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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_VSATISNCL_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2157958'
loop_
_audit_author_name
_audit_author_address
'Vivek Kumar Singh'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          362.15
_chemical_formula_moiety         'C15 H23 Cl N2 Sn'
_chemical_formula_sum            'C15 H23 Cl N2 Sn'
_chemical_formula_weight         385.51

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.035(2)
_cell_length_b                   11.668(2)
_cell_length_c                   13.378(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.890(6)
_cell_angle_gamma                90
_cell_volume                     1701.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2079
_cell_measurement_theta_min      0.667
_cell_measurement_theta_max      0.820

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.649
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_process_details   Multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29101
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.230
_diffrn_reflns_theta_max         28.386
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4260
_reflns_number_gt                2079
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_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)+(0.0234P)²+0.6503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4256
_refine_ls_number_parameters     176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_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 0.26072(3) 0.49778(3) 0.33231(2) 0.05118(11) Uani 1 1 d . . . . .
Cl1 Cl 0.10142(11) 0.34781(11) 0.28914(9) 0.0731(4) Uani 1 1 d . . . . .
N1 N 0.1847(3) 0.5542(3) 0.4615(2) 0.0410(8) Uani 1 1 d . . . . .
N2 N 0.3638(3) 0.4118(2) 0.4600(2) 0.0432(8) Uani 1 1 d . . . . .
C1 C 0.2346(3) 0.5167(3) 0.5528(3) 0.0403(9) Uani 1 1 d . . . . .
C7 C 0.3368(4) 0.4333(3) 0.5520(3) 0.0431(10) Uani 1 1 d . . . . .
C2 C 0.1914(4) 0.5533(3) 0.6416(3) 0.0480(10) Uani 1 1 d . . . . .
H2 H 0.1256 0.6037 0.6287 0.058 Uiso 1 1 calc R U . . .
C12 C 0.0772(3) 0.6289(3) 0.4471(3) 0.0483(11) Uani 1 1 d . . . . .
H12A H 0.0204 0.6018 0.4904 0.058 Uiso 1 1 calc R U . . .
H12B H 0.0370 0.6214 0.3777 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4629(4) 0.3360(3) 0.4407(3) 0.0533(11) Uani 1 1 d . . . . .
H8A H 0.5216 0.3291 0.5024 0.064 Uiso 1 1 calc R U . . .
H8B H 0.5048 0.3709 0.3899 0.064 Uiso 1 1 calc R U . . .
C13 C 0.1019(4) 0.7554(3) 0.4691(3) 0.0579(12) Uani 1 1 d . . . . .
H13 H 0.1467 0.7628 0.5380 0.069 Uiso 1 1 calc R U . . .
C6 C 0.3993(4) 0.3821(3) 0.6404(3) 0.0578(12) Uani 1 1 d . . . . .
H6 H 0.4572 0.3282 0.6278 0.069 Uiso 1 1 calc R U . . .
C9 C 0.4211(4) 0.2162(3) 0.4051(3) 0.0557(12) Uani 1 1 d . . . . .
H9 H 0.3577 0.2246 0.3456 0.067 Uiso 1 1 calc R U . . .
C5 C 0.3926(5) 0.3951(4) 0.7419(4) 0.0681(14) Uani 1 1 d . . . . .
H5 H 0.4491 0.3519 0.7850 0.082 Uiso 1 1 calc R U . . .
C3 C 0.2253(4) 0.5307(3) 0.7425(3) 0.0605(13) Uani 1 1 d . . . . .
H3 H 0.1797 0.5681 0.7856 0.073 Uiso 1 1 calc R U . . .
C4 C 0.3171(5) 0.4606(4) 0.7891(3) 0.0667(14) Uani 1 1 d . . . . .
H4 H 0.3284 0.4578 0.8594 0.080 Uiso 1 1 calc R U . . .
C11 C 0.5291(5) 0.1523(4) 0.3721(4) 0.0857(16) Uani 1 1 d . . . . .
H11A H 0.5600 0.1953 0.3203 0.129 Uiso 1 1 calc R U . . .
H11B H 0.5024 0.0782 0.3463 0.129 Uiso 1 1 calc R U . . .
H11C H 0.5929 0.1432 0.4291 0.129 Uiso 1 1 calc R U . . .
C10 C 0.3668(5) 0.1486(4) 0.4833(4) 0.0857(17) Uani 1 1 d . . . . .
H10A H 0.4286 0.1354 0.5411 0.129 Uiso 1 1 calc R U . . .
H10B H 0.3371 0.0764 0.4550 0.129 Uiso 1 1 calc R U . . .
H10C H 0.3001 0.1909 0.5038 0.129 Uiso 1 1 calc R U . . .
C15 C 0.1781(5) 0.8082(4) 0.3968(4) 0.0909(17) Uani 1 1 d . . . . .
H15A H 0.2540 0.7671 0.4003 0.136 Uiso 1 1 calc R U . . .
H15B H 0.1949 0.8869 0.4150 0.136 Uiso 1 1 calc R U . . .
H15C H 0.1340 0.8043 0.3292 0.136 Uiso 1 1 calc R U . . .
C14 C -0.0218(5) 0.8160(4) 0.4641(4) 0.102(2) Uani 1 1 d . . . . .
H14A H -0.0087 0.8967 0.4743 0.153 Uiso 1 1 calc R U . . .
H14B H -0.0644 0.7861 0.5159 0.153 Uiso 1 1 calc R U . . .
H14C H -0.0701 0.8030 0.3990 0.153 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 2.138(3) . ?
Sn1 N2 2.148(3) . ?
Sn1 Cl1 2.4844(12) . ?
N1 C1 1.334(4) . ?
N1 C12 1.460(4) . ?
N2 C7 1.335(5) . ?
N2 C8 1.460(4) . ?
C1 C2 1.413(5) . ?
C1 C7 1.491(5) . ?
C7 C6 1.407(5) . ?
C2 C3 1.370(5) . ?
C2 H2 0.9300 . ?
