# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1814512'
_audit_update_record             
;
2018-01-03 deposited with the CCDC.
2018-03-06 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         'C30 H56 N6 Sn'
_chemical_formula_sum            'C30 H56 N6 Sn'
_chemical_formula_weight         619.49

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'

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

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

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

_cell_length_a                   9.5182(2)
_cell_length_b                   13.6548(2)
_cell_length_c                   13.9233(2)
_cell_angle_alpha                104.6350(10)
_cell_angle_beta                 106.6654(9)
_cell_angle_gamma                101.5741(9)
_cell_volume                     1602.89(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17802
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.824
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_diffrn_ambient_temperature      150(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  'Nonius Kappa CCD'
_diffrn_measurement_method       '195 2.0 degree images with ω scans'
_diffrn_reflns_number            25814
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.613
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7327
_reflns_number_gt                6925
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_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)+(0.0258P)²+0.6815P] 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         7327
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0534
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.79923(2) 0.21487(2) 0.11672(2) 0.02037(4) Uani 1 1 d . . . . .
N1 N 0.37419(16) 0.24152(13) 0.09288(11) 0.0326(3) Uani 1 1 d . . . . .
N2 N 1.20019(14) 0.37783(10) 0.36779(10) 0.0254(3) Uani 1 1 d . . . . .
N11 N 0.60463(14) 0.29664(10) 0.05418(9) 0.0217(2) Uani 1 1 d . . . . .
N12 N 0.61315(14) 0.21827(10) 0.17792(9) 0.0216(2) Uani 1 1 d . . . . .
N21 N 0.97870(13) 0.22308(9) 0.28439(9) 0.0203(2) Uani 1 1 d . . . . .
N22 N 0.97771(14) 0.36109(9) 0.22495(10) 0.0228(2) Uani 1 1 d . . . . .
C1 C 0.2944(2) 0.3130(2) 0.05856(15) 0.0490(5) Uani 1 1 d . . . . .
H1A H 0.242899 0.285177 -0.018798 0.074 Uiso 1 1 calc R U . . .
H1B H 0.368178 0.382712 0.078801 0.074 Uiso 1 1 calc R U . . .
H1C H 0.218010 0.319792 0.092375 0.074 Uiso 1 1 calc R U . . .
C2 C 0.2745(2) 0.1409(2) 0.08230(16) 0.0496(5) Uani 1 1 d . . . . .
H2A H 0.194630 0.111506 0.011392 0.074 Uiso 1 1 calc R U . . .
H2B H 0.226529 0.151662 0.136185 0.074 Uiso 1 1 calc R U . . .
H2C H 0.334916 0.091579 0.092174 0.074 Uiso 1 1 calc R U . . .
C3 C 1.24745(19) 0.37572(13) 0.47526(12) 0.0306(3) Uani 1 1 d . . . . .
H3A H 1.156550 0.354043 0.493402 0.046 Uiso 1 1 calc R U . . .
H3B H 1.311094 0.446486 0.524152 0.046 Uiso 1 1 calc R U . . .
H3C H 1.306795 0.325186 0.481185 0.046 Uiso 1 1 calc R U . . .
C4 C 1.32026(18) 0.42820(13) 0.33628(13) 0.0288(3) Uani 1 1 d . . . . .
H4A H 1.396178 0.388961 0.339258 0.043 Uiso 1 1 calc R U . . .
H4B H 1.370279 0.501216 0.384638 0.043 Uiso 1 1 calc R U . . .
H4C H 1.275600 0.428530 0.263630 0.043 Uiso 1 1 calc R U . . .
C11 C 0.52790(17) 0.25371(11) 0.10717(11) 0.0219(3) Uani 1 1 d . . . . .
C111 C 0.52426(17) 0.29050(11) -0.05570(11) 0.0219(3) Uani 1 1 d . . . . .
H111 H 0.440141 0.324215 -0.055986 0.026 Uiso 1 1 calc R U . . .
C112 C 0.63603(19) 0.35279(14) -0.09303(13) 0.0330(4) Uani 1 1 d . . . . .
H11A H 0.724814 0.324321 -0.087059 0.040 Uiso 1 1 calc R U . . .
H11B H 0.674664 0.427748 -0.046455 0.040 Uiso 1 1 calc R U . . .
C113 C 0.5607(2) 0.34708(16) -0.20856(14) 0.0415(4) Uani 1 1 d . . . . .
H11C H 0.479558 0.383008 -0.213059 0.050 Uiso 1 1 calc R U . . .
H11D H 0.638553 0.384776 -0.231367 0.050 Uiso 1 1 calc R U . . .
C114 C 0.4908(2) 0.23307(17) -0.28263(13) 0.0406(4) Uani 1 1 d . . . . .
H11E H 0.573229 0.199206 -0.284140 0.049 Uiso 1 1 calc R U . . .
H11F H 0.437789 0.231837 -0.355566 0.049 Uiso 1 1 calc R U . . .
C115 C 0.37707(19) 0.17121(13) -0.24598(12) 0.0308(3) Uani 1 1 d . . . . .
H11G H 0.337124 0.096331 -0.292829 0.037 Uiso 1 1 calc R U . . .
H11H H 0.289334 0.200740 -0.251387 0.037 Uiso 1 1 calc R U . . .
C116 C 0.4532(2) 0.17662(13) -0.13110(12) 0.0300(3) Uani 1 1 d . . . . .
H11I H 0.375638 0.138681 -0.108194 0.036 Uiso 1 1 calc R U . . .
H11J H 0.533990 0.140470 -0.127380 0.036 Uiso 1 1 calc R U . . .
C121 C 0.58215(16) 0.21002(11) 0.27305(11) 0.0215(3) Uani 1 1 d . . . . .
H121 H 0.474940 0.212777 0.263397 0.026 Uiso 1 1 calc R U . . .
C122 C 0.59400(19) 0.10473(12) 0.28817(12) 0.0260(3) Uani 1 1 d . . . . .
H12A H 0.696783 0.097930 0.291564 0.031 Uiso 1 1 calc R U . . .
H12B H 0.516528 0.045830 0.226315 0.031 Uiso 1 1 calc R U . . .
C123 C 0.5684(2) 0.09625(14) 0.38994(14) 0.0343(4) Uani 1 1 d . . . . .
H12C H 0.461364 0.094376 0.382956 0.041 Uiso 1 1 calc R U . . .
H12D H 0.583705 0.029271 0.399619 0.041 Uiso 1 1 calc R U . . .
C124 C 0.6778(2) 0.18886(15) 0.48679(13) 0.0348(4) Uani 1 1 d . . . . .
H12E H 0.784424 0.186286 0.498587 0.042 Uiso 1 1 calc R U . . .
H12F H 0.654004 0.183342 0.550284 0.042 Uiso 1 1 calc R U . . .
C125 C 0.6643(2) 0.29387(14) 0.47198(12) 0.0328(4) Uani 1 1 d . . . . .
H12G H 0.740368 0.353045 0.534234 0.039 Uiso 1 1 calc R U . . .
H12H H 0.560657 0.299519 0.467507 0.039 Uiso 1 1 calc R U . . .
C126 C 0.69162(18) 0.30272(12) 0.37115(12) 0.0266(3) Uani 1 1 d . . . . .
H12I H 0.677197 0.369935 0.361662 0.032 Uiso 1 1 calc R U . . .
H12J H 0.798817 0.304352 0.378811 0.032 Uiso 1 1 calc R U . . .
C21 C 1.05402(16) 0.32046(11) 0.29433(11) 0.0203(3) Uani 1 1 d . . . . .
C211 C 1.06402(16) 0.14919(11) 0.31226(11) 0.0202(3) Uani 1 1 d . . . . .
H211 H 1.175186 0.181832 0.327070 0.024 Uiso 1 1 calc R U . . .
C212 C 1.00458(17) 0.04605(11) 0.21766(12) 0.0240(3) Uani 1 1 d . . . . .
H21A H 0.894396 0.013330 0.202286 0.029 Uiso 1 1 calc R U . . .
H21B H 1.014520 0.062343 0.154126 0.029 Uiso 1 1 calc R U . . .
C213 C 1.0932(2) -0.03256(13) 0.23978(14) 0.0321(3) Uani 1 1 d . . . . .
H21C H 1.047363 -0.099600 0.179062 0.038 Uiso 1 1 calc R U . . .
H21D H 1.200909 -0.003339 0.246579 0.038 Uiso 1 1 calc R U . . .
C214 C 1.0907(2) -0.05536(13) 0.34118(15) 0.0357(4) Uani 1 1 d . . . . .
H21E H 0.985297 -0.096033 0.329810 0.043 Uiso 1 1 calc R U . . .
H21F H 1.159200 -0.099399 0.357467 0.043 Uiso 1 1 calc R U . . .
C215 C 1.14200(18) 0.04597(13) 0.43489(13) 0.0299(3) Uani 1 1 d . . . . .
H21G H 1.251989 0.081739 0.452825 0.036 Uiso 1 1 calc R U . . .
H21H H 1.130003 0.028454 0.497443 0.036 Uiso 1 1 calc R U . . .
C216 C 1.04777(18) 0.12110(13) 0.40953(12) 0.0258(3) Uani 1 1 d . . . . .
H21I H 1.083801 0.186618 0.471539 0.031 Uiso 1 1 calc R U . . .
H21J H 0.938390 0.086866 0.395116 0.031 Uiso 1 1 calc R U . . .
C221 C 1.00219(16) 0.47470(11) 0.24521(11) 0.0221(3) Uani 1 1 d . . . . .
H221 H 1.105385 0.513370 0.301599 0.026 Uiso 1 1 calc R U . . .
C222 C 0.88044(18) 0.51027(12) 0.28520(12) 0.0254(3) Uani 1 1 d . . . . .
H22A H 0.777164 0.465876 0.234304 0.030 Uiso 1 1 calc R U . . .
H22B H 0.891872 0.499446 0.354389 0.030 Uiso 1 1 calc R U . . .
C223 C 0.89358(19) 0.62674(12) 0.29826(12) 0.0266(3) Uani 1 1 d . . . . .
H22C H 0.809412 0.645378 0.319982 0.032 Uiso 1 1 calc R U . . .
H22D H 0.992246 0.671987 0.354734 0.032 Uiso 1 1 calc R U . . .
C224 C 0.88506(19) 0.64729(12) 0.19468(12) 0.0270(3) Uani 1 1 d . . . . .
H22E H 0.896600 0.723321 0.205066 0.032 Uiso 1 1 calc R U . . .
H22F H 0.783364 0.605910 0.139605 0.032 Uiso 1 1 calc R U . . .
C225 C 1.01051(19) 0.61639(12) 0.15726(13) 0.0285(3) Uani 1 1 d . . . . .
H22G H 1.112225 0.662181 0.209423 0.034 Uiso 1 1 calc R U . . .
H22H H 1.000076 0.627763 0.088393 0.034 Uiso 1 1 calc R U . . .
C226 C 1.00058(18) 0.50043(12) 0.14456(12) 0.0242(3) Uani 1 1 d . . . . .
H22I H 0.904990 0.454586 0.085316 0.029 Uiso 1 1 calc R U . . .
H22J H 1.088253 0.484431 0.125923 0.029 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 N12 2.1780(12) . ?
Sn1 N22 2.1895(12) . ?
Sn1 N11 2.4149(12) . ?
Sn1 N21 2.4258(12) . ?
N1 C11 1.3880(19) . ?
N1 C1 1.444(2) . ?
N1 C2 1.451(3) . ?
N2 C21 1.3918(18) . ?
N2 C3 1.4433(19) . ?
N2 C4 1.448(2) . ?
N11 C11 1.3330(19) . ?
N11 C111 1.4735(17) . ?
N12 C11 1.3428(18) . ?
N12 C121 1.4630(17) . ?
N21 C21 1.3300(18) . ?
N21 C211 1.4743(17) . ?
N22 C21 1.3412(18) . ?
N22 C221 1.4617(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C111 C112 1.517(2) . ?
C111 C116 1.524(2) . ?
C111 H111 1.0000 . ?
C112 C113 1.536(2) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 C114 1.520(3) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C114 C115 1.521(2) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C115 C116 1.531(2) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C121 C122 1.526(2) . ?
C121 C126 1.528(2) . ?
C121 H121 1.0000 . ?
C122 C123 1.533(2) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C123 C124 1.519(3) . ?
C123 H12C 0.9900 . ?
C123 H12D 0.9900 . ?
C124 C125 1.524(2) . ?
C124 H12E 0.9900 . ?
C124 H12F 0.9900 . ?
C125 C126 1.528(2) . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C126 H12I 0.9900 . ?
C126 H12J 0.9900 . ?
C211 C212 1.534(2) . ?
C211 C216 1.5375(19) . ?
C211 H211 1.0000 . ?
C212 C213 1.530(2) . ?
C212 H21A 0.9900 . ?
C212 H21B 0.9900 . ?
C213 C214 1.526(2) . ?
C213 H21C 0.9900 . ?
C213 H21D 0.9900 . ?
C214 C215 1.519(3) . ?
C214 H21E 0.9900 . ?
C214 H21F 0.9900 . ?
C215 C216 1.534(2) . ?
C215 H21G 0.9900 . ?
C215 H21H 0.9900 . ?
C216 H21I 0.9900 . ?
C216 H21J 0.9900 . ?
C221 C226 1.5252(19) . ?
C221 C222 1.532(2) . ?
C221 H221 1.0000 . ?
C222 C223 1.529(2) . ?
C222 H22A 0.9900 . ?
C222 H22B 0.9900 . ?
C223 C224 1.520(2) . ?
C223 H22C 0.9900 . ?
C223 H22D 0.9900 . ?
C224 C225 1.524(2) . ?
C224 H22E 0.9900 . ?
C224 H22F 0.9900 . ?
C225 C226 1.529(2) . ?
C225 H22G 0.9900 . ?
C225 H22H 0.9900 . ?
C226 H22I 0.9900 . ?
C226 H22J 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Sn1 N22 102.54(5) . . ?
N12 Sn1 N11 58.03(4) . . ?
N22 Sn1 N11 96.83(4) . . ?
N12 Sn1 N21 93.15(4) . . ?
N22 Sn1 N21 57.86(4) . . ?
N11 Sn1 N21 138.39(4) . . ?
C11 N1 C1 122.95(15) . . ?
C11 N1 C2 120.45(15) . . ?
C1 N1 C2 114.42(16) . . ?
C21 N2 C3 121.63(13) . . ?
C21 N2 C4 121.65(12) . . ?
C3 N2 C4 115.96(13) . . ?
C11 N11 C111 120.36(12) . . ?
C11 N11 Sn1 87.76(8) . . ?
C111 N11 Sn1 128.30(9) . . ?
C11 N12 C121 123.16(12) . . ?
C11 N12 Sn1 97.96(9) . . ?
C121 N12 Sn1 137.85(9) . . ?
C21 N21 C211 120.13(12) . . ?
C21 N21 Sn1 88.02(8) . . ?
C211 N21 Sn1 131.24(9) . . ?
C21 N22 C221 123.48(12) . . ?
C21 N22 Sn1 98.21(9) . . ?
C221 N22 Sn1 136.60(9) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N11 C11 N12 113.48(13) . . ?
N11 C11 N1 126.18(13) . . ?
N12 C11 N1 120.31(13) . . ?
N11 C111 C112 109.03(12) . . ?
N11 C111 C116 112.33(12) . . ?
C112 C111 C116 110.46(13) . . ?
N11 C111 H111 108.3 . . ?
C112 C111 H111 108.3 . . ?
C116 C111 H111 108.3 . . ?
C111 C112 C113 111.77(13) . . ?
C111 C112 H11A 109.3 . . ?
C113 C112 H11A 109.3 . . ?
C111 C112 H11B 109.3 . . ?
C113 C112 H11B 109.3 . . ?
H11A C112 H11B 107.9 . . ?
C114 C113 C112 111.38(15) . . ?
C114 C113 H11C 109.4 . . ?
C112 C113 H11C 109.4 . . ?
C114 C113 H11D 109.4 . . ?
C112 C113 H11D 109.4 . . ?
H11C C113 H11D 108.0 . . ?
C113 C114 C115 110.66(14) . . ?
C113 C114 H11E 109.5 . . ?
C115 C114 H11E 109.5 . . ?
C113 C114 H11F 109.5 . . ?
C115 C114 H11F 109.5 . . ?
H11E C114 H11F 108.1 . . ?
C114 C115 C116 110.90(14) . . ?
C114 C115 H11G 109.5 . . ?
C116 C115 H11G 109.5 . . ?
C114 C115 H11H 109.5 . . ?
C116 C115 H11H 109.5 . . ?
H11G C115 H11H 108.0 . . ?
C111 C116 C115 111.94(13) . . ?
C111 C116 H11I 109.2 . . ?
C115 C116 H11I 109.2 . . ?
C111 C116 H11J 109.2 . . ?
C115 C116 H11J 109.2 . . ?
H11I C116 H11J 107.9 . . ?
N12 C121 C122 110.64(12) . . ?
N12 C121 C126 110.77(12) . . ?
C122 C121 C126 110.62(12) . . ?
N12 C121 H121 108.2 . . ?
C122 C121 H121 108.2 . . ?
C126 C121 H121 108.2 . . ?
C121 C122 C123 111.56(13) . . ?
C121 C122 H12A 109.3 . . ?
C123 C122 H12A 109.3 . . ?
C121 C122 H12B 109.3 . . ?
C123 C122 H12B 109.3 . . ?
H12A C122 H12B 108.0 . . ?
C124 C123 C122 111.54(14) . . ?
C124 C123 H12C 109.3 . . ?
C122 C123 H12C 109.3 . . ?
C124 C123 H12D 109.3 . . ?
C122 C123 H12D 109.3 . . ?
H12C C123 H12D 108.0 . . ?
C123 C124 C125 110.83(13) . . ?
C123 C124 H12E 109.5 . . ?
C125 C124 H12E 109.5 . . ?
C123 C124 H12F 109.5 . . ?
C125 C124 H12F 109.5 . . ?
H12E C124 H12F 108.1 . . ?
C124 C125 C126 111.03(13) . . ?
C124 C125 H12G 109.4 . . ?
C126 C125 H12G 109.4 . . ?
C124 C125 H12H 109.4 . . ?
C126 C125 H12H 109.4 . . ?
H12G C125 H12H 108.0 . . ?
C121 C126 C125 111.60(13) . . ?
C121 C126 H12I 109.3 . . ?
C125 C126 H12I 109.3 . . ?
C121 C126 H12J 109.3 . . ?
C125 C126 H12J 109.3 . . ?
H12I C126 H12J 108.0 . . ?
N21 C21 N22 114.16(12) . . ?
N21 C21 N2 124.94(12) . . ?
N22 C21 N2 120.89(13) . . ?
N21 C211 C212 109.02(11) . . ?
N21 C211 C216 113.47(12) . . ?
C212 C211 C216 107.97(12) . . ?
N21 C211 H211 108.8 . . ?
C212 C211 H211 108.8 . . ?
C216 C211 H211 108.8 . . ?
C213 C212 C211 111.66(12) . . ?
C213 C212 H21A 109.3 . . ?
C211 C212 H21A 109.3 . . ?
C213 C212 H21B 109.3 . . ?
C211 C212 H21B 109.3 . . ?
H21A C212 H21B 107.9 . . ?
C214 C213 C212 111.71(14) . . ?
C214 C213 H21C 109.3 . . ?
C212 C213 H21C 109.3 . . ?
C214 C213 H21D 109.3 . . ?
C212 C213 H21D 109.3 . . ?
H21C C213 H21D 107.9 . . ?
C215 C214 C213 111.70(13) . . ?
C215 C214 H21E 109.3 . . ?
C213 C214 H21E 109.3 . . ?
C215 C214 H21F 109.3 . . ?
C213 C214 H21F 109.3 . . ?
H21E C214 H21F 107.9 . . ?
C214 C215 C216 111.12(13) . . ?
C214 C215 H21G 109.4 . . ?
C216 C215 H21G 109.4 . . ?
C214 C215 H21H 109.4 . . ?
C216 C215 H21H 109.4 . . ?
H21G C215 H21H 108.0 . . ?
C215 C216 C211 110.42(12) . . ?
C215 C216 H21I 109.6 . . ?
C211 C216 H21I 109.6 . . ?
C215 C216 H21J 109.6 . . ?
C211 C216 H21J 109.6 . . ?
H21I C216 H21J 108.1 . . ?
N22 C221 C226 109.75(12) . . ?
N22 C221 C222 110.44(12) . . ?
C226 C221 C222 111.31(12) . . ?
N22 C221 H221 108.4 . . ?
C226 C221 H221 108.4 . . ?
C222 C221 H221 108.4 . . ?
C223 C222 C221 112.07(12) . . ?
C223 C222 H22A 109.2 . . ?
C221 C222 H22A 109.2 . . ?
C223 C222 H22B 109.2 . . ?
C221 C222 H22B 109.2 . . ?
H22A C222 H22B 107.9 . . ?
C224 C223 C222 110.53(12) . . ?
C224 C223 H22C 109.5 . . ?
C222 C223 H22C 109.5 . . ?
C224 C223 H22D 109.5 . . ?
C222 C223 H22D 109.5 . . ?
H22C C223 H22D 108.1 . . ?
C223 C224 C225 110.91(13) . . ?
C223 C224 H22E 109.5 . . ?
C225 C224 H22E 109.5 . . ?
C223 C224 H22F 109.5 . . ?
C225 C224 H22F 109.5 . . ?
H22E C224 H22F 108.0 . . ?
C224 C225 C226 111.08(12) . . ?
C224 C225 H22G 109.4 . . ?
C226 C225 H22G 109.4 . . ?
C224 C225 H22H 109.4 . . ?
C226 C225 H22H 109.4 . . ?
H22G C225 H22H 108.0 . . ?
C221 C226 C225 112.41(12) . . ?
C221 C226 H22I 109.1 . . ?
C225 C226 H22I 109.1 . . ?
C221 C226 H22J 109.1 . . ?
C225 C226 H22J 109.1 . . ?
H22I C226 H22J 107.9 . . ?

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
C111 N11 C11 N12 149.10(13) . . . . ?
Sn1 N11 C11 N12 15.00(12) . . . . ?
C111 N11 C11 N1 -29.2(2) . . . . ?
Sn1 N11 C11 N1 -163.28(15) . . . . ?
C121 N12 C11 N11 153.45(13) . . . . ?
Sn1 N12 C11 N11 -16.83(13) . . . . ?
C121 N12 C11 N1 -28.2(2) . . . . ?
Sn1 N12 C11 N1 161.56(12) . . . . ?
C1 N1 C11 N11 -30.2(2) . . . . ?
C2 N1 C11 N11 132.12(17) . . . . ?
C1 N1 C11 N12 151.65(16) . . . . ?
C2 N1 C11 N12 -46.1(2) . . . . ?
C11 N11 C111 C112 175.62(14) . . . . ?
Sn1 N11 C111 C112 -70.50(15) . . . . ?
C11 N11 C111 C116 -61.60(18) . . . . ?
Sn1 N11 C111 C116 52.28(16) . . . . ?
N11 C111 C112 C113 178.38(15) . . . . ?
C116 C111 C112 C113 54.49(19) . . . . ?
C111 C112 C113 C114 -55.5(2) . . . . ?
C112 C113 C114 C115 55.8(2) . . . . ?
C113 C114 C115 C116 -56.1(2) . . . . ?
N11 C111 C116 C115 -177.09(13) . . . . ?
C112 C111 C116 C115 -55.12(18) . . . . ?
C114 C115 C116 C111 56.24(19) . . . . ?
C11 N12 C121 C122 135.63(14) . . . . ?
Sn1 N12 C121 C122 -58.80(18) . . . . ?
C11 N12 C121 C126 -101.32(16) . . . . ?
Sn1 N12 C121 C126 64.25(17) . . . . ?
N12 C121 C122 C123 177.67(13) . . . . ?
C126 C121 C122 C123 54.53(17) . . . . ?
C121 C122 C123 C124 -55.28(18) . . . . ?
C122 C123 C124 C125 55.64(18) . . . . ?
C123 C124 C125 C126 -56.04(19) . . . . ?
N12 C121 C126 C125 -178.32(12) . . . . ?
C122 C121 C126 C125 -55.26(16) . . . . ?
C124 C125 C126 C121 56.25(18) . . . . ?
C211 N21 C21 N22 149.94(13) . . . . ?
Sn1 N21 C21 N22 11.98(12) . . . . ?
C211 N21 C21 N2 -29.1(2) . . . . ?
Sn1 N21 C21 N2 -167.06(13) . . . . ?
C221 N22 C21 N21 153.89(13) . . . . ?
Sn1 N22 C21 N21 -13.43(13) . . . . ?
C221 N22 C21 N2 -27.0(2) . . . . ?
Sn1 N22 C21 N2 165.65(11) . . . . ?
C3 N2 C21 N21 -39.9(2) . . . . ?
C4 N2 C21 N21 129.73(15) . . . . ?
C3 N2 C21 N22 141.17(15) . . . . ?
C4 N2 C21 N22 -49.2(2) . . . . ?
C21 N21 C211 C212 -126.32(13) . . . . ?
Sn1 N21 C211 C212 -9.19(16) . . . . ?
C21 N21 C211 C216 113.32(14) . . . . ?
Sn1 N21 C211 C216 -129.56(11) . . . . ?
N21 C211 C212 C213 177.63(12) . . . . ?
C216 C211 C212 C213 -58.68(16) . . . . ?
C211 C212 C213 C214 55.32(18) . . . . ?
C212 C213 C214 C215 -52.16(19) . . . . ?
C213 C214 C215 C216 54.03(18) . . . . ?
C214 C215 C216 C211 -58.86(17) . . . . ?
N21 C211 C216 C215 -178.86(12) . . . . ?
C212 C211 C216 C215 60.19(15) . . . . ?
C21 N22 C221 C226 139.30(14) . . . . ?
Sn1 N22 C221 C226 -59.14(18) . . . . ?
C21 N22 C221 C222 -97.61(16) . . . . ?
Sn1 N22 C221 C222 63.94(17) . . . . ?
N22 C221 C222 C223 -175.08(12) . . . . ?
C226 C221 C222 C223 -52.91(16) . . . . ?
C221 C222 C223 C224 55.85(17) . . . . ?
C222 C223 C224 C225 -57.58(17) . . . . ?
C223 C224 C225 C226 56.84(18) . . . . ?
N22 C221 C226 C225 174.61(12) . . . . ?
C222 C221 C226 C225 52.04(17) . . . . ?
C224 C225 C226 C221 -54.26(17) . . . . ?

