# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ps150112Sn2
_database_code_depnum_ccdc_archive 'CCDC 2014595'
loop_
_audit_author_name
_audit_author_address
'Maksim Samsonov'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H26 Br Cl2 N3 Sn'
_chemical_formula_weight         577.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   16.2740(4)
_cell_length_b                   9.8889(3)
_cell_length_c                   14.5937(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.2152(10)
_cell_angle_gamma                90
_cell_volume                     2286.40(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9607
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      30.59

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.109
_shelx_estimated_absorpt_T_min   0.360
_shelx_estimated_absorpt_T_max   0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3868
_exptl_absorpt_correction_T_max  0.5496
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.704
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_reflns_number            13788
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.428
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5044
_reflns_number_gt                4712
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.992

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0136P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.015(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5044
_refine_ls_number_parameters     272
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0396
_refine_ls_wR_factor_gt          0.0390
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.50031(2) 0.75625(2) 0.57144(2) 0.01590(6) Uani 1 1 d D . . . .
Br1 Br 0.51928(16) 1.0174(2) 0.6132(2) 0.0260(4) Uani 0.4 1 d D . P A 1
Br2 Br 0.48137(4) 0.72297(9) 0.74578(6) 0.0282(2) Uani 0.6 1 d D . P A 1
N1 N 0.48732(15) 0.8413(3) 0.40753(19) 0.0187(5) Uani 1 1 d . . . . .
N2 N 0.50863(17) 0.4924(3) 0.5538(2) 0.0237(7) Uani 1 1 d . . . . .
N3 N 0.5323(5) 1.0864(8) 0.6264(6) 0.0426(19) Uani 0.6 1 d D . P A 2
N4 N 0.4796(7) 0.7102(14) 0.7911(8) 0.035(3) Uani 0.4 1 d D . P A 2
C1 C 0.3693(2) 0.7429(3) 0.5074(3) 0.0194(7) Uani 1 1 d . . . . .
C2 C 0.31274(19) 0.6683(3) 0.5454(2) 0.0220(7) Uani 1 1 d . . . . .
H2A H 0.331824 0.622456 0.603540 0.026 Uiso 1 1 calc R U . . .
C3 C 0.22820(19) 0.6607(4) 0.4984(2) 0.0259(8) Uani 1 1 d . . . . .
H3A H 0.189476 0.611170 0.525171 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2007(2) 0.7245(3) 0.4134(3) 0.0264(8) Uani 1 1 d . . . . .
H4A H 0.143462 0.716189 0.380333 0.032 Uiso 1 1 calc R U . . .
C5 C 0.25686(19) 0.8018(4) 0.3753(2) 0.0234(7) Uani 1 1 d . . . . .
H5A H 0.237308 0.847637 0.317209 0.028 Uiso 1 1 calc R U . . .
C6 C 0.34128(18) 0.8116(3) 0.4224(2) 0.0183(6) Uani 1 1 d . . . . .
C7 C 0.40196(17) 0.9009(3) 0.3855(2) 0.0217(7) Uani 1 1 d . . . . .
H7A H 0.382113 0.911216 0.316452 0.026 Uiso 1 1 calc R U . . .
H7B H 0.403722 0.991730 0.414371 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5509(2) 0.9416(4) 0.3943(3) 0.0283(8) Uani 1 1 d . . . . .
H8A H 0.539370 0.968948 0.328014 0.042 Uiso 1 1 calc R U . . .
H8B H 0.607289 0.901324 0.412326 0.042 Uiso 1 1 calc R U . . .
H8C H 0.548098 1.020943 0.433651 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4899(3) 0.7263(4) 0.3431(3) 0.0257(8) Uani 1 1 d . . . . .
H9A H 0.479023 0.759225 0.278128 0.039 Uiso 1 1 calc R U . . .
H9B H 0.446699 0.659889 0.349026 0.039 Uiso 1 1 calc R U . . .
H9C H 0.545705 0.683629 0.359632 0.039 Uiso 1 1 calc R U . . .
C10 C 0.62985(19) 0.7067(3) 0.5841(2) 0.0185(6) Uani 1 1 d . . . . .
C11 C 0.6922(2) 0.8020(4) 0.6200(3) 0.0244(7) Uani 1 1 d . . . . .
H11A H 0.676656 0.890155 0.635777 0.029 Uiso 1 1 calc R U . . .
C12 C 0.7773(2) 0.7679(4) 0.6328(3) 0.0314(9) Uani 1 1 d . . . . .
H12A H 0.819739 0.832804 0.656946 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7996(2) 0.6393(4) 0.6103(3) 0.0324(9) Uani 1 1 d . . . . .
H13A H 0.857500 0.616156 0.618883 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7380(2) 0.5440(4) 0.5753(3) 0.0287(8) Uani 1 1 d . . . . .
H14A H 0.753866 0.455350 0.561071 0.034 Uiso 1 1 calc R U . . .
C15 C 0.65248(19) 0.5780(3) 0.5609(2) 0.0224(7) Uani 1 1 d . . . . .
C16 C 0.58616(19) 0.4758(3) 0.5182(3) 0.0258(7) Uani 1 1 d . . . . .
H16A H 0.572092 0.486038 0.448876 0.031 Uiso 1 1 calc R U . . .
H16B H 0.608922 0.383537 0.533222 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4384(2) 0.4197(4) 0.4918(3) 0.0346(9) Uani 1 1 d . . . . .
H17A H 0.387758 0.427303 0.517052 0.052 Uiso 1 1 calc R U . . .
H17B H 0.453481 0.324111 0.488587 0.052 Uiso 1 1 calc R U . . .
H17C H 0.427350 0.459181 0.428601 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5236(3) 0.4320(4) 0.6490(3) 0.0365(10) Uani 1 1 d . . . . .
H18A H 0.473715 0.445580 0.674863 0.055 Uiso 1 1 calc R U . . .
H18B H 0.572546 0.475592 0.690053 0.055 Uiso 1 1 calc R U . . .
H18C H 0.534530 0.334987 0.645087 0.055 Uiso 1 1 calc R U . . .
C19 C 0.5157(14) 0.9721(14) 0.6059(16) 0.036(4) Uani 0.6 1 d D . P A 2
C20 C 0.4889(13) 0.728(2) 0.7137(10) 0.035(3) Uani 0.4 1 d D . P A 2
C1S C 0.7488(4) 0.7648(4) 0.2612(4) 0.0607(15) Uani 1 1 d . . . . .
H1SA H 0.699657 0.751534 0.207703 0.073 Uiso 1 1 calc R U . . .
H1SB H 0.799851 0.734176 0.241079 0.073 Uiso 1 1 calc R U . . .
Cl1S Cl 0.73565(8) 0.66668(13) 0.35593(11) 0.0639(4) Uani 1 1 d . . . . .
Cl2S Cl 0.75871(7) 0.93719(11) 0.28940(9) 0.0500(3) Uani 1 1 d . . . . .


_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 C1 2.127(3) . ?
Sn1 C10 2.131(3) . ?
Sn1 C20 2.145(14) . ?
Sn1 C19 2.195(13) . ?
Sn1 N1 2.499(3) . ?
Sn1 Br2 2.6523(9) . ?
Sn1 Br1 2.655(2) . ?
N1 C7 1.475(4) . ?
N1 C8 1.477(4) . ?
N1 C9 1.483(5) . ?
N2 C17 1.472(5) . ?
N2 C16 1.479(4) . ?
N2 C18 1.481(5) . ?
N3 C19 1.184(14) . ?
N4 C20 1.186(16) . ?
C1 C2 1.389(5) . ?
C1 C6 1.396(5) . ?
C2 C3 1.392(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.372(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.400(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.392(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.513(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.387(5) . ?
C10 C11 1.396(5) . ?
C11 C12 1.396(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.382(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.385(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.401(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.506(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C1S Cl1S 1.742(5) . ?
C1S Cl2S 1.753(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 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
C1 Sn1 C10 153.65(12) . . ?
C1 Sn1 C20 96.7(6) . . ?
C10 Sn1 C20 100.9(6) . . ?
C1 Sn1 C19 102.2(6) . . ?
C10 Sn1 C19 98.4(6) . . ?
C20 Sn1 C19 86.3(9) . . ?
C1 Sn1 N1 75.14(11) . . ?
C10 Sn1 N1 91.48(10) . . ?
C20 Sn1 N1 164.5(6) . . ?
C19 Sn1 N1 82.7(6) . . ?
C1 Sn1 Br2 95.10(10) . . ?
C10 Sn1 Br2 102.59(9) . . ?
N1 Sn1 Br2 163.17(6) . . ?
C1 Sn1 Br1 102.32(10) . . ?
C10 Sn1 Br1 98.23(11) . . ?
N1 Sn1 Br1 82.65(9) . . ?
Br2 Sn1 Br1 86.19(7) . . ?
C7 N1 C8 110.9(2) . . ?
C7 N1 C9 109.3(3) . . ?
C8 N1 C9 108.0(3) . . ?
C7 N1 Sn1 102.29(18) . . ?
C8 N1 Sn1 116.29(19) . . ?
C9 N1 Sn1 109.9(2) . . ?
C17 N2 C16 109.6(3) . . ?
C17 N2 C18 108.5(3) . . ?
