0.014(6) 0.000(6)
C3 0.060(12) 0.060(12) 0.060(11) 0.008(7) 0.016(7) -0.001(7)
Br6 0.265(10) 0.36(2) 0.479(17) 0.004(16) 0.146(12) 0.025(12)
N2 0.069(11) 0.047(17) 0.056(18) 0.002(18) 0.021(9) 0.004(9)
C4 0.084(16) 0.083(14) 0.087(15) 0.000(9) 0.021(9) 0.006(8)
C5 0.065(12) 0.079(14) 0.081(14) -0.004(8) 0.016(8) -0.003(7)
C6 0.071(12) 0.074(13) 0.075(14) 0.000(8) 0.021(8) -0.004(7)

_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 Br1 2.582(5) . ?
Sn1 Br2 2.578(3) 4_565 ?
Sn1 Br2 2.578(3) . ?
Sn1 Br3 2.586(5) . ?
Sn1 Br4 2.575(3) 4_565 ?
Sn1 Br4 2.575(3) . ?
Br5 C3 2.303(19) . ?
N1 H1A 0.8899 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8901 . ?
N1 C1 1.50(2) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 C2 1.484(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.482(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
Br6 C4 2.346(19) . ?
N2 H2C 0.8903 . ?
N2 H2D 0.8899 . ?
N2 H2E 0.8900 . ?
N2 C6 1.47(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.47(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.474(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Sn1 Br3 179.84(16) . . ?
Br2 Sn1 Br1 89.48(12) 4_565 . ?
Br2 Sn1 Br1 89.48(12) . . ?
Br2 Sn1 Br2 92.14(16) 4_565 . ?
Br2 Sn1 Br3 90.63(12) 4_565 . ?
Br2 Sn1 Br3 90.63(12) . . ?
Br4 Sn1 Br1 90.01(13) 4_565 . ?
Br4 Sn1 Br1 90.01(13) . . ?
Br4 Sn1 Br2 88.63(12) . 4_565 ?
Br4 Sn1 Br2 179.07(13) 4_565 4_565 ?
Br4 Sn1 Br2 179.07(13) . . ?
Br4 Sn1 Br2 88.63(12) 4_565 . ?
Br4 Sn1 Br3 89.88(11) . . ?
Br4 Sn1 Br3 89.88(11) 4_565 . ?
Br4 Sn1 Br4 90.59(16) 4_565 . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 110.0 . . ?
C1 N1 H1B 110.2 . . ?
C1 N1 H1C 108.1 . . ?
N1 C1 H1D 110.3 . . ?
N1 C1 H1E 110.3 . . ?
H1D C1 H1E 108.6 . . ?
C2 C1 N1 107(3) . . ?
C2 C1 H1D 110.3 . . ?
C2 C1 H1E 110.3 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
C1 C2 C3 107(2) . . ?
H2A C2 H2B 108.5 . . ?
C3 C2 H2A 110.2 . . ?
C3 C2 H2B 110.2 . . ?
Br5 C3 H3A 97.5 . . ?
Br5 C3 H3B 97.5 . . ?
C2 C3 Br5 156(3) . . ?
C2 C3 H3A 97.5 . . ?
C2 C3 H3B 97.5 . . ?
H3A C3 H3B 103.6 . . ?
H2C N2 H2D 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C6 N2 H2C 108.6 . . ?
C6 N2 H2D 112.1 . . ?
C6 N2 H2E 107.7 . . ?
Br6 C4 H4A 93.5 . . ?
Br6 C4 H4B 93.5 . . ?
H4A C4 H4B 103.1 . . ?
C5 C4 Br6 169(5) . . ?
C5 C4 H4A 93.5 . . ?
C5 C4 H4B 93.5 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 C4 114(3) . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
N2 C6 C5 113(3) . . ?
N2 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?

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 C2 C3 65(6) . . . . ?
C1 C2 C3 Br5 8(14) . . . . ?
Br6 C4 C5 C6 159(29) . . . . ?
C4 C5 C6 N2 82(8) . . . . ?

_iucr_refine_instructions_details 
;
TITL mo_t_1119_2_333k_autored_a.res in P2(1)/m
    mo_t_1119_2_333k_autored.res
    created by SHELXL-2018/3 at 14:10:54 on 05-Dec-2022
REM Old TITL mo_T_1119_2_333K_autored in P2(1)/m
REM SHELXT solution in P2(1)/m
REM R1 0.325, Rweak 0.082, Alpha 0.133, Orientation as input
REM Formula found by SHELXT: C8 O3 Br1 Sn
CELL 0.71073 11.0559 7.6425 12.6907 90 105.813 90
ZERR 2 0.0015 0.0006 0.0015 0 0.013 0
LATT 1
SYMM -X,0.5+Y,-Z
SFAC C H Br N Sn
UNIT 6 18 14 2 2
DFIX 1.48 C6 C5
DFIX 2.3 Br5 C3
DFIX 1.48 N2 C6 C6 C5
DFIX 1.48 N1 C1 C1 C2
DFIX 2.33 Br6 C4
DFIX 1.48 C6 C5 C5 C4
DFIX 1.48 C3 C2 C2 C1
DFIX 1.48 C1 C2 C2 C3
DANG 2.41 N2 C5
DANG 2.41 N1 C2
DANG 2.41 C6 C4
DANG 2.41 C3 C1
DANG 2.41 C1 C3
SIMU 0.01 0.02 2 Br5 > C3
RIGU 0.001 0.001 Br5 > C3
RIGU 0.001 0.001 Br6 > C6
RIGU 0.001 0.001 Br6 C4 > C6
ISOR 0.01 0.02 N2 C5 C4 Br6 C6
ISOR 0.01 0.02 C2 Br5 C3 C1 N1