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1814515'
_audit_update_record             
;
2018-01-03 deposited with the CCDC.
2018-03-06 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         'C54 H80 N6 Sn'
_chemical_formula_sum            'C54 H80 N6 Sn'
_chemical_formula_weight         931.93

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'

_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                   12.6165(2)
_cell_length_b                   31.8601(6)
_cell_length_c                   12.9872(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.5982(12)
_cell_angle_gamma                90
_cell_volume                     5185.79(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    79762
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      28.283

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.175
_exptl_absorpt_coefficient_mu    0.532
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_diffrn_ambient_temperature      150(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  'Nonius Kappa CCD'
_diffrn_measurement_method       '524 1.2 degree images with φ and ω scans'
_diffrn_reflns_number            48761
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.006
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             12533
_reflns_number_gt                9100
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_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          
;
The Sn centre is disordered over two sites in the ratio 9:1.
Additionally two i-pr groups of the ligands are disordered in the ratio 65:35.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+7.4221P] 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         12533
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_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
Sn1A Sn 0.23754(2) 0.15135(2) 0.24387(2) 0.02457(7) Uani 0.8924(8) 1 d . . P A
1
Sn1B Sn 0.35062(16) 0.10784(6) 0.33151(17) 0.0280(7) Uani 0.1076(8) 1 d . . P A
2
N1 N 0.3582(2) 0.20403(9) 0.5121(2) 0.0378(7) Uani 1 1 d . . . . .
N2 N 0.2488(2) 0.04894(9) 0.0650(2) 0.0338(7) Uani 1 1 d . . . . .
N11 N 0.38278(19) 0.18334(8) 0.3392(2) 0.0270(6) Uani 1 1 d . . . . .
N12 N 0.26197(19) 0.14891(8) 0.4187(2) 0.0274(6) Uani 1 1 d . . . . .
N21 N 0.3298(2) 0.10958(8) 0.1471(2) 0.0270(6) Uani 1 1 d . . . . .
N22 N 0.2020(2) 0.07857(8) 0.2241(2) 0.0277(6) Uani 1 1 d . . . . .
C1 C 0.3364(2) 0.17938(9) 0.4266(3) 0.0284(7) Uani 1 1 d . . . . .
C2 C 0.4593(3) 0.22600(13) 0.5380(3) 0.0524(11) Uani 1 1 d . . . . .
H2A H 0.484706 0.221467 0.611316 0.079 Uiso 1 1 calc R U . . .
H2B H 0.448863 0.256102 0.525044 0.079 Uiso 1 1 calc R U . . .
H2C H 0.512088 0.215164 0.495013 0.079 Uiso 1 1 calc R U . . .
C3 C 0.2804(3) 0.21175(13) 0.5849(3) 0.0519(11) Uani 1 1 d . . . . .
H3A H 0.284807 0.241142 0.607241 0.078 Uiso 1 1 calc R U . . .
H3B H 0.295821 0.193419 0.645417 0.078 Uiso 1 1 calc R U . . .
H3C H 0.208509 0.205855 0.551089 0.078 Uiso 1 1 calc R U . . .
C4 C 0.2603(2) 0.07756(9) 0.1442(2) 0.0267(7) Uani 1 1 d . . . . .
C5 C 0.2722(3) 0.05931(13) -0.0387(3) 0.0486(10) Uani 1 1 d . . . . .
H5A H 0.217920 0.046800 -0.089602 0.073 Uiso 1 1 calc R U . . .
H5B H 0.342603 0.048272 -0.049347 0.073 Uiso 1 1 calc R U . . .
H5C H 0.271789 0.089873 -0.047312 0.073 Uiso 1 1 calc R U . . .
C6 C 0.2048(3) 0.00723(11) 0.0758(3) 0.0450(10) Uani 1 1 d . . . . .
H6A H 0.246078 -0.013219 0.040550 0.068 Uiso 1 1 calc R U . . .
H6B H 0.130276 0.006770 0.044689 0.068 Uiso 1 1 calc R U . . .
H6C H 0.208350 0.000019 0.149493 0.068 Uiso 1 1 calc R U . . .
C7 C 0.4357(3) 0.22070(10) 0.3126(3) 0.0329(8) Uani 1 1 d . . . . .
C8 C 0.3835(3) 0.25948(12) 0.3013(3) 0.0479(10) Uani 1 1 d . . . . .
C9 C 0.2667(3) 0.26481(13) 0.3155(4) 0.0617(13) Uani 1 1 d . . . . .
H9 H 0.238957 0.237111 0.336858 0.074 Uiso 1 1 calc R U . . .
C10 C 0.2022(4) 0.27788(18) 0.2163(5) 0.112(3) Uani 1 1 d . . . . .
H10A H 0.129549 0.284987 0.230040 0.168 Uiso 1 1 calc R U . . .
H10B H 0.199564 0.254746 0.166333 0.168 Uiso 1 1 calc R U . . .
H10C H 0.235346 0.302438 0.187743 0.168 Uiso 1 1 calc R U . . .
C11 C 0.2507(4) 0.29771(15) 0.4028(5) 0.090(2) Uani 1 1 d . . . . .
H11A H 0.176038 0.297418 0.416904 0.136 Uiso 1 1 calc R U . . .
H11B H 0.269170 0.325795 0.379753 0.136 Uiso 1 1 calc R U . . .
H11C H 0.296941 0.290419 0.466128 0.136 Uiso 1 1 calc R U . . .
C12 C 0.4418(4) 0.29441(13) 0.2741(4) 0.0672(13) Uani 1 1 d . . . . .
H12 H 0.407418 0.320950 0.266904 0.081 Uiso 1 1 calc R U . . .
C13 C 0.5468(4) 0.29147(15) 0.2575(4) 0.0699(14) Uani 1 1 d . . . . .
H13 H 0.585254 0.315670 0.240432 0.084 Uiso 1 1 calc R U . . .
C14 C 0.5956(3) 0.25286(13) 0.2659(3) 0.0542(11) Uani 1 1 d . . . . .
H14 H 0.668270 0.250732 0.253954 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5423(3) 0.21683(11) 0.2912(3) 0.0378(8) Uani 1 1 d . . . . .
C16 C 0.5984(3) 0.17508(12) 0.2977(3) 0.0421(9) Uani 1 1 d . . . . .
H16 H 0.542778 0.153090 0.279987 0.050 Uiso 1 1 calc R U . . .
C17 C 0.6814(3) 0.17033(15) 0.2204(4) 0.0608(12) Uani 1 1 d . . . . .
H17A H 0.707362 0.141327 0.221666 0.091 Uiso 1 1 calc R U . . .
H17B H 0.741306 0.189393 0.239860 0.091 Uiso 1 1 calc R U . . .
H17C H 0.648287 0.177245 0.150495 0.091 Uiso 1 1 calc R U . . .
C18 C 0.6507(3) 0.16561(14) 0.4069(3) 0.0583(12) Uani 1 1 d . . . . .
H18A H 0.691441 0.139432 0.406406 0.087 Uiso 1 1 calc R U . . .
H18B H 0.595482 0.162653 0.453694 0.087 Uiso 1 1 calc R U . . .
H18C H 0.698805 0.188641 0.430912 0.087 Uiso 1 1 calc R U . . .
C19 C 0.2277(3) 0.12814(10) 0.5052(3) 0.0315(7) Uani 1 1 d . . . . .
C20 C 0.3025(3) 0.10979(11) 0.5808(3) 0.0396(9) Uani 1 1 d . . . . .
C21 C 0.4210(3) 0.10501(13) 0.5661(3) 0.0485(10) Uani 1 1 d . . . . .
H21 H 0.435451 0.123187 0.506517 0.058 Uiso 1 1 calc R U . . .
C22 C 0.4453(4) 0.05950(15) 0.5381(4) 0.0660(13) Uani 1 1 d . . . . .
H22A H 0.521166 0.056839 0.529438 0.099 Uiso 1 1 calc R U . . .
H22B H 0.402128 0.051809 0.473305 0.099 Uiso 1 1 calc R U . . .
H22C H 0.428188 0.040786 0.593775 0.099 Uiso 1 1 calc R U . . .
C23 C 0.4954(3) 0.11889(16) 0.6605(4) 0.0689(14) Uani 1 1 d . . . . .
H23A H 0.568381 0.121111 0.642045 0.103 Uiso 1 1 calc R U . . .
H23B H 0.493458 0.098226 0.716172 0.103 Uiso 1 1 calc R U . . .
H23C H 0.472378 0.146269 0.684166 0.103 Uiso 1 1 calc R U . . .
C24 C 0.2649(3) 0.09273(12) 0.6686(3) 0.0495(10) Uani 1 1 d . . . . .
H24 H 0.314433 0.080679 0.720891 0.059 Uiso 1 1 calc R U . . .
C25 C 0.1579(3) 0.09280(12) 0.6819(3) 0.0464(10) Uani 1 1 d . . . . .
H25 H 0.134682 0.082556 0.744198 0.056 Uiso 1 1 calc R U . . .
C26 C 0.0853(3) 0.10799(11) 0.6032(3) 0.0412(9) Uani 1 1 d . . . . .
H26 H 0.011334 0.106805 0.610631 0.049 Uiso 1 1 calc R U . . .
C27 C 0.1176(3) 0.12498(10) 0.5132(3) 0.0326(8) Uani 1 1 d . . . . .
C28 C 0.0359(3) 0.13928(12) 0.4248(3) 0.0412(9) Uani 1 1 d . . . . .
H28 H 0.068990 0.135006 0.359262 0.049 Uiso 1 1 calc R U . . .
C29 C -0.0665(3) 0.11363(13) 0.4149(3) 0.0515(10) Uani 1 1 d . . . . .
H29A H -0.110783 0.121294 0.350703 0.077 Uiso 1 1 calc R U . . .
H29B H -0.105720 0.119389 0.474307 0.077 Uiso 1 1 calc R U . . .
H29C H -0.049001 0.083686 0.413433 0.077 Uiso 1 1 calc R U . . .
C30 C 0.0101(4) 0.18577(13) 0.4307(4) 0.0690(14) Uani 1 1 d . . . . .
H30A H -0.043752 0.193288 0.373241 0.103 Uiso 1 1 calc R U . . .
H30B H 0.075005 0.202233 0.426106 0.103 Uiso 1 1 calc R U . . .
H30C H -0.017526 0.191751 0.496706 0.103 Uiso 1 1 calc R U . . .
C31 C 0.4251(3) 0.10799(10) 0.0962(3) 0.0295(7) Uani 1 1 d . . . . .
C32 C 0.4405(3) 0.13821(11) 0.0203(3) 0.0380(8) Uani 1 1 d . . . . .
C33 C 0.3589(11) 0.1703(4) -0.0141(8) 0.031(2) Uani 0.623(9) 1 d . . P B 1
H33 H 0.289821 0.161585 0.010351 0.037 Uiso 0.623(9) 1 calc R U P B 1
C34 C 0.3391(6) 0.1782(2) -0.1325(5) 0.053(2) Uani 0.623(9) 1 d . . P B 1
H34A H 0.278612 0.197418 -0.147623 0.080 Uiso 0.623(9) 1 calc R U P B 1
H34B H 0.323115 0.151533 -0.168519 0.080 Uiso 0.623(9) 1 calc R U P B 1
H34C H 0.402991 0.190698 -0.156218 0.080 Uiso 0.623(9) 1 calc R U P B 1
C35 C 0.3925(9) 0.2119(3) 0.0371(8) 0.057(3) Uani 0.623(9) 1 d . . P B 1
H35A H 0.334712 0.232375 0.022787 0.086 Uiso 0.623(9) 1 calc R U P B 1
H35B H 0.456591 0.222262 0.009278 0.086 Uiso 0.623(9) 1 calc R U P B 1
H35C H 0.407847 0.207864 0.112113 0.086 Uiso 0.623(9) 1 calc R U P B 1
C33A C 0.3669(19) 0.1804(6) 0.017(2) 0.048(5) Uani 0.377(9) 1 d . . P B 2
H33A H 0.346671 0.183310 0.088401 0.057 Uiso 0.377(9) 1 calc R U P B 2
C34A C 0.2635(12) 0.1716(4) -0.0497(12) 0.079(5) Uani 0.377(9) 1 d . . P B 2
H34D H 0.215309 0.195569 -0.046537 0.118 Uiso 0.377(9) 1 calc R U P B 2
H34E H 0.230480 0.146418 -0.024083 0.118 Uiso 0.377(9) 1 calc R U P B 2
H34F H 0.277457 0.167120 -0.121552 0.118 Uiso 0.377(9) 1 calc R U P B 2
C35A C 0.4184(17) 0.2207(6) -0.0042(17) 0.078(7) Uani 0.377(9) 1 d . . P B 2
H35D H 0.372316 0.243932 0.012092 0.116 Uiso 0.377(9) 1 calc R U P B 2
H35E H 0.429824 0.222057 -0.077532 0.116 Uiso 0.377(9) 1 calc R U P B 2
H35F H 0.487174 0.222745 0.038953 0.116 Uiso 0.377(9) 1 calc R U P B 2
C36 C 0.5295(3) 0.13434(13) -0.0324(3) 0.0484(10) Uani 1 1 d . . . . .
H36 H 0.539971 0.153943 -0.085369 0.058 Uiso 1 1 calc R U . . .
C37 C 0.6032(3) 0.10279(14) -0.0098(3) 0.0531(11) Uani 1 1 d . . . . .
H37 H 0.663192 0.100544 -0.047512 0.064 Uiso 1 1 calc R U . . .
C38 C 0.5892(3) 0.07448(13) 0.0678(3) 0.0495(10) Uani 1 1 d . . . . .
H38 H 0.640590 0.052954 0.083914 0.059 Uiso 1 1 calc R U . . .
C39 C 0.5016(3) 0.07693(11) 0.1227(3) 0.0374(8) Uani 1 1 d . . . . .
C40 C 0.4932(3) 0.04579(12) 0.2100(3) 0.0473(10) Uani 1 1 d . . . . .
H40 H 0.424997 0.051543 0.239784 0.057 Uiso 1 1 calc R U . . .
C41 C 0.4898(4) 0.00048(14) 0.1717(4) 0.0748(15) Uani 1 1 d . . . . .
H41A H 0.475634 -0.018297 0.228301 0.112 Uiso 1 1 calc R U . . .
H41B H 0.558474 -0.006822 0.148100 0.112 Uiso 1 1 calc R U . . .
H41C H 0.432959 -0.002550 0.114012 0.112 Uiso 1 1 calc R U . . .
C42 C 0.5863(4) 0.05182(15) 0.2978(4) 0.0636(13) Uani 1 1 d . . . . .
H42A H 0.579089 0.031571 0.353349 0.095 Uiso 1 1 calc R U . . .
H42B H 0.584147 0.080394 0.325369 0.095 Uiso 1 1 calc R U . . .
H42C H 0.654392 0.047290 0.270015 0.095 Uiso 1 1 calc R U . . .
C43 C 0.1010(3) 0.05790(10) 0.2220(3) 0.0292(7) Uani 1 1 d . . . . .
C44 C 0.0918(3) 0.02525(11) 0.2939(3) 0.0361(8) Uani 1 1 d . . . . .
C45 C 0.186(2) 0.0178(10) 0.3846(19) 0.041(5) Uani 0.35(3) 1 d . . P C 1
H45 H 0.232413 0.043201 0.384272 0.050 Uiso 0.35(3) 1 calc R U P C 1
C46 C 0.166(4) 0.0122(12) 0.494(4) 0.057(8) Uani 0.35(3) 1 d . . P C 1
H46A H 0.116241 0.033669 0.512242 0.086 Uiso 0.35(3) 1 calc R U P C 1
H46B H 0.233820 0.014872 0.538902 0.086 Uiso 0.35(3) 1 calc R U P C 1
H46C H 0.135999 -0.015725 0.502704 0.086 Uiso 0.35(3) 1 calc R U P C 1
C47 C 0.250(2) -0.0177(13) 0.3437(12) 0.084(12) Uani 0.35(3) 1 d . . P C 1
H47A H 0.309149 -0.025235 0.396052 0.126 Uiso 0.35(3) 1 calc R U P C 1
H47B H 0.278485 -0.008517 0.280261 0.126 Uiso 0.35(3) 1 calc R U P C 1
H47C H 0.203771 -0.042126 0.328381 0.126 Uiso 0.35(3) 1 calc R U P C 1
C45A C 0.1862(11) 0.0059(4) 0.3578(11) 0.035(2) Uani 0.65(3) 1 d . . P C 2
H45A H 0.252334 0.021824 0.346670 0.042 Uiso 0.65(3) 1 calc R U P C 2
C46A C 0.1672(18) 0.0092(7) 0.4701(18) 0.054(5) Uani 0.65(3) 1 d . . P C 2
H46D H 0.161801 0.038779 0.489169 0.081 Uiso 0.65(3) 1 calc R U P C 2
H46E H 0.226801 -0.003878 0.513708 0.081 Uiso 0.65(3) 1 calc R U P C 2
H46F H 0.100737 -0.005328 0.480361 0.081 Uiso 0.65(3) 1 calc R U P C 2
C47A C 0.2050(10) -0.0423(3) 0.3415(8) 0.056(3) Uani 0.65(3) 1 d . . P C 2
H47D H 0.141145 -0.057977 0.354941 0.084 Uiso 0.65(3) 1 calc R U P C 2
H47E H 0.266057 -0.051767 0.389412 0.084 Uiso 0.65(3) 1 calc R U P C 2
H47F H 0.219520 -0.047317 0.269989 0.084 Uiso 0.65(3) 1 calc R U P C 2
C48 C -0.0074(3) 0.00623(11) 0.2964(3) 0.0395(9) Uani 1 1 d . . . . .
H48 H -0.013981 -0.016110 0.343621 0.047 Uiso 1 1 calc R U . . .
C49 C -0.0955(3) 0.01891(12) 0.2324(3) 0.0421(9) Uani 1 1 d . . . . .
H49 H -0.162619 0.005833 0.236366 0.051 Uiso 1 1 calc R U . . .
C50 C -0.0861(3) 0.05091(12) 0.1620(3) 0.0412(9) Uani 1 1 d . . . . .
H50 H -0.147373 0.059610 0.117779 0.049 Uiso 1 1 calc R U . . .
C51 C 0.0118(3) 0.07078(10) 0.1545(3) 0.0329(8) Uani 1 1 d . . . . .
C52 C 0.0164(3) 0.10516(11) 0.0743(3) 0.0418(9) Uani 1 1 d . . . . .
H52 H 0.092412 0.114444 0.077258 0.050 Uiso 1 1 calc R U . . .
C53 C -0.0181(4) 0.08954(14) -0.0362(3) 0.0571(11) Uani 1 1 d . . . . .
H53A H -0.006195 0.111707 -0.085842 0.086 Uiso 1 1 calc R U . . .
H53B H -0.094074 0.082217 -0.043132 0.086 Uiso 1 1 calc R U . . .
H53C H 0.023773 0.064701 -0.050091 0.086 Uiso 1 1 calc R U . . .
C54 C -0.0496(3) 0.14336(12) 0.0995(4) 0.0577(12) Uani 1 1 d . . . . .
H54A H -0.038442 0.166223 0.051462 0.087 Uiso 1 1 calc R U . . .
H54B H -0.027243 0.152503 0.170756 0.087 Uiso 1 1 calc R U . . .
H54C H -0.125382 0.135791 0.092467 0.087 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
Sn1A N21 2.246(3) . ?
Sn1A N12 2.258(3) . ?
Sn1A N11 2.325(2) . ?
Sn1A N22 2.370(3) . ?
Sn1B N12 2.130(3) . ?
Sn1B N21 2.380(3) . ?
Sn1B N22 2.394(3) . ?
Sn1B N11 2.439(3) . ?
Sn1B C1 2.608(4) . ?
N1 C1 1.362(4) . ?
N1 C3 1.460(5) . ?
N1 C2 1.460(4) . ?
N2 C4 1.369(4) . ?
N2 C5 1.450(4) . ?
N2 C6 1.453(4) . ?
N11 C1 1.341(4) . ?
N11 C7 1.427(4) . ?
N12 C1 1.347(4) . ?
N12 C19 1.414(4) . ?
N21 C4 1.343(4) . ?
N21 C31 1.437(4) . ?
N22 C4 1.339(4) . ?
N22 C43 1.432(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.400(5) . ?
C7 C15 1.410(5) . ?
C8 C12 1.402(6) . ?
C8 C9 1.516(6) . ?
C9 C10 1.502(7) . ?
C9 C11 1.574(7) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.370(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.505(5) . ?
C16 C18 1.524(6) . ?
C16 C17 1.539(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C27 1.408(5) . ?
C19 C20 1.409(5) . ?
C20 C24 1.394(5) . ?
C20 C21 1.537(5) . ?
C21 C23 1.522(6) . ?
C21 C22 1.534(6) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.380(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.522(5) . ?
C28 C30 1.520(5) . ?
C28 C29 1.522(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C39 1.397(5) . ?
C31 C32 1.407(5) . ?
C32 C36 1.387(5) . ?
C32 C33 1.483(16) . ?
C32 C33A 1.63(2) . ?
C33 C35 1.521(11) . ?
C33 C34 1.550(13) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C33A C35A 1.48(2) . ?
C33A C34A 1.50(3) . ?
C33A H33A 1.0000 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36 C37 1.378(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.520(5) . ?
C40 C41 1.526(6) . ?
C40 C42 1.551(6) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C51 1.406(5) . ?
C43 C44 1.411(5) . ?
C44 C48 1.393(5) . ?
C44 C45A 1.504(15) . ?
C44 C45 1.59(3) . ?
C45 C46 1.48(5) . ?
C45 C47 1.52(3) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C45A C46A 1.51(2) . ?
C45A C47A 1.574(13) . ?
C45A H45A 1.0000 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48 C49 1.371(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.402(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.517(5) . ?
C52 C54 1.531(5) . ?
C52 C53 1.534(6) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
N21 Sn1A N12 121.52(9) . . ?
N21 Sn1A N11 97.48(9) . . ?
N12 Sn1A N11 58.10(9) . . ?
N21 Sn1A N22 57.54(9) . . ?
N12 Sn1A N22 94.45(9) . . ?
N11 Sn1A N22 127.90(9) . . ?
N12 Sn1B N21 121.13(13) . . ?
N12 Sn1B N22 97.19(12) . . ?
N21 Sn1B N22 55.54(10) . . ?
N12 Sn1B N11 57.84(10) . . ?
N21 Sn1B N11 90.96(11) . . ?
N22 Sn1B N11 121.56(12) . . ?
N12 Sn1B C1 30.98(10) . . ?
N21 Sn1B C1 116.78(12) . . ?
N22 Sn1B C1 121.64(12) . . ?
N11 Sn1B C1 30.58(10) . . ?
C1 N1 C3 122.6(3) . . ?
C1 N1 C2 123.6(3) . . ?
C3 N1 C2 113.8(3) . . ?
C4 N2 C5 122.1(3) . . ?
C4 N2 C6 123.0(3) . . ?
C5 N2 C6 114.7(3) . . ?
C1 N11 C7 123.0(3) . . ?
C1 N11 Sn1A 90.91(18) . . ?
C7 N11 Sn1A 126.8(2) . . ?
C1 N11 Sn1B 81.67(18) . . ?
C7 N11 Sn1B 153.3(2) . . ?
C1 N12 C19 123.5(3) . . ?
C1 N12 Sn1B 94.5(2) . . ?
C19 N12 Sn1B 111.2(2) . . ?
C1 N12 Sn1A 93.72(19) . . ?
C19 N12 Sn1A 142.8(2) . . ?
C4 N21 C31 122.6(3) . . ?
C4 N21 Sn1A 94.96(19) . . ?
C31 N21 Sn1A 142.4(2) . . ?
C4 N21 Sn1B 90.38(19) . . ?
C31 N21 Sn1B 117.4(2) . . ?
C4 N22 C43 122.8(3) . . ?
C4 N22 Sn1A 89.63(18) . . ?
C43 N22 Sn1A 127.5(2) . . ?
C4 N22 Sn1B 89.88(19) . . ?
C43 N22 Sn1B 145.7(2) . . ?
N11 C1 N12 111.8(3) . . ?
N11 C1 N1 124.7(3) . . ?
N12 C1 N1 123.4(3) . . ?
N11 C1 Sn1B 67.74(17) . . ?
N12 C1 Sn1B 54.50(16) . . ?
N1 C1 Sn1B 150.6(2) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N22 C4 N21 112.0(3) . . ?
N22 C4 N2 125.3(3) . . ?
N21 C4 N2 122.6(3) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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 . . ?
C8 C7 C15 120.3(3) . . ?
C8 C7 N11 122.3(3) . . ?
C15 C7 N11 117.3(3) . . ?
C7 C8 C12 118.2(4) . . ?
C7 C8 C9 122.6(3) . . ?
C12 C8 C9 119.2(4) . . ?
C10 C9 C8 111.4(5) . . ?
C10 C9 C11 109.4(4) . . ?
C8 C9 C11 111.6(4) . . ?
C10 C9 H9 108.1 . . ?
C8 C9 H9 108.1 . . ?
C11 C9 H9 108.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C8 122.1(4) . . ?
C13 C12 H12 119.0 . . ?
C8 C12 H12 119.0 . . ?
C12 C13 C14 118.7(4) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 122.3(4) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C7 118.2(3) . . ?
C14 C15 C16 120.4(3) . . ?
C7 C15 C16 121.3(3) . . ?
C15 C16 C18 112.2(3) . . ?
C15 C16 C17 113.6(3) . . ?
C18 C16 C17 109.5(3) . . ?
C15 C16 H16 107.0 . . ?
C18 C16 H16 107.0 . . ?
C17 C16 H16 107.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C27 C19 C20 120.4(3) . . ?
C27 C19 N12 119.1(3) . . ?
C20 C19 N12 120.4(3) . . ?
C24 C20 C19 117.9(3) . . ?
C24 C20 C21 119.4(3) . . ?
C19 C20 C21 122.5(3) . . ?
C23 C21 C22 110.1(4) . . ?
C23 C21 C20 112.9(4) . . ?
C22 C21 C20 110.3(3) . . ?
C23 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C20 C21 H21 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C20 122.1(4) . . ?
C25 C24 H24 119.0 . . ?
C20 C24 H24 119.0 . . ?
C26 C25 C24 118.9(4) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 121.7(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C19 118.5(3) . . ?
C26 C27 C28 120.8(3) . . ?
C19 C27 C28 120.7(3) . . ?
C30 C28 C29 110.1(3) . . ?
C30 C28 C27 112.6(3) . . ?
C29 C28 C27 113.4(3) . . ?
C30 C28 H28 106.8 . . ?
C29 C28 H28 106.8 . . ?
C27 C28 H28 106.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C39 C31 C32 120.7(3) . . ?
C39 C31 N21 120.2(3) . . ?
C32 C31 N21 119.2(3) . . ?
C36 C32 C31 118.0(3) . . ?
C36 C32 C33 119.1(6) . . ?
C31 C32 C33 122.4(6) . . ?
C36 C32 C33A 123.3(9) . . ?
C31 C32 C33A 117.5(10) . . ?
C32 C33 C35 108.7(9) . . ?
C32 C33 C34 116.0(8) . . ?
C35 C33 C34 107.3(9) . . ?
C32 C33 H33 108.2 . . ?
C35 C33 H33 108.2 . . ?
C34 C33 H33 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C35A C33A C34A 115(2) . . ?
C35A C33A C32 117.4(18) . . ?
C34A C33A C32 108.5(11) . . ?
C35A C33A H33A 104.7 . . ?
C34A C33A H33A 104.7 . . ?
C32 C33A H33A 104.7 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C37 C36 C32 121.7(4) . . ?
C37 C36 H36 119.1 . . ?
C32 C36 H36 119.1 . . ?
C36 C37 C38 119.5(4) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C39 121.1(4) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C31 118.9(3) . . ?
C38 C39 C40 118.4(3) . . ?
C31 C39 C40 122.7(3) . . ?
C39 C40 C41 112.1(4) . . ?
C39 C40 C42 110.8(3) . . ?
C41 C40 C42 110.3(3) . . ?
C39 C40 H40 107.8 . . ?
C41 C40 H40 107.8 . . ?
C42 C40 H40 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C51 C43 C44 120.4(3) . . ?
C51 C43 N22 121.6(3) . . ?
C44 C43 N22 117.9(3) . . ?
C48 C44 C43 118.6(3) . . ?
C48 C44 C45A 117.8(5) . . ?
C43 C44 C45A 123.1(5) . . ?
C48 C44 C45 120.9(10) . . ?
C43 C44 C45 119.2(10) . . ?
C46 C45 C47 114(3) . . ?
C46 C45 C44 122(3) . . ?
C47 C45 C44 103.5(13) . . ?
C46 C45 H45 105.3 . . ?
C47 C45 H45 105.3 . . ?
C44 C45 H45 105.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C45A C46A 107.6(11) . . ?
C44 C45A C47A 116.6(8) . . ?
C46A C45A C47A 103.9(12) . . ?
C44 C45A H45A 109.5 . . ?
C46A C45A H45A 109.5 . . ?
C47A C45A H45A 109.5 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45A C47A H47D 109.5 . . ?
C45A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C45A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C49 C48 C44 121.7(3) . . ?
C49 C48 H48 119.1 . . ?
C44 C48 H48 119.1 . . ?
C48 C49 C50 119.5(3) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C49 C50 C51 121.5(3) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C43 118.3(3) . . ?
C50 C51 C52 118.5(3) . . ?
C43 C51 C52 123.2(3) . . ?
C51 C52 C54 111.3(3) . . ?
C51 C52 C53 112.3(3) . . ?
C54 C52 C53 110.8(3) . . ?
C51 C52 H52 107.4 . . ?
C54 C52 H52 107.4 . . ?
C53 C52 H52 107.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
C7 N11 C1 N12 158.1(3) . . . . ?
Sn1A N11 C1 N12 21.7(3) . . . . ?
Sn1B N11 C1 N12 -32.9(2) . . . . ?
C7 N11 C1 N1 -19.4(5) . . . . ?
Sn1A N11 C1 N1 -155.9(3) . . . . ?
Sn1B N11 C1 N1 149.6(3) . . . . ?
C7 N11 C1 Sn1B -169.0(3) . . . . ?
C19 N12 C1 N11 157.3(3) . . . . ?
Sn1B N12 C1 N11 38.1(3) . . . . ?
Sn1A N12 C1 N11 -22.4(3) . . . . ?
C19 N12 C1 N1 -25.1(5) . . . . ?
Sn1B N12 C1 N1 -144.3(3) . . . . ?
Sn1A N12 C1 N1 155.2(3) . . . . ?
C19 N12 C1 Sn1B 119.2(3) . . . . ?
C3 N1 C1 N11 152.9(3) . . . . ?
C2 N1 C1 N11 -25.3(5) . . . . ?
C3 N1 C1 N12 -24.3(5) . . . . ?
C2 N1 C1 N12 157.4(3) . . . . ?
C3 N1 C1 Sn1B -100.1(5) . . . . ?
C2 N1 C1 Sn1B 81.6(6) . . . . ?
C43 N22 C4 N21 158.2(3) . . . . ?
Sn1A N22 C4 N21 22.2(3) . . . . ?
Sn1B N22 C4 N21 -33.1(3) . . . . ?
C43 N22 C4 N2 -18.8(5) . . . . ?
Sn1A N22 C4 N2 -154.9(3) . . . . ?
Sn1B N22 C4 N2 149.9(3) . . . . ?
C31 N21 C4 N22 156.7(3) . . . . ?
Sn1A N21 C4 N22 -23.6(3) . . . . ?
Sn1B N21 C4 N22 33.3(3) . . . . ?
C31 N21 C4 N2 -26.1(5) . . . . ?
Sn1A N21 C4 N2 153.6(3) . . . . ?
Sn1B N21 C4 N2 -149.6(3) . . . . ?
C5 N2 C4 N22 149.5(3) . . . . ?
C6 N2 C4 N22 -25.5(5) . . . . ?
C5 N2 C4 N21 -27.3(5) . . . . ?
C6 N2 C4 N21 157.8(3) . . . . ?
C1 N11 C7 C8 -58.9(5) . . . . ?
Sn1A N11 C7 C8 61.7(4) . . . . ?
Sn1B N11 C7 C8 145.9(4) . . . . ?
C1 N11 C7 C15 125.0(3) . . . . ?
Sn1A N11 C7 C15 -114.4(3) . . . . ?
Sn1B N11 C7 C15 -30.2(6) . . . . ?
C15 C7 C8 C12 -3.4(6) . . . . ?
N11 C7 C8 C12 -179.4(4) . . . . ?
C15 C7 C8 C9 175.4(4) . . . . ?
N11 C7 C8 C9 -0.6(6) . . . . ?
C7 C8 C9 C10 -115.6(5) . . . . ?
C12 C8 C9 C10 63.2(6) . . . . ?
C7 C8 C9 C11 121.7(5) . . . . ?
C12 C8 C9 C11 -59.5(6) . . . . ?
C7 C8 C12 C13 0.6(7) . . . . ?
C9 C8 C12 C13 -178.3(5) . . . . ?
C8 C12 C13 C14 1.3(8) . . . . ?
C12 C13 C14 C15 -0.4(8) . . . . ?
C13 C14 C15 C7 -2.4(6) . . . . ?
C13 C14 C15 C16 178.9(4) . . . . ?
C8 C7 C15 C14 4.3(6) . . . . ?
N11 C7 C15 C14 -179.5(3) . . . . ?
C8 C7 C15 C16 -177.0(4) . . . . ?
N11 C7 C15 C16 -0.9(5) . . . . ?
C14 C15 C16 C18 91.7(5) . . . . ?
C7 C15 C16 C18 -87.0(4) . . . . ?
C14 C15 C16 C17 -33.3(5) . . . . ?
C7 C15 C16 C17 148.1(3) . . . . ?
C1 N12 C19 C27 129.4(3) . . . . ?
Sn1B N12 C19 C27 -119.6(3) . . . . ?
Sn1A N12 C19 C27 -51.0(5) . . . . ?
C1 N12 C19 C20 -52.4(4) . . . . ?
Sn1B N12 C19 C20 58.6(4) . . . . ?
Sn1A N12 C19 C20 127.2(3) . . . . ?
C27 C19 C20 C24 -6.9(5) . . . . ?
N12 C19 C20 C24 174.9(3) . . . . ?
C27 C19 C20 C21 168.3(3) . . . . ?
N12 C19 C20 C21 -9.9(5) . . . . ?
C24 C20 C21 C23 -51.4(5) . . . . ?
C19 C20 C21 C23 133.4(4) . . . . ?
C24 C20 C21 C22 72.3(5) . . . . ?
C19 C20 C21 C22 -102.9(4) . . . . ?
C19 C20 C24 C25 1.1(6) . . . . ?
C21 C20 C24 C25 -174.3(4) . . . . ?
C20 C24 C25 C26 3.9(6) . . . . ?
C24 C25 C26 C27 -3.1(6) . . . . ?
C25 C26 C27 C19 -2.7(5) . . . . ?
C25 C26 C27 C28 176.5(3) . . . . ?
C20 C19 C27 C26 7.7(5) . . . . ?
N12 C19 C27 C26 -174.1(3) . . . . ?
C20 C19 C27 C28 -171.4(3) . . . . ?
N12 C19 C27 C28 6.7(5) . . . . ?
C26 C27 C28 C30 94.0(4) . . . . ?
C19 C27 C28 C30 -86.8(4) . . . . ?
C26 C27 C28 C29 -31.8(5) . . . . ?
C19 C27 C28 C29 147.3(3) . . . . ?
C4 N21 C31 C39 -59.4(4) . . . . ?
Sn1A N21 C31 C39 121.0(3) . . . . ?
Sn1B N21 C31 C39 50.5(4) . . . . ?
C4 N21 C31 C32 121.1(4) . . . . ?
Sn1A N21 C31 C32 -58.5(5) . . . . ?
Sn1B N21 C31 C32 -129.0(3) . . . . ?
C39 C31 C32 C36 4.7(5) . . . . ?
N21 C31 C32 C36 -175.8(3) . . . . ?
C39 C31 C32 C33 176.7(5) . . . . ?
N21 C31 C32 C33 -3.8(6) . . . . ?
C39 C31 C32 C33A -163.2(8) . . . . ?
N21 C31 C32 C33A 16.4(9) . . . . ?
C36 C32 C33 C35 -85.6(8) . . . . ?
C31 C32 C33 C35 102.5(8) . . . . ?
C36 C32 C33 C34 35.3(10) . . . . ?
C31 C32 C33 C34 -136.7(7) . . . . ?
C36 C32 C33A C35A -26(2) . . . . ?
C31 C32 C33A C35A 140.6(17) . . . . ?
C36 C32 C33A C34A 106.5(14) . . . . ?
C31 C32 C33A C34A -86.4(17) . . . . ?
C31 C32 C36 C37 -2.0(6) . . . . ?
C33 C32 C36 C37 -174.3(5) . . . . ?
C33A C32 C36 C37 165.1(10) . . . . ?
C32 C36 C37 C38 -0.7(6) . . . . ?
C36 C37 C38 C39 0.8(6) . . . . ?
C37 C38 C39 C31 1.8(6) . . . . ?
C37 C38 C39 C40 -177.7(4) . . . . ?
C32 C31 C39 C38 -4.6(5) . . . . ?
N21 C31 C39 C38 175.9(3) . . . . ?
C32 C31 C39 C40 174.9(3) . . . . ?
N21 C31 C39 C40 -4.6(5) . . . . ?
C38 C39 C40 C41 -60.2(5) . . . . ?
C31 C39 C40 C41 120.3(4) . . . . ?
C38 C39 C40 C42 63.6(5) . . . . ?
C31 C39 C40 C42 -115.9(4) . . . . ?
C4 N22 C43 C51 -66.3(4) . . . . ?
Sn1A N22 C43 C51 52.7(4) . . . . ?
Sn1B N22 C43 C51 134.1(3) . . . . ?
C4 N22 C43 C44 116.9(4) . . . . ?
Sn1A N22 C43 C44 -124.2(3) . . . . ?
Sn1B N22 C43 C44 -42.8(5) . . . . ?
C51 C43 C44 C48 -0.1(5) . . . . ?
N22 C43 C44 C48 176.8(3) . . . . ?
C51 C43 C44 C45A 171.3(7) . . . . ?
N22 C43 C44 C45A -11.7(8) . . . . ?
C51 C43 C44 C45 -167.1(12) . . . . ?
N22 C43 C44 C45 9.8(12) . . . . ?
C48 C44 C45 C46 -34(3) . . . . ?
C43 C44 C45 C46 132(2) . . . . ?
C48 C44 C45 C47 95(2) . . . . ?
C43 C44 C45 C47 -97.8(17) . . . . ?
C48 C44 C45A C46A -63.5(13) . . . . ?
C43 C44 C45A C46A 125.0(11) . . . . ?
C48 C44 C45A C47A 52.6(13) . . . . ?
C43 C44 C45A C47A -118.9(9) . . . . ?
C43 C44 C48 C49 -1.1(5) . . . . ?
C45A C44 C48 C49 -173.0(7) . . . . ?
C45 C44 C48 C49 165.7(12) . . . . ?
C44 C48 C49 C50 1.2(6) . . . . ?
C48 C49 C50 C51 0.0(6) . . . . ?
C49 C50 C51 C43 -1.1(5) . . . . ?
C49 C50 C51 C52 179.0(3) . . . . ?
C44 C43 C51 C50 1.2(5) . . . . ?
N22 C43 C51 C50 -175.7(3) . . . . ?
C44 C43 C51 C52 -179.0(3) . . . . ?
N22 C43 C51 C52 4.2(5) . . . . ?
C50 C51 C52 C54 65.9(4) . . . . ?
C43 C51 C52 C54 -113.9(4) . . . . ?
C50 C51 C52 C53 -58.9(4) . . . . ?
C43 C51 C52 C53 121.3(4) . . . . ?

