# Electronic Supplementary Material (ESI) for Inorganic 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_shi_6003_ilgu_autored
_database_code_depnum_ccdc_archive 'CCDC 2258932'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2023-04-25 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br3 Sn1, 0.166(C12), 0.083(N12)'
_chemical_formula_sum            'C2 Br3 N Sn'
_chemical_formula_weight         396.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         C2N1H4SnBr3
_chemical_oxdiff_usercomment     suntez_Iasi-SnBr2+Az
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'

_cell_length_a                   5.9849(3)
_cell_length_b                   5.9849(3)
_cell_length_c                   5.9849(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     214.37(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    131
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      23.1320
_cell_measurement_theta_min      3.3980
_shelx_estimated_absorpt_T_max   0.632
_shelx_estimated_absorpt_T_min   0.283
_exptl_absorpt_coefficient_mu    16.864
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             174
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            257
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.079
_diffrn_reflns_theta_min         3.404
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  48.00   1.00   15.00    --   17.71-109.00-109.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0246997000
_diffrn_orient_matrix_UB_12      0.0022204000
_diffrn_orient_matrix_UB_13      -0.1157812000
_diffrn_orient_matrix_UB_21      -0.0671050000
_diffrn_orient_matrix_UB_22      -0.0969610000
_diffrn_orient_matrix_UB_23      0.0122638000
_diffrn_orient_matrix_UB_31      -0.0947977000
_diffrn_orient_matrix_UB_32      0.0679759000
_diffrn_orient_matrix_UB_33      0.0213291000
_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                74
_reflns_number_total             78
_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       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         78
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      0.825
_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)+(0.0574P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0711
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C1, N1}
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(N1)
3. Others
 Fixed Sof: Br1(0.0625) C1(0.0416) N1(0.0208)
;
_atom_sites_solution_hydrogens   .
_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 0.500000 0.500000 0.0304(5) Uani 1 48 d S T P . .
Br1 Br 0.500000 0.0363(6) 0.500000 0.0788(12) Uani 0.5 8 d S T P . .
C1 C 0.095(3) 0.000000 0.095(3) 0.073(14) Uani 0.1664 4 d S T P . 1
N1 N 0.095(3) 0.000000 0.095(3) 0.073(14) Uani 0.0832 4 d S T P A 2

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 0.0304(5) 0.0304(5) 0.0304(5) 0.000 0.000 0.000
Br1 0.1039(13) 0.028(3) 0.1039(13) 0.000 0.000 0.000
C1 0.081(14) 0.06(2) 0.081(14) 0.000 -0.018(14) 0.000
N1 0.081(14) 0.06(2) 0.081(14) 0.000 -0.018(14) 0.000

_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 2.775(4) 33_666 ?
Sn1 Br1 2.775(4) 29_666 ?
Sn1 Br1 2.775(4) 5 ?
Sn1 Br1 2.775(4) 9 ?
Sn1 Br1 2.775(4) 25_666 ?
Sn1 Br1 2.775(4) . ?
C1 C1 1.39(5) 33 ?
C1 C1 0.81(3) 5 ?
C1 C1 1.14(4) 26 ?
C1 C1 1.14(4) 2 ?
C1 C1 1.39(5) 10 ?
C1 C1 1.39(5) 30 ?
C1 C1 0.81(3) 34 ?
C1 C1 1.39(5) 29 ?
C1 C1 1.61(6) 25 ?
C1 C1 0.81(3) 9 ?
C1 C1 0.81(3) 6 ?

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 33_666 9 ?
Br1 Sn1 Br1 90.0 9 . ?
Br1 Sn1 Br1 90.0 33_666 5 ?
Br1 Sn1 Br1 90.0 33_666 . ?
Br1 Sn1 Br1 180.0 25_666 . ?
Br1 Sn1 Br1 90.0 9 29_666 ?
Br1 Sn1 Br1 180.0 5 29_666 ?
Br1 Sn1 Br1 90.0 9 5 ?
Br1 Sn1 Br1 90.0 25_666 5 ?
Br1 Sn1 Br1 90.0 9 25_666 ?
Br1 Sn1 Br1 90.0 5 . ?
Br1 Sn1 Br1 90.0 33_666 29_666 ?
Br1 Sn1 Br1 90.0 33_666 25_666 ?
Br1 Sn1 Br1 90.0 25_666 29_666 ?
Br1 Sn1 Br1 90.0 29_666 . ?
C1 C1 C1 60.002(1) 5 25 ?
C1 C1 C1 60.001(1) 29 10 ?
C1 C1 C1 48.2 29 30 ?
C1 C1 C1 30.001(1) 33 25 ?
C1 C1 C1 30.001(1) 9 30 ?
C1 C1 C1 120.0 6 9 ?
C1 C1 C1 54.737(1) 9 10 ?
C1 C1 C1 45.0 2 25 ?
C1 C1 C1 73.223(2) 5 33 ?
C1 C1 C1 73.223(2) 34 30 ?
C1 C1 C1 65.9 2 33 ?
C1 C1 C1 30.001(1) 30 25 ?
C1 C1 C1 90.003(1) 34 10 ?
C1 C1 C1 33.558(2) 10 30 ?
C1 C1 C1 30.001(1) 6 33 ?
C1 C1 C1 60.0 34 25 ?
C1 C1 C1 60.002(1) 9 25 ?
C1 C1 C1 30.001(2) 5 10 ?
C1 C1 C1 65.907(1) 2 10 ?
C1 C1 C1 45.001(1) 9 2 ?
C1 C1 C1 35.3 2 30 ?
C1 C1 C1 73.223(3) 9 29 ?
C1 C1 C1 30.001(2) 29 25 ?
C1 C1 C1 45.001(1) 34 2 ?
C1 C1 C1 90.003(1) 6 30 ?
C1 C1 C1 65.907(1) 26 29 ?
C1 C1 C1 35.265(1) 2 29 ?
C1 C1 C1 90.002(2) 26 2 ?
C1 C1 C1 73.223(2) 6 10 ?
C1 C1 C1 120.0 34 5 ?
C1 C1 C1 45.0 26 25 ?
C1 C1 C1 45.001(1) 5 26 ?
C1 C1 C1 90.0 9 33 ?
C1 C1 C1 90.002(3) 6 5 ?
C1 C1 C1 48.2 33 10 ?
C1 C1 C1 90.002(2) 6 2 ?
C1 C1 C1 35.3 26 33 ?
C1 C1 C1 60.001(3) 9 5 ?
C1 C1 C1 30.0 10 25 ?
C1 C1 C1 90.0 5 2 ?
C1 C1 C1 33.558(2) 29 33 ?
C1 C1 C1 90.002(1) 34 26 ?
C1 C1 C1 60.0 33 30 ?
C1 C1 C1 45.001(2) 6 26 ?
C1 C1 C1 54.737(1) 34 33 ?
C1 C1 C1 54.737(2) 6 29 ?
C1 C1 C1 60.001(4) 34 6 ?
C1 C1 C1 60.0 6 25 ?
C1 C1 C1 30.001(2) 34 29 ?
C1 C1 C1 90.0 5 29 ?
C1 C1 C1 90.002(3) 34 9 ?
C1 C1 C1 35.3 26 10 ?
C1 C1 C1 90.002(1) 9 26 ?
C1 C1 C1 54.7 5 30 ?
C1 C1 C1 65.9 26 30 ?

_shelx_res_file                  
;
TITL shi_6003_ilgu_autored_a.res in Pm-3m
    shi_6003_ilgu_autored.res
    created by SHELXL-2018/3 at 16:21:12 on 20-Feb-2023
REM Old TITL shI_6003_IlGu_autored in P-43m
REM SHELXT solution in Pm-3m: R1 0.080, Rweak 0.089, Alpha 0.026
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: N Br3 Sn
CELL 0.71073 5.984906 5.984906 5.984906 90 90 90
ZERR 1 0.000268 0.000268 0.000268 0 0 0
LATT 1
SYMM -X,-Y,+Z
SYMM -X,+Y,-Z
SYMM +X,-Y,-Z
SYMM +Z,+X,+Y
SYMM +Z,-X,-Y
SYMM -Z,-X,+Y
SYMM -Z,+X,-Y
SYMM +Y,+Z,+X
SYMM -Y,+Z,-X
SYMM +Y,-Z,-X
SYMM -Y,-Z,+X
SYMM +Y,+X,-Z
SYMM -Y,-X,-Z
SYMM +Y,-X,+Z
SYMM -Y,+X,+Z
SYMM +X,+Z,-Y
SYMM -X,+Z,+Y
SYMM -X,-Z,-Y
SYMM +X,-Z,+Y
SYMM +Z,+Y,-X
SYMM +Z,-Y,+X
SYMM -Z,+Y,+X
SYMM -Z,-Y,-X
SFAC Br C N Sn
UNIT 3 2 1 1
EADP C1 N1
EXYZ C1 N1

L.S. 10
PLAN  5
SIZE 0.03 0.03 0.1
TEMP -93(2)
CONF
MORE -1
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\shI_6003_IlGu_autored.hkl">
REM </olex2.extras>

WGHT    0.057400
FVAR       0.83549
SN1   4    0.500000    0.500000    0.500000    10.02083    0.03040    0.03040 =
         0.03040    0.00000    0.00000    0.00000
BR1   1    0.500000    0.036294    0.500000    10.06250    0.10394    0.02843 =
         0.10394    0.00000    0.00000    0.00000
PART 1
C1    2    0.095150    0.000000    0.095150    10.04160    0.08064    0.05786 =
         0.08064    0.00000   -0.01817    0.00000

PART 2
N1    3    0.095150    0.000000    0.095150    10.02080    0.08064    0.05786 =
         0.08064    0.00000   -0.01817    0.00000
HKLF 4