C12 C13 1.521(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C8 C9 1.524(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C13 C15 1.508(6) . ?
C13 C14 1.530(6) . ?
C13 H13 0.9800 . ?
C6 C5 1.379(5) . ?
C6 H6 0.9300 . ?
C9 C10 1.507(6) . ?
C9 C11 1.527(5) . ?
C9 H9 0.9800 . ?
C5 C4 1.357(6) . ?
C5 H5 0.9300 . ?
C3 C4 1.374(6) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N2 74.16(12) . . ?
N1 Sn1 Cl1 93.03(9) . . ?
N2 Sn1 Cl1 97.15(9) . . ?
C1 N1 C12 121.9(3) . . ?
C1 N1 Sn1 118.7(2) . . ?
C12 N1 Sn1 119.3(2) . . ?
C7 N2 C8 123.8(3) . . ?
C7 N2 Sn1 118.7(3) . . ?
C8 N2 Sn1 117.5(3) . . ?
N1 C1 C2 121.7(4) . . ?
N1 C1 C7 114.4(3) . . ?
C2 C1 C7 123.9(4) . . ?
N2 C7 C6 123.1(4) . . ?
N2 C7 C1 113.9(3) . . ?
C6 C7 C1 123.0(4) . . ?
C3 C2 C1 134.0(4) . . ?
C3 C2 H2 113.0 . . ?
C1 C2 H2 113.0 . . ?
N1 C12 C13 115.9(3) . . ?
N1 C12 H12A 108.3 . . ?
C13 C12 H12A 108.3 . . ?
N1 C12 H12B 108.3 . . ?
C13 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
N2 C8 C9 114.3(3) . . ?
N2 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
N2 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C15 C13 C12 111.9(4) . . ?
C15 C13 C14 111.4(4) . . ?
C12 C13 C14 107.9(4) . . ?
C15 C13 H13 108.5 . . ?
C12 C13 H13 108.5 . . ?
C14 C13 H13 108.5 . . ?
C5 C6 C7 133.4(4) . . ?
C5 C6 H6 113.3 . . ?
C7 C6 H6 113.3 . . ?
C10 C9 C8 113.3(4) . . ?
C10 C9 C11 110.9(4) . . ?
C8 C9 C11 109.0(4) . . ?
C10 C9 H9 107.8 . . ?
C8 C9 H9 107.8 . . ?
C11 C9 H9 107.8 . . ?
C4 C5 C6 130.6(4) . . ?
C4 C5 H5 114.7 . . ?
C6 C5 H5 114.7 . . ?
C2 C3 C4 129.2(4) . . ?
C2 C3 H3 115.4 . . ?
C4 C3 H3 115.4 . . ?
C5 C4 C3 126.0(4) . . ?
C5 C4 H4 117.0 . . ?
C3 C4 H4 117.0 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.080



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_ATISnC4H4N_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2157960'
loop_
_audit_author_name
_audit_author_address
'Vivek Kumar Singh'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;
_audit_creation_date             2021-12-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C19 H27 N3 Sn'
_chemical_formula_sum            'C19 H27 N3 Sn'
_chemical_formula_weight         416.16
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sn -0.62110 1.42230 19.18890 19.10050 4.45850 2.46630 5.83030 0.50310 26.89090
83.95710 4.78210020065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.766(2)
_cell_length_b                   10.098(2)
_cell_length_c                   10.208(2)
_cell_angle_alpha                97.537(7)
_cell_angle_beta                 106.002(7)
_cell_angle_gamma                96.018(7)
_cell_volume                     948.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.69
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  0.7344
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1367 before and 0.0926 after correction.
The Ratio of minimum to maximum transmission is 0.8603.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             422.896
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.9953
_diffrn_reflns_Laue_measured_fraction_max 0.9935
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26574
_diffrn_reflns_point_group_measured_fraction_full 0.9953
_diffrn_reflns_point_group_measured_fraction_max 0.9935
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.11
_diffrn_ambient_temperature      99.95
_diffrn_measured_fraction_theta_full 0.9953
_diffrn_measured_fraction_theta_max 0.9935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                4528
_reflns_number_total             4707
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.5532
_refine_diff_density_min         -0.4517
_refine_diff_density_rms         0.1012
_refine_ls_d_res_high            0.7482
_refine_ls_d_res_low             9.6742
_refine_ls_goodness_of_fit_ref   1.0356
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4707
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.0356
_refine_ls_shift/su_max          0.0024
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+0.8613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0717
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C8(H8a,H8b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C16(H16), C5(H5), C19(H19), C6(H6), C3(H3), C4(H4), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C10(H10a,H10b,H10c), C11(H11a,H11b,
 H11c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Sn1 Sn 0.828212(12) 0.616227(12) 0.365475(12) 0.01502(6) Uani 1.000000 .
N1 N 0.63335(18) 0.48177(16) 0.24696(17) 0.0147(3) Uani 1.000000 .
N2 N 0.66190(18) 0.67874(16) 0.44814(17) 0.0144(3) Uani 1.000000 .
N3 N 0.7914(2) 0.74575(18) 0.21201(18) 0.0193(3) Uani 1.000000 .
C7 C 0.5261(2) 0.61924(18) 0.38684(19) 0.0139(3) Uani 1.000000 .
C13 C 0.7771(2) 0.3413(2) 0.1295(2) 0.0168(4) Uani 1.000000 .
H13 H 0.8430(2) 0.4269(2) 0.1382(2) 0.0202(4) Uiso 1.000000 R
C1 C 0.5095(2) 0.51057(19) 0.2676(2) 0.0141(3) Uani 1.000000 .
C12 C 0.6290(2) 0.37645(19) 0.1313(2) 0.0165(4) Uani 1.000000 .
H12a H 0.5678(2) 0.29373(19) 0.1361(2) 0.0198(4) Uiso 1.000000 R
H12b H 0.5834(2) 0.40704(19) 0.0434(2) 0.0198(4) Uiso 1.000000 R
C14 C 0.7624(3) 0.2530(2) -0.0094(2) 0.0218(4) Uani 1.000000 .