_refine_diff_density_max         0.534
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_13and11
_database_code_depnum_ccdc_archive 'CCDC 1814514'
_audit_update_record             
;
2018-01-03 deposited with the CCDC.
2018-03-06 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         '2(C30 H56 N6 S5.31 Sn), 3(C7 H8)'
_chemical_formula_sum            'C81 H136 N12 S10.62 Sn2'
_chemical_formula_weight         1856.03

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/a
_space_group_name_Hall           '-P 2yab'

_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'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   10.4359(7)
_cell_length_b                   40.547(3)
_cell_length_c                   10.8210(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.862(4)
_cell_angle_gamma                90
_cell_volume                     4554.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    125817
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      25.028

_exptl_crystal_description       'thin plate'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.840
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_diffrn_ambient_temperature      150(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  'Nonius Kappa CCD'
_diffrn_measurement_method       '580 1.3 degree images with φ and ω scans'
_diffrn_reflns_number            36115
_diffrn_reflns_av_unetI/netI     0.1144
_diffrn_reflns_av_R_equivalents  0.1419
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.273
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_full        25.003
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             7867
_reflns_number_gt                4671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_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          
;
the asymmetric unit contains one Sn complex and 1.5 toluene.
The complex cordinates a mixture of S6 and S4 in the ratio 65:35.
One solvent molecule is disordered over two sites in the ratio 3:1
and the other solvent molecule is disordered over an inversion centre
and was refined with 50% occupation. All solvent molecule atoms were refined
with geometric constraints and 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)+(0.0223P)²+29.3504P] 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         7867
_refine_ls_number_parameters     586
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0926
_refine_ls_wR_factor_ref         0.1965
_refine_ls_wR_factor_gt          0.1742
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.138
_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
Sn Sn 0.41990(6) 0.36737(2) 0.28126(7) 0.0478(2) Uani 1 1 d . . . . .
S1 S 0.6035(11) 0.3409(3) 0.1958(9) 0.0402(18) Uani 0.656(5) 1 d . . P A 1
S2 S 0.5721(6) 0.32835(17) 0.0129(7) 0.0560(15) Uani 0.656(5) 1 d . . P A 1
S3 S 0.6057(4) 0.36659(11) -0.1023(4) 0.0604(13) Uani 0.656(5) 1 d . . P A 1
S4 S 0.4277(4) 0.38696(11) -0.1562(4) 0.0628(14) Uani 0.656(5) 1 d . . P A 1
S5 S 0.3959(4) 0.41998(10) -0.0203(4) 0.0560(13) Uani 0.656(5) 1 d . . P A 1
S6 S 0.2914(13) 0.3980(4) 0.1014(16) 0.051(2) Uani 0.656(5) 1 d . . P A 1
S1A S 0.617(3) 0.3447(8) 0.164(2) 0.060(5) Uani 0.344(5) 1 d . . P A 2
S2A S 0.5199(18) 0.3394(5) -0.0065(18) 0.112(7) Uani 0.344(5) 1 d . . P A 2
S3A S 0.4645(10) 0.3876(3) -0.0368(9) 0.096(4) Uani 0.344(5) 1 d . . P A 2
S4A S 0.326(3) 0.3913(8) 0.090(3) 0.076(7) Uani 0.344(5) 1 d . . P A 2
N1 N 0.6582(8) 0.40029(19) 0.5676(7) 0.054(2) Uani 1 1 d . . . . .
N2 N 0.0794(8) 0.3304(2) 0.3606(8) 0.058(2) Uani 1 1 d . . . . .
N11 N 0.5405(7) 0.35735(17) 0.4567(7) 0.0453(19) Uani 1 1 d . . . . .
N12 N 0.5217(7) 0.40842(18) 0.3783(7) 0.0470(19) Uani 1 1 d . . . . .
N21 N 0.2889(7) 0.32514(18) 0.2893(7) 0.0454(19) Uani 1 1 d . . . . .
N22 N 0.2334(7) 0.37547(18) 0.3529(7) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.7776(10) 0.3834(3) 0.6114(11) 0.072(3) Uani 1 1 d . . . . .
H1A H 0.788659 0.364119 0.558710 0.109 Uiso 1 1 calc R U . . .
H1B H 0.773783 0.376144 0.697380 0.109 Uiso 1 1 calc R U . . .
H1C H 0.850457 0.398432 0.607532 0.109 Uiso 1 1 calc R U . . .
C2 C 0.6372(10) 0.4320(3) 0.6240(10) 0.067(3) Uani 1 1 d . . . . .
H2A H 0.551500 0.440283 0.593564 0.101 Uiso 1 1 calc R U . . .
H2B H 0.702761 0.447694 0.601945 0.101 Uiso 1 1 calc R U . . .
H2C H 0.643281 0.429593 0.714472 0.101 Uiso 1 1 calc R U . . .
C3 C -0.0410(10) 0.3478(3) 0.3187(13) 0.087(4) Uani 1 1 d . . . . .
H3A H -0.021460 0.367572 0.272221 0.130 Uiso 1 1 calc R U . . .
H3B H -0.084894 0.354115 0.390976 0.130 Uiso 1 1 calc R U . . .
H3C H -0.097031 0.333171 0.264970 0.130 Uiso 1 1 calc R U . . .
C4 C 0.0708(11) 0.2988(3) 0.4172(10) 0.075(3) Uani 1 1 d . . . . .
H4A H 0.157172 0.291350 0.449176 0.112 Uiso 1 1 calc R U . . .
H4B H 0.032713 0.283029 0.355413 0.112 Uiso 1 1 calc R U . . .
H4C H 0.016612 0.300376 0.485766 0.112 Uiso 1 1 calc R U . . .
C11 C 0.5758(9) 0.3890(2) 0.4712(8) 0.046(2) Uani 1 1 d . . . . .
C21 C 0.1976(10) 0.3433(3) 0.3323(10) 0.056(3) Uani 1 1 d . . . . .
C111 C 0.5530(10) 0.3333(2) 0.5578(9) 0.054(3) Uani 1 1 d . . . . .
H111 H 0.598234 0.343959 0.633493 0.065 Uiso 1 1 calc R U . . .
C112 C 0.4201(9) 0.3208(2) 0.5884(8) 0.050(2) Uani 1 1 d . . . . .
H11A H 0.368912 0.339658 0.614083 0.060 Uiso 1 1 calc R U . . .
H11B H 0.373700 0.311093 0.512629 0.060 Uiso 1 1 calc R U . . .
C113 C 0.4305(11) 0.2955(3) 0.6894(10) 0.068(3) Uani 1 1 d . . . . .
H11C H 0.343279 0.287611 0.703263 0.081 Uiso 1 1 calc R U . . .
H11D H 0.469602 0.305603 0.767566 0.081 Uiso 1 1 calc R U . . .
C114 C 0.5125(12) 0.2663(3) 0.6559(11) 0.081(4) Uani 1 1 d . . . . .
H11E H 0.467349 0.254397 0.584268 0.097 Uiso 1 1 calc R U . . .
H11F H 0.523431 0.250805 0.726986 0.097 Uiso 1 1 calc R U . . .
C115 C 0.6458(11) 0.2774(3) 0.6230(12) 0.081(4) Uani 1 1 d . . . . .
H11G H 0.695951 0.286379 0.698067 0.097 Uiso 1 1 calc R U . . .
H11H H 0.692977 0.258162 0.594155 0.097 Uiso 1 1 calc R U . . .
C116 C 0.6331(10) 0.3039(2) 0.5209(10) 0.062(3) Uani 1 1 d . . . . .
H11I H 0.719966 0.311582 0.505205 0.074 Uiso 1 1 calc R U . . .
H11J H 0.591639 0.294099 0.442985 0.074 Uiso 1 1 calc R U . . .
C121 C 0.5854(9) 0.4385(2) 0.3387(10) 0.056(3) Uani 1 1 d . . . . .
H121 H 0.640584 0.447495 0.411894 0.067 Uiso 1 1 calc R U . . .
C122 C 0.6728(9) 0.4313(2) 0.2343(9) 0.055(3) Uani 1 1 d . . . . .
H12A H 0.742625 0.415989 0.265391 0.066 Uiso 1 1 calc R U . . .
H12B H 0.621519 0.420669 0.163149 0.066 Uiso 1 1 calc R U . . .
C123 C 0.7308(10) 0.4634(3) 0.1917(11) 0.069(3) Uani 1 1 d . . . . .
H12C H 0.784193 0.458672 0.123330 0.083 Uiso 1 1 calc R U . . .
H12D H 0.787552 0.473010 0.261494 0.083 Uiso 1 1 calc R U . . .
C124 C 0.6259(11) 0.4887(3) 0.1469(11) 0.072(3) Uani 1 1 d . . . . .
H12E H 0.666882 0.509411 0.122848 0.086 Uiso 1 1 calc R U . . .
H12F H 0.573162 0.479926 0.072899 0.086 Uiso 1 1 calc R U . . .
C125 C 0.5412(10) 0.4956(2) 0.2479(11) 0.066(3) Uani 1 1 d . . . . .
H12G H 0.470770 0.510557 0.215320 0.079 Uiso 1 1 calc R U . . .
H12H H 0.592352 0.507007 0.317171 0.079 Uiso 1 1 calc R U . . .
C126 C 0.4822(9) 0.4640(2) 0.2980(10) 0.060(3) Uani 1 1 d . . . . .
H12I H 0.434479 0.469710 0.369603 0.073 Uiso 1 1 calc R U . . .
H12J H 0.420110 0.454362 0.232528 0.073 Uiso 1 1 calc R U . . .
C211 C 0.2576(9) 0.2963(2) 0.2085(9) 0.054(3) Uani 1 1 d . . . . .
H211 H 0.178961 0.285638 0.236210 0.064 Uiso 1 1 calc R U . . .
C212 C 0.2273(11) 0.3058(3) 0.0739(10) 0.072(3) Uani 1 1 d . . . . .
H21A H 0.302190 0.317313 0.044583 0.086 Uiso 1 1 calc R U . . .
H21B H 0.152996 0.321121 0.065392 0.086 Uiso 1 1 calc R U . . .
C213 C 0.1955(12) 0.2750(3) -0.0057(12) 0.087(4) Uani 1 1 d . . . . .
H21C H 0.115827 0.264758 0.018815 0.105 Uiso 1 1 calc R U . . .
H21D H 0.179550 0.281544 -0.094113 0.105 Uiso 1 1 calc R U . . .
C214 C 0.3035(11) 0.2502(3) 0.0090(10) 0.067(3) Uani 1 1 d . . . . .
H21E H 0.278224 0.230168 -0.039781 0.081 Uiso 1 1 calc R U . . .
H21F H 0.381109 0.259604 -0.023232 0.081 Uiso 1 1 calc R U . . .
C215 C 0.3338(10) 0.2412(2) 0.1428(10) 0.063(3) Uani 1 1 d . . . . .
H21G H 0.407674 0.225791 0.151020 0.076 Uiso 1 1 calc R U . . .
H21H H 0.258836 0.229688 0.171819 0.076 Uiso 1 1 calc R U . . .
C216 C 0.3666(10) 0.2714(2) 0.2262(10) 0.060(3) Uani 1 1 d . . . . .
H21I H 0.379539 0.264433 0.314241 0.072 Uiso 1 1 calc R U . . .
H21J H 0.447477 0.281628 0.204426 0.072 Uiso 1 1 calc R U . . .
C221 C 0.1658(9) 0.3978(2) 0.4315(9) 0.052(3) Uani 1 1 d . . . . .
H221 H 0.094330 0.385801 0.467123 0.063 Uiso 1 1 calc R U . . .
C222 C 0.2603(9) 0.4117(2) 0.5361(9) 0.050(2) Uani 1 1 d . . . . .
H22A H 0.331552 0.423146 0.499911 0.060 Uiso 1 1 calc R U . . .
H22B H 0.297611 0.393415 0.588567 0.060 Uiso 1 1 calc R U . . .
C223 C 0.1916(11) 0.4362(3) 0.6169(10) 0.068(3) Uani 1 1 d . . . . .
H22C H 0.122511 0.424604 0.655952 0.081 Uiso 1 1 calc R U . . .
H22D H 0.253936 0.445022 0.683774 0.081 Uiso 1 1 calc R U . . .
C224 C 0.1339(11) 0.4644(3) 0.5362(12) 0.074(3) Uani 1 1 d . . . . .
H22E H 0.086165 0.479451 0.587202 0.089 Uiso 1 1 calc R U . . .
H22F H 0.203835 0.477146 0.503272 0.089 Uiso 1 1 calc R U . . .
C225 C 0.0451(11) 0.4514(3) 0.4312(12) 0.082(4) Uani 1 1 d . . . . .
H22G H 0.010724 0.470079 0.378937 0.098 Uiso 1 1 calc R U . . .
H22H H -0.028520 0.440352 0.464754 0.098 Uiso 1 1 calc R U . . .
C226 C 0.1111(10) 0.4270(3) 0.3506(10) 0.066(3) Uani 1 1 d . . . . .
H22I H 0.181796 0.438163 0.312640 0.079 Uiso 1 1 calc R U . . .
H22J H 0.048320 0.418725 0.282937 0.079 Uiso 1 1 calc R U . . .
C31 C -0.0396(10) 0.3702(2) 0.9283(9) 0.061(4) Uani 0.755(16) 1 d G U P B 1
C32 C -0.0942(9) 0.3389(3) 0.9152(9) 0.067(5) Uani 0.755(16) 1 d G U P B 1
H32 H -0.157414 0.332286 0.967372 0.081 Uiso 0.755(16) 1 calc R U P B 1
C33 C -0.0562(11) 0.3174(2) 0.8258(11) 0.069(5) Uani 0.755(16) 1 d G U P B 1
H33 H -0.093528 0.296060 0.816884 0.083 Uiso 0.755(16) 1 calc R U P B 1
C34 C 0.0363(11) 0.3271(2) 0.7495(10) 0.076(5) Uani 0.755(16) 1 d G U P B 1
H34 H 0.062249 0.312417 0.688453 0.091 Uiso 0.755(16) 1 calc R U P B 1
C35 C 0.0909(10) 0.3584(3) 0.7627(10) 0.073(5) Uani 0.755(16) 1 d G U P B 1
H35 H 0.154142 0.364999 0.710511 0.088 Uiso 0.755(16) 1 calc R U P B 1
C36 C 0.0530(10) 0.3799(2) 0.8520(11) 0.061(5) Uani 0.755(16) 1 d G U P B 1
H36 H 0.090259 0.401225 0.860999 0.073 Uiso 0.755(16) 1 calc R U P B 1
C37 C -0.0853(17) 0.3942(4) 1.0230(17) 0.089(6) Uani 0.755(16) 1 d . U P B 1
H37A H -0.011048 0.402074 1.078002 0.134 Uiso 0.755(16) 1 calc R U P B 1
H37B H -0.145873 0.383049 1.072417 0.134 Uiso 0.755(16) 1 calc R U P B 1
H37C H -0.128161 0.413034 0.979507 0.134 Uiso 0.755(16) 1 calc R U P B 1
C31A C 0.031(3) 0.3523(9) 0.832(4) 0.10(2) Uani 0.245(16) 1 d G U P B 2
C32A C -0.068(3) 0.3307(7) 0.854(3) 0.046(12) Uani 0.245(16) 1 d G U P B 2
H32A H -0.070524 0.309188 0.819281 0.055 Uiso 0.245(16) 1 calc R U P B 2
C33A C -0.162(3) 0.3405(8) 0.928(4) 0.092(19) Uani 0.245(16) 1 d G U P B 2
H33A H -0.229469 0.325736 0.943857 0.111 Uiso 0.245(16) 1 calc R U P B 2
C34A C -0.158(3) 0.3719(9) 0.980(3) 0.086(18) Uani 0.245(16) 1 d G U P B 2
H34A H -0.222757 0.378651 1.030578 0.104 Uiso 0.245(16) 1 calc R U P B 2
C35A C -0.060(4) 0.3935(7) 0.958(4) 0.067(16) Uani 0.245(16) 1 d G U P B 2
H35A H -0.057101 0.415019 0.992724 0.081 Uiso 0.245(16) 1 calc R U P B 2
C36A C 0.035(3) 0.3837(9) 0.884(4) 0.10(2) Uani 0.245(16) 1 d G U P B 2
H36A H 0.101845 0.398472 0.868148 0.115 Uiso 0.245(16) 1 calc R U P B 2
C37A C 0.119(6) 0.3389(16) 0.750(6) 0.11(2) Uani 0.245(16) 1 d . U P B 2
H37D H 0.200091 0.351126 0.760797 0.165 Uiso 0.245(16) 1 calc R U P B 2
H37E H 0.080746 0.340969 0.663519 0.165 Uiso 0.245(16) 1 calc R U P B 2
H37F H 0.134857 0.315595 0.769531 0.165 Uiso 0.245(16) 1 calc R U P B 2
C41 C -0.0484(18) 0.5017(5) -0.0395(18) 0.086(8) Uani 0.5 1 d DG U P C -1
C42 C -0.0555(18) 0.5253(4) 0.053(2) 0.108(14) Uani 0.5 1 d G U P C -1
H42 H -0.126235 0.540098 0.048851 0.129 Uiso 0.5 1 calc R U P C -1
C43 C 0.041(2) 0.5271(4) 0.1512(16) 0.089(8) Uani 0.5 1 d G U P C -1
H43 H 0.036182 0.543214 0.214336 0.107 Uiso 0.5 1 calc R U P C -1
C44 C 0.1446(19) 0.5054(5) 0.1571(16) 0.13(3) Uani 0.5 1 d G U P C -1
H44 H 0.210501 0.506679 0.224290 0.154 Uiso 0.5 1 calc R U P C -1
C45 C 0.1516(15) 0.4819(4) 0.0647(18) 0.080(7) Uani 0.5 1 d G U P C -1
H45 H 0.222404 0.467027 0.068760 0.096 Uiso 0.5 1 calc R U P C -1
C46 C 0.0552(18) 0.4800(4) -0.0336(16) 0.059(8) Uani 0.5 1 d G U P C -1
H46 H 0.059988 0.463910 -0.096726 0.070 Uiso 0.5 1 calc R U P C -1
C47 C -0.153(3) 0.4978(7) -0.141(3) 0.082(16) Uani 0.5 1 d D U P C -1
H47A H -0.218813 0.482816 -0.113924 0.123 Uiso 0.5 1 calc R U P C -1
H47B H -0.118613 0.488736 -0.214233 0.123 Uiso 0.5 1 calc R U P C -1
H47C H -0.192634 0.519374 -0.161113 0.123 Uiso 0.5 1 calc R U P C -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn N12 2.185(7) . ?
Sn N22 2.192(7) . ?
Sn N21 2.199(7) . ?
Sn N11 2.205(8) . ?
Sn S4A 2.41(3) . ?
Sn S1 2.457(12) . ?
Sn S6 2.569(15) . ?
Sn C21 2.626(10) . ?
Sn C11 2.638(9) . ?
Sn S1A 2.69(3) . ?
S1 S2 2.038(14) . ?
S2 S3 2.042(8) . ?
S3 S4 2.062(6) . ?
S4 S5 2.040(6) . ?
S5 S6 2.001(16) . ?
S1A S2A 2.02(3) . ?
S2A S3A 2.06(2) . ?
S3A S4A 2.10(3) . ?
N1 C11 1.362(11) . ?
N1 C2 1.451(12) . ?
N1 C1 1.458(12) . ?
N2 C21 1.403(12) . ?
N2 C4 1.427(12) . ?
N2 C3 1.471(13) . ?
N11 C11 1.341(11) . ?
N11 C111 1.461(11) . ?
N12 C11 1.353(11) . ?
N12 C121 1.472(11) . ?
N21 C21 1.325(12) . ?
N21 C211 1.477(11) . ?
N22 C21 1.369(12) . ?
N22 C221 1.471(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C111 C116 1.534(13) . ?
C111 C112 1.545(13) . ?
C111 H111 1.0000 . ?
C112 C113 1.494(12) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 C114 1.526(15) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C114 C115 1.538(15) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C115 C116 1.536(14) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C121 C126 1.526(12) . ?
C121 C122 1.550(13) . ?
C121 H121 1.0000 . ?
C122 C123 1.527(12) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C123 C124 1.540(14) . ?
C123 H12C 0.9900 . ?
C123 H12D 0.9900 . ?
C124 C125 1.501(14) . ?
C124 H12E 0.9900 . ?
C124 H12F 0.9900 . ?
C125 C126 1.544(13) . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C126 H12I 0.9900 . ?
C126 H12J 0.9900 . ?
C211 C212 1.508(13) . ?
C211 C216 1.518(13) . ?
C211 H211 1.0000 . ?
C212 C213 1.534(14) . ?
C212 H21A 0.9900 . ?
C212 H21B 0.9900 . ?
C213 C214 1.507(14) . ?
C213 H21C 0.9900 . ?
C213 H21D 0.9900 . ?
C214 C215 1.495(14) . ?
C214 H21E 0.9900 . ?
C214 H21F 0.9900 . ?
C215 C216 1.537(13) . ?
C215 H21G 0.9900 . ?
C215 H21H 0.9900 . ?
C216 H21I 0.9900 . ?
C216 H21J 0.9900 . ?
C221 C222 1.531(13) . ?
C221 C226 1.546(13) . ?
C221 H221 1.0000 . ?
C222 C223 1.546(12) . ?
C222 H22A 0.9900 . ?
C222 H22B 0.9900 . ?
C223 C224 1.526(14) . ?
C223 H22C 0.9900 . ?
C223 H22D 0.9900 . ?
C224 C225 1.487(15) . ?
C224 H22E 0.9900 . ?
C224 H22F 0.9900 . ?
C225 C226 1.530(14) . ?
C225 H22G 0.9900 . ?
C225 H22H 0.9900 . ?
C226 H22I 0.9900 . ?
C226 H22J 0.9900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 C37 1.526(18) . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C31A C37A 1.45(7) . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 C47 1.477(16) . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
N12 Sn N22 97.0(3) . . ?
N12 Sn N21 148.0(3) . . ?
N22 Sn N21 61.6(3) . . ?
N12 Sn N11 61.3(3) . . ?
N22 Sn N11 99.9(3) . . ?
N21 Sn N11 97.2(3) . . ?
N12 Sn S4A 104.1(9) . . ?
N22 Sn S4A 86.9(7) . . ?
N21 Sn S4A 98.5(9) . . ?
N11 Sn S4A 164.3(9) . . ?
N12 Sn S1 98.8(4) . . ?
N22 Sn S1 162.4(4) . . ?
N21 Sn S1 100.8(3) . . ?
N11 Sn S1 81.1(3) . . ?
N12 Sn S6 100.7(4) . . ?
N22 Sn S6 77.4(3) . . ?
N21 Sn S6 97.4(4) . . ?
N11 Sn S6 161.6(4) . . ?
S1 Sn S6 107.0(4) . . ?
N12 Sn C21 125.3(3) . . ?
N22 Sn C21 31.4(3) . . ?
N21 Sn C21 30.2(3) . . ?
N11 Sn C21 100.9(3) . . ?
S4A Sn C21 92.2(8) . . ?
S1 Sn C21 131.0(4) . . ?
S6 Sn C21 86.3(4) . . ?
N12 Sn C11 30.8(3) . . ?
N22 Sn C11 100.0(3) . . ?
N21 Sn C11 124.4(3) . . ?
N11 Sn C11 30.5(3) . . ?
S4A Sn C11 134.6(9) . . ?
S1 Sn C11 89.8(4) . . ?
S6 Sn C11 131.4(4) . . ?
C21 Sn C11 116.6(3) . . ?
N12 Sn S1A 97.5(7) . . ?
N22 Sn S1A 165.6(7) . . ?
N21 Sn S1A 105.2(7) . . ?
N11 Sn S1A 87.0(6) . . ?
S4A Sn S1A 89.7(8) . . ?
C21 Sn S1A 135.0(7) . . ?
C11 Sn S1A 92.4(7) . . ?
S2 S1 Sn 114.9(5) . . ?
S1 S2 S3 112.5(5) . . ?
S2 S3 S4 105.7(3) . . ?
S5 S4 S3 105.5(2) . . ?
S6 S5 S4 108.8(5) . . ?
S5 S6 Sn 115.9(6) . . ?
S2A S1A Sn 97.5(12) . . ?
S1A S2A S3A 98.7(12) . . ?
S2A S3A S4A 99.5(11) . . ?
S3A S4A Sn 106.5(10) . . ?
C11 N1 C2 120.6(8) . . ?
C11 N1 C1 122.9(8) . . ?
C2 N1 C1 116.2(8) . . ?
C21 N2 C4 121.6(9) . . ?
C21 N2 C3 119.9(9) . . ?
C4 N2 C3 118.2(9) . . ?
C11 N11 C111 123.2(8) . . ?
C11 N11 Sn 92.9(5) . . ?
C111 N11 Sn 140.1(6) . . ?
C11 N12 C121 122.1(8) . . ?
C11 N12 Sn 93.4(6) . . ?
C121 N12 Sn 134.6(6) . . ?
C21 N21 C211 121.7(8) . . ?
C21 N21 Sn 93.0(6) . . ?
C211 N21 Sn 133.9(6) . . ?
C21 N22 C221 122.8(8) . . ?
C21 N22 Sn 92.1(6) . . ?
C221 N22 Sn 142.4(6) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N11 C11 N12 112.4(8) . . ?
N11 C11 N1 123.8(9) . . ?
N12 C11 N1 123.8(9) . . ?
N11 C11 Sn 56.6(5) . . ?
N12 C11 Sn 55.8(5) . . ?
N1 C11 Sn 178.8(7) . . ?
N21 C21 N22 113.2(9) . . ?
N21 C21 N2 123.3(9) . . ?
N22 C21 N2 123.4(9) . . ?
N21 C21 Sn 56.7(5) . . ?
N22 C21 Sn 56.5(5) . . ?
N2 C21 Sn 179.5(8) . . ?
N11 C111 C116 109.5(8) . . ?
N11 C111 C112 111.5(8) . . ?
C116 C111 C112 108.9(8) . . ?
N11 C111 H111 109.0 . . ?
C116 C111 H111 109.0 . . ?
C112 C111 H111 109.0 . . ?
C113 C112 C111 112.6(8) . . ?
C113 C112 H11A 109.1 . . ?
C111 C112 H11A 109.1 . . ?
C113 C112 H11B 109.1 . . ?
C111 C112 H11B 109.1 . . ?
H11A C112 H11B 107.8 . . ?
C112 C113 C114 111.0(9) . . ?
C112 C113 H11C 109.4 . . ?
C114 C113 H11C 109.4 . . ?
C112 C113 H11D 109.4 . . ?
C114 C113 H11D 109.4 . . ?
H11C C113 H11D 108.0 . . ?
C113 C114 C115 111.7(9) . . ?
C113 C114 H11E 109.3 . . ?
C115 C114 H11E 109.3 . . ?
C113 C114 H11F 109.3 . . ?
C115 C114 H11F 109.3 . . ?
H11E C114 H11F 107.9 . . ?
C116 C115 C114 111.0(9) . . ?
C116 C115 H11G 109.4 . . ?
C114 C115 H11G 109.4 . . ?
C116 C115 H11H 109.4 . . ?
C114 C115 H11H 109.4 . . ?
H11G C115 H11H 108.0 . . ?
C111 C116 C115 111.5(9) . . ?
C111 C116 H11I 109.3 . . ?
C115 C116 H11I 109.3 . . ?
C111 C116 H11J 109.3 . . ?
C115 C116 H11J 109.3 . . ?
H11I C116 H11J 108.0 . . ?
N12 C121 C126 108.6(8) . . ?
N12 C121 C122 112.0(8) . . ?
C126 C121 C122 111.6(8) . . ?
N12 C121 H121 108.2 . . ?
C126 C121 H121 108.2 . . ?
C122 C121 H121 108.2 . . ?
C123 C122 C121 109.9(8) . . ?
C123 C122 H12A 109.7 . . ?
C121 C122 H12A 109.7 . . ?
C123 C122 H12B 109.7 . . ?
C121 C122 H12B 109.7 . . ?
H12A C122 H12B 108.2 . . ?
C122 C123 C124 111.8(9) . . ?
C122 C123 H12C 109.3 . . ?
C124 C123 H12C 109.3 . . ?
C122 C123 H12D 109.3 . . ?
C124 C123 H12D 109.3 . . ?
H12C C123 H12D 107.9 . . ?
C125 C124 C123 110.3(9) . . ?
C125 C124 H12E 109.6 . . ?
C123 C124 H12E 109.6 . . ?
C125 C124 H12F 109.6 . . ?
C123 C124 H12F 109.6 . . ?
H12E C124 H12F 108.1 . . ?
C124 C125 C126 112.8(9) . . ?
C124 C125 H12G 109.0 . . ?
C126 C125 H12G 109.0 . . ?
C124 C125 H12H 109.0 . . ?
C126 C125 H12H 109.0 . . ?
H12G C125 H12H 107.8 . . ?
C121 C126 C125 111.6(8) . . ?
C121 C126 H12I 109.3 . . ?
C125 C126 H12I 109.3 . . ?
C121 C126 H12J 109.3 . . ?
C125 C126 H12J 109.3 . . ?
H12I C126 H12J 108.0 . . ?
N21 C211 C212 112.4(8) . . ?
N21 C211 C216 109.5(8) . . ?
C212 C211 C216 111.9(8) . . ?
N21 C211 H211 107.6 . . ?
C212 C211 H211 107.6 . . ?
C216 C211 H211 107.6 . . ?
C211 C212 C213 110.2(9) . . ?
C211 C212 H21A 109.6 . . ?
C213 C212 H21A 109.6 . . ?
C211 C212 H21B 109.6 . . ?
C213 C212 H21B 109.6 . . ?
H21A C212 H21B 108.1 . . ?
C214 C213 C212 111.6(10) . . ?
C214 C213 H21C 109.3 . . ?
C212 C213 H21C 109.3 . . ?
C214 C213 H21D 109.3 . . ?
C212 C213 H21D 109.3 . . ?
H21C C213 H21D 108.0 . . ?
C215 C214 C213 110.3(9) . . ?
C215 C214 H21E 109.6 . . ?
C213 C214 H21E 109.6 . . ?
C215 C214 H21F 109.6 . . ?
C213 C214 H21F 109.6 . . ?
H21E C214 H21F 108.1 . . ?
C214 C215 C216 112.8(9) . . ?
C214 C215 H21G 109.0 . . ?
C216 C215 H21G 109.0 . . ?
C214 C215 H21H 109.0 . . ?
C216 C215 H21H 109.0 . . ?
H21G C215 H21H 107.8 . . ?
C211 C216 C215 109.6(8) . . ?
C211 C216 H21I 109.7 . . ?
C215 C216 H21I 109.7 . . ?
C211 C216 H21J 109.7 . . ?
C215 C216 H21J 109.7 . . ?
H21I C216 H21J 108.2 . . ?
N22 C221 C222 110.1(8) . . ?
N22 C221 C226 108.4(8) . . ?
C222 C221 C226 108.0(8) . . ?
N22 C221 H221 110.1 . . ?
C222 C221 H221 110.1 . . ?
C226 C221 H221 110.1 . . ?
C221 C222 C223 110.7(8) . . ?
C221 C222 H22A 109.5 . . ?
C223 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
C223 C222 H22B 109.5 . . ?
H22A C222 H22B 108.1 . . ?
C224 C223 C222 109.6(9) . . ?
C224 C223 H22C 109.7 . . ?
C222 C223 H22C 109.7 . . ?
C224 C223 H22D 109.7 . . ?
C222 C223 H22D 109.7 . . ?
H22C C223 H22D 108.2 . . ?
C225 C224 C223 110.5(10) . . ?
C225 C224 H22E 109.6 . . ?
C223 C224 H22E 109.6 . . ?
C225 C224 H22F 109.6 . . ?
C223 C224 H22F 109.6 . . ?
H22E C224 H22F 108.1 . . ?
C224 C225 C226 112.5(9) . . ?
C224 C225 H22G 109.1 . . ?
C226 C225 H22G 109.1 . . ?
C224 C225 H22H 109.1 . . ?
C226 C225 H22H 109.1 . . ?
H22G C225 H22H 107.8 . . ?
C225 C226 C221 109.5(9) . . ?
C225 C226 H22I 109.8 . . ?
C221 C226 H22I 109.8 . . ?
C225 C226 H22J 109.8 . . ?
C221 C226 H22J 109.8 . . ?
H22I C226 H22J 108.2 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C37 119.9(9) . . ?
C36 C31 C37 120.1(9) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A C37A 113(4) . . ?
C36A C31A C37A 126(4) . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C31A C36A H36A 120.0 . . ?
C31A C37A H37D 109.5 . . ?
C31A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C31A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C47 121.1(19) . . ?
C46 C41 C47 118.8(18) . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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
C111 N11 C11 N12 -161.6(8) . . . . ?
Sn N11 C11 N12 0.5(8) . . . . ?
C111 N11 C11 N1 19.4(14) . . . . ?
Sn N11 C11 N1 -178.6(8) . . . . ?
C111 N11 C11 Sn -162.1(10) . . . . ?
C121 N12 C11 N11 -150.6(8) . . . . ?
Sn N12 C11 N11 -0.5(8) . . . . ?
C121 N12 C11 N1 28.4(14) . . . . ?
Sn N12 C11 N1 178.6(8) . . . . ?
C121 N12 C11 Sn -150.1(9) . . . . ?
C2 N1 C11 N11 -142.1(9) . . . . ?
C1 N1 C11 N11 44.3(14) . . . . ?
C2 N1 C11 N12 38.9(14) . . . . ?
C1 N1 C11 N12 -134.6(10) . . . . ?
C211 N21 C21 N22 -151.1(8) . . . . ?
Sn N21 C21 N22 -3.0(8) . . . . ?
C211 N21 C21 N2 32.5(14) . . . . ?
Sn N21 C21 N2 -179.4(9) . . . . ?
C211 N21 C21 Sn -148.1(9) . . . . ?
C221 N22 C21 N21 -162.3(8) . . . . ?
Sn N22 C21 N21 3.0(8) . . . . ?
C221 N22 C21 N2 14.0(14) . . . . ?
Sn N22 C21 N2 179.4(9) . . . . ?
C221 N22 C21 Sn -165.3(10) . . . . ?
C4 N2 C21 N21 38.4(15) . . . . ?
C3 N2 C21 N21 -134.3(10) . . . . ?
C4 N2 C21 N22 -137.6(10) . . . . ?
C3 N2 C21 N22 49.7(14) . . . . ?
C11 N11 C111 C116 -124.2(9) . . . . ?
Sn N11 C111 C116 84.4(11) . . . . ?
C11 N11 C111 C112 115.2(10) . . . . ?
Sn N11 C111 C112 -36.1(13) . . . . ?
N11 C111 C112 C113 178.5(8) . . . . ?
C116 C111 C112 C113 57.5(11) . . . . ?
C111 C112 C113 C114 -56.9(12) . . . . ?
C112 C113 C114 C115 54.5(13) . . . . ?
C113 C114 C115 C116 -53.8(14) . . . . ?
N11 C111 C116 C115 -178.4(9) . . . . ?
C112 C111 C116 C115 -56.2(11) . . . . ?
C114 C115 C116 C111 55.5(13) . . . . ?
C11 N12 C121 C126 -146.2(9) . . . . ?
Sn N12 C121 C126 78.0(11) . . . . ?
C11 N12 C121 C122 90.2(11) . . . . ?
Sn N12 C121 C122 -45.6(11) . . . . ?
N12 C121 C122 C123 177.0(8) . . . . ?
C126 C121 C122 C123 55.1(11) . . . . ?
C121 C122 C123 C124 -57.2(12) . . . . ?
C122 C123 C124 C125 57.3(13) . . . . ?
C123 C124 C125 C126 -54.6(12) . . . . ?
N12 C121 C126 C125 -176.7(8) . . . . ?
C122 C121 C126 C125 -52.9(11) . . . . ?
C124 C125 C126 C121 53.4(12) . . . . ?
C21 N21 C211 C212 83.3(11) . . . . ?
Sn N21 C211 C212 -49.5(12) . . . . ?
C21 N21 C211 C216 -151.7(9) . . . . ?
Sn N21 C211 C216 75.5(11) . . . . ?
N21 C211 C212 C213 -180.0(9) . . . . ?
C216 C211 C212 C213 56.3(12) . . . . ?
C211 C212 C213 C214 -56.6(14) . . . . ?
C212 C213 C214 C215 56.2(14) . . . . ?
C213 C214 C215 C216 -56.0(13) . . . . ?
N21 C211 C216 C215 179.6(8) . . . . ?
C212 C211 C216 C215 -55.1(12) . . . . ?
C214 C215 C216 C211 55.2(12) . . . . ?
C21 N22 C221 C222 123.1(9) . . . . ?
Sn N22 C221 C222 -32.4(14) . . . . ?
C21 N22 C221 C226 -119.0(10) . . . . ?
Sn N22 C221 C226 85.5(12) . . . . ?
N22 C221 C222 C223 178.1(8) . . . . ?
C226 C221 C222 C223 60.0(11) . . . . ?
C221 C222 C223 C224 -59.1(11) . . . . ?
C222 C223 C224 C225 56.4(12) . . . . ?
C223 C224 C225 C226 -57.2(14) . . . . ?
C224 C225 C226 C221 58.5(13) . . . . ?
N22 C221 C226 C225 -177.6(8) . . . . ?
C222 C221 C226 C225 -58.4(11) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C37 C31 C32 C33 177.6(12) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C37 C31 C36 C35 -177.6(12) . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?
C37A C31A C32A C33A -178(4) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C31A 0.0 . . . . ?
C32A C31A C36A C35A 0.0 . . . . ?
C37A C31A C36A C35A 178(5) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C47 C41 C42 C43 176(3) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C47 C41 C46 C45 -176(3) . . . . ?