L.S. 40 0 0
PLAN  11
SIZE 0.12 0.15 0.18
TEMP 60
FREE Br2 C5
CONF
LIST 4
MORE -1
BOND $H
fmap 2 53
acta
SHEL 999 0.84
OMIT 1 0 0
OMIT 2 0 0
OMIT 0 2 0
OMIT 0 1 2
OMIT 0 0 1
OMIT -3 0 15
OMIT 1 0 2
REM <olex2.extras>
REM <HklSrc "%.\\mo_T_1119_2_333K_autored.hkl">
REM </olex2.extras>

WGHT    0.200000
BASF  -0.68931
FVAR       2.40490
SN1   5    0.452070    0.250000    0.232931    10.50000    0.12495    0.04487 =
         0.06218    0.00000    0.03452    0.00000
BR1   3    0.612072    0.250000    0.423862    10.50000    0.17489    0.10360 =
         0.07768    0.00000    0.02161    0.00000
BR2   3    0.327122    0.492931    0.297557    11.00000    0.17724    0.07813 =
         0.12056   -0.01383    0.06758    0.01726
BR3   3    0.292268    0.250000    0.041402    10.50000    0.15437    0.09111 =
         0.09298    0.00000    0.03086    0.00000
BR4   3    0.580096    0.010522    0.169195    11.00000    0.16384    0.08667 =
         0.11303   -0.00312    0.04980    0.01531
PART -1
BR5   3   10.713700   10.267170    9.954519    10.50000    0.79680    0.78977 =
         0.79443   -0.00089    0.20467   -0.00016
N1    4    0.971481    0.043278    0.201890    10.25000    0.04756    0.05560 =
         0.04472    0.01345    0.00174    0.00617
AFIX   3
H1A   2    0.995141    0.064018    0.141420    10.25000   -1.20000
H1B   2    0.899501   -0.016092    0.184760    10.25000   -1.20000
H1C   2    1.030462   -0.019192    0.248439    10.25000   -1.20000
AFIX   0
C1    1    0.956033    0.212503    0.256446    10.25000    0.05766    0.05801 =
         0.05796    0.00624    0.01205   -0.00046
AFIX  23
H1D   2    0.869844    0.225996    0.259581    10.25000   -1.20000
H1E   2    1.010801    0.215356    0.330536    10.25000   -1.20000
AFIX   0
C2    1    0.989786    0.354586    0.189925    10.25000    0.06104    0.05716 =
         0.06053    0.00626    0.01444   -0.00017
AFIX  23
H2A   2    1.073256    0.335046    0.181307    10.25000   -1.20000
H2B   2    0.989066    0.466715    0.225560    10.25000   -1.20000
AFIX   0
C3    1    0.895354    0.353076    0.081677    10.25000    0.06021    0.05962 =
         0.05951    0.00775    0.01561   -0.00123
AFIX  23
H3A   2    0.952875    0.331342    0.037486    10.25000   -1.20000
H3B   2    0.881071    0.478313    0.075008    10.25000   -1.20000
AFIX   0

BR6   3    0.038705    0.697424    0.365806    10.50000    0.26541    0.36331 =
         0.47918    0.00391    0.14615    0.02482
N2    4    0.385029    0.258725    0.578438    10.25000    0.06897    0.04683 =
         0.05560    0.00211    0.02141    0.00375
AFIX   3
H2C   2    0.415479    0.283435    0.522038    10.25000   -1.20000
H2D   2    0.434369    0.180365    0.621459    10.25000   -1.20000
H2E   2    0.382499    0.355875    0.616449    10.25000   -1.20000
AFIX   0
C4    1    0.127666    0.461731    0.478884    10.25000    0.08416    0.08254 =
         0.08653   -0.00030    0.02107    0.00611
AFIX  23
H4A   2    0.141857    0.393783    0.418800    10.25000   -1.20000
H4B   2    0.207352    0.521019    0.508098    10.25000   -1.20000
AFIX   0
C5    1    0.161076    0.315966    0.557170    10.25000    0.06521    0.07929 =
         0.08068   -0.00422    0.01612   -0.00293
AFIX  23
H5A   2    0.192979    0.363679    0.630329    10.25000   -1.20000
H5B   2    0.085503    0.250237    0.555436    10.25000   -1.20000
AFIX   0
C6    1    0.255563    0.195112    0.535799    10.25000    0.07116    0.07389 =
         0.07463   -0.00045    0.02051   -0.00373
AFIX  23
H6A   2    0.247908    0.082781    0.568979    10.25000   -1.20000
H6B   2    0.238230    0.177327    0.457412    10.25000   -1.20000
AFIX   0
HKLF 5




REM  mo_t_1119_2_333k_autored_a.res in P2(1)/m
REM wR2 = 0.3662, GooF = S = 0.956, Restrained GooF = 0.945 for all data
REM R1 = 0.1002 for 725 Fo > 4sig(Fo) and 0.1984 for all 1962 data
REM 125 parameters refined using 134 restraints

END  
     
WGHT      0.2000      0.0000 

REM Highest difference peak  1.833,  deepest hole -1.185,  1-sigma level  0.282
Q1    1   0.9214  0.2500  0.2560  10.50000  0.05    1.83
Q2    1   0.6811  0.2500 -0.0358  10.50000  0.05    1.36
Q3    1   0.9832 -0.0042  0.1794  11.00000  0.05    1.17
Q4    1   0.7149 -0.0117  0.2199  11.00000  0.05    1.05
Q5    1   0.8447  0.2500 -0.0245  10.50000  0.05    0.96
Q6    1   0.3243  0.2500  0.0450  10.50000  0.05    0.96
Q7    1   0.5538  0.2500  0.7766  10.50000  0.05    0.92
Q8    1  -0.0235  0.7500  0.2636  10.50000  0.05    0.85
Q9    1   0.5000  0.5000  0.5000  10.50000  0.05    0.83
Q10   1   0.6419  0.2500  0.4215  10.50000  0.05    0.81
Q11   1   0.6185  0.2500  0.3021  10.50000  0.05    0.68