REM  shi_6003_ilgu_autored_a.res in Pm-3m
REM wR2 = 0.0711, GooF = S = 0.825, Restrained GooF = 0.825 for all data
REM R1 = 0.0307 for 74 Fo > 4sig(Fo) and 0.0321 for all 78 data
REM 9 parameters refined using 0 restraints

END

WGHT      0.0176      0.0000

REM Highest difference peak  0.437,  deepest hole -0.483,  1-sigma level  0.137
Q1    1   0.1268  0.1268  0.1268  10.16667  0.05    0.44
Q2    1   0.4263  0.0000  0.2783  10.50000  0.05    0.39
Q3    1   0.2585  0.0000  0.0795  10.50000  0.05    0.37
Q4    1   0.5000  0.5000  0.3476  10.12500  0.05    0.37
Q5    1   0.5000  0.2470  0.5000  10.12500  0.05    0.36
;
_shelx_res_checksum              86129
_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 1.193
_oxdiff_exptl_absorpt_empirical_full_min 0.811
####################################################################### 
# 
# 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_shi_6167_ilgu_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2258934'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2023-04-25 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl3 Sn, C2 H6 N'
_chemical_formula_sum            'C2 H6 Cl3 N Sn'
_chemical_formula_weight         269.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         C2N1H6Sn1Cl3
_chemical_oxdiff_usercomment     'LK951_180 K_cooling'
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'
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                   8.0784(12)
_cell_length_b                   8.1003(10)
_cell_length_c                   11.5627(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.128(13)
_cell_angle_gamma                90
_cell_volume                     752.31(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1696
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.2940
_cell_measurement_theta_min      3.0640
_shelx_estimated_absorpt_T_max   0.695
_shelx_estimated_absorpt_T_min   0.601
_exptl_absorpt_coefficient_mu    4.355
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2534
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.690
_diffrn_reflns_theta_min         2.536
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00 -24.00   1.00   30.00    --  -15.29  91.00-142.00   25
  2  ω     -9.00  18.00   1.00   30.00    --  -15.29 -91.00 104.00   27
  3  ω    -21.00  44.00   1.00   30.00    --   17.71 -91.00 104.00   65
  4  ω    -39.00  -6.00   1.00   30.00    --  -15.29 -77.00   0.00   33
  5  ω    -42.00  19.00   1.00   30.00    --   17.71 -57.00-150.00   61
  6  ω      7.00  34.00   1.00   30.00    --   17.71  77.00   0.00   27
  7  ω     40.00  90.00   1.00   30.00    --   17.71 178.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0114264000
_diffrn_orient_matrix_UB_12      -0.0761964000
_diffrn_orient_matrix_UB_13      0.0282668000
_diffrn_orient_matrix_UB_21      -0.0801721000
_diffrn_orient_matrix_UB_22      0.0259929000
_diffrn_orient_matrix_UB_23      0.0123618000
_diffrn_orient_matrix_UB_31      -0.0352877000
_diffrn_orient_matrix_UB_32      -0.0343723000
_diffrn_orient_matrix_UB_33      -0.0533920000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                1952
_reflns_number_total             2534
_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 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.592
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.261
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      0.943
_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)+(0.0466P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0921
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50671
 0.49329
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B), C1(H1C,H1D)
;
_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 0.74832(7) 0.77324(6) 0.72017(4) 0.01112(15) Uani 1 1 d . . . . .
Cl2 Cl 0.5248(2) 0.5486(3) 0.70044(18) 0.0197(5) Uani 1 1 d . . . . .
Cl3 Cl 0.9758(3) 0.5567(3) 0.71596(18) 0.0207(5) Uani 1 1 d . . . . .
Cl1 Cl 0.7802(3) 0.7528(2) 0.94008(14) 0.0192(4) Uani 1 1 d . . . . .
N1 N 0.7714(9) 0.1585(8) 1.0010(5) 0.0229(17) Uani 1 1 d . . . . .
H1A H 0.863016 0.113186 1.041583 0.027 Uiso 1 1 calc R U . . .
H1B H 0.707030 0.086335 0.955680 0.027 Uiso 1 1 calc R U . . .
C2 C 0.7843(12) 0.3265(10) 0.9591(7) 0.026(2) Uani 1 1 d . . . . .
H2A H 0.722832 0.354521 0.882923 0.031 Uiso 1 1 calc R U . . .
H2B H 0.892412 0.383713 0.976312 0.031 Uiso 1 1 calc R U . . .
C1 C 0.6876(11) 0.2941(10) 1.0556(7) 0.028(2) Uani 1 1 d . . . . .
H1C H 0.564817 0.300977 1.040693 0.033 Uiso 1 1 calc R U . . .
H1D H 0.734525 0.330191 1.134152 0.033 Uiso 1 1 calc R U . . .

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 0.0139(3) 0.0104(2) 0.0091(2) -0.0002(2) 0.0012(2) 0.0001(3)
Cl2 0.0173(11) 0.0202(12) 0.0211(12) -0.0016(9) -0.0002(9) -0.0055(8)
Cl3 0.0183(11) 0.0219(13) 0.0219(12) 0.0004(9) 0.0024(9) 0.0073(8)
Cl1 0.0287(11) 0.0191(11) 0.0098(8) -0.0002(7) 0.0014(9) 0.0022(10)
N1 0.033(5) 0.014(4) 0.019(4) 0.002(3) -0.006(4) 0.006(3)
C2 0.024(5) 0.017(4) 0.037(5) 0.004(4) 0.010(5) -0.002(4)
C1 0.036(6) 0.016(4) 0.033(5) -0.004(4) 0.007(4) 0.002(4)

_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 Cl2 2.557(2) . ?
Sn1 Cl3 2.544(2) . ?
Sn1 Cl1 2.5338(17) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C2 1.452(10) . ?
N1 C1 1.468(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.453(11) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Sn1 Cl2 90.70(6) . . ?
Cl1 Sn1 Cl2 92.19(7) . . ?
Cl1 Sn1 Cl3 88.74(7) . . ?
H1A N1 H1B 114.9 . . ?
C2 N1 H1A 117.8 . . ?
C2 N1 H1B 117.8 . . ?
C2 N1 C1 59.7(5) . . ?
C1 N1 H1A 117.8 . . ?
C1 N1 H1B 117.8 . . ?
N1 C2 H2A 117.7 . . ?
N1 C2 H2B 117.7 . . ?
N1 C2 C1 60.7(5) . . ?
H2A C2 H2B 114.8 . . ?
C1 C2 H2A 117.7 . . ?
C1 C2 H2B 117.7 . . ?
N1 C1 H1C 117.8 . . ?
N1 C1 H1D 117.8 . . ?
C2 C1 N1 59.6(5) . . ?
C2 C1 H1C 117.8 . . ?
C2 C1 H1D 117.8 . . ?
H1C C1 H1D 114.9 . . ?

_shelx_res_file                  
;
TITL shi_6167_ilgu_twin1_hklf4_a.res in P2(1)/c
    shi_6167_ilgu_twin1_hklf4.res
    created by SHELXL-2018/3 at 14:23:00 on 06-Feb-2023
REM Old TITL shI_6167_IlGu_twin1_hklf4 in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.086, Rweak 0.008, Alpha 0.047
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C5 N2 Cl3 Sn
CELL 0.71073 8.0784 8.1003 11.5627 90 96.128 90
ZERR 4 0.0012 0.001 0.0014 0 0.013 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl N Sn
UNIT 8 24 12 4 4

L.S. 4 0 0
PLAN  5
SIZE 0.13 0.11 0.09
TEMP -153
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
SHEL 999 0.74
OMIT 3 -4 3
OMIT -3 2 5
OMIT -3 -3 -13
REM <olex2.extras>
REM <HklSrc "%.\\1.hkl">
REM </olex2.extras>

WGHT    0.046600
BASF   0.49329
FVAR       2.07145
SN1   5    0.748324    0.773243    0.720166    11.00000    0.01388    0.01040 =
         0.00908   -0.00020    0.00125    0.00006
CL2   3    0.524819    0.548582    0.700444    11.00000    0.01735    0.02020 =
         0.02114   -0.00158   -0.00016   -0.00548
CL3   3    0.975786    0.556739    0.715957    11.00000    0.01830    0.02194 =
         0.02186    0.00038    0.00241    0.00731
CL1   3    0.780202    0.752849    0.940084    11.00000    0.02872    0.01906 =
         0.00976   -0.00023    0.00135    0.00224
N1    4    0.771424    0.158451    1.000986    11.00000    0.03350    0.01374 =
         0.01948    0.00233   -0.00612    0.00590
AFIX  23
H1A   2    0.863016    0.113186    1.041583    11.00000   -1.20000
H1B   2    0.707030    0.086335    0.955680    11.00000   -1.20000
AFIX   0
C2    1    0.784315    0.326478    0.959068    11.00000    0.02396    0.01734 =
         0.03737    0.00423    0.00951   -0.00220
AFIX  23
H2A   2    0.722832    0.354521    0.882923    11.00000   -1.20000
H2B   2    0.892412    0.383713    0.976312    11.00000   -1.20000
AFIX   0
C1    1    0.687593    0.294089    1.055630    11.00000    0.03627    0.01558 =
         0.03272   -0.00396    0.00749    0.00159
AFIX  23
H1C   2    0.564817    0.300977    1.040693    11.00000   -1.20000
H1D   2    0.734525    0.330191    1.134152    11.00000   -1.20000
AFIX   0
HKLF 5




REM  shi_6167_ilgu_twin1_hklf4_a.res in P2(1)/c
REM wR2 = 0.0921, GooF = S = 0.943, Restrained GooF = 0.943 for all data
REM R1 = 0.0442 for 1952 Fo > 4sig(Fo) and 0.0600 for all 2534 data
REM 65 parameters refined using 0 restraints