C16 N2 C18 108.3(3) . . ?
C2 C1 C6 120.0(3) . . ?
C2 C1 Sn1 123.1(3) . . ?
C6 C1 Sn1 116.8(2) . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C7 121.0(3) . . ?
C1 C6 C7 119.6(3) . . ?
N1 C7 C6 110.3(2) . . ?
N1 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
N1 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 120.0(3) . . ?
C15 C10 Sn1 120.2(2) . . ?
C11 C10 Sn1 119.8(2) . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C10 C15 C14 119.6(3) . . ?
C10 C15 C16 120.8(3) . . ?
C14 C15 C16 119.6(3) . . ?
N2 C16 C15 111.6(3) . . ?
N2 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
N2 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 Sn1 173.6(19) . . ?
N4 C20 Sn1 178(2) . . ?
Cl1S C1S Cl2S 112.1(3) . . ?
Cl1S C1S H1SA 109.2 . . ?
Cl2S C1S H1SA 109.2 . . ?
Cl1S C1S H1SB 109.2 . . ?
Cl2S C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_ps150112Sn1
_database_code_depnum_ccdc_archive 'CCDC 2014599'
loop_
_audit_author_name
_audit_author_address
'Maksim Samsonov'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21.20 H28 Br0.80 N3.20 O0.50 Sn'
_chemical_formula_weight         518.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4177(2)
_cell_length_b                   9.2090(3)
_cell_length_c                   15.3664(5)
_cell_angle_alpha                94.2816(12)
_cell_angle_beta                 90.6193(10)
_cell_angle_gamma                115.8048(9)
_cell_volume                     1068.16(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      29.99

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             519
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.117
_exptl_absorpt_coefficient_mu    2.706
_shelx_estimated_absorpt_T_min   0.543
_shelx_estimated_absorpt_T_max   0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5307
_exptl_absorpt_correction_T_max  0.6853
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.774
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_reflns_number            23476
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.330
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5111
_reflns_number_gt                4750
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0081P)²+0.7476P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5111
_refine_ls_number_parameters     295
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0403
_refine_ls_wR_factor_gt          0.0397
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.64440(2) 0.61009(2) 0.75672(2) 0.01514(4) Uani 1 1 d D . . . .
Br1 Br 0.3849(2) 0.6513(3) 0.83529(14) 0.0253(3) Uani 0.36 1 d D . P A 1
N3 N 0.3162(5) 0.6666(5) 0.8558(2) 0.0319(8) Uani 0.64 1 d D . P A 2
C19 C 0.4327(13) 0.6539(16) 0.8226(9) 0.0282(18) Uani 0.64 1 d D . P A 2
Br2 Br 0.43085(16) 0.51097(16) 0.61719(6) 0.02315(19) Uani 0.44 1 d D . P A 1
C20 C 0.4626(14) 0.5188(15) 0.6439(5) 0.0284(19) Uani 0.56 1 d D . P A 2
N4 N 0.3593(6) 0.4716(6) 0.5882(3) 0.0443(13) Uani 0.56 1 d D . P A 2
N1 N 0.86073(19) 0.58581(17) 0.65529(9) 0.0186(3) Uani 1 1 d . . . . .
N2 N 0.82535(19) 0.68786(17) 0.91231(10) 0.0191(3) Uani 1 1 d . . . . .
C1 C 0.8060(2) 0.8511(2) 0.72923(12) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.8039(3) 0.9848(2) 0.77698(14) 0.0272(4) Uani 1 1 d . . . . .
H2A H 0.728505 0.969992 0.824451 0.033 Uiso 1 1 calc R U . . .
C3 C 0.9122(3) 1.1399(2) 0.75504(15) 0.0339(5) Uani 1 1 d . . . . .
H3A H 0.911519 1.231395 0.787706 0.041 Uiso 1 1 calc R U . . .
C4 C 1.0207(3) 1.1609(2) 0.68577(16) 0.0340(5) Uani 1 1 d . . . . .
H4A H 1.094154 1.267019 0.670600 0.041 Uiso 1 1 calc R U . . .
C5 C 1.0230(2) 1.0282(2) 0.63826(14) 0.0281(4) Uani 1 1 d . . . . .
H5A H 1.099781 1.043996 0.591329 0.034 Uiso 1 1 calc R U . . .
C6 C 0.9140(2) 0.8719(2) 0.65861(12) 0.0205(4) Uani 1 1 d . . . . .
C7 C 0.9024(2) 0.7251(2) 0.60249(12) 0.0232(4) Uani 1 1 d . . . . .
H7A H 0.809505 0.695476 0.555487 0.028 Uiso 1 1 calc R U . . .
H7B H 1.016281 0.751708 0.574799 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7961(3) 0.4324(2) 0.59907(13) 0.0282(4) Uani 1 1 d . . . . .
H8A H 0.889930 0.434150 0.561346 0.042 Uiso 1 1 calc R U . . .
H8B H 0.693439 0.419460 0.562871 0.042 Uiso 1 1 calc R U . . .
H8C H 0.762010 0.341751 0.635648 0.042 Uiso 1 1 calc R U . . .
C9 C 1.0202(2) 0.6076(2) 0.70614(13) 0.0242(4) Uani 1 1 d . . . . .
H9A H 1.109786 0.606791 0.666158 0.036 Uiso 1 1 calc R U . . .
H9B H 0.990087 0.519293 0.744068 0.036 Uiso 1 1 calc R U . . .
H9C H 1.066823 0.711367 0.741997 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5980(2) 0.3888(2) 0.80960(11) 0.0167(3) Uani 1 1 d . . . . .
C11 C 0.4628(2) 0.2446(2) 0.77146(12) 0.0232(4) Uani 1 1 d . . . . .
H11A H 0.401728 0.244973 0.719185 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4176(3) 0.1007(2) 0.80984(13) 0.0278(4) Uani 1 1 d . . . . .
H12A H 0.326651 0.002738 0.783382 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5043(3) 0.1000(2) 0.88619(13) 0.0269(4) Uani 1 1 d . . . . .
H13A H 0.471978 0.001823 0.912832 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6385(2) 0.2420(2) 0.92406(12) 0.0228(4) Uani 1 1 d . . . . .
H14A H 0.698063 0.240680 0.976650 0.027 Uiso 1 1 calc R U . . .
C15 C 0.6875(2) 0.3876(2) 0.88576(11) 0.0175(3) Uani 1 1 d . . . . .
C16 C 0.8425(2) 0.5385(2) 0.92590(12) 0.0212(4) Uani 1 1 d . . . . .
H16A H 0.852844 0.530303 0.989397 0.025 Uiso 1 1 calc R U . . .
H16B H 0.952361 0.544883 0.900035 0.025 Uiso 1 1 calc R U . . .
C17 C 1.0006(2) 0.8278(2) 0.92163(13) 0.0273(4) Uani 1 1 d . . . . .
H17A H 1.079662 0.809704 0.880475 0.041 Uiso 1 1 calc R U . . .
H17B H 1.049473 0.841084 0.981449 0.041 Uiso 1 1 calc R U . . .
H17C H 0.989335 0.925844 0.909152 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7119(3) 0.7125(2) 0.97876(13) 0.0268(4) Uani 1 1 d . . . . .
H18A H 0.595085 0.619773 0.973588 0.040 Uiso 1 1 calc R U . . .
H18B H 0.699859 0.811526 0.969632 0.040 Uiso 1 1 calc R U . . .
H18C H 0.765647 0.722724 1.037170 0.040 Uiso 1 1 calc R U . . .
O1S O 0.6776(6) 0.0819(5) 0.4731(4) 0.0697(13) Uani 0.5 1 d D . P B -1
C1S C 0.6044(17) -0.0356(19) 0.5332(10) 0.046(3) Uani 0.5 1 d D . P B -1
H1SA H 0.682638 -0.005502 0.586606 0.055 Uiso 0.5 1 calc R U P B -1
H1SB H 0.590149 -0.142423 0.507121 0.055 Uiso 0.5 1 calc R U P B -1
C2S C 0.4279(10) -0.0429(12) 0.5551(5) 0.057(2) Uani 0.5 1 d D . P B -1
H2SA H 0.432856 0.008966 0.614543 0.068 Uiso 0.5 1 calc R U P B -1
H2SB H 0.336038 -0.156365 0.551719 0.068 Uiso 0.5 1 calc R U P B -1
C3S C 0.3910(17) 0.0496(19) 0.4865(9) 0.041(3) Uani 0.5 1 d D . P B -1
H3SA H 0.404237 0.156651 0.511664 0.049 Uiso 0.5 1 calc R U P B -1
H3SB H 0.270664 -0.012038 0.459022 0.049 Uiso 0.5 1 calc R U P B -1
C4S C 0.5310(11) 0.0672(11) 0.4214(5) 0.0508(19) Uani 0.5 1 d D . P B -1
H4SA H 0.490253 -0.029084 0.378595 0.061 Uiso 0.5 1 calc R U P B -1
H4SB H 0.560911 0.164712 0.389546 0.061 Uiso 0.5 1 calc R U P B -1


_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 C1 2.1162(17) . ?
Sn1 C10 2.1274(16) . ?
Sn1 C20 2.159(7) . ?
Sn1 C19 2.228(7) . ?
Sn1 N1 2.4818(14) . ?