H14a H 0.6933(15) 0.1713(9) -0.0219(9) 0.0327(6) Uiso 1.000000 GR
H14b H 0.7282(19) 0.3036(7) -0.0846(3) 0.0327(6) Uiso 1.000000 GR
H14c H 0.8563(5) 0.2276(15) -0.0103(8) 0.0327(6) Uiso 1.000000 GR
C2 C 0.3752(2) 0.4419(2) 0.1784(2) 0.0167(4) Uani 1.000000 .
H2 H 0.3830(2) 0.3824(2) 0.1015(2) 0.0200(4) Uiso 1.000000 R
C8 C 0.7000(2) 0.7771(2) 0.5762(2) 0.0167(4) Uani 1.000000 .
H8a H 0.6415(2) 0.7468(2) 0.6350(2) 0.0201(4) Uiso 1.000000 R
H8b H 0.8023(2) 0.7770(2) 0.6265(2) 0.0201(4) Uiso 1.000000 R
C16 C 0.6682(2) 0.7964(2) 0.1528(2) 0.0213(4) Uani 1.000000 .
H16 H 0.5776(2) 0.7741(2) 0.1681(2) 0.0255(5) Uiso 1.000000 R
C5 C 0.2648(2) 0.6126(2) 0.3910(2) 0.0204(4) Uani 1.000000 .
H5 H 0.2117(2) 0.6529(2) 0.4466(2) 0.0245(5) Uiso 1.000000 R
C15 C 0.8426(3) 0.2682(2) 0.2480(2) 0.0249(4) Uani 1.000000 .
H15a H 0.858(2) 0.3274(8) 0.3363(2) 0.0374(7) Uiso 1.000000 GR
H15b H 0.7771(10) 0.1859(11) 0.2430(13) 0.0374(7) Uiso 1.000000 GR
H15c H 0.9352(11) 0.2441(19) 0.2408(12) 0.0374(7) Uiso 1.000000 GR
C19 C 0.8981(3) 0.8036(2) 0.1644(2) 0.0262(5) Uani 1.000000 .
H19 H 0.9951(3) 0.7869(2) 0.1888(2) 0.0314(6) Uiso 1.000000 R
C6 C 0.4110(2) 0.6563(2) 0.4363(2) 0.0176(4) Uani 1.000000 .
H6 H 0.4404(2) 0.7245(2) 0.5161(2) 0.0212(4) Uiso 1.000000 R
C3 C 0.2351(2) 0.4452(2) 0.1824(2) 0.0206(4) Uani 1.000000 .
H3 H 0.1636(2) 0.3878(2) 0.1085(2) 0.0248(5) Uiso 1.000000 R
C4 C 0.1826(2) 0.5189(2) 0.2771(2) 0.0227(4) Uani 1.000000 .
H4 H 0.0815(2) 0.5041(2) 0.2630(2) 0.0273(5) Uiso 1.000000 R
C9 C 0.6785(2) 0.9228(2) 0.5578(2) 0.0185(4) Uani 1.000000 .
H9 H 0.5820(2) 0.9209(2) 0.4900(2) 0.0222(5) Uiso 1.000000 R
C17 C 0.6960(3) 0.8848(2) 0.0677(3) 0.0286(5) Uani 1.000000 .
H17 H 0.6290(3) 0.9329(2) 0.0141(3) 0.0343(6) Uiso 1.000000 R
C10 C 0.6806(3) 1.0024(2) 0.6963(2) 0.0275(5) Uani 1.000000 .
H10a H 0.7718(9) 0.9990(17) 0.7657(6) 0.0413(7) Uiso 1.000000 GR
H10b H 0.671(2) 1.0966(5) 0.6866(6) 0.0413(7) Uiso 1.000000 GR
H10c H 0.6002(13) 0.9628(13) 0.7256(10) 0.0413(7) Uiso 1.000000 GR
C18 C 0.8427(3) 0.8897(3) 0.0757(3) 0.0342(6) Uani 1.000000 .
H18 H 0.8939(3) 0.9424(3) 0.0289(3) 0.0411(7) Uiso 1.000000 R
C11 C 0.7939(3) 0.9902(2) 0.5026(3) 0.0315(5) Uani 1.000000 .
H11a H 0.7751(14) 1.0816(8) 0.489(2) 0.0473(8) Uiso 1.000000 GR
H11b H 0.8889(4) 0.995(2) 0.5692(10) 0.0473(8) Uiso 1.000000 GR
H11c H 0.7915(16) 0.9372(12) 0.4142(11) 0.0473(8) Uiso 1.000000 GR


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 2.1649(17) . ?
Sn1 N2 2.1400(17) . ?
Sn1 N3 2.1494(18) . ?
N1 C1 1.338(3) . ?
N1 C12 1.470(2) . ?
N2 C7 1.337(3) . ?
N2 C8 1.466(2) . ?
N3 C16 1.372(3) . ?
N3 C19 1.375(3) . ?
C7 C1 1.489(3) . ?
C7 C6 1.418(3) . ?
C13 H13 1.0000 . ?
C13 C12 1.529(3) . ?
C13 C14 1.535(3) . ?
C13 C15 1.524(3) . ?
C1 C2 1.419(3) . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C8 C9 1.535(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(3) . ?
C5 C4 1.388(3) . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.380(4) . ?
C6 H6 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9500 . ?
C9 H9 1.0000 . ?
C9 C10 1.526(3) . ?
C9 C11 1.530(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.408(4) . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C18 H18 0.9500 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 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
N2 Sn1 N1 74.23(6) . . ?
N3 Sn1 N1 89.99(6) . . ?
N3 Sn1 N2 93.72(7) . . ?
C1 N1 Sn1 117.32(13) . . ?
C12 N1 Sn1 122.76(13) . . ?
C12 N1 C1 119.11(17) . . ?
C7 N2 Sn1 118.80(13) . . ?