_refine_diff_density_max         0.706
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_17
_database_code_depnum_ccdc_archive 'CCDC 1814521'
_audit_update_record             
;
2018-01-03 deposited with the CCDC.
2018-03-06 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         'C18 H40 N6 Sn Te'
_chemical_formula_sum            'C18 H40 N6 Sn Te'
_chemical_formula_weight         586.85

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'
Te Te -0.5308 1.6751 '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/a'
_space_group_name_Hall           '-P 2yab '

_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'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   14.6986(3)
_cell_length_b                   9.2690(2)
_cell_length_c                   18.3539(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.4870(10)
_cell_angle_gamma                90
_cell_volume                     2479.24(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    45914
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.197
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_diffrn_ambient_temperature      150(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  'Nonius Kappa CCD'
_diffrn_measurement_method       '273 1.9 degree images with φ and ω scans'
_diffrn_reflns_number            40910
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.346
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5675
_reflns_number_gt                4703
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_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          
;
one disordered i-pr group in the ratio 60:40.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+1.3828P] 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         5675
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.36420(2) 0.40004(2) 0.26165(2) 0.02493(8) Uani 1 1 d . . . . .
Te1 Te 0.51828(2) 0.54434(2) 0.28489(2) 0.03553(8) Uani 1 1 d . . . . .
N1 N 0.1649(2) 0.5802(3) 0.12250(17) 0.0358(7) Uani 1 1 d . . . . .
N2 N 0.3257(2) 0.0237(3) 0.35794(16) 0.0361(7) Uani 1 1 d . . . . .
N11 N 0.23522(18) 0.5118(3) 0.24112(14) 0.0274(5) Uani 1 1 d . . . . .
N12 N 0.3049(2) 0.4441(3) 0.14564(15) 0.0284(6) Uani 1 1 d . . . . .
N21 N 0.33893(19) 0.2806(3) 0.36109(14) 0.0310(6) Uani 1 1 d . . . . .
N22 N 0.34477(18) 0.1687(3) 0.25403(14) 0.0277(6) Uani 1 1 d . . . . .
C1 C 0.1342(3) 0.5260(5) 0.0496(2) 0.0497(10) Uani 1 1 d . . . . .
H1A H 0.147812 0.422719 0.047596 0.075 Uiso 1 1 calc R U . . .
H1B H 0.166078 0.577557 0.013757 0.075 Uiso 1 1 calc R U . . .
H1C H 0.067911 0.541131 0.037990 0.075 Uiso 1 1 calc R U . . .
C2 C 0.1323(3) 0.7235(4) 0.1384(2) 0.0447(9) Uani 1 1 d . . . . .
H2A H 0.164813 0.757365 0.185313 0.067 Uiso 1 1 calc R U . . .
H2B H 0.066280 0.719598 0.141596 0.067 Uiso 1 1 calc R U . . .
H2C H 0.143764 0.789969 0.099139 0.067 Uiso 1 1 calc R U . . .
C3 C 0.2725(3) 0.0085(5) 0.4185(2) 0.0470(9) Uani 1 1 d . . . . .
H3A H 0.231252 0.091320 0.419304 0.070 Uiso 1 1 calc R U . . .
H3B H 0.313961 0.004316 0.464803 0.070 Uiso 1 1 calc R U . . .
H3C H 0.236350 -0.080504 0.412317 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3778(3) -0.1043(4) 0.3411(2) 0.0486(10) Uani 1 1 d . . . . .
H4A H 0.420927 -0.078096 0.306808 0.073 Uiso 1 1 calc R U . . .
H4B H 0.335429 -0.178283 0.318720 0.073 Uiso 1 1 calc R U . . .
H4C H 0.411943 -0.142148 0.386526 0.073 Uiso 1 1 calc R U . . .
C11 C 0.2335(2) 0.5138(3) 0.16769(18) 0.0285(7) Uani 1 1 d . . . . .
C21 C 0.3367(2) 0.1540(4) 0.32570(17) 0.0302(7) Uani 1 1 d . . . . .
C111 C 0.1503(2) 0.5178(4) 0.2758(2) 0.0345(7) Uani 1 1 d . . . . .
H111 H 0.108041 0.587442 0.246805 0.041 Uiso 0.61(3) 1 calc R U P A 1
H112 H 0.098612 0.551890 0.239012 0.041 Uiso 0.39(3) 1 calc R U P A 2
C112 C 0.1041(8) 0.3674(10) 0.2679(10) 0.053(3) Uani 0.61(3) 1 d . . P A 1
H11A H 0.048320 0.368204 0.291857 0.079 Uiso 0.61(3) 1 calc R U P A 1
H11B H 0.146647 0.294458 0.291156 0.079 Uiso 0.61(3) 1 calc R U P A 1
H11C H 0.088218 0.344422 0.215679 0.079 Uiso 0.61(3) 1 calc R U P A 1
C113 C 0.1642(7) 0.569(2) 0.3511(7) 0.049(3) Uani 0.61(3) 1 d . . P A 1
H11D H 0.104586 0.589486 0.367358 0.074 Uiso 0.61(3) 1 calc R U P A 1
H11E H 0.201129 0.657396 0.353976 0.074 Uiso 0.61(3) 1 calc R U P A 1
H11F H 0.196195 0.494997 0.382804 0.074 Uiso 0.61(3) 1 calc R U P A 1
C114 C 0.1703(12) 0.637(2) 0.3409(9) 0.039(4) Uani 0.39(3) 1 d . . P A 2
H11G H 0.115601 0.647551 0.365772 0.059 Uiso 0.39(3) 1 calc R U P A 2
H11H H 0.185277 0.729347 0.319792 0.059 Uiso 0.39(3) 1 calc R U P A 2
H11I H 0.221943 0.604499 0.376341 0.059 Uiso 0.39(3) 1 calc R U P A 2
C115 C 0.1238(10) 0.3756(15) 0.3090(13) 0.042(4) Uani 0.39(3) 1 d . . P A 2
H11J H 0.067427 0.388962 0.331501 0.063 Uiso 0.39(3) 1 calc R U P A 2
H11K H 0.173343 0.344074 0.346573 0.063 Uiso 0.39(3) 1 calc R U P A 2
H11L H 0.113468 0.302307 0.270342 0.063 Uiso 0.39(3) 1 calc R U P A 2
C121 C 0.3427(3) 0.4816(4) 0.07745(18) 0.0341(7) Uani 1 1 d . . . . .
H121 H 0.296968 0.453645 0.034613 0.041 Uiso 1 1 calc R U . . .
C122 C 0.3629(3) 0.6423(4) 0.0719(2) 0.0438(9) Uani 1 1 d . . . . .
H12A H 0.389209 0.661169 0.026390 0.066 Uiso 1 1 calc R U . . .
H12B H 0.406697 0.671858 0.114126 0.066 Uiso 1 1 calc R U . . .
H12C H 0.305876 0.697141 0.071495 0.066 Uiso 1 1 calc R U . . .
C123 C 0.4299(3) 0.3940(4) 0.0745(2) 0.0439(9) Uani 1 1 d . . . . .
H12D H 0.453696 0.412911 0.027963 0.066 Uiso 1 1 calc R U . . .
H12E H 0.415998 0.291021 0.078043 0.066 Uiso 1 1 calc R U . . .
H12F H 0.475992 0.421726 0.115550 0.066 Uiso 1 1 calc R U . . .
C211 C 0.3785(3) 0.2953(4) 0.43938(18) 0.0399(8) Uani 1 1 d . . . . .
H211 H 0.336793 0.245387 0.470221 0.048 Uiso 1 1 calc R U . . .
C212 C 0.3828(3) 0.4537(4) 0.4602(2) 0.0443(9) Uani 1 1 d . . . . .
H21A H 0.406554 0.463421 0.512368 0.066 Uiso 1 1 calc R U . . .
H21B H 0.321119 0.495557 0.451132 0.066 Uiso 1 1 calc R U . . .
H21C H 0.423453 0.504431 0.430503 0.066 Uiso 1 1 calc R U . . .
C213 C 0.4726(3) 0.2278(5) 0.4550(2) 0.0569(11) Uani 1 1 d . . . . .
H21D H 0.495819 0.239336 0.507201 0.085 Uiso 1 1 calc R U . . .
H21E H 0.514482 0.275449 0.425182 0.085 Uiso 1 1 calc R U . . .
H21F H 0.468657 0.124910 0.442737 0.085 Uiso 1 1 calc R U . . .
C221 C 0.3115(3) 0.0596(4) 0.19837(19) 0.0359(8) Uani 1 1 d . . . . .
H221 H 0.289095 -0.025156 0.224653 0.043 Uiso 1 1 calc R U . . .
C222 C 0.2313(3) 0.1162(4) 0.1451(2) 0.0439(9) Uani 1 1 d . . . . .
H22A H 0.210032 0.040496 0.109614 0.066 Uiso 1 1 calc R U . . .
H22B H 0.251232 0.200238 0.118861 0.066 Uiso 1 1 calc R U . . .
H22C H 0.181128 0.144237 0.172409 0.066 Uiso 1 1 calc R U . . .
C223 C 0.3902(3) 0.0086(4) 0.1589(2) 0.0505(10) Uani 1 1 d . . . . .
H22D H 0.366720 -0.057506 0.119163 0.076 Uiso 1 1 calc R U . . .
H22E H 0.435673 -0.041529 0.193738 0.076 Uiso 1 1 calc R U . . .
H22F H 0.419012 0.091893 0.138263 0.076 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 N11 2.150(3) . ?
Sn1 N22 2.166(3) . ?
Sn1 N21 2.207(3) . ?
Sn1 N12 2.231(3) . ?
Sn1 Te1 2.6169(3) . ?
Sn1 C21 2.621(3) . ?
Sn1 C11 2.629(3) . ?
N1 C11 1.366(4) . ?
N1 C1 1.445(5) . ?
N1 C2 1.455(5) . ?
N2 C21 1.363(4) . ?
N2 C3 1.446(5) . ?
N2 C4 1.467(5) . ?
N11 C11 1.345(4) . ?
N11 C111 1.474(4) . ?
N12 C11 1.339(4) . ?
N12 C121 1.475(4) . ?
N21 C21 1.340(4) . ?
N21 C211 1.484(4) . ?
N22 C21 1.343(4) . ?
N22 C221 1.474(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C111 C113 1.450(12) . ?
C111 C115 1.524(13) . ?
C111 C112 1.549(9) . ?
C111 C114 1.622(16) . ?
C111 H111 1.0000 . ?
C111 H112 1.0000 . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C121 C123 1.523(5) . ?
C121 C122 1.525(5) . ?
C121 H121 1.0000 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C211 C213 1.512(6) . ?
C211 C212 1.516(5) . ?
C211 H211 1.0000 . ?
C212 H21A 0.9800 . ?
C212 H21B 0.9800 . ?
C212 H21C 0.9800 . ?
C213 H21D 0.9800 . ?
C213 H21E 0.9800 . ?
C213 H21F 0.9800 . ?
C221 C223 1.519(6) . ?
C221 C222 1.523(5) . ?
C221 H221 1.0000 . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 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
N11 Sn1 N22 111.10(10) . . ?
N11 Sn1 N21 98.46(10) . . ?
N22 Sn1 N21 61.42(10) . . ?
N11 Sn1 N12 61.24(10) . . ?
N22 Sn1 N12 95.03(9) . . ?
N21 Sn1 N12 142.58(10) . . ?
N11 Sn1 Te1 120.45(7) . . ?
N22 Sn1 Te1 128.37(7) . . ?
N21 Sn1 Te1 110.91(7) . . ?
N12 Sn1 Te1 106.50(7) . . ?
N11 Sn1 C21 108.30(10) . . ?
N22 Sn1 C21 30.75(10) . . ?
N21 Sn1 C21 30.72(10) . . ?
N12 Sn1 C21 121.57(10) . . ?
Te1 Sn1 C21 123.52(7) . . ?
N11 Sn1 C11 30.65(10) . . ?
N22 Sn1 C11 106.01(10) . . ?
N21 Sn1 C11 123.80(10) . . ?
N12 Sn1 C11 30.61(10) . . ?
Te1 Sn1 C11 116.40(7) . . ?
C21 Sn1 C11 120.08(10) . . ?
C11 N1 C1 121.5(3) . . ?
C11 N1 C2 121.7(3) . . ?
C1 N1 C2 115.6(3) . . ?
C21 N2 C3 121.8(3) . . ?
C21 N2 C4 122.0(3) . . ?
C3 N2 C4 115.6(3) . . ?
C11 N11 C111 121.8(3) . . ?
C11 N11 Sn1 94.7(2) . . ?
C111 N11 Sn1 136.0(2) . . ?
C11 N12 C121 122.6(3) . . ?
C11 N12 Sn1 91.4(2) . . ?
C121 N12 Sn1 135.2(2) . . ?
C21 N21 C211 122.1(3) . . ?
C21 N21 Sn1 91.98(19) . . ?
C211 N21 Sn1 131.9(2) . . ?
C21 N22 C221 123.1(3) . . ?
C21 N22 Sn1 93.7(2) . . ?
C221 N22 Sn1 138.8(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N12 C11 N11 112.6(3) . . ?
N12 C11 N1 125.4(3) . . ?
N11 C11 N1 122.0(3) . . ?
N12 C11 Sn1 58.03(17) . . ?
N11 C11 Sn1 54.61(17) . . ?
N1 C11 Sn1 176.0(2) . . ?
N21 C21 N22 112.7(3) . . ?
N21 C21 N2 124.2(3) . . ?
N22 C21 N2 123.1(3) . . ?
N21 C21 Sn1 57.30(16) . . ?
N22 C21 Sn1 55.54(16) . . ?
N2 C21 Sn1 177.5(3) . . ?
C113 C111 N11 113.7(5) . . ?
N11 C111 C115 114.5(5) . . ?
C113 C111 C112 112.9(6) . . ?
N11 C111 C112 108.1(4) . . ?
N11 C111 C114 105.2(7) . . ?
C115 C111 C114 108.9(8) . . ?
C113 C111 H111 107.2 . . ?
N11 C111 H111 107.2 . . ?
C112 C111 H111 107.2 . . ?
N11 C111 H112 109.4 . . ?
C115 C111 H112 109.4 . . ?
C114 C111 H112 109.4 . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C111 C114 H11G 109.5 . . ?
C111 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C111 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C111 C115 H11J 109.5 . . ?
C111 C115 H11K 109.5 . . ?
H11J C115 H11K 109.5 . . ?
C111 C115 H11L 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
N12 C121 C123 108.4(3) . . ?
N12 C121 C122 112.6(3) . . ?
C123 C121 C122 110.3(3) . . ?
N12 C121 H121 108.5 . . ?
C123 C121 H121 108.5 . . ?
C122 C121 H121 108.5 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
N21 C211 C213 112.3(3) . . ?
N21 C211 C212 109.3(3) . . ?
C213 C211 C212 110.2(3) . . ?
N21 C211 H211 108.3 . . ?
C213 C211 H211 108.3 . . ?
C212 C211 H211 108.3 . . ?
C211 C212 H21A 109.5 . . ?
C211 C212 H21B 109.5 . . ?
H21A C212 H21B 109.5 . . ?
C211 C212 H21C 109.5 . . ?
H21A C212 H21C 109.5 . . ?
H21B C212 H21C 109.5 . . ?
C211 C213 H21D 109.5 . . ?
C211 C213 H21E 109.5 . . ?
H21D C213 H21E 109.5 . . ?
C211 C213 H21F 109.5 . . ?
H21D C213 H21F 109.5 . . ?
H21E C213 H21F 109.5 . . ?
N22 C221 C223 109.8(3) . . ?
N22 C221 C222 111.6(3) . . ?
C223 C221 C222 112.0(3) . . ?
N22 C221 H221 107.7 . . ?
C223 C221 H221 107.7 . . ?
C222 C221 H221 107.7 . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
H22D C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 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
C121 N12 C11 N11 -152.0(3) . . . . ?
Sn1 N12 C11 N11 -2.9(3) . . . . ?
C121 N12 C11 N1 28.4(5) . . . . ?
Sn1 N12 C11 N1 177.5(3) . . . . ?
C121 N12 C11 Sn1 -149.1(3) . . . . ?
C111 N11 C11 N12 -151.1(3) . . . . ?
Sn1 N11 C11 N12 3.0(3) . . . . ?
C111 N11 C11 N1 28.5(5) . . . . ?
Sn1 N11 C11 N1 -177.3(3) . . . . ?
C111 N11 C11 Sn1 -154.2(3) . . . . ?
C1 N1 C11 N12 32.2(5) . . . . ?
C2 N1 C11 N12 -134.8(4) . . . . ?
C1 N1 C11 N11 -147.4(4) . . . . ?
C2 N1 C11 N11 45.6(5) . . . . ?
C211 N21 C21 N22 -147.7(3) . . . . ?
Sn1 N21 C21 N22 -3.6(3) . . . . ?
C211 N21 C21 N2 33.5(5) . . . . ?
Sn1 N21 C21 N2 177.7(3) . . . . ?
C211 N21 C21 Sn1 -144.1(3) . . . . ?
C221 N22 C21 N21 -156.8(3) . . . . ?
Sn1 N22 C21 N21 3.6(3) . . . . ?
C221 N22 C21 N2 22.0(5) . . . . ?
Sn1 N22 C21 N2 -177.6(3) . . . . ?
C221 N22 C21 Sn1 -160.4(3) . . . . ?
C3 N2 C21 N21 31.2(5) . . . . ?
C4 N2 C21 N21 -139.4(4) . . . . ?
C3 N2 C21 N22 -147.4(3) . . . . ?
C4 N2 C21 N22 41.9(5) . . . . ?
C11 N11 C111 C113 -157.8(9) . . . . ?
Sn1 N11 C111 C113 60.9(9) . . . . ?
C11 N11 C111 C115 106.6(11) . . . . ?
Sn1 N11 C111 C115 -34.7(11) . . . . ?
C11 N11 C111 C112 76.0(8) . . . . ?
Sn1 N11 C111 C112 -65.4(8) . . . . ?
C11 N11 C111 C114 -133.9(7) . . . . ?
Sn1 N11 C111 C114 84.8(8) . . . . ?
C11 N12 C121 C123 173.1(3) . . . . ?
Sn1 N12 C121 C123 39.9(4) . . . . ?
C11 N12 C121 C122 50.7(4) . . . . ?
Sn1 N12 C121 C122 -82.5(4) . . . . ?
C21 N21 C211 C213 49.6(4) . . . . ?
Sn1 N21 C211 C213 -78.5(4) . . . . ?
C21 N21 C211 C212 172.2(3) . . . . ?
Sn1 N21 C211 C212 44.1(4) . . . . ?
C21 N22 C221 C223 -122.2(3) . . . . ?
Sn1 N22 C221 C223 88.3(4) . . . . ?
C21 N22 C221 C222 113.0(4) . . . . ?
Sn1 N22 C221 C222 -36.5(5) . . . . ?