Sn1 Br2 2.6188(10) . ?
Sn1 Br1 2.6619(14) . ?
N3 C19 1.157(7) . ?
C20 N4 1.130(7) . ?
N1 C9 1.474(2) . ?
N1 C8 1.475(2) . ?
N1 C7 1.482(2) . ?
N2 C17 1.474(2) . ?
N2 C16 1.474(2) . ?
N2 C18 1.477(2) . ?
C1 C2 1.393(3) . ?
C1 C6 1.394(2) . ?
C2 C3 1.389(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.379(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.513(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.388(2) . ?
C10 C11 1.399(2) . ?
C11 C12 1.389(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.377(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.399(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.513(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O1S C1S 1.408(8) . ?
O1S C4S 1.411(6) . ?
C1S C2S 1.500(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.515(9) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.516(8) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 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
C1 Sn1 C10 153.41(6) . . ?
C1 Sn1 C20 102.1(3) . . ?
C10 Sn1 C20 100.1(3) . . ?
C1 Sn1 C19 97.9(3) . . ?
C10 Sn1 C19 98.1(3) . . ?
C20 Sn1 C19 85.8(5) . . ?
C1 Sn1 N1 75.73(6) . . ?
C10 Sn1 N1 92.08(5) . . ?
C20 Sn1 N1 84.6(3) . . ?
C19 Sn1 N1 167.1(4) . . ?
C1 Sn1 Br2 99.74(6) . . ?
C10 Sn1 Br2 102.37(5) . . ?
N1 Sn1 Br2 83.90(4) . . ?
C1 Sn1 Br1 99.90(7) . . ?
C10 Sn1 Br1 96.36(7) . . ?
N1 Sn1 Br1 167.71(6) . . ?
Br2 Sn1 Br1 85.58(6) . . ?
N3 C19 Sn1 175.8(11) . . ?
N4 C20 Sn1 175.5(11) . . ?
C9 N1 C8 108.89(14) . . ?
C9 N1 C7 109.78(14) . . ?
C8 N1 C7 111.10(14) . . ?
C9 N1 Sn1 109.10(11) . . ?
C8 N1 Sn1 115.35(11) . . ?
C7 N1 Sn1 102.42(10) . . ?
C17 N2 C16 109.83(14) . . ?
C17 N2 C18 108.63(14) . . ?
C16 N2 C18 109.36(14) . . ?
C2 C1 C6 120.36(16) . . ?
C2 C1 Sn1 122.73(13) . . ?
C6 C1 Sn1 116.89(13) . . ?
C3 C2 C1 119.86(18) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C4 C3 C2 119.91(19) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.33(18) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 C6 120.59(18) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 118.93(17) . . ?
C5 C6 C7 121.35(17) . . ?
C1 C6 C7 119.61(16) . . ?
N1 C7 C6 111.02(14) . . ?
N1 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 119.76(16) . . ?
C15 C10 Sn1 121.02(12) . . ?
C11 C10 Sn1 118.92(12) . . ?
C12 C11 C10 120.16(17) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C13 C12 C11 120.09(18) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 120.05(17) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C13 C14 C15 120.68(17) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C10 C15 C14 119.24(16) . . ?
C10 C15 C16 121.52(15) . . ?
C14 C15 C16 119.17(16) . . ?
N2 C16 C15 112.72(14) . . ?
N2 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
N2 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1S O1S C4S 104.4(8) . . ?
O1S C1S C2S 107.4(6) . . ?
O1S C1S H1SA 110.2 . . ?
C2S C1S H1SA 110.2 . . ?
O1S C1S H1SB 110.2 . . ?
C2S C1S H1SB 110.2 . . ?
H1SA C1S H1SB 108.5 . . ?
C1S C2S C3S 104.0(5) . . ?
C1S C2S H2SA 111.0 . . ?
C3S C2S H2SA 111.0 . . ?
C1S C2S H2SB 111.0 . . ?
C3S C2S H2SB 111.0 . . ?
H2SA C2S H2SB 109.0 . . ?
C2S C3S C4S 102.5(6) . . ?
C2S C3S H3SA 111.3 . . ?
C4S C3S H3SA 111.3 . . ?
C2S C3S H3SB 111.3 . . ?
C4S C3S H3SB 111.3 . . ?
H3SA C3S H3SB 109.2 . . ?
O1S C4S C3S 104.3(7) . . ?
O1S C4S H4SA 110.9 . . ?
C3S C4S H4SA 110.9 . . ?
O1S C4S H4SB 110.9 . . ?
C3S C4S H4SB 110.9 . . ?
H4SA C4S H4SB 108.9 . . ?

_refine_diff_density_max         0.585
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_ps160126Sn1
_database_code_depnum_ccdc_archive 'CCDC 2014597'
loop_
_audit_author_name
_audit_author_address
'Maksim Samsonov'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60.11 H75 Br2.89 N9.11 Sn3'
_chemical_formula_weight         1512.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   45.2810(4)
_cell_length_b                   9.6530(3)
_cell_length_c                   29.1120(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.087(3)
_cell_angle_gamma                90
_cell_volume                     12163.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    40825
_cell_measurement_theta_min      1.81
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             6005
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.117
_exptl_absorpt_coefficient_mu    3.167
_shelx_estimated_absorpt_T_min   0.354
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_reflns_number            39669
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.882
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             13403
_reflns_number_gt                10170
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0143P)²+55.4257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13403
_refine_ls_number_parameters     739
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn2 Sn 0.22541(2) 0.04041(2) 0.12016(2) 0.01744(6) Uani 1 1 d D . . . .
Sn1 Sn 0.39637(2) 0.45485(3) 0.14231(2) 0.02216(7) Uani 1 1 d D . . . .
Sn3 Sn 0.07853(2) 0.51213(3) 0.13271(2) 0.02141(7) Uani 1 1 d D . . . .
Br3 Br 0.17762(2) -0.07531(10) 0.05792(3) 0.0246(3) Uani 0.56 1 d D . P A 1
C5' C 0.1836(5) -0.061(2) 0.0732(6) 0.047(4) Uani 0.44 1 d D . P A 2
N5' N 0.1679(4) -0.1026(14) 0.0396(4) 0.047(4) Uani 0.44 1 d D . P A 2
Br4 Br 0.19733(2) 0.00890(12) 0.18584(4) 0.0254(2) Uani 0.55 1 d D . P A 1
C6' C 0.2032(5) 0.011(3) 0.1745(7) 0.042(2) Uani 0.45 1 d D . P A 2
N6' N 0.1928(3) -0.0065(11) 0.2082(4) 0.042(2) Uani 0.45 1 d D . P A 2
Br6 Br 0.03123(4) 0.3716(2) 0.14157(7) 0.0290(4) Uani 0.47 1 d D . P B 1
N3' N 0.0446(2) 0.7989(9) 0.1617(3) 0.045(2) Uani 0.53 1 d D . P B 2
C3' C 0.0555(6) 0.698(2) 0.1504(11) 0.045(2) Uani 0.53 1 d D . P B 2
Br5 Br 0.05037(5) 0.7255(2) 0.15271(10) 0.0349(4) Uani 0.43 1 d D . P B 1
C4' C 0.0379(5) 0.383(3) 0.1380(10) 0.057(3) Uani 0.57 1 d D . P B 2
N4' N 0.0181(2) 0.3312(12) 0.1407(4) 0.057(3) Uani 0.57 1 d D . P B 2
Br2 Br 0.37456(3) 0.45013(16) 0.21557(5) 0.0284(3) Uani 0.49 1 d D . P C 1
C2' C 0.3788(6) 0.459(3) 0.2030(6) 0.040(2) Uani 0.51 1 d D . P C 2
N2' N 0.3699(2) 0.4423(10) 0.2394(3) 0.040(2) Uani 0.51 1 d D . P C 2
Br1 Br 0.34395(3) 0.32530(17) 0.09744(8) 0.0312(5) Uani 0.39 1 d D . P C 1
N1' N 0.3325(2) 0.2971(10) 0.0797(3) 0.047(2) Uani 0.61 1 d D . P C 2
C1' C 0.3539(4) 0.3456(18) 0.1015(6) 0.047(2) Uani 0.61 1 d D . P C 2
N3 N 0.26321(7) 0.1931(3) 0.18420(11) 0.0215(7) Uani 1 1 d . . . . .
C101 C 0.21297(8) 0.2490(4) 0.10012(13) 0.0189(8) Uani 1 1 d . . . . .
C12 C 0.46988(9) 0.1568(5) 0.14776(16) 0.0321(10) Uani 1 1 d . . . . .
H12A H 0.482719 0.134361 0.128238 0.039 Uiso 1 1 calc R U . . .
C110 C 0.25564(9) -0.1338(4) 0.13712(14) 0.0197(8) Uani 1 1 d . . . . .
N2 N 0.41476(8) 0.3967(4) 0.06617(12) 0.0291(8) Uani 1 1 d . . . . .
N4 N 0.24894(7) 0.0153(3) 0.04991(11) 0.0229(7) Uani 1 1 d . . . . .
C10 C 0.42950(9) 0.2938(4) 0.16285(15) 0.0243(9) Uani 1 1 d . . . . .
C102 C 0.22429(8) 0.3520(4) 0.13451(14) 0.0218(8) Uani 1 1 d . . . . .
