# Electronic Supplementary Material (ESI) for Toxicology Research.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1904269'
loop_
_audit_author_name
_audit_author_address
'Jin Wang'
;Zhoukou Normal University
China
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;
_audit_creation_date             2018-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H22 N8 O2 S Sn, 0.5(C H3 O)'
_chemical_formula_sum            'C17.50 H22 N8 O2.50 S Sn'
_chemical_formula_weight         535.18
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.6903(15)
_cell_length_b                   7.0301(2)
_cell_length_c                   16.5254(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.8870(10)
_cell_angle_gamma                90
_cell_volume                     4494.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6386
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0520 before and 0.0321 after correction.
The Ratio of minimum to maximum transmission is 0.8797.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13775
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         1.053
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4621
_reflns_number_total             5448
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5448
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+3.8603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0654
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-C18_$1
 1.42 with sigma of 0.02
 O3-C18
 1.42 with sigma of 0.02
3. Rigid bond restraints
 O3, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
5. Others
 Fixed Sof: C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N5(H5), C1(H1), C2(H2), C3(H3), C11(H11), C12(H12), C13(H13)
6.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.60650(2) 0.23134(2) 0.40106(2) 0.03492(6) Uani 1 1 d . . . . .
S1 S 0.66515(2) 0.21588(9) 0.52154(4) 0.04304(14) Uani 1 1 d . . . . .
O1 O 0.54645(5) 0.3791(3) 0.39231(14) 0.0735(6) Uani 1 1 d . . . . .
O2 O 0.59541(4) 0.3944(2) 0.50435(10) 0.0473(4) Uani 1 1 d . . . . .
N1 N 0.57331(5) 0.1229(3) 0.24520(12) 0.0451(5) Uani 1 1 d . . . . .
N2 N 0.54028(6) -0.0572(4) 0.08675(14) 0.0654(6) Uani 1 1 d . . . . .
N3 N 0.64058(4) 0.0556(3) 0.34001(11) 0.0357(4) Uani 1 1 d . . . . .
N4 N 0.67525(5) 0.0284(3) 0.38599(12) 0.0397(4) Uani 1 1 d . . . . .
N5 N 0.72123(5) 0.0671(3) 0.50876(12) 0.0434(4) Uani 1 1 d . . . . .
H5 H 0.7332 0.0174 0.4815 0.052 Uiso 1 1 calc R . . . .
N6 N 0.73700(5) 0.1151(3) 0.59492(12) 0.0429(4) Uani 1 1 d . . . . .
N7 N 0.81822(5) 0.1084(3) 0.76683(14) 0.0530(5) Uani 1 1 d . . . . .
N8 N 0.77579(7) 0.1799(4) 0.86075(16) 0.0710(7) Uani 1 1 d . . . . .
C1 C 0.53995(6) 0.1501(4) 0.19873(16) 0.0527(6) Uani 1 1 d . . . . .
H1 H 0.5272 0.2304 0.2200 0.063 Uiso 1 1 calc R . . . .
C2 C 0.52395(7) 0.0615(5) 0.11957(17) 0.0599(7) Uani 1 1 d . . . . .
H2 H 0.5007 0.0866 0.0881 0.072 Uiso 1 1 calc R . . . .
C3 C 0.57378(7) -0.0834(4) 0.13336(15) 0.0547(6) Uani 1 1 d . . . . .
H3 H 0.5862 -0.1657 0.1119 0.066 Uiso 1 1 calc R . . . .
C4 C 0.59095(6) 0.0067(3) 0.21239(13) 0.0394(5) Uani 1 1 d . . . . .
C5 C 0.62825(6) -0.0189(3) 0.26254(14) 0.0384(5) Uani 1 1 d . . . . .
C6 C 0.64981(7) -0.1262(4) 0.22344(16) 0.0546(7) Uani 1 1 d . . . . .
H6A H 0.6738 -0.1076 0.2583 0.082 Uiso 1 1 calc GR . . . .
H6B H 0.6451 -0.0809 0.1653 0.082 Uiso 1 1 calc GR . . . .
H6C H 0.6444 -0.2593 0.2216 0.082 Uiso 1 1 calc GR . . . .
C7 C 0.68666(5) 0.0976(3) 0.46589(14) 0.0366(5) Uani 1 1 d . . . . .
C8 C 0.76869(6) 0.0654(3) 0.63322(14) 0.0398(5) Uani 1 1 d . . . . .
C9 C 0.78988(6) -0.0380(4) 0.59223(16) 0.0509(6) Uani 1 1 d . . . . .
H9A H 0.7827 -0.1686 0.5833 0.076 Uiso 1 1 calc GR . . . .
H9B H 0.8138 -0.0317 0.6298 0.076 Uiso 1 1 calc GR . . . .
H9C H 0.7868 0.0195 0.5371 0.076 Uiso 1 1 calc GR . . . .
C10 C 0.78387(6) 0.1100(3) 0.72774(15) 0.0419(5) Uani 1 1 d . . . . .
C11 C 0.76314(7) 0.1435(4) 0.77566(18) 0.0610(7) Uani 1 1 d . . . . .
H11 H 0.7393 0.1403 0.7467 0.073 Uiso 1 1 calc R . . . .
C12 C 0.81017(8) 0.1842(4) 0.89790(19) 0.0628(8) Uani 1 1 d . . . . .
H12 H 0.8204 0.2137 0.9569 0.075 Uiso 1 1 calc R . . . .
C13 C 0.83081(7) 0.1470(4) 0.85241(18) 0.0614(7) Uani 1 1 d . . . . .
H13 H 0.8547 0.1484 0.8820 0.074 Uiso 1 1 calc R . . . .
C14 C 0.58438(7) -0.0217(4) 0.42765(18) 0.0561(7) Uani 1 1 d . . . . .
H14A H 0.5604 -0.0003 0.4170 0.084 Uiso 1 1 calc GR . . . .
H14B H 0.5963 -0.0572 0.4875 0.084 Uiso 1 1 calc GR . . . .
H14C H 0.5865 -0.1220 0.3905 0.084 Uiso 1 1 calc GR . . . .
C15 C 0.60959(7) 0.4846(4) 0.33497(17) 0.0523(6) Uani 1 1 d . . . . .
H15A H 0.6222 0.4604 0.2979 0.078 Uiso 1 1 calc GR . . . .
H15B H 0.6213 0.5809 0.3768 0.078 Uiso 1 1 calc GR . . . .
H15C H 0.5867 0.5274 0.3003 0.078 Uiso 1 1 calc GR . . . .
C16 C 0.56369(7) 0.4355(4) 0.46687(19) 0.0523(6) Uani 1 1 d . . . . .
C17 C 0.54782(9) 0.5562(5) 0.5175(2) 0.0880(11) Uani 1 1 d . . . . .