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.1002 for 725 Fo > 4sig(Fo) and 0.1984 for all 1969 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.83, deepest hole -1.19
  REM Mean Shift 0, Max Shift -0.001.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.1984
  REM R1_gt = 0.1002
  REM wR_ref = 0.3662
  REM GOOF = 0.956
  REM Shift_max = -0.001
  REM Shift_mean = 0
  REM Reflections_all = 1969
  REM Reflections_gt = 725
  REM Parameters = n/a
  REM Hole = -1.19
  REM Peak = 1.83
  REM Flack = n/a

  
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.301
_oxdiff_exptl_absorpt_empirical_full_min 0.209
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.7(4)
2 -0.7(4)
# start Validation Reply Form
_vrf_PLAT051_mo_t_1119_2_333k_autored 
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      13.13 %     
RESPONSE: Difference in the calculated and reported coefficients is explained 
                  by the disordered atoms
;
_vrf_PLAT026_mo_t_1119_2_333k_autored 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        37% Check 
RESPONSE: We attribute this low ratio to the bad diffraction and low resolution.
;
_vrf_PLAT043_mo_t_1119_2_333k_autored 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      79.85 Check 
RESPONSE: The mistake was caused by the disorder behaviour.
;
_vrf_PLAT084_mo_t_1119_2_333k_autored 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: Not of concern, as this is commensurate with the intrinsic
                   quality of the data (Rint).
;
_vrf_PLAT220_mo_t_1119_2_333k_autored 
;
PROBLEM: NonSolvent   Resd 1 Br   Ueq(max)/Ueq(min) Range        7.0 Ratio 
RESPONSE: Disordered solvents and disordered anions lead to this
                  high value.
;
# 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_t_1119_2_2_243k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2231654'
loop_
_audit_author_name
_audit_author_address
terigele
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 Sn, 2(C3 H9 Br N)'
_chemical_formula_sum            'C6 H18 Br8 N2 Sn'
_chemical_formula_weight         876.19
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.886(8)
_cell_length_b                   7.493(5)
_cell_length_c                   13.119(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.449(13)
_cell_angle_gamma                90
_cell_volume                     1002.7(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1028
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      20.030
_cell_measurement_theta_min      3.183
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.200
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1524 before and 0.0945 after correction.
The Ratio of minimum to maximum transmission is 0.6412.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       flaky
_exptl_crystal_F_000             796
_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  0.2820
_diffrn_reflns_av_unetI/netI     0.1146
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19346
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.472
_diffrn_reflns_theta_min         1.997
_diffrn_ambient_temperature      240.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1033
_reflns_number_total             1846
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.195
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.336
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1846
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.056
_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)+(0.1093P)²+12.4514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2368
_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
2. Restrained distances
 C2-C3 = C2-C1
 1.54 with sigma of 0.01
 N1-C3
 1.47 with sigma of 0.01
 Br4-C1
 1.9 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2A,H2B), C3(H3A,H3B)
3.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_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 0.0293(3) Uani 1 2 d S T P . .
Br1 Br 0.65825(16) 0.7136(2) 0.45408(14) 0.0475(4) Uani 1 1 d . . . . .
Br2 Br 0.65475(19) 0.4857(3) 0.70095(15) 0.0568(6) Uani 1 1 d . . . . .
Br3 Br 0.61798(17) 0.2304(2) 0.45498(14) 0.0514(5) Uani 1 1 d . . . . .
Br4 Br 0.0020(2) 0.2781(4) 0.0955(2) 0.0902(8) Uani 1 1 d D . . . .
N1 N 0.3667(8) -0.0261(17) 0.2874(11) 0.046(4) Uani 1 1 d D . . . .
H1A H 0.385285 0.003714 0.227904 0.055 Uiso 1 1 calc GR . . . .
H1B H 0.370586 -0.145463 0.295478 0.055 Uiso 1 1 calc GR . . . .
H1C H 0.425256 0.025306 0.346411 0.055 Uiso 1 1 calc GR . . . .
C1 C -0.0036(10) 0.0419(17) 0.1503(17) 0.078(7) Uani 1 1 d D . . . .
H1D H -0.026280 0.048541 0.216238 0.094 Uiso 1 1 calc R . . . .
H1E H -0.071543 -0.027926 0.095973 0.094 Uiso 1 1 calc R . . . .
C2 C 0.1299(9) -0.0513(17) 0.1766(10) 0.050(5) Uani 1 1 d D . . . .
H2A H 0.121177 -0.177599 0.192397 0.060 Uiso 1 1 calc R . . . .
H2B H 0.157461 -0.044729 0.113165 0.060 Uiso 1 1 calc R . . . .
C3 C 0.2349(8) 0.0359(18) 0.2749(9) 0.054(5) Uani 1 1 d D . . . .
H3A H 0.230775 0.165821 0.265543 0.065 Uiso 1 1 calc R . . . .
H3B H 0.216422 0.008034 0.341068 0.065 Uiso 1 1 calc R . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.0388(7) 0.0263(7) 0.0269(6) -0.0011(6) 0.0165(5) -0.0006(6)
Br1 0.0524(8) 0.0446(9) 0.0512(9) 0.0011(8) 0.0252(7) -0.0062(8)
Br2 0.0668(11) 0.0544(11) 0.0446(10) 0.0017(8) 0.0135(8) -0.0062(9)
Br3 0.0591(9) 0.0458(10) 0.0542(9) -0.0035(8) 0.0261(7) 0.0050(8)
Br4 0.0725(14) 0.1057(19) 0.0829(16) -0.0074(14) 0.0153(12) 0.0250(14)
N1 0.035(7) 0.057(9) 0.035(7) 0.006(6) -0.001(6) 0.001(7)
C1 0.050(12) 0.092(16) 0.083(15) 0.011(13) 0.010(11) -0.003(11)
C2 0.038(9) 0.049(10) 0.056(10) -0.002(9) 0.007(8) -0.004(8)
C3 0.068(11) 0.056(11) 0.039(9) 0.012(8) 0.022(8) -0.007(9)

