# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_e15alj08
_database_code_depnum_ccdc_archive 'CCDC 1820591'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_audit_creation_date             2016-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H22 N4 Sn'
_chemical_formula_sum            'C14 H22 N4 Sn'
_chemical_formula_weight         365.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3277(3)
_cell_length_b                   11.3766(4)
_cell_length_c                   14.9148(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.662(4)
_cell_angle_gamma                90
_cell_volume                     1564.67(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5606
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.4210
_cell_measurement_theta_min      4.1750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.516
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.266
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13218
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.293
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2995
_reflns_number_total             3586
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+0.6290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0607
_refine_special_details          
;
 ?
;
_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 Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C21(H21), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.60646(2) 0.50609(2) 0.18495(2) 0.01825(7) Uani 1 1 d . . . . .
N2 N 0.4232(2) 0.53726(18) 0.29032(15) 0.0194(5) Uani 1 1 d . . . . .
N3 N 0.7577(2) 0.60158(18) 0.28295(15) 0.0222(5) Uani 1 1 d . . . . .
N4 N 0.7960(2) 0.59670(18) 0.10178(15) 0.0220(5) Uani 1 1 d . . . . .
N11 N 0.4708(2) 0.65485(17) 0.13433(15) 0.0191(5) Uani 1 1 d . . . . .
C1 C 0.4171(3) 0.6867(2) 0.04626(18) 0.0230(6) Uani 1 1 d . . . . .
H1 H 0.4590 0.6654 -0.0057 0.028 Uiso 1 1 calc R . . . .
C2 C 0.2943(3) 0.7537(2) 0.0448(2) 0.0269(7) Uani 1 1 d . . . . .
H2 H 0.2384 0.7879 -0.0072 0.032 Uiso 1 1 calc R . . . .
C3 C 0.2669(3) 0.7621(2) 0.1354(2) 0.0254(6) Uani 1 1 d . . . . .
H3 H 0.1885 0.8019 0.1561 0.030 Uiso 1 1 calc R . . . .
C4 C 0.3764(3) 0.7010(2) 0.18768(19) 0.0207(6) Uani 1 1 d . . . . .
C5 C 0.3959(3) 0.6659(2) 0.28501(19) 0.0240(6) Uani 1 1 d . . . . .
H5A H 0.4789 0.7088 0.3194 0.029 Uiso 1 1 calc R . . . .
H5B H 0.3077 0.6853 0.3116 0.029 Uiso 1 1 calc R . . . .
C6 C 0.4548(3) 0.4992(2) 0.38596(19) 0.0281(7) Uani 1 1 d . . . . .
H6A H 0.3673 0.5075 0.4145 0.042 Uiso 1 1 calc GR . . . .
H6B H 0.5324 0.5482 0.4182 0.042 Uiso 1 1 calc GR . . . .
H6C H 0.4856 0.4168 0.3886 0.042 Uiso 1 1 calc GR . . . .
C7 C 0.2953(3) 0.4703(3) 0.2460(2) 0.0291(7) Uani 1 1 d . . . . .
H7A H 0.3197 0.3866 0.2450 0.044 Uiso 1 1 calc GR . . . .
H7B H 0.2676 0.4986 0.1837 0.044 Uiso 1 1 calc GR . . . .
H7C H 0.2143 0.4816 0.2799 0.044 Uiso 1 1 calc GR . . . .
C21 C 0.8109(3) 0.5753(2) 0.3716(2) 0.0276(7) Uani 1 1 d . . . . .
H21 H 0.7658 0.5236 0.4089 0.033 Uiso 1 1 calc R . . . .
C22 C 0.9383(3) 0.6341(3) 0.3987(2) 0.0354(8) Uani 1 1 d . . . . .
H22 H 0.9952 0.6324 0.4571 0.042 Uiso 1 1 calc R . . . .
C23 C 0.9680(3) 0.6981(2) 0.3221(2) 0.0333(8) Uani 1 1 d . . . . .
H23 H 1.0497 0.7471 0.3191 0.040 Uiso 1 1 calc R . . . .
C24 C 0.8567(3) 0.6761(2) 0.2528(2) 0.0232(6) Uani 1 1 d . . . . .
C25 C 0.8368(3) 0.7057(2) 0.1545(2) 0.0274(7) Uani 1 1 d . . . . .
H25A H 0.7595 0.7655 0.1405 0.033 Uiso 1 1 calc R . . . .
H25B H 0.9278 0.7382 0.1382 0.033 Uiso 1 1 calc R . . . .
C26 C 0.9168(3) 0.5109(2) 0.1158(2) 0.0318(7) Uani 1 1 d . . . . .
H26A H 0.8896 0.4404 0.0794 0.048 Uiso 1 1 calc GR . . . .
H26B H 0.9372 0.4894 0.1800 0.048 Uiso 1 1 calc GR . . . .
H26C H 1.0036 0.5461 0.0971 0.048 Uiso 1 1 calc GR . . . .
C27 C 0.7630(4) 0.6226(3) 0.0041(2) 0.0343(7) Uani 1 1 d . . . . .
H27A H 0.8522 0.6454 -0.0186 0.051 Uiso 1 1 calc GR . . . .
H27B H 0.6928 0.6871 -0.0057 0.051 Uiso 1 1 calc GR . . . .
H27C H 0.7220 0.5525 -0.0283 0.051 Uiso 1 1 calc GR . . . .


_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 N2 2.516(2) . ?
Sn1 N3 2.165(2) . ?
Sn1 N4 2.528(2) . ?
Sn1 N11 2.179(2) . ?
N2 C5 1.486(3) . ?
N2 C6 1.477(3) . ?
N2 C7 1.484(3) . ?
N3 C21 1.374(3) . ?
N3 C24 1.378(3) . ?
N4 C25 1.486(3) . ?
N4 C26 1.482(3) . ?
N4 C27 1.473(4) . ?
N11 C1 1.382(3) . ?
N11 C4 1.377(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.373(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.417(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(4) . ?
C4 C5 1.490(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.371(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.418(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(4) . ?
C24 C25 1.489(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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 N4 147.21(7) . . ?
N3 Sn1 N2 86.71(8) . . ?
N3 Sn1 N4 72.16(8) . . ?
N3 Sn1 N11 97.44(8) . . ?
N11 Sn1 N2 72.14(8) . . ?
N11 Sn1 N4 85.74(8) . . ?
C5 N2 Sn1 103.45(16) . . ?
C6 N2 Sn1 120.42(17) . . ?
C6 N2 C5 110.3(2) . . ?
C6 N2 C7 108.1(2) . . ?
C7 N2 Sn1 103.01(16) . . ?
C7 N2 C5 111.2(2) . . ?
C21 N3 Sn1 130.14(18) . . ?
C21 N3 C24 106.6(2) . . ?
C24 N3 Sn1 119.30(18) . . ?
C25 N4 Sn1 102.85(16) . . ?
C26 N4 Sn1 103.63(16) . . ?
C26 N4 C25 110.3(2) . . ?
C27 N4 Sn1 120.62(18) . . ?
C27 N4 C25 110.8(2) . . ?
C27 N4 C26 108.2(2) . . ?
C1 N11 Sn1 129.93(18) . . ?
C4 N11 Sn1 118.97(17) . . ?
C4 N11 C1 106.1(2) . . ?
N11 C1 H1 125.0 . . ?
C2 C1 N11 110.1(3) . . ?
C2 C1 H1 125.0 . . ?
C1 C2 H2 126.5 . . ?
C1 C2 C3 107.0(2) . . ?
C3 C2 H2 126.5 . . ?
C2 C3 H3 126.8 . . ?
C4 C3 C2 106.3(3) . . ?
C4 C3 H3 126.8 . . ?
N11 C4 C5 117.8(2) . . ?
C3 C4 N11 110.5(2) . . ?
C3 C4 C5 131.1(3) . . ?
N2 C5 C4 108.1(2) . . ?
N2 C5 H5A 110.1 . . ?
N2 C5 H5B 110.1 . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C21 H21 124.8 . . ?
C22 C21 N3 110.4(3) . . ?
C22 C21 H21 124.8 . . ?
C21 C22 H22 126.9 . . ?
C21 C22 C23 106.2(3) . . ?
C23 C22 H22 126.9 . . ?
C22 C23 H23 126.4 . . ?
C24 C23 C22 107.2(3) . . ?
C24 C23 H23 126.4 . . ?
N3 C24 C25 118.0(2) . . ?
C23 C24 N3 109.6(3) . . ?
C23 C24 C25 131.9(3) . . ?
N4 C25 C24 108.5(2) . . ?
N4 C25 H25A 110.0 . . ?
N4 C25 H25B 110.0 . . ?
C24 C25 H25A 110.0 . . ?
C24 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 N2 C5 C4 45.5(2) . . . . ?
Sn1 N3 C21 C22 158.7(2) . . . . ?
Sn1 N3 C24 C23 -161.19(18) . . . . ?
Sn1 N3 C24 C25 11.8(3) . . . . ?
Sn1 N4 C25 C24 45.1(2) . . . . ?
Sn1 N11 C1 C2 155.56(18) . . . . ?
Sn1 N11 C4 C3 -158.32(17) . . . . ?
Sn1 N11 C4 C5 14.0(3) . . . . ?
N3 C21 C22 C23 -1.6(3) . . . . ?
N3 C24 C25 N4 -42.3(3) . . . . ?
N11 C1 C2 C3 -1.6(3) . . . . ?
N11 C4 C5 N2 -43.6(3) . . . . ?
C1 N11 C4 C3 -0.9(3) . . . . ?
C1 N11 C4 C5 171.5(2) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C2 C3 C4 N11 0.0(3) . . . . ?
C2 C3 C4 C5 -171.1(3) . . . . ?
C3 C4 C5 N2 126.9(3) . . . . ?
C4 N11 C1 C2 1.5(3) . . . . ?
C6 N2 C5 C4 175.5(2) . . . . ?
C7 N2 C5 C4 -64.5(3) . . . . ?
C21 N3 C24 C23 -1.4(3) . . . . ?
C21 N3 C24 C25 171.6(2) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C22 C23 C24 N3 0.4(3) . . . . ?
C22 C23 C24 C25 -171.2(3) . . . . ?
C23 C24 C25 N4 128.8(3) . . . . ?
C24 N3 C21 C22 1.9(3) . . . . ?
C26 N4 C25 C24 -64.9(3) . . . . ?
C27 N4 C25 C24 175.3(2) . . . . ?

_olex2_date_sample_data_collection 2015-12-01
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.146
_oxdiff_exptl_absorpt_empirical_full_min 0.874
_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_s16alj19
_database_code_depnum_ccdc_archive 'CCDC 1820594'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H26 N4 Sn'
_chemical_formula_sum            'C18 H26 N4 Sn'
_chemical_formula_weight         417.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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                   12.1057(3)
_cell_length_b                   9.7711(2)
_cell_length_c                   16.0995(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.487(2)
_cell_angle_gamma                90
_cell_volume                     1895.62(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6229
_cell_measurement_theta_min      4.3950
_cell_measurement_theta_max      72.8460