H17A H 0.5303 0.6362 0.4780 0.132 Uiso 1 1 calc GR . . . .
H17B H 0.5654 0.6339 0.5584 0.132 Uiso 1 1 calc GR . . . .
H17C H 0.5377 0.4755 0.5484 0.132 Uiso 1 1 calc GR . . . .
O3 O 0.5000 0.7104(10) 0.2500 0.192(3) Uani 1 2 d DS TU P . .
C18 C 0.5131(2) 0.6125(13) 0.2009(6) 0.116(3) Uani 0.5 1 d D U . . .
H18A H 0.5098 0.6823 0.1484 0.174 Uiso 0.5 1 calc GR . . . .
H18B H 0.5016 0.4918 0.1862 0.174 Uiso 0.5 1 calc GR . . . .
H18C H 0.5373 0.5925 0.2324 0.174 Uiso 0.5 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 S1 2.5149(6) . ?
Sn1 O2 2.2427(15) . ?
Sn1 N1 2.5440(19) . ?
Sn1 N3 2.3733(16) . ?
Sn1 C14 2.124(2) . ?
Sn1 C15 2.118(2) . ?
S1 C7 1.720(2) . ?
O1 C16 1.238(3) . ?
O2 C16 1.267(3) . ?
N1 C1 1.328(3) . ?
N1 C4 1.342(3) . ?
N2 C2 1.315(4) . ?
N2 C3 1.333(3) . ?
N3 N4 1.372(2) . ?
N3 C5 1.299(3) . ?
N4 C7 1.318(3) . ?
N5 N6 1.370(3) . ?
N5 C7 1.365(3) . ?
N6 C8 1.283(3) . ?
N7 C10 1.334(3) . ?
N7 C13 1.340(3) . ?
N8 C11 1.330(3) . ?
N8 C12 1.333(4) . ?
C1 C2 1.376(4) . ?
C3 C4 1.386(3) . ?
C4 C5 1.475(3) . ?
C5 C6 1.492(3) . ?
C8 C9 1.488(3) . ?
C8 C10 1.484(3) . ?
C10 C11 1.393(4) . ?
C12 C13 1.362(4) . ?
C16 C17 1.507(4) . ?
O3 C18 1.327(8) . ?
O3 C18 1.327(8) 2_655 ?

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
S1 Sn1 N1 142.17(4) . . ?
O2 Sn1 S1 80.49(4) . . ?
O2 Sn1 N1 137.32(6) . . ?
O2 Sn1 N3 156.29(6) . . ?
N3 Sn1 S1 75.79(4) . . ?
N3 Sn1 N1 66.39(6) . . ?
C14 Sn1 S1 99.73(8) . . ?
C14 Sn1 O2 92.42(8) . . ?
C14 Sn1 N1 81.05(9) . . ?
C14 Sn1 N3 91.54(8) . . ?
C15 Sn1 S1 102.50(7) . . ?
C15 Sn1 O2 91.84(8) . . ?
C15 Sn1 N1 81.05(9) . . ?
C15 Sn1 N3 93.28(8) . . ?
C15 Sn1 C14 157.76(11) . . ?
C7 S1 Sn1 98.31(8) . . ?
C16 O2 Sn1 102.60(15) . . ?
C1 N1 Sn1 126.82(16) . . ?
C1 N1 C4 117.9(2) . . ?
C4 N1 Sn1 114.74(14) . . ?
C2 N2 C3 116.2(2) . . ?
N4 N3 Sn1 120.72(12) . . ?
C5 N3 Sn1 123.31(14) . . ?
C5 N3 N4 115.97(17) . . ?
C7 N4 N3 114.55(17) . . ?
C7 N5 N6 120.36(18) . . ?
C8 N6 N5 116.92(19) . . ?
C10 N7 C13 115.9(2) . . ?
C11 N8 C12 115.2(3) . . ?
N1 C1 C2 121.1(2) . . ?
N2 C2 C1 122.5(3) . . ?
N2 C3 C4 122.9(2) . . ?
N1 C4 C3 119.4(2) . . ?
N1 C4 C5 117.98(19) . . ?
C3 C4 C5 122.6(2) . . ?
N3 C5 C4 116.85(18) . . ?
N3 C5 C6 123.3(2) . . ?
C4 C5 C6 119.8(2) . . ?
N4 C7 S1 130.44(17) . . ?
N4 C7 N5 112.26(19) . . ?
N5 C7 S1 117.31(16) . . ?
N6 C8 C9 125.9(2) . . ?
N6 C8 C10 114.7(2) . . ?
C10 C8 C9 119.3(2) . . ?
N7 C10 C8 117.9(2) . . ?
N7 C10 C11 120.5(2) . . ?
C11 C10 C8 121.5(2) . . ?
N8 C11 C10 123.3(3) . . ?
N8 C12 C13 122.2(3) . . ?
N7 C13 C12 122.8(3) . . ?
O1 C16 O2 121.8(2) . . ?
O1 C16 C17 121.4(3) . . ?
O2 C16 C17 116.8(3) . . ?
C18 O3 C18 117.5(10) . 2_655 ?

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1949907'
loop_
_audit_author_name
_audit_author_address
'Jin Wang'
;Zhoukou Normal University
China
;
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H18 N4 O2 S Sn'
_chemical_formula_weight         461.10

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   14.2062(6)
_cell_length_b                   10.5143(4)
_cell_length_c                   26.3152(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8310(10)
_cell_angle_gamma                90.00
_cell_volume                     3860.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.4922
_exptl_absorpt_correction_T_max  0.7805
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19472
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6783
_reflns_number_gt                5713
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0470P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6783
_refine_ls_number_parameters     451
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.781429(17) 0.35833(2) 0.337922(7) 0.05094(9) Uani 1 1 d . . .
S1 S 0.90862(6) 0.50185(8) 0.39325(3) 0.0564(2) Uani 1 1 d . . .
N1 N 0.95645(18) 0.6691(2) 0.48357(9) 0.0440(6) Uani 1 1 d . . .
N2 N 0.88643(18) 0.5826(2) 0.48637(9) 0.0487(6) Uani 1 1 d . . .
H2A H 0.8627 0.5784 0.5141 0.058 Uiso 1 1 calc R . .
N3 N 0.78067(17) 0.4331(2) 0.45365(8) 0.0425(6) Uani 1 1 d . . .
N4 N 0.74507(17) 0.3453(2) 0.41507(8) 0.0404(5) Uani 1 1 d . . .
O1 O 1.08329(19) 0.7826(3) 0.43765(10) 0.0764(7) Uani 1 1 d . . .
H1B H 1.0422 0.7299 0.4408 0.115 Uiso 1 1 calc R . .
O2 O 0.6689(3) 0.2284(3) 0.31986(10) 0.1054(11) Uani 1 1 d U . .