_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 Br1 2.573(2) . ?
Sn1 Br1 2.573(2) 3_666 ?
Sn1 Br2 2.588(2) . ?
Sn1 Br2 2.588(2) 3_666 ?
Sn1 Br3 2.571(2) 3_666 ?
Sn1 Br3 2.571(2) . ?
Br4 C1 1.920(13) . ?
N1 C3 1.462(9) . ?
C1 C2 1.539(9) . ?
C2 C3 1.538(9) . ?

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
Br1 Sn1 Br1 180.0 . 3_666 ?
Br1 Sn1 Br2 90.77(7) . . ?
Br1 Sn1 Br2 89.23(7) 3_666 . ?
Br1 Sn1 Br2 90.77(7) 3_666 3_666 ?
Br1 Sn1 Br2 89.23(7) . 3_666 ?
Br2 Sn1 Br2 180.0 3_666 . ?
Br3 Sn1 Br1 90.34(8) . . ?
Br3 Sn1 Br1 90.34(8) 3_666 3_666 ?
Br3 Sn1 Br1 89.66(8) . 3_666 ?
Br3 Sn1 Br1 89.66(8) 3_666 . ?
Br3 Sn1 Br2 89.89(7) . 3_666 ?
Br3 Sn1 Br2 90.11(7) 3_666 3_666 ?
Br3 Sn1 Br2 89.89(7) 3_666 . ?
Br3 Sn1 Br2 90.11(7) . . ?
Br3 Sn1 Br3 180.00(7) 3_666 . ?
C2 C1 Br4 110.6(9) . . ?
C3 C2 C1 111.2(10) . . ?
N1 C3 C2 111.8(9) . . ?

_iucr_refine_instructions_details 
;
TITL mo_T_1119_2_2_243K_0m_a.res in P2(1)/c
    mo_t_1119_2_2_243k_0m_a.res
    created by SHELXL-2018/3 at 17:22:14 on 25-Nov-2022
REM Old TITL Integration of T_1119_2_2_243K
REM SHELXT solution in P2(1)/c: R1 0.190, Rweak 0.036, Alpha 0.053
REM <I/s> 0.335 for 160 systematic absences, Orientation as input
REM Formula found by SHELXT: C4 Br8 N4 Sn
CELL 0.71073 10.8863 7.4927 13.1193 90 110.449 90
ZERR 2 0.0076 0.0052 0.0079 0 0.013 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Br N Sn
UNIT 12 36 16 4 2
DFIX 1.54 0.01 C2 C3 C2 C1
DFIX 1.47 0.01 N1 C3
DFIX 1.9 Br4 C1

L.S. 20
PLAN  20
TEMP -33.15
LIST 6
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\mo_T_1119_2_2_243K_0m_a.hkl">
REM </olex2.extras>

WGHT    0.109300   12.451400
FVAR       0.23340
SN1   5    0.500000    0.500000    0.500000    10.50000    0.03876    0.02633 =
         0.02693   -0.00108    0.01650   -0.00061
BR1   3    0.658250    0.713629    0.454081    11.00000    0.05244    0.04458 =
         0.05123    0.00115    0.02520   -0.00615
BR2   3    0.654755    0.485735    0.700947    11.00000    0.06675    0.05442 =
         0.04460    0.00171    0.01354   -0.00622
BR3   3    0.617977    0.230364    0.454985    11.00000    0.05909    0.04583 =
         0.05422   -0.00351    0.02607    0.00503
BR4   3    0.001983    0.278140    0.095514    11.00000    0.07254    0.10567 =
         0.08290   -0.00743    0.01532    0.02504
N1    4    0.366661   -0.026088    0.287364    11.00000    0.03487    0.05670 =
         0.03527    0.00603   -0.00139    0.00060
AFIX 137
H1A   2    0.385285    0.003714    0.227904    11.00000   -1.20000
H1B   2    0.370586   -0.145463    0.295478    11.00000   -1.20000
H1C   2    0.425256    0.025306    0.346411    11.00000   -1.20000
AFIX   0
C1    1   -0.003613    0.041886    0.150318    11.00000    0.04950    0.09164 =
         0.08304    0.01089    0.01011   -0.00333
AFIX  23
H1D   2   -0.026280    0.048541    0.216238    11.00000   -1.20000
H1E   2   -0.071543   -0.027926    0.095973    11.00000   -1.20000
AFIX   0
C2    1    0.129894   -0.051344    0.176631    11.00000    0.03814    0.04879 =
         0.05556   -0.00201    0.00650   -0.00420
AFIX  23
H2A   2    0.121177   -0.177599    0.192397    11.00000   -1.20000
H2B   2    0.157461   -0.044729    0.113165    11.00000   -1.20000
AFIX   0
C3    1    0.234864    0.035923    0.274855    11.00000    0.06836    0.05598 =
         0.03945    0.01179    0.02152   -0.00714
AFIX  23
H3A   2    0.230775    0.165821    0.265543    11.00000   -1.20000
H3B   2    0.216422    0.008034    0.341068    11.00000   -1.20000
AFIX   0
HKLF 4