_refine_diff_density_max         0.755
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_15
_database_code_depnum_ccdc_archive 'CCDC 1814517'
_audit_update_record             
;
2018-01-03 deposited with the CCDC.
2018-03-06 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         'C36 H80 N12 Se2 Sn2'
_chemical_formula_sum            'C36 H80 N12 Se2 Sn2'
_chemical_formula_weight         1076.42

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.94080(10)
_cell_length_b                   23.6098(3)
_cell_length_c                   15.9826(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.3502(6)
_cell_angle_gamma                90
_cell_volume                     4963.34(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    35946
_cell_measurement_theta_min      2.716
_cell_measurement_theta_max      27.485

_exptl_crystal_description       trapezoid
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    2.510
_shelx_estimated_absorpt_T_min   0.573
_shelx_estimated_absorpt_T_max   0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_diffrn_ambient_temperature      150(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  'Nonius Kappa CCD'
_diffrn_measurement_method       '273 2.0 degree images with φ and ω scans'
_diffrn_reflns_number            41171
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.016
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5661
_reflns_number_gt                5269
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_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)+(0.0136P)²+14.1579P] 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         5661
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0620
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_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 0.12757(2) 0.36694(2) 0.24463(2) 0.01886(5) Uani 1 1 d . . . . .
Se1 Se 0.05301(2) 0.35615(2) 0.37150(2) 0.02168(6) Uani 1 1 d . . . . .
N1 N 0.21751(18) 0.49834(9) 0.12563(16) 0.0313(5) Uani 1 1 d . . . . .
N2 N 0.34394(18) 0.24742(10) 0.33994(16) 0.0336(5) Uani 1 1 d . . . . .
N11 N 0.20225(16) 0.39998(8) 0.15248(13) 0.0227(4) Uani 1 1 d . . . . .
N12 N 0.15211(16) 0.46033(8) 0.23629(13) 0.0232(4) Uani 1 1 d . . . . .
N21 N 0.28187(16) 0.34116(9) 0.33938(14) 0.0253(4) Uani 1 1 d . . . . .
N22 N 0.18510(16) 0.28173(8) 0.23753(14) 0.0234(4) Uani 1 1 d . . . . .
C1 C 0.3190(2) 0.50073(14) 0.1189(2) 0.0418(7) Uani 1 1 d . . . . .
H1A H 0.357567 0.467162 0.147217 0.063 Uiso 1 1 calc R U . . .
H1B H 0.353830 0.534889 0.148790 0.063 Uiso 1 1 calc R U . . .
H1C H 0.313932 0.501738 0.056328 0.063 Uiso 1 1 calc R U . . .
C2 C 0.1556(3) 0.54893(12) 0.1001(2) 0.0396(7) Uani 1 1 d . . . . .
H2A H 0.085777 0.540406 0.097218 0.059 Uiso 1 1 calc R U . . .
H2B H 0.155755 0.561767 0.041854 0.059 Uiso 1 1 calc R U . . .
H2C H 0.183470 0.578794 0.144061 0.059 Uiso 1 1 calc R U . . .
C3 C 0.3751(3) 0.20921(14) 0.2835(2) 0.0478(8) Uani 1 1 d . . . . .
H3A H 0.346970 0.222002 0.221815 0.072 Uiso 1 1 calc R U . . .
H3B H 0.350126 0.171026 0.288672 0.072 Uiso 1 1 calc R U . . .
H3C H 0.449518 0.208626 0.301583 0.072 Uiso 1 1 calc R U . . .
C4 C 0.3827(3) 0.23517(15) 0.4341(2) 0.0499(8) Uani 1 1 d . . . . .
H4A H 0.349555 0.260019 0.465371 0.075 Uiso 1 1 calc R U . . .
H4B H 0.456278 0.241646 0.456527 0.075 Uiso 1 1 calc R U . . .
H4C H 0.368459 0.195557 0.444075 0.075 Uiso 1 1 calc R U . . .
C11 C 0.19132(19) 0.45419(10) 0.17095(16) 0.0235(5) Uani 1 1 d . . . . .
C21 C 0.2717(2) 0.28929(11) 0.30636(17) 0.0260(5) Uani 1 1 d . . . . .
C111 C 0.2159(2) 0.38144(11) 0.06933(16) 0.0269(5) Uani 1 1 d . . . . .
H111 H 0.230816 0.415469 0.038476 0.032 Uiso 1 1 calc R U . . .
C112 C 0.3061(2) 0.34073(14) 0.0894(2) 0.0403(7) Uani 1 1 d . . . . .
H11A H 0.316471 0.329792 0.033839 0.060 Uiso 1 1 calc R U . . .
H11B H 0.292235 0.306868 0.118930 0.060 Uiso 1 1 calc R U . . .
H11C H 0.367458 0.359472 0.128217 0.060 Uiso 1 1 calc R U . . .
C113 C 0.1197(2) 0.35340(13) 0.00836(18) 0.0368(7) Uani 1 1 d . . . . .
H11D H 0.129823 0.342588 -0.047332 0.055 Uiso 1 1 calc R U . . .
H11E H 0.062757 0.380013 -0.004079 0.055 Uiso 1 1 calc R U . . .
H11F H 0.104695 0.319539 0.037270 0.055 Uiso 1 1 calc R U . . .
C121 C 0.1555(2) 0.51381(10) 0.28483(17) 0.0279(5) Uani 1 1 d . . . . .
H121 H 0.111930 0.542117 0.242540 0.034 Uiso 1 1 calc R U . . .
C122 C 0.1109(2) 0.50431(11) 0.35871(18) 0.0320(6) Uani 1 1 d . . . . .
H12A H 0.109166 0.540328 0.388670 0.048 Uiso 1 1 calc R U . . .
H12B H 0.153058 0.477110 0.401540 0.048 Uiso 1 1 calc R U . . .
H12C H 0.041622 0.489387 0.333465 0.048 Uiso 1 1 calc R U . . .
C123 C 0.2624(2) 0.53906(12) 0.3249(2) 0.0385(7) Uani 1 1 d . . . . .
H12D H 0.258206 0.575245 0.353485 0.058 Uiso 1 1 calc R U . . .
H12E H 0.291789 0.545246 0.277761 0.058 Uiso 1 1 calc R U . . .
H12F H 0.305484 0.512801 0.368907 0.058 Uiso 1 1 calc R U . . .
C211 C 0.3806(2) 0.36492(12) 0.39213(18) 0.0311(6) Uani 1 1 d . . . . .
H211 H 0.430908 0.333357 0.411615 0.037 Uiso 1 1 calc R U . . .
C212 C 0.4183(2) 0.40680(14) 0.3375(2) 0.0410(7) Uani 1 1 d . . . . .
H21A H 0.481480 0.424399 0.375260 0.062 Uiso 1 1 calc R U . . .
H21B H 0.366719 0.436150 0.313725 0.062 Uiso 1 1 calc R U . . .
H21C H 0.430924 0.386800 0.288468 0.062 Uiso 1 1 calc R U . . .
C213 C 0.3690(3) 0.39314(15) 0.4738(2) 0.0448(7) Uani 1 1 d . . . . .
H21D H 0.433364 0.411054 0.508299 0.067 Uiso 1 1 calc R U . . .
H21E H 0.350628 0.364580 0.510402 0.067 Uiso 1 1 calc R U . . .
H21F H 0.315465 0.421954 0.455458 0.067 Uiso 1 1 calc R U . . .
C221 C 0.1230(2) 0.22983(11) 0.22102(19) 0.0315(6) Uani 1 1 d . . . . .
H221 H 0.050985 0.243168 0.204415 0.038 Uiso 1 1 calc R U . . .
C222 C 0.1397(2) 0.19230(13) 0.3030(2) 0.0431(7) Uani 1 1 d . . . . .
H22A H 0.085917 0.163664 0.290367 0.065 Uiso 1 1 calc R U . . .
H22B H 0.138019 0.215742 0.353061 0.065 Uiso 1 1 calc R U . . .
H22C H 0.205972 0.173521 0.317849 0.065 Uiso 1 1 calc R U . . .
C223 C 0.1284(3) 0.19652(13) 0.1412(2) 0.0475(8) Uani 1 1 d . . . . .
H22D H 0.077246 0.166323 0.127158 0.071 Uiso 1 1 calc R U . . .
H22E H 0.196197 0.179823 0.154830 0.071 Uiso 1 1 calc R U . . .
H22F H 0.115135 0.221950 0.090139 0.071 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 N22 2.1825(19) . ?
Sn1 N11 2.209(2) . ?
Sn1 N12 2.2421(19) . ?
Sn1 N21 2.265(2) . ?
Sn1 Se1 2.5796(3) . ?
Sn1 Se1 2.5982(3) 2 ?
Sn1 C21 2.657(2) . ?
Sn1 C11 2.667(2) . ?
N1 C11 1.386(3) . ?
N1 C2 1.451(4) . ?
N1 C1 1.455(4) . ?
N2 C21 1.386(3) . ?
N2 C3 1.441(4) . ?
N2 C4 1.450(4) . ?
N11 C11 1.333(3) . ?
N11 C111 1.470(3) . ?
N12 C11 1.337(3) . ?
N12 C121 1.474(3) . ?
N21 C21 1.322(3) . ?
N21 C211 1.466(3) . ?
N22 C21 1.349(3) . ?
N22 C221 1.473(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C111 C113 1.523(4) . ?
C111 C112 1.530(4) . ?
C111 H111 1.0000 . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C121 C122 1.522(4) . ?
C121 C123 1.535(4) . ?
C121 H121 1.0000 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C211 C213 1.522(4) . ?
C211 C212 1.523(4) . ?
C211 H211 1.0000 . ?
C212 H21A 0.9800 . ?
C212 H21B 0.9800 . ?
C212 H21C 0.9800 . ?
C213 H21D 0.9800 . ?
C213 H21E 0.9800 . ?
C213 H21F 0.9800 . ?
C221 C223 1.522(4) . ?
C221 C222 1.534(4) . ?
C221 H221 1.0000 . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 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
N22 Sn1 N11 91.63(7) . . ?
N22 Sn1 N12 146.87(8) . . ?
N11 Sn1 N12 59.87(7) . . ?
N22 Sn1 N21 60.21(8) . . ?
N11 Sn1 N21 89.29(8) . . ?
N12 Sn1 N21 100.03(8) . . ?
N22 Sn1 Se1 101.57(5) . . ?
N11 Sn1 Se1 163.92(5) . . ?
N12 Sn1 Se1 104.65(5) . . ?
N21 Sn1 Se1 89.35(5) . . ?
N22 Sn1 Se1 99.11(6) . 2 ?
N11 Sn1 Se1 96.75(5) . 2 ?
N12 Sn1 Se1 100.65(5) . 2 ?
N21 Sn1 Se1 158.72(6) . 2 ?
Se1 Sn1 Se1 90.253(9) . 2 ?
N22 Sn1 C21 30.40(8) . . ?
N11 Sn1 C21 91.48(7) . . ?
N12 Sn1 C21 126.10(8) . . ?
N21 Sn1 C21 29.84(8) . . ?
Se1 Sn1 C21 95.28(5) . . ?
Se1 Sn1 C21 129.21(6) 2 . ?
N22 Sn1 C11 120.47(8) . . ?
N11 Sn1 C11 29.90(7) . . ?
N12 Sn1 C11 30.05(7) . . ?
N21 Sn1 C11 96.96(8) . . ?
Se1 Sn1 C11 134.70(5) . . ?
Se1 Sn1 C11 98.40(5) 2 . ?
C21 Sn1 C11 112.04(8) . . ?
Sn1 Se1 Sn1 88.636(9) . 2 ?
C11 N1 C2 122.1(2) . . ?
C11 N1 C1 119.9(2) . . ?
C2 N1 C1 116.7(2) . . ?
C21 N2 C3 122.4(2) . . ?
C21 N2 C4 121.1(2) . . ?
C3 N2 C4 116.0(2) . . ?
C11 N11 C111 123.0(2) . . ?
C11 N11 Sn1 94.45(15) . . ?
C111 N11 Sn1 136.74(16) . . ?
C11 N12 C121 123.6(2) . . ?
C11 N12 Sn1 92.84(14) . . ?
C121 N12 Sn1 142.16(16) . . ?
C21 N21 C211 122.7(2) . . ?
C21 N21 Sn1 91.69(16) . . ?
C211 N21 Sn1 141.62(17) . . ?
C21 N22 C221 124.8(2) . . ?
C21 N22 Sn1 94.63(15) . . ?
C221 N22 Sn1 124.87(16) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N11 C11 N12 112.5(2) . . ?
N11 C11 N1 122.5(2) . . ?
N12 C11 N1 125.0(2) . . ?
N11 C11 Sn1 55.65(12) . . ?
N12 C11 Sn1 57.10(12) . . ?
N1 C11 Sn1 174.84(19) . . ?
N21 C21 N22 113.4(2) . . ?
N21 C21 N2 122.5(2) . . ?
N22 C21 N2 124.1(2) . . ?
N21 C21 Sn1 58.47(13) . . ?
N22 C21 Sn1 54.97(12) . . ?
N2 C21 Sn1 177.45(19) . . ?
N11 C111 C113 111.0(2) . . ?
N11 C111 C112 109.9(2) . . ?
C113 C111 C112 110.4(2) . . ?
N11 C111 H111 108.5 . . ?
C113 C111 H111 108.5 . . ?
C112 C111 H111 108.5 . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
N12 C121 C122 109.4(2) . . ?
N12 C121 C123 114.1(2) . . ?
C122 C121 C123 108.9(2) . . ?
N12 C121 H121 108.1 . . ?
C122 C121 H121 108.1 . . ?
C123 C121 H121 108.1 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
N21 C211 C213 108.4(2) . . ?
N21 C211 C212 110.8(2) . . ?
C213 C211 C212 111.3(3) . . ?
N21 C211 H211 108.8 . . ?
C213 C211 H211 108.8 . . ?
C212 C211 H211 108.8 . . ?
C211 C212 H21A 109.5 . . ?
C211 C212 H21B 109.5 . . ?
H21A C212 H21B 109.5 . . ?
C211 C212 H21C 109.5 . . ?
H21A C212 H21C 109.5 . . ?
H21B C212 H21C 109.5 . . ?
C211 C213 H21D 109.5 . . ?
C211 C213 H21E 109.5 . . ?
H21D C213 H21E 109.5 . . ?
C211 C213 H21F 109.5 . . ?
H21D C213 H21F 109.5 . . ?
H21E C213 H21F 109.5 . . ?
N22 C221 C223 113.0(2) . . ?
N22 C221 C222 114.4(2) . . ?
C223 C221 C222 112.4(2) . . ?
N22 C221 H221 105.3 . . ?
C223 C221 H221 105.3 . . ?
C222 C221 H221 105.3 . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
H22D C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 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
C111 N11 C11 N12 162.3(2) . . . . ?
Sn1 N11 C11 N12 5.2(2) . . . . ?
C111 N11 C11 N1 -17.1(4) . . . . ?
Sn1 N11 C11 N1 -174.2(2) . . . . ?
C111 N11 C11 Sn1 157.1(3) . . . . ?
C121 N12 C11 N11 164.2(2) . . . . ?
Sn1 N12 C11 N11 -5.1(2) . . . . ?
C121 N12 C11 N1 -16.4(4) . . . . ?
Sn1 N12 C11 N1 174.3(2) . . . . ?
C121 N12 C11 Sn1 169.3(3) . . . . ?
C2 N1 C11 N11 139.5(3) . . . . ?
C1 N1 C11 N11 -53.8(4) . . . . ?
C2 N1 C11 N12 -39.8(4) . . . . ?
C1 N1 C11 N12 126.9(3) . . . . ?
C211 N21 C21 N22 -159.0(2) . . . . ?
Sn1 N21 C21 N22 3.0(2) . . . . ?
C211 N21 C21 N2 20.8(4) . . . . ?
Sn1 N21 C21 N2 -177.2(2) . . . . ?
C211 N21 C21 Sn1 -161.9(3) . . . . ?
C221 N22 C21 N21 -142.0(2) . . . . ?
Sn1 N22 C21 N21 -3.1(2) . . . . ?
C221 N22 C21 N2 38.2(4) . . . . ?
Sn1 N22 C21 N2 177.1(2) . . . . ?
C221 N22 C21 Sn1 -139.0(3) . . . . ?
C3 N2 C21 N21 -137.7(3) . . . . ?
C4 N2 C21 N21 50.2(4) . . . . ?
C3 N2 C21 N22 42.1(4) . . . . ?
C4 N2 C21 N22 -130.0(3) . . . . ?
C11 N11 C111 C113 -106.5(3) . . . . ?
Sn1 N11 C111 C113 39.0(3) . . . . ?
C11 N11 C111 C112 131.0(3) . . . . ?
Sn1 N11 C111 C112 -83.4(3) . . . . ?
C11 N12 C121 C122 -175.9(2) . . . . ?
Sn1 N12 C121 C122 -13.5(4) . . . . ?
C11 N12 C121 C123 -53.6(3) . . . . ?
Sn1 N12 C121 C123 108.8(3) . . . . ?
C21 N21 C211 C213 -133.5(3) . . . . ?
Sn1 N21 C211 C213 76.5(3) . . . . ?
C21 N21 C211 C212 104.2(3) . . . . ?
Sn1 N21 C211 C212 -45.9(4) . . . . ?
C21 N22 C221 C223 -109.3(3) . . . . ?
Sn1 N22 C221 C223 123.6(2) . . . . ?
C21 N22 C221 C222 21.1(4) . . . . ?
Sn1 N22 C221 C222 -106.0(2) . . . . ?

_refine_diff_density_max         0.763
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 1814513'
_audit_update_record             
;
2018-01-03 deposited with the CCDC.
2018-03-06 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         'C30 H56 N6 Se4 Sn, C4 H8 O'
_chemical_formula_sum            'C34 H64 N6 O Se4 Sn'
_chemical_formula_weight         1007.44

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'
Se Se -0.0929 2.2259 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.6920(2)
_cell_length_b                   18.7310(4)
_cell_length_c                   19.3700(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.2130(10)
_cell_angle_gamma                90
_cell_volume                     4146.08(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    35347
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       cube
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.161
_shelx_estimated_absorpt_T_min   0.530
_shelx_estimated_absorpt_T_max   0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_diffrn_ambient_temperature      150(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  'Nonius Kappa CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            35347
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.258
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4753
_reflns_number_gt                4062
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_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)+(0.0336P)²+6.0238P] 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         4753
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0663
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.500000 0.34148(2) 0.250000 0.02368(7) Uani 1 2 d S T P . .
Se1 Se 0.32761(2) 0.24909(2) 0.21625(2) 0.03872(9) Uani 1 1 d . . . . .
Se2 Se 0.42559(4) 0.14481(2) 0.19924(2) 0.06334(12) Uani 1 1 d . . . . .
N1 N 0.31250(19) 0.45458(13) 0.36263(11) 0.0371(5) Uani 1 1 d . . . . .
N11 N 0.47014(17) 0.37701(11) 0.35270(10) 0.0265(4) Uani 1 1 d . . . . .
N12 N 0.35560(16) 0.41656(11) 0.25348(10) 0.0263(4) Uani 1 1 d . . . . .
C1 C 0.1864(2) 0.44919(18) 0.34984(17) 0.0471(7) Uani 1 1 d . . . . .
H1A H 0.158491 0.418314 0.308904 0.071 Uiso 1 1 calc R U . . .
H1B H 0.151913 0.496806 0.340463 0.071 Uiso 1 1 calc R U . . .
H1C H 0.163468 0.428798 0.391482 0.071 Uiso 1 1 calc R U . . .
C2 C 0.3683(3) 0.49596(18) 0.42371(16) 0.0508(8) Uani 1 1 d . . . . .
H2A H 0.452843 0.497833 0.426109 0.076 Uiso 1 1 calc R U . . .
H2B H 0.353454 0.473508 0.466657 0.076 Uiso 1 1 calc R U . . .
H2C H 0.336445 0.544533 0.419675 0.076 Uiso 1 1 calc R U . . .
C11 C 0.3770(2) 0.41654(13) 0.32365(12) 0.0272(5) Uani 1 1 d . . . . .
C111 C 0.4796(2) 0.34265(14) 0.42213(12) 0.0314(5) Uani 1 1 d . . . . .
H111 H 0.443774 0.375585 0.452233 0.038 Uiso 1 1 calc R U . . .
C112 C 0.4137(3) 0.27271(17) 0.41688(15) 0.0458(7) Uani 1 1 d . . . . .
H11G H 0.442936 0.240442 0.383981 0.055 Uiso 1 1 calc R U . . .
H11H H 0.329572 0.281568 0.397508 0.055 Uiso 1 1 calc R U . . .
C113 C 0.4286(3) 0.23656(19) 0.48933(17) 0.0566(9) Uani 1 1 d . . . . .
H11E H 0.392272 0.266497 0.520971 0.068 Uiso 1 1 calc R U . . .
H11F H 0.388450 0.189712 0.483977 0.068 Uiso 1 1 calc R U . . .
C114 C 0.5581(3) 0.2260(2) 0.52185(17) 0.0617(10) Uani 1 1 d . . . . .
H11I H 0.566740 0.203736 0.569009 0.074 Uiso 1 1 calc R U . . .
H11J H 0.593104 0.193546 0.491704 0.074 Uiso 1 1 calc R U . . .
C115 C 0.6215(3) 0.2965(2) 0.52884(15) 0.0521(8) Uani 1 1 d . . . . .
H11C H 0.705589 0.288430 0.549166 0.063 Uiso 1 1 calc R U . . .
H11D H 0.589894 0.327675 0.561588 0.063 Uiso 1 1 calc R U . . .
C116 C 0.6082(2) 0.33352(18) 0.45747(14) 0.0418(7) Uani 1 1 d . . . . .
H11A H 0.646375 0.380933 0.464190 0.050 Uiso 1 1 calc R U . . .
H11B H 0.647892 0.304919 0.426477 0.050 Uiso 1 1 calc R U . . .
C121 C 0.2788(2) 0.46812(13) 0.20906(12) 0.0280(5) Uani 1 1 d . . . . .
H121 H 0.244046 0.500200 0.240445 0.034 Uiso 1 1 calc R U . . .
C122 C 0.3468(2) 0.51413(15) 0.16615(14) 0.0351(6) Uani 1 1 d . . . . .
H12A H 0.408625 0.540984 0.198697 0.042 Uiso 1 1 calc R U . . .
H12B H 0.385110 0.482957 0.136511 0.042 Uiso 1 1 calc R U . . .
C123 C 0.2652(3) 0.56656(16) 0.11895(17) 0.0459(7) Uani 1 1 d . . . . .
H12G H 0.232401 0.600446 0.148872 0.055 Uiso 1 1 calc R U . . .
H12H H 0.310497 0.594347 0.090431 0.055 Uiso 1 1 calc R U . . .
C124 C 0.1659(3) 0.52787(18) 0.07004(16) 0.0461(7) Uani 1 1 d . . . . .
H12I H 0.197957 0.497678 0.036686 0.055 Uiso 1 1 calc R U . . .
H12J H 0.112121 0.563181 0.042205 0.055 Uiso 1 1 calc R U . . .
C125 C 0.0987(2) 0.48139(18) 0.11246(15) 0.0428(7) Uani 1 1 d . . . . .
H12C H 0.059699 0.512248 0.141989 0.051 Uiso 1 1 calc R U . . .
H12D H 0.037409 0.454439 0.079653 0.051 Uiso 1 1 calc R U . . .
C126 C 0.1795(2) 0.42921(15) 0.15966(13) 0.0331(6) Uani 1 1 d . . . . .
H12E H 0.212763 0.395342 0.129902 0.040 Uiso 1 1 calc R U . . .
H12F H 0.133926 0.401397 0.187961 0.040 Uiso 1 1 calc R U . . .
O1S O 0.000000 0.3192(2) 0.250000 0.0644(9) Uani 1 2 d S T P . .
C1S C 0.0523(5) 0.2772(3) 0.3059(2) 0.0901(15) Uani 1 1 d . . . . .
H1S1 H 0.026360 0.291893 0.349259 0.108 Uiso 1 1 calc R U . . .
H1S2 H 0.138418 0.282160 0.314392 0.108 Uiso 1 1 calc R U . . .
C2S C 0.0185(6) 0.2033(3) 0.2884(3) 0.113(2) Uani 1 1 d . . . . .
H2S1 H -0.046575 0.188636 0.310792 0.136 Uiso 1 1 calc R U . . .
H2S2 H 0.085440 0.170614 0.304158 0.136 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 N11 2.1945(19) . ?
Sn1 N11 2.1946(19) 2_655 ?
Sn1 N12 2.2092(19) 2_655 ?
Sn1 N12 2.2092(19) . ?
Sn1 Se1 2.6320(3) . ?
Sn1 Se1 2.6320(3) 2_655 ?
Se1 Se2 2.3229(5) . ?
Se2 Se2 2.3339(9) 2_655 ?
N1 C11 1.374(3) . ?
N1 C1 1.445(4) . ?
N1 C2 1.449(4) . ?
N11 C11 1.339(3) . ?
N11 C111 1.474(3) . ?
N12 C11 1.329(3) . ?
N12 C121 1.467(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C111 C112 1.513(4) . ?
C111 C116 1.524(3) . ?
C111 H111 1.0000 . ?
C112 C113 1.535(4) . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C113 C114 1.525(5) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C114 C115 1.505(5) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 C116 1.525(4) . ?
C115 H11C 0.9900 . ?
C115 H11D 0.9900 . ?
C116 H11A 0.9900 . ?
C116 H11B 0.9900 . ?
C121 C126 1.524(3) . ?
C121 C122 1.532(3) . ?
C121 H121 1.0000 . ?
C122 C123 1.530(4) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C123 C124 1.518(4) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 C125 1.524(4) . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C125 C126 1.523(4) . ?
C125 H12C 0.9900 . ?
C125 H12D 0.9900 . ?
C126 H12E 0.9900 . ?
C126 H12F 0.9900 . ?
O1S C1S 1.374(5) 2 ?
O1S C1S 1.374(5) . ?
C1S C2S 1.459(7) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C2S 1.461(11) 2 ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Sn1 N11 144.70(11) . 2_655 ?
N11 Sn1 N12 95.96(7) . 2_655 ?
N11 Sn1 N12 60.67(7) 2_655 2_655 ?
N11 Sn1 N12 60.67(7) . . ?
N11 Sn1 N12 95.96(7) 2_655 . ?
N12 Sn1 N12 100.94(11) 2_655 . ?
N11 Sn1 Se1 99.45(5) . . ?
N11 Sn1 Se1 103.56(5) 2_655 . ?
N12 Sn1 Se1 163.94(5) 2_655 . ?
N12 Sn1 Se1 82.88(5) . . ?
N11 Sn1 Se1 103.56(5) . 2_655 ?
N11 Sn1 Se1 99.45(5) 2_655 2_655 ?
N12 Sn1 Se1 82.88(5) 2_655 2_655 ?
N12 Sn1 Se1 163.94(5) . 2_655 ?
Se1 Sn1 Se1 97.778(15) . 2_655 ?
Se2 Se1 Sn1 102.322(15) . . ?
Se1 Se2 Se2 100.527(16) . 2_655 ?
C11 N1 C1 121.9(2) . . ?
C11 N1 C2 121.4(2) . . ?
C1 N1 C2 116.4(2) . . ?
C11 N11 C111 121.52(19) . . ?
C11 N11 Sn1 93.32(14) . . ?
C111 N11 Sn1 134.35(16) . . ?
C11 N12 C121 124.0(2) . . ?
C11 N12 Sn1 92.94(14) . . ?
C121 N12 Sn1 141.08(15) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N12 C11 N11 113.0(2) . . ?
N12 C11 N1 123.7(2) . . ?
N11 C11 N1 123.3(2) . . ?
N11 C111 C112 112.2(2) . . ?
N11 C111 C116 109.6(2) . . ?
C112 C111 C116 111.9(2) . . ?
N11 C111 H111 107.6 . . ?
C112 C111 H111 107.6 . . ?
C116 C111 H111 107.6 . . ?
C111 C112 C113 111.3(3) . . ?
C111 C112 H11G 109.4 . . ?
C113 C112 H11G 109.4 . . ?
C111 C112 H11H 109.4 . . ?
C113 C112 H11H 109.4 . . ?
H11G C112 H11H 108.0 . . ?
C114 C113 C112 110.2(3) . . ?
C114 C113 H11E 109.6 . . ?
C112 C113 H11E 109.6 . . ?
C114 C113 H11F 109.6 . . ?
C112 C113 H11F 109.6 . . ?
H11E C113 H11F 108.1 . . ?
C115 C114 C113 110.6(3) . . ?
C115 C114 H11I 109.5 . . ?
C113 C114 H11I 109.5 . . ?
C115 C114 H11J 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11I C114 H11J 108.1 . . ?
C114 C115 C116 111.3(3) . . ?
C114 C115 H11C 109.4 . . ?
C116 C115 H11C 109.4 . . ?
C114 C115 H11D 109.4 . . ?
C116 C115 H11D 109.4 . . ?
H11C C115 H11D 108.0 . . ?
C111 C116 C115 111.1(2) . . ?
C111 C116 H11A 109.4 . . ?
C115 C116 H11A 109.4 . . ?
C111 C116 H11B 109.4 . . ?
C115 C116 H11B 109.4 . . ?
H11A C116 H11B 108.0 . . ?
N12 C121 C126 110.1(2) . . ?
N12 C121 C122 111.40(19) . . ?
C126 C121 C122 110.0(2) . . ?
N12 C121 H121 108.4 . . ?
C126 C121 H121 108.4 . . ?
C122 C121 H121 108.4 . . ?
C123 C122 C121 110.8(2) . . ?
C123 C122 H12A 109.5 . . ?
C121 C122 H12A 109.5 . . ?
C123 C122 H12B 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 108.1 . . ?
C124 C123 C122 111.4(2) . . ?
C124 C123 H12G 109.4 . . ?
C122 C123 H12G 109.4 . . ?
C124 C123 H12H 109.4 . . ?
C122 C123 H12H 109.4 . . ?
H12G C123 H12H 108.0 . . ?
C123 C124 C125 110.5(2) . . ?
C123 C124 H12I 109.6 . . ?
C125 C124 H12I 109.6 . . ?
C123 C124 H12J 109.6 . . ?
C125 C124 H12J 109.6 . . ?
H12I C124 H12J 108.1 . . ?
C126 C125 C124 111.4(2) . . ?
C126 C125 H12C 109.3 . . ?
C124 C125 H12C 109.3 . . ?
C126 C125 H12D 109.3 . . ?
C124 C125 H12D 109.3 . . ?
H12C C125 H12D 108.0 . . ?
C125 C126 C121 111.3(2) . . ?
C125 C126 H12E 109.4 . . ?
C121 C126 H12E 109.4 . . ?
C125 C126 H12F 109.4 . . ?
C121 C126 H12F 109.4 . . ?
H12E C126 H12F 108.0 . . ?
C1S O1S C1S 110.0(5) 2 . ?
O1S C1S C2S 107.9(4) . . ?
O1S C1S H1S1 110.1 . . ?
C2S C1S H1S1 110.1 . . ?
O1S C1S H1S2 110.1 . . ?
C2S C1S H1S2 110.1 . . ?
H1S1 C1S H1S2 108.4 . . ?
C1S C2S C2S 104.1(3) . 2 ?
C1S C2S H2S1 110.9 . . ?
C2S C2S H2S1 110.9 2 . ?
C1S C2S H2S2 110.9 . . ?
C2S C2S H2S2 110.9 2 . ?
H2S1 C2S H2S2 109.0 . . ?