C207 C 0.10965(10) 0.2220(4) 0.17620(14) 0.0268(9) Uani 1 1 d . . . . .
H20A H 0.125470 0.148178 0.181298 0.032 Uiso 1 1 calc R U . . .
H20B H 0.090950 0.181697 0.181957 0.032 Uiso 1 1 calc R U . . .
N6 N 0.11906(8) 0.6824(3) 0.11777(13) 0.0286(8) Uani 1 1 d . . . . .
C2 C 0.39666(9) 0.7698(4) 0.14334(15) 0.0273(9) Uani 1 1 d . . . . .
C14 C 0.45481(9) 0.1155(5) 0.21851(16) 0.0316(10) Uani 1 1 d . . . . .
H14A H 0.457017 0.065508 0.247428 0.038 Uiso 1 1 calc R U . . .
C112 C 0.28592(9) -0.3044(4) 0.11077(16) 0.0290(9) Uani 1 1 d . . . . .
H11A H 0.293357 -0.342601 0.086208 0.035 Uiso 1 1 calc R U . . .
C16 C 0.44637(10) 0.3478(5) 0.08982(16) 0.0330(10) Uani 1 1 d . . . . .
H16A H 0.460326 0.428648 0.098926 0.040 Uiso 1 1 calc R U . . .
H16B H 0.453544 0.291024 0.066857 0.040 Uiso 1 1 calc R U . . .
N5 N 0.10207(8) 0.2717(3) 0.12639(12) 0.0251(7) Uani 1 1 d . . . . .
C201 C 0.10991(8) 0.4723(4) 0.20139(14) 0.0232(8) Uani 1 1 d . . . . .
C1 C 0.38246(9) 0.6569(4) 0.11501(15) 0.0247(9) Uani 1 1 d . . . . .
C205 C 0.13912(9) 0.5478(5) 0.28027(15) 0.0286(9) Uani 1 1 d . . . . .
H20C H 0.144656 0.618084 0.304090 0.034 Uiso 1 1 calc R U . . .
C216 C 0.12109(10) 0.6339(4) 0.07077(16) 0.0325(10) Uani 1 1 d . . . . .
H21A H 0.135622 0.554869 0.075806 0.039 Uiso 1 1 calc R U . . .
H21B H 0.129477 0.709318 0.055227 0.039 Uiso 1 1 calc R U . . .
C108 C 0.27514(10) 0.1353(4) 0.23343(15) 0.0314(10) Uani 1 1 d . . . . .
H10A H 0.285609 0.208442 0.255606 0.047 Uiso 1 1 calc R U . . .
H10B H 0.289779 0.060465 0.233513 0.047 Uiso 1 1 calc R U . . .
H10C H 0.257889 0.098753 0.243691 0.047 Uiso 1 1 calc R U . . .
C4 C 0.36365(11) 0.9243(4) 0.08580(17) 0.0346(10) Uani 1 1 d . . . . .
H4A H 0.357077 1.015660 0.075658 0.042 Uiso 1 1 calc R U . . .
C209 C 0.13025(10) 0.2839(5) 0.11148(17) 0.0345(10) Uani 1 1 d . . . . .
H20D H 0.139604 0.192125 0.111938 0.052 Uiso 1 1 calc R U . . .
H20E H 0.144917 0.345514 0.133670 0.052 Uiso 1 1 calc R U . . .
H20F H 0.125037 0.322066 0.078892 0.052 Uiso 1 1 calc R U . . .
C7 C 0.41958(10) 0.7460(5) 0.19187(16) 0.0343(10) Uani 1 1 d . . . . .
H7A H 0.433963 0.825568 0.199970 0.041 Uiso 1 1 calc R U . . .
H7B H 0.408451 0.740568 0.216436 0.041 Uiso 1 1 calc R U . . .
C211 C 0.09012(10) 0.5894(4) 0.03778(15) 0.0282(9) Uani 1 1 d . . . . .
C106 C 0.19327(9) 0.2846(4) 0.05542(14) 0.0242(9) Uani 1 1 d . . . . .
H10D H 0.184954 0.214295 0.032425 0.029 Uiso 1 1 calc R U . . .
N1 N 0.43743(8) 0.6177(4) 0.19317(13) 0.0299(8) Uani 1 1 d . . . . .
C113 C 0.29484(9) -0.3612(4) 0.15628(17) 0.0305(10) Uani 1 1 d . . . . .
H11B H 0.308518 -0.438137 0.162985 0.037 Uiso 1 1 calc R U . . .
C212 C 0.08332(10) 0.6070(5) -0.01132(16) 0.0344(10) Uani 1 1 d . . . . .
H21C H 0.097450 0.655089 -0.024071 0.041 Uiso 1 1 calc R U . . .
C107 C 0.24271(9) 0.3127(4) 0.18473(14) 0.0233(8) Uani 1 1 d . . . . .
H10E H 0.255356 0.392716 0.200472 0.028 Uiso 1 1 calc R U . . .
H10F H 0.228475 0.288466 0.203596 0.028 Uiso 1 1 calc R U . . .
C210 C 0.06895(9) 0.5235(4) 0.05677(14) 0.0225(8) Uani 1 1 d . . . . .
C115 C 0.26464(9) -0.1930(4) 0.18257(15) 0.0248(9) Uani 1 1 d . . . . .
H11C H 0.257457 -0.155301 0.207477 0.030 Uiso 1 1 calc R U . . .
C118 C 0.23027(10) 0.0590(5) 0.00164(14) 0.0343(10) Uani 1 1 d . . . . .
H11D H 0.241265 0.036300 -0.021786 0.051 Uiso 1 1 calc R U . . .
H11E H 0.226752 0.159196 0.001510 0.051 Uiso 1 1 calc R U . . .
H11F H 0.210372 0.010593 -0.006929 0.051 Uiso 1 1 calc R U . . .
C217 C 0.10786(11) 0.8263(4) 0.11312(19) 0.0412(12) Uani 1 1 d . . . . .
H21D H 0.122028 0.884827 0.101895 0.062 Uiso 1 1 calc R U . . .
H21E H 0.106885 0.859696 0.144428 0.062 Uiso 1 1 calc R U . . .
H21F H 0.087216 0.830243 0.089926 0.062 Uiso 1 1 calc R U . . .
C114 C 0.28411(9) -0.3074(4) 0.19170(16) 0.0290(10) Uani 1 1 d . . . . .
H11G H 0.289990 -0.348357 0.222743 0.035 Uiso 1 1 calc R U . . .
C204 C 0.15155(10) 0.4163(5) 0.28972(16) 0.0329(10) Uani 1 1 d . . . . .
H20G H 0.166223 0.397042 0.319848 0.039 Uiso 1 1 calc R U . . .
C215 C 0.04200(9) 0.4699(4) 0.02547(14) 0.0261(9) Uani 1 1 d . . . . .
H21G H 0.027736 0.421844 0.037964 0.031 Uiso 1 1 calc R U . . .
C104 C 0.19785(9) 0.5243(4) 0.07723(16) 0.0283(9) Uani 1 1 d . . . . .
H10G H 0.193205 0.618765 0.069046 0.034 Uiso 1 1 calc R U . . .
C116 C 0.25411(10) -0.1360(4) 0.05032(15) 0.0279(9) Uani 1 1 d . . . . .
H11H H 0.269255 -0.157172 0.032751 0.033 Uiso 1 1 calc R U . . .
H11I H 0.234467 -0.183016 0.033561 0.033 Uiso 1 1 calc R U . . .
C105 C 0.18563(10) 0.4222(4) 0.04407(16) 0.0292(9) Uani 1 1 d . . . . .
H10H H 0.171990 0.445827 0.013502 0.035 Uiso 1 1 calc R U . . .
C117 C 0.27891(10) 0.0868(4) 0.06205(16) 0.0310(10) Uani 1 1 d . . . . .
H11J H 0.288870 0.069012 0.036940 0.047 Uiso 1 1 calc R U . . .
H11K H 0.292137 0.052272 0.092908 0.047 Uiso 1 1 calc R U . . .
H11L H 0.275717 0.186605 0.064383 0.047 Uiso 1 1 calc R U . . .
C15 C 0.43320(9) 0.2220(4) 0.20519(15) 0.0266(9) Uani 1 1 d . . . . .
H15A H 0.420882 0.245346 0.225437 0.032 Uiso 1 1 calc R U . . .
C208 C 0.08051(10) 0.1773(4) 0.09312(16) 0.0329(10) Uani 1 1 d . . . . .
H20H H 0.090628 0.087765 0.092607 0.049 Uiso 1 1 calc R U . . .
H20I H 0.074433 0.217282 0.060755 0.049 Uiso 1 1 calc R U . . .
H20J H 0.062123 0.163881 0.103846 0.049 Uiso 1 1 calc R U . . .
C213 C 0.05633(10) 0.5555(5) -0.04202(16) 0.0347(10) Uani 1 1 d . . . . .
H21H H 0.051910 0.568180 -0.075731 0.042 Uiso 1 1 calc R U . . .
C109 C 0.28979(9) 0.2431(4) 0.16938(16) 0.0317(10) Uani 1 1 d . . . . .
H10I H 0.302129 0.306658 0.193787 0.048 Uiso 1 1 calc R U . . .