REM  mo_T_1119_2_2_243K_0m_a.res in P2(1)/c
REM wR2 = 0.2368, GooF = S = 1.057, Restrained GooF = 1.056 for all data
REM R1 = 0.0721 for 1033 Fo > 4sig(Fo) and 0.1478 for all 1846 data
REM 80 parameters refined using 4 restraints

END  
     
WGHT      0.1096     12.4295 

REM Highest difference peak  2.195,  deepest hole -1.619,  1-sigma level  0.336
Q1    1   0.3829  0.5027  0.4417  11.00000  0.05    2.20
Q2    1   0.7636  0.7254  0.5141  11.00000  0.05    1.64
Q3    1   0.7612  0.2706  0.5187  11.00000  0.05    1.52
Q4    1   0.4980  0.5081  0.6672  11.00000  0.05    1.30
Q5    1   0.4947  0.5309  0.4593  11.00000  0.05    1.21
Q6    1  -0.0223 -0.0056  0.2455  11.00000  0.05    1.18
Q7    1   0.7836  0.4814  0.7603  11.00000  0.05    1.11
Q8    1   0.0330 -0.2182  0.0809  11.00000  0.05    1.02
Q9    1   0.5734  0.7280  0.4402  11.00000  0.05    1.01
Q10   1  -0.1369  0.2592  0.0563  11.00000  0.05    0.98
Q11   1  -0.1391 -0.0763  0.1798  11.00000  0.05    0.95
Q12   1   0.2644 -0.0381  0.2357  11.00000  0.05    0.94
Q13   1   0.1164  0.2024  0.0778  11.00000  0.05    0.93
Q14   1   0.5496  0.5957  0.4138  11.00000  0.05    0.93
Q15   1  -0.1350  0.0020  0.3131  11.00000  0.05    0.92
Q16   1   0.1248  0.1710  0.3003  11.00000  0.05    0.91
Q17   1  -0.2483 -0.0530  0.0814  11.00000  0.05    0.91
Q18   1  -0.0246  0.0356  0.3398  11.00000  0.05    0.91
Q19   1   0.8486  0.7571  0.5195  11.00000  0.05    0.90
Q20   1   0.6986  0.5524  0.6026  11.00000  0.05    0.87

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0721 for 1033 Fo > 4sig(Fo) and 0.1478 for all 20217 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 2.20, deepest hole -1.62
  REM Mean Shift 0, Max Shift 0.000.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.1478
  REM R1_gt = 0.0721
  REM wR_ref = 0.2368
  REM GOOF = 1.057
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 20217
  REM Reflections_gt = 1033
  REM Parameters = n/a
  REM Hole = -1.62
  REM Peak = 2.20
  REM Flack = n/a