END

WGHT      0.0466      0.0000

REM Highest difference peak  3.592,  deepest hole -0.897,  1-sigma level  0.261
Q1    1   0.8910  0.7740  0.7257  11.00000  0.05    3.59
Q2    1   0.6053  0.7746  0.7182  11.00000  0.05    3.40
Q3    1   0.6836  0.5366  0.7164  11.00000  0.05    1.51
Q4    1   1.0444  0.7820  0.7316  11.00000  0.05    1.50
Q5    1   0.4615  0.7638  0.7195  11.00000  0.05    1.42
;
_shelx_res_checksum              3630
_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 1.124
_oxdiff_exptl_absorpt_empirical_full_min 0.910
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.50671 1630 2870 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.49329 1629 2870 nmt -1.0000 0.0003 -0.0003 0.0001 -0.9998 0.0002 0.2990
-0.0004 1.0009

_twin_special_details            
;
Component 2 rotated by 179.9917° 
around [-0.00 -0.00 1.00] (reciprocal) or [0.15 -0.00 0.99] (direct)
;
####################################################################### 
# 
# 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_shi_5994_ilgu_auto
_database_code_depnum_ccdc_archive 'CCDC 2258933'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2023-04-25 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;
_audit_creation_date             2023-04-19
_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         'I3 Sn, 0.083(C24), 0.042(N24)'
_chemical_formula_sum            'C2 I3 N Sn'
_chemical_formula_weight         537.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         C2H6N1Sn1I3
_chemical_oxdiff_usercomment     Sn_sinteza_Iasi
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'
I I -0.4742 1.8119 '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      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'

_cell_length_a                   6.2847(3)
_cell_length_b                   6.2847(3)
_cell_length_c                   6.2847(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     248.23(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    86
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      22.2400
_cell_measurement_theta_min      5.6080
_shelx_estimated_absorpt_T_max   0.649
_shelx_estimated_absorpt_T_min   0.238
_exptl_absorpt_coefficient_mu    11.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            269
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.105
_diffrn_reflns_theta_min         3.242
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  35.00   1.00   15.00    --   17.63 -75.00 122.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1055388000
_diffrn_orient_matrix_UB_12      0.0360592000
_diffrn_orient_matrix_UB_13      0.0176320000
_diffrn_orient_matrix_UB_21      -0.0240372000
_diffrn_orient_matrix_UB_22      0.0963873000
_diffrn_orient_matrix_UB_23      -0.0535059000
_diffrn_orient_matrix_UB_31      -0.0321361000
_diffrn_orient_matrix_UB_32      0.0464109000
_diffrn_orient_matrix_UB_33      0.0977040000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                65
_reflns_number_total             88
_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       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.808
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      0.808
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.1166
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C1, N1}
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(N1)
3. Others
 Fixed Sof: C1(0.04165) N1(0.020825)
;
_atom_sites_solution_hydrogens   .
_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 0.0239(9) Uani 1 48 d S T P . .
I1 I 0.500000 0.000000 0.500000 0.0580(9) Uani 1 16 d S T P . .
C1 C 0.905(4) 0.000000 0.095(4) 0.039(14) Uani 0.1666 4 d S T P . 3
N1 N 0.905(4) 0.000000 0.095(4) 0.039(14) Uani 0.0833 4 d S T P A 4

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 0.0239(9) 0.0239(9) 0.0239(9) 0.000 0.000 0.000
I1 0.0778(12) 0.0184(11) 0.0778(12) 0.000 0.000 0.000
C1 0.036(14) 0.05(3) 0.036(14) 0.000 0.025(16) 0.000
N1 0.036(14) 0.05(3) 0.036(14) 0.000 0.025(16) 0.000

_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 I1 3.14233(17) 5_566 ?
Sn1 I1 3.14233(17) 1_565 ?
Sn1 I1 3.14233(17) . ?
Sn1 I1 3.14233(17) 2_655 ?
Sn1 I1 3.14233(17) 2 ?
Sn1 I1 3.14233(17) 5_565 ?
C1 C1 0.84(3) 5 ?
C1 C1 1.46(5) 31_755 ?
C1 C1 1.19(4) 27 ?
C1 C1 1.68(6) 25_755 ?
C1 C1 1.46(5) 26_665 ?
C1 C1 0.84(3) 4_665 ?
C1 C1 1.46(5) 29_755 ?
C1 C1 1.46(5) 28_645 ?
C1 C1 0.84(3) 7 ?
C1 C1 0.84(3) 2_645 ?
C1 C1 1.19(4) 3_755 ?

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
I1 Sn1 I1 90.0 5_566 . ?
I1 Sn1 I1 90.0 2 5_565 ?
I1 Sn1 I1 180.0 2 2_655 ?
I1 Sn1 I1 180.0 . 1_565 ?
I1 Sn1 I1 90.0 . 2_655 ?
I1 Sn1 I1 90.0 5_566 1_565 ?
I1 Sn1 I1 90.0 . 5_565 ?
I1 Sn1 I1 90.0 1_565 2 ?
I1 Sn1 I1 90.0 1_565 5_565 ?
I1 Sn1 I1 90.0 5_566 2_655 ?
I1 Sn1 I1 90.0 2_655 5_565 ?
I1 Sn1 I1 90.0 5_566 2 ?
I1 Sn1 I1 90.0 1_565 2_655 ?
I1 Sn1 I1 90.0 . 2 ?
I1 Sn1 I1 180.0 5_566 5_565 ?
Sn1 I1 Sn1 180.0 5 . ?
Sn1 I1 Sn1 0.0 5 4 ?
Sn1 I1 Sn1 180.0 . 4 ?
C1 C1 C1 119.999(2) 5 4_665 ?
C1 C1 C1 45.0 3_755 25_755 ?
C1 C1 C1 73.221(1) 2_645 29_755 ?
C1 C1 C1 60.0 7 25_755 ?
C1 C1 C1 90.0 5 29_755 ?
C1 C1 C1 48.189(2) 29_755 31_755 ?
C1 C1 C1 54.735(1) 5 31_755 ?
C1 C1 C1 89.999(1) 5 7 ?
C1 C1 C1 89.999(4) 4_665 2_645 ?
C1 C1 C1 90.0 3_755 27 ?
C1 C1 C1 119.999(2) 7 2_645 ?
C1 C1 C1 60.000(4) 4_665 7 ?
C1 C1 C1 35.264(2) 3_755 29_755 ?
C1 C1 C1 60.000(1) 5 25_755 ?
C1 C1 C1 73.221(1) 4_665 31_755 ?
C1 C1 C1 60.000(4) 5 2_645 ?
C1 C1 C1 45.0 27 25_755 ?
C1 C1 C1 89.999(1) 2_645 27 ?
C1 C1 C1 89.999(2) 4_665 28_645 ?
C1 C1 C1 73.221(1) 7 28_645 ?
C1 C1 C1 60.000(1) 2_645 25_755 ?
C1 C1 C1 45.000(2) 7 27 ?
C1 C1 C1 33.557(2) 28_645 31_755 ?
C1 C1 C1 45.000(3) 5 27 ?
C1 C1 C1 65.905(2) 27 29_755 ?
C1 C1 C1 30.0 5 28_645 ?
C1 C1 C1 30.0 31_755 25_755 ?
C1 C1 C1 30.0 26_665 25_755 ?
C1 C1 C1 30.0 4_665 29_755 ?
C1 C1 C1 54.735(1) 7 29_755 ?
C1 C1 C1 60.000(1) 4_665 25_755 ?
C1 C1 C1 90.0 4_665 27 ?
C1 C1 C1 54.735(2) 2_645 28_645 ?
C1 C1 C1 65.9 3_755 28_645 ?
C1 C1 C1 90.0 7 31_755 ?
C1 C1 C1 30.0 2_645 31_755 ?
C1 C1 C1 30.0 29_755 25_755 ?
C1 C1 C1 30.000(1) 28_645 25_755 ?
C1 C1 C1 35.264(2) 3_755 31_755 ?
C1 C1 C1 65.905(1) 27 31_755 ?
C1 C1 C1 35.3 27 28_645 ?
C1 C1 C1 60.000(1) 29_755 28_645 ?

_shelx_res_file                  
;
TITL shI_5994_IlGu_auto in Pm-3m #221
    shi_5994_ilgu_auto.res
    created by SHELXL-2018/3 at 16:50:23 on 19-Apr-2023
REM reset to Pm-3m #221
CELL 0.71073 6.284665 6.284665 6.284665 90 90 90
ZERR 1 0.000335 0.000335 0.000335 0 0 0
LATT 1
SYMM -Y,+X,+Z
SYMM -X,-Y,+Z
SYMM +Y,-X,+Z
SYMM +X,-Z,+Y
SYMM +X,-Y,-Z
SYMM +X,+Z,-Y
SYMM +Z,+Y,-X
SYMM -X,+Y,-Z
SYMM -Z,+Y,+X
SYMM +Z,+X,+Y
SYMM +Y,+Z,+X
SYMM -Y,-Z,+X
SYMM +Z,-X,-Y
SYMM -Y,+Z,-X
SYMM -Z,-X,+Y
SYMM -Z,+X,-Y
SYMM +Y,-Z,-X
SYMM +Y,+X,-Z
SYMM -Y,-X,-Z
SYMM -X,+Z,+Y
SYMM -X,-Z,-Y
SYMM +Z,-Y,+X
SYMM -Z,-Y,-X
SFAC C I N Sn
UNIT 2 3 1 1
EQIV $1 +Y,-X,+Z
EQIV $2 +X,-Z,+Y
EADP C1 N1
EXYZ C1 N1

L.S. 30
PLAN  5
SIZE 0.17 0.05 0.04
TEMP -93.15(10)
CONF
BIND I1 Sn1_$1
BIND I1 Sn1_$2
MORE -1
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\shI_5994_IlGu_auto.hkl">
REM </olex2.extras>