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
C121 N12 C11 N11 -164.4(2) . . . . ?
Sn1 N12 C11 N11 2.7(2) . . . . ?
C121 N12 C11 N1 14.0(4) . . . . ?
Sn1 N12 C11 N1 -179.0(2) . . . . ?
C111 N11 C11 N12 -151.7(2) . . . . ?
Sn1 N11 C11 N12 -2.7(2) . . . . ?
C111 N11 C11 N1 30.0(4) . . . . ?
Sn1 N11 C11 N1 179.0(2) . . . . ?
C1 N1 C11 N12 52.2(4) . . . . ?
C2 N1 C11 N12 -134.8(3) . . . . ?
C1 N1 C11 N11 -129.7(3) . . . . ?
C2 N1 C11 N11 43.3(4) . . . . ?
C11 N11 C111 C112 82.4(3) . . . . ?
Sn1 N11 C111 C112 -51.6(3) . . . . ?
C11 N11 C111 C116 -152.6(2) . . . . ?
Sn1 N11 C111 C116 73.4(3) . . . . ?
N11 C111 C112 C113 177.9(3) . . . . ?
C116 C111 C112 C113 54.2(3) . . . . ?
C111 C112 C113 C114 -56.0(4) . . . . ?
C112 C113 C114 C115 57.9(4) . . . . ?
C113 C114 C115 C116 -58.0(3) . . . . ?
N11 C111 C116 C115 -178.7(2) . . . . ?
C112 C111 C116 C115 -53.5(3) . . . . ?
C114 C115 C116 C111 55.4(3) . . . . ?
C11 N12 C121 C126 -121.2(2) . . . . ?
Sn1 N12 C121 C126 79.7(3) . . . . ?
C11 N12 C121 C122 116.5(3) . . . . ?
Sn1 N12 C121 C122 -42.6(3) . . . . ?
N12 C121 C122 C123 178.8(2) . . . . ?
C126 C121 C122 C123 56.4(3) . . . . ?
C121 C122 C123 C124 -56.9(3) . . . . ?
C122 C123 C124 C125 55.9(4) . . . . ?
C123 C124 C125 C126 -55.7(3) . . . . ?
C124 C125 C126 C121 56.6(3) . . . . ?
N12 C121 C126 C125 -179.6(2) . . . . ?
C122 C121 C126 C125 -56.5(3) . . . . ?
C1S O1S C1S C2S -8.0(3) 2 . . . ?
O1S C1S C2S C2S 20.4(8) . . . 2 ?

_refine_diff_density_max         1.042
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_h12alj42
_database_code_depnum_ccdc_archive 'CCDC 1814519'
_audit_update_record             
;
2018-01-03 deposited with the CCDC.
2018-03-06 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         'C37 H64 N6 Sn Te'
_chemical_formula_sum            'C37 H64 N6 Sn Te'
_chemical_formula_weight         839.23

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'
Te Te -0.5308 1.6751 '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/a '
_space_group_name_Hall           '-P 2yab '

_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'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   12.2727(3)
_cell_length_b                   27.0616(7)
_cell_length_c                   12.3569(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.8905(10)
_cell_angle_gamma                90
_cell_volume                     3983.94(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    134084
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      24.713

_exptl_crystal_description       rods
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.391
_shelx_estimated_absorpt_T_min   0.768
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_diffrn_ambient_temperature      150(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  'Nonius Kappa CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            43960
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         24.747
_diffrn_reflns_theta_full        24.747
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6747
_reflns_number_gt                5810
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_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)+(0.0255P)²+6.5408P] 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         6747
_refine_ls_number_parameters     411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_restrained_S_all      1.254
_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 -0.03749(2) 0.62608(2) 0.04944(2) 0.03374(9) Uani 1 1 d . . . . .
Te1 Te -0.23163(2) 0.59604(2) -0.07079(2) 0.04187(10) Uani 1 1 d . . . . .
N1 N 0.1071(3) 0.75038(12) -0.0221(3) 0.0392(8) Uani 1 1 d . . . . .
N2 N 0.1293(3) 0.55068(13) 0.3154(3) 0.0397(8) Uani 1 1 d . . . . .
C1 C 0.0553(4) 0.79885(16) -0.0150(4) 0.0496(11) Uani 1 1 d . . . . .
H1A H -0.016162 0.794371 0.005957 0.074 Uiso 1 1 calc R U . . .
H1B H 0.041929 0.815417 -0.087484 0.074 Uiso 1 1 calc R U . . .
H1C H 0.105701 0.819075 0.041423 0.074 Uiso 1 1 calc R U . . .
C2 C 0.1998(4) 0.75047(18) -0.0765(4) 0.0482(11) Uani 1 1 d . . . . .
H2A H 0.233776 0.717510 -0.070939 0.072 Uiso 1 1 calc R U . . .
H2B H 0.256199 0.774637 -0.040033 0.072 Uiso 1 1 calc R U . . .
H2C H 0.171883 0.759312 -0.155203 0.072 Uiso 1 1 calc R U . . .
C3 C 0.1724(4) 0.50164(17) 0.3033(4) 0.0542(12) Uani 1 1 d . . . . .
H3A H 0.152881 0.492216 0.224386 0.081 Uiso 1 1 calc R U . . .
H3B H 0.139177 0.477958 0.346111 0.081 Uiso 1 1 calc R U . . .
H3C H 0.254170 0.501593 0.331084 0.081 Uiso 1 1 calc R U . . .
C4 C 0.1296(4) 0.56510(19) 0.4290(4) 0.0505(11) Uani 1 1 d . . . . .
H4A H 0.106089 0.599682 0.429854 0.076 Uiso 1 1 calc R U . . .
H4B H 0.205436 0.561306 0.476662 0.076 Uiso 1 1 calc R U . . .
H4C H 0.077468 0.544027 0.457016 0.076 Uiso 1 1 calc R U . . .
N11 N 0.0124(3) 0.70188(12) 0.0885(3) 0.0347(7) Uani 1 1 d . . . . .
N12 N 0.0511(3) 0.66626(12) -0.0613(3) 0.0352(7) Uani 1 1 d . . . . .
N21 N 0.1023(3) 0.58075(12) 0.1300(3) 0.0374(8) Uani 1 1 d . . . . .
N22 N -0.0236(3) 0.60302(12) 0.2257(3) 0.0344(7) Uani 1 1 d . . . . .
C11 C 0.0577(3) 0.70720(15) 0.0004(3) 0.0346(9) Uani 1 1 d . . . . .
C111 C 0.0442(4) 0.73284(15) 0.1904(3) 0.0382(9) Uani 1 1 d . . . . .
H111 H 0.069051 0.765653 0.167835 0.046 Uiso 1 1 calc R U . . .
C112 C 0.1401(4) 0.71155(19) 0.2776(4) 0.0556(13) Uani 1 1 d . . . . .
H11A H 0.207108 0.708576 0.246619 0.067 Uiso 1 1 calc R U . . .
H11B H 0.119817 0.678048 0.298324 0.067 Uiso 1 1 calc R U . . .
C113 C 0.1681(4) 0.7443(2) 0.3818(4) 0.0600(13) Uani 1 1 d . . . . .
H11C H 0.228747 0.728725 0.439087 0.072 Uiso 1 1 calc R U . . .
H11D H 0.195672 0.776771 0.362537 0.072 Uiso 1 1 calc R U . . .
C114 C 0.0675(5) 0.7519(2) 0.4284(4) 0.0609(14) Uani 1 1 d . . . . .
H11E H 0.087095 0.774539 0.493193 0.073 Uiso 1 1 calc R U . . .
H11F H 0.044286 0.719929 0.454495 0.073 Uiso 1 1 calc R U . . .
C115 C -0.0283(4) 0.7735(2) 0.3416(4) 0.0686(16) Uani 1 1 d . . . . .
H11G H -0.007824 0.807106 0.322019 0.082 Uiso 1 1 calc R U . . .
H11H H -0.095081 0.776242 0.372926 0.082 Uiso 1 1 calc R U . . .
C116 C -0.0575(4) 0.7416(2) 0.2358(4) 0.0610(14) Uani 1 1 d . . . . .
H11I H -0.087828 0.709426 0.253202 0.073 Uiso 1 1 calc R U . . .
H11J H -0.116204 0.758302 0.178604 0.073 Uiso 1 1 calc R U . . .
C121 C 0.0258(4) 0.67135(15) -0.1840(3) 0.0397(10) Uani 1 1 d . . . . .
H121 H 0.090087 0.688753 -0.204032 0.048 Uiso 1 1 calc R U . . .
C122 C 0.0138(4) 0.62029(17) -0.2391(4) 0.0486(11) Uani 1 1 d . . . . .
H12A H -0.045805 0.601429 -0.215703 0.058 Uiso 1 1 calc R U . . .
H12B H 0.085085 0.601856 -0.214455 0.058 Uiso 1 1 calc R U . . .
C123 C -0.0161(5) 0.6252(2) -0.3670(4) 0.0591(14) Uani 1 1 d . . . . .
H12C H 0.047635 0.640776 -0.390403 0.071 Uiso 1 1 calc R U . . .
H12D H -0.027428 0.591870 -0.400674 0.071 Uiso 1 1 calc R U . . .
C124 C -0.1206(5) 0.6557(2) -0.4105(4) 0.0667(15) Uani 1 1 d . . . . .
H12E H -0.186371 0.638402 -0.395219 0.080 Uiso 1 1 calc R U . . .
H12F H -0.133332 0.659705 -0.492261 0.080 Uiso 1 1 calc R U . . .
C125 C -0.1090(5) 0.7064(2) -0.3553(4) 0.0656(15) Uani 1 1 d . . . . .
H12G H -0.180306 0.724861 -0.380343 0.079 Uiso 1 1 calc R U . . .
H12H H -0.049321 0.725351 -0.378416 0.079 Uiso 1 1 calc R U . . .
C126 C -0.0799(4) 0.70184(17) -0.2278(3) 0.0485(11) Uani 1 1 d . . . . .
H12I H -0.068931 0.735268 -0.194390 0.058 Uiso 1 1 calc R U . . .
H12J H -0.143489 0.686188 -0.204434 0.058 Uiso 1 1 calc R U . . .
C21 C 0.0700(4) 0.57726(14) 0.2259(3) 0.0360(9) Uani 1 1 d . . . . .
C211 C 0.2175(4) 0.57311(15) 0.1204(4) 0.0401(10) Uani 1 1 d . . . . .
H211 H 0.251872 0.546965 0.175164 0.048 Uiso 1 1 calc R U . . .
C212 C 0.2892(4) 0.61956(18) 0.1480(4) 0.0499(11) Uani 1 1 d . . . . .
H21A H 0.291227 0.630099 0.225191 0.060 Uiso 1 1 calc R U . . .
H21B H 0.255037 0.646575 0.097009 0.060 Uiso 1 1 calc R U . . .
C213 C 0.4089(4) 0.6102(2) 0.1367(4) 0.0554(12) Uani 1 1 d . . . . .
H21C H 0.452237 0.641374 0.150914 0.066 Uiso 1 1 calc R U . . .
H21D H 0.445688 0.585846 0.193579 0.066 Uiso 1 1 calc R U . . .
C214 C 0.4111(4) 0.59089(18) 0.0212(4) 0.0509(12) Uani 1 1 d . . . . .
H21E H 0.382872 0.616705 -0.035336 0.061 Uiso 1 1 calc R U . . .
H21F H 0.489213 0.582855 0.018903 0.061 Uiso 1 1 calc R U . . .
C215 C 0.3388(4) 0.54521(18) -0.0052(5) 0.0572(13) Uani 1 1 d . . . . .
H21G H 0.372381 0.518370 0.046550 0.069 Uiso 1 1 calc R U . . .
H21H H 0.337247 0.534187 -0.081958 0.069 Uiso 1 1 calc R U . . .
C216 C 0.2183(4) 0.55441(18) 0.0046(4) 0.0510(12) Uani 1 1 d . . . . .
H21I H 0.181918 0.579072 -0.051726 0.061 Uiso 1 1 calc R U . . .
H21J H 0.174780 0.523304 -0.010329 0.061 Uiso 1 1 calc R U . . .
C221 C -0.1071(3) 0.58354(15) 0.2842(3) 0.0381(9) Uani 1 1 d . . . . .
H221 H -0.072495 0.584374 0.366189 0.046 Uiso 1 1 calc R U . . .
C222 C -0.1397(4) 0.53035(16) 0.2517(4) 0.0458(11) Uani 1 1 d . . . . .
H22A H -0.072128 0.509127 0.271343 0.055 Uiso 1 1 calc R U . . .
H22B H -0.170292 0.528366 0.169997 0.055 Uiso 1 1 calc R U . . .
C223 C -0.2272(4) 0.51143(18) 0.3109(4) 0.0542(12) Uani 1 1 d . . . . .
H22C H -0.248439 0.477167 0.286580 0.065 Uiso 1 1 calc R U . . .
H22D H -0.194720 0.511015 0.392330 0.065 Uiso 1 1 calc R U . . .
C224 C -0.3307(4) 0.54387(18) 0.2851(4) 0.0518(12) Uani 1 1 d . . . . .
H22E H -0.385140 0.531782 0.326566 0.062 Uiso 1 1 calc R U . . .
H22F H -0.366813 0.542250 0.204443 0.062 Uiso 1 1 calc R U . . .
C225 C -0.2989(4) 0.59686(18) 0.3180(4) 0.0506(12) Uani 1 1 d . . . . .
H22G H -0.269514 0.598741 0.399865 0.061 Uiso 1 1 calc R U . . .
H22H H -0.366659 0.617926 0.297632 0.061 Uiso 1 1 calc R U . . .
C226 C -0.2106(4) 0.61643(16) 0.2611(4) 0.0429(10) Uani 1 1 d . . . . .
H22I H -0.242863 0.618179 0.179625 0.051 Uiso 1 1 calc R U . . .
H22J H -0.188723 0.650287 0.288102 0.051 Uiso 1 1 calc R U . . .
C1T C 0.6080(5) 0.3752(2) 0.3500(7) 0.0826(19) Uani 1 1 d . . . . .
C2T C 0.5384(6) 0.4090(3) 0.2874(6) 0.0848(19) Uani 1 1 d . . . . .
H2T H 0.539704 0.413496 0.211506 0.102 Uiso 1 1 calc R U . . .
C3T C 0.4644(6) 0.4375(3) 0.3330(7) 0.101(2) Uani 1 1 d . . . . .
H3T H 0.415876 0.460657 0.287606 0.121 Uiso 1 1 calc R U . . .
C4T C 0.4621(6) 0.4319(3) 0.4440(6) 0.102(2) Uani 1 1 d . . . . .
H4T H 0.408602 0.450036 0.472101 0.122 Uiso 1 1 calc R U . . .
C5T C 0.5332(8) 0.4014(4) 0.5130(9) 0.142(4) Uani 1 1 d . . . . .
H5T H 0.536030 0.400289 0.590515 0.170 Uiso 1 1 calc R U . . .
C6T C 0.6045(8) 0.3708(3) 0.4650(7) 0.113(3) Uani 1 1 d . . . . .
H6T H 0.650746 0.346887 0.510504 0.136 Uiso 1 1 calc R U . . .
C7T C 0.6881(6) 0.3459(3) 0.3013(7) 0.099(2) Uani 1 1 d . . . . .
H7TA H 0.738363 0.327003 0.360553 0.149 Uiso 1 1 calc R U . . .
H7TB H 0.732372 0.368319 0.266647 0.149 Uiso 1 1 calc R U . . .
H7TC H 0.645856 0.323084 0.244986 0.149 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 N21 2.150(3) . ?
Sn1 N11 2.162(3) . ?
Sn1 N12 2.226(3) . ?
Sn1 N22 2.232(3) . ?
Sn1 Te1 2.6163(4) . ?
Sn1 C21 2.619(4) . ?
Sn1 C11 2.625(4) . ?
N1 C11 1.375(5) . ?
N1 C2 1.453(5) . ?
N1 C1 1.469(5) . ?
N2 C21 1.372(5) . ?
N2 C3 1.450(6) . ?
N2 C4 1.456(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N11 C11 1.344(5) . ?
N11 C111 1.485(5) . ?
N12 C11 1.336(5) . ?
N12 C121 1.479(5) . ?
N21 C21 1.340(5) . ?
N21 C211 1.461(5) . ?
N22 C21 1.343(5) . ?
N22 C221 1.486(5) . ?
C111 C116 1.504(6) . ?
C111 C112 1.507(6) . ?
C111 H111 1.0000 . ?
C112 C113 1.533(6) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 C114 1.496(7) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C114 C115 1.505(8) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C115 C116 1.535(6) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C121 C126 1.522(6) . ?
C121 C122 1.531(6) . ?
C121 H121 1.0000 . ?
C122 C123 1.540(6) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C123 C124 1.512(8) . ?
C123 H12C 0.9900 . ?
C123 H12D 0.9900 . ?
C124 C125 1.524(8) . ?
C124 H12E 0.9900 . ?
C124 H12F 0.9900 . ?
C125 C126 1.535(6) . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C126 H12I 0.9900 . ?
C126 H12J 0.9900 . ?
C211 C216 1.519(6) . ?
C211 C212 1.525(6) . ?
C211 H211 1.0000 . ?
C212 C213 1.531(6) . ?
C212 H21A 0.9900 . ?
C212 H21B 0.9900 . ?
C213 C214 1.526(7) . ?
C213 H21C 0.9900 . ?
C213 H21D 0.9900 . ?
C214 C215 1.511(7) . ?
C214 H21E 0.9900 . ?
C214 H21F 0.9900 . ?
C215 C216 1.533(6) . ?
C215 H21G 0.9900 . ?
C215 H21H 0.9900 . ?
C216 H21I 0.9900 . ?
C216 H21J 0.9900 . ?
C221 C226 1.521(6) . ?
C221 C222 1.522(6) . ?
C221 H221 1.0000 . ?
C222 C223 1.526(6) . ?
C222 H22A 0.9900 . ?
C222 H22B 0.9900 . ?
C223 C224 1.513(7) . ?
C223 H22C 0.9900 . ?
C223 H22D 0.9900 . ?
C224 C225 1.516(7) . ?
C224 H22E 0.9900 . ?
C224 H22F 0.9900 . ?
C225 C226 1.522(6) . ?
C225 H22G 0.9900 . ?
C225 H22H 0.9900 . ?
C226 H22I 0.9900 . ?
C226 H22J 0.9900 . ?
C1T C2T 1.359(9) . ?
C1T C6T 1.438(10) . ?
C1T C7T 1.497(9) . ?
C2T C3T 1.408(9) . ?
C2T H2T 0.9500 . ?
C3T C4T 1.387(9) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.346(11) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.434(12) . ?
C5T H5T 0.9500 . ?
C6T H6T 0.9500 . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 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
N21 Sn1 N11 106.63(13) . . ?
N21 Sn1 N12 96.31(12) . . ?
N11 Sn1 N12 61.28(11) . . ?
N21 Sn1 N22 61.52(12) . . ?
N11 Sn1 N22 95.54(12) . . ?
N12 Sn1 N22 143.35(12) . . ?
N21 Sn1 Te1 127.06(9) . . ?
N11 Sn1 Te1 126.30(9) . . ?
N12 Sn1 Te1 108.39(9) . . ?
N22 Sn1 Te1 108.24(9) . . ?
N21 Sn1 C21 30.67(12) . . ?
N11 Sn1 C21 103.52(12) . . ?
N12 Sn1 C21 122.37(13) . . ?
N22 Sn1 C21 30.85(12) . . ?
Te1 Sn1 C21 121.61(9) . . ?
N21 Sn1 C11 103.53(13) . . ?
N11 Sn1 C11 30.69(12) . . ?
N12 Sn1 C11 30.59(12) . . ?
N22 Sn1 C11 121.67(12) . . ?
Te1 Sn1 C11 121.59(9) . . ?
C21 Sn1 C11 116.80(12) . . ?
C11 N1 C2 121.8(4) . . ?
C11 N1 C1 121.9(3) . . ?
C2 N1 C1 115.1(3) . . ?
C21 N2 C3 122.1(4) . . ?
C21 N2 C4 121.0(4) . . ?
C3 N2 C4 115.4(4) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C11 N11 C111 123.5(3) . . ?
C11 N11 Sn1 94.1(2) . . ?
C111 N11 Sn1 136.7(2) . . ?
C11 N12 C121 118.5(3) . . ?
C11 N12 Sn1 91.5(2) . . ?
C121 N12 Sn1 131.5(3) . . ?
C21 N21 C211 124.0(4) . . ?
C21 N21 Sn1 94.4(2) . . ?
C211 N21 Sn1 136.3(3) . . ?
C21 N22 C221 120.3(3) . . ?
C21 N22 Sn1 90.7(2) . . ?
C221 N22 Sn1 132.4(3) . . ?
N12 C11 N11 113.1(3) . . ?
N12 C11 N1 123.9(3) . . ?
N11 C11 N1 122.9(4) . . ?
N12 C11 Sn1 57.9(2) . . ?
N11 C11 Sn1 55.22(19) . . ?
N1 C11 Sn1 178.1(3) . . ?
N11 C111 C116 109.4(3) . . ?
N11 C111 C112 113.1(3) . . ?
C116 C111 C112 111.6(4) . . ?
N11 C111 H111 107.5 . . ?
C116 C111 H111 107.5 . . ?
C112 C111 H111 107.5 . . ?
C111 C112 C113 111.0(4) . . ?
C111 C112 H11A 109.4 . . ?
C113 C112 H11A 109.4 . . ?
C111 C112 H11B 109.4 . . ?
C113 C112 H11B 109.4 . . ?
H11A C112 H11B 108.0 . . ?
C114 C113 C112 111.3(4) . . ?
C114 C113 H11C 109.4 . . ?
C112 C113 H11C 109.4 . . ?
C114 C113 H11D 109.4 . . ?
C112 C113 H11D 109.4 . . ?
H11C C113 H11D 108.0 . . ?
C113 C114 C115 110.8(4) . . ?
C113 C114 H11E 109.5 . . ?
C115 C114 H11E 109.5 . . ?
C113 C114 H11F 109.5 . . ?
C115 C114 H11F 109.5 . . ?
H11E C114 H11F 108.1 . . ?
C114 C115 C116 111.8(5) . . ?
C114 C115 H11G 109.2 . . ?
C116 C115 H11G 109.2 . . ?
C114 C115 H11H 109.2 . . ?
C116 C115 H11H 109.2 . . ?
H11G C115 H11H 107.9 . . ?
C111 C116 C115 111.2(4) . . ?
C111 C116 H11I 109.4 . . ?
C115 C116 H11I 109.4 . . ?
C111 C116 H11J 109.4 . . ?
C115 C116 H11J 109.4 . . ?
H11I C116 H11J 108.0 . . ?
N12 C121 C126 111.5(3) . . ?
N12 C121 C122 110.2(3) . . ?
C126 C121 C122 110.4(4) . . ?
N12 C121 H121 108.2 . . ?
C126 C121 H121 108.2 . . ?
C122 C121 H121 108.2 . . ?
C121 C122 C123 110.6(4) . . ?
C121 C122 H12A 109.5 . . ?
C123 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C123 C122 H12B 109.5 . . ?
H12A C122 H12B 108.1 . . ?
C124 C123 C122 112.6(4) . . ?
C124 C123 H12C 109.1 . . ?
C122 C123 H12C 109.1 . . ?
C124 C123 H12D 109.1 . . ?
C122 C123 H12D 109.1 . . ?
H12C C123 H12D 107.8 . . ?
C123 C124 C125 110.6(4) . . ?
C123 C124 H12E 109.5 . . ?
C125 C124 H12E 109.5 . . ?
C123 C124 H12F 109.5 . . ?
C125 C124 H12F 109.5 . . ?
H12E C124 H12F 108.1 . . ?
C124 C125 C126 111.1(4) . . ?
C124 C125 H12G 109.4 . . ?
C126 C125 H12G 109.4 . . ?
C124 C125 H12H 109.4 . . ?
C126 C125 H12H 109.4 . . ?
H12G C125 H12H 108.0 . . ?
C121 C126 C125 112.2(4) . . ?
C121 C126 H12I 109.2 . . ?
C125 C126 H12I 109.2 . . ?
C121 C126 H12J 109.2 . . ?
C125 C126 H12J 109.2 . . ?
H12I C126 H12J 107.9 . . ?
N21 C21 N22 113.3(3) . . ?
N21 C21 N2 122.5(4) . . ?
N22 C21 N2 124.1(4) . . ?
N21 C21 Sn1 54.9(2) . . ?
N22 C21 Sn1 58.4(2) . . ?
N2 C21 Sn1 177.4(3) . . ?
N21 C211 C216 110.4(4) . . ?
N21 C211 C212 112.5(3) . . ?
C216 C211 C212 110.6(4) . . ?
N21 C211 H211 107.7 . . ?
C216 C211 H211 107.7 . . ?
C212 C211 H211 107.7 . . ?
C211 C212 C213 111.0(4) . . ?
C211 C212 H21A 109.4 . . ?
C213 C212 H21A 109.4 . . ?
C211 C212 H21B 109.4 . . ?
C213 C212 H21B 109.4 . . ?
H21A C212 H21B 108.0 . . ?
C214 C213 C212 112.0(4) . . ?
C214 C213 H21C 109.2 . . ?
C212 C213 H21C 109.2 . . ?
C214 C213 H21D 109.2 . . ?
C212 C213 H21D 109.2 . . ?
H21C C213 H21D 107.9 . . ?
C215 C214 C213 109.9(4) . . ?
C215 C214 H21E 109.7 . . ?
C213 C214 H21E 109.7 . . ?
C215 C214 H21F 109.7 . . ?
C213 C214 H21F 109.7 . . ?
H21E C214 H21F 108.2 . . ?
C214 C215 C216 112.2(4) . . ?
C214 C215 H21G 109.2 . . ?
C216 C215 H21G 109.2 . . ?
C214 C215 H21H 109.2 . . ?
C216 C215 H21H 109.2 . . ?
H21G C215 H21H 107.9 . . ?
C211 C216 C215 110.7(4) . . ?
C211 C216 H21I 109.5 . . ?
C215 C216 H21I 109.5 . . ?
C211 C216 H21J 109.5 . . ?
C215 C216 H21J 109.5 . . ?
H21I C216 H21J 108.1 . . ?
N22 C221 C226 110.1(3) . . ?
N22 C221 C222 112.0(3) . . ?
C226 C221 C222 110.4(4) . . ?
N22 C221 H221 108.1 . . ?
C226 C221 H221 108.1 . . ?
C222 C221 H221 108.1 . . ?
C221 C222 C223 111.2(4) . . ?
C221 C222 H22A 109.4 . . ?
C223 C222 H22A 109.4 . . ?
C221 C222 H22B 109.4 . . ?
C223 C222 H22B 109.4 . . ?
H22A C222 H22B 108.0 . . ?
C224 C223 C222 110.9(4) . . ?
C224 C223 H22C 109.5 . . ?
C222 C223 H22C 109.5 . . ?
C224 C223 H22D 109.5 . . ?
C222 C223 H22D 109.5 . . ?
H22C C223 H22D 108.1 . . ?
C223 C224 C225 110.1(4) . . ?
C223 C224 H22E 109.6 . . ?
C225 C224 H22E 109.6 . . ?
C223 C224 H22F 109.6 . . ?
C225 C224 H22F 109.6 . . ?
H22E C224 H22F 108.2 . . ?
C224 C225 C226 111.8(4) . . ?
C224 C225 H22G 109.3 . . ?
C226 C225 H22G 109.3 . . ?
C224 C225 H22H 109.3 . . ?
C226 C225 H22H 109.3 . . ?
H22G C225 H22H 107.9 . . ?
C221 C226 C225 111.4(4) . . ?
C221 C226 H22I 109.4 . . ?
C225 C226 H22I 109.4 . . ?
C221 C226 H22J 109.4 . . ?
C225 C226 H22J 109.4 . . ?
H22I C226 H22J 108.0 . . ?
C2T C1T C6T 117.0(7) . . ?
C2T C1T C7T 120.8(7) . . ?
C6T C1T C7T 122.1(7) . . ?
C1T C2T C3T 121.2(7) . . ?
C1T C2T H2T 119.4 . . ?
C3T C2T H2T 119.4 . . ?
C4T C3T C2T 120.3(7) . . ?
C4T C3T H3T 119.9 . . ?
C2T C3T H3T 119.9 . . ?
C5T C4T C3T 122.0(7) . . ?
C5T C4T H4T 119.0 . . ?
C3T C4T H4T 119.0 . . ?
C4T C5T C6T 117.3(9) . . ?
C4T C5T H5T 121.3 . . ?
C6T C5T H5T 121.3 . . ?
C5T C6T C1T 121.8(7) . . ?
C5T C6T H6T 119.1 . . ?
C1T C6T H6T 119.1 . . ?
C1T C7T H7TA 109.5 . . ?
C1T C7T H7TB 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
C1T C7T H7TC 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 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
C121 N12 C11 N11 140.8(4) . . . . ?
Sn1 N12 C11 N11 0.7(3) . . . . ?
C121 N12 C11 N1 -40.1(6) . . . . ?
Sn1 N12 C11 N1 179.8(4) . . . . ?
C121 N12 C11 Sn1 140.1(4) . . . . ?
C111 N11 C11 N12 156.3(4) . . . . ?
Sn1 N11 C11 N12 -0.7(4) . . . . ?
C111 N11 C11 N1 -22.7(6) . . . . ?
Sn1 N11 C11 N1 -179.8(3) . . . . ?
C111 N11 C11 Sn1 157.1(4) . . . . ?
C2 N1 C11 N12 -30.2(6) . . . . ?
C1 N1 C11 N12 136.6(4) . . . . ?
C2 N1 C11 N11 148.8(4) . . . . ?
C1 N1 C11 N11 -44.4(6) . . . . ?
C11 N11 C111 C116 144.9(4) . . . . ?
Sn1 N11 C111 C116 -69.6(5) . . . . ?
C11 N11 C111 C112 -90.0(5) . . . . ?
Sn1 N11 C111 C112 55.5(5) . . . . ?
N11 C111 C112 C113 -178.9(4) . . . . ?
C116 C111 C112 C113 -55.0(6) . . . . ?
C111 C112 C113 C114 56.3(6) . . . . ?
C112 C113 C114 C115 -56.4(6) . . . . ?
C113 C114 C115 C116 55.5(6) . . . . ?
N11 C111 C116 C115 179.9(4) . . . . ?
C112 C111 C116 C115 54.0(6) . . . . ?
C114 C115 C116 C111 -54.3(7) . . . . ?
C11 N12 C121 C126 -53.1(5) . . . . ?
Sn1 N12 C121 C126 68.1(4) . . . . ?
C11 N12 C121 C122 -176.0(4) . . . . ?
Sn1 N12 C121 C122 -54.8(5) . . . . ?
N12 C121 C122 C123 178.4(4) . . . . ?
C126 C121 C122 C123 54.8(5) . . . . ?
C121 C122 C123 C124 -55.7(6) . . . . ?
C122 C123 C124 C125 55.4(6) . . . . ?
C123 C124 C125 C126 -54.7(6) . . . . ?
N12 C121 C126 C125 -178.6(4) . . . . ?
C122 C121 C126 C125 -55.8(5) . . . . ?
C124 C125 C126 C121 55.9(6) . . . . ?
C211 N21 C21 N22 156.0(4) . . . . ?
Sn1 N21 C21 N22 -2.0(4) . . . . ?
C211 N21 C21 N2 -22.7(6) . . . . ?
Sn1 N21 C21 N2 179.3(3) . . . . ?
C211 N21 C21 Sn1 158.0(4) . . . . ?
C221 N22 C21 N21 143.9(4) . . . . ?
Sn1 N22 C21 N21 1.9(3) . . . . ?
C221 N22 C21 N2 -37.4(6) . . . . ?
Sn1 N22 C21 N2 -179.4(4) . . . . ?
C221 N22 C21 Sn1 142.0(4) . . . . ?
C3 N2 C21 N21 -44.9(6) . . . . ?
C4 N2 C21 N21 149.7(4) . . . . ?
C3 N2 C21 N22 136.6(4) . . . . ?
C4 N2 C21 N22 -28.9(6) . . . . ?
C21 N21 C211 C216 151.7(4) . . . . ?
Sn1 N21 C211 C216 -61.1(5) . . . . ?
C21 N21 C211 C212 -84.3(5) . . . . ?
Sn1 N21 C211 C212 63.0(5) . . . . ?
N21 C211 C212 C213 -179.8(4) . . . . ?
C216 C211 C212 C213 -55.9(5) . . . . ?
C211 C212 C213 C214 55.7(6) . . . . ?
C212 C213 C214 C215 -55.0(6) . . . . ?
C213 C214 C215 C216 55.5(6) . . . . ?
N21 C211 C216 C215 -178.7(4) . . . . ?
C212 C211 C216 C215 56.1(5) . . . . ?
C214 C215 C216 C211 -56.9(6) . . . . ?
C21 N22 C221 C226 -173.8(4) . . . . ?
Sn1 N22 C221 C226 -50.3(5) . . . . ?
C21 N22 C221 C222 -50.5(5) . . . . ?
Sn1 N22 C221 C222 73.0(4) . . . . ?
N22 C221 C222 C223 -178.8(4) . . . . ?
C226 C221 C222 C223 -55.8(5) . . . . ?
C221 C222 C223 C224 57.5(5) . . . . ?
C222 C223 C224 C225 -57.1(5) . . . . ?
C223 C224 C225 C226 56.4(5) . . . . ?
N22 C221 C226 C225 178.8(3) . . . . ?
C222 C221 C226 C225 54.6(5) . . . . ?
C224 C225 C226 C221 -55.6(5) . . . . ?
C6T C1T C2T C3T -1.5(11) . . . . ?
C7T C1T C2T C3T -178.7(7) . . . . ?
C1T C2T C3T C4T 0.7(12) . . . . ?
C2T C3T C4T C5T 3.5(14) . . . . ?
C3T C4T C5T C6T -6.4(15) . . . . ?
C4T C5T C6T C1T 5.5(15) . . . . ?
C2T C1T C6T C5T -1.6(12) . . . . ?
C7T C1T C6T C5T 175.6(8) . . . . ?