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    10.746
_shelx_estimated_absorpt_T_min   0.103
_shelx_estimated_absorpt_T_max   0.692
_exptl_absorpt_correction_T_min  0.17713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.429
_oxdiff_exptl_absorpt_empirical_full_max 5.278
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            12882
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.375
_diffrn_reflns_theta_max         73.438
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3772
_reflns_number_gt                3460
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          
;
All ligand atoms, with the exception of N3 and N1, 
exhibited 67:33 disorder via a pseudo mirror plane 
containing the three non-affected atoms. 
Distance-similarity restraints were included 
(for chemically equivalent bonds in both 
the major/minor components) in addition 
to ADP restraints, to assist convergence.  
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4A-C26A \\sim N2-C6 \\sim N4-C26 \\sim N2A-C9A
 with sigma of 0.005
 Sn1-N4A \\sim Sn1-N2 \\sim Sn1-N4 \\sim Sn1-N2A
 with sigma of 0.005
 N3-C21 \\sim N3-C24A \\sim N3-C24 \\sim N3-C21A \\sim N1-C1 \\sim N1-C4A \\sim
N1-C1A \\sim N1-C4
 with sigma of 0.005
 C23A-C21A \\sim C24A-C22A
 with sigma of 0.005
 C2A-C1A \\sim C4-C3 \\sim C4A-C3A \\sim C2-C1 \\sim C22A-C21A \\sim C24-C23
\\sim C24A-C23A \\sim C22-C21
 with sigma of 0.005
 C3-C2 \\sim C3A-C2A
 with sigma of 0.005
 C4-C3 \\sim C2A-C1A \\sim C2-C1 \\sim C4A-C3A
 with sigma of 0.005
 C2A-C4A \\sim C1A-C3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C4) = Uanis(C1A)
Uanis(C4A) = Uanis(C1)
Uanis(C24A) = Uanis(C21)
Uanis(C21A) = Uanis(C24)
Uanis(C9A) = Uanis(C26)
Uanis(C26) = Uanis(C26A)
Uanis(C3A) = Uanis(C2)
Uanis(C2A) = Uanis(C3)
Uanis(C22A) = Uanis(C23)
Uanis(C22) = Uanis(C23A)
4. Others
 Fixed Sof: N4A(0.33) C21A(0.33) H21A(0.33) C22A(0.33) H22A(0.33) C23A(0.33)
 H23A(0.33) C24A(0.33) C25A(0.33) H25A(0.33) C26A(0.33) C27A(0.33) H27A(0.33)
 H27B(0.33) H27C(0.33) C28A(0.33) H28A(0.33) H28B(0.33) H28C(0.33) C29A(0.33)
 H29A(0.33) H29B(0.33) H29C(0.33) N4(0.67) N2(0.67) N2A(0.33) C24(0.67)
 C3A(0.33) H3A(0.33) C7A(0.33) H7AA(0.33) H7AB(0.33) H7AC(0.33) C28(0.67)
 H28D(0.67) H28E(0.67) H28F(0.67) C26(0.67) C1(0.67) H1(0.67) C1A(0.33)
 H1A(0.33) C2(0.67) H2(0.67) C5A(0.33) H5A(0.33) C3(0.67) H3(0.67) C9A(0.33)
 C4(0.67) C25(0.67) H25(0.67) C5(0.67) H5(0.67) C27(0.67) H27D(0.67) H27E(0.67)
 H27F(0.67) C6(0.67) C29(0.67) H29D(0.67) H29E(0.67) H29F(0.67) C7(0.67)
 H7A(0.67) H7B(0.67) H7C(0.67) C2A(0.33) H2A(0.33) C8(0.67) H8A(0.67) H8B(0.67)
 H8C(0.67) C4A(0.33) C9(0.67) H9A(0.67) H9B(0.67) H9C(0.67) C6A(0.33)
 H6AA(0.33) H6AB(0.33) H6AC(0.33) C21(0.67) H21(0.67) C8A(0.33) H8AA(0.33)
 H8AB(0.33) H8AC(0.33) C22(0.67) H22(0.67) C23(0.67) H23(0.67)
5.a Aromatic/amide H refined with riding coordinates:
 C21A(H21A), C22A(H22A), C23A(H23A), C25A(H25A), C3A(H3A), C1(H1), C1A(H1A),
 C2(H2), C5A(H5A), C3(H3), C25(H25), C5(H5), C2A(H2A), C21(H21), C22(H22),
 C23(H23)
5.b Idealised Me refined as rotating group:
 C27A(H27A,H27B,H27C), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C7A(H7AA,
 H7AB,H7AC), C28(H28D,H28E,H28F), C27(H27D,H27E,H27F), C29(H29D,H29E,H29F),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C6A(H6AA,H6AB,H6AC),
 C8A(H8AA,H8AB,H8AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0912P)²+1.0821P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3772
_refine_ls_number_parameters     340
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1453
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_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 0.94815(2) 0.28963(3) 0.14178(2) 0.04144(16) Uani 1 1 d D . . . .
N1 N 0.9835(3) 0.3248(4) 0.2757(2) 0.0441(9) Uani 1 1 d D . . . .
N3 N 1.0017(3) 0.4973(4) 0.1211(2) 0.0462(9) Uani 1 1 d D . . . .
N2 N 0.7833(4) 0.3845(6) 0.1995(4) 0.0465(13) Uani 0.67 1 d D . P A 1
N4 N 1.1483(4) 0.2793(6) 0.1333(4) 0.0428(13) Uani 0.67 1 d D . P A 1
C1 C 1.079(2) 0.292(7) 0.3233(16) 0.053(2) Uani 0.67 1 d D . P A 1
H1 H 1.145972 0.260045 0.304781 0.064 Uiso 0.67 1 calc R U P A 1
C2 C 1.0558(18) 0.317(3) 0.4055(16) 0.069(4) Uani 0.67 1 d D . P A 1
H2 H 1.105547 0.301142 0.453902 0.083 Uiso 0.67 1 calc R U P A 1
C3 C 0.950(2) 0.367(2) 0.4049(11) 0.064(3) Uani 0.67 1 d D . P A 1
H3 H 0.912834 0.388649 0.452562 0.076 Uiso 0.67 1 calc R U P A 1
C4 C 0.9065(14) 0.3798(19) 0.3217(9) 0.045(3) Uani 0.67 1 d D . P A 1
C5 C 0.7983(7) 0.3988(8) 0.2801(5) 0.0499(17) Uani 0.67 1 d . . P A 1
H5 H 0.737764 0.421675 0.310870 0.060 Uiso 0.67 1 calc R U P A 1
C6 C 0.6680(8) 0.398(3) 0.1535(18) 0.052(3) Uani 0.67 1 d D . P A 1
C7 C 0.6346(12) 0.2412(12) 0.1387(8) 0.053(3) Uani 0.67 1 d . . P A 1
H7A H 0.696983 0.191442 0.118463 0.079 Uiso 0.67 1 calc R U P A 1
H7B H 0.570035 0.235251 0.097278 0.079 Uiso 0.67 1 calc R U P A 1
H7C H 0.616291 0.200802 0.191406 0.079 Uiso 0.67 1 calc R U P A 1
C8 C 0.6086(17) 0.479(2) 0.2137(17) 0.094(6) Uani 0.67 1 d . . P A 1
H8A H 0.625305 0.442222 0.270027 0.141 Uiso 0.67 1 calc R U P A 1
H8B H 0.528471 0.474650 0.197947 0.141 Uiso 0.67 1 calc R U P A 1
H8C H 0.633019 0.574954 0.212633 0.141 Uiso 0.67 1 calc R U P A 1
C9 C 0.6770(9) 0.4669(12) 0.0746(6) 0.073(3) Uani 0.67 1 d . . P A 1
H9A H 0.692371 0.564245 0.084883 0.109 Uiso 0.67 1 calc R U P A 1
H9B H 0.607135 0.457079 0.039001 0.109 Uiso 0.67 1 calc R U P A 1
H9C H 0.737535 0.426175 0.046704 0.109 Uiso 0.67 1 calc R U P A 1
C21 C 0.9474(15) 0.6186(11) 0.117(4) 0.0482(16) Uani 0.67 1 d D . P A 1
H21 H 0.872158 0.634439 0.126379 0.058 Uiso 0.67 1 calc R U P A 1
C22 C 1.0251(8) 0.7158(10) 0.0965(8) 0.054(3) Uani 0.67 1 d D . P A 1
H22 H 1.011761 0.810901 0.088490 0.065 Uiso 0.67 1 calc R U P A 1
C23 C 1.1236(8) 0.6501(9) 0.0900(7) 0.059(3) Uani 0.67 1 d D . P A 1
H23 H 1.190835 0.692264 0.077745 0.071 Uiso 0.67 1 calc R U P A 1
C24 C 1.1088(5) 0.5105(9) 0.1043(9) 0.053(2) Uani 0.67 1 d D . P A 1
C25 C 1.1787(6) 0.3962(9) 0.1089(5) 0.0488(17) Uani 0.67 1 d . . P A 1
H25 H 1.251853 0.406130 0.093000 0.059 Uiso 0.67 1 calc R U P A 1
C26 C 1.224(3) 0.155(3) 0.1358(17) 0.048(3) Uani 0.67 1 d D . P A 1
C27 C 1.1988(10) 0.0983(12) 0.0410(6) 0.074(3) Uani 0.67 1 d . . P A 1
H27D H 1.118468 0.094935 0.026056 0.111 Uiso 0.67 1 calc R U P A 1
H27E H 1.230052 0.006261 0.037095 0.111 Uiso 0.67 1 calc R U P A 1
H27F H 1.232879 0.159726 0.002640 0.111 Uiso 0.67 1 calc R U P A 1
C28 C 1.3368(13) 0.1908(14) 0.1576(14) 0.090(6) Uani 0.67 1 d . . P A 1
H28D H 1.360547 0.256317 0.116833 0.135 Uiso 0.67 1 calc R U P A 1
H28E H 1.383111 0.108497 0.157787 0.135 Uiso 0.67 1 calc R U P A 1
H28F H 1.344460 0.232343 0.213269 0.135 Uiso 0.67 1 calc R U P A 1
C29 C 1.1771(7) 0.0500(9) 0.1894(6) 0.060(2) Uani 0.67 1 d . . P A 1
H29D H 1.185615 0.080842 0.247598 0.090 Uiso 0.67 1 calc R U P A 1
H29E H 1.216754 -0.036673 0.184639 0.090 Uiso 0.67 1 calc R U P A 1
H29F H 1.098208 0.036753 0.171422 0.090 Uiso 0.67 1 calc R U P A 1
N2A N 1.1434(5) 0.2384(13) 0.1871(8) 0.043(3) Uani 0.33 1 d D . P A 2
N4A N 0.7918(7) 0.4486(11) 0.1483(8) 0.046(3) Uani 0.33 1 d D . P A 2
C1A C 0.914(3) 0.357(5) 0.334(2) 0.045(3) Uani 0.33 1 d D . P A 2
H1A H 0.835492 0.360394 0.321084 0.054 Uiso 0.33 1 calc R U P A 2
C2A C 0.965(5) 0.386(6) 0.413(3) 0.064(3) Uani 0.33 1 d D . P A 2
H2A H 0.933378 0.429027 0.458462 0.076 Uiso 0.33 1 calc R U P A 2
C3A C 1.071(4) 0.338(8) 0.411(3) 0.069(4) Uani 0.33 1 d D . P A 2
H3A H 1.127989 0.332686 0.455916 0.083 Uiso 0.33 1 calc R U P A 2
C4A C 1.075(5) 0.297(14) 0.328(3) 0.053(2) Uani 0.33 1 d D . P A 2
C5A C 1.1577(13) 0.2304(15) 0.2672(10) 0.043(3) Uani 0.33 1 d . . P A 2
H5A H 1.220731 0.182169 0.291606 0.051 Uiso 0.33 1 calc R U P A 2
C6A C 1.1793(16) 0.046(2) 0.0983(18) 0.080(7) Uani 0.33 1 d . . P A 2
H6D H 1.181043 -0.018652 0.145104 0.120 Uiso 0.33 1 calc R U P A 2
H6E H 1.227747 0.012353 0.057331 0.120 Uiso 0.33 1 calc R U P A 2
H6F H 1.103149 0.053584 0.071978 0.120 Uiso 0.33 1 calc R U P A 2
C7A C 1.261(2) 0.276(3) 0.0715(15) 0.080(8) Uani 0.33 1 d . . P A 2
H7D H 1.199879 0.324726 0.040037 0.120 Uiso 0.33 1 calc R U P A 2
H7E H 1.307132 0.231439 0.032551 0.120 Uiso 0.33 1 calc R U P A 2
H7F H 1.306417 0.341378 0.106177 0.120 Uiso 0.33 1 calc R U P A 2
C8A C 1.3430(19) 0.135(2) 0.1807(18) 0.060(6) Uani 0.33 1 d . . P A 2
H8D H 1.369407 0.217039 0.211859 0.090 Uiso 0.33 1 calc R U P A 2
H8E H 1.396234 0.110276 0.141130 0.090 Uiso 0.33 1 calc R U P A 2
H8F H 1.335534 0.059573 0.219649 0.090 Uiso 0.33 1 calc R U P A 2
C9A C 1.215(7) 0.169(7) 0.127(4) 0.048(3) Uani 0.33 1 d D . P A 2
C21A C 1.0956(11) 0.5627(17) 0.104(2) 0.053(2) Uani 0.33 1 d D . P A 2
H21A H 1.163589 0.515358 0.100395 0.064 Uiso 0.33 1 calc R U P A 2
C22A C 1.086(2) 0.7039(16) 0.0904(18) 0.059(3) Uani 0.33 1 d D . P A 2
H22A H 1.142018 0.765277 0.075374 0.071 Uiso 0.33 1 calc R U P A 2
C23A C 0.9790(19) 0.7337(16) 0.104(2) 0.054(3) Uani 0.33 1 d D . P A 2
H23A H 0.943917 0.820742 0.102476 0.065 Uiso 0.33 1 calc R U P A 2
C24A C 0.933(3) 0.607(2) 0.121(8) 0.0482(16) Uani 0.33 1 d D . P A 2
C25A C 0.8186(11) 0.5745(13) 0.1346(9) 0.040(3) Uani 0.33 1 d . . P A 2
H25A H 0.764309 0.644840 0.133390 0.048 Uiso 0.33 1 calc R U P A 2
C26A C 0.6742(13) 0.400(7) 0.157(4) 0.048(3) Uani 0.33 1 d D . P A 2
C27A C 0.575(2) 0.451(4) 0.210(3) 0.058(8) Uani 0.33 1 d . . P A 2
H27A H 0.561211 0.381695 0.251832 0.087 Uiso 0.33 1 calc R U P A 2
H27B H 0.507670 0.464635 0.172213 0.087 Uiso 0.33 1 calc R U P A 2
H27C H 0.596273 0.537362 0.238036 0.087 Uiso 0.33 1 calc R U P A 2
C28A C 0.6033(16) 0.452(2) 0.0694(13) 0.067(5) Uani 0.33 1 d . . P A 2
H28A H 0.596829 0.551676 0.069737 0.100 Uiso 0.33 1 calc R U P A 2
H28B H 0.529044 0.410835 0.064961 0.100 Uiso 0.33 1 calc R U P A 2
H28C H 0.642244 0.423106 0.021656 0.100 Uiso 0.33 1 calc R U P A 2
C29A C 0.662(3) 0.267(3) 0.1660(19) 0.068(8) Uani 0.33 1 d . . P A 2
H29A H 0.675093 0.221463 0.113711 0.102 Uiso 0.33 1 calc R U P A 2
H29B H 0.586652 0.247788 0.179765 0.102 Uiso 0.33 1 calc R U P A 2
H29C H 0.715720 0.234175 0.210955 0.102 Uiso 0.33 1 calc R U P A 2