H10J H 0.282333 0.291720 0.138576 0.048 Uiso 1 1 calc R U . . .
H10K H 0.302571 0.164144 0.165911 0.048 Uiso 1 1 calc R U . . .
C6 C 0.35913(9) 0.6788(4) 0.07291(15) 0.0268(9) Uani 1 1 d . . . . .
H6A H 0.349617 0.602065 0.053816 0.032 Uiso 1 1 calc R U . . .
C11 C 0.44823(9) 0.2636(4) 0.13368(15) 0.0264(9) Uani 1 1 d . . . . .
C5 C 0.34950(10) 0.8121(4) 0.05835(16) 0.0310(10) Uani 1 1 d . . . . .
H5A H 0.333212 0.826698 0.029575 0.037 Uiso 1 1 calc R U . . .
C3 C 0.38720(10) 0.9041(4) 0.12771(16) 0.0330(10) Uani 1 1 d . . . . .
H3A H 0.397025 0.981622 0.146030 0.040 Uiso 1 1 calc R U . . .
C202 C 0.12172(9) 0.3385(4) 0.21162(14) 0.0223(8) Uani 1 1 d . . . . .
C9 C 0.46150(11) 0.6429(5) 0.16960(18) 0.0421(12) Uani 1 1 d . . . . .
H9A H 0.475349 0.716270 0.186744 0.063 Uiso 1 1 calc R U . . .
H9B H 0.451855 0.671435 0.136249 0.063 Uiso 1 1 calc R U . . .
H9C H 0.473370 0.557688 0.170084 0.063 Uiso 1 1 calc R U . . .
C111 C 0.26590(9) -0.1903(4) 0.10074(14) 0.0215(8) Uani 1 1 d . . . . .
C203 C 0.14276(9) 0.3122(5) 0.25553(16) 0.0308(10) Uani 1 1 d . . . . .
H20K H 0.151340 0.222064 0.262521 0.037 Uiso 1 1 calc R U . . .
C13 C 0.47287(10) 0.0836(5) 0.18953(16) 0.0344(10) Uani 1 1 d . . . . .
H13A H 0.487521 0.010629 0.198301 0.041 Uiso 1 1 calc R U . . .
C8 C 0.45206(11) 0.5734(5) 0.24299(17) 0.0445(12) Uani 1 1 d . . . . .
H8A H 0.465693 0.647102 0.260433 0.067 Uiso 1 1 calc R U . . .
H8B H 0.464177 0.489257 0.243083 0.067 Uiso 1 1 calc R U . . .
H8C H 0.436071 0.554458 0.258670 0.067 Uiso 1 1 calc R U . . .
C103 C 0.21684(9) 0.4902(4) 0.12234(16) 0.0278(9) Uani 1 1 d . . . . .
H10L H 0.224873 0.561156 0.145205 0.033 Uiso 1 1 calc R U . . .
C18 C 0.41524(12) 0.5122(5) 0.03310(17) 0.0436(12) Uani 1 1 d . . . . .
H18A H 0.426624 0.590534 0.051424 0.065 Uiso 1 1 calc R U . . .
H18B H 0.394010 0.540840 0.016540 0.065 Uiso 1 1 calc R U . . .
H18C H 0.425396 0.481877 0.009384 0.065 Uiso 1 1 calc R U . . .
C206 C 0.11853(9) 0.5757(4) 0.23572(15) 0.0262(9) Uani 1 1 d . . . . .
H20L H 0.110256 0.666279 0.228637 0.031 Uiso 1 1 calc R U . . .
C214 C 0.03577(10) 0.4858(5) -0.02370(15) 0.0343(10) Uani 1 1 d . . . . .
H21I H 0.017320 0.448587 -0.044804 0.041 Uiso 1 1 calc R U . . .
C17 C 0.39688(10) 0.2801(5) 0.03857(16) 0.0366(11) Uani 1 1 d . . . . .
H17A H 0.396800 0.202807 0.060364 0.055 Uiso 1 1 calc R U . . .
H17B H 0.406379 0.250119 0.014018 0.055 Uiso 1 1 calc R U . . .
H17C H 0.375599 0.310045 0.023035 0.055 Uiso 1 1 calc R U . . .
C218 C 0.15037(10) 0.6797(5) 0.15265(18) 0.0418(12) Uani 1 1 d . . . . .
H21J H 0.164410 0.736096 0.140427 0.063 Uiso 1 1 calc R U . . .
H21K H 0.157912 0.583990 0.157073 0.063 Uiso 1 1 calc R U . . .
H21L H 0.149497 0.717094 0.183517 0.063 Uiso 1 1 calc R U . . .
C21 C 0.01140(11) 0.9781(6) 0.0488(2) 0.0529(14) Uani 1 1 d . . . . .
H21M H 0.019388 0.963442 0.082462 0.064 Uiso 1 1 calc R U . . .
C20 C 0.01360(12) 0.8760(6) 0.0173(2) 0.0537(15) Uani 1 1 d . . . . .
H20M H 0.022867 0.789926 0.029289 0.064 Uiso 1 1 calc R U . . .
C22 C -0.00254(12) 1.1031(6) 0.0313(2) 0.0545(15) Uani 1 1 d . . . . .
H22A H -0.004433 1.173836 0.052971 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn2 C101 2.126(4) . ?
Sn2 C6' 2.126(15) . ?
Sn2 C110 2.133(4) . ?
Sn2 C5' 2.213(18) . ?
Sn2 N4 2.580(3) . ?
Sn2 N3 2.589(3) . ?
Sn2 Br4 2.6063(10) . ?
Sn2 Br3 2.6285(9) . ?
Sn1 C10 2.121(4) . ?
Sn1 C1 2.130(4) . ?
Sn1 C2' 2.142(13) . ?
Sn1 C1' 2.207(14) . ?
Sn1 N1 2.550(3) . ?
Sn1 Br2 2.6007(13) . ?
Sn1 Br1 2.6612(15) . ?
Sn3 C201 2.120(4) . ?
Sn3 C210 2.127(4) . ?
Sn3 C3' 2.213(18) . ?
Sn3 C4' 2.265(19) . ?
Sn3 Br5 2.5777(18) . ?
Sn3 N5 2.583(3) . ?
Sn3 N6 2.594(3) . ?
Sn3 Br6 2.6114(15) . ?
C5' N5' 1.100(18) . ?
C6' N6' 1.220(15) . ?
N3' C3' 1.179(18) . ?
C4' N4' 1.049(19) . ?
C2' N2' 1.246(13) . ?
N1' C1' 1.098(16) . ?
N3 C109 1.474(5) . ?
N3 C108 1.484(5) . ?
N3 C107 1.484(5) . ?
C101 C106 1.388(5) . ?
C101 C102 1.397(5) . ?
C12 C13 1.378(6) . ?
C12 C11 1.398(6) . ?
C12 H12A 0.9500 . ?
C110 C111 1.387(5) . ?
C110 C115 1.388(5) . ?
N2 C16 1.472(5) . ?
N2 C18 1.477(6) . ?
N2 C17 1.479(5) . ?
N4 C117 1.470(5) . ?
N4 C118 1.473(5) . ?
N4 C116 1.479(5) . ?
C10 C15 1.381(6) . ?
C10 C11 1.396(6) . ?
C102 C103 1.396(5) . ?
C102 C107 1.504(5) . ?
C207 N5 1.469(5) . ?
C207 C202 1.515(5) . ?
C207 H20A 0.9900 . ?
C207 H20B 0.9900 . ?
N6 C217 1.471(5) . ?
N6 C216 1.474(6) . ?
N6 C218 1.482(6) . ?
C2 C3 1.399(6) . ?
C2 C1 1.403(6) . ?
C2 C7 1.505(6) . ?
C14 C13 1.371(6) . ?
C14 C15 1.393(6) . ?
C14 H14A 0.9500 . ?
C112 C113 1.380(6) . ?
C112 C111 1.401(5) . ?
C112 H11A 0.9500 . ?
C16 C11 1.495(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N5 C209 1.468(5) . ?
N5 C208 1.472(5) . ?
C201 C206 1.384(6) . ?
C201 C202 1.397(5) . ?
C1 C6 1.379(6) . ?
C205 C204 1.383(6) . ?
C205 C206 1.383(6) . ?
C205 H20C 0.9500 . ?
C216 C211 1.511(6) . ?
C216 H21A 0.9900 . ?
C216 H21B 0.9900 . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C4 C3 1.378(6) . ?
C4 C5 1.386(6) . ?
C4 H4A 0.9500 . ?
C209 H20D 0.9800 . ?
C209 H20E 0.9800 . ?
C209 H20F 0.9800 . ?
C7 N1 1.473(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C211 C212 1.381(6) . ?
C211 C210 1.393(5) . ?
C106 C105 1.387(6) . ?
C106 H10D 0.9500 . ?
N1 C9 1.469(6) . ?
N1 C8 1.470(6) . ?
C113 C114 1.365(6) . ?
C113 H11B 0.9500 . ?
C212 C213 1.377(6) . ?
C212 H21C 0.9500 . ?
C107 H10E 0.9900 . ?
C107 H10F 0.9900 . ?
C210 C215 1.391(5) . ?
C115 C114 1.389(6) . ?