_refine_diff_density_max         0.629
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1814516'
_audit_update_record             
;
2018-01-03 deposited with the CCDC.
2018-03-06 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         'C13 H30 N4 Sn'
_chemical_formula_sum            'C13 H30 N4 Sn'
_chemical_formula_weight         361.10

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/a
_space_group_name_Hall           '-P 2yab'

_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'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   17.2010(3)
_cell_length_b                   8.66350(10)
_cell_length_c                   23.7650(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.8642(9)
_cell_angle_gamma                90
_cell_volume                     3489.13(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    43214
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.457
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_diffrn_ambient_temperature      150(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  'Nonius Kappa CCD'
_diffrn_measurement_method       '270 1.5 degree images with ω scans'
_diffrn_reflns_number            51109
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.593
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7956
_reflns_number_gt                6418
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_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)+(0.0347P)²+1.2406P] 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         7956
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
C1 C 0.2233(2) 0.1056(4) 0.07124(15) 0.0535(9) Uani 1 1 d . . . . .
H1A H 0.221426 0.172818 0.037867 0.080 Uiso 1 1 calc R U . . .
H1B H 0.170069 0.094750 0.080320 0.080 Uiso 1 1 calc R U . . .
H1C H 0.243347 0.003833 0.062841 0.080 Uiso 1 1 calc R U . . .
C2 C 0.2796(2) 0.0926(3) 0.17352(14) 0.0452(7) Uani 1 1 d . . . . .
H2A H 0.321237 0.138986 0.201740 0.068 Uiso 1 1 calc R U . . .
H2B H 0.291704 -0.016491 0.168435 0.068 Uiso 1 1 calc R U . . .
H2C H 0.228921 0.101214 0.186901 0.068 Uiso 1 1 calc R U . . .
C3 C 0.50954(18) 0.4347(4) 0.19092(13) 0.0423(7) Uani 1 1 d . . . . .
H3A H 0.462871 0.372985 0.194390 0.063 Uiso 1 1 calc R U . . .
H3B H 0.532343 0.476961 0.228375 0.063 Uiso 1 1 calc R U . . .
H3C H 0.548645 0.369448 0.176886 0.063 Uiso 1 1 calc R U . . .
C4 C 0.55340(17) 0.6575(4) 0.14475(15) 0.0444(7) Uani 1 1 d . . . . .
H4A H 0.534820 0.743935 0.119387 0.067 Uiso 1 1 calc R U . . .
H4B H 0.592173 0.597262 0.128242 0.067 Uiso 1 1 calc R U . . .
H4C H 0.577993 0.697348 0.182172 0.067 Uiso 1 1 calc R U . . .
C5 C 0.4800(2) 0.6022(3) 0.34784(15) 0.0491(8) Uani 1 1 d . . . . .
H5A H 0.436698 0.635286 0.317965 0.074 Uiso 1 1 calc R U . . .
H5B H 0.467128 0.501909 0.362965 0.074 Uiso 1 1 calc R U . . .
H5C H 0.528570 0.593042 0.331709 0.074 Uiso 1 1 calc R U . . .
C6 C 0.54902(19) 0.6775(4) 0.44320(14) 0.0505(8) Uani 1 1 d . . . . .
H6A H 0.555331 0.765405 0.469543 0.076 Uiso 1 1 calc R U . . .
H6B H 0.599694 0.654437 0.431484 0.076 Uiso 1 1 calc R U . . .
H6C H 0.531188 0.587199 0.462326 0.076 Uiso 1 1 calc R U . . .
C7 C 0.19719(18) 1.1434(4) 0.33619(15) 0.0497(8) Uani 1 1 d . . . . .
H7A H 0.211559 1.243279 0.354395 0.075 Uiso 1 1 calc R U . . .
H7B H 0.163258 1.086864 0.358253 0.075 Uiso 1 1 calc R U . . .
H7C H 0.168828 1.160134 0.297256 0.075 Uiso 1 1 calc R U . . .
C8 C 0.25021(18) 0.9024(4) 0.31027(14) 0.0438(7) Uani 1 1 d . . . . .
H8A H 0.299398 0.849610 0.306348 0.066 Uiso 1 1 calc R U . . .
H8B H 0.216815 0.911913 0.272640 0.066 Uiso 1 1 calc R U . . .
H8C H 0.222319 0.842537 0.335609 0.066 Uiso 1 1 calc R U . . .
C11 C 0.31624(14) 0.3067(3) 0.11396(11) 0.0288(5) Uani 1 1 d . . . . .
C21 C 0.44813(14) 0.8510(3) 0.38974(11) 0.0271(5) Uani 1 1 d . . . . .
C111 C 0.40614(17) 0.2108(3) 0.04740(12) 0.0374(6) Uani 1 1 d . . . . .
C112 C 0.3617(2) 0.1537(4) -0.01006(14) 0.0544(9) Uani 1 1 d . . . . .
H11A H 0.340372 0.242179 -0.033395 0.082 Uiso 1 1 calc R U . . .
H11B H 0.318314 0.086125 -0.003712 0.082 Uiso 1 1 calc R U . . .
H11C H 0.397897 0.096028 -0.029915 0.082 Uiso 1 1 calc R U . . .
C113 C 0.4320(2) 0.0753(4) 0.08721(16) 0.0522(8) Uani 1 1 d . . . . .
H11D H 0.459769 0.114237 0.123928 0.078 Uiso 1 1 calc R U . . .
H11E H 0.467375 0.008244 0.069987 0.078 Uiso 1 1 calc R U . . .
H11F H 0.385520 0.016412 0.093284 0.078 Uiso 1 1 calc R U . . .
C114 C 0.4800(2) 0.2948(4) 0.03533(16) 0.0540(9) Uani 1 1 d . . . . .
H11G H 0.509699 0.335520 0.071142 0.081 Uiso 1 1 calc R U . . .
H11H H 0.464383 0.380082 0.008721 0.081 Uiso 1 1 calc R U . . .
H11I H 0.513264 0.222348 0.018423 0.081 Uiso 1 1 calc R U . . .
C121 C 0.25521(15) 0.4792(3) 0.18135(12) 0.0327(6) Uani 1 1 d . . . . .
C122 C 0.2810(2) 0.4336(4) 0.24398(13) 0.0463(7) Uani 1 1 d . . . . .
H12A H 0.335661 0.466339 0.256937 0.069 Uiso 1 1 calc R U . . .
H12B H 0.277251 0.321289 0.247767 0.069 Uiso 1 1 calc R U . . .
H12C H 0.246588 0.483822 0.267328 0.069 Uiso 1 1 calc R U . . .
C123 C 0.17198(17) 0.4205(4) 0.15794(15) 0.0442(7) Uani 1 1 d . . . . .
H12D H 0.158710 0.444615 0.117132 0.066 Uiso 1 1 calc R U . . .
H12E H 0.134008 0.470690 0.178366 0.066 Uiso 1 1 calc R U . . .
H12F H 0.169974 0.308479 0.163330 0.066 Uiso 1 1 calc R U . . .
C124 C 0.25325(18) 0.6558(3) 0.17870(15) 0.0440(7) Uani 1 1 d . . . . .
H12G H 0.235640 0.689012 0.139150 0.066 Uiso 1 1 calc R U . . .
H12H H 0.306230 0.696577 0.192548 0.066 Uiso 1 1 calc R U . . .
H12I H 0.216641 0.694954 0.202721 0.066 Uiso 1 1 calc R U . . .
C211 C 0.50384(15) 0.9766(3) 0.30855(11) 0.0330(6) Uani 1 1 d . . . . .
C212 C 0.4767(2) 0.8966(4) 0.25104(13) 0.0486(8) Uani 1 1 d . . . . .
H21A H 0.421397 0.922487 0.236826 0.073 Uiso 1 1 calc R U . . .
H21B H 0.482091 0.784605 0.255966 0.073 Uiso 1 1 calc R U . . .
H21C H 0.509401 0.931644 0.223546 0.073 Uiso 1 1 calc R U . . .
C213 C 0.58818(17) 0.9269(4) 0.33474(15) 0.0457(8) Uani 1 1 d . . . . .
H21D H 0.602756 0.972994 0.372746 0.069 Uiso 1 1 calc R U . . .
H21E H 0.625010 0.961878 0.310188 0.069 Uiso 1 1 calc R U . . .
H21F H 0.590492 0.814154 0.337981 0.069 Uiso 1 1 calc R U . . .
C214 C 0.50507(19) 1.1507(4) 0.29802(14) 0.0457(7) Uani 1 1 d . . . . .
H21G H 0.523116 1.204134 0.334246 0.069 Uiso 1 1 calc R U . . .
H21H H 0.451814 1.185911 0.281755 0.069 Uiso 1 1 calc R U . . .
H21I H 0.541075 1.173557 0.271309 0.069 Uiso 1 1 calc R U . . .
C221 C 0.36774(17) 0.8014(3) 0.46766(12) 0.0384(6) Uani 1 1 d . . . . .
C222 C 0.4194(2) 0.7903(4) 0.52708(13) 0.0501(8) Uani 1 1 d . . . . .
H22A H 0.437469 0.893650 0.540039 0.075 Uiso 1 1 calc R U . . .
H22B H 0.465233 0.724535 0.524991 0.075 Uiso 1 1 calc R U . . .
H22C H 0.388600 0.745523 0.554087 0.075 Uiso 1 1 calc R U . . .
C223 C 0.3450(2) 0.6405(4) 0.44369(15) 0.0507(8) Uani 1 1 d . . . . .
H22D H 0.313415 0.650148 0.405397 0.076 Uiso 1 1 calc R U . . .
H22E H 0.314057 0.587193 0.468783 0.076 Uiso 1 1 calc R U . . .
H22F H 0.392878 0.581141 0.441536 0.076 Uiso 1 1 calc R U . . .
C224 C 0.2921(2) 0.8888(4) 0.47416(16) 0.0558(9) Uani 1 1 d . . . . .
H22G H 0.257794 0.896812 0.436856 0.084 Uiso 1 1 calc R U . . .
H22H H 0.305851 0.992544 0.489101 0.084 Uiso 1 1 calc R U . . .
H22I H 0.264511 0.832918 0.500690 0.084 Uiso 1 1 calc R U . . .
N1 N 0.27486(13) 0.1727(3) 0.11949(10) 0.0337(5) Uani 1 1 d . . . . .
N2 N 0.48714(13) 0.5597(3) 0.15131(10) 0.0355(5) Uani 1 1 d . . . . .
N3 N 0.49135(13) 0.7150(3) 0.39349(10) 0.0341(5) Uani 1 1 d . . . . .
N4 N 0.26807(13) 1.0545(3) 0.33421(11) 0.0362(5) Uani 1 1 d . . . . .
N11 N 0.36082(13) 0.3282(3) 0.07348(9) 0.0314(5) Uani 1 1 d . . . . .
N12 N 0.31621(12) 0.4316(2) 0.14730(9) 0.0268(4) Uani 1 1 d . . . . .
N21 N 0.44510(12) 0.9520(2) 0.34668(9) 0.0281(5) Uani 1 1 d . . . . .
N22 N 0.40560(13) 0.8977(3) 0.42838(9) 0.0303(5) Uani 1 1 d . . . . .
Sn1 Sn 0.38260(2) 0.57635(2) 0.09510(2) 0.03090(6) Uani 1 1 d . . . . .
Sn2 Sn 0.37248(2) 1.12102(2) 0.38426(2) 0.03113(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.446(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.449(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N2 1.443(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.450(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N3 1.448(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N3 1.443(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N4 1.450(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N4 1.448(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 N12 1.341(3) . ?
C11 N11 1.342(3) . ?
C11 N1 1.380(3) . ?
C21 N22 1.331(3) . ?
C21 N21 1.340(3) . ?
C21 N3 1.388(3) . ?
C21 Sn2 2.669(2) . ?
C111 N11 1.480(3) . ?
C111 C113 1.526(4) . ?
C111 C112 1.529(4) . ?
C111 C114 1.534(4) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C121 N12 1.489(3) . ?
C121 C122 1.530(4) . ?
C121 C123 1.531(4) . ?
C121 C124 1.531(4) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C211 N21 1.484(3) . ?
C211 C214 1.530(4) . ?
C211 C212 1.532(4) . ?
C211 C213 1.539(4) . ?
C212 H21A 0.9800 . ?
C212 H21B 0.9800 . ?
C212 H21C 0.9800 . ?
C213 H21D 0.9800 . ?
C213 H21E 0.9800 . ?
C213 H21F 0.9800 . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C221 N22 1.483(3) . ?
C221 C223 1.531(4) . ?
C221 C224 1.535(4) . ?
C221 C222 1.538(4) . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C224 H22G 0.9800 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
N2 Sn1 2.053(2) . ?
N4 Sn2 2.059(2) . ?
N11 Sn1 2.227(2) . ?
N12 Sn1 2.214(2) . ?
N21 Sn2 2.210(2) . ?
N22 Sn2 2.227(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N12 C11 N11 111.7(2) . . ?
N12 C11 N1 124.8(2) . . ?
N11 C11 N1 123.6(2) . . ?
N22 C21 N21 112.0(2) . . ?
N22 C21 N3 124.4(2) . . ?
N21 C21 N3 123.6(2) . . ?
N22 C21 Sn2 56.38(13) . . ?
N21 C21 Sn2 55.67(13) . . ?
N3 C21 Sn2 176.85(18) . . ?
N11 C111 C113 112.8(2) . . ?
N11 C111 C112 112.2(2) . . ?
C113 C111 C112 110.7(3) . . ?
N11 C111 C114 105.4(2) . . ?
C113 C111 C114 108.5(3) . . ?
C112 C111 C114 106.9(3) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C111 C114 H11G 109.5 . . ?
C111 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C111 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
N12 C121 C122 110.1(2) . . ?
N12 C121 C123 114.3(2) . . ?
C122 C121 C123 111.4(2) . . ?
N12 C121 C124 105.5(2) . . ?
C122 C121 C124 107.4(2) . . ?
C123 C121 C124 107.7(2) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C124 H12G 109.5 . . ?
C121 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C121 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
N21 C211 C214 105.8(2) . . ?
N21 C211 C212 110.2(2) . . ?
C214 C211 C212 108.1(2) . . ?
N21 C211 C213 114.0(2) . . ?
C214 C211 C213 107.7(2) . . ?
C212 C211 C213 110.9(3) . . ?
C211 C212 H21A 109.5 . . ?
C211 C212 H21B 109.5 . . ?
H21A C212 H21B 109.5 . . ?
C211 C212 H21C 109.5 . . ?
H21A C212 H21C 109.5 . . ?
H21B C212 H21C 109.5 . . ?
C211 C213 H21D 109.5 . . ?
C211 C213 H21E 109.5 . . ?
H21D C213 H21E 109.5 . . ?
C211 C213 H21F 109.5 . . ?
H21D C213 H21F 109.5 . . ?
H21E C213 H21F 109.5 . . ?
C211 C214 H21G 109.5 . . ?
C211 C214 H21H 109.5 . . ?
H21G C214 H21H 109.5 . . ?
C211 C214 H21I 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
N22 C221 C223 113.0(2) . . ?
N22 C221 C224 104.9(2) . . ?
C223 C221 C224 108.6(3) . . ?
N22 C221 C222 111.5(2) . . ?
C223 C221 C222 110.8(3) . . ?
C224 C221 C222 107.8(3) . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
H22D C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C224 H22G 109.5 . . ?
C221 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C221 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
C11 N1 C1 121.3(2) . . ?
C11 N1 C2 122.4(2) . . ?
C1 N1 C2 116.3(2) . . ?
C3 N2 C4 112.4(2) . . ?
C3 N2 Sn1 125.71(18) . . ?
C4 N2 Sn1 120.4(2) . . ?
C21 N3 C6 121.9(2) . . ?
C21 N3 C5 121.5(2) . . ?
C6 N3 C5 116.5(3) . . ?
C8 N4 C7 111.9(2) . . ?
C8 N4 Sn2 125.95(18) . . ?
C7 N4 Sn2 119.2(2) . . ?
C11 N11 C111 127.7(2) . . ?
C11 N11 Sn1 93.61(16) . . ?
C111 N11 Sn1 132.84(17) . . ?
C11 N12 C121 128.0(2) . . ?
C11 N12 Sn1 94.23(15) . . ?
C121 N12 Sn1 128.80(16) . . ?
C21 N21 C211 128.2(2) . . ?
C21 N21 Sn2 94.27(15) . . ?
C211 N21 Sn2 130.01(17) . . ?
C21 N22 C221 128.0(2) . . ?
C21 N22 Sn2 93.77(15) . . ?
C221 N22 Sn2 132.88(17) . . ?
N2 Sn1 N12 94.23(8) . . ?
N2 Sn1 N11 100.14(9) . . ?
N12 Sn1 N11 59.99(8) . . ?
N4 Sn2 N21 94.51(9) . . ?
N4 Sn2 N22 99.00(9) . . ?
N21 Sn2 N22 59.88(8) . . ?
N4 Sn2 C21 98.79(8) . . ?
N21 Sn2 C21 30.06(8) . . ?
N22 Sn2 C21 29.85(8) . . ?

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
N12 C11 N1 C1 128.2(3) . . . . ?
N11 C11 N1 C1 -50.7(4) . . . . ?
N12 C11 N1 C2 -51.0(4) . . . . ?
N11 C11 N1 C2 130.1(3) . . . . ?
N22 C21 N3 C6 -53.8(4) . . . . ?
N21 C21 N3 C6 125.5(3) . . . . ?
N22 C21 N3 C5 125.4(3) . . . . ?
N21 C21 N3 C5 -55.4(4) . . . . ?
N12 C11 N11 C111 148.8(2) . . . . ?
N1 C11 N11 C111 -32.1(4) . . . . ?
N12 C11 N11 Sn1 -6.6(2) . . . . ?
N1 C11 N11 Sn1 172.5(2) . . . . ?
C113 C111 N11 C11 -27.6(4) . . . . ?
C112 C111 N11 C11 98.2(3) . . . . ?
C114 C111 N11 C11 -145.8(3) . . . . ?
C113 C111 N11 Sn1 117.9(3) . . . . ?
C112 C111 N11 Sn1 -116.3(3) . . . . ?
C114 C111 N11 Sn1 -0.3(4) . . . . ?
N11 C11 N12 C121 155.5(2) . . . . ?
N1 C11 N12 C121 -23.6(4) . . . . ?
N11 C11 N12 Sn1 6.6(2) . . . . ?
N1 C11 N12 Sn1 -172.4(2) . . . . ?
C122 C121 N12 C11 99.7(3) . . . . ?
C123 C121 N12 C11 -26.5(4) . . . . ?
C124 C121 N12 C11 -144.7(3) . . . . ?
C122 C121 N12 Sn1 -121.7(2) . . . . ?
C123 C121 N12 Sn1 112.0(2) . . . . ?
C124 C121 N12 Sn1 -6.2(3) . . . . ?
N22 C21 N21 C211 154.6(2) . . . . ?
N3 C21 N21 C211 -24.7(4) . . . . ?
Sn2 C21 N21 C211 151.6(3) . . . . ?
N22 C21 N21 Sn2 3.1(2) . . . . ?
N3 C21 N21 Sn2 -176.3(2) . . . . ?
C214 C211 N21 C21 -142.6(3) . . . . ?
C212 C211 N21 C21 100.8(3) . . . . ?
C213 C211 N21 C21 -24.5(4) . . . . ?
C214 C211 N21 Sn2 -0.9(3) . . . . ?
C212 C211 N21 Sn2 -117.5(2) . . . . ?
C213 C211 N21 Sn2 117.2(2) . . . . ?
N21 C21 N22 C221 153.4(2) . . . . ?
N3 C21 N22 C221 -27.3(4) . . . . ?
Sn2 C21 N22 C221 156.4(3) . . . . ?
N21 C21 N22 Sn2 -3.0(2) . . . . ?
N3 C21 N22 Sn2 176.3(2) . . . . ?
C223 C221 N22 C21 -28.5(4) . . . . ?
C224 C221 N22 C21 -146.7(3) . . . . ?
C222 C221 N22 C21 97.0(3) . . . . ?
C223 C221 N22 Sn2 118.5(3) . . . . ?
C224 C221 N22 Sn2 0.3(4) . . . . ?
C222 C221 N22 Sn2 -116.0(3) . . . . ?