_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 N3 2.165(4) . ?
Sn1 N1 2.185(4) . ?
Sn1 N4 2.442(5) . ?
Sn1 N2A 2.457(6) . ?
Sn1 N4A 2.458(5) . ?
Sn1 N2 2.462(5) . ?
N1 C1A 1.356(5) . ?
N1 C4 1.356(5) . ?
N1 C4A 1.356(5) . ?
N1 C1 1.357(5) . ?
N3 C21 1.354(5) . ?
N3 C24 1.355(5) . ?
N3 C24A 1.356(5) . ?
N3 C21A 1.357(5) . ?
N2 C5 1.300(10) . ?
N2 C6 1.521(12) . ?
N4 C25 1.273(10) . ?
N4 C26 1.521(12) . ?
C1 C2 1.398(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.370(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.43(2) . ?
C5 H5 0.9500 . ?
C6 C9 1.45(3) . ?
C6 C8 1.49(4) . ?
C6 C7 1.59(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C21 C22 1.398(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.367(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(11) . ?
C25 H25 0.9500 . ?
C26 C28 1.42(5) . ?
C26 C29 1.48(3) . ?
C26 C27 1.62(3) . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
N2A C5A 1.287(19) . ?
N2A C9A 1.521(13) . ?
N4A C25A 1.296(18) . ?
N4A C26A 1.521(13) . ?
C1A C2A 1.398(7) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.370(11) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.398(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.61(7) . ?
C5A H5A 0.9500 . ?
C6A C9A 1.35(10) . ?
C6A H6D 0.9800 . ?
C6A H6E 0.9800 . ?
C6A H6F 0.9800 . ?
C7A C9A 1.51(8) . ?
C7A H7D 0.9800 . ?
C7A H7E 0.9800 . ?
C7A H7F 0.9800 . ?
C8A C9A 1.74(9) . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C21A C22A 1.399(7) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.37(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.399(7) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.45(2) . ?
C25A H25A 0.9500 . ?
C26A C29A 1.31(6) . ?
C26A C27A 1.61(7) . ?
C26A C28A 1.66(4) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 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
N3 Sn1 N1 88.33(15) . . ?
N3 Sn1 N4 73.54(17) . . ?
N1 Sn1 N4 87.67(19) . . ?
N3 Sn1 N2A 86.7(3) . . ?
N1 Sn1 N2A 69.3(3) . . ?
N3 Sn1 N4A 70.0(3) . . ?
N1 Sn1 N4A 86.4(3) . . ?
N2A Sn1 N4A 147.0(4) . . ?
N3 Sn1 N2 88.31(17) . . ?
N1 Sn1 N2 69.99(18) . . ?
N4 Sn1 N2 151.8(2) . . ?
C1A N1 C4A 98(4) . . ?
C4 N1 C1 111.9(17) . . ?
C1A N1 Sn1 130(2) . . ?
C4 N1 Sn1 121.4(8) . . ?
C4A N1 Sn1 131(3) . . ?
C1 N1 Sn1 126.6(14) . . ?
C21 N3 C24 112.1(6) . . ?
C24A N3 C21A 99.0(13) . . ?
C21 N3 Sn1 132.6(5) . . ?
C24 N3 Sn1 115.2(4) . . ?
C24A N3 Sn1 123.0(9) . . ?
C21A N3 Sn1 137.9(8) . . ?
C5 N2 C6 120.7(13) . . ?
C5 N2 Sn1 112.1(5) . . ?
C6 N2 Sn1 125.9(13) . . ?
C25 N4 C26 122.4(16) . . ?
C25 N4 Sn1 107.3(5) . . ?
C26 N4 Sn1 128.9(18) . . ?
N1 C1 C2 105.2(15) . . ?
N1 C1 H1 127.4 . . ?
C2 C1 H1 127.4 . . ?
C3 C2 C1 108.8(11) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
C2 C3 C4 107.8(10) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
N1 C4 C3 105.8(13) . . ?
N1 C4 C5 116.3(13) . . ?
C3 C4 C5 135.0(12) . . ?
N2 C5 C4 119.3(7) . . ?
N2 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C9 C6 C8 114(2) . . ?
C9 C6 N2 108.9(11) . . ?
C8 C6 N2 102(2) . . ?
C9 C6 C7 111(2) . . ?
C8 C6 C7 118.6(15) . . ?
N2 C6 C7 101.5(17) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C21 C22 105.8(8) . . ?
N3 C21 H21 127.1 . . ?
C22 C21 H21 127.1 . . ?
C23 C22 C21 108.1(8) . . ?
C23 C22 H22 126.0 . . ?
C21 C22 H22 126.0 . . ?
C22 C23 C24 108.6(7) . . ?
C22 C23 H23 125.7 . . ?
C24 C23 H23 125.7 . . ?
N3 C24 C23 105.4(7) . . ?
N3 C24 C25 119.9(6) . . ?
C23 C24 C25 134.5(7) . . ?
N4 C25 C24 122.7(6) . . ?
N4 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C28 C26 C29 116(2) . . ?
C28 C26 N4 112(3) . . ?
C29 C26 N4 107.8(16) . . ?
C28 C26 C27 113.8(16) . . ?
C29 C26 C27 105(3) . . ?
N4 C26 C27 101.0(19) . . ?
C26 C27 H27D 109.5 . . ?
C26 C27 H27E 109.5 . . ?
H27D C27 H27E 109.5 . . ?
C26 C27 H27F 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C26 C28 H28D 109.5 . . ?
C26 C28 H28E 109.5 . . ?
H28D C28 H28E 109.5 . . ?
C26 C28 H28F 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C26 C29 H29D 109.5 . . ?
C26 C29 H29E 109.5 . . ?
H29D C29 H29E 109.5 . . ?
C26 C29 H29F 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C5A N2A C9A 126(3) . . ?
C5A N2A Sn1 110.1(9) . . ?
C9A N2A Sn1 119(4) . . ?
C25A N4A C26A 124(2) . . ?
C25A N4A Sn1 112.7(8) . . ?
C26A N4A Sn1 123(3) . . ?
N1 C1A C2A 115(3) . . ?
N1 C1A H1A 122.3 . . ?
C2A C1A H1A 122.3 . . ?
C3A C2A C1A 104.0(14) . . ?
C3A C2A H2A 128.0 . . ?
C1A C2A H2A 128.0 . . ?
C2A C3A C4A 103.9(14) . . ?
C2A C3A H3A 128.0 . . ?
C4A C3A H3A 128.0 . . ?
N1 C4A C3A 116(3) . . ?
N1 C4A C5A 102(3) . . ?
C3A C4A C5A 141(2) . . ?
N2A C5A C4A 123.9(18) . . ?
N2A C5A H5A 118.1 . . ?
C4A C5A H5A 118.1 . . ?
C9A C6A H6D 109.5 . . ?
C9A C6A H6E 109.5 . . ?
H6D C6A H6E 109.5 . . ?
C9A C6A H6F 109.5 . . ?
H6D C6A H6F 109.5 . . ?
H6E C6A H6F 109.5 . . ?
C9A C7A H7D 109.5 . . ?
C9A C7A H7E 109.5 . . ?
H7D C7A H7E 109.5 . . ?
C9A C7A H7F 109.5 . . ?
H7D C7A H7F 109.5 . . ?
H7E C7A H7F 109.5 . . ?
C9A C8A H8D 109.5 . . ?
C9A C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C9A C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
C6A C9A C7A 123(4) . . ?
C6A C9A N2A 116(6) . . ?
C7A C9A N2A 110(4) . . ?
C6A C9A C8A 104(3) . . ?
C7A C9A C8A 94(5) . . ?
N2A C9A C8A 107(5) . . ?
N3 C21A C22A 116.1(12) . . ?
N3 C21A H21A 121.9 . . ?
C22A C21A H21A 121.9 . . ?
C23A C22A C21A 104.3(8) . . ?
C23A C22A H22A 127.8 . . ?
C21A C22A H22A 127.8 . . ?
C22A C23A C24A 104.2(8) . . ?
C22A C23A H23A 127.9 . . ?
C24A C23A H23A 127.9 . . ?
N3 C24A C23A 116.2(12) . . ?
N3 C24A C25A 115.0(13) . . ?
C23A C24A C25A 128.6(11) . . ?
N4A C25A C24A 119.1(11) . . ?
N4A C25A H25A 120.4 . . ?
C24A C25A H25A 120.4 . . ?
C29A C26A N4A 116(4) . . ?
C29A C26A C27A 99(3) . . ?
N4A C26A C27A 135(5) . . ?
C29A C26A C28A 110(4) . . ?
N4A C26A C28A 104(2) . . ?
C27A C26A C28A 90(2) . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26A C29A H29A 109.5 . . ?
C26A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C26A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 6(5) . . . . ?
Sn1 N1 C1 C2 -172.0(19) . . . . ?
N1 C1 C2 C3 -2(5) . . . . ?
C1 C2 C3 C4 -2(4) . . . . ?
C1 N1 C4 C3 -7(4) . . . . ?
Sn1 N1 C4 C3 170.6(11) . . . . ?
C1 N1 C4 C5 -171(3) . . . . ?
Sn1 N1 C4 C5 6.8(18) . . . . ?
C2 C3 C4 N1 6(2) . . . . ?
C2 C3 C4 C5 165(2) . . . . ?
C6 N2 C5 C4 177.2(17) . . . . ?
Sn1 N2 C5 C4 9.2(12) . . . . ?
N1 C4 C5 N2 -11.0(19) . . . . ?
C3 C4 C5 N2 -169(2) . . . . ?
C5 N2 C6 C9 142.2(16) . . . . ?
Sn1 N2 C6 C9 -52(3) . . . . ?
C5 N2 C6 C8 22(2) . . . . ?
Sn1 N2 C6 C8 -171.9(11) . . . . ?
C5 N2 C6 C7 -100.9(18) . . . . ?
Sn1 N2 C6 C7 65.3(17) . . . . ?
C24 N3 C21 C22 0(4) . . . . ?
Sn1 N3 C21 C22 -176.0(11) . . . . ?
N3 C21 C22 C23 -1(4) . . . . ?
C21 C22 C23 C24 1(3) . . . . ?
C21 N3 C24 C23 1(3) . . . . ?
Sn1 N3 C24 C23 177.6(7) . . . . ?
C21 N3 C24 C25 177(3) . . . . ?
Sn1 N3 C24 C25 -5.8(14) . . . . ?
C22 C23 C24 N3 -1.5(14) . . . . ?
C22 C23 C24 C25 -177.2(14) . . . . ?
C26 N4 C25 C24 178.2(19) . . . . ?
Sn1 N4 C25 C24 10.5(11) . . . . ?
N3 C24 C25 N4 -4.4(17) . . . . ?
C23 C24 C25 N4 170.9(13) . . . . ?
C25 N4 C26 C28 35(2) . . . . ?
Sn1 N4 C26 C28 -160.0(13) . . . . ?
C25 N4 C26 C29 163.5(16) . . . . ?
Sn1 N4 C26 C29 -32(3) . . . . ?
C25 N4 C26 C27 -86(3) . . . . ?
Sn1 N4 C26 C27 78.7(17) . . . . ?
C4A N1 C1A C2A 16(8) . . . . ?
Sn1 N1 C1A C2A -174(3) . . . . ?
N1 C1A C2A C3A -15(6) . . . . ?
C1A C2A C3A C4A 6(8) . . . . ?
C1A N1 C4A C3A -12(11) . . . . ?
Sn1 N1 C4A C3A 178(5) . . . . ?
C1A N1 C4A C5A 170(6) . . . . ?
Sn1 N1 C4A C5A 0(12) . . . . ?
C2A C3A C4A N1 5(12) . . . . ?
C2A C3A C4A C5A -179(15) . . . . ?
C9A N2A C5A C4A -176(8) . . . . ?
Sn1 N2A C5A C4A -21(6) . . . . ?
N1 C4A C5A N2A 15(11) . . . . ?
C3A C4A C5A N2A -161(13) . . . . ?
C5A N2A C9A C6A 93(6) . . . . ?
Sn1 N2A C9A C6A -60(5) . . . . ?
C5A N2A C9A C7A -123(4) . . . . ?
Sn1 N2A C9A C7A 84(7) . . . . ?
C5A N2A C9A C8A -22(7) . . . . ?
Sn1 N2A C9A C8A -175(2) . . . . ?
C24A N3 C21A C22A -2(6) . . . . ?
Sn1 N3 C21A C22A 176.0(16) . . . . ?
N3 C21A C22A C23A 3(4) . . . . ?
C21A C22A C23A C24A -2(6) . . . . ?
C21A N3 C24A C23A 0(10) . . . . ?
Sn1 N3 C24A C23A -178(5) . . . . ?
C21A N3 C24A C25A 177(7) . . . . ?
Sn1 N3 C24A C25A -1(12) . . . . ?
C22A C23A C24A N3 1(10) . . . . ?
C22A C23A C24A C25A -175(9) . . . . ?
C26A N4A C25A C24A -176(7) . . . . ?
Sn1 N4A C25A C24A -2(6) . . . . ?
N3 C24A C25A N4A 2(11) . . . . ?
C23A C24A C25A N4A 179(8) . . . . ?
C25A N4A C26A C29A 176(3) . . . . ?
Sn1 N4A C26A C29A 3(6) . . . . ?
C25A N4A C26A C27A -48(5) . . . . ?
Sn1 N4A C26A C27A 139(4) . . . . ?
C25A N4A C26A C28A 56(5) . . . . ?
Sn1 N4A C26A C28A -117(3) . . . . ?