C115 H11C 0.9500 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C217 H21D 0.9800 . ?
C217 H21E 0.9800 . ?
C217 H21F 0.9800 . ?
C114 H11G 0.9500 . ?
C204 C203 1.388(6) . ?
C204 H20G 0.9500 . ?
C215 C214 1.384(6) . ?
C215 H21G 0.9500 . ?
C104 C105 1.377(6) . ?
C104 C103 1.382(6) . ?
C104 H10G 0.9500 . ?
C116 C111 1.501(6) . ?
C116 H11H 0.9900 . ?
C116 H11I 0.9900 . ?
C105 H10H 0.9500 . ?
C117 H11J 0.9800 . ?
C117 H11K 0.9800 . ?
C117 H11L 0.9800 . ?
C15 H15A 0.9500 . ?
C208 H20H 0.9800 . ?
C208 H20I 0.9800 . ?
C208 H20J 0.9800 . ?
C213 C214 1.377(6) . ?
C213 H21H 0.9500 . ?
C109 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C6 C5 1.385(6) . ?
C6 H6A 0.9500 . ?
C5 H5A 0.9500 . ?
C3 H3A 0.9500 . ?
C202 C203 1.375(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C203 H20K 0.9500 . ?
C13 H13A 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C103 H10L 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C206 H20L 0.9500 . ?
C214 H21I 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C218 H21J 0.9800 . ?
C218 H21K 0.9800 . ?
C218 H21L 0.9800 . ?
C21 C20 1.369(8) . ?
C21 C22 1.387(8) . ?
C21 H21M 0.9500 . ?
C20 C22 1.372(8) 5_575 ?
C20 H20M 0.9500 . ?
C22 H22A 0.9500 . ?

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
C101 Sn2 C6' 100.6(7) . . ?
C101 Sn2 C110 155.59(14) . . ?
C6' Sn2 C110 97.7(7) . . ?
C101 Sn2 C5' 98.0(6) . . ?
C6' Sn2 C5' 84.0(9) . . ?
C110 Sn2 C5' 99.7(7) . . ?
C101 Sn2 N4 90.53(12) . . ?
C6' Sn2 N4 166.5(7) . . ?
C110 Sn2 N4 73.92(12) . . ?
C5' Sn2 N4 86.9(6) . . ?
C101 Sn2 N3 73.98(12) . . ?
C6' Sn2 N3 84.1(7) . . ?
C110 Sn2 N3 92.21(12) . . ?
C5' Sn2 N3 164.1(7) . . ?
N4 Sn2 N3 106.53(10) . . ?
C101 Sn2 Br4 99.49(10) . . ?
C110 Sn2 Br4 99.00(11) . . ?
N4 Sn2 Br4 167.05(7) . . ?
N3 Sn2 Br4 84.26(8) . . ?
C101 Sn2 Br3 96.63(10) . . ?
C110 Sn2 Br3 99.61(10) . . ?
N4 Sn2 Br3 82.05(7) . . ?
N3 Sn2 Br3 167.04(7) . . ?
Br4 Sn2 Br3 88.62(3) . . ?
C10 Sn1 C1 152.05(15) . . ?
C10 Sn1 C2' 100.6(7) . . ?
C1 Sn1 C2' 98.7(7) . . ?
C10 Sn1 C1' 103.5(5) . . ?
C1 Sn1 C1' 97.0(5) . . ?
C2' Sn1 C1' 88.7(8) . . ?
C10 Sn1 N1 87.33(13) . . ?
C1 Sn1 N1 74.78(14) . . ?
C2' Sn1 N1 83.9(7) . . ?
C1' Sn1 N1 167.9(5) . . ?
C10 Sn1 Br2 99.41(12) . . ?
C1 Sn1 Br2 100.38(11) . . ?
N1 Sn1 Br2 85.54(9) . . ?
C10 Sn1 Br1 104.41(11) . . ?
C1 Sn1 Br1 97.12(12) . . ?
N1 Sn1 Br1 165.39(9) . . ?
Br2 Sn1 Br1 84.00(5) . . ?
C201 Sn3 C210 149.88(14) . . ?
C201 Sn3 C3' 99.2(8) . . ?
C210 Sn3 C3' 103.5(8) . . ?
C201 Sn3 C4' 99.7(8) . . ?
C210 Sn3 C4' 100.2(7) . . ?
C3' Sn3 C4' 89.0(11) . . ?
C201 Sn3 Br5 99.83(12) . . ?
C210 Sn3 Br5 103.32(12) . . ?
C201 Sn3 N5 74.22(13) . . ?
C210 Sn3 N5 86.25(12) . . ?
C3' Sn3 N5 168.1(8) . . ?
C4' Sn3 N5 82.6(7) . . ?
Br5 Sn3 N5 167.43(9) . . ?
C201 Sn3 N6 87.81(13) . . ?
C210 Sn3 N6 74.41(13) . . ?
C3' Sn3 N6 86.0(8) . . ?
C4' Sn3 N6 171.6(8) . . ?
Br5 Sn3 N6 87.29(9) . . ?
N5 Sn3 N6 103.32(11) . . ?
C201 Sn3 Br6 98.89(11) . . ?
C210 Sn3 Br6 101.94(11) . . ?
Br5 Sn3 Br6 85.32(7) . . ?
N5 Sn3 Br6 84.71(8) . . ?
N6 Sn3 Br6 170.77(9) . . ?
N5' C5' Sn2 157(3) . . ?
N6' C6' Sn2 175(2) . . ?
N3' C3' Sn3 176(3) . . ?
N4' C4' Sn3 175(3) . . ?
N2' C2' Sn1 171(2) . . ?
N1' C1' Sn1 176.4(18) . . ?
C109 N3 C108 108.0(3) . . ?
C109 N3 C107 108.4(3) . . ?
C108 N3 C107 109.5(3) . . ?
C109 N3 Sn2 113.5(2) . . ?
C108 N3 Sn2 117.2(2) . . ?
C107 N3 Sn2 99.6(2) . . ?
C106 C101 C102 119.7(3) . . ?
C106 C101 Sn2 122.5(3) . . ?
C102 C101 Sn2 117.7(3) . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C111 C110 C115 119.7(4) . . ?
C111 C110 Sn2 118.0(3) . . ?
C115 C110 Sn2 122.3(3) . . ?
C16 N2 C18 110.4(3) . . ?
C16 N2 C17 108.2(3) . . ?
C18 N2 C17 109.3(4) . . ?
C117 N4 C118 109.0(3) . . ?
C117 N4 C116 109.2(3) . . ?
C118 N4 C116 109.6(3) . . ?
C117 N4 Sn2 109.4(2) . . ?
C118 N4 Sn2 118.3(2) . . ?
C116 N4 Sn2 100.8(2) . . ?
C15 C10 C11 120.1(4) . . ?
C15 C10 Sn1 120.7(3) . . ?
C11 C10 Sn1 119.2(3) . . ?
C103 C102 C101 119.2(4) . . ?
C103 C102 C107 120.8(3) . . ?
C101 C102 C107 120.0(3) . . ?
N5 C207 C202 111.3(3) . . ?
N5 C207 H20A 109.4 . . ?
C202 C207 H20A 109.4 . . ?
N5 C207 H20B 109.4 . . ?
C202 C207 H20B 109.4 . . ?
H20A C207 H20B 108.0 . . ?
C217 N6 C216 109.2(4) . . ?
C217 N6 C218 108.3(4) . . ?
C216 N6 C218 108.8(4) . . ?
C217 N6 Sn3 111.8(3) . . ?
C216 N6 Sn3 101.2(2) . . ?
C218 N6 Sn3 117.1(3) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 C7 120.5(4) . . ?
C1 C2 C7 120.2(4) . . ?
C13 C14 C15 119.4(4) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C113 C112 C111 120.1(4) . . ?
C113 C112 H11A 120.0 . . ?
C111 C112 H11A 120.0 . . ?
N2 C16 C11 112.1(3) . . ?
N2 C16 H16A 109.2 . . ?
C11 C16 H16A 109.2 . . ?
N2 C16 H16B 109.2 . . ?
C11 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C209 N5 C207 110.3(3) . . ?
C209 N5 C208 108.7(3) . . ?
C207 N5 C208 111.4(3) . . ?
C209 N5 Sn3 111.2(2) . . ?
C207 N5 Sn3 101.8(2) . . ?
C208 N5 Sn3 113.3(2) . . ?
C206 C201 C202 120.2(4) . . ?
C206 C201 Sn3 121.3(3) . . ?
C202 C201 Sn3 118.5(3) . . ?
C6 C1 C2 120.1(4) . . ?
C6 C1 Sn1 122.5(3) . . ?
C2 C1 Sn1 117.2(3) . . ?
C204 C205 C206 119.2(4) . . ?
C204 C205 H20C 120.4 . . ?
C206 C205 H20C 120.4 . . ?
N6 C216 C211 112.4(3) . . ?
N6 C216 H21A 109.1 . . ?
C211 C216 H21A 109.1 . . ?
N6 C216 H21B 109.1 . . ?
C211 C216 H21B 109.1 . . ?
H21A C216 H21B 107.9 . . ?
N3 C108 H10A 109.5 . . ?
N3 C108 H10B 109.5 . . ?
H10A C108 H10B 109.5 . . ?