C1 C 1.1008(2) 0.8575(3) 0.48026(14) 0.0609(9) Uani 1 1 d . . .
C2 C 1.1684(3) 0.9551(4) 0.48233(18) 0.0807(12) Uani 1 1 d . . .
H2B H 1.2013 0.9650 0.4552 0.097 Uiso 1 1 calc R . .
C3 C 1.1869(3) 1.0352(4) 0.5234(2) 0.0896(14) Uani 1 1 d . . .
H3B H 1.2315 1.1001 0.5237 0.108 Uiso 1 1 calc R . .
C4 C 1.1411(3) 1.0220(4) 0.56384(19) 0.0823(12) Uani 1 1 d . . .
H4A H 1.1551 1.0763 0.5921 0.099 Uiso 1 1 calc R . .
C5 C 1.0734(3) 0.9271(3) 0.56275(14) 0.0638(9) Uani 1 1 d . . .
H5A H 1.0410 0.9197 0.5902 0.077 Uiso 1 1 calc R . .
C6 C 1.0526(2) 0.8423(3) 0.52150(12) 0.0490(7) Uani 1 1 d . . .
C7 C 0.9798(2) 0.7462(3) 0.52135(12) 0.0459(7) Uani 1 1 d . . .
H7A H 0.9492 0.7403 0.5495 0.055 Uiso 1 1 calc R . .
C8 C 0.8529(2) 0.5024(3) 0.44632(10) 0.0414(7) Uani 1 1 d . . .
C9 C 0.6904(2) 0.2586(3) 0.43046(12) 0.0428(7) Uani 1 1 d . . .
H9A H 0.6840 0.2636 0.4649 0.051 Uiso 1 1 calc R . .
C10 C 0.6399(2) 0.1583(3) 0.40150(11) 0.0443(7) Uani 1 1 d . . .
C11 C 0.5939(2) 0.0700(3) 0.42823(13) 0.0572(8) Uani 1 1 d . . .
H11A H 0.5968 0.0805 0.4636 0.069 Uiso 1 1 calc R . .
C12 C 0.5445(3) -0.0316(3) 0.40372(17) 0.0748(11) Uani 1 1 d . . .
H12A H 0.5149 -0.0898 0.4222 0.090 Uiso 1 1 calc R . .
C13 C 0.5396(3) -0.0459(4) 0.35142(18) 0.0909(13) Uani 1 1 d . . .
H13A H 0.5079 -0.1158 0.3346 0.109 Uiso 1 1 calc R . .
C14 C 0.5804(4) 0.0405(4) 0.32397(16) 0.1011(16) Uani 1 1 d . . .
H14A H 0.5734 0.0307 0.2883 0.121 Uiso 1 1 calc R . .
C15 C 0.6329(3) 0.1446(4) 0.34796(14) 0.0717(11) Uani 1 1 d U . .
C16 C 0.8789(3) 0.2373(4) 0.31119(15) 0.0799(12) Uani 1 1 d . . .
H16A H 0.8444 0.1739 0.2889 0.120 Uiso 1 1 calc R . .
H16B H 0.9188 0.1967 0.3401 0.120 Uiso 1 1 calc R . .
H16C H 0.9181 0.2860 0.2923 0.120 Uiso 1 1 calc R . .
C17 C 0.7014(3) 0.5024(4) 0.29321(16) 0.0910(13) Uani 1 1 d . . .
H17A H 0.6492 0.4646 0.2696 0.137 Uiso 1 1 calc R . .
H17B H 0.7421 0.5476 0.2741 0.137 Uiso 1 1 calc R . .
H17C H 0.6767 0.5604 0.3156 0.137 Uiso 1 1 calc R . .
Sn2 Sn 0.310928(15) 0.238894(18) 0.340654(7) 0.04324(8) Uani 1 1 d . . .
S2 S 0.41926(6) 0.29728(9) 0.42566(3) 0.0589(2) Uani 1 1 d . . .
N5 N 0.43894(18) 0.3715(2) 0.53104(9) 0.0454(6) Uani 1 1 d . . .
N6 N 0.35197(19) 0.4031(3) 0.50287(9) 0.0550(7) Uani 1 1 d . . .
H6A H 0.3108 0.4430 0.5171 0.066 Uiso 1 1 calc R . .
N7 N 0.24456(17) 0.4016(2) 0.42878(9) 0.0462(6) Uani 1 1 d . . .
N8 N 0.22153(17) 0.3728(2) 0.37599(8) 0.0398(5) Uani 1 1 d . . .
O3 O 0.61167(17) 0.2879(3) 0.53566(8) 0.0676(7) Uani 1 1 d . . .
H3C H 0.5573 0.3090 0.5218 0.101 Uiso 1 1 calc R . .
O4 O 0.19280(19) 0.2456(2) 0.28012(10) 0.0746(8) Uani 1 1 d . . .
C18 C 0.6250(2) 0.3133(3) 0.58706(11) 0.0447(7) Uani 1 1 d . . .
C19 C 0.7141(3) 0.2852(3) 0.61699(13) 0.0578(8) Uani 1 1 d . . .
H19A H 0.7632 0.2548 0.6014 0.069 Uiso 1 1 calc R . .
C20 C 0.7290(3) 0.3024(3) 0.66919(13) 0.0597(9) Uani 1 1 d . . .
H20A H 0.7886 0.2829 0.6891 0.072 Uiso 1 1 calc R . .
C21 C 0.6578(3) 0.3479(3) 0.69285(13) 0.0690(10) Uani 1 1 d . . .
H21A H 0.6685 0.3576 0.7286 0.083 Uiso 1 1 calc R . .
C22 C 0.5707(3) 0.3790(3) 0.66345(11) 0.0592(9) Uani 1 1 d . . .
H22A H 0.5233 0.4121 0.6797 0.071 Uiso 1 1 calc R . .
C23 C 0.5509(2) 0.3624(3) 0.60975(10) 0.0418(7) Uani 1 1 d . . .
C24 C 0.4585(2) 0.3962(3) 0.57971(11) 0.0505(8) Uani 1 1 d . . .
H24A H 0.4132 0.4359 0.5956 0.061 Uiso 1 1 calc R . .
C25 C 0.3305(2) 0.3707(3) 0.45165(11) 0.0430(7) Uani 1 1 d . . .
C26 C 0.1469(2) 0.4349(3) 0.35195(11) 0.0452(7) Uani 1 1 d . . .
H26A H 0.1196 0.4928 0.3717 0.054 Uiso 1 1 calc R . .
C27 C 0.1020(2) 0.4240(3) 0.29853(11) 0.0447(7) Uani 1 1 d . . .
C28 C 0.0268(2) 0.5076(3) 0.28015(13) 0.0582(8) Uani 1 1 d . . .