_refine_diff_density_max         1.728
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.122


_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_s17alj26
_database_code_depnum_ccdc_archive 'CCDC 1820596'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H18 N4 Sn'
_chemical_formula_sum            'C14 H18 N4 Sn'
_chemical_formula_weight         361.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   8.5561(3)
_cell_length_b                   8.8998(3)
_cell_length_c                   10.0193(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.866(3)
_cell_angle_gamma                90
_cell_volume                     761.21(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4251
_cell_measurement_theta_min      4.4010
_cell_measurement_theta_max      72.8200

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    13.285
_shelx_estimated_absorpt_T_min   0.100
_shelx_estimated_absorpt_T_max   0.691
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -6 -1 0.1463
1 0 6 0.0231
-1 0 7 0.0153
1 1 -6 0.0152
0 -6 1 0.1443
3 5 0 0.1471
6 0 -1 0.0722
-6 0 1 0.0722
1 0 -7 0.0134
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0100 -5.9931 -0.9735 -0.0436 0.0245 1.0474
1.0012 0.0174 5.9946 0.9033 -0.2894 -0.0942
-0.9964 0.0201 6.9949 1.0737 0.0522 -0.1138
0.9984 0.9811 -6.0000 -0.9397 -0.0715 -0.0741
-0.0093 -5.9874 1.0249 0.2606 -0.0120 1.0153
3.0050 4.9921 -0.0230 -0.1180 -0.5451 -0.8540
5.9935 -0.0024 -1.0024 -0.2072 -1.0615 0.0269
-5.9935 0.0024 1.0024 0.2072 1.0615 -0.0269
0.9964 -0.0201 -6.9949 -1.0737 -0.0522 0.1138
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.652
_oxdiff_exptl_absorpt_empirical_full_max 2.194
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            5956
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.423
_diffrn_reflns_theta_max         73.010
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.749
_diffrn_reflns_point_group_measured_fraction_full 0.762
_reflns_number_total             2288
_reflns_number_gt                2260
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.412
_reflns_Friedel_fraction_max     0.469
_reflns_Friedel_fraction_full    0.488

_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0700P)²+0.2157P] 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_abs_structure_details 
;
 Flack x determined using 644 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2288
_refine_ls_number_parameters     174
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_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 0.20381(3) 0.25868(10) 0.22058(3) 0.03030(15) Uani 1 1 d . . . . .
N1 N -0.0319(6) 0.3487(6) 0.2220(6) 0.0365(12) Uani 1 1 d . . . . .
N2 N 0.1949(8) 0.5149(9) 0.1257(7) 0.0476(16) Uani 1 1 d . . . . .
N3 N 0.2899(6) 0.3629(7) 0.4067(5) 0.0339(11) Uani 1 1 d . . . . .
N4 N 0.1280(9) 0.1050(8) 0.3990(7) 0.0500(15) Uani 1 1 d . . . . .
C1 C -0.1670(9) 0.2883(8) 0.2630(7) 0.0421(18) Uani 1 1 d . . . . .
H1 H -0.173995 0.198819 0.313996 0.051 Uiso 1 1 calc R U . . .
C2 C -0.2924(8) 0.3779(15) 0.2187(8) 0.055(3) Uani 1 1 d . . . . .
H2 H -0.398994 0.361954 0.235971 0.066 Uiso 1 1 calc R U . . .
C3 C -0.2352(9) 0.4951(10) 0.1447(8) 0.0485(18) Uani 1 1 d . . . . .
H3 H -0.293814 0.573378 0.100608 0.058 Uiso 1 1 calc R U . . .
C4 C -0.0744(8) 0.4737(8) 0.1485(7) 0.0379(14) Uani 1 1 d . . . . .
C5 C 0.0541(11) 0.5582(11) 0.0972(7) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.033704 0.644671 0.043235 0.066 Uiso 1 1 calc R U . . .
C6 C 0.3195(10) 0.5993(10) 0.0656(7) 0.0447(16) Uani 1 1 d . . . . .
H6A H 0.405319 0.620668 0.134271 0.054 Uiso 1 1 calc R U . . .
H6B H 0.277803 0.696331 0.030388 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3817(10) 0.5080(11) -0.0469(7) 0.0520(19) Uani 1 1 d . . . . .
H7A H 0.392536 0.402708 -0.019185 0.078 Uiso 1 1 calc R U . . .
H7B H 0.484153 0.547276 -0.068026 0.078 Uiso 1 1 calc R U . . .
H7C H 0.308624 0.514938 -0.126303 0.078 Uiso 1 1 calc R U . . .
C21 C 0.3719(8) 0.4885(9) 0.4351(8) 0.0383(15) Uani 1 1 d . . . . .
H21 H 0.389861 0.565788 0.372532 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4265(10) 0.4898(10) 0.5679(8) 0.0508(18) Uani 1 1 d . . . . .
H22 H 0.486712 0.566575 0.612709 0.061 Uiso 1 1 calc R U . . .
C23 C 0.3761(10) 0.3568(10) 0.6227(7) 0.0518(19) Uani 1 1 d . . . . .
H23 H 0.396170 0.323461 0.712326 0.062 Uiso 1 1 calc R U . . .
C24 C 0.2917(8) 0.2830(8) 0.5221(6) 0.0407(18) Uani 1 1 d . . . . .
C25 C 0.2018(11) 0.1455(10) 0.5111(8) 0.0503(18) Uani 1 1 d . . . . .
H25 H 0.196513 0.083151 0.587602 0.060 Uiso 1 1 calc R U . . .
C26 C 0.0517(11) -0.0397(9) 0.3960(9) 0.0536(19) Uani 1 1 d . . . . .
H26A H 0.048003 -0.074816 0.489520 0.064 Uiso 1 1 calc R U . . .
H26B H -0.057964 -0.024944 0.360264 0.064 Uiso 1 1 calc R U . . .
C27 C 0.116(2) -0.1548(15) 0.3226(19) 0.131(8) Uani 1 1 d . . . . .
H27A H 0.055997 -0.165716 0.236480 0.196 Uiso 1 1 calc R U . . .
H27B H 0.112910 -0.249201 0.372654 0.196 Uiso 1 1 calc R U . . .
H27C H 0.225228 -0.130129 0.307238 0.196 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 N3 2.167(5) . ?
Sn1 N1 2.171(5) . ?
Sn1 N4 2.375(7) . ?
Sn1 N2 2.470(8) . ?
N1 C1 1.363(9) . ?
N1 C4 1.370(9) . ?
N2 C5 1.279(12) . ?
N2 C6 1.466(10) . ?
N3 C21 1.339(10) . ?
N3 C24 1.357(9) . ?
N4 C25 1.302(11) . ?
N4 C26 1.444(10) . ?
C1 C2 1.386(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.454(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.515(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C21 C22 1.380(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.367(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.445(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
N3 Sn1 N1 95.64(19) . . ?
N3 Sn1 N4 72.1(2) . . ?
N1 Sn1 N4 84.6(2) . . ?
N3 Sn1 N2 86.3(2) . . ?
N1 Sn1 N2 70.0(2) . . ?
N4 Sn1 N2 144.9(2) . . ?
C1 N1 C4 106.4(5) . . ?
C1 N1 Sn1 131.5(5) . . ?
C4 N1 Sn1 120.6(4) . . ?
C5 N2 C6 117.0(8) . . ?
C5 N2 Sn1 111.6(6) . . ?
C6 N2 Sn1 128.8(5) . . ?
C21 N3 C24 106.3(6) . . ?
C21 N3 Sn1 133.1(5) . . ?
C24 N3 Sn1 119.5(5) . . ?
C25 N4 C26 117.2(8) . . ?
C25 N4 Sn1 110.4(6) . . ?
C26 N4 Sn1 130.1(6) . . ?
N1 C1 C2 109.3(7) . . ?
N1 C1 H1 125.4 . . ?
C2 C1 H1 125.4 . . ?
C1 C2 C3 108.0(6) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
C4 C3 C2 105.5(7) . . ?
C4 C3 H3 127.2 . . ?
C2 C3 H3 127.2 . . ?
N1 C4 C3 110.7(6) . . ?
N1 C4 C5 115.5(6) . . ?
C3 C4 C5 133.8(8) . . ?
N2 C5 C4 119.3(8) . . ?
N2 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
N2 C6 C7 109.4(7) . . ?
N2 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C21 C22 110.5(7) . . ?
N3 C21 H21 124.7 . . ?
C22 C21 H21 124.7 . . ?
C21 C22 C23 106.3(7) . . ?
C21 C22 H22 126.9 . . ?
C23 C22 H22 126.9 . . ?
C24 C23 C22 106.3(7) . . ?
C24 C23 H23 126.8 . . ?
C22 C23 H23 126.8 . . ?
N3 C24 C23 110.6(7) . . ?
N3 C24 C25 113.8(6) . . ?
C23 C24 C25 135.6(7) . . ?
N4 C25 C24 121.7(7) . . ?
N4 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C27 C26 N4 118.1(9) . . ?
C27 C26 H26A 107.8 . . ?
N4 C26 H26A 107.8 . . ?
C27 C26 H26B 107.8 . . ?
N4 C26 H26B 107.8 . . ?
H26A C26 H26B 107.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 -1.8(8) . . . . ?
Sn1 N1 C1 C2 -167.9(5) . . . . ?
N1 C1 C2 C3 1.8(9) . . . . ?
C1 C2 C3 C4 -1.0(10) . . . . ?
C1 N1 C4 C3 1.2(8) . . . . ?
Sn1 N1 C4 C3 169.2(5) . . . . ?
C1 N1 C4 C5 178.6(6) . . . . ?
Sn1 N1 C4 C5 -13.5(8) . . . . ?
C2 C3 C4 N1 -0.1(9) . . . . ?
C2 C3 C4 C5 -176.8(8) . . . . ?
C6 N2 C5 C4 176.9(7) . . . . ?
Sn1 N2 C5 C4 13.3(9) . . . . ?
N1 C4 C5 N2 -1.8(11) . . . . ?
C3 C4 C5 N2 174.8(9) . . . . ?
C5 N2 C6 C7 -105.1(9) . . . . ?
Sn1 N2 C6 C7 55.1(9) . . . . ?
C24 N3 C21 C22 0.1(8) . . . . ?
Sn1 N3 C21 C22 -167.2(5) . . . . ?
N3 C21 C22 C23 0.6(9) . . . . ?
C21 C22 C23 C24 -1.0(9) . . . . ?
C21 N3 C24 C23 -0.8(8) . . . . ?
Sn1 N3 C24 C23 168.6(5) . . . . ?
C21 N3 C24 C25 177.4(6) . . . . ?
Sn1 N3 C24 C25 -13.2(8) . . . . ?
C22 C23 C24 N3 1.1(9) . . . . ?
C22 C23 C24 C25 -176.5(9) . . . . ?
C26 N4 C25 C24 175.4(7) . . . . ?
Sn1 N4 C25 C24 10.7(10) . . . . ?
N3 C24 C25 N4 0.3(11) . . . . ?
C23 C24 C25 N4 177.9(8) . . . . ?
C25 N4 C26 C27 -109.1(15) . . . . ?
Sn1 N4 C26 C27 52.0(16) . . . . ?