WGHT    0.100000
FVAR       0.62230
SN1   4    0.500000    0.500000    0.500000    10.02083    0.02393    0.02393 =
         0.02393    0.00000    0.00000    0.00000
I1    2    0.500000    0.000000    0.500000    10.06250    0.07778    0.01845 =
         0.07778    0.00000    0.00000    0.00000
PART 3
C1    1    0.905410    0.000000    0.094590    10.04166    0.03594    0.04661 =
         0.03594    0.00000    0.02526    0.00000

PART 4
N1    3    0.905410    0.000000    0.094590    10.02083    0.03594    0.04661 =
         0.03594    0.00000    0.02526    0.00000
HKLF 4




REM  shI_5994_IlGu_auto in Pm-3m #221
REM wR2 = 0.1166, GooF = S = 0.808, Restrained GooF = 0.808 for all data
REM R1 = 0.0307 for 65 Fo > 4sig(Fo) and 0.0500 for all 88 data
REM 8 parameters refined using 0 restraints

END

WGHT      0.0300      0.0000

REM Highest difference peak  0.782,  deepest hole -0.802,  1-sigma level  0.200
Q1    1   1.0000  0.0000  0.2264  10.12500  0.05    0.78
Q2    1   0.7675  0.0000  0.2325  10.25000  0.05    0.63
Q3    1   0.7586  0.2414  0.2414  10.16667  0.05    0.56
Q4    1   0.5000  0.0000  0.2111  10.25000  0.05    0.56
Q5    1   0.3866  0.3866  0.3866  10.16667  0.05    0.52
;
_shelx_res_checksum              58657
_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 1.063
_oxdiff_exptl_absorpt_empirical_full_min 0.931
####################################################################### 
# 
# 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_shi_6165_ilgu
_database_code_depnum_ccdc_archive 'CCDC 2258936'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2023-04-25 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl3 Sn, C2 H6 N'
_chemical_formula_sum            'C2 H6 Cl3 N Sn'
_chemical_formula_weight         269.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         C2N1H6Sn1Cl3
_chemical_oxdiff_usercomment     'LK951_180 K_cooling'
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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.1182(6)
_cell_length_b                   11.5499(6)
_cell_length_c                   8.1286(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.283(6)
_cell_angle_gamma                90
_cell_volume                     762.16(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4554
_cell_measurement_temperature    179(2)
_cell_measurement_theta_max      29.2410
_cell_measurement_theta_min      3.0460
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    4.298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1516
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.064
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00 -13.00   1.00   50.00    --  -15.29  95.00-140.00   25
  2  ω    -18.00   8.00   1.00   50.00    --   17.71 -95.00 109.00   26
  3  ω    -29.00   0.00   1.00   50.00    --  -15.29  77.00-120.00   29
  4  ω    -86.00 -41.00   1.00   50.00    --  -15.29-178.00 -60.00   45
  5  ω    -86.00 -41.00   1.00   50.00    --  -15.29-178.00 -90.00   45
  6  ω      4.00  36.00   1.00   50.00    --  -15.29  77.00-120.00   32
  7  ω     -8.00  35.00   1.00   50.00    --   17.71  77.00 120.00   43
  8  ω     -9.00  38.00   1.00   50.00    --   17.71  77.00-150.00   47
  9  ω     46.00  88.00   1.00   50.00    --   17.71-178.00  30.00   42
 10  ω     15.00  40.00   1.00   50.00    --   17.71 -95.00 109.00   25
 11  ω    -38.00 -13.00   1.00   50.00    --  -15.29  95.00-140.00   25
 12  ω     60.00  85.00   1.00   50.00    --   17.71  57.00-150.00   25
 13  ω     20.00  47.00   1.00   50.00    --   17.71  57.00-150.00   27
 14  ω    -49.00 -23.00   1.00   50.00    --  -15.29  99.00 -44.00   26
 15  ω     -2.00  -1.00   1.00   50.00    --  -15.29  77.00   0.00    1
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0109926906
_diffrn_orient_matrix_UB_12      -0.0255789079
_diffrn_orient_matrix_UB_13      0.0786895164
_diffrn_orient_matrix_UB_21      0.0820337798
_diffrn_orient_matrix_UB_22      -0.0149615874
_diffrn_orient_matrix_UB_23      -0.0206703622
_diffrn_orient_matrix_UB_31      0.0279806736
_diffrn_orient_matrix_UB_32      0.0537803530
_diffrn_orient_matrix_UB_33      0.0315915922
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                1385
_reflns_number_total             1516
_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 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.157
_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)+6.4531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0708
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.74905
 0.25095
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C1(H1C,H1D), C2(H2A,H2B)
;
_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 0.27103(7) 0.27672(4) 0.77090(6) 0.01871(13) Uani 1 1 d . . . . .
Cl2 Cl 0.2780(3) 0.05830(13) 0.7515(2) 0.0322(5) Uani 1 1 d . . . . .
Cl1 Cl 0.0563(3) 0.28548(19) 0.5397(3) 0.0330(5) Uani 1 1 d . . . . .
Cl3 Cl 0.5014(3) 0.2952(2) 0.5612(3) 0.0367(5) Uani 1 1 d . . . . .
N1 N 0.2302(14) 0.5012(6) 0.3418(8) 0.043(2) Uani 1 1 d . . . . .
H1A H 0.150282 0.460160 0.394107 0.052 Uiso 1 1 calc R U . . .
H1B H 0.290604 0.548508 0.408183 0.052 Uiso 1 1 calc R U . . .
C1 C 0.1966(13) 0.5398(9) 0.1776(11) 0.046(3) Uani 1 1 d . . . . .
H1C H 0.241029 0.616031 0.144076 0.055 Uiso 1 1 calc R U . . .
H1D H 0.088291 0.519865 0.128754 0.055 Uiso 1 1 calc R U . . .
C2 C 0.3137(14) 0.4459(9) 0.2057(12) 0.052(3) Uani 1 1 d . . . . .
H2A H 0.279364 0.366442 0.175229 0.062 Uiso 1 1 calc R U . . .
H2B H 0.432214 0.462679 0.190562 0.062 Uiso 1 1 calc R U . . .

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 0.0248(3) 0.01443(19) 0.0169(2) 0.00102(18) -0.0004(2) 0.0008(2)
Cl2 0.0513(13) 0.0142(7) 0.0311(9) 0.0000(7) -0.0014(12) 0.0017(8)
Cl1 0.0356(12) 0.0325(11) 0.0309(11) 0.0028(9) -0.0114(9) -0.0021(9)
Cl3 0.0364(12) 0.0392(12) 0.0347(12) -0.0015(10) 0.0122(10) -0.0039(10)
N1 0.075(7) 0.029(4) 0.026(3) -0.002(3) 0.010(5) -0.012(5)
C1 0.043(6) 0.060(6) 0.035(5) 0.009(4) -0.014(5) 0.001(5)
C2 0.054(7) 0.053(6) 0.049(6) -0.018(5) 0.003(5) 0.009(5)

_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 Cl2 2.5283(15) . ?
Sn1 Cl1 2.559(2) . ?
Sn1 Cl3 2.546(2) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C1 1.433(10) . ?
N1 C2 1.449(12) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 C2 1.460(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Sn1 Cl1 90.52(7) . . ?
Cl2 Sn1 Cl3 91.43(7) . . ?
Cl3 Sn1 Cl1 90.29(7) . . ?
H1A N1 H1B 114.8 . . ?
C1 N1 H1A 117.7 . . ?
C1 N1 H1B 117.7 . . ?
C1 N1 C2 60.9(6) . . ?
C2 N1 H1A 117.7 . . ?
C2 N1 H1B 117.7 . . ?
N1 C1 H1C 117.8 . . ?
N1 C1 H1D 117.8 . . ?
N1 C1 C2 60.1(6) . . ?
H1C C1 H1D 114.9 . . ?
C2 C1 H1C 117.8 . . ?
C2 C1 H1D 117.8 . . ?
N1 C2 C1 59.0(6) . . ?
N1 C2 H2A 117.9 . . ?
N1 C2 H2B 117.9 . . ?
C1 C2 H2A 117.9 . . ?
C1 C2 H2B 117.9 . . ?
H2A C2 H2B 115.0 . . ?

_shelx_res_file                  
;
TITL shi_6165_ilgu_a.res in P2(1)/n
    shi_6165_ilgu.res
    created by SHELXL-2018/3 at 12:54:00 on 03-Feb-2023
REM Old TITL shI_6165_IlGu in P2(1)/n
REM SHELXT solution in P2(1)/n: R1 0.150, Rweak 0.034, Alpha 0.127
REM <I/s> 0.538 for 81 systematic absences, Orientation as input
REM Formula found by SHELXT: C3 Cl3 Sn
CELL 0.71073 8.1182 11.5499 8.1286 90 90.283 90
ZERR 4 0.0006 0.0006 0.0005 0 0.006 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cl N Sn
UNIT 8 24 12 4 4

L.S. 10 0 0
PLAN  5
SIZE 0.05 0.05 0.07
TEMP -94
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
SHEL 999 0.8
OMIT -5 5 7
OMIT 6 4 6
OMIT 7 2 7
OMIT 7 4 6
OMIT 5 0 7
OMIT 6 2 6
REM <olex2.extras>
REM <HklSrc "%.\\shI_6165_IlGu_tw.hkl">
REM </olex2.extras>