H28A H 0.0096 0.5684 0.3024 0.070 Uiso 1 1 calc R . .
C29 C -0.0222(3) 0.5022(4) 0.23008(14) 0.0677(10) Uani 1 1 d . . .
H29A H -0.0718 0.5590 0.2185 0.081 Uiso 1 1 calc R . .
C30 C 0.0025(3) 0.4120(4) 0.19703(14) 0.0665(10) Uani 1 1 d . . .
H30A H -0.0310 0.4078 0.1631 0.080 Uiso 1 1 calc R . .
C31 C 0.0753(3) 0.3289(3) 0.21335(13) 0.0624(9) Uani 1 1 d . . .
H31A H 0.0916 0.2694 0.1903 0.075 Uiso 1 1 calc R . .
C32 C 0.1264(2) 0.3319(3) 0.26476(12) 0.0517(8) Uani 1 1 d . . .
C33 C 0.4036(3) 0.2978(4) 0.29118(14) 0.0794(12) Uani 1 1 d . . .
H33A H 0.3736 0.2825 0.2559 0.119 Uiso 1 1 calc R . .
H33B H 0.4624 0.2506 0.2991 0.119 Uiso 1 1 calc R . .
H33C H 0.4169 0.3869 0.2961 0.119 Uiso 1 1 calc R . .
C34 C 0.2800(3) 0.0501(3) 0.35856(15) 0.0733(10) Uani 1 1 d . . .
H34A H 0.2382 0.0126 0.3295 0.110 Uiso 1 1 calc R . .
H34B H 0.2492 0.0495 0.3880 0.110 Uiso 1 1 calc R . .
H34C H 0.3385 0.0022 0.3663 0.110 Uiso 1 1 calc R . .


_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 O2 2.088(3) . ?
Sn1 C16 2.097(4) . ?
Sn1 C17 2.114(4) . ?
Sn1 N4 2.191(2) . ?
Sn1 S1 2.5832(9) . ?
S1 C8 1.730(3) . ?
N1 C7 1.277(4) . ?
N1 N2 1.360(3) . ?
N2 C8 1.364(4) . ?
N2 H2A 0.8600 . ?
N3 C8 1.302(4) . ?
N3 N4 1.395(3) . ?
N4 C9 1.310(3) . ?
O1 C1 1.355(4) . ?
O1 H1B 0.8200 . ?
O2 C15 1.315(4) . ?
C1 C6 1.397(5) . ?
C1 C2 1.400(5) . ?
C2 C3 1.356(6) . ?
C2 H2B 0.9300 . ?
C3 C4 1.356(6) . ?
C3 H3B 0.9300 . ?
C4 C5 1.382(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.393(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.446(4) . ?
C7 H7A 0.9300 . ?
C9 C10 1.415(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.399(4) . ?
C10 C15 1.401(4) . ?
C11 C12 1.371(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.373(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.357(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.405(5) . ?
C14 H14A 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
Sn2 O4 2.087(2) . ?
Sn2 C34 2.105(3) . ?
Sn2 C33 2.111(4) . ?
Sn2 N8 2.214(2) . ?
Sn2 S2 2.5407(8) . ?
S2 C25 1.725(3) . ?
N5 C24 1.285(3) . ?
N5 N6 1.357(3) . ?
N6 C25 1.368(3) . ?
N6 H6A 0.8600 . ?
N7 C25 1.297(4) . ?
N7 N8 1.399(3) . ?
N8 C26 1.304(3) . ?
O3 C18 1.357(3) . ?
O3 H3C 0.8200 . ?
O4 C32 1.316(4) . ?
C18 C19 1.390(4) . ?
C18 C23 1.403(4) . ?
C19 C20 1.362(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.371(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.370(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.399(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.444(4) . ?
C24 H24A 0.9300 . ?
C26 C27 1.435(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.398(4) . ?
C27 C32 1.401(4) . ?
C28 C29 1.371(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.376(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.361(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.410(4) . ?
C31 H31A 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sn1 C16 92.98(16) . . ?
O2 Sn1 C17 91.93(17) . . ?
C16 Sn1 C17 124.60(17) . . ?
O2 Sn1 N4 82.33(9) . . ?
C16 Sn1 N4 123.95(13) . . ?
C17 Sn1 N4 111.40(14) . . ?
O2 Sn1 S1 159.19(7) . . ?
C16 Sn1 S1 96.17(13) . . ?
C17 Sn1 S1 98.11(13) . . ?
N4 Sn1 S1 77.05(6) . . ?
C8 S1 Sn1 94.55(10) . . ?
C7 N1 N2 117.9(3) . . ?
N1 N2 C8 121.6(2) . . ?
N1 N2 H2A 119.2 . . ?
C8 N2 H2A 119.2 . . ?
C8 N3 N4 116.8(2) . . ?
C9 N4 N3 113.0(2) . . ?
C9 N4 Sn1 125.90(19) . . ?
N3 N4 Sn1 121.11(17) . . ?
C1 O1 H1B 109.5 . . ?
C15 O2 Sn1 132.3(2) . . ?
O1 C1 C6 122.4(3) . . ?
O1 C1 C2 118.4(4) . . ?
C6 C1 C2 119.1(4) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2B 119.5 . . ?
C1 C2 H2B 119.5 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3B 119.6 . . ?
C2 C3 H3B 119.6 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C5 C6 C1 118.0(3) . . ?
C5 C6 C7 119.8(3) . . ?
C1 C6 C7 122.2(3) . . ?
N1 C7 C6 121.8(3) . . ?
N1 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
N3 C8 N2 113.7(2) . . ?
N3 C8 S1 127.6(2) . . ?
N2 C8 S1 118.7(2) . . ?
N4 C9 C10 128.5(3) . . ?
N4 C9 H9A 115.8 . . ?
C10 C9 H9A 115.8 . . ?
C11 C10 C15 119.1(3) . . ?
C11 C10 C9 117.5(3) . . ?
C15 C10 C9 123.4(3) . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C11 C12 C13 118.8(4) . . ?
C11 C12 H12A 120.6 . . ?
C13 C12 H12A 120.6 . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C13 C14 C15 121.7(4) . . ?
C13 C14 H14A 119.1 . . ?
C15 C14 H14A 119.1 . . ?
O2 C15 C10 122.4(3) . . ?
O2 C15 C14 119.9(3) . . ?
C10 C15 C14 117.6(3) . . ?
Sn1 C16 H16A 109.5 . . ?
Sn1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Sn1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Sn1 C17 H17A 109.5 . . ?
Sn1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Sn1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 Sn2 C34 91.77(13) . . ?
O4 Sn2 C33 91.41(14) . . ?
C34 Sn2 C33 126.53(16) . . ?
O4 Sn2 N8 81.76(9) . . ?
C34 Sn2 N8 110.18(13) . . ?