C8 N2 Sn1 119.65(13) . . ?
C8 N2 C7 121.37(16) . . ?
C16 N3 Sn1 129.16(14) . . ?
C19 N3 Sn1 123.60(16) . . ?
C19 N3 C16 107.00(18) . . ?
C1 C7 N2 114.18(17) . . ?
C6 C7 N2 121.55(18) . . ?
C6 C7 C1 124.24(18) . . ?
C12 C13 H13 108.62(11) . . ?
C14 C13 H13 108.62(11) . . ?
C14 C13 C12 108.90(17) . . ?
C15 C13 H13 108.62(12) . . ?
C15 C13 C12 112.07(17) . . ?
C15 C13 C14 109.93(17) . . ?
C7 C1 N1 114.69(17) . . ?
C2 C1 N1 120.78(18) . . ?
C2 C1 C7 124.52(17) . . ?
C13 C12 N1 113.89(17) . . ?
H12a C12 N1 108.78(10) . . ?
H12a C12 C13 108.78(11) . . ?
H12b C12 N1 108.78(10) . . ?
H12b C12 C13 108.78(11) . . ?
H12b C12 H12a 107.7 . . ?
H14a C14 C13 109.5 . . ?
H14b C14 C13 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C13 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H2 C2 C1 113.92(11) . . ?
C3 C2 C1 132.2(2) . . ?
C3 C2 H2 113.92(13) . . ?
H8a C8 N2 108.40(10) . . ?
H8b C8 N2 108.40(10) . . ?
H8b C8 H8a 107.5 . . ?
C9 C8 N2 115.49(16) . . ?
C9 C8 H8a 108.40(11) . . ?
C9 C8 H8b 108.40(11) . . ?
H16 C16 N3 125.14(12) . . ?
C17 C16 N3 109.7(2) . . ?
C17 C16 H16 125.14(15) . . ?
C6 C5 H5 114.85(12) . . ?
C4 C5 H5 114.85(12) . . ?
C4 C5 C6 130.3(2) . . ?
H15a C15 C13 109.5 . . ?
H15b C15 C13 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C13 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H19 C19 N3 125.22(13) . . ?
C18 C19 N3 109.6(2) . . ?
C18 C19 H19 125.22(15) . . ?
C5 C6 C7 132.44(19) . . ?
H6 C6 C7 113.78(12) . . ?
H6 C6 C5 113.78(12) . . ?
H3 C3 C2 114.90(13) . . ?
C4 C3 C2 130.2(2) . . ?
C4 C3 H3 114.90(13) . . ?
C3 C4 C5 125.7(2) . . ?
H4 C4 C5 117.14(12) . . ?
H4 C4 C3 117.14(13) . . ?
H9 C9 C8 108.56(11) . . ?
C10 C9 C8 108.83(17) . . ?
C10 C9 H9 108.56(13) . . ?
C11 C9 C8 111.58(19) . . ?
C11 C9 H9 108.56(13) . . ?
C11 C9 C10 110.69(18) . . ?
H17 C17 C16 126.63(15) . . ?
C18 C17 C16 106.7(2) . . ?
C18 C17 H17 126.63(14) . . ?
H10a C10 C9 109.5 . . ?
H10b C10 C9 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C9 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
C17 C18 C19 107.0(2) . . ?
H18 C18 C19 126.52(15) . . ?
H18 C18 C17 126.52(14) . . ?
H11a C11 C9 109.5 . . ?
H11b C11 C9 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C9 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?


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

data_VS107_SNNTMS_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2157959'
loop_
_audit_author_name
_audit_author_address
'Vivek Kumar Singh'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;
_audit_creation_date             2021-06-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C21 H41 N3 Si2 Sn'
_chemical_formula_sum            'C21 H41 N3 Si2 Sn'
_chemical_formula_weight         510.461
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.08192 0.07060 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sn -0.62110 1.42230 19.18890 19.10050 4.45850 2.46630 5.83030 0.50310 26.89090
83.95710 4.78210020065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.6894(4)
_cell_length_b                   11.1113(5)
_cell_length_c                   15.0434(7)
_cell_angle_alpha                96.817(3)
_cell_angle_beta                 105.219(2)
_cell_angle_gamma                107.753(2)
_cell_volume                     1303.18(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.54
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.18
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_max          0.36
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.8270.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             532.0
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9960
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33549
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9960
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.97
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5915
_reflns_number_total             6526
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.6988
_refine_diff_density_min         -0.6799
_refine_diff_density_rms         0.0853
_refine_ls_d_res_high            0.7486
_refine_ls_d_res_low             10.3318
_refine_ls_goodness_of_fit_ref   1.0547
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.0547
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+1.2228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0631
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C12(H12a,H12b)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C2(H2), C3(H3)
2.d Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C20(H20a,H20b,H20c), C14(H14a,H14b,H14c), C16(H16a,H16b,
 H16c), C10(H10a,H10b,H10c), C15(H15a,H15b,H15c), C18(H18a,H18b,H18c), C11(H11a,
 H11b,H11c), C19(H19a,H19b,H19c), C21(H21a,H21b,H21c)
;
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_refinement_flags_posn
Sn1 Sn 0.588546(17) 0.344569(13) 0.698476(9) 0.02062(5) Uani 1.000000 .
Si1 Si 0.26050(7) 0.25940(5) 0.79770(4) 0.02063(11) Uani 1.000000 .
Si2 Si 0.57541(9) 0.19556(7) 0.86894(5) 0.03343(15) Uani 1.000000 .
N2 N 0.3882(2) 0.34584(16) 0.57419(11) 0.0196(3) Uani 1.000000 .
N1 N 0.5472(2) 0.52572(16) 0.72730(12) 0.0217(3) Uani 1.000000 .
N3 N 0.4575(2) 0.26176(17) 0.79145(12) 0.0215(3) Uani 1.000000 .
C1 C 0.4328(2) 0.55304(19) 0.66277(14) 0.0207(4) Uani 1.000000 .