WGHT    0.000000    6.453100
BASF   0.25095
FVAR      10.01943
SN1   5    0.271032    0.276721    0.770905    11.00000    0.02480    0.01443 =
         0.01690    0.00102   -0.00039    0.00077
CL2   3    0.278027    0.058297    0.751516    11.00000    0.05134    0.01423 =
         0.03107    0.00000   -0.00140    0.00169
CL1   3    0.056317    0.285479    0.539734    11.00000    0.03561    0.03251 =
         0.03091    0.00278   -0.01137   -0.00215
CL3   3    0.501434    0.295161    0.561222    11.00000    0.03639    0.03916 =
         0.03475   -0.00151    0.01224   -0.00392
N1    4    0.230165    0.501160    0.341829    11.00000    0.07469    0.02861 =
         0.02616   -0.00173    0.00981   -0.01168
AFIX  23
H1A   2    0.150282    0.460160    0.394107    11.00000   -1.20000
H1B   2    0.290604    0.548508    0.408183    11.00000   -1.20000
AFIX   0
C1    1    0.196563    0.539835    0.177616    11.00000    0.04280    0.06011 =
         0.03511    0.00946   -0.01426    0.00077
AFIX  23
H1C   2    0.241029    0.616031    0.144076    11.00000   -1.20000
H1D   2    0.088291    0.519865    0.128754    11.00000   -1.20000
AFIX   0
C2    1    0.313673    0.445879    0.205718    11.00000    0.05383    0.05286 =
         0.04859   -0.01790    0.00290    0.00940
AFIX  23
H2A   2    0.279364    0.366442    0.175229    11.00000   -1.20000
H2B   2    0.432214    0.462679    0.190562    11.00000   -1.20000
AFIX   0
HKLF 5




REM  shi_6165_ilgu_a.res in P2(1)/n
REM wR2 = 0.0708, GooF = S = 1.157, Restrained GooF = 1.157 for all data
REM R1 = 0.0367 for 1385 Fo > 4sig(Fo) and 0.0415 for all 1516 data
REM 65 parameters refined using 0 restraints

END

WGHT      0.0000      6.4537

REM Highest difference peak  1.115,  deepest hole -1.155,  1-sigma level  0.142
Q1    1   0.3437  0.2808  0.6919  11.00000  0.05    1.11
Q2    1   0.1308  0.2772  0.7805  11.00000  0.05    1.08
Q3    1   0.2236  0.2249  0.7079  11.00000  0.05    0.81
Q4    1   0.1804  0.2808  0.6273  11.00000  0.05    0.67
Q5    1   0.1983  0.2941  0.6852  11.00000  0.05    0.58
;
_shelx_res_checksum              83045
_olex2_date_sample_data_collection 2023-01-26
_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 1.104
_oxdiff_exptl_absorpt_empirical_full_min 0.897
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.74905
2 0.25095

####################################################################### 
# 
# 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_shi_5985_ilgu_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2258935'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2023-04-25 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I3 Sn, C2 H6 N'
_chemical_formula_sum            'C2 H6 I3 N Sn'
_chemical_formula_weight         543.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         C2H6N1Sn1I3
_chemical_oxdiff_usercomment     Sn_sinteza_Iasi
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'
I I -0.4742 1.8119 '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      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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.0636(8)
_cell_length_b                   12.5283(13)
_cell_length_c                   17.1804(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1950.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1046
_cell_measurement_temperature    105.05(10)
_cell_measurement_theta_max      24.5910
_cell_measurement_theta_min      3.2470
_shelx_estimated_absorpt_T_max   0.714
_shelx_estimated_absorpt_T_min   0.249
_exptl_absorpt_coefficient_mu    12.034
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 -4 0.0288
9 2 -17 0.0816
-10 -3 14 0.0747
1 18 3 0.0226
12 0 8 0.0494
7 -13 -10 0.0558
-7 13 10 0.0558
6 12 13 0.0188
-6 -2 21 0.0597
-5 13 -14 0.0330
6 -11 14 0.0078
-1 -16 10 0.0211
3 -17 5 0.0052
-4 -16 -9 0.0160
-6 12 -12 0.0303

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9998 -1.0031 -3.9967 0.0143 0.0964 -0.2133
9.1709 2.2330 -16.5831 0.2060 0.8744 0.4393
-10.3280 -2.9720 13.6658 -0.1869 -0.7972 -0.5740
0.5519 17.5366 2.7466 -0.9192 0.1177 0.3757
12.0191 -0.1121 8.2120 0.3039 -0.0442 0.9517
6.7375 -13.1096 -10.0209 0.9186 0.3816 0.1029
-6.7375 13.1096 10.0209 -0.9186 -0.3816 -0.1029
6.2337 12.0689 13.1510 -0.5181 -0.2196 0.8267
-5.9745 -2.3992 21.1515 -0.1281 -0.9797 -0.1545
-4.7743 12.9625 -13.7467 -0.7564 0.5769 -0.3082
6.1999 -11.4546 14.2096 0.7146 -0.5441 0.4396
-0.6560 -16.0139 10.1605 0.7819 -0.5990 -0.1727
2.9306 -16.7881 5.1161 0.9431 -0.3324 -0.0083
-3.8557 -15.6181 -8.6374 0.7517 0.0571 -0.6571
-6.3910 12.3959 -12.2925 -0.7775 0.4773 -0.4096

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4656
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.675
_diffrn_reflns_theta_min         2.371
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00 -18.00   1.00   50.00    --  -15.29 102.00  38.00   25
  2  ω    -16.00  11.00   1.00   50.00    --   17.71-102.00 -64.00   27
  3  ω    -83.00   1.00   1.00   50.00    --  -15.29 -57.00-180.00   84
  4  ω     -1.00  37.00   1.00   50.00    --   17.71  77.00 -60.00   38
  5  ω    -17.00  39.00   1.00   50.00    --   17.71 -99.00  90.00   56
  6  ω      2.00  32.00   1.00   50.00    --   17.71  77.00 150.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0276680000
_diffrn_orient_matrix_UB_12      -0.0526303000
_diffrn_orient_matrix_UB_13      -0.0042102000
_diffrn_orient_matrix_UB_21      0.0227544000
_diffrn_orient_matrix_UB_22      0.0120310000
_diffrn_orient_matrix_UB_23      -0.0385243000
_diffrn_orient_matrix_UB_31      0.0695832000
_diffrn_orient_matrix_UB_32      0.0169951000
_diffrn_orient_matrix_UB_33      0.0142795000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                2078
_reflns_number_total             4656
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.326
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.370
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.749
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         4656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      0.749
_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)+(0.0363P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1108
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51136
 0.48864
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), N1(H1C,H1D), C2(H2A,H2B)
;
_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 0.25248(13) 0.25954(14) 0.12560(8) 0.0119(3) Uani 1 1 d . . . . .
I1 I 0.05375(14) 0.26490(13) 0.26445(9) 0.0194(4) Uani 1 1 d . . . . .
I2 I 0.27993(13) 0.50087(14) 0.11866(10) 0.0203(4) Uani 1 1 d . . . . .
I3 I 0.00924(14) 0.26889(12) 0.00867(9) 0.0211(4) Uani 1 1 d . . . . .
C1 C -0.165(2) 0.491(2) 0.1337(14) 0.025(6) Uani 1 1 d . . . . .
H1A H -0.084837 0.522747 0.102245 0.031 Uiso 1 1 calc R U . . .
H1B H -0.131274 0.447651 0.178564 0.031 Uiso 1 1 calc R U . . .
N1 N -0.298(2) 0.4560(18) 0.0930(13) 0.041(6) Uani 1 1 d . . . . .
H1C H -0.343789 0.396278 0.110737 0.049 Uiso 1 1 calc R U . . .
H1D H -0.301080 0.465344 0.040547 0.049 Uiso 1 1 calc R U . . .
C2 C -0.303(3) 0.5533(19) 0.1431(16) 0.030(7) Uani 1 1 d . . . . .
H2A H -0.308618 0.623677 0.117062 0.036 Uiso 1 1 calc R U . . .
H2B H -0.355130 0.548460 0.193503 0.036 Uiso 1 1 calc R U . . .

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 0.0130(6) 0.0096(8) 0.0130(6) -0.0023(9) 0.0001(8) 0.0006(6)
I1 0.0212(6) 0.0203(10) 0.0166(8) -0.0010(8) 0.0071(7) 0.0004(8)
I2 0.0236(8) 0.0076(8) 0.0297(8) 0.0016(8) -0.0024(7) -0.0001(10)
I3 0.0210(7) 0.0240(9) 0.0185(9) -0.0029(8) -0.0078(7) 0.0047(8)
C1 0.032(13) 0.021(15) 0.024(16) -0.001(15) -0.007(11) 0.004(13)
N1 0.064(17) 0.026(15) 0.032(15) -0.006(12) -0.002(13) 0.007(12)
C2 0.046(17) 0.011(15) 0.033(18) 0.002(13) -0.006(14) -0.010(12)

_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 I1 2.990(2) . ?
Sn1 I1 3.3209(18) 6_656 ?
Sn1 I2 3.256(3) 7_655 ?
Sn1 I2 3.036(3) . ?
Sn1 I3 2.9850(19) . ?
Sn1 I3 3.2960(19) 3 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N1 1.46(3) . ?
C1 C2 1.48(3) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N1 C2 1.49(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Sn1 I1 92.35(4) . 6_656 ?
I1 Sn1 I2 93.34(7) . . ?
I1 Sn1 I2 89.84(7) . 7_655 ?
I1 Sn1 I3 170.46(7) . 3 ?
I2 Sn1 I1 86.26(6) . 6_656 ?
I2 Sn1 I1 96.61(6) 7_655 6_656 ?
I2 Sn1 I2 175.63(8) . 7_655 ?
I2 Sn1 I3 91.28(6) . 3 ?
I2 Sn1 I3 86.02(5) 7_655 3 ?
I3 Sn1 I1 171.61(7) . 6_656 ?
I3 Sn1 I1 79.62(5) 3 6_656 ?
I3 Sn1 I1 95.23(6) . . ?
I3 Sn1 I2 89.72(6) . . ?
I3 Sn1 I2 87.01(6) . 7_655 ?
I3 Sn1 I3 93.14(4) . 3 ?
H1A C1 H1B 114.8 . . ?
N1 C1 H1A 117.7 . . ?
N1 C1 H1B 117.7 . . ?
N1 C1 C2 61.1(15) . . ?
C2 C1 H1A 117.7 . . ?
C2 C1 H1B 117.7 . . ?
C1 N1 H1C 117.7 . . ?
C1 N1 H1D 117.7 . . ?
C1 N1 C2 60.2(15) . . ?
H1C N1 H1D 114.9 . . ?
C2 N1 H1C 117.7 . . ?
C2 N1 H1D 117.7 . . ?
C1 C2 N1 58.7(15) . . ?
C1 C2 H2A 117.9 . . ?
C1 C2 H2B 117.9 . . ?
N1 C2 H2A 117.9 . . ?
N1 C2 H2B 117.9 . . ?
H2A C2 H2B 115.1 . . ?