C33 Sn2 N8 123.09(13) . . ?
O4 Sn2 S2 158.62(7) . . ?
C34 Sn2 S2 98.52(11) . . ?
C33 Sn2 S2 97.32(11) . . ?
N8 Sn2 S2 77.11(6) . . ?
C25 S2 Sn2 95.19(10) . . ?
C24 N5 N6 120.0(3) . . ?
N5 N6 C25 119.2(2) . . ?
N5 N6 H6A 120.4 . . ?
C25 N6 H6A 120.4 . . ?
C25 N7 N8 115.5(2) . . ?
C26 N8 N7 113.0(2) . . ?
C26 N8 Sn2 126.39(19) . . ?
N7 N8 Sn2 120.59(17) . . ?
C18 O3 H3C 109.5 . . ?
C32 O4 Sn2 133.2(2) . . ?
O3 C18 C19 117.7(3) . . ?
O3 C18 C23 121.4(3) . . ?
C19 C18 C23 120.8(3) . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C21 C22 C23 121.9(3) . . ?
C21 C22 H22A 119.0 . . ?
C23 C22 H22A 119.0 . . ?
C22 C23 C18 116.9(3) . . ?
C22 C23 C24 120.8(3) . . ?
C18 C23 C24 122.4(2) . . ?
N5 C24 C23 120.0(3) . . ?
N5 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
N7 C25 N6 114.3(3) . . ?
N7 C25 S2 128.5(2) . . ?
N6 C25 S2 117.3(2) . . ?
N8 C26 C27 127.3(3) . . ?
N8 C26 H26A 116.3 . . ?
C27 C26 H26A 116.3 . . ?
C28 C27 C32 118.7(3) . . ?
C28 C27 C26 117.3(3) . . ?
C32 C27 C26 124.0(3) . . ?
C29 C28 C27 121.6(3) . . ?
C29 C28 H28A 119.2 . . ?
C27 C28 H28A 119.2 . . ?
C28 C29 C30 119.5(3) . . ?
C28 C29 H29A 120.2 . . ?
C30 C29 H29A 120.2 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
O4 C32 C27 122.0(3) . . ?
O4 C32 C31 119.3(3) . . ?
C27 C32 C31 118.7(3) . . ?
Sn2 C33 H33A 109.5 . . ?
Sn2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Sn2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Sn2 C34 H34A 109.5 . . ?
Sn2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Sn2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A N7 0.86 2.34 3.168(3) 161.0 3_666
O1 H1B N1 0.82 1.92 2.636(4) 145.8 .
N6 H6A N3 0.86 2.09 2.939(3) 170.5 3_666
O3 H3C N5 0.82 1.86 2.588(3) 146.6 .
O3 H3C S2 0.82 2.90 3.590(2) 143.4 .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 967523'
loop_
_audit_author_name
_audit_author_address
'Jin Wang'
;Zhoukou Normal University
China
;
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 N4 O3 S Sn'
_chemical_formula_weight         617.31

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   9.3571(4)
_cell_length_b                   17.0983(8)
_cell_length_c                   34.3432(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5494.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    400
_cell_measurement_theta_min      1.79
_cell_measurement_theta_max      26

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6133
_exptl_absorpt_correction_T_max  0.8852
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28633
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9635
_reflns_number_gt                6478
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0195P)²+3.9559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(2)
_refine_ls_number_reflns         9635
_refine_ls_number_parameters     671
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.75726(2) 0.564194(15) 0.144285(8) 0.04163(7) Uani 1 1 d . . .
S1 S 0.84820(12) 0.47589(6) 0.09028(3) 0.0499(3) Uani 1 1 d . . .
O1 O 0.6821(3) 0.66828(15) 0.16729(7) 0.0590(9) Uani 1 1 d . . .
O2 O 1.0595(3) 0.33214(17) 0.02640(7) 0.0754(11) Uani 1 1 d . . .
H2 H 0.9966 0.3643 0.0308 0.113 Uiso 1 1 calc R . .
N1 N 0.8413(3) 0.42287(17) 0.01038(8) 0.0408(9) Uani 1 1 d . . .
N2 N 0.7417(3) 0.47774(18) 0.01872(9) 0.0472(10) Uani 1 1 d . . .
H2A H 0.6844 0.4932 0.0007 0.057 Uiso 1 1 calc R . .
N3 N 0.6282(3) 0.56092(19) 0.05852(8) 0.0443(9) Uani 1 1 d . . .
N4 N 0.6217(3) 0.59930(17) 0.09411(8) 0.0423(9) Uani 1 1 d . . .
C1 C 0.9464(4) 0.3380(2) -0.03651(10) 0.0403(11) Uani 1 1 d . . .
C2 C 0.9441(4) 0.3092(2) -0.07483(10) 0.0495(12) Uani 1 1 d . . .
H2B H 0.8755 0.3281 -0.0920 0.059 Uiso 1 1 calc R . .
C3 C 1.0396(5) 0.2544(2) -0.08766(12) 0.0622(15) Uani 1 1 d . . .
H3A H 1.0361 0.2361 -0.1131 0.075 Uiso 1 1 calc R . .
C4 C 1.1400(5) 0.2272(2) -0.06224(13) 0.0715(16) Uani 1 1 d . . .
H4 H 1.2052 0.1899 -0.0708 0.086 Uiso 1 1 calc R . .
C5 C 1.1479(5) 0.2529(2) -0.02468(13) 0.0703(16) Uani 1 1 d . . .
H5 H 1.2184 0.2335 -0.0082 0.084 Uiso 1 1 calc R . .
C6 C 1.0504(5) 0.3085(2) -0.01085(11) 0.0532(13) Uani 1 1 d . . .
C7 C 0.8443(4) 0.3971(2) -0.02486(10) 0.0409(11) Uani 1 1 d . . .
H7 H 0.7800 0.4167 -0.0430 0.049 Uiso 1 1 calc R . .
C8 C 0.7305(4) 0.5094(2) 0.05553(10) 0.0406(11) Uani 1 1 d . . .
C9 C 0.5233(4) 0.6534(2) 0.09518(11) 0.0521(13) Uani 1 1 d . . .
H9 H 0.4687 0.6582 0.0727 0.063 Uiso 1 1 calc R . .
C10 C 0.4873(4) 0.7063(2) 0.12571(11) 0.0472(12) Uani 1 1 d . . .
C11 C 0.3699(4) 0.7558(2) 0.12082(12) 0.0567(13) Uani 1 1 d . . .
H11 H 0.3166 0.7523 0.0980 0.068 Uiso 1 1 calc R . .
C12 C 0.3317(5) 0.8078(2) 0.14759(14) 0.0759(15) Uani 1 1 d . . .
H12 H 0.2539 0.8404 0.1431 0.091 Uiso 1 1 calc R . .