C7 C 0.3515(2) 0.45424(19) 0.57275(14) 0.0194(4) Uani 1.000000 .
C6 C 0.2464(3) 0.4725(2) 0.48991(14) 0.0235(4) Uani 1.000000 .
H6 H 0.2165(3) 0.4058(2) 0.43607(14) 0.0282(5) Uiso 1.000000 R
C5 C 0.1781(3) 0.5685(2) 0.47137(15) 0.0260(4) Uani 1.000000 .
H5 H 0.1127(3) 0.5571(2) 0.40751(15) 0.0312(5) Uiso 1.000000 R
C17 C 0.1159(3) 0.2793(2) 0.68822(16) 0.0290(5) Uani 1.000000 .
H17a H 0.1609(12) 0.3679(5) 0.6797(7) 0.0436(7) Uiso 1.000000 GR
H17b H 0.1092(17) 0.2181(11) 0.6336(2) 0.0436(7) Uiso 1.000000 GR
H17c H 0.0020(6) 0.2624(16) 0.6942(5) 0.0436(7) Uiso 1.000000 GR
C4 C 0.1904(3) 0.6773(2) 0.53120(17) 0.0294(5) Uani 1.000000 .
H4 H 0.1301(3) 0.7299(2) 0.50507(17) 0.0352(5) Uiso 1.000000 R
C8 C 0.6438(3) 0.6139(2) 0.81973(14) 0.0246(4) Uani 1.000000 .
H8a H 0.5651(3) 0.6461(2) 0.84414(14) 0.0295(5) Uiso 1.000000 R
H8b H 0.6888(3) 0.5646(2) 0.86418(14) 0.0295(5) Uiso 1.000000 R
C2 C 0.3891(3) 0.6642(2) 0.68185(16) 0.0274(4) Uani 1.000000 .
H2 H 0.4427(3) 0.7122(2) 0.74513(16) 0.0329(5) Uiso 1.000000 R
C12 C 0.3169(3) 0.24574(19) 0.48676(14) 0.0233(4) Uani 1.000000 .
H12a H 0.1914(3) 0.22026(19) 0.46620(14) 0.0279(5) Uiso 1.000000 R
H12b H 0.3572(3) 0.28371(19) 0.43712(14) 0.0279(5) Uiso 1.000000 R
C20 C 0.5628(3) 0.2230(3) 0.99104(16) 0.0342(5) Uani 1.000000 .
H20a H 0.609(2) 0.3161(3) 1.0186(5) 0.0513(8) Uiso 1.000000 GR
H20b H 0.4437(4) 0.1877(16) 0.9891(2) 0.0513(8) Uiso 1.000000 GR
H20c H 0.6292(19) 0.1796(15) 1.0296(4) 0.0513(8) Uiso 1.000000 GR
C3 C 0.2831(3) 0.7166(2) 0.62605(17) 0.0314(5) Uani 1.000000 .
H3 H 0.2727(3) 0.7913(2) 0.65815(17) 0.0377(6) Uiso 1.000000 R
C13 C 0.3622(3) 0.1245(2) 0.49416(15) 0.0244(4) Uani 1.000000 .
H13 H 0.4887(3) 0.1513(2) 0.52180(15) 0.0293(5) Uiso 1.000000 R
C14 C 0.2796(3) 0.0447(2) 0.55632(16) 0.0299(5) Uani 1.000000 .
H14a H 0.3143(17) 0.0983(5) 0.6197(4) 0.0448(7) Uiso 1.000000 GR
H14b H 0.1554(3) 0.0148(14) 0.5289(7) 0.0448(7) Uiso 1.000000 GR
H14c H 0.3162(17) -0.0303(9) 0.5602(10) 0.0448(7) Uiso 1.000000 GR
C9 C 0.7926(3) 0.7302(2) 0.81788(15) 0.0280(4) Uani 1.000000 .
H9 H 0.7487(3) 0.7735(2) 0.76741(15) 0.0335(5) Uiso 1.000000 R
C16 C 0.1372(3) 0.0996(2) 0.81796(17) 0.0336(5) Uani 1.000000 .
H16a H 0.119(2) 0.0301(3) 0.7656(7) 0.0504(8) Uiso 1.000000 GR
H16b H 0.2012(11) 0.0848(8) 0.8771(7) 0.0504(8) Uiso 1.000000 GR
H16c H 0.0267(10) 0.1007(7) 0.8217(13) 0.0504(8) Uiso 1.000000 GR
C10 C 0.8613(3) 0.8265(2) 0.91271(16) 0.0331(5) Uani 1.000000 .
H10a H 0.7723(8) 0.8587(13) 0.9222(6) 0.0497(7) Uiso 1.000000 GR
H10b H 0.896(2) 0.7833(5) 0.96360(19) 0.0497(7) Uiso 1.000000 GR
H10c H 0.9599(14) 0.8992(9) 0.9132(5) 0.0497(7) Uiso 1.000000 GR
C15 C 0.3080(3) 0.0426(2) 0.39466(16) 0.0314(5) Uani 1.000000 .
H15a H 0.1854(5) 0.0204(14) 0.3649(5) 0.0471(7) Uiso 1.000000 GR
H15b H 0.3701(17) 0.0917(7) 0.3572(4) 0.0471(7) Uiso 1.000000 GR
H15c H 0.334(2) -0.0370(8) 0.39812(18) 0.0471(7) Uiso 1.000000 GR
C18 C 0.2815(3) 0.3922(2) 0.89425(18) 0.0342(5) Uani 1.000000 .
H18a H 0.351(2) 0.3841(11) 0.9546(3) 0.0512(8) Uiso 1.000000 GR
H18b H 0.336(2) 0.4762(2) 0.8811(7) 0.0512(8) Uiso 1.000000 GR
H18c H 0.1683(3) 0.3858(11) 0.8976(9) 0.0512(8) Uiso 1.000000 GR
C11 C 0.9327(3) 0.6888(3) 0.79603(18) 0.0398(6) Uani 1.000000 .