_shelx_res_file                  
;
TITL shI_5985_IlGu_twin1_hklf4 in Pbca #61
    shi_5985_ilgu_twin1_hklf4.res
    created by SHELXL-2018/3 at 16:43:59 on 30-Jun-2022
REM reset to Pbca #61
CELL 0.71073 9.063612 12.528321 17.180408 90 90 90
ZERR 8 0.000837 0.001293 0.001625 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,-Z
SYMM -X,0.5+Y,0.5-Z
SFAC C H I N Sn
UNIT 16 48 24 8 8
EQIV $1 0.5+X,+Y,0.5-Z
EQIV $2 0.5-X,-0.5+Y,+Z
EQIV $3 0.5+X,0.5-Y,-Z

L.S. 4 0 0
PLAN  8
SIZE 0.03 0.05 0.16
TEMP -168
CONF
BIND Sn1 I1_$1
BIND Sn1 I2_$2
BIND Sn1 I3_$3
BOND
MORE -1
BOND $H
fmap 2 53
acta
SHEL 999 0.82
REM <olex2.extras>
REM <HklSrc "%.\\shI_5985_IlGu_twin1_hklf5.hkl">
REM </olex2.extras>

WGHT    0.036300
BASF   0.48864
FVAR       0.33847
SN1   5    0.252483    0.259544    0.125598    11.00000    0.01305    0.00964 =
         0.01301   -0.00234    0.00006    0.00062
I1    3    0.053750    0.264903    0.264453    11.00000    0.02124    0.02035 =
         0.01661   -0.00102    0.00706    0.00040
I2    3    0.279930    0.500866    0.118663    11.00000    0.02360    0.00764 =
         0.02968    0.00159   -0.00241   -0.00005
I3    3    0.009238    0.268886    0.008670    11.00000    0.02099    0.02397 =
         0.01847   -0.00286   -0.00779    0.00474
C1    1   -0.165013    0.490863    0.133723    11.00000    0.03176    0.02057 =
         0.02404   -0.00118   -0.00656    0.00392
AFIX  23
H1A   2   -0.084837    0.522747    0.102245    11.00000   -1.20000
H1B   2   -0.131274    0.447651    0.178564    11.00000   -1.20000
AFIX   0
N1    4   -0.297606    0.456036    0.093046    11.00000    0.06394    0.02608 =
         0.03194   -0.00597   -0.00192    0.00653
AFIX  23
H1C   2   -0.343789    0.396278    0.110737    11.00000   -1.20000
H1D   2   -0.301080    0.465344    0.040547    11.00000   -1.20000
AFIX   0
C2    1   -0.302548    0.553335    0.143121    11.00000    0.04604    0.01105 =
         0.03271    0.00190   -0.00620   -0.00965
AFIX  23
H2A   2   -0.308618    0.623677    0.117062    11.00000   -1.20000
H2B   2   -0.355130    0.548460    0.193503    11.00000   -1.20000
AFIX   0
HKLF 5




REM  shI_5985_IlGu_twin1_hklf4 in Pbca #61
REM wR2 = 0.1108, GooF = S = 0.749, Restrained GooF = 0.749 for all data
REM R1 = 0.0555 for 2078 Fo > 4sig(Fo) and 0.1370 for all 4656 data
REM 65 parameters refined using 0 restraints

END

WGHT      0.0363      0.0000

REM Highest difference peak  2.326,  deepest hole -1.410,  1-sigma level  0.370
Q1    1   0.1814  0.2334  0.0842  11.00000  0.05    2.33
Q2    1   0.3057  0.2404  0.0836  11.00000  0.05    2.07
Q3    1   0.1774  0.2407  0.1662  11.00000  0.05    2.05
Q4    1   0.1792  0.5047  0.0846  11.00000  0.05    1.98
Q5    1   0.1749  0.4944  0.1474  11.00000  0.05    1.80
Q6    1   0.3079  0.2635  0.1616  11.00000  0.05    1.78
Q7    1   0.1257  0.2432  0.2179  11.00000  0.05    1.64
Q8    1   0.3804  0.4945  0.0832  11.00000  0.05    1.63
;
_shelx_res_checksum              83438
_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 1.379
_oxdiff_exptl_absorpt_empirical_full_min 0.672
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.51136 6516 3573 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.48864 6568 3573 nmt -0.0530 0.0005 0.5271 0.0007 -1.0005 0.0003 1.8935
0.0008 0.0531

_twin_special_details            
;
Component 2 rotated by 179.9964° 
around [0.45 0.00 0.89] (reciprocal) or [0.87 0.00 0.49] (direct)
;
####################################################################### 
# 
# 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_shi_6163_ilgu_auto
_database_code_depnum_ccdc_archive 'CCDC 2258938'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2023-04-25 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl3 Sn, 2(C N0.5)'
_chemical_formula_sum            'C2 Cl3 N Sn'
_chemical_formula_weight         263.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         C2N1H6Sn1Cl3
_chemical_oxdiff_usercomment     'LK951_270 K'
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'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.6343(11)
_cell_length_b                   8.3830(6)
_cell_length_c                   8.0626(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     786.34(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    811
_cell_measurement_temperature    270.00(14)
_cell_measurement_theta_max      28.2860
_cell_measurement_theta_min      3.4990
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.614
_exptl_absorpt_coefficient_mu    4.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3120
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.131
_diffrn_reflns_theta_min         3.074
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      270.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  23.00   1.00   30.00    --  -15.29  96.00-141.00   33
  2  ω    -41.00  19.00   1.00   30.00    --  -15.29  99.00 -45.00   60
  3  ω    -39.00  -6.00   1.00   30.00    --  -15.29 -77.00  60.00   33
  4  ω    -64.00 -39.00   1.00   30.00    --  -15.29-178.00 -30.00   25
  5  ω     -8.00  34.00   1.00   30.00    --   17.71  77.00-150.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0253347000
_diffrn_orient_matrix_UB_12      -0.0117425000
_diffrn_orient_matrix_UB_13      -0.0791013000
_diffrn_orient_matrix_UB_21      0.0144414000
_diffrn_orient_matrix_UB_22      -0.0793380000
_diffrn_orient_matrix_UB_23      0.0223786000
_diffrn_orient_matrix_UB_31      -0.0535338000
_diffrn_orient_matrix_UB_32      -0.0269628000
_diffrn_orient_matrix_UB_33      -0.0313493000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                623
_reflns_number_total             981
_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       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         981
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.078
_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)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.1028
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N1A_$4-C2A_$4
 1.47 with sigma of 0.02
 C2A_$4-C1A_$4
 1.47 with sigma of 0.02
 N1A_$4-C1A_$4
 1.47 with sigma of 0.02
 C2B-N1B
 1.47 with sigma of 0.02
 C2B-C1B
 1.47 with sigma of 0.02
 N1B-C1B
 1.47 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uiso(C2A) = Uiso(N1A) = Uiso(C1A) = Uiso(C2B) = Uiso(N1B) = Uiso(C1B)
3. Others
 Fixed Sof: C2A(0.16665) N1A(0.25) C1A(0.3333) C2B(0.25) N1B(0.25) C1B(0.25)
;
_atom_sites_solution_hydrogens   .
_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 0.75713(4) 0.250000 0.24416(5) 0.0364(2) Uani 1 2 d S T P . .
Cl2 Cl 0.75854(14) 0.4641(3) 0.4653(2) 0.0912(8) Uani 1 1 d . . . . .
Cl1 Cl 0.5397(2) 0.250000 0.2367(3) 0.0860(10) Uani 1 2 d S T P . .
C2A C 1.032(4) 0.750000 0.139(6) 0.138(7) Uiso 0.3333 2 d S . P A 1
N1A N 0.927(2) 0.750000 0.239(4) 0.138(7) Uiso 0.5 2 d S . P A 1
C1A C 1.024(3) 0.854(5) 0.276(5) 0.138(7) Uiso 0.3333 1 d . . P A 1
C2B C 0.987(4) 0.839(5) 0.185(6) 0.138(7) Uiso 0.25 1 d D . P B 2
N1B N 0.976(3) 0.705(4) 0.306(5) 0.138(7) Uiso 0.25 1 d D . P B 2
C1B C 1.085(2) 0.750000 0.236(4) 0.138(7) Uiso 0.5 2 d DS . P B 2

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 0.0341(4) 0.0365(4) 0.0386(4) 0.000 -0.0021(2) 0.000
Cl2 0.116(2) 0.0789(13) 0.0786(14) -0.0389(11) -0.0061(10) 0.0024(13)
Cl1 0.0346(14) 0.108(3) 0.115(2) 0.000 0.0001(13) 0.000