C13 C 0.4069(5) 0.8138(3) 0.18213(14) 0.0809(17) Uani 1 1 d . . .
H13 H 0.3781 0.8490 0.2012 0.097 Uiso 1 1 calc R . .
C14 C 0.5250(5) 0.7669(2) 0.18793(13) 0.0702(16) Uani 1 1 d . . .
H14 H 0.5780 0.7723 0.2107 0.084 Uiso 1 1 calc R . .
C15 C 0.5668(4) 0.7114(2) 0.16022(11) 0.0488(12) Uani 1 1 d . . .
C16 C 0.6221(4) 0.4893(2) 0.17783(11) 0.0457(12) Uani 1 1 d . . .
C17 C 0.5637(4) 0.4214(2) 0.16206(11) 0.0619(14) Uani 1 1 d . . .
H17 H 0.5881 0.4061 0.1369 0.074 Uiso 1 1 calc R . .
C18 C 0.4704(5) 0.3772(3) 0.18360(13) 0.0761(17) Uani 1 1 d . . .
H18 H 0.4317 0.3318 0.1731 0.091 Uiso 1 1 calc R . .
C19 C 0.4347(5) 0.3996(3) 0.21997(13) 0.0767(17) Uani 1 1 d . . .
H19 H 0.3697 0.3697 0.2341 0.092 Uiso 1 1 calc R . .
C20 C 0.4915(5) 0.4649(3) 0.23653(13) 0.0802(19) Uani 1 1 d . . .
H20 H 0.4671 0.4791 0.2618 0.096 Uiso 1 1 calc R . .
C21 C 0.5866(5) 0.5098(3) 0.21493(12) 0.0653(15) Uani 1 1 d . . .
H21 H 0.6265 0.5545 0.2259 0.078 Uiso 1 1 calc R . .
C22 C 0.9646(4) 0.5912(2) 0.16666(10) 0.0407(11) Uani 1 1 d . . .
C23 C 1.0840(4) 0.5507(2) 0.15502(12) 0.0647(15) Uani 1 1 d . . .
H23 H 1.0750 0.5123 0.1360 0.078 Uiso 1 1 calc R . .
C24 C 1.2161(4) 0.5653(3) 0.17079(12) 0.0668(14) Uani 1 1 d . . .
H24 H 1.2953 0.5373 0.1623 0.080 Uiso 1 1 calc R . .
C25 C 1.2311(5) 0.6202(3) 0.19854(13) 0.0655(15) Uani 1 1 d . . .
H25 H 1.3206 0.6301 0.2092 0.079 Uiso 1 1 calc R . .
C26 C 1.1155(5) 0.6609(3) 0.21084(13) 0.0714(16) Uani 1 1 d . . .
H26 H 1.1268 0.6991 0.2299 0.086 Uiso 1 1 calc R . .
C27 C 0.9810(4) 0.6467(2) 0.19569(11) 0.0535(13) Uani 1 1 d . . .
H27 H 0.9022 0.6742 0.2049 0.064 Uiso 1 1 calc R . .
Sn2 Sn 0.65613(3) 0.065352(16) 0.144519(8) 0.04050(7) Uani 1 1 d . . .
S2 S 0.55887(12) -0.02131(6) 0.09070(3) 0.0483(3) Uani 1 1 d . . .
O3 O 0.3478(3) -0.16831(18) 0.02693(8) 0.0801(11) Uani 1 1 d . . .
H3 H 0.4102 -0.1359 0.0315 0.120 Uiso 1 1 calc R . .
O4 O 0.7349(3) 0.16898(15) 0.16745(8) 0.0575(9) Uani 1 1 d . . .
N5 N 0.5691(3) -0.07868(17) 0.01149(8) 0.0401(9) Uani 1 1 d . . .
N6 N 0.6714(3) -0.02383(18) 0.02039(9) 0.0479(10) Uani 1 1 d . . .
H6 H 0.7310 -0.0096 0.0027 0.057 Uiso 1 1 calc R . .
N7 N 0.7846(3) 0.05790(19) 0.05964(8) 0.0427(9) Uani 1 1 d . . .
N8 N 0.7926(3) 0.09843(17) 0.09472(9) 0.0430(10) Uani 1 1 d . . .
C28 C 0.4634(4) -0.1628(2) -0.03573(10) 0.0417(12) Uani 1 1 d . . .
C29 C 0.4652(4) -0.1911(2) -0.07339(11) 0.0497(13) Uani 1 1 d . . .
H29 H 0.5328 -0.1715 -0.0907 0.060 Uiso 1 1 calc R . .
C30 C 0.3727(5) -0.2461(2) -0.08607(13) 0.0647(15) Uani 1 1 d . . .
H30 H 0.3788 -0.2645 -0.1115 0.078 Uiso 1 1 calc R . .
C31 C 0.2696(5) -0.2747(3) -0.06144(14) 0.0754(17) Uani 1 1 d . . .
H31 H 0.2049 -0.3122 -0.0700 0.091 Uiso 1 1 calc R . .
C32 C 0.2638(5) -0.2468(3) -0.02368(14) 0.0747(17) Uani 1 1 d . . .
H32 H 0.1938 -0.2654 -0.0069 0.090 Uiso 1 1 calc R . .
C33 C 0.3590(5) -0.1925(2) -0.01080(12) 0.0568(14) Uani 1 1 d . . .
C34 C 0.5644(4) -0.1039(2) -0.02375(11) 0.0424(12) Uani 1 1 d . . .
H34 H 0.6277 -0.0835 -0.0420 0.051 Uiso 1 1 calc R . .
C35 C 0.6804(4) 0.0080(2) 0.05601(10) 0.0389(11) Uani 1 1 d . . .
C36 C 0.8907(4) 0.1522(2) 0.09457(10) 0.0459(12) Uani 1 1 d . . .
H36 H 0.9470 0.1549 0.0723 0.055 Uiso 1 1 calc R . .
C37 C 0.9223(4) 0.2071(2) 0.12420(10) 0.0423(11) Uani 1 1 d . . .
C38 C 1.0374(5) 0.2589(2) 0.11747(12) 0.0600(14) Uani 1 1 d . . .
H38 H 1.0938 0.2522 0.0954 0.072 Uiso 1 1 calc R . .
C39 C 1.0675(5) 0.3187(2) 0.14263(14) 0.0763(15) Uani 1 1 d . . .
H39 H 1.1424 0.3531 0.1378 0.092 Uiso 1 1 calc R . .
C40 C 0.9842(6) 0.3263(3) 0.17507(13) 0.0795(18) Uani 1 1 d . . .
H40 H 1.0044 0.3667 0.1923 0.095 Uiso 1 1 calc R . .
C41 C 0.8731(5) 0.2778(2) 0.18344(12) 0.0652(16) Uani 1 1 d . . .