H11a H 0.9807(18) 0.6496(18) 0.8464(7) 0.0597(9) Uiso 1.000000 GR
H11b H 0.8851(6) 0.6255(15) 0.7358(7) 0.0597(9) Uiso 1.000000 GR
H11c H 1.0225(12) 0.7646(4) 0.7918(14) 0.0597(9) Uiso 1.000000 GR
C19 C 0.5086(7) 0.0152(4) 0.8263(2) 0.0831(15) Uani 1.000000 .
H19a H 0.3894(14) -0.0263(5) 0.823(2) 0.125(2) Uiso 1.000000 GR
H19b H 0.521(4) -0.0032(4) 0.7637(10) 0.125(2) Uiso 1.000000 GR
H19c H 0.581(3) -0.0186(6) 0.8704(12) 0.125(2) Uiso 1.000000 GR
C21 C 0.8062(4) 0.2650(6) 0.8843(3) 0.116(2) Uani 1.000000 .
H21a H 0.8242(7) 0.252(4) 0.8227(5) 0.174(3) Uiso 1.000000 GR
H21b H 0.8486(12) 0.3580(10) 0.912(3) 0.174(3) Uiso 1.000000 GR
H21c H 0.8677(8) 0.222(3) 0.926(2) 0.174(3) Uiso 1.000000 GR


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 N2 2.1999(16) . ?
Sn1 N1 2.1641(17) . ?
Sn1 N3 2.1454(16) . ?
Si1 N3 1.7313(17) . ?
Si1 C17 1.873(2) . ?
Si1 C16 1.879(2) . ?
Si1 C18 1.873(2) . ?
Si2 N3 1.7279(17) . ?
Si2 C20 1.863(2) . ?
Si2 C19 1.885(3) . ?
Si2 C21 1.855(3) . ?
N2 C7 1.338(2) . ?
N2 C12 1.468(2) . ?
N1 C1 1.331(3) . ?
N1 C8 1.470(3) . ?
C1 C7 1.487(3) . ?
C1 C2 1.418(3) . ?
C7 C6 1.416(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.377(3) . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.382(3) . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C8 C9 1.533(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(3) . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C12 C13 1.523(3) . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C3 H3 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.529(3) . ?
C13 C15 1.528(3) . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.529(3) . ?
C9 C11 1.523(3) . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 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
N1 Sn1 N2 73.14(6) . . ?
N3 Sn1 N2 105.42(6) . . ?
N3 Sn1 N1 93.26(6) . . ?
C17 Si1 N3 115.15(9) . . ?
C16 Si1 N3 110.86(10) . . ?
C16 Si1 C17 104.37(10) . . ?
C18 Si1 N3 111.59(10) . . ?
C18 Si1 C17 105.43(11) . . ?
C18 Si1 C16 108.98(12) . . ?
C20 Si2 N3 114.66(10) . . ?
C19 Si2 N3 111.57(13) . . ?
C19 Si2 C20 106.83(14) . . ?
C21 Si2 N3 112.02(13) . . ?
C21 Si2 C20 104.37(17) . . ?
C21 Si2 C19 106.8(3) . . ?
C7 N2 Sn1 117.39(13) . . ?
C12 N2 Sn1 123.53(12) . . ?
C12 N2 C7 118.03(16) . . ?
C1 N1 Sn1 119.75(13) . . ?
C8 N1 Sn1 118.52(13) . . ?
C8 N1 C1 121.71(17) . . ?
Si1 N3 Sn1 128.00(9) . . ?
Si2 N3 Sn1 112.09(8) . . ?
Si2 N3 Si1 119.88(10) . . ?
C7 C1 N1 114.00(17) . . ?
C2 C1 N1 121.77(19) . . ?
C2 C1 C7 124.16(18) . . ?
C1 C7 N2 115.05(17) . . ?
C6 C7 N2 121.41(18) . . ?
C6 C7 C1 123.52(18) . . ?
H6 C6 C7 113.51(11) . . ?
C5 C6 C7 133.0(2) . . ?
C5 C6 H6 113.51(13) . . ?
H5 C5 C6 114.97(13) . . ?
C4 C5 C6 130.1(2) . . ?
C4 C5 H5 114.97(13) . . ?
H17a C17 Si1 109.5 . . ?
H17b C17 Si1 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 Si1 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H4 C4 C5 117.25(13) . . ?
C3 C4 C5 125.5(2) . . ?
C3 C4 H4 117.25(13) . . ?
H8a C8 N1 108.73(11) . . ?
H8b C8 N1 108.73(11) . . ?
H8b C8 H8a 107.6 . . ?
C9 C8 N1 114.08(17) . . ?
C9 C8 H8a 108.73(12) . . ?
C9 C8 H8b 108.73(12) . . ?
H2 C2 C1 113.74(12) . . ?
C3 C2 C1 132.5(2) . . ?
C3 C2 H2 113.74(13) . . ?
H12a C12 N2 108.51(10) . . ?
H12b C12 N2 108.51(10) . . ?
H12b C12 H12a 107.5 . . ?
C13 C12 N2 115.03(16) . . ?
C13 C12 H12a 108.51(11) . . ?
C13 C12 H12b 108.51(11) . . ?
H20a C20 Si2 109.5 . . ?
H20b C20 Si2 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 Si2 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
C2 C3 C4 130.2(2) . . ?
H3 C3 C4 114.90(13) . . ?
H3 C3 C2 114.90(13) . . ?
H13 C13 C12 108.40(11) . . ?
C14 C13 C12 113.11(17) . . ?
C14 C13 H13 108.40(12) . . ?
C15 C13 C12 108.30(17) . . ?
C15 C13 H13 108.40(12) . . ?
C15 C13 C14 110.12(18) . . ?
H14a C14 C13 109.5 . . ?
H14b C14 C13 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C13 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H9 C9 C8 108.41(11) . . ?
C10 C9 C8 108.99(18) . . ?
C10 C9 H9 108.41(13) . . ?