_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 Cl2 2.530(2) 7_565 ?
Sn1 Cl2 2.530(2) . ?
Sn1 Cl2 3.291(2) 8_755 ?
Sn1 Cl1 2.531(3) . ?
C2A N1A 1.464(19) . ?
C2A C1A 1.406(19) . ?
C2A C1A 1.406(19) 7_575 ?
N1A C1A 1.456(19) . ?
N1A C1A 1.456(19) 7_575 ?
C1A C1A 1.74(8) 7_575 ?
C2B C2B 1.50(9) 7_575 ?
C2B N1B 1.06(5) 7_575 ?
C2B N1B 1.50(2) . ?
C2B C1B 1.431(19) . ?
N1B N1B 0.75(7) 7_575 ?
N1B C1B 1.444(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Sn1 Cl2 90.38(9) 7_565 . ?
Cl2 Sn1 Cl2 176.76(5) . 8_755 ?
Cl2 Sn1 Cl2 88.003(13) 7_565 8_755 ?
Cl2 Sn1 Cl1 91.33(5) . . ?
Cl2 Sn1 Cl1 91.33(5) 7_565 . ?
Cl1 Sn1 Cl2 85.90(5) . 8_755 ?
Sn1 Cl2 Sn1 176.09(7) . 2_665 ?
Sn1 Cl1 Sn1 175.96(9) . 4_455 ?
C1A C2A N1A 60.9(10) . . ?
C1A C2A N1A 60.9(10) 7_575 . ?
C1A C2A C1A 76(4) . 7_575 ?
C1A N1A C2A 57.6(10) . . ?
C1A N1A C2A 57.6(10) 7_575 . ?
C1A N1A C1A 73(4) 7_575 . ?
C2A C1A N1A 61.5(11) . . ?
C2A C1A C1A 52(2) . 7_575 ?
N1A C1A C1A 53(2) . 7_575 ?
C2B C2B N1B 41(3) 7_575 . ?
N1B C2B N1B 28(3) 7_575 . ?
N1B C2B C1B 69.1(19) 7_575 . ?
C1B C2B N1B 59.1(10) . . ?
C2B N1B C2B 69(6) 7_575 . ?
C2B N1B C1B 67.7(17) 7_575 . ?
N1B N1B C2B 41(3) 7_575 . ?
N1B N1B C1B 75.0(15) 7_575 . ?
C1B N1B C2B 58.2(10) . . ?
C2B C1B N1B 43(2) 7_575 . ?
C2B C1B N1B 62.7(11) . . ?
C2B C1B N1B 43(2) . 7_575 ?
C2B C1B N1B 62.7(11) 7_575 7_575 ?
N1B C1B N1B 30(3) 7_575 . ?

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
C2A N1A C1A C1A -62(2) . . . 7_575 ?
N1A C2A C1A C1A 64(2) . . . 7_575 ?
C1A C2A N1A C1A -90(5) . . . 7_575 ?
C1A C2A N1A C1A 90(5) 7_575 . . . ?
C1A C2A C1A N1A -64(2) 7_575 . . . ?
C1A N1A C1A C2A 62(2) 7_575 . . . ?
C2B C2B N1B N1B 180.00(4) 7_575 . . 7_575 ?
C2B C2B N1B C1B 76(3) 7_575 . . . ?
C2B C2B C1B N1B -49(3) 7_575 . . . ?
C2B C2B C1B N1B -78(4) 7_575 . . 7_575 ?
C2B N1B C1B C2B -79(7) . . . 7_575 ?
C2B N1B C1B C2B 79(7) 7_575 . . . ?
C2B N1B C1B N1B 120(4) 7_575 . . 7_575 ?
C2B N1B C1B N1B 42(3) . . . 7_575 ?
N1B C2B N1B C2B 180.00(3) 7_575 . . 7_575 ?
N1B C2B N1B C1B -104(3) 7_575 . . . ?
N1B C2B C1B C2B 78(4) 7_575 . . 7_575 ?
N1B C2B C1B C2B 49(3) . . . 7_575 ?
N1B C2B C1B N1B -29(4) . . . 7_575 ?
N1B C2B C1B N1B 29(4) 7_575 . . . ?
N1B N1B C1B C2B -120(4) 7_575 . . 7_575 ?
N1B N1B C1B C2B -42(3) 7_575 . . . ?
C1B C2B N1B C2B -76(3) . . . 7_575 ?
C1B C2B N1B N1B 104(3) . . . 7_575 ?

_shelx_res_file                  
;
TITL shi_6163_ilgu_auto_a.res in Pnma
    shi_6163_ilgu_auto.res
    created by SHELXL-2018/3 at 12:26:56 on 03-Feb-2023
REM Old TITL shI_6163_IlGu_auto in Pnma
REM SHELXT solution in Pnma: R1 0.146, Rweak 0.042, Alpha 0.021
REM <I/s> 0.413 for 79 systematic absences, Orientation as input
REM Formula found by SHELXT: N1B Cl2 Sn
CELL 0.71073 11.634295 8.38298 8.06256 90 90 90
ZERR 4 0.001053 0.000605 0.00062 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC C Cl N Sn
UNIT 8 12 4 4
EQIV $1 1.5-X,1-Y,0.5+Z
EQIV $2 -0.5+X,0.5-Y,0.5-Z
EQIV $3 1.5-X,-0.5+Y,-0.5+Z
EQIV $4 1.5-X,1-Y,-0.5+Z
DFIX 1.47 N1A_$4 C2A_$4
DFIX 1.47 C2A_$4 C1A_$4
DFIX 1.47 N1A_$4 C1A_$4
DFIX 1.47 C2B N1B
DFIX 1.47 C2B C1B
DFIX 1.47 N1B C1B
EADP C2A N1A C1A C2B N1B C1B

L.S. 4
PLAN  2
SIZE 0.07 0.11 0.13
TEMP -3.15(14)
CONF
BIND Cl1 Sn1_$2
BIND Cl2 Sn1_$1
BIND Sn1 Cl2_$3
MORE -1
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\shI_6163_IlGu_auto.hkl">
REM </olex2.extras>

WGHT    0.038300
FVAR       0.35863
SN1   4    0.757127    0.250000    0.244162    10.50000    0.03405    0.03653 =
         0.03861    0.00000   -0.00214    0.00000
CL2   2    0.758542    0.464112    0.465292    11.00000    0.11609    0.07888 =
         0.07864   -0.03891   -0.00606    0.00240
CL1   2    0.539660    0.250000    0.236726    10.50000    0.03459    0.10839 =
         0.11509    0.00000    0.00006    0.00000
PART 1
C2A   1    1.032229    0.750000    0.138879    10.16667    0.13827

N1A   3    0.927109    0.750000    0.238746    10.25000    0.13827
C1A   1    1.024247    0.853701    0.275510    10.33333    0.13827
PART 2
C2B   1    0.986625    0.839220    0.184622    10.25000    0.13827
N1B   3    0.975533    0.705354    0.306419    10.25000    0.13827
C1B   1    1.085175    0.750000    0.236334    10.25000    0.13827
HKLF 4




REM  shi_6163_ilgu_auto_a.res in Pnma
REM wR2 = 0.1028, GooF = S = 1.072, Restrained GooF = 1.078 for all data
REM R1 = 0.0430 for 623 Fo > 4sig(Fo) and 0.0735 for all 981 data
REM 38 parameters refined using 6 restraints

END

WGHT      0.0383      0.0000

REM Highest difference peak  0.953,  deepest hole -0.944,  1-sigma level  0.145
Q1    1   1.0106  0.6739  0.3319  11.00000  0.05    0.79
Q2    1   0.9689  0.6577  0.2738  11.00000  0.05    0.62
;
_shelx_res_checksum              25020
_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 1.055
_oxdiff_exptl_absorpt_empirical_full_min 0.944
####################################################################### 
# 
# 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_shi_6209_ilgu_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2258937'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2023-04-25 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br3 Sn, C2 H6 N'
_chemical_formula_sum            'C2 H6 Br3 N Sn'
_chemical_formula_weight         402.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         C2N1H6SnBr3
_chemical_oxdiff_usercomment     'SnBr3_Azr_120 K'
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      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                   8.6989(16)
_cell_length_b                   11.969(3)
_cell_length_c                   16.144(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1680.8(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    881
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      26.5790
_cell_measurement_theta_min      3.3880
_shelx_estimated_absorpt_T_max   0.462
_shelx_estimated_absorpt_T_min   0.306
_exptl_absorpt_coefficient_mu    17.210
_exptl_absorpt_correction_T_max  0.510
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -7 -20 0.0242
-5 -13 -11 0.0265
0 10 18 0.0261
6 14 7 0.0295
6 -9 -16 0.0155
-3 -10 -18 0.0308
-12 3 3 0.0573
12 1 3 0.0123
1 -15 11 0.0123
-1 16 -8 0.0616

_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.053
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.6516 -6.5713 -19.8426 0.2962 -0.1866 0.9367
-4.6435 -13.4599 -10.6859 -0.4565 0.2737 0.8466
-0.3106 10.4113 17.9087 0.0109 -0.0006 -0.9999
6.4023 13.5588 6.5026 0.6111 -0.3690 -0.7003
5.7706 -9.2937 -15.6972 0.4318 0.0765 0.8987
-3.1466 -9.8531 -17.5362 -0.2856 -0.0579 0.9566
-11.9674 2.6486 3.4773 -0.9515 -0.1767 -0.2519
12.0856 1.3089 3.4555 0.9743 0.1827 -0.1318
0.9621 -14.6439 11.1600 -0.0785 0.9855 0.1503
-1.0025 15.6795 -8.1944 0.0753 -0.9538 -0.2907