H41 H 0.8184 0.2857 0.2057 0.078 Uiso 1 1 calc R . .
C42 C 0.8423(4) 0.2162(2) 0.15837(11) 0.0446(12) Uani 1 1 d . . .
C43 C 0.7876(4) -0.0120(2) 0.17572(11) 0.0477(13) Uani 1 1 d . . .
C44 C 0.8163(5) -0.0863(2) 0.16407(12) 0.0744(17) Uani 1 1 d . . .
H44 H 0.7734 -0.1053 0.1415 0.089 Uiso 1 1 calc R . .
C45 C 0.9085(7) -0.1352(3) 0.18491(15) 0.110(2) Uani 1 1 d . . .
H45 H 0.9287 -0.1850 0.1756 0.132 Uiso 1 1 calc R . .
C46 C 0.9685(6) -0.1106(3) 0.21858(14) 0.099(2) Uani 1 1 d . . .
H46 H 1.0290 -0.1434 0.2325 0.119 Uiso 1 1 calc R . .
C47 C 0.9392(6) -0.0367(3) 0.23198(14) 0.0850(19) Uani 1 1 d . . .
H47 H 0.9795 -0.0190 0.2551 0.102 Uiso 1 1 calc R . .
C48 C 0.8494(5) 0.0111(3) 0.21077(12) 0.0580(14) Uani 1 1 d . . .
H48 H 0.8294 0.0608 0.2203 0.070 Uiso 1 1 calc R . .
C49 C 0.4490(5) 0.0924(2) 0.16744(10) 0.0468(12) Uani 1 1 d . . .
C50 C 0.4285(5) 0.1538(2) 0.19294(12) 0.0633(15) Uani 1 1 d . . .
H50 H 0.5063 0.1845 0.2000 0.076 Uiso 1 1 calc R . .
C51 C 0.2974(5) 0.1705(3) 0.20807(14) 0.0780(18) Uani 1 1 d . . .
H51 H 0.2868 0.2121 0.2252 0.094 Uiso 1 1 calc R . .
C52 C 0.1822(5) 0.1266(3) 0.19820(13) 0.0759(17) Uani 1 1 d . . .
H52 H 0.0928 0.1384 0.2084 0.091 Uiso 1 1 calc R . .
C53 C 0.1977(5) 0.0648(4) 0.17313(13) 0.0886(18) Uani 1 1 d . . .
H53 H 0.1196 0.0339 0.1665 0.106 Uiso 1 1 calc R . .
C54 C 0.3333(5) 0.0490(3) 0.15765(12) 0.0695(16) Uani 1 1 d . . .
H54 H 0.3440 0.0078 0.1402 0.083 Uiso 1 1 calc R . .
O5 O 0.8544(3) 0.00148(5) -0.04217(5) 0.0746(11) Uani 1 1 d D . .
H5A H 0.9364 -0.0152 -0.0408 0.112 Uiso 1 1 calc R . .
O6 O 0.5595(3) 0.50482(6) -0.04387(4) 0.0806(11) Uani 1 1 d D . .
H6A H 0.4786 0.4865 -0.0446 0.121 Uiso 1 1 calc R . .
C56 C 0.5691(6) 0.56933(9) -0.07020(6) 0.148(3) Uani 1 1 d D . .
H56A H 0.5112 0.5591 -0.0927 0.222 Uiso 1 1 calc R . .
H56B H 0.6668 0.5763 -0.0781 0.222 Uiso 1 1 calc R . .
H56C H 0.5358 0.6159 -0.0575 0.222 Uiso 1 1 calc R . .
C55 C 0.8536(7) 0.07321(7) -0.06354(7) 0.169(3) Uani 1 1 d D . .
H55A H 0.8582 0.0621 -0.0909 0.254 Uiso 1 1 calc R . .
H55B H 0.9347 0.1042 -0.0561 0.254 Uiso 1 1 calc R . .
H55C H 0.7674 0.1015 -0.0579 0.254 Uiso 1 1 calc R . .


_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 O1 2.070(3) . ?
Sn1 C16 2.137(4) . ?
Sn1 C22 2.137(4) . ?
Sn1 N4 2.222(3) . ?
Sn1 S1 2.5384(10) . ?
S1 C8 1.722(4) . ?
O1 C15 1.329(5) . ?
O2 C6 1.345(4) . ?
O2 H2 0.8200 . ?
N1 C7 1.288(4) . ?
N1 N2 1.353(4) . ?
N2 C8 1.379(4) . ?
N2 H2A 0.8600 . ?
N3 C8 1.305(5) . ?
N3 N4 1.389(4) . ?
N4 C9 1.306(5) . ?
C1 C2 1.405(5) . ?
C1 C6 1.407(5) . ?
C1 C7 1.447(5) . ?
C2 C3 1.368(6) . ?
C2 H2B 0.9300 . ?
C3 C4 1.364(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.365(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(6) . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.425(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.398(5) . ?
C10 C15 1.402(5) . ?
C11 C12 1.328(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(5) . ?
C14 H14 0.9300 . ?
C16 C21 1.363(5) . ?
C16 C17 1.393(5) . ?
C17 C18 1.372(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.348(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.361(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.374(5) . ?
C22 C27 1.384(5) . ?
C23 C24 1.372(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.345(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.353(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
Sn2 O4 2.074(3) . ?
Sn2 C43 2.100(4) . ?
Sn2 C49 2.142(4) . ?
Sn2 N8 2.208(3) . ?
Sn2 S2 2.5377(10) . ?
S2 C35 1.721(4) . ?
O3 C33 1.364(5) . ?
O3 H3 0.8200 . ?
O4 C42 1.326(5) . ?
N5 C34 1.285(4) . ?
N5 N6 1.374(4) . ?
N6 C35 1.341(4) . ?
N6 H6 0.8600 . ?
N7 C35 1.302(5) . ?
N7 N8 1.392(4) . ?
N8 C36 1.299(5) . ?
C28 C29 1.381(5) . ?
C28 C33 1.395(6) . ?
C28 C34 1.442(5) . ?
C29 C30 1.350(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.383(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.361(6) . ?
C32 H32 0.9300 . ?
C34 H34 0.9300 . ?
C36 C37 1.417(5) . ?
C36 H36 0.9300 . ?
C37 C42 1.400(5) . ?
C37 C38 1.413(5) . ?
C38 C39 1.368(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.366(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.360(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.391(5) . ?
C41 H41 0.9300 . ?
C43 C44 1.359(6) . ?
C43 C48 1.393(5) . ?
C44 C45 1.398(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.352(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.372(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.380(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.354(6) . ?
C49 C50 1.380(5) . ?
C50 C51 1.363(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.356(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.370(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.402(6) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
O5 C55 1.4293(9) . ?