C11 C9 C8 111.60(19) . . ?
C11 C9 H9 108.41(13) . . ?
C11 C9 C10 110.94(19) . . ?
H16a C16 Si1 109.5 . . ?
H16b C16 Si1 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 Si1 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H10a C10 C9 109.5 . . ?
H10b C10 C9 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C9 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H15a C15 C13 109.5 . . ?
H15b C15 C13 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C13 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H18a C18 Si1 109.5 . . ?
H18b C18 Si1 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 Si1 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H11a C11 C9 109.5 . . ?
H11b C11 C9 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C9 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H19a C19 Si2 109.5 . . ?
H19b C19 Si2 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 Si2 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H21a C21 Si2 109.5 . . ?
H21b C21 Si2 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 Si2 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?


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

data_VS142_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2157961'
loop_
_audit_author_name
_audit_author_address
'Vivek Kumar Singh'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;
_audit_creation_date             2021-12-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C34 H50 N6 O2 Sn2'
_chemical_formula_sum            'C34 H50 N6 O2 Sn2'
_chemical_formula_weight         812.22
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sn -0.62110 1.42230 19.18890 19.10050 4.45850 2.46630 5.83030 0.50310 26.89090
83.95710 4.78210020065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   7.1880(8)
_cell_length_b                   18.634(2)
_cell_length_c                   27.924(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3740.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.63
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   Multi-scan
_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             1648.0
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            81165
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.9989
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.30
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              0
_reflns_number_gt                3304
_reflns_number_total             4656
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.2330
_refine_diff_density_min         -0.8990
_refine_diff_density_rms         0.1168
_refine_ls_d_res_high            0.7496
_refine_ls_d_res_low             8.8378
_refine_ls_goodness_of_fit_ref   1.0595
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    39
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.0595
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+4.6200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0766
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C1(H1a,H1b), C14(H14a,H14b)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C6(H6), C4(H4), C5(H5)
2.d Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C17(H17a,H17b,H17c), C12(H12a,H12b,H12c), C16(H16a,H16b,
 H16c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Sn1 Sn 0.64496(3) 0.512301(11) 0.441542(8) 0.04187(8) Uani 1.000000 .
O1 O 0.3830(3) 0.53617(12) 0.47181(8) 0.0462(5) Uani 1.000000 .
N3 N 0.5638(3) 0.40661(12) 0.41599(9) 0.0397(6) Uani 1.000000 .
N2 N 0.5272(4) 0.52508(13) 0.36895(9) 0.0480(7) Uani 1.000000 .
C10 C 0.6148(5) 0.34288(17) 0.44397(11) 0.0458(7) Uani 1.000000 .
H10a H 0.6329(5) 0.35712(17) 0.47706(11) 0.0549(9) Uiso 1.000000 R
H10b H 0.5118(5) 0.30925(17) 0.44314(11) 0.0549(9) Uiso 1.000000 R
C9 C 0.4723(4) 0.40021(16) 0.37465(11) 0.0408(7) Uani 1.000000 .
C8 C 0.4160(5) 0.33256(18) 0.35708(13) 0.0548(8) Uani 1.000000 .
H8 H 0.4576(5) 0.29415(18) 0.37546(13) 0.0658(10) Uiso 1.000000 R
C3 C 0.4431(4) 0.46865(17) 0.34879(11) 0.0428(7) Uani 1.000000 .
C1 C 0.2140(5) 0.53824(18) 0.44730(12) 0.0486(8) Uani 1.000000 .
H1a H 0.2169(5) 0.50387(18) 0.42122(12) 0.0584(9) Uiso 1.000000 R
H1b H 0.1143(5) 0.52460(18) 0.46886(12) 0.0584(9) Uiso 1.000000 R
C11 C 0.7902(5) 0.30450(19) 0.42661(13) 0.0585(9) Uani 1.000000 .
H11 H 0.7695(5) 0.28860(19) 0.39357(13) 0.0702(11) Uiso 1.000000 R
C2 C 0.1766(5) 0.6104(2) 0.42798(14) 0.0605(10) Uani 1.000000 .
N1 N 0.1514(6) 0.6663(2) 0.41374(16) 0.0975(13) Uani 1.000000 .
C7 C 0.3110(6) 0.3124(2) 0.31780(14) 0.0701(11) Uani 1.000000 .
H7 H 0.2944(6) 0.2631(2) 0.31431(14) 0.0841(13) Uiso 1.000000 R
C13 C 0.8221(6) 0.2389(2) 0.45751(17) 0.0841(14) Uani 1.000000 .
H13a H 0.834(5) 0.2533(3) 0.4904(2) 0.126(2) Uiso 1.000000 GR
H13b H 0.719(2) 0.2067(8) 0.4543(9) 0.126(2) Uiso 1.000000 GR
H13c H 0.934(2) 0.2151(10) 0.4475(8) 0.126(2) Uiso 1.000000 GR
C14 C 0.5333(6) 0.59557(18) 0.34604(13) 0.0613(10) Uani 1.000000 .
H14a H 0.4134(6) 0.60451(18) 0.33127(13) 0.0735(12) Uiso 1.000000 R
H14b H 0.5508(6) 0.63155(18) 0.37074(13) 0.0735(12) Uiso 1.000000 R
C6 C 0.2278(6) 0.3534(3) 0.28333(15) 0.0805(13) Uani 1.000000 .
H6 H 0.1583(6) 0.3295(3) 0.26020(15) 0.0966(15) Uiso 1.000000 R
C4 C 0.3318(5) 0.4751(2) 0.30720(13) 0.0626(10) Uani 1.000000 .
H4 H 0.3204(5) 0.5221(2) 0.29627(13) 0.0751(12) Uiso 1.000000 R
C5 C 0.2379(6) 0.4263(3) 0.27988(15) 0.0781(12) Uani 1.000000 .
H5 H 0.1696(6) 0.4460(3) 0.25483(15) 0.0938(15) Uiso 1.000000 R
C17 C 0.8675(6) 0.5792(3) 0.32102(17) 0.0908(15) Uani 1.000000 .