_refine_diff_density_max         1.203
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.109


_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_s16alj21
_database_code_depnum_ccdc_archive 'CCDC 1820595'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H14 N4 Sn'
_chemical_formula_sum            'C12 H14 N4 Sn'
_chemical_formula_weight         332.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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                   13.7265(4)
_cell_length_b                   5.93000(10)
_cell_length_c                   16.1287(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.195(3)
_cell_angle_gamma                90
_cell_volume                     1272.76(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7064
_cell_measurement_theta_min      3.7610
_cell_measurement_theta_max      72.0990

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    15.833
_shelx_estimated_absorpt_T_min   0.067
_shelx_estimated_absorpt_T_max   0.665
_exptl_absorpt_correction_T_min  0.54331
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.540
_oxdiff_exptl_absorpt_empirical_full_max 1.610
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            13015
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.797
_diffrn_reflns_theta_max         72.307
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2487
_reflns_number_gt                2351
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/1 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
All ligand atoms, with the exception of 
Sn1, N3 and N1, exhibited 80:20 disorder 
via a pseudo mirror plane containing the 
three non-affected atoms. Bond Lenghts
restraints were included (for chemically 
equivalent bonds in both the major/minor 
components) in addition to ADP restraints, 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+0.6362P] 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         2487
_refine_ls_number_parameters     230
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0646
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.102
_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 0.16378(2) 0.21529(4) 0.91817(2) 0.02523(9) Uani 1 1 d . . . . .
N1 N 0.2900(2) 0.0366(5) 0.88865(17) 0.0345(7) Uani 1 1 d D . . . .
N3 N 0.1691(2) 0.0055(5) 1.03068(16) 0.0323(6) Uani 1 1 d D . . . .
N2 N 0.1050(3) -0.1225(6) 0.8386(2) 0.0283(7) Uani 0.8 1 d . . P A 1
N4 N 0.2926(3) 0.3568(6) 1.0391(2) 0.0282(7) Uani 0.8 1 d . . P A 1
C1 C 0.3897(3) 0.086(2) 0.9086(14) 0.0334(14) Uani 0.8 1 d D . P A 1
H1 H 0.419472 0.213451 0.940896 0.040 Uiso 0.8 1 calc R U P A 1
C2 C 0.4414(5) -0.0768(19) 0.8747(7) 0.0331(13) Uani 0.8 1 d D . P A 1
H2 H 0.512015 -0.084170 0.881482 0.040 Uiso 0.8 1 calc R U P A 1
C3 C 0.3705(6) -0.2276(18) 0.8289(10) 0.0312(15) Uani 0.8 1 d D . P A 1
H3 H 0.382641 -0.354872 0.797124 0.037 Uiso 0.8 1 calc R U P A 1
C4 C 0.2780(6) -0.153(3) 0.8395(14) 0.0310(11) Uani 0.8 1 d D . P A 1
C5 C 0.1755(3) -0.2280(7) 0.8139(3) 0.0299(9) Uani 0.8 1 d D . P A 1
H5 H 0.159104 -0.357003 0.778237 0.036 Uiso 0.8 1 calc R U P A 1
C6 C 0.0009(11) -0.192(3) 0.8047(9) 0.034(2) Uani 0.8 1 d . . P A 1
H6A H -0.030597 -0.220042 0.852155 0.052 Uiso 0.8 1 calc R U P A 1
H6B H -0.000846 -0.331090 0.771326 0.052 Uiso 0.8 1 calc R U P A 1
H6C H -0.035917 -0.073169 0.767920 0.052 Uiso 0.8 1 calc R U P A 1
C21 C 0.1170(16) -0.182(3) 1.0420(4) 0.0357(12) Uani 0.8 1 d D . P A 1
H21 H 0.066387 -0.252191 0.998901 0.043 Uiso 0.8 1 calc R U P A 1
C22 C 0.1487(11) -0.256(2) 1.1260(4) 0.037(2) Uani 0.8 1 d D . P A 1
H22 H 0.125564 -0.386253 1.149677 0.044 Uiso 0.8 1 calc R U P A 1
C23 C 0.2207(14) -0.104(3) 1.1690(6) 0.0345(13) Uani 0.8 1 d D . P A 1
H23 H 0.254552 -0.105852 1.227909 0.041 Uiso 0.8 1 calc R U P A 1
C24 C 0.2328(18) 0.052(4) 1.1078(5) 0.0299(10) Uani 0.8 1 d D . P A 1
C25 C 0.2953(3) 0.2468(7) 1.1078(3) 0.0283(9) Uani 0.8 1 d D . P A 1
H25 H 0.339375 0.294517 1.159905 0.034 Uiso 0.8 1 calc R U P A 1
C26 C 0.3548(9) 0.5559(19) 1.0447(5) 0.0292(15) Uani 0.8 1 d . . P A 1
H26A H 0.389153 0.554808 0.998153 0.044 Uiso 0.8 1 calc R U P A 1
H26B H 0.404796 0.556885 1.099795 0.044 Uiso 0.8 1 calc R U P A 1
H26C H 0.312631 0.690875 1.040116 0.044 Uiso 0.8 1 calc R U P A 1
N2A N 0.3256(9) 0.362(2) 0.9842(7) 0.018(2) Uani 0.2 1 d . . P A 2
N4A N 0.0630(10) -0.123(2) 0.8892(8) 0.023(3) Uani 0.2 1 d . U P A 2
C1A C 0.266(3) -0.153(11) 0.840(6) 0.0310(11) Uani 0.2 1 d D . P A 2
H1A H 0.200487 -0.212198 0.820266 0.037 Uiso 0.2 1 calc R U P A 2
C2A C 0.353(3) -0.249(8) 0.825(4) 0.0312(15) Uani 0.2 1 d D . P A 2
H2A H 0.357550 -0.385260 0.795435 0.037 Uiso 0.2 1 calc R U P A 2
C3A C 0.431(2) -0.104(8) 0.862(4) 0.0331(13) Uani 0.2 1 d D . P A 2
H3A H 0.498810 -0.113892 0.857603 0.040 Uiso 0.2 1 calc R U P A 2
C4A C 0.3918(7) 0.057(11) 0.908(6) 0.0334(14) Uani 0.2 1 d D . P A 2
C5A C 0.3967(11) 0.257(3) 0.9584(10) 0.023(3) Uani 0.2 1 d D . P A 2
H5A H 0.461439 0.324097 0.975950 0.027 Uiso 0.2 1 calc R U P A 2
C6A C 0.348(4) 0.583(9) 1.028(3) 0.0292(15) Uani 0.2 1 d . . P A 2
H6D H 0.317414 0.703998 0.989567 0.044 Uiso 0.2 1 calc R U P A 2
H6E H 0.421440 0.604961 1.045226 0.044 Uiso 0.2 1 calc R U P A 2
H6F H 0.321724 0.584547 1.079369 0.044 Uiso 0.2 1 calc R U P A 2
C21A C 0.233(7) 0.066(15) 1.106(2) 0.0299(10) Uani 0.2 1 d D . P A 2
H21A H 0.275260 0.195269 1.115668 0.036 Uiso 0.2 1 calc R U P A 2
C22A C 0.226(6) -0.098(12) 1.166(3) 0.0345(13) Uani 0.2 1 d D . P A 2
H22A H 0.270120 -0.116942 1.221034 0.041 Uiso 0.2 1 calc R U P A 2
C23A C 0.143(5) -0.229(10) 1.1297(16) 0.037(2) Uani 0.2 1 d D . P A 2
H23A H 0.110862 -0.334848 1.158694 0.044 Uiso 0.2 1 calc R U P A 2
C24A C 0.114(6) -0.177(12) 1.0431(14) 0.0357(12) Uani 0.2 1 d D . P A 2
C25A C 0.0576(12) -0.224(2) 0.9574(10) 0.023(3) Uani 0.2 1 d D U P A 2
H25A H 0.010796 -0.344395 0.950930 0.028 Uiso 0.2 1 calc R U P A 2
C26A C -0.003(5) -0.212(12) 0.819(4) 0.038(13) Uani 0.2 1 d . U P A 2
H26D H -0.067751 -0.132167 0.810290 0.057 Uiso 0.2 1 calc R U P A 2
H26E H -0.013405 -0.372010 0.829272 0.057 Uiso 0.2 1 calc R U P A 2
H26F H 0.023528 -0.194083 0.768884 0.057 Uiso 0.2 1 calc R U P A 2