  
;
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_mo_t_1119_2_2_243k_0m_a 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Due to poor crystal quality.
;
_vrf_PLAT020_mo_t_1119_2_2_243k_0m_a 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.282 Report
RESPONSE: Due to poor crystal quality.
;
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2231653'
loop_
_audit_author_name
_audit_author_address
terigele
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Sn, 2(C3 H9 Br N)'
_chemical_formula_sum            'C6 H18 Br2 Cl6 N2 Sn'
_chemical_formula_weight         609.43
_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'
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'
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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.040(3)
_cell_length_b                   7.3622(15)
_cell_length_c                   12.282(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.063(6)
_cell_angle_gamma                90
_cell_volume                     964.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2778
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      22.715
_cell_measurement_theta_min      2.212
_shelx_estimated_absorpt_T_max   0.519
_shelx_estimated_absorpt_T_min   0.452
_exptl_absorpt_coefficient_mu    6.286
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1207 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.6028.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       flaky
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1476
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20539
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.212
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                987
_reflns_number_total             1815
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.749
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1815
_refine_ls_number_restraints     125
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0975
_refine_ls_restrained_S_all      1.056
_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)+(0.1682P)²+9.5303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2636
_refine_ls_wR_factor_ref         0.3278
_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
2. Restrained distances
 C6-C5 = C5-C4
 1.52 with sigma of 0.02
 C1-C2 = C2-C3
 1.52 with sigma of 0.02
 Br2-C4
 2 with sigma of 0.02
 N1-C3 = C3-C2
 1.52 with sigma of 0.02
 N2-C6 = C6-C5
 1.52 with sigma of 0.02
 C6-C4
 2.475 with sigma of 0.04
 C1-C3
 2.475 with sigma of 0.04
 N1-C2
 2.475 with sigma of 0.04
 N2-C5
 2.475 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Br2 \\sim N2 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Br2) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(Br1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(Br2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Rigid body (RIGU) restrains
 C4, C5, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Br1, N1, C1, C2, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: Br1(0.5) N1(0.5) H1C(0.5) H1D(0.5) H1E(0.5) C1(0.5) H1A(0.5)
 H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) Br2(0.5) N2(0.5)
 H2C(0.5) H2D(0.5) H2E(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 C6(0.5) H6A(0.5) H6B(0.5)
 Fixed X: N2(0.607181)
 Fixed Y: N2(-0.24046)
 Fixed Z: N2(0.919569)
6.a Riding coordinates:
 N1(H1C,H1D,H1E), N2(H2C,H2D,H2E)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.4609(2) 0.250000 0.73669(12) 0.0783(8) Uani 1 2 d S T P . .
Cl1 Cl 0.5864(5) 0.4855(6) 0.6757(4) 0.0900(15) Uani 1 1 d . . . . .
Cl2 Cl 0.6078(7) 0.250000 0.9244(5) 0.091(2) Uani 1 2 d S T P . .
Cl3 Cl 0.3400(5) 0.0097(5) 0.7972(4) 0.0875(15) Uani 1 1 d . . . . .
Cl4 Cl 0.3176(7) 0.250000 0.5482(5) 0.0865(19) Uani 1 2 d S T P . .
Br1 Br 0.9961(12) 0.440(3) 0.6919(15) 0.325(7) Uani 0.5 1 d . U . A -1
N1 N 0.704(4) 0.052(6) 0.518(4) 0.175(13) Uani 0.5 1 d D U . A -1
H1C H 0.683178 -0.038159 0.468437 0.210 Uiso 0.5 1 d R . . A -1
H1D H 0.663038 0.038891 0.571267 0.210 Uiso 0.5 1 d R . . A -1
H1E H 0.785928 0.050471 0.549227 0.210 Uiso 0.5 1 d R . . A -1
C1 C 0.878(4) 0.368(8) 0.575(4) 0.152(12) Uani 0.5 1 d D U . A -1
H1A H 0.885282 0.241428 0.598315 0.183 Uiso 0.5 1 calc R . . A -1
H1B H 0.810992 0.412832 0.605057 0.183 Uiso 0.5 1 calc R . . A -1
C2 C 0.793(4) 0.327(6) 0.462(3) 0.151(10) Uani 0.5 1 d D U . A -1
H2A H 0.836530 0.246577 0.421983 0.181 Uiso 0.5 1 calc R . . A -1
H2B H 0.775615 0.438950 0.419311 0.181 Uiso 0.5 1 calc R . . A -1
C3 C 0.669(3) 0.239(7) 0.464(3) 0.128(9) Uani 0.5 1 d D U . A -1
H3A H 0.615235 0.226572 0.387812 0.153 Uiso 0.5 1 calc R . . A -1
H3B H 0.625509 0.311373 0.507822 0.153 Uiso 0.5 1 calc R . . A -1
Br2 Br 1.0368(13) -0.170(2) 0.8438(16) 0.335(8) Uani 0.5 1 d D U . B -1
N2 N 0.607181 -0.240460 0.919569 0.248(15) Uani 0.5 1 d D U . B -1
H2C H 0.572020 -0.326250 0.870430 0.297 Uiso 0.5 1 d R . . B -1
H2D H 0.580850 -0.131790 0.891380 0.297 Uiso 0.5 1 d R . . B -1
H2E H 0.585620 -0.257140 0.983820 0.297 Uiso 0.5 1 d R . . B -1
C4 C 0.902(7) -0.077(10) 0.911(8) 0.306(13) Uani 0.5 1 d D U . B -1
H4A H 0.938008 0.041806 0.933744 0.368 Uiso 0.5 1 calc R . . B -1
H4B H 0.839317 -0.052221 0.840628 0.368 Uiso 0.5 1 calc R . . B -1
C5 C 0.814(5) -0.086(14) 0.987(6) 0.300(13) Uani 0.5 1 d D U . B -1
H5A H 0.754144 0.012951 0.970193 0.360 Uiso 0.5 1 calc R . . B -1
H5B H 0.861834 -0.074734 1.065541 0.360 Uiso 0.5 1 calc R . . B -1
C6 C 0.747(2) -0.268(10) 0.968(7) 0.294(13) Uani 0.5 1 d D U . B -1
H6A H 0.780129 -0.339684 0.915843 0.352 Uiso 0.5 1 calc R . . B -1
H6B H 0.762110 -0.333270 1.038475 0.352 Uiso 0.5 1 calc R . . B -1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.1437(18) 0.0393(9) 0.0616(10) 0.000 0.0441(9) 0.000
Cl1 0.146(4) 0.053(2) 0.080(3) 0.0046(18) 0.046(3) -0.013(2)
Cl2 0.146(6) 0.071(4) 0.057(3) 0.000 0.030(3) 0.000
Cl3 0.146(4) 0.047(2) 0.082(3) 0.0084(17) 0.052(3) -0.013(2)
Cl4 0.143(6) 0.058(3) 0.060(3) 0.000 0.030(3) 0.000
Br1 0.279(10) 0.360(15) 0.305(11) -0.052(13) 0.020(10) -0.076(11)
N1 0.180(19) 0.149(13) 0.20(2) 0.023(14) 0.053(16) 0.009(11)
C1 0.148(13) 0.148(15) 0.159(13) 0.001(9) 0.036(8) -0.011(9)
C2 0.142(11) 0.155(13) 0.156(12) 0.000(8) 0.039(7) -0.004(8)
C3 0.139(10) 0.135(11) 0.115(12) -0.011(9) 0.043(8) 0.005(8)
Br2 0.292(10) 0.340(17) 0.395(13) 0.012(11) 0.128(10) -0.048(10)
N2 0.250(19) 0.255(19) 0.249(19) 0.001(15) 0.086(14) 0.001(15)
C4 0.301(14) 0.307(14) 0.314(14) 0.002(7) 0.085(7) -0.006(7)
C5 0.297(14) 0.298(14) 0.304(14) 0.002(7) 0.078(7) -0.003(7)
C6 0.293(14) 0.294(14) 0.294(15) 0.001(7) 0.076(8) 0.001(7)