H17a H 0.918(2) 0.6066(13) 0.3471(8) 0.136(2) Uiso 1.000000 GR
H17b H 0.8618(9) 0.5295(6) 0.3299(12) 0.136(2) Uiso 1.000000 GR
H17c H 0.9455(14) 0.5845(18) 0.2933(4) 0.136(2) Uiso 1.000000 GR
C12 C 0.9581(6) 0.3533(3) 0.4273(2) 0.1045(17) Uani 1.000000 .
H12a H 0.937(2) 0.3933(11) 0.4063(11) 0.157(3) Uiso 1.000000 GR
H12b H 0.978(3) 0.3705(17) 0.4593(3) 0.157(3) Uiso 1.000000 GR
H12c H 1.0657(12) 0.3271(6) 0.4168(14) 0.157(3) Uiso 1.000000 GR
C15 C 0.6774(7) 0.6054(3) 0.3098(2) 0.0980(17) Uani 1.000000 .
H15 H 0.6364(7) 0.5775(3) 0.2820(2) 0.118(2) Uiso 1.000000 R
C16 C 0.6799(8) 0.6839(3) 0.2931(2) 0.116(2) Uani 1.000000 .
H16a H 0.737(5) 0.7132(4) 0.3172(7) 0.175(3) Uiso 1.000000 GR
H16b H 0.749(5) 0.6876(4) 0.2638(8) 0.175(3) Uiso 1.000000 GR
H16c H 0.5547(9) 0.7000(8) 0.2878(15) 0.175(3) Uiso 1.000000 GR


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 O1 2.112(2) . ?
Sn1 N3 2.174(2) . ?
Sn1 N2 2.210(3) . ?
O1 C1 1.395(4) . ?
N3 C10 1.468(4) . ?
N3 C9 1.334(4) . ?
N2 C3 1.337(4) . ?
N2 C14 1.462(4) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C10 C11 1.528(5) . ?
C9 C8 1.412(4) . ?
C9 C3 1.481(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.384(5) . ?
C3 C4 1.415(5) . ?
C1 H1a 0.9700 . ?
C1 H1b 0.9700 . ?
C1 C2 1.474(5) . ?
C11 H11 0.9800 . ?
C11 C13 1.514(5) . ?
C11 C12 1.512(6) . ?
C2 N1 1.129(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.367(6) . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 C15 1.461(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.364(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.365(5) . ?
C5 H5 0.9300 . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C17 C15 1.485(6) . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.534(6) . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Sn1 O1 94.75(9) . . ?
N2 Sn1 O1 90.17(9) . . ?
N2 Sn1 N3 72.17(9) . . ?
C1 O1 Sn1 125.87(19) . . ?
C10 N3 Sn1 119.40(19) . . ?
C9 N3 Sn1 119.82(19) . . ?
C9 N3 C10 120.8(2) . . ?
C3 N2 Sn1 118.34(19) . . ?
C14 N2 Sn1 119.1(2) . . ?
C14 N2 C3 122.4(3) . . ?
H10a C10 N3 108.62(16) . . ?
H10b C10 N3 108.62(16) . . ?
H10b C10 H10a 107.6 . . ?
C11 C10 N3 114.6(3) . . ?
C11 C10 H10a 108.62(18) . . ?
C11 C10 H10b 108.62(19) . . ?
C8 C9 N3 121.5(3) . . ?
C3 C9 N3 114.5(3) . . ?
C3 C9 C8 124.0(3) . . ?
H8 C8 C9 113.79(19) . . ?
C7 C8 C9 132.4(3) . . ?
C7 C8 H8 113.8(2) . . ?
C9 C3 N2 114.1(3) . . ?
C4 C3 N2 122.3(3) . . ?
C4 C3 C9 123.6(3) . . ?
H1a C1 O1 109.36(16) . . ?
H1b C1 O1 109.36(17) . . ?
H1b C1 H1a 108.0 . . ?
C2 C1 O1 111.3(3) . . ?
C2 C1 H1a 109.4(2) . . ?
C2 C1 H1b 109.4(2) . . ?
H11 C11 C10 108.39(19) . . ?
C13 C11 C10 108.8(3) . . ?
C13 C11 H11 108.4(2) . . ?
C12 C11 C10 111.9(3) . . ?
C12 C11 H11 108.4(3) . . ?
C12 C11 C13 110.9(4) . . ?
N1 C2 C1 178.4(4) . . ?
H7 C7 C8 114.9(2) . . ?
C6 C7 C8 130.1(4) . . ?
C6 C7 H7 114.9(2) . . ?
H13a C13 C11 109.5 . . ?
H13b C13 C11 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C11 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 N2 108.29(19) . . ?
H14b C14 N2 108.29(19) . . ?
H14b C14 H14a 107.4 . . ?
C15 C14 N2 116.0(3) . . ?
C15 C14 H14a 108.3(3) . . ?
C15 C14 H14b 108.3(3) . . ?
H6 C6 C7 117.1(2) . . ?
C5 C6 C7 125.7(4) . . ?
C5 C6 H6 117.1(2) . . ?
H4 C4 C3 113.5(2) . . ?
C5 C4 C3 132.9(4) . . ?
C5 C4 H4 113.5(2) . . ?
C4 C5 C6 130.5(4) . . ?
H5 C5 C6 114.7(2) . . ?
H5 C5 C4 114.7(2) . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C15 C17 H17a 109.5 . . ?
C15 C17 H17b 109.5 . . ?
C15 C17 H17c 109.5 . . ?
H12a C12 C11 109.5 . . ?
H12b C12 C11 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C11 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
C17 C15 C14 117.7(4) . . ?
H15 C15 C14 105.6(3) . . ?
H15 C15 C17 105.6(3) . . ?
C16 C15 C14 109.8(4) . . ?
C16 C15 C17 111.6(4) . . ?
C16 C15 H15 105.6(3) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