_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 2.181(3) . ?
Sn1 N3 2.187(3) . ?
Sn1 N2A 2.380(11) . ?
Sn1 N2 2.409(4) . ?
Sn1 N4A 2.415(13) . ?
Sn1 N4 2.438(3) . ?
N1 C1 1.359(3) . ?
N1 C4A 1.360(4) . ?
N1 C1A 1.362(4) . ?
N1 C4 1.363(3) . ?
N3 C21 1.359(3) . ?
N3 C24A 1.360(4) . ?
N3 C21A 1.361(4) . ?
N3 C24 1.363(3) . ?
N2 C5 1.295(6) . ?
N2 C6 1.459(15) . ?
N4 C25 1.280(6) . ?
N4 C26 1.446(13) . ?
C1 C2 1.389(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.437(7) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.436(8) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N2A C5A 1.307(19) . ?
N2A C6A 1.49(6) . ?
N4A C25A 1.27(2) . ?
N4A C26A 1.37(7) . ?
C1A C2A 1.391(4) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.391(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.391(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.437(8) . ?
C5A H5A 0.9500 . ?
C6A H6D 0.9800 . ?
C6A H6E 0.9800 . ?
C6A H6F 0.9800 . ?
C21A C22A 1.391(4) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.391(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.390(4) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.437(8) . ?
C25A H25A 0.9500 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 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 N3 92.17(10) . . ?
N1 Sn1 N2A 64.6(3) . . ?
N3 Sn1 N2A 89.9(3) . . ?
N1 Sn1 N2 70.13(11) . . ?
N3 Sn1 N2 84.69(10) . . ?
N1 Sn1 N4A 90.2(3) . . ?
N3 Sn1 N4A 65.8(3) . . ?
N2A Sn1 N4A 144.8(4) . . ?
N1 Sn1 N4 83.25(11) . . ?
N3 Sn1 N4 70.25(11) . . ?
N2 Sn1 N4 142.65(12) . . ?
C4A N1 C1A 106.7(15) . . ?
C1 N1 C4 106.7(4) . . ?
C1 N1 Sn1 130.6(3) . . ?
C4A N1 Sn1 137.4(7) . . ?
C1A N1 Sn1 115.9(14) . . ?
C4 N1 Sn1 122.6(3) . . ?
C24A N3 C21A 109.8(16) . . ?
C21 N3 C24 106.6(5) . . ?
C21 N3 Sn1 131.8(3) . . ?
C24A N3 Sn1 131.8(10) . . ?
C21A N3 Sn1 118.3(17) . . ?
C24 N3 Sn1 121.7(4) . . ?
C5 N2 C6 119.0(7) . . ?
C5 N2 Sn1 112.8(3) . . ?
C6 N2 Sn1 127.2(6) . . ?
C25 N4 C26 118.1(4) . . ?
C25 N4 Sn1 112.2(3) . . ?
C26 N4 Sn1 129.3(3) . . ?
N1 C1 C2 109.7(4) . . ?
N1 C1 H1 125.1 . . ?
C2 C1 H1 125.1 . . ?
C1 C2 C3 107.3(4) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 H2 126.3 . . ?
C4 C3 C2 105.7(4) . . ?
C4 C3 H3 127.1 . . ?
C2 C3 H3 127.1 . . ?
N1 C4 C3 110.4(4) . . ?
N1 C4 C5 113.1(5) . . ?
C3 C4 C5 136.5(4) . . ?
N2 C5 C4 121.1(4) . . ?
N2 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C21 C22 109.9(4) . . ?
N3 C21 H21 125.0 . . ?
C22 C21 H21 125.0 . . ?
C21 C22 C23 107.2(4) . . ?
C21 C22 H22 126.4 . . ?
C23 C22 H22 126.4 . . ?
C22 C23 C24 105.8(4) . . ?
C22 C23 H23 127.1 . . ?
C24 C23 H23 127.1 . . ?
N3 C24 C23 110.5(4) . . ?
N3 C24 C25 114.4(6) . . ?
C23 C24 C25 135.1(5) . . ?
N4 C25 C24 121.3(4) . . ?
N4 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5A N2A C6A 119(3) . . ?
C5A N2A Sn1 111.9(9) . . ?
C6A N2A Sn1 127(2) . . ?
C25A N4A C26A 111(3) . . ?
C25A N4A Sn1 112.1(9) . . ?
C26A N4A Sn1 136(3) . . ?
N1 C1A C2A 110.1(13) . . ?
N1 C1A H1A 124.9 . . ?
C2A C1A H1A 124.9 . . ?
C3A C2A C1A 106.0(9) . . ?
C3A C2A H2A 127.0 . . ?
C1A C2A H2A 127.0 . . ?
C4A C3A C2A 106.8(9) . . ?
C4A C3A H3A 126.6 . . ?
C2A C3A H3A 126.6 . . ?
N1 C4A C3A 109.5(14) . . ?
N1 C4A C5A 95.9(10) . . ?
C3A C4A C5A 154(2) . . ?
N2A C5A C4A 129.8(14) . . ?
N2A C5A H5A 115.1 . . ?
C4A C5A H5A 115.1 . . ?
N2A C6A H6D 109.5 . . ?
N2A C6A H6E 109.5 . . ?
H6D C6A H6E 109.5 . . ?
N2A C6A H6F 109.5 . . ?
H6D C6A H6F 109.5 . . ?
H6E C6A H6F 109.5 . . ?
N3 C21A C22A 107.3(18) . . ?
N3 C21A H21A 126.4 . . ?
C22A C21A H21A 126.4 . . ?
C23A C22A C21A 106.8(10) . . ?
C23A C22A H22A 126.6 . . ?
C21A C22A H22A 126.6 . . ?
C24A C23A C22A 107.3(10) . . ?
C24A C23A H23A 126.3 . . ?
C22A C23A H23A 126.3 . . ?
N3 C24A C23A 107.2(15) . . ?
N3 C24A C25A 101.6(10) . . ?
C23A C24A C25A 151(2) . . ?
N4A C25A C24A 127.5(13) . . ?
N4A C25A H25A 116.2 . . ?
C24A C25A H25A 116.2 . . ?
N4A C26A H26D 109.5 . . ?
N4A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
N4A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 -2(2) . . . . ?
Sn1 N1 C1 C2 -179.1(9) . . . . ?
N1 C1 C2 C3 3(2) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C1 N1 C4 C3 1(2) . . . . ?
Sn1 N1 C4 C3 178.2(12) . . . . ?
C1 N1 C4 C5 179.5(17) . . . . ?
Sn1 N1 C4 C5 -3(2) . . . . ?
C2 C3 C4 N1 1(2) . . . . ?
C2 C3 C4 C5 -177(2) . . . . ?
C6 N2 C5 C4 174.5(14) . . . . ?
Sn1 N2 C5 C4 4.9(12) . . . . ?
N1 C4 C5 N2 -2(2) . . . . ?
C3 C4 C5 N2 176(2) . . . . ?
C24 N3 C21 C22 -1(3) . . . . ?
Sn1 N3 C21 C22 179.3(9) . . . . ?
N3 C21 C22 C23 2(2) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C21 N3 C24 C23 -1(3) . . . . ?
Sn1 N3 C24 C23 179.2(14) . . . . ?
C21 N3 C24 C25 179.5(19) . . . . ?
Sn1 N3 C24 C25 -1(3) . . . . ?
C22 C23 C24 N3 2(3) . . . . ?
C22 C23 C24 C25 -178(3) . . . . ?
C26 N4 C25 C24 177.6(16) . . . . ?
Sn1 N4 C25 C24 4.6(15) . . . . ?
N3 C24 C25 N4 -3(3) . . . . ?
C23 C24 C25 N4 177(3) . . . . ?
C4A N1 C1A C2A -3(10) . . . . ?
Sn1 N1 C1A C2A 179(6) . . . . ?
N1 C1A C2A C3A -3(10) . . . . ?
C1A C2A C3A C4A 7(10) . . . . ?
C1A N1 C4A C3A 8(10) . . . . ?
Sn1 N1 C4A C3A -175(3) . . . . ?
C1A N1 C4A C5A -178(6) . . . . ?
Sn1 N1 C4A C5A -1(10) . . . . ?
C2A C3A C4A N1 -9(10) . . . . ?
C2A C3A C4A C5A -176(18) . . . . ?
C6A N2A C5A C4A -173(6) . . . . ?
Sn1 N2A C5A C4A -9(6) . . . . ?
N1 C4A C5A N2A 7(9) . . . . ?
C3A C4A C5A N2A 174(16) . . . . ?
C24A N3 C21A C22A 6(12) . . . . ?
Sn1 N3 C21A C22A -177(6) . . . . ?
N3 C21A C22A C23A -12(10) . . . . ?
C21A C22A C23A C24A 13(9) . . . . ?
C21A N3 C24A C23A 2(11) . . . . ?
Sn1 N3 C24A C23A -174(4) . . . . ?
C21A N3 C24A C25A -176(7) . . . . ?
Sn1 N3 C24A C25A 8(10) . . . . ?
C22A C23A C24A N3 -9(9) . . . . ?
C22A C23A C24A C25A 166(17) . . . . ?
C26A N4A C25A C24A -179(7) . . . . ?
Sn1 N4A C25A C24A -9(6) . . . . ?
N3 C24A C25A N4A 2(9) . . . . ?
C23A C24A C25A N4A -173(15) . . . . ?

_refine_diff_density_max         1.008
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.085


_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_s16alj16
_database_code_depnum_ccdc_archive 'CCDC 1820593'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_audit_creation_date             2016-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H42 N4 Sn'
_chemical_formula_sum            'C34 H42 N4 Sn'
_chemical_formula_weight         625.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H42 N4 Sn1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.0740(1)
_cell_length_b                   11.8067(1)
_cell_length_c                   18.2296(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.666(1)
_cell_angle_gamma                90
_cell_volume                     3108.11(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19468
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.6860
_cell_measurement_theta_min      3.0680
_shelx_estimated_absorpt_T_max   0.346
_shelx_estimated_absorpt_T_min   0.346
_exptl_absorpt_coefficient_mu    6.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296

_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.196


_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26377
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.837
_diffrn_reflns_theta_min         3.366
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5966
_reflns_number_total             6142

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+1.3952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0702
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C32(H32), C35(H35)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C21(H21), C22(H22),
 C23(H23), C25(H25), C28(H28), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.05406(2) 0.40034(2) 0.20488(2) 0.01598(6) Uani 1 1 d . . . . .
N1 N -0.10279(11) 0.36033(14) 0.16755(9) 0.0193(3) Uani 1 1 d . . . . .
N2 N 0.02600(11) 0.25487(13) 0.11470(9) 0.0179(3) Uani 1 1 d . . . . .
N3 N 0.17173(11) 0.28129(13) 0.26605(9) 0.0187(3) Uani 1 1 d . . . . .
N4 N 0.03793(11) 0.35934(13) 0.32445(9) 0.0176(3) Uani 1 1 d . . . . .
C1 C -0.18152(15) 0.40199(16) 0.17840(13) 0.0236(4) Uani 1 1 d . . . . .
H1 H -0.1837 0.4556 0.2167 0.028 Uiso 1 1 calc R . . . .
C2 C -0.25957(14) 0.35550(19) 0.12556(12) 0.0265(4) Uani 1 1 d . . . . .
H2 H -0.3225 0.3715 0.1216 0.032 Uiso 1 1 calc R . . . .
C3 C -0.22677(14) 0.28138(18) 0.08013(11) 0.0237(4) Uani 1 1 d . . . . .
H3 H -0.2628 0.2361 0.0394 0.028 Uiso 1 1 calc R . . . .
C4 C -0.13022(13) 0.28672(16) 0.10633(10) 0.0194(4) Uani 1 1 d . . . . .
C5 C -0.06052(13) 0.23176(16) 0.08243(11) 0.0196(4) Uani 1 1 d . . . . .
H5 H -0.0769 0.1774 0.0424 0.023 Uiso 1 1 calc R . . . .
C6 C 0.09469(13) 0.18490(16) 0.09745(10) 0.0184(4) Uani 1 1 d . . . . .
C7 C 0.15377(14) 0.23219(17) 0.05872(11) 0.0204(4) Uani 1 1 d . . . . .
C8 C 0.22108(14) 0.16225(19) 0.04387(12) 0.0248(4) Uani 1 1 d . . . . .
H8 H 0.2612 0.1917 0.0167 0.030 Uiso 1 1 calc R . . . .
C9 C 0.23047(15) 0.05038(19) 0.06808(12) 0.0274(4) Uani 1 1 d . . . . .
H9 H 0.2765 0.0037 0.0572 0.033 Uiso 1 1 calc R . . . .
C10 C 0.17296(15) 0.00666(18) 0.10803(12) 0.0265(4) Uani 1 1 d . . . . .
H10 H 0.1807 -0.0697 0.1251 0.032 Uiso 1 1 calc R . . . .
C11 C 0.10382(14) 0.07257(17) 0.12368(11) 0.0211(4) Uani 1 1 d . . . . .
C12 C 0.14372(16) 0.35502(18) 0.03241(12) 0.0275(4) Uani 1 1 d . . . . .
H12 H 0.1216 0.3988 0.0708 0.033 Uiso 1 1 calc R . . . .
C13 C 0.0712(3) 0.3676(3) -0.04387(19) 0.0686(11) Uani 1 1 d . . . . .
H13A H 0.0909 0.3264 -0.0832 0.103 Uiso 1 1 calc GR . . . .
H13B H 0.0634 0.4480 -0.0576 0.103 Uiso 1 1 calc GR . . . .
H13C H 0.0123 0.3366 -0.0403 0.103 Uiso 1 1 calc GR . . . .
C14 C 0.2350(2) 0.4083(2) 0.0296(2) 0.0521(8) Uani 1 1 d . . . . .
H14A H 0.2813 0.3991 0.0793 0.078 Uiso 1 1 calc GR . . . .
H14B H 0.2255 0.4891 0.0177 0.078 Uiso 1 1 calc GR . . . .
H14C H 0.2566 0.3709 -0.0101 0.078 Uiso 1 1 calc GR . . . .
C15 C 0.04361(15) 0.02183(17) 0.16963(12) 0.0252(4) Uani 1 1 d . . . . .
H15 H 0.0002 0.0821 0.1766 0.030 Uiso 1 1 calc R . . . .
C16 C -0.01471(18) -0.0763(2) 0.12606(16) 0.0392(6) Uani 1 1 d . . . . .
H16A H -0.0523 -0.0496 0.0759 0.059 Uiso 1 1 calc GR . . . .
H16B H -0.0554 -0.1047 0.1553 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.0262 -0.1373 0.1192 0.059 Uiso 1 1 calc GR . . . .
C17 C 0.10165(17) -0.01627(19) 0.24922(13) 0.0318(5) Uani 1 1 d . . . . .
H17A H 0.1435 -0.0773 0.2440 0.048 Uiso 1 1 calc GR . . . .
H17B H 0.0606 -0.0438 0.2784 0.048 Uiso 1 1 calc GR . . . .
H17C H 0.1380 0.0479 0.2762 0.048 Uiso 1 1 calc GR . . . .
C21 C 0.24957(14) 0.23733(17) 0.25474(12) 0.0224(4) Uani 1 1 d . . . . .
H21 H 0.2636 0.2379 0.2072 0.027 Uiso 1 1 calc R . . . .
C22 C 0.30654(14) 0.19088(17) 0.32237(12) 0.0245(4) Uani 1 1 d . . . . .
H22 H 0.3647 0.1551 0.3288 0.029 Uiso 1 1 calc R . . . .
C23 C 0.26202(14) 0.20701(16) 0.37838(11) 0.0229(4) Uani 1 1 d . . . . .
H23 H 0.2833 0.1841 0.4304 0.027 Uiso 1 1 calc R . . . .
C24 C 0.17924(13) 0.26391(15) 0.34274(11) 0.0183(4) Uani 1 1 d . . . . .
C25 C 0.10653(13) 0.30319(15) 0.36969(11) 0.0192(4) Uani 1 1 d . . . . .
H25 H 0.1073 0.2888 0.4211 0.023 Uiso 1 1 calc R . . . .
C26 C -0.04257(14) 0.38315(17) 0.34826(11) 0.0196(4) Uani 1 1 d . . . . .
C27 C -0.10172(14) 0.29273(18) 0.35220(11) 0.0234(4) Uani 1 1 d . . . . .
C28 C -0.18379(15) 0.3183(2) 0.36926(12) 0.0302(5) Uani 1 1 d . . . . .
H28 H -0.2249 0.2587 0.3725 0.036 Uiso 1 1 calc R . . . .
C29 C -0.20664(16) 0.4281(2) 0.38158(13) 0.0329(5) Uani 1 1 d . . . . .
H29 H -0.2631 0.4435 0.3930 0.039 Uiso 1 1 calc R . . . .
C30 C -0.14776(15) 0.5162(2) 0.37741(12) 0.0286(5) Uani 1 1 d . . . . .
H30 H -0.1642 0.5917 0.3861 0.034 Uiso 1 1 calc R . . . .
C31 C -0.06458(14) 0.49560(18) 0.36063(11) 0.0219(4) Uani 1 1 d . . . . .
C32 C -0.08015(15) 0.17107(18) 0.33622(12) 0.0273(4) Uani 1 1 d . . . . .
H32 H -0.0260 0.1728 0.3149 0.033 Uiso 1 1 calc R . . . .
C33 C -0.0517(2) 0.10128(19) 0.41001(15) 0.0388(6) Uani 1 1 d . . . . .
H33A H 0.0016 0.1370 0.4465 0.058 Uiso 1 1 calc GR . . . .
H33B H -0.0350 0.0245 0.3984 0.058 Uiso 1 1 calc GR . . . .
H33C H -0.1036 0.0976 0.4323 0.058 Uiso 1 1 calc GR . . . .
C34 C -0.16007(19) 0.1145(2) 0.27663(15) 0.0384(6) Uani 1 1 d . . . . .
H34A H -0.2141 0.1101 0.2962 0.058 Uiso 1 1 calc GR . . . .
H34B H -0.1417 0.0379 0.2661 0.058 Uiso 1 1 calc GR . . . .
H34C H -0.1757 0.1590 0.2293 0.058 Uiso 1 1 calc GR . . . .
C35 C -0.00236(16) 0.59435(17) 0.35517(13) 0.0268(5) Uani 1 1 d . . . . .
H35 H 0.0570 0.5626 0.3500 0.032 Uiso 1 1 calc R . . . .
C36 C 0.02077(18) 0.6678(2) 0.42718(14) 0.0405(6) Uani 1 1 d . . . . .
H36A H -0.0362 0.7018 0.4329 0.061 Uiso 1 1 calc GR . . . .
H36B H 0.0638 0.7279 0.4227 0.061 Uiso 1 1 calc GR . . . .
H36C H 0.0495 0.6209 0.4720 0.061 Uiso 1 1 calc GR . . . .
C37 C -0.04566(18) 0.6667(2) 0.28406(14) 0.0368(5) Uani 1 1 d . . . . .
H37A H -0.0604 0.6186 0.2384 0.055 Uiso 1 1 calc GR . . . .
H37B H -0.0017 0.7256 0.2795 0.055 Uiso 1 1 calc GR . . . .
H37C H -0.1025 0.7023 0.2889 0.055 Uiso 1 1 calc GR . . . .