N3 C108 H10C 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
N5 C209 H20D 109.5 . . ?
N5 C209 H20E 109.5 . . ?
H20D C209 H20E 109.5 . . ?
N5 C209 H20F 109.5 . . ?
H20D C209 H20F 109.5 . . ?
H20E C209 H20F 109.5 . . ?
N1 C7 C2 112.0(3) . . ?
N1 C7 H7A 109.2 . . ?
C2 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C2 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C212 C211 C210 119.8(4) . . ?
C212 C211 C216 120.4(4) . . ?
C210 C211 C216 119.7(4) . . ?
C105 C106 C101 120.5(4) . . ?
C105 C106 H10D 119.8 . . ?
C101 C106 H10D 119.8 . . ?
C9 N1 C8 109.1(4) . . ?
C9 N1 C7 109.0(4) . . ?
C8 N1 C7 110.8(4) . . ?
C9 N1 Sn1 110.2(3) . . ?
C8 N1 Sn1 115.8(3) . . ?
C7 N1 Sn1 101.7(2) . . ?
C114 C113 C112 120.3(4) . . ?
C114 C113 H11B 119.8 . . ?
C112 C113 H11B 119.8 . . ?
C213 C212 C211 120.8(4) . . ?
C213 C212 H21C 119.6 . . ?
C211 C212 H21C 119.6 . . ?
N3 C107 C102 110.9(3) . . ?
N3 C107 H10E 109.5 . . ?
C102 C107 H10E 109.5 . . ?
N3 C107 H10F 109.5 . . ?
C102 C107 H10F 109.5 . . ?
H10E C107 H10F 108.1 . . ?
C215 C210 C211 118.9(4) . . ?
C215 C210 Sn3 122.2(3) . . ?
C211 C210 Sn3 118.8(3) . . ?
C110 C115 C114 120.1(4) . . ?
C110 C115 H11C 119.9 . . ?
C114 C115 H11C 119.9 . . ?
N4 C118 H11D 109.5 . . ?
N4 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
N4 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
N6 C217 H21D 109.5 . . ?
N6 C217 H21E 109.5 . . ?
H21D C217 H21E 109.5 . . ?
N6 C217 H21F 109.5 . . ?
H21D C217 H21F 109.5 . . ?
H21E C217 H21F 109.5 . . ?
C113 C114 C115 120.3(4) . . ?
C113 C114 H11G 119.8 . . ?
C115 C114 H11G 119.8 . . ?
C205 C204 C203 120.5(4) . . ?
C205 C204 H20G 119.8 . . ?
C203 C204 H20G 119.8 . . ?
C214 C215 C210 120.6(4) . . ?
C214 C215 H21G 119.7 . . ?
C210 C215 H21G 119.7 . . ?
C105 C104 C103 120.3(4) . . ?
C105 C104 H10G 119.8 . . ?
C103 C104 H10G 119.8 . . ?
N4 C116 C111 111.3(3) . . ?
N4 C116 H11H 109.4 . . ?
C111 C116 H11H 109.4 . . ?
N4 C116 H11I 109.4 . . ?
C111 C116 H11I 109.4 . . ?
H11H C116 H11I 108.0 . . ?
C104 C105 C106 119.8(4) . . ?
C104 C105 H10H 120.1 . . ?
C106 C105 H10H 120.1 . . ?
N4 C117 H11J 109.5 . . ?
N4 C117 H11K 109.5 . . ?
H11J C117 H11K 109.5 . . ?
N4 C117 H11L 109.5 . . ?
H11J C117 H11L 109.5 . . ?
H11K C117 H11L 109.5 . . ?
C10 C15 C14 120.7(4) . . ?
C10 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
N5 C208 H20H 109.5 . . ?
N5 C208 H20I 109.5 . . ?
H20H C208 H20I 109.5 . . ?
N5 C208 H20J 109.5 . . ?
H20H C208 H20J 109.5 . . ?
H20I C208 H20J 109.5 . . ?
C214 C213 C212 119.8(4) . . ?
C214 C213 H21H 120.1 . . ?
C212 C213 H21H 120.1 . . ?
N3 C109 H10I 109.5 . . ?
N3 C109 H10J 109.5 . . ?
H10I C109 H10J 109.5 . . ?
N3 C109 H10K 109.5 . . ?
H10I C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C1 C6 C5 120.3(4) . . ?
C1 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C10 C11 C12 118.3(4) . . ?
C10 C11 C16 121.0(4) . . ?
C12 C11 C16 120.7(4) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C203 C202 C201 119.1(4) . . ?
C203 C202 C207 120.6(4) . . ?
C201 C202 C207 120.2(3) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C110 C111 C112 119.4(4) . . ?
C110 C111 C116 120.4(3) . . ?
C112 C111 C116 120.0(4) . . ?
C202 C203 C204 120.5(4) . . ?
C202 C203 H20K 119.7 . . ?
C204 C203 H20K 119.7 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C104 C103 C102 120.4(4) . . ?
C104 C103 H10L 119.8 . . ?
C102 C103 H10L 119.8 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C205 C206 C201 120.4(4) . . ?
C205 C206 H20L 119.8 . . ?
C201 C206 H20L 119.8 . . ?
C213 C214 C215 120.0(4) . . ?
C213 C214 H21I 120.0 . . ?
C215 C214 H21I 120.0 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C218 H21J 109.5 . . ?
N6 C218 H21K 109.5 . . ?
H21J C218 H21K 109.5 . . ?
N6 C218 H21L 109.5 . . ?
H21J C218 H21L 109.5 . . ?
H21K C218 H21L 109.5 . . ?
C20 C21 C22 119.7(5) . . ?
C20 C21 H21M 120.2 . . ?
C22 C21 H21M 120.2 . . ?
C21 C20 C22 120.6(5) . 5_575 ?
C21 C20 H20M 119.7 . . ?
C22 C20 H20M 119.7 5_575 . ?
C20 C22 C21 119.7(6) 5_575 . ?
C20 C22 H22A 120.1 5_575 . ?
C21 C22 H22A 120.1 . . ?

_refine_diff_density_max         1.021
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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_ps160520Sn1
_database_code_depnum_ccdc_archive 'CCDC 2014596'
loop_
_audit_author_name
_audit_author_address
'Maksim Samsonov'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H36 Br2 N2 Si4 Sn'
_chemical_formula_weight         599.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   16.6850(6)
_cell_length_b                   8.606(2)
_cell_length_c                   18.3540(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.413(6)
_cell_angle_gamma                90
_cell_volume                     2485.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9243
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.184
_exptl_absorpt_coefficient_mu    4.433
_shelx_estimated_absorpt_T_min   0.398
_shelx_estimated_absorpt_T_max   0.496
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.5687
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_reflns_number            8827
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.589
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             2761
_reflns_number_gt                2477
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+1.2351P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2761
_refine_ls_number_parameters     102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0176
_refine_ls_wR_factor_ref         0.0413
_refine_ls_wR_factor_gt          0.0396
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.500000 0.37334(2) 0.250000 0.01429(5) Uani 1 2 d S T P . .
C1 C 0.29262(12) 0.2194(2) 0.11951(12) 0.0296(4) Uani 1 1 d . . . . .
H1A H 0.308985 0.219151 0.072933 0.044 Uiso 1 1 calc R U . . .
H1B H 0.234344 0.180659 0.106784 0.044 Uiso 1 1 calc R U . . .
H1C H 0.331308 0.152294 0.158757 0.044 Uiso 1 1 calc R U . . .
Br1 Br 0.45411(2) 0.18978(2) 0.33223(2) 0.02914(6) Uani 1 1 d . . . . .
Si1 Si 0.29873(3) 0.42076(6) 0.15751(3) 0.01810(11) Uani 1 1 d . . . . .
Si2 Si 0.42836(3) 0.63028(6) 0.11805(3) 0.01791(10) Uani 1 1 d . . . . .
C2 C 0.26433(11) 0.4268(3) 0.24391(11) 0.0278(4) Uani 1 1 d . . . . .
H2A H 0.265444 0.534375 0.261682 0.042 Uiso 1 1 calc R U . . .
H2B H 0.302942 0.363469 0.285142 0.042 Uiso 1 1 calc R U . . .
H2C H 0.206454 0.385615 0.230475 0.042 Uiso 1 1 calc R U . . .
N5 N 0.40267(8) 0.49245(17) 0.17725(8) 0.0159(3) Uani 1 1 d . . . . .
C5 C 0.54566(11) 0.6562(3) 0.14627(11) 0.0272(4) Uani 1 1 d . . . . .
H5A H 0.558365 0.733477 0.112454 0.041 Uiso 1 1 calc R U . . .
H5B H 0.572082 0.556860 0.141218 0.041 Uiso 1 1 calc R U . . .
H5C H 0.568202 0.691742 0.199975 0.041 Uiso 1 1 calc R U . . .
C4 C 0.39265(12) 0.5656(3) 0.01526(10) 0.0303(4) Uani 1 1 d . . . . .
H4A H 0.416039 0.635450 -0.014781 0.045 Uiso 1 1 calc R U . . .
H4B H 0.330445 0.567934 -0.005789 0.045 Uiso 1 1 calc R U . . .
H4C H 0.412705 0.459541 0.012338 0.045 Uiso 1 1 calc R U . . .