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.2096
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8045
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.347
_diffrn_reflns_theta_min         2.523
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00  53.00   0.50   50.00    --  -15.13  50.00 168.00   56
  2  ω     32.00  80.00   0.50   50.00    --   17.63-141.00 -20.00   96
  3  ω    -79.00 -47.00   0.50   50.00    --  -15.13-178.00 -30.00   64
  4  ω     -9.00  39.00   0.50   50.00    --   17.63  77.00  60.00   96
  5  ω     31.00  71.00   0.50   50.00    --   17.71  57.00-150.00   80
  6  ω     39.00  53.00   0.50   50.00    --   17.71 178.00-180.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0805308000
_diffrn_orient_matrix_UB_12      0.0084375000
_diffrn_orient_matrix_UB_13      -0.0029019000
_diffrn_orient_matrix_UB_21      0.0124060000
_diffrn_orient_matrix_UB_22      -0.0459761000
_diffrn_orient_matrix_UB_23      0.0269108000
_diffrn_orient_matrix_UB_31      0.0029305000
_diffrn_orient_matrix_UB_32      -0.0364377000
_diffrn_orient_matrix_UB_33      -0.0346015000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                3736
_reflns_number_total             8045
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         4.007
_refine_diff_density_min         -2.673
_refine_diff_density_rms         0.639
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         8045
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0786
_refine_ls_restrained_S_all      0.941
_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)+(0.0920P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2138
_refine_special_details          
;
 Refined as a 4-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.19429
 0.31241 0.30148 0.19182
2. Restrained distances
 N1-C2 = C2-C1 = N1-C1
 1.46 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B), C1(H1C,H1D)
;
_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 0.23957(16) 0.74082(16) 0.62570(8) 0.0092(4) Uani 1 1 d . . . . .
Br3 Br 0.4322(3) 0.7250(3) 0.75986(14) 0.0188(7) Uani 1 1 d . . . . .
Br2 Br 0.4732(3) 0.7333(3) 0.51267(14) 0.0207(7) Uani 1 1 d . . . . .
Br1 Br 0.2096(3) 0.5129(3) 0.61477(15) 0.0194(7) Uani 1 1 d . . . . .
N1 N 0.2062(18) 0.4622(17) 0.4066(12) 0.025(6) Uani 1 1 d D . . . .
H1A H 0.197035 0.475690 0.461845 0.030 Uiso 1 1 calc R U . . .
H1B H 0.163459 0.396939 0.389080 0.030 Uiso 1 1 calc R U . . .
C2 C 0.200(2) 0.5578(17) 0.3505(14) 0.023(7) Uani 1 1 d D . . . .
H2A H 0.150228 0.547203 0.296010 0.027 Uiso 1 1 calc R U . . .
H2B H 0.186755 0.632877 0.375171 0.027 Uiso 1 1 calc R U . . .
C1 C 0.3459(14) 0.500(2) 0.3652(13) 0.022(6) Uani 1 1 d D U . . .
H1C H 0.424200 0.539087 0.399152 0.026 Uiso 1 1 calc R U . . .
H1D H 0.387673 0.453413 0.319991 0.026 Uiso 1 1 calc R U . . .

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 0.0079(7) 0.0106(9) 0.0093(6) 0.0016(9) -0.0001(7) -0.0007(8)
Br3 0.0189(11) 0.0235(16) 0.0140(11) -0.0010(13) -0.0030(10) 0.0011(15)
Br2 0.0225(13) 0.0244(17) 0.0151(12) 0.0017(14) 0.0064(10) 0.0022(14)
Br1 0.0191(12) 0.0155(16) 0.0237(13) -0.0007(14) 0.0011(9) -0.0017(13)
N1 0.027(11) 0.029(16) 0.020(11) -0.003(11) -0.003(9) -0.011(12)
C2 0.025(13) 0.023(17) 0.020(13) -0.004(13) 0.002(11) -0.008(12)
C1 0.018(9) 0.022(12) 0.026(12) -0.012(12) 0.000(8) -0.009(10)

_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 2.745(3) . ?
Sn1 Br2 2.733(3) . ?
Sn1 Br1 2.746(3) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C2 1.460(2) . ?
N1 C1 1.460(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.460(2) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br3 Sn1 Br1 92.30(10) . . ?
Br2 Sn1 Br3 94.04(9) . . ?
Br2 Sn1 Br1 89.71(10) . . ?
H1A N1 H1B 114.9 . . ?
C2 N1 H1A 117.8 . . ?
C2 N1 H1B 117.8 . . ?
C1 N1 H1A 117.8 . . ?
C1 N1 H1B 117.8 . . ?
C1 N1 C2 60.00(12) . . ?
N1 C2 H2A 117.8 . . ?
N1 C2 H2B 117.8 . . ?
H2A C2 H2B 114.9 . . ?
C1 C2 N1 60.00(12) . . ?
C1 C2 H2A 117.8 . . ?
C1 C2 H2B 117.8 . . ?
N1 C1 H1C 117.8 . . ?
N1 C1 H1D 117.8 . . ?
C2 C1 N1 60.00(12) . . ?
C2 C1 H1C 117.8 . . ?
C2 C1 H1D 117.8 . . ?
H1C C1 H1D 114.9 . . ?

_shelx_res_file                  
;
TITL shi_6209_ilgu_twin1_hklf4_a.res in Pbca
    shi_6209_ilgu_twin1_hklf4.res
    created by SHELXL-2018/3 at 15:46:50 on 20-Feb-2023
REM Old TITL shI_6209_IlGu_twin1_hklf4 in Pbca
REM SHELXT solution in Pbca: R1 0.166, Rweak 0.026, Alpha 0.068
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C2 N Br3 Sn
CELL 0.71073 8.6989 11.9686 16.1435 90 90 90
ZERR 8 0.0016 0.0033 0.0038 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H Br N Sn
UNIT 16 48 24 8 8
RIGU C1 C2
RIGU N1 C1
ISOR 0.01 0.02 C1
DFIX 1.46 0.001 N1 C2 C2 C1 N1 C1

L.S. 4 0 0
PLAN  6
SIZE 0.053 0.076 0.09
TEMP -153
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
OMIT 0 -2 11
REM <olex2.extras>
REM <HklSrc "%.\\shI_6209_IlGu_twin1_hklf5.hkl">
REM </olex2.extras>

WGHT    0.092000
BASF   0.31241   0.30148   0.19182
FVAR       0.65052
SN1   5    0.239572    0.740819    0.625695    11.00000    0.00790    0.01055 =
         0.00926    0.00157   -0.00014   -0.00069
BR3   3    0.432230    0.725003    0.759858    11.00000    0.01888    0.02346 =
         0.01396   -0.00104   -0.00300    0.00114
BR2   3    0.473239    0.733265    0.512674    11.00000    0.02253    0.02438 =
         0.01506    0.00172    0.00636    0.00220
BR1   3    0.209593    0.512874    0.614772    11.00000    0.01908    0.01553 =
         0.02368   -0.00073    0.00111   -0.00171
N1    4    0.206170    0.462205    0.406588    11.00000    0.02714    0.02871 =
         0.02018   -0.00304   -0.00287   -0.01085
AFIX  23
H1A   2    0.197035    0.475690    0.461845    11.00000   -1.20000
H1B   2    0.163459    0.396939    0.389080    11.00000   -1.20000
AFIX   0
C2    1    0.200363    0.557798    0.350500    11.00000    0.02495    0.02342 =
         0.01994   -0.00437    0.00192   -0.00760
AFIX  23
H2A   2    0.150228    0.547203    0.296010    11.00000   -1.20000
H2B   2    0.186755    0.632877    0.375171    11.00000   -1.20000
AFIX   0
C1    1    0.345862    0.500326    0.365195    11.00000    0.01831    0.02221 =
         0.02550   -0.01212    0.00020   -0.00915
AFIX  23
H1C   2    0.424200    0.539087    0.399152    11.00000   -1.20000
H1D   2    0.387673    0.453413    0.319991    11.00000   -1.20000
AFIX   0
HKLF 5




REM  shi_6209_ilgu_twin1_hklf4_a.res in Pbca
REM wR2 = 0.2138, GooF = S = 0.942, Restrained GooF = 0.941 for all data
REM R1 = 0.0786 for 3736 Fo > 4sig(Fo) and 0.1577 for all 8045 data
REM 67 parameters refined using 15 restraints

END

WGHT      0.0920      0.0000

REM Highest difference peak  4.007,  deepest hole -2.673,  1-sigma level  0.639
Q1    1   0.1713  0.7743  0.6616  11.00000  0.05    4.01
Q2    1   0.2981  0.7623  0.6614  11.00000  0.05    2.89
Q3    1   0.5954  0.7734  0.4589  11.00000  0.05    2.88
Q4    1   0.1769  0.7967  0.5798  11.00000  0.05    2.72
Q5    1   0.4905  0.7634  0.7986  11.00000  0.05    2.71
Q6    1   0.2787  0.7558  0.5938  11.00000  0.05    2.55
;
_shelx_res_checksum              65078
_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 1.571
_oxdiff_exptl_absorpt_empirical_full_min 0.852
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               4
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.19429 3200 3616 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.31241 3942 2965 nmt 0.0009 0.0011 -0.5388 0.0007 0.9995 0.0004 1.8562
-0.0008 0.0016
3 0.30148 4467 2471 nmt -0.9970 0.0003 -0.0404 0.0007 0.9996 -0.0006 0.1401
-0.0009 -0.9971
4 0.19182 3892 2952 nmt 0.0742 -0.0004 0.5373 0.0002 -0.9994 -0.0002 1.8500
0.0004 -0.0745

_twin_special_details            
;
Component 2 rotated by 89.9538° 
around [-0.00 -1.00 -0.00] (reciprocal) or [-0.00 -1.00 0.00] (direct)
Component 3 rotated by -175.6736° 
around [0.00 1.00 -0.00] (reciprocal) or [0.00 1.00 -0.00] (direct)
Component 4 rotated by -179.9643° 
around [0.50 0.00 0.86] (reciprocal) or [0.89 -0.00 0.45] (direct)
;