_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 2.3138(16) . ?
Sn1 N2 2.3308(16) . ?
Sn1 N3 2.2871(16) . ?
Sn1 N4 2.3127(15) . ?
N1 C1 1.351(3) . ?
N1 C4 1.381(2) . ?
N2 C5 1.297(2) . ?
N2 C6 1.428(2) . ?
N3 C21 1.352(3) . ?
N3 C24 1.385(2) . ?
N4 C25 1.304(2) . ?
N4 C26 1.429(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.401(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(3) . ?
C4 C5 1.406(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.401(3) . ?
C6 C11 1.403(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.521(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(3) . ?
C11 C15 1.523(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.510(4) . ?
C12 C14 1.527(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.531(3) . ?
C15 C17 1.531(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.397(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(3) . ?
C24 C25 1.403(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.406(3) . ?
C26 C31 1.402(3) . ?
C27 C28 1.392(3) . ?
C27 C32 1.519(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(3) . ?
C31 C35 1.517(3) . ?
C32 H32 1.0000 . ?
C32 C33 1.530(3) . ?
C32 C34 1.526(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.528(3) . ?
C35 C37 1.533(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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 71.26(6) . . ?
N3 Sn1 N1 127.03(6) . . ?
N3 Sn1 N2 81.34(5) . . ?
N3 Sn1 N4 71.84(6) . . ?
N4 Sn1 N1 81.94(5) . . ?
N4 Sn1 N2 117.62(5) . . ?
C1 N1 Sn1 138.53(14) . . ?
C1 N1 C4 105.99(16) . . ?
C4 N1 Sn1 114.21(12) . . ?
C5 N2 Sn1 115.50(13) . . ?
C5 N2 C6 118.47(16) . . ?
C6 N2 Sn1 125.81(12) . . ?
C21 N3 Sn1 138.36(13) . . ?
C21 N3 C24 105.89(16) . . ?
C24 N3 Sn1 114.24(12) . . ?
C25 N4 Sn1 115.09(13) . . ?
C25 N4 C26 119.76(16) . . ?
C26 N4 Sn1 124.96(12) . . ?
N1 C1 H1 124.6 . . ?
N1 C1 C2 110.89(18) . . ?
C2 C1 H1 124.6 . . ?
C1 C2 H2 126.7 . . ?
C3 C2 C1 106.52(18) . . ?
C3 C2 H2 126.7 . . ?
C2 C3 H3 126.8 . . ?
C2 C3 C4 106.36(18) . . ?
C4 C3 H3 126.8 . . ?
N1 C4 C3 110.23(17) . . ?
N1 C4 C5 117.62(17) . . ?
C3 C4 C5 132.14(18) . . ?
N2 C5 C4 120.40(17) . . ?
N2 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 N2 119.08(17) . . ?
C7 C6 C11 122.26(18) . . ?
C11 C6 N2 118.57(17) . . ?
C6 C7 C12 121.22(18) . . ?
C8 C7 C6 117.71(18) . . ?
C8 C7 C12 121.05(18) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.07(19) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.07(19) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 122.91(18) . . ?
C10 C11 C6 117.64(19) . . ?
C10 C11 C15 119.43(18) . . ?
C7 C12 H12 107.1 . . ?
C7 C12 C14 113.2(2) . . ?
C13 C12 C7 111.4(2) . . ?
C13 C12 H12 107.1 . . ?
C13 C12 C14 110.5(2) . . ?
C14 C12 H12 107.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.8 . . ?
C11 C15 C16 110.87(18) . . ?
C11 C15 C17 111.59(18) . . ?
C16 C15 H15 107.8 . . ?
C16 C15 C17 110.87(18) . . ?
C17 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C21 H21 124.5 . . ?
N3 C21 C22 110.92(18) . . ?
C22 C21 H21 124.5 . . ?
C21 C22 H22 126.5 . . ?
C23 C22 C21 106.92(18) . . ?
C23 C22 H22 126.5 . . ?
C22 C23 H23 126.9 . . ?
C22 C23 C24 106.20(18) . . ?
C24 C23 H23 126.9 . . ?
N3 C24 C23 110.06(17) . . ?
N3 C24 C25 117.31(16) . . ?
C23 C24 C25 132.63(18) . . ?
N4 C25 C24 120.28(17) . . ?
N4 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 N4 118.19(18) . . ?
C31 C26 N4 119.72(18) . . ?
C31 C26 C27 121.87(19) . . ?
C26 C27 C32 122.30(18) . . ?
C28 C27 C26 117.6(2) . . ?
C28 C27 C32 120.03(19) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.4(2) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 C35 122.53(18) . . ?
C30 C31 C26 118.01(19) . . ?
C30 C31 C35 119.45(19) . . ?
C27 C32 H32 107.4 . . ?
C27 C32 C33 111.21(18) . . ?
C27 C32 C34 112.45(19) . . ?
C33 C32 H32 107.4 . . ?
C34 C32 H32 107.4 . . ?
C34 C32 C33 110.78(19) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35 107.7 . . ?
C31 C35 C36 111.9(2) . . ?
C31 C35 C37 111.25(18) . . ?
C36 C35 H35 107.7 . . ?
C36 C35 C37 110.29(19) . . ?
C37 C35 H35 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 N1 C1 C2 166.17(15) . . . . ?
Sn1 N1 C4 C3 -170.68(13) . . . . ?
Sn1 N1 C4 C5 9.9(2) . . . . ?
Sn1 N2 C5 C4 -4.8(2) . . . . ?
Sn1 N2 C6 C7 -70.6(2) . . . . ?
Sn1 N2 C6 C11 105.99(18) . . . . ?
Sn1 N3 C21 C22 164.95(15) . . . . ?
Sn1 N3 C24 C23 -169.57(12) . . . . ?
Sn1 N3 C24 C25 10.9(2) . . . . ?
Sn1 N4 C25 C24 -5.3(2) . . . . ?
Sn1 N4 C26 C27 104.11(18) . . . . ?
Sn1 N4 C26 C31 -70.5(2) . . . . ?
N1 C1 C2 C3 0.1(2) . . . . ?
N1 C4 C5 N2 -3.6(3) . . . . ?
N2 C6 C7 C8 178.94(17) . . . . ?
N2 C6 C7 C12 -2.2(3) . . . . ?
N2 C6 C11 C10 -178.28(17) . . . . ?
N2 C6 C11 C15 0.1(3) . . . . ?
N3 C21 C22 C23 -0.1(2) . . . . ?
N3 C24 C25 N4 -3.8(3) . . . . ?
N4 C26 C27 C28 -174.77(17) . . . . ?
N4 C26 C27 C32 3.3(3) . . . . ?
N4 C26 C31 C30 174.60(17) . . . . ?
N4 C26 C31 C35 -4.4(3) . . . . ?
C1 N1 C4 C3 -1.1(2) . . . . ?
C1 N1 C4 C5 179.47(17) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
C2 C3 C4 N1 1.2(2) . . . . ?
C2 C3 C4 C5 -179.5(2) . . . . ?
C3 C4 C5 N2 177.2(2) . . . . ?
C4 N1 C1 C2 0.6(2) . . . . ?
C5 N2 C6 C7 115.1(2) . . . . ?
C5 N2 C6 C11 -68.4(2) . . . . ?
C6 N2 C5 C4 170.18(17) . . . . ?
C6 C7 C8 C9 -1.4(3) . . . . ?
C6 C7 C12 C13 -84.0(3) . . . . ?
C6 C7 C12 C14 150.8(2) . . . . ?
C6 C11 C15 C16 117.2(2) . . . . ?
C6 C11 C15 C17 -118.6(2) . . . . ?
C7 C6 C11 C10 -1.8(3) . . . . ?
C7 C6 C11 C15 176.57(18) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C7 C12 C13 94.8(3) . . . . ?
C8 C7 C12 C14 -30.4(3) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C9 C10 C11 C6 0.0(3) . . . . ?
C9 C10 C11 C15 -178.46(19) . . . . ?
C10 C11 C15 C16 -64.4(3) . . . . ?
C10 C11 C15 C17 59.7(3) . . . . ?
C11 C6 C7 C8 2.5(3) . . . . ?
C11 C6 C7 C12 -178.64(18) . . . . ?
C12 C7 C8 C9 179.78(19) . . . . ?
C21 N3 C24 C23 -1.0(2) . . . . ?
C21 N3 C24 C25 179.53(16) . . . . ?
C21 C22 C23 C24 -0.4(2) . . . . ?
C22 C23 C24 N3 0.9(2) . . . . ?
C22 C23 C24 C25 -179.7(2) . . . . ?
C23 C24 C25 N4 176.8(2) . . . . ?
C24 N3 C21 C22 0.7(2) . . . . ?
C25 N4 C26 C27 -70.7(2) . . . . ?
C25 N4 C26 C31 114.7(2) . . . . ?
C26 N4 C25 C24 169.99(17) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C26 C27 C32 C33 107.6(2) . . . . ?
C26 C27 C32 C34 -127.5(2) . . . . ?
C26 C31 C35 C36 -126.8(2) . . . . ?
C26 C31 C35 C37 109.3(2) . . . . ?
C27 C26 C31 C30 0.2(3) . . . . ?
C27 C26 C31 C35 -178.86(18) . . . . ?
C27 C28 C29 C30 -0.2(3) . . . . ?
C28 C27 C32 C33 -74.3(3) . . . . ?
C28 C27 C32 C34 50.6(3) . . . . ?
C28 C29 C30 C31 0.1(3) . . . . ?
C29 C30 C31 C26 -0.1(3) . . . . ?
C29 C30 C31 C35 178.98(19) . . . . ?
C30 C31 C35 C36 54.2(3) . . . . ?
C30 C31 C35 C37 -69.7(3) . . . . ?
C31 C26 C27 C28 -0.2(3) . . . . ?
C31 C26 C27 C32 177.85(18) . . . . ?
C32 C27 C28 C29 -177.9(2) . . . . ?