O5 H5A 0.8200 . ?
O6 C56 1.4293(10) . ?
O6 H6A 0.8200 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sn1 C16 96.19(13) . . ?
O1 Sn1 C22 89.16(12) . . ?
C16 Sn1 C22 118.24(14) . . ?
O1 Sn1 N4 82.52(10) . . ?
C16 Sn1 N4 104.00(13) . . ?
C22 Sn1 N4 137.61(12) . . ?
O1 Sn1 S1 154.70(8) . . ?
C16 Sn1 S1 103.66(11) . . ?
C22 Sn1 S1 94.99(10) . . ?
N4 Sn1 S1 77.61(8) . . ?
C8 S1 Sn1 95.41(13) . . ?
C15 O1 Sn1 133.1(2) . . ?
C6 O2 H2 109.5 . . ?
C7 N1 N2 116.9(3) . . ?
N1 N2 C8 121.3(3) . . ?
N1 N2 H2A 119.4 . . ?
C8 N2 H2A 119.4 . . ?
C8 N3 N4 114.9(3) . . ?
C9 N4 N3 113.0(3) . . ?
C9 N4 Sn1 124.9(3) . . ?
N3 N4 Sn1 122.0(2) . . ?
C2 C1 C6 118.1(3) . . ?
C2 C1 C7 119.6(3) . . ?
C6 C1 C7 122.3(3) . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 H2B 118.9 . . ?
C1 C2 H2B 118.9 . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C3 C4 C5 122.2(4) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
O2 C6 C5 119.1(4) . . ?
O2 C6 C1 122.1(4) . . ?
C5 C6 C1 118.8(4) . . ?
N1 C7 C1 120.9(3) . . ?
N1 C7 H7 119.6 . . ?
C1 C7 H7 119.6 . . ?
N3 C8 N2 113.1(3) . . ?
N3 C8 S1 129.7(3) . . ?
N2 C8 S1 117.1(3) . . ?
N4 C9 C10 129.6(4) . . ?
N4 C9 H9 115.2 . . ?
C10 C9 H9 115.2 . . ?
C11 C10 C15 118.7(4) . . ?
C11 C10 C9 118.8(4) . . ?
C15 C10 C9 122.4(4) . . ?
C12 C11 C10 122.3(4) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 121.3(4) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
O1 C15 C14 118.6(4) . . ?
O1 C15 C10 123.4(3) . . ?
C14 C15 C10 118.0(4) . . ?
C21 C16 C17 118.9(4) . . ?
C21 C16 Sn1 119.6(3) . . ?
C17 C16 Sn1 121.5(3) . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 121.5(5) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C21 118.7(4) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C16 C21 C20 120.8(4) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C27 117.7(4) . . ?
C23 C22 Sn1 121.6(3) . . ?
C27 C22 Sn1 120.5(3) . . ?
C24 C23 C22 121.7(4) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 121.3(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C22 C27 H27 120.3 . . ?
O4 Sn2 C43 97.83(13) . . ?
O4 Sn2 C49 89.87(13) . . ?
C43 Sn2 C49 118.57(14) . . ?
O4 Sn2 N8 82.52(11) . . ?
C43 Sn2 N8 102.59(13) . . ?
C49 Sn2 N8 138.81(12) . . ?
O4 Sn2 S2 154.51(8) . . ?
C43 Sn2 S2 102.35(11) . . ?
C49 Sn2 S2 93.96(10) . . ?
N8 Sn2 S2 78.05(8) . . ?
C35 S2 Sn2 95.59(13) . . ?
C33 O3 H3 109.5 . . ?
C42 O4 Sn2 134.4(2) . . ?
C34 N5 N6 117.5(3) . . ?
C35 N6 N5 121.5(3) . . ?
C35 N6 H6 119.2 . . ?
N5 N6 H6 119.2 . . ?
C35 N7 N8 116.7(3) . . ?
C36 N8 N7 112.7(3) . . ?
C36 N8 Sn2 126.4(3) . . ?
N7 N8 Sn2 120.8(2) . . ?
C29 C28 C33 117.1(4) . . ?
C29 C28 C34 120.3(3) . . ?
C33 C28 C34 122.6(3) . . ?
C30 C29 C28 122.6(4) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 118.9(4) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C33 C32 C31 121.0(4) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 O3 117.7(4) . . ?
C32 C33 C28 120.5(4) . . ?
O3 C33 C28 121.8(4) . . ?
N5 C34 C28 121.7(3) . . ?
N5 C34 H34 119.1 . . ?
C28 C34 H34 119.1 . . ?
N7 C35 N6 113.6(3) . . ?
N7 C35 S2 128.2(3) . . ?
N6 C35 S2 118.2(3) . . ?
N8 C36 C37 127.9(4) . . ?
N8 C36 H36 116.1 . . ?
C37 C36 H36 116.1 . . ?
C42 C37 C38 118.4(3) . . ?
C42 C37 C36 124.3(4) . . ?
C38 C37 C36 117.2(3) . . ?
C39 C38 C37 121.5(4) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 C38 117.9(4) . . ?
C40 C39 H39 121.0 . . ?
C38 C39 H39 121.0 . . ?
C41 C40 C39 123.4(4) . . ?
C41 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?
C40 C41 C42 119.3(4) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
O4 C42 C41 118.2(4) . . ?
O4 C42 C37 122.3(3) . . ?
C41 C42 C37 119.5(4) . . ?
C44 C43 C48 115.9(4) . . ?
C44 C43 Sn2 123.7(3) . . ?
C48 C43 Sn2 120.4(3) . . ?
C43 C44 C45 122.0(4) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 119.4(5) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C48 119.3(5) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C47 C48 C43 122.8(4) . . ?
C47 C48 H48 118.6 . . ?
C43 C48 H48 118.6 . . ?
C54 C49 C50 117.5(4) . . ?
C54 C49 Sn2 120.9(3) . . ?
C50 C49 Sn2 121.5(3) . . ?
C51 C50 C49 121.8(4) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C52 C51 C50 120.3(5) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 120.0(5) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 118.8(5) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C49 C54 C53 121.6(4) . . ?
C49 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C55 O5 H5A 109.5 . . ?
C56 O6 H6A 109.5 . . ?
O6 C56 H56A 109.5 . . ?
O6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O5 C55 H55A 109.5 . . ?
O5 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O5 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 N1 0.82 1.90 2.623(4) 146.5 .
N2 H2A O6 0.86 1.94 2.782(4) 167.5 .
O3 H3 N5 0.82 1.91 2.630(4) 146.2 .
N6 H6 O5 0.86 1.93 2.781(4) 167.8 .
O5 H5A N3 0.82 2.05 2.831(4) 159.3 3
O6 H6A N7 0.82 2.03 2.839(4) 167.1 3_455

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.069