_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 2.455(4) 4_565 ?
Sn1 Cl1 2.455(4) . ?
Sn1 Cl2 2.449(7) . ?
Sn1 Cl3 2.446(4) 4_565 ?
Sn1 Cl3 2.446(4) . ?
Sn1 Cl4 2.441(6) . ?
Br1 C1 1.75(4) . ?
N1 H1C 0.8901 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8899 . ?
N1 C3 1.53(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.49(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.520(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
Br2 C4 2.00(2) . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
N2 C6 1.52(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.52(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.521(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Sn1 Cl1 89.8(2) 4_565 . ?
Cl2 Sn1 Cl1 89.95(17) . . ?
Cl2 Sn1 Cl1 89.95(17) . 4_565 ?
Cl3 Sn1 Cl1 88.74(16) 4_565 . ?
Cl3 Sn1 Cl1 178.54(17) 4_565 4_565 ?
Cl3 Sn1 Cl1 178.54(17) . . ?
Cl3 Sn1 Cl1 88.74(16) . 4_565 ?
Cl3 Sn1 Cl2 89.65(17) 4_565 . ?
Cl3 Sn1 Cl2 89.66(17) . . ?
Cl3 Sn1 Cl3 92.7(2) . 4_565 ?
Cl4 Sn1 Cl1 89.35(17) . . ?
Cl4 Sn1 Cl1 89.35(17) . 4_565 ?
Cl4 Sn1 Cl2 179.0(2) . . ?
Cl4 Sn1 Cl3 91.03(17) . 4_565 ?
Cl4 Sn1 Cl3 91.03(17) . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C3 N1 H1C 112.6 . . ?
C3 N1 H1D 107.6 . . ?
C3 N1 H1E 108.2 . . ?
Br1 C1 H1A 93.6 . . ?
Br1 C1 H1B 93.6 . . ?
H1A C1 H1B 103.1 . . ?
C2 C1 Br1 168(4) . . ?
C2 C1 H1A 93.6 . . ?
C2 C1 H1B 93.6 . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C1 C2 C3 115(3) . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
N1 C3 H3A 110.7 . . ?
N1 C3 H3B 110.7 . . ?
C2 C3 N1 105(2) . . ?
C2 C3 H3A 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
H2C N2 H2D 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C6 N2 H2C 113.0 . . ?
C6 N2 H2D 117.8 . . ?
C6 N2 H2E 96.7 . . ?
Br2 C4 H4A 97.8 . . ?
Br2 C4 H4B 97.8 . . ?
H4A C4 H4B 103.7 . . ?
C5 C4 Br2 155(6) . . ?
C5 C4 H4A 97.8 . . ?
C5 C4 H4B 97.8 . . ?
C4 C5 H5A 110.2 . . ?
C4 C5 H5B 110.2 . . ?
C4 C5 C6 108(3) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
N2 C6 C5 111(3) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?

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
Br1 C1 C2 C3 -170(21) . . . . ?
C1 C2 C3 N1 -66(5) . . . . ?
Br2 C4 C5 C6 -51(16) . . . . ?
C4 C5 C6 N2 -116(6) . . . . ?

_iucr_refine_instructions_details 
;
TITL 1_a.res in P2(1)/m
    1.res
    created by SHELXL-2018/3 at 16:53:40 on 19-Nov-2022
REM Old TITL 1_a.res in P2(1)/m
REM SHELXT solution in P2(1)/m
REM R1 0.331, Rweak 0.018, Alpha 0.142, Orientation as input
REM Formula found by SHELXT: Sn Cl6 C3 O
CELL 0.71073 11.0405 7.3622 12.2821 90 105.063 90
ZERR 2 0.0025 0.0015 0.0027 0 0.006 0
LATT 1
SYMM -X,0.5+Y,-Z
SFAC C H Br Cl N Sn
UNIT 12 36 4 12 4 2
DFIX 1.52 C6 C5 C5 C4
DFIX 1.52 C1 C2 C2 C3
DFIX 2 Br2 C4
DFIX 1.52 N1 C3 C3 C2
DFIX 1.52 N2 C6 C6 C5
DANG 2.475 C6 C4
DANG 2.475 C1 C3
DANG 2.475 N1 C2
DANG 2.475 N2 C5
SIMU 0.01 0.02 2 Br2 > C6
RIGU 0.001 0.001 C4 C5 C6
RIGU 0.001 0.001 C1 C2 C3
RIGU 0.001 0.001 Br1 > C3
ISOR 0.01 0.02 C5 C6 C4
ISOR 0.01 0.02 C2 C3 C1
ISOR 0.01 0.02 Br2 C6 C5 C4
ISOR 0.01 0.02 C2 C3 N1 C1 Br1
ISOR 0.01 0.02 C5 C6 N2 C4 Br2

L.S. 32
PLAN  10
SIZE 0.12 0.13 0.15
TEMP 26.85
CONF
list 4
MORE -1
BOND $H
fmap 2
acta
SHEL 999 0.84
OMIT -3 0 2
OMIT 1 1 2
OMIT -1 1 1
OMIT 1 0 0
OMIT 0 0 2
OMIT -1 0 4
OMIT 2 2 2
OMIT 1 0 1
OMIT 1 2 0
OMIT 1 1 3
OMIT 3 0 0
OMIT 0 2 2
OMIT 1 2 2
OMIT -1 0 2
OMIT 2 0 1
OMIT 2 0 0
OMIT -1 3 1
REM <olex2.extras>
REM <HklSrc "%.\\1.hkl">
REM </olex2.extras>