_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_e15alj10
_database_code_depnum_ccdc_archive 'CCDC 1820592'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_audit_creation_date             2016-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C13 H29 N3 Si2 Sn'
_chemical_formula_sum            'C13 H29 N3 Si2 Sn'
_chemical_formula_weight         402.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C13 H30 N3 Si2 Sn1'
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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8512(4)
_cell_length_b                   10.4036(3)
_cell_length_c                   15.6557(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.431(3)
_cell_angle_gamma                90
_cell_volume                     1918.13(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7054
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.8180
_cell_measurement_theta_min      3.8100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -6 -19 0.2008
-5 -12 11 0.1694
-8 -5 19 0.1809
-6 8 17 0.1627
6 11 -12 0.1723
-9 -10 -9 0.1722
-14 4 -8 0.1506
-11 11 -3 0.1371
-3 14 3 0.1450
14 -3 8 0.2006
13 -8 6 0.2244
-2 -14 -6 0.1915
-3 7 -19 0.2231
-3 10 -15 0.1929
3 -10 15 0.1982
3 5 20 0.1480
13 0 -15 0.1506
9 12 -7 0.1236
-9 -12 7 0.1693
-12 -8 11 0.1811
16 -3 -1 0.1830
-16 3 1 0.1830
16 4 1 0.1728
-12 -10 -3 0.1618

_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.293
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.3064 -5.6655 -18.8916 -0.1959 -0.8139 0.5470
-5.4028 -12.2253 10.6296 0.1588 0.6724 0.7229
-8.2062 -4.7447 18.9580 0.2295 0.9619 0.1486
-6.4776 7.9211 17.3384 0.1712 0.7091 -0.6840
5.9830 11.4154 -12.2031 -0.1741 -0.7355 -0.6548
-9.3894 -9.8975 -9.0939 -0.6617 0.1562 0.7333
-14.3072 3.6139 -7.8452 -0.9556 0.2288 -0.1856
-10.9253 10.5618 -3.4819 -0.7077 0.1709 -0.6855
-3.1051 14.3343 2.6546 -0.1692 0.0430 -0.9846
13.9931 -3.0000 7.9888 0.9406 -0.2194 0.1430
12.9951 -7.9963 5.9914 0.8665 -0.1932 0.4938
-1.9949 -13.9898 -5.9927 -0.1815 0.0313 0.9863
-3.0023 6.9978 -18.9837 -0.7839 -0.5789 -0.3078
-3.0028 9.9953 -14.9874 -0.6812 -0.4826 -0.5427
3.0028 -9.9953 14.9874 0.6812 0.4826 0.5427
2.9986 4.9941 19.9816 0.7287 0.4810 -0.5035
12.9904 0.0008 -14.9918 0.1571 -0.9567 0.1386
8.9899 11.9921 -6.9985 0.1276 -0.6834 -0.7357
-8.9899 -11.9921 6.9985 -0.1276 0.6834 0.7357
-11.9889 -7.9950 10.9957 -0.1759 0.8782 0.4315
15.9909 -2.9991 -1.0043 0.7570 -0.5823 0.2217
-15.9909 2.9991 1.0043 -0.7570 0.5823 -0.2217
15.9889 3.9960 0.9932 0.7688 -0.5938 -0.2637
-11.9897 -9.9921 -2.9923 -0.5962 0.4488 0.6853

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15655
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.270
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  84.00   1.00    2.50    --   16.99  57.00 -60.00   66
  2  ω      0.00  75.00   1.00    2.50    --   16.99  57.00 -90.00   75
  3  ω     -9.00  83.00   1.00    2.50    --   16.99  77.00  30.00   92
  4  ω    -30.00   8.00   1.00    2.50    --  -16.36  57.00 120.00   38
  5  ω    -52.00  35.00   1.00    2.50    --   16.99 -38.00 120.00   87
  6  ω    -58.00 -32.00   1.00    2.50    --  -16.36 113.00  91.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0479471000
_diffrn_orient_matrix_UB_12      -0.0071713000
_diffrn_orient_matrix_UB_13      0.0310645000
_diffrn_orient_matrix_UB_21      -0.0364246000
_diffrn_orient_matrix_UB_22      -0.0108630000
_diffrn_orient_matrix_UB_23      0.0322532000
_diffrn_orient_matrix_UB_31      0.0007701000
_diffrn_orient_matrix_UB_32      -0.0669349000
_diffrn_orient_matrix_UB_33      -0.0085821000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3732
_reflns_number_total             4329
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²+1.1343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0596
_refine_special_details          
;
 ?
;
_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 Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C6(H6A,H6B,
 H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.11652(2) 0.07225(2) 0.12948(2) 0.02078(6) Uani 1 1 d . . . . .
Si1 Si 0.29308(7) -0.06694(7) 0.28888(5) 0.02602(17) Uani 1 1 d . . . . .
Si2 Si 0.32472(7) -0.12113(7) 0.10327(5) 0.02461(17) Uani 1 1 d . . . . .
N2 N 0.21401(19) 0.2738(2) 0.11483(15) 0.0263(5) Uani 1 1 d . . . . .
N3 N 0.26132(18) -0.03578(19) 0.17973(14) 0.0223(5) Uani 1 1 d . . . . .
N1 N 0.0981(2) 0.1776(2) 0.24543(15) 0.0300(5) Uani 1 1 d . . . . .
C13 C 0.2626(3) -0.0744(3) -0.00770(18) 0.0330(7) Uani 1 1 d . . . . .
H13A H 0.1818 -0.0969 -0.0157 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.3022 -0.1204 -0.0501 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.2712 0.0184 -0.0154 0.050 Uiso 1 1 calc GR . . . .
C12 C 0.4815(3) -0.0895(3) 0.1101(2) 0.0371(7) Uani 1 1 d . . . . .
H12A H 0.4945 0.0024 0.1014 0.056 Uiso 1 1 calc GR . . . .
H12B H 0.5141 -0.1390 0.0656 0.056 Uiso 1 1 calc GR . . . .
H12C H 0.5177 -0.1152 0.1669 0.056 Uiso 1 1 calc GR . . . .
C11 C 0.3012(3) -0.2998(3) 0.1072(2) 0.0443(8) Uani 1 1 d . . . . .
H11A H 0.3465 -0.3357 0.1578 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.3243 -0.3395 0.0551 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.2206 -0.3172 0.1106 0.066 Uiso 1 1 calc GR . . . .
C6 C 0.3120(3) 0.2671(3) 0.0650(2) 0.0409(8) Uani 1 1 d . . . . .
H6A H 0.2862 0.2418 0.0057 0.061 Uiso 1 1 calc GR . . . .
H6B H 0.3664 0.2034 0.0910 0.061 Uiso 1 1 calc GR . . . .
H6C H 0.3487 0.3515 0.0650 0.061 Uiso 1 1 calc GR . . . .
C7 C 0.1277(3) 0.3626(3) 0.07190(19) 0.0330(7) Uani 1 1 d . . . . .
H7A H 0.1604 0.4488 0.0691 0.050 Uiso 1 1 calc GR . . . .
H7B H 0.0619 0.3658 0.1046 0.050 Uiso 1 1 calc GR . . . .
H7C H 0.1036 0.3318 0.0135 0.050 Uiso 1 1 calc GR . . . .
C8 C 0.3633(4) 0.0708(3) 0.3496(2) 0.0653(13) Uani 1 1 d . . . . .
H8A H 0.4274 0.1008 0.3205 0.098 Uiso 1 1 calc GR . . . .
H8B H 0.3908 0.0431 0.4080 0.098 Uiso 1 1 calc GR . . . .
H8C H 0.3085 0.1409 0.3521 0.098 Uiso 1 1 calc GR . . . .
C4 C 0.1568(3) 0.2907(3) 0.25894(18) 0.0332(7) Uani 1 1 d . . . . .
C1 C 0.0194(3) 0.1733(3) 0.30392(19) 0.0376(8) Uani 1 1 d . . . . .
H1 H -0.0343 0.1064 0.3080 0.045 Uiso 1 1 calc R . . . .
C9 C 0.1660(3) -0.1148(3) 0.34116(19) 0.0388(7) Uani 1 1 d . . . . .
H9A H 0.1157 -0.0405 0.3438 0.058 Uiso 1 1 calc GR . . . .
H9B H 0.1900 -0.1456 0.3995 0.058 Uiso 1 1 calc GR . . . .
H9C H 0.1255 -0.1836 0.3077 0.058 Uiso 1 1 calc GR . . . .
C5 C 0.2491(3) 0.3163(3) 0.20419(19) 0.0375(7) Uani 1 1 d . . . . .
H5A H 0.2664 0.4094 0.2047 0.045 Uiso 1 1 calc R . . . .
H5B H 0.3187 0.2698 0.2275 0.045 Uiso 1 1 calc R . . . .
C2 C 0.0304(3) 0.2798(3) 0.3550(2) 0.0477(9) Uani 1 1 d . . . . .
H2 H -0.0123 0.2991 0.4013 0.057 Uiso 1 1 calc R . . . .
C3 C 0.1171(3) 0.3559(3) 0.3263(2) 0.0438(9) Uani 1 1 d . . . . .
H3 H 0.1432 0.4366 0.3490 0.053 Uiso 1 1 calc R . . . .
C10 C 0.3955(3) -0.2041(4) 0.3113(2) 0.0621(11) Uani 1 1 d . . . . .
H10A H 0.3588 -0.2845 0.2909 0.093 Uiso 1 1 calc GR . . . .
H10B H 0.4185 -0.2099 0.3733 0.093 Uiso 1 1 calc GR . . . .
H10C H 0.4627 -0.1893 0.2813 0.093 Uiso 1 1 calc GR . . . .


_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 N2 2.418(2) . ?
Sn1 N3 2.127(2) . ?
Sn1 N1 2.152(2) . ?
Si1 N3 1.739(2) . ?
Si1 C8 1.863(3) . ?
Si1 C9 1.860(3) . ?
Si1 C10 1.881(3) . ?
Si2 N3 1.728(2) . ?
Si2 C13 1.873(3) . ?
Si2 C12 1.878(3) . ?
Si2 C11 1.882(3) . ?
N2 C6 1.472(4) . ?
N2 C7 1.482(3) . ?
N2 C5 1.482(4) . ?
N1 C4 1.372(4) . ?
N1 C1 1.379(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 C5 1.487(4) . ?
C4 C3 1.380(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.364(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.411(5) . ?
C3 H3 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
N3 Sn1 N2 96.84(8) . . ?
N3 Sn1 N1 96.36(8) . . ?
N1 Sn1 N2 74.52(8) . . ?
N3 Si1 C8 113.14(13) . . ?
N3 Si1 C9 112.68(12) . . ?
N3 Si1 C10 112.87(13) . . ?
C8 Si1 C10 104.26(19) . . ?
C9 Si1 C8 108.60(17) . . ?
C9 Si1 C10 104.61(15) . . ?
N3 Si2 C13 110.66(12) . . ?
N3 Si2 C12 111.99(13) . . ?
N3 Si2 C11 114.05(13) . . ?
C13 Si2 C12 106.92(14) . . ?
C13 Si2 C11 103.99(14) . . ?
C12 Si2 C11 108.71(14) . . ?
C6 N2 Sn1 115.01(16) . . ?
C6 N2 C7 109.6(2) . . ?
C6 N2 C5 111.1(2) . . ?
C7 N2 Sn1 105.69(16) . . ?
C5 N2 Sn1 104.82(16) . . ?
C5 N2 C7 110.4(2) . . ?
Si1 N3 Sn1 122.61(11) . . ?
Si2 N3 Sn1 114.24(11) . . ?
Si2 N3 Si1 121.46(12) . . ?
C4 N1 Sn1 118.00(19) . . ?
C4 N1 C1 107.1(2) . . ?
C1 N1 Sn1 133.2(2) . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C4 C5 117.2(2) . . ?
N1 C4 C3 109.2(3) . . ?
C3 C4 C5 133.5(3) . . ?
N1 C1 H1 125.2 . . ?
C2 C1 N1 109.7(3) . . ?
C2 C1 H1 125.2 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C5 C4 110.1(2) . . ?
N2 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C1 C2 H2 126.5 . . ?
C1 C2 C3 107.1(3) . . ?
C3 C2 H2 126.5 . . ?
C4 C3 C2 106.9(3) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 N2 C5 C4 -40.7(3) . . . . ?
Sn1 N1 C4 C5 -14.4(3) . . . . ?
Sn1 N1 C4 C3 168.02(19) . . . . ?
Sn1 N1 C1 C2 -165.8(2) . . . . ?
N1 C4 C5 N2 39.6(3) . . . . ?
N1 C4 C3 C2 -0.2(3) . . . . ?
N1 C1 C2 C3 1.6(3) . . . . ?
C13 Si2 N3 Sn1 9.34(16) . . . . ?
C13 Si2 N3 Si1 174.89(14) . . . . ?
C12 Si2 N3 Sn1 128.52(13) . . . . ?
C12 Si2 N3 Si1 -65.93(17) . . . . ?
C11 Si2 N3 Sn1 -107.49(15) . . . . ?
C11 Si2 N3 Si1 58.06(19) . . . . ?
C6 N2 C5 C4 -165.5(2) . . . . ?
C7 N2 C5 C4 72.7(3) . . . . ?
C8 Si1 N3 Sn1 -80.1(2) . . . . ?
C8 Si1 N3 Si2 115.6(2) . . . . ?
C4 N1 C1 C2 -1.7(3) . . . . ?
C1 N1 C4 C5 178.8(3) . . . . ?
C1 N1 C4 C3 1.2(3) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C9 Si1 N3 Sn1 43.62(18) . . . . ?
C9 Si1 N3 Si2 -120.71(16) . . . . ?
C5 C4 C3 C2 -177.2(3) . . . . ?
C3 C4 C5 N2 -143.5(3) . . . . ?
C10 Si1 N3 Sn1 161.85(17) . . . . ?
C10 Si1 N3 Si2 -2.5(2) . . . . ?

_olex2_date_sample_data_collection 2015-12-17
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.087
_oxdiff_exptl_absorpt_empirical_full_min 0.925
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