C3 C 0.21933(11) 0.5409(3) 0.08412(12) 0.0348(5) Uani 1 1 d . . . . .
H3A H 0.220670 0.647386 0.103409 0.052 Uiso 1 1 calc R U . . .
H3B H 0.162493 0.496923 0.074120 0.052 Uiso 1 1 calc R U . . .
H3C H 0.232932 0.541752 0.036130 0.052 Uiso 1 1 calc R U . . .
C6 C 0.38335(14) 0.8228(2) 0.12863(12) 0.0317(5) Uani 1 1 d . . . . .
H6A H 0.397159 0.898010 0.094490 0.047 Uiso 1 1 calc R U . . .
H6B H 0.407626 0.857839 0.182312 0.047 Uiso 1 1 calc R U . . .
H6C H 0.321494 0.814281 0.114670 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N5 2.0074(13) . ?
Sn1 N5 2.0074(14) 2_655 ?
Sn1 Br1 2.4754(3) 2_655 ?
Sn1 Br1 2.4754(3) . ?
C1 Si1 1.858(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Si1 N5 1.7611(14) . ?
Si1 C2 1.8580(18) . ?
Si1 C3 1.858(2) . ?
Si2 N5 1.7552(15) . ?
Si2 C6 1.856(2) . ?
Si2 C5 1.8639(18) . ?
Si2 C4 1.8645(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Sn1 N5 118.59(8) . 2_655 ?
N5 Sn1 Br1 105.43(4) . 2_655 ?
N5 Sn1 Br1 112.69(4) 2_655 2_655 ?
N5 Sn1 Br1 112.69(4) . . ?
N5 Sn1 Br1 105.43(4) 2_655 . ?
Br1 Sn1 Br1 100.690(17) 2_655 . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N5 Si1 C1 109.35(8) . . ?
N5 Si1 C2 112.15(8) . . ?
C1 Si1 C2 110.63(10) . . ?
N5 Si1 C3 111.73(8) . . ?
C1 Si1 C3 108.05(10) . . ?
C2 Si1 C3 104.78(9) . . ?
N5 Si2 C6 110.36(8) . . ?
N5 Si2 C5 111.02(8) . . ?
C6 Si2 C5 106.76(10) . . ?
N5 Si2 C4 111.29(9) . . ?
C6 Si2 C4 111.59(10) . . ?
C5 Si2 C4 105.65(9) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 N5 Si1 122.40(8) . . ?
Si2 N5 Sn1 116.54(7) . . ?
Si1 N5 Sn1 118.78(8) . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_ps150112Sn3a
_database_code_depnum_ccdc_archive 'CCDC 2014598'
loop_
_audit_author_name
_audit_author_address
'Maksim Samsonov'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12.94 H36 Br1.06 N2.94 Si4 Sn'
_chemical_formula_weight         548.50

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   16.8435(7)
_cell_length_b                   8.6250(3)
_cell_length_c                   18.3789(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.3808(15)
_cell_angle_gamma                90
_cell_volume                     2518.70(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6753
_cell_measurement_theta_min      3.84
_cell_measurement_theta_max      30.63

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             1109
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.214
_exptl_absorpt_coefficient_mu    2.883
_shelx_estimated_absorpt_T_min   0.455
_shelx_estimated_absorpt_T_max   0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4593
_exptl_absorpt_correction_T_max  0.5725
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.802
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_reflns_number            9513
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.841
_diffrn_reflns_theta_max         27.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             2982
_reflns_number_gt                2754
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0063P)²+4.5658P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2982
_refine_ls_number_parameters     109
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0427
_refine_ls_wR_factor_gt          0.0415
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.500000 0.62103(2) 0.750000 0.01531(5) Uani 1 2 d DS T P . .
C1 C 0.26773(12) 0.5730(3) 0.74430(12) 0.0316(5) Uani 1 1 d . . . . .
H1A H 0.210441 0.613982 0.731403 0.047 Uiso 1 1 calc R U . . .
H1B H 0.269192 0.465951 0.762544 0.047 Uiso 1 1 calc R U . . .
H1C H 0.306349 0.636789 0.784912 0.047 Uiso 1 1 calc R U . . .
N1 N 0.40339(9) 0.50519(16) 0.67576(8) 0.0162(3) Uani 1 1 d . . . . .
Si1 Si 0.30049(3) 0.57749(6) 0.65688(3) 0.01890(11) Uani 1 1 d . . . . .
Br1 Br 0.45252(4) 0.80929(8) 0.83082(4) 0.02925(13) Uani 0.53 1 d D . P A 1
N2 N 0.4480(3) 0.8693(7) 0.8573(4) 0.0519(14) Uani 0.47 1 d D . P A 2
C7 C 0.4586(9) 0.7769(14) 0.8159(8) 0.0519(14) Uani 0.47 1 d D . P A 2
Si2 Si 0.42913(3) 0.36545(6) 0.61727(3) 0.01877(10) Uani 1 1 d . . . . .
C2 C 0.29514(13) 0.7792(2) 0.61954(13) 0.0320(5) Uani 1 1 d . . . . .
H2A H 0.238105 0.820048 0.608945 0.048 Uiso 1 1 calc R U . . .
H2B H 0.335321 0.844584 0.658148 0.048 Uiso 1 1 calc R U . . .
H2C H 0.309166 0.779302 0.571886 0.048 Uiso 1 1 calc R U . . .
C6 C 0.54563(12) 0.3421(2) 0.64531(11) 0.0282(4) Uani 1 1 d . . . . .
H6A H 0.558601 0.264012 0.612160 0.042 Uiso 1 1 calc R U . . .
H6B H 0.571063 0.441320 0.639237 0.042 Uiso 1 1 calc R U . . .
H6C H 0.568382 0.308611 0.699233 0.042 Uiso 1 1 calc R U . . .
C5 C 0.38578(14) 0.1729(2) 0.62962(13) 0.0333(5) Uani 1 1 d . . . . .
H5A H 0.400639 0.096661 0.596741 0.050 Uiso 1 1 calc R U . . .
H5B H 0.409452 0.140643 0.683670 0.050 Uiso 1 1 calc R U . . .
H5C H 0.324393 0.179827 0.614949 0.050 Uiso 1 1 calc R U . . .
C4 C 0.39281(13) 0.4277(3) 0.51401(11) 0.0319(5) Uani 1 1 d . . . . .
H4A H 0.407824 0.348231 0.482747 0.048 Uiso 1 1 calc R U . . .
H4B H 0.331598 0.441607 0.495883 0.048 Uiso 1 1 calc R U . . .
H4C H 0.419964 0.525881 0.509274 0.048 Uiso 1 1 calc R U . . .
C3 C 0.22130(13) 0.4577(3) 0.58341(14) 0.0388(5) Uani 1 1 d . . . . .
H3A H 0.164982 0.500788 0.574256 0.058 Uiso 1 1 calc R U . . .
H3B H 0.234081 0.458350 0.535131 0.058 Uiso 1 1 calc R U . . .
H3C H 0.223211 0.350976 0.602213 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 2.0085(14) . ?
Sn1 N1 2.0086(14) 2_656 ?
Sn1 C7 2.078(9) . ?
Sn1 C7 2.078(9) 2_656 ?
Sn1 Br1 2.5042(5) . ?
Sn1 Br1 2.5043(5) 2_656 ?
C1 Si1 1.864(2) . ?
N1 Si2 1.7621(15) . ?
N1 Si1 1.7647(15) . ?
Si1 C2 1.862(2) . ?
Si1 C3 1.864(2) . ?
N2 C7 1.156(9) . ?
Si2 C5 1.858(2) . ?
Si2 C6 1.867(2) . ?
Si2 C4 1.869(2) . ?

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
N1 Sn1 N1 120.34(8) . 2_656 ?
N1 Sn1 C7 111.4(4) . . ?
N1 Sn1 C7 106.2(4) 2_656 . ?
N1 Sn1 C7 106.2(4) . 2_656 ?
N1 Sn1 C7 111.4(4) 2_656 2_656 ?
C7 Sn1 C7 99.4(8) . 2_656 ?
N1 Sn1 Br1 112.29(4) . . ?
N1 Sn1 Br1 105.41(4) 2_656 . ?
N1 Sn1 Br1 105.41(4) . 2_656 ?
N1 Sn1 Br1 112.29(4) 2_656 2_656 ?
Br1 Sn1 Br1 99.16(3) . 2_656 ?
Si2 N1 Si1 123.10(8) . . ?
Si2 N1 Sn1 116.54(7) . . ?
Si1 N1 Sn1 118.63(8) . . ?
N1 Si1 C2 109.09(8) . . ?
N1 Si1 C3 111.50(9) . . ?
C2 Si1 C3 108.40(11) . . ?
N1 Si1 C1 112.05(8) . . ?
C2 Si1 C1 110.18(10) . . ?
C3 Si1 C1 105.52(10) . . ?
N2 C7 Sn1 169.9(12) . . ?
N1 Si2 C5 110.53(9) . . ?
N1 Si2 C6 110.75(8) . . ?
C5 Si2 C6 106.82(10) . . ?
N1 Si2 C4 111.04(9) . . ?
C5 Si2 C4 111.79(10) . . ?
C6 Si2 C4 105.73(9) . . ?

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.067