WGHT    0.168200    9.530300
FVAR       0.53377
SN1   6    0.460937    0.250000    0.736691    10.50000    0.14367    0.03929 =
         0.06155    0.00000    0.04409    0.00000
CL1   4    0.586444    0.485470    0.675686    11.00000    0.14645    0.05315 =
         0.08002    0.00463    0.04644   -0.01323
CL2   4    0.607794    0.250000    0.924373    10.50000    0.14578    0.07120 =
         0.05743    0.00000    0.03026    0.00000
CL3   4    0.340018    0.009717    0.797238    11.00000    0.14614    0.04705 =
         0.08169    0.00839    0.05203   -0.01278
CL4   4    0.317638    0.250000    0.548172    10.50000    0.14309    0.05824 =
         0.06015    0.00000    0.03014    0.00000
PART -1
BR1   3    0.996064    0.439793    0.691918    10.50000    0.27906    0.36043 =
         0.30542   -0.05209    0.01970   -0.07555
N1    5    0.703628    0.052241    0.517937    10.50000    0.17991    0.14875 =
         0.19915    0.02335    0.05316    0.00854
AFIX   3
H1C   2    0.683178   -0.038159    0.468437    10.50000   -1.20000
H1D   2    0.663038    0.038891    0.571267    10.50000   -1.20000
H1E   2    0.785928    0.050471    0.549227    10.50000   -1.20000
AFIX   0
C1    1    0.878279    0.367719    0.575009    10.50000    0.14804    0.14813 =
         0.15861    0.00070    0.03589   -0.01060
AFIX  23
H1A   2    0.885282    0.241428    0.598315    10.50000   -1.20000
H1B   2    0.810992    0.412832    0.605057    10.50000   -1.20000
AFIX   0
C2    1    0.792955    0.326655    0.461830    10.50000    0.14160    0.15460 =
         0.15569   -0.00045    0.03919   -0.00422
AFIX  23
H2A   2    0.836530    0.246577    0.421983    10.50000   -1.20000
H2B   2    0.775615    0.438950    0.419311    10.50000   -1.20000
AFIX   0
C3    1    0.668870    0.239102    0.463693    10.50000    0.13878    0.13484 =
         0.11545   -0.01086    0.04348    0.00518
AFIX  23
H3A   2    0.615235    0.226572    0.387812    10.50000   -1.20000
H3B   2    0.625509    0.311373    0.507822    10.50000   -1.20000
AFIX   0

BR2   3    1.036849   -0.169655    0.843824    10.50000    0.29218    0.33961 =
         0.39526    0.01234    0.12842   -0.04849
N2    5   10.607181    9.759540   10.919569    10.50000    0.25008    0.25496 =
         0.24940    0.00094    0.08573    0.00089
AFIX   3
H2C   2    0.572020   -0.326250    0.870430    10.50000   -1.20000
H2D   2    0.580850   -0.131790    0.891380    10.50000   -1.20000
H2E   2    0.585620   -0.257140    0.983820    10.50000   -1.20000
AFIX   0
C4    1    0.901988   -0.076667    0.910615    10.50000    0.30101    0.30689 =
         0.31433    0.00195    0.08548   -0.00603
AFIX  23
H4A   2    0.938008    0.041806    0.933744    10.50000   -1.20000
H4B   2    0.839317   -0.052221    0.840628    10.50000   -1.20000
AFIX   0
C5    1    0.814454   -0.085564    0.987363    10.50000    0.29731    0.29839 =
         0.30360    0.00158    0.07843   -0.00344
AFIX  23
H5A   2    0.754144    0.012951    0.970193    10.50000   -1.20000
H5B   2    0.861834   -0.074734    1.065541    10.50000   -1.20000
AFIX   0
C6    1    0.747124   -0.267654    0.967735    10.50000    0.29286    0.29419 =
         0.29368    0.00100    0.07648    0.00086
AFIX  23
H6A   2    0.780129   -0.339684    0.915843    10.50000   -1.20000
H6B   2    0.762110   -0.333270    1.038475    10.50000   -1.20000
AFIX   0
HKLF 4




REM  1_a.res in P2(1)/m
REM wR2 = 0.3278, GooF = S = 1.053, Restrained GooF = 1.056 for all data
REM R1 = 0.0975 for 987 Fo > 4sig(Fo) and 0.1576 for all 1815 data
REM 124 parameters refined using 125 restraints

END  
     
WGHT      0.1691      9.5064 

REM Highest difference peak  1.749,  deepest hole -0.985,  1-sigma level  0.202
Q1    1   0.9652  0.2500  0.7479  10.50000  0.05    1.50
Q2    1   1.0515 -0.2500  0.9461  10.50000  0.05    1.08
Q3    1   0.5000  0.0000  1.0000  10.50000  0.05    0.75
Q4    1   0.5772  0.2500  0.7615  10.50000  0.05    0.73
Q5    1   0.9851  0.2500  0.5863  10.50000  0.05    0.69
Q6    1   0.8307 -0.2500  0.9077  10.50000  0.05    0.62
Q7    1   0.5795  0.2500  0.8627  10.50000  0.05    0.60
Q8    1   0.7942  0.2500  0.5063  10.50000  0.05    0.57
Q9    1   0.2879  0.1790  0.5758  11.00000  0.05    0.57
Q10   1   0.4396  0.1644  0.7644  11.00000  0.05    0.55

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0975 for 987 Fo > 4sig(Fo) and 0.1576 for all 21149 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.75, deepest hole -0.99
  REM Mean Shift 0, Max Shift 0.000.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.1576
  REM R1_gt = 0.0975
  REM wR_ref = 0.3278
  REM GOOF = 1.053
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 21149
  REM Reflections_gt = 987
  REM Parameters = n/a
  REM Hole = -0.99
  REM Peak = 1.75
  REM Flack = n/a

  
;
_olex2_submission_special_instructions 'No special instructions were received'