_refine_diff_density_max         0.499
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_16
_database_code_depnum_ccdc_archive 'CCDC 1814518'
_audit_update_record             
;
2018-01-03 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_audit_creation_date             2017-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H56 N6 Se Sn'
_chemical_formula_sum            'C30 H56 N6 Se Sn'
_chemical_formula_weight         698.45
_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'
Se Se -0.0929 2.2259 '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/a 1'
_space_group_name_Hall           '-P 2yab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   12.2422(3)
_cell_length_b                   26.8816(3)
_cell_length_c                   12.4038(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.1790(10)
_cell_angle_gamma                90
_cell_volume                     3974.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43124
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.734
_cell_measurement_theta_min      1.515
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Semi-empirical
_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    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.857
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            43124
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.734
_diffrn_reflns_theta_min         1.515
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Kappa Nonius'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7653
_reflns_number_total             8952
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Nonius Kappa'
_computing_data_collection       'Nonius Kappa'
_computing_data_reduction        'Nonius Kappa'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.626
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         8952
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.099
_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)+(0.0769P)²+7.2822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1658
_refine_special_details          
'Solvent masks used to remove random solvent peaks that could not be refined to produce a chemically sensible moiety. The residual electron density removed was 396.3 electrons over a cell volume of 986.0 cubic Angstroms'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C111(H111), C121(H121), C211(H211), C221(H221)
2.b Secondary CH2 refined with riding coordinates:
 C112(H11A,H11B), C113(H11C,H11D), C114(H11E,H11F), C115(H11G,H11H), C116(H11I,
 H11J), C122(H12A,H12B), C123(H12C,H12D), C124(H12E,H12F), C125(H12G,H12H),
 C126(H12I,H12J), C212(H21A,H21B), C213(H21C,H21D), C214(H21E,H21F), C215(H21G,
 H21H), C216(H21I,H21J), C222(H22A,H22B), C223(H22C,H22D), C224(H22E,H22F),
 C225(H22G,H22H), C226(H22I,H22J)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.52313(2) 0.37330(2) 0.94683(2) 0.03161(11) Uani 1 1 d . . . . .
Se1 Se 0.70180(4) 0.39894(2) 1.05707(4) 0.03946(14) Uani 1 1 d . . . . .
N1 N 0.3764(3) 0.24881(14) 1.0159(3) 0.0402(8) Uani 1 1 d . . . . .
N2 N 0.3694(3) 0.45520(15) 0.6889(3) 0.0394(8) Uani 1 1 d . . . . .
N11 N 0.4729(3) 0.29702(13) 0.9065(3) 0.0353(8) Uani 1 1 d . . . . .
N12 N 0.4322(3) 0.33312(13) 1.0553(3) 0.0343(7) Uani 1 1 d . . . . .
N21 N 0.5153(3) 0.39873(13) 0.7741(3) 0.0328(7) Uani 1 1 d . . . . .
N22 N 0.3865(3) 0.41997(13) 0.8673(3) 0.0336(7) Uani 1 1 d . . . . .
C1 C 0.4243(5) 0.19961(19) 1.0062(4) 0.0497(12) Uani 1 1 d . . . . .
H1A H 0.4956 0.2032 0.9836 0.075 Uiso 1 1 calc GR . . . .
H1B H 0.3721 0.1801 0.9505 0.075 Uiso 1 1 calc GR . . . .
H1C H 0.4374 0.1826 1.0778 0.075 Uiso 1 1 calc GR . . . .
C2 C 0.2816(4) 0.2494(2) 1.0735(4) 0.0505(12) Uani 1 1 d . . . . .
H2A H 0.2513 0.2832 1.0721 0.076 Uiso 1 1 calc GR . . . .
H2B H 0.3089 0.2387 1.1505 0.076 Uiso 1 1 calc GR . . . .
H2C H 0.2226 0.2267 1.0357 0.076 Uiso 1 1 calc GR . . . .
C3 C 0.3715(4) 0.4439(2) 0.5756(4) 0.0517(13) Uani 1 1 d . . . . .
H3A H 0.3901 0.4087 0.5695 0.078 Uiso 1 1 calc GR . . . .
H3B H 0.4282 0.4646 0.5528 0.078 Uiso 1 1 calc GR . . . .
H3C H 0.2977 0.4508 0.5276 0.078 Uiso 1 1 calc GR . . . .
C4 C 0.3278(4) 0.50420(19) 0.7072(5) 0.0521(13) Uani 1 1 d . . . . .
H4A H 0.3479 0.5119 0.7865 0.078 Uiso 1 1 calc GR . . . .
H4B H 0.2460 0.5049 0.6809 0.078 Uiso 1 1 calc GR . . . .
H4C H 0.3614 0.5290 0.6666 0.078 Uiso 1 1 calc GR . . . .
C11 C 0.4253(3) 0.29194(16) 0.9936(4) 0.0351(9) Uani 1 1 d . . . . .
C21 C 0.4220(3) 0.42580(16) 0.7742(3) 0.0342(9) Uani 1 1 d . . . . .
C111 C 0.4445(3) 0.26623(17) 0.8066(3) 0.0351(9) Uani 1 1 d . . . . .
H111 H 0.4187 0.2332 0.8282 0.042 Uiso 1 1 calc R . . . .
C112 C 0.5476(4) 0.2578(3) 0.7637(5) 0.073(2) Uani 1 1 d . . . . .
H11A H 0.6053 0.2410 0.8211 0.087 Uiso 1 1 calc R . . . .
H11B H 0.5783 0.2902 0.7468 0.087 Uiso 1 1 calc R . . . .
C113 C 0.5204(5) 0.2254(3) 0.6575(6) 0.086(3) Uani 1 1 d . . . . .
H11C H 0.5885 0.2222 0.6276 0.103 Uiso 1 1 calc R . . . .
H11D H 0.4986 0.1916 0.6765 0.103 Uiso 1 1 calc R . . . .
C114 C 0.4268(6) 0.2475(3) 0.5699(5) 0.0728(19) Uani 1 1 d . . . . .
H11E H 0.4515 0.2796 0.5447 0.087 Uiso 1 1 calc R . . . .
H11F H 0.4086 0.2248 0.5053 0.087 Uiso 1 1 calc R . . . .
C115 C 0.3253(5) 0.2554(2) 0.6137(5) 0.0646(16) Uani 1 1 d . . . . .
H11G H 0.2958 0.2228 0.6310 0.078 Uiso 1 1 calc R . . . .
H11H H 0.2668 0.2717 0.5563 0.078 Uiso 1 1 calc R . . . .
C116 C 0.3509(5) 0.2881(2) 0.7196(5) 0.0623(16) Uani 1 1 d . . . . .
H11I H 0.3721 0.3219 0.7006 0.075 Uiso 1 1 calc R . . . .
H11J H 0.2826 0.2908 0.7492 0.075 Uiso 1 1 calc R . . . .
C121 C 0.4547(4) 0.32945(17) 1.1775(4) 0.0395(10) Uani 1 1 d . . . . .
H121 H 0.3908 0.3113 1.1976 0.047 Uiso 1 1 calc R . . . .
C122 C 0.5631(5) 0.2999(2) 1.2233(4) 0.0500(12) Uani 1 1 d . . . . .
H12A H 0.5551 0.2657 1.1924 0.060 Uiso 1 1 calc R . . . .
H12B H 0.6267 0.3160 1.2000 0.060 Uiso 1 1 calc R . . . .
C123 C 0.5878(6) 0.2973(2) 1.3496(4) 0.0667(16) Uani 1 1 d . . . . .
H12C H 0.5282 0.2778 1.3724 0.080 Uiso 1 1 calc R . . . .
H12D H 0.6600 0.2799 1.3775 0.080 Uiso 1 1 calc R . . . .
C124 C 0.5937(7) 0.3491(3) 1.4011(5) 0.079(2) Uani 1 1 d . . . . .
H12E H 0.6053 0.3461 1.4824 0.095 Uiso 1 1 calc R . . . .
H12F H 0.6582 0.3675 1.3849 0.095 Uiso 1 1 calc R . . . .
C125 C 0.4864(6) 0.3778(2) 1.3553(5) 0.0629(16) Uani 1 1 d . . . . .
H12G H 0.4934 0.4117 1.3870 0.075 Uiso 1 1 calc R . . . .
H12H H 0.4231 0.3611 1.3779 0.075 Uiso 1 1 calc R . . . .
C126 C 0.4611(5) 0.3812(2) 1.2279(4) 0.0502(12) Uani 1 1 d . . . . .
H12I H 0.3889 0.3987 1.2005 0.060 Uiso 1 1 calc R . . . .
H12J H 0.5208 0.4006 1.2051 0.060 Uiso 1 1 calc R . . . .
C211 C 0.6021(3) 0.41896(17) 0.7194(4) 0.0375(9) Uani 1 1 d . . . . .
H211 H 0.5692 0.4212 0.6380 0.045 Uiso 1 1 calc R . . . .
C212 C 0.7029(4) 0.38444(19) 0.7381(4) 0.0435(10) Uani 1 1 d . . . . .
H21A H 0.6786 0.3510 0.7088 0.052 Uiso 1 1 calc R . . . .
H21B H 0.7354 0.3812 0.8186 0.052 Uiso 1 1 calc R . . . .
C213 C 0.7924(4) 0.4044(2) 0.6806(5) 0.0539(13) Uani 1 1 d . . . . .
H21C H 0.8585 0.3822 0.6967 0.065 Uiso 1 1 calc R . . . .
H21D H 0.7620 0.4047 0.5995 0.065 Uiso 1 1 calc R . . . .
C214 C 0.8280(4) 0.4568(2) 0.7200(5) 0.0530(13) Uani 1 1 d . . . . .
H21E H 0.8663 0.4558 0.7994 0.064 Uiso 1 1 calc R . . . .
H21F H 0.8821 0.4696 0.6783 0.064 Uiso 1 1 calc R . . . .
C215 C 0.7279(4) 0.4918(2) 0.7039(5) 0.0561(14) Uani 1 1 d . . . . .
H21G H 0.6945 0.4959 0.6239 0.067 Uiso 1 1 calc R . . . .
H21H H 0.7530 0.5249 0.7350 0.067 Uiso 1 1 calc R . . . .
C216 C 0.6391(4) 0.47085(18) 0.7622(5) 0.0457(11) Uani 1 1 d . . . . .
H21I H 0.6708 0.4694 0.8430 0.055 Uiso 1 1 calc R . . . .
H21J H 0.5732 0.4933 0.7488 0.055 Uiso 1 1 calc R . . . .
C221 C 0.2685(3) 0.42815(16) 0.8729(4) 0.0355(9) Uani 1 1 d . . . . .
H221 H 0.2333 0.4508 0.8107 0.043 Uiso 1 1 calc R . . . .
C222 C 0.2024(4) 0.37977(19) 0.8587(5) 0.0457(11) Uani 1 1 d . . . . .
H22A H 0.2364 0.3563 0.9184 0.055 Uiso 1 1 calc R . . . .
H22B H 0.2050 0.3644 0.7868 0.055 Uiso 1 1 calc R . . . .
C223 C 0.0806(4) 0.3900(2) 0.8628(5) 0.0504(12) Uani 1 1 d . . . . .
H22C H 0.0382 0.3583 0.8545 0.060 Uiso 1 1 calc R . . . .
H22D H 0.0456 0.4121 0.8007 0.060 Uiso 1 1 calc R . . . .
C224 C 0.0754(4) 0.4147(2) 0.9735(4) 0.0505(12) Uani 1 1 d . . . . .
H22E H -0.0037 0.4212 0.9754 0.061 Uiso 1 1 calc R . . . .
H22F H 0.1080 0.3921 1.0356 0.061 Uiso 1 1 calc R . . . .
C225 C 0.1397(5) 0.4625(2) 0.9855(5) 0.0577(14) Uani 1 1 d . . . . .
H22G H 0.1374 0.4782 1.0572 0.069 Uiso 1 1 calc R . . . .
H22H H 0.1042 0.4856 0.9256 0.069 Uiso 1 1 calc R . . . .
C226 C 0.2626(4) 0.4535(2) 0.9803(5) 0.0492(12) Uani 1 1 d . . . . .
H22I H 0.3029 0.4856 0.9860 0.059 Uiso 1 1 calc R . . . .
H22J H 0.2998 0.4324 1.0435 0.059 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 Se1 2.4012(5) . ?
Sn1 N11 2.166(4) . ?
Sn1 N12 2.214(4) . ?
Sn1 N21 2.230(3) . ?
Sn1 N22 2.142(3) . ?
Sn1 C11 2.621(4) . ?
Sn1 C21 2.627(4) . ?
N1 C1 1.463(7) . ?
N1 C2 1.495(6) . ?
N1 C11 1.362(6) . ?
N2 C3 1.444(6) . ?
N2 C4 1.448(6) . ?
N2 C21 1.359(5) . ?
N11 C11 1.346(6) . ?
N11 C111 1.465(5) . ?
N12 C11 1.338(6) . ?
N12 C121 1.481(5) . ?
N21 C21 1.354(5) . ?
N21 C211 1.489(5) . ?
N22 C21 1.333(5) . ?
N22 C221 1.479(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C111 H111 1.0000 . ?
C111 C112 1.495(7) . ?
C111 C116 1.502(6) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C112 C113 1.551(8) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C113 C114 1.510(10) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C114 C115 1.479(9) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C115 C116 1.552(7) . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C121 H121 1.0000 . ?
C121 C122 1.541(7) . ?
C121 C126 1.520(7) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C122 C123 1.529(7) . ?
C123 H12C 0.9900 . ?
C123 H12D 0.9900 . ?
C123 C124 1.527(10) . ?
C124 H12E 0.9900 . ?
C124 H12F 0.9900 . ?
C124 C125 1.517(10) . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C125 C126 1.542(7) . ?
C126 H12I 0.9900 . ?
C126 H12J 0.9900 . ?
C211 H211 1.0000 . ?
C211 C212 1.519(6) . ?
C211 C216 1.524(7) . ?
C212 H21A 0.9900 . ?
C212 H21B 0.9900 . ?
C212 C213 1.534(7) . ?
C213 H21C 0.9900 . ?
C213 H21D 0.9900 . ?
C213 C214 1.521(8) . ?
C214 H21E 0.9900 . ?
C214 H21F 0.9900 . ?
C214 C215 1.523(7) . ?
C215 H21G 0.9900 . ?
C215 H21H 0.9900 . ?
C215 C216 1.543(7) . ?
C216 H21I 0.9900 . ?
C216 H21J 0.9900 . ?
C221 H221 1.0000 . ?
C221 C222 1.520(6) . ?
C221 C226 1.511(7) . ?
C222 H22A 0.9900 . ?
C222 H22B 0.9900 . ?
C222 C223 1.528(6) . ?
C223 H22C 0.9900 . ?
C223 H22D 0.9900 . ?
C223 C224 1.540(8) . ?
C224 H22E 0.9900 . ?
C224 H22F 0.9900 . ?
C224 C225 1.498(8) . ?
C225 H22G 0.9900 . ?
C225 H22H 0.9900 . ?
C225 C226 1.540(7) . ?
C226 H22I 0.9900 . ?
C226 H22J 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Sn1 C11 121.09(9) . . ?
Se1 Sn1 C21 120.59(9) . . ?
N11 Sn1 Se1 125.23(10) . . ?
N11 Sn1 N12 61.50(13) . . ?
N11 Sn1 N21 96.93(13) . . ?
N11 Sn1 C11 30.83(13) . . ?
N11 Sn1 C21 105.32(13) . . ?
N12 Sn1 Se1 108.24(9) . . ?
N12 Sn1 N21 144.69(13) . . ?
N12 Sn1 C11 30.67(13) . . ?
N12 Sn1 C21 123.28(13) . . ?
N21 Sn1 Se1 107.06(9) . . ?
N21 Sn1 C11 123.13(13) . . ?
N21 Sn1 C21 31.03(13) . . ?
N22 Sn1 Se1 127.45(10) . . ?
N22 Sn1 N11 107.31(14) . . ?
N22 Sn1 N12 96.75(13) . . ?
N22 Sn1 N21 61.32(13) . . ?
N22 Sn1 C11 104.03(13) . . ?
N22 Sn1 C21 30.34(13) . . ?
C11 Sn1 C21 118.32(13) . . ?
C1 N1 C2 114.7(4) . . ?
C11 N1 C1 123.3(4) . . ?
C11 N1 C2 120.9(4) . . ?
C3 N2 C4 115.3(4) . . ?
C21 N2 C3 121.7(4) . . ?
C21 N2 C4 121.9(4) . . ?
C11 N11 Sn1 93.6(3) . . ?
C11 N11 C111 124.0(4) . . ?
C111 N11 Sn1 136.9(3) . . ?
C11 N12 Sn1 91.7(3) . . ?
C11 N12 C121 120.3(4) . . ?
C121 N12 Sn1 130.7(3) . . ?
C21 N21 Sn1 90.9(2) . . ?
C21 N21 C211 119.6(3) . . ?
C211 N21 Sn1 132.2(3) . . ?
C21 N22 Sn1 95.4(3) . . ?
C21 N22 C221 122.5(3) . . ?
C221 N22 Sn1 137.2(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C11 Sn1 178.2(3) . . ?
N11 C11 Sn1 55.6(2) . . ?
N11 C11 N1 122.7(4) . . ?
N12 C11 Sn1 57.6(2) . . ?
N12 C11 N1 124.1(4) . . ?
N12 C11 N11 113.2(4) . . ?
N2 C21 Sn1 176.7(3) . . ?
N21 C21 Sn1 58.1(2) . . ?
N21 C21 N2 124.2(4) . . ?
N22 C21 Sn1 54.3(2) . . ?
N22 C21 N2 123.6(4) . . ?
N22 C21 N21 112.3(4) . . ?
N11 C111 H111 107.7 . . ?
N11 C111 C112 109.2(4) . . ?
N11 C111 C116 112.5(4) . . ?
C112 C111 H111 107.7 . . ?
C112 C111 C116 111.7(5) . . ?
C116 C111 H111 107.7 . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 C113 110.6(4) . . ?
H11A C112 H11B 108.1 . . ?
C113 C112 H11A 109.5 . . ?
C113 C112 H11B 109.5 . . ?
C112 C113 H11C 109.3 . . ?
C112 C113 H11D 109.3 . . ?
H11C C113 H11D 107.9 . . ?
C114 C113 C112 111.7(6) . . ?
C114 C113 H11C 109.3 . . ?
C114 C113 H11D 109.3 . . ?
C113 C114 H11E 109.5 . . ?
C113 C114 H11F 109.5 . . ?
H11E C114 H11F 108.1 . . ?
C115 C114 C113 110.8(5) . . ?
C115 C114 H11E 109.5 . . ?
C115 C114 H11F 109.5 . . ?
C114 C115 H11G 109.3 . . ?
C114 C115 H11H 109.3 . . ?
C114 C115 C116 111.6(5) . . ?
H11G C115 H11H 108.0 . . ?
C116 C115 H11G 109.3 . . ?
C116 C115 H11H 109.3 . . ?
C111 C116 C115 111.2(4) . . ?
C111 C116 H11I 109.4 . . ?
C111 C116 H11J 109.4 . . ?
C115 C116 H11I 109.4 . . ?
C115 C116 H11J 109.4 . . ?
H11I C116 H11J 108.0 . . ?
N12 C121 H121 108.3 . . ?
N12 C121 C122 110.8(4) . . ?
N12 C121 C126 109.9(4) . . ?
C122 C121 H121 108.3 . . ?
C126 C121 H121 108.3 . . ?
C126 C121 C122 111.2(4) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 108.1 . . ?
C123 C122 C121 110.7(5) . . ?
C123 C122 H12A 109.5 . . ?
C123 C122 H12B 109.5 . . ?
C122 C123 H12C 109.3 . . ?
C122 C123 H12D 109.3 . . ?
H12C C123 H12D 108.0 . . ?
C124 C123 C122 111.5(5) . . ?
C124 C123 H12C 109.3 . . ?
C124 C123 H12D 109.3 . . ?
C123 C124 H12E 109.5 . . ?
C123 C124 H12F 109.5 . . ?
H12E C124 H12F 108.1 . . ?
C125 C124 C123 110.7(5) . . ?
C125 C124 H12E 109.5 . . ?
C125 C124 H12F 109.5 . . ?
C124 C125 H12G 109.3 . . ?
C124 C125 H12H 109.3 . . ?
C124 C125 C126 111.6(5) . . ?
H12G C125 H12H 108.0 . . ?
C126 C125 H12G 109.3 . . ?
C126 C125 H12H 109.3 . . ?
C121 C126 C125 110.2(4) . . ?
C121 C126 H12I 109.6 . . ?
C121 C126 H12J 109.6 . . ?
C125 C126 H12I 109.6 . . ?
C125 C126 H12J 109.6 . . ?
H12I C126 H12J 108.1 . . ?
N21 C211 H211 108.5 . . ?
N21 C211 C212 110.3(4) . . ?
N21 C211 C216 111.2(4) . . ?
C212 C211 H211 108.5 . . ?
C212 C211 C216 109.9(4) . . ?
C216 C211 H211 108.5 . . ?
C211 C212 H21A 109.5 . . ?
C211 C212 H21B 109.5 . . ?
C211 C212 C213 110.9(4) . . ?
H21A C212 H21B 108.1 . . ?
C213 C212 H21A 109.5 . . ?
C213 C212 H21B 109.5 . . ?
C212 C213 H21C 109.4 . . ?
C212 C213 H21D 109.4 . . ?
H21C C213 H21D 108.0 . . ?
C214 C213 C212 111.0(4) . . ?
C214 C213 H21C 109.4 . . ?
C214 C213 H21D 109.4 . . ?
C213 C214 H21E 109.3 . . ?
C213 C214 H21F 109.3 . . ?
H21E C214 H21F 108.0 . . ?
C215 C214 C213 111.5(4) . . ?
C215 C214 H21E 109.3 . . ?
C215 C214 H21F 109.3 . . ?
C214 C215 H21G 109.6 . . ?
C214 C215 H21H 109.6 . . ?
C214 C215 C216 110.2(4) . . ?
H21G C215 H21H 108.1 . . ?
C216 C215 H21G 109.6 . . ?
C216 C215 H21H 109.6 . . ?
C211 C216 C215 110.9(4) . . ?
C211 C216 H21I 109.5 . . ?
C211 C216 H21J 109.5 . . ?
C215 C216 H21I 109.5 . . ?
C215 C216 H21J 109.5 . . ?
H21I C216 H21J 108.1 . . ?
N22 C221 H221 107.9 . . ?
N22 C221 C222 111.5(4) . . ?
N22 C221 C226 110.6(4) . . ?
C222 C221 H221 107.9 . . ?
C226 C221 H221 107.9 . . ?
C226 C221 C222 110.9(4) . . ?
C221 C222 H22A 109.7 . . ?
C221 C222 H22B 109.7 . . ?
C221 C222 C223 109.8(4) . . ?
H22A C222 H22B 108.2 . . ?
C223 C222 H22A 109.7 . . ?
C223 C222 H22B 109.7 . . ?
C222 C223 H22C 109.6 . . ?
C222 C223 H22D 109.6 . . ?
C222 C223 C224 110.3(4) . . ?
H22C C223 H22D 108.1 . . ?
C224 C223 H22C 109.6 . . ?
C224 C223 H22D 109.6 . . ?
C223 C224 H22E 109.8 . . ?
C223 C224 H22F 109.8 . . ?
H22E C224 H22F 108.3 . . ?
C225 C224 C223 109.4(4) . . ?
C225 C224 H22E 109.8 . . ?
C225 C224 H22F 109.8 . . ?
C224 C225 H22G 109.5 . . ?
C224 C225 H22H 109.5 . . ?
C224 C225 C226 110.9(5) . . ?
H22G C225 H22H 108.1 . . ?
C226 C225 H22G 109.5 . . ?
C226 C225 H22H 109.5 . . ?
C221 C226 C225 110.6(4) . . ?
C221 C226 H22I 109.5 . . ?
C221 C226 H22J 109.5 . . ?
C225 C226 H22I 109.5 . . ?
C225 C226 H22J 109.5 . . ?
H22I C226 H22J 108.1 . . ?

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 N11 C11 N1 -179.2(4) . . . . ?
Sn1 N11 C11 N12 0.2(4) . . . . ?
Sn1 N11 C111 C112 68.8(6) . . . . ?
Sn1 N11 C111 C116 -55.9(6) . . . . ?
Sn1 N12 C11 N1 179.2(4) . . . . ?
Sn1 N12 C11 N11 -0.2(4) . . . . ?
Sn1 N12 C121 C122 -67.9(5) . . . . ?
Sn1 N12 C121 C126 55.4(5) . . . . ?
Sn1 N21 C21 N2 177.1(4) . . . . ?
Sn1 N21 C21 N22 -3.6(4) . . . . ?
Sn1 N21 C211 C212 52.5(5) . . . . ?
Sn1 N21 C211 C216 -69.6(5) . . . . ?
Sn1 N22 C21 N2 -176.9(4) . . . . ?
Sn1 N22 C21 N21 3.7(4) . . . . ?
Sn1 N22 C221 C222 -53.3(6) . . . . ?
Sn1 N22 C221 C226 70.7(5) . . . . ?
N11 C111 C112 C113 -179.9(6) . . . . ?
N11 C111 C116 C115 178.3(5) . . . . ?
N12 C121 C122 C123 178.5(4) . . . . ?
N12 C121 C126 C125 -179.1(4) . . . . ?
N21 C211 C212 C213 179.1(4) . . . . ?
N21 C211 C216 C215 -179.2(4) . . . . ?
N22 C221 C222 C223 -178.9(4) . . . . ?
N22 C221 C226 C225 179.4(4) . . . . ?
C1 N1 C11 N11 41.4(6) . . . . ?
C1 N1 C11 N12 -137.9(5) . . . . ?
C2 N1 C11 N11 -150.8(4) . . . . ?
C2 N1 C11 N12 29.9(6) . . . . ?
C3 N2 C21 N21 29.9(7) . . . . ?
C3 N2 C21 N22 -149.4(4) . . . . ?
C4 N2 C21 N21 -137.6(5) . . . . ?
C4 N2 C21 N22 43.1(6) . . . . ?
C11 N11 C111 C112 -145.0(5) . . . . ?
C11 N11 C111 C116 90.3(6) . . . . ?
C11 N12 C121 C122 55.4(5) . . . . ?
C11 N12 C121 C126 178.7(4) . . . . ?
C21 N21 C211 C212 175.2(4) . . . . ?
C21 N21 C211 C216 53.0(5) . . . . ?
C21 N22 C221 C222 95.3(5) . . . . ?
C21 N22 C221 C226 -140.8(4) . . . . ?
C111 N11 C11 Sn1 -157.6(5) . . . . ?
C111 N11 C11 N1 23.2(6) . . . . ?
C111 N11 C11 N12 -157.4(4) . . . . ?
C111 C112 C113 C114 55.0(9) . . . . ?
C112 C111 C116 C115 55.0(7) . . . . ?
C112 C113 C114 C115 -55.7(8) . . . . ?
C113 C114 C115 C116 55.6(8) . . . . ?
C114 C115 C116 C111 -55.5(8) . . . . ?
C116 C111 C112 C113 -54.7(8) . . . . ?
C121 N12 C11 Sn1 -140.7(4) . . . . ?
C121 N12 C11 N1 38.5(6) . . . . ?
C121 N12 C11 N11 -140.9(4) . . . . ?
C121 C122 C123 C124 -55.6(7) . . . . ?
C122 C121 C126 C125 -56.1(6) . . . . ?
C122 C123 C124 C125 56.0(8) . . . . ?
C123 C124 C125 C126 -56.3(7) . . . . ?
C124 C125 C126 C121 56.6(7) . . . . ?
C126 C121 C122 C123 56.0(6) . . . . ?
C211 N21 C21 Sn1 -141.4(4) . . . . ?
C211 N21 C21 N2 35.7(6) . . . . ?
C211 N21 C21 N22 -144.9(4) . . . . ?
C211 C212 C213 C214 56.6(6) . . . . ?
C212 C211 C216 C215 58.4(5) . . . . ?
C212 C213 C214 C215 -55.4(6) . . . . ?
C213 C214 C215 C216 55.4(7) . . . . ?
C214 C215 C216 C211 -57.0(6) . . . . ?
C216 C211 C212 C213 -58.0(5) . . . . ?
C221 N22 C21 Sn1 -159.1(5) . . . . ?
C221 N22 C21 N2 24.0(6) . . . . ?
C221 N22 C21 N21 -155.4(4) . . . . ?
C221 C222 C223 C224 -58.5(6) . . . . ?
C222 C221 C226 C225 -56.4(6) . . . . ?
C222 C223 C224 C225 59.3(6) . . . . ?
C223 C224 C225 C226 -58.3(6) . . . . ?
C224 C225 C226 C221 57.5(6) . . . . ?
C226 C221 C222 C223 57.3(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 14.8 0.0 ?
2 -0.700 -0.124 0.500 985.8 397.1 ?
3 0.500 0.500 0.000 14.8 0.0 ?


_olex2_submission_original_sample_id h13alj16
_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_11
_database_code_depnum_ccdc_archive 'CCDC 1814520'
_audit_update_record             
;
2018-01-03 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_audit_creation_date             2017-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H56 N6 S4 Sn, 0.17(C6 H14)'
_chemical_formula_sum            'C31 H58.33 N6 S4 Sn'
_chemical_formula_weight         762.10
_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'
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                   34.0180(6)
_cell_length_b                   10.6170(2)
_cell_length_c                   43.7820(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.4110(7)
_cell_angle_gamma                90
_cell_volume                     15168.5(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    113335
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      0.970
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SOTRAV, Blessing (1985)'
_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    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6405
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.917
_exptl_transmission_factor_min   0.689
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            109659
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         1.248
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Kappa Nonius'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13069
_reflns_number_total             17416
_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       KappaCCD
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.00121(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         17377
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      0.923
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1209P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1546
_refine_special_details          
'Extensive disorder in cyclohexane rings,modelled as two disordered components, using SADI.Solvent molecule refined with 1/3 occupancy. One remaining peak of 2 eA3 within solvent area that could not be modelled appropriately.'
_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. Restrained distances
 C121-C122 \\sim C122-C123 \\sim C123-C124 \\sim C124-C125 \\sim C125-C126
\\sim C126-C121
 with sigma of 0.02
 C127-C128 \\sim C128-C129 \\sim C129-C130 \\sim C130-C131 \\sim C131-C132
\\sim C132-C127
 with sigma of 0.02
 C221-C222 \\sim C222-C223 \\sim C223-C224 \\sim C224-C225 \\sim C225-C226
\\sim C226-C221
 with sigma of 0.02
 C227-C228 \\sim C228-C229 \\sim C229-C230 \\sim C230-C231 \\sim C231-C232
\\sim C232-C227
 with sigma of 0.02
3. Same fragment restrains
{C421, C422, C423, C424, C425, C426} sigma for 1-2: 0.02, 1-3: 0.04
as
{C221, C222, C223, C224, C225, C226}
{C421, C422, C423, C424, C425, C426} sigma for 1-2: 0.02, 1-3: 0.04
as
{C227, C228, C229, C230, C231, C232}
4. Others
 Sof(C127)=Sof(H127)=Sof(C128)=Sof(H12K)=Sof(H12L)=Sof(C129)=Sof(H12M)=
 Sof(H12N)=Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(C131)=Sof(H13C)=Sof(H13D)=
 Sof(C132)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(C121)=Sof(H121)=Sof(C122)=Sof(H12A)=Sof(H12B)=Sof(C123)=Sof(H12C)=
 Sof(H12D)=Sof(C124)=Sof(H12E)=Sof(H12F)=Sof(C125)=Sof(H12G)=Sof(H12H)=
 Sof(C126)=Sof(H12I)=Sof(H12J)=FVAR(1)
 Sof(C227)=Sof(H227)=Sof(C228)=Sof(H22K)=Sof(H22L)=Sof(C229)=Sof(H22M)=
 Sof(H22N)=Sof(C230)=Sof(H23A)=Sof(H23B)=Sof(C231)=Sof(H23C)=Sof(H23D)=
 Sof(C232)=Sof(H23E)=Sof(H23F)=1-FVAR(2)
 Sof(C221)=Sof(H221)=Sof(C222)=Sof(H22A)=Sof(H22B)=Sof(C223)=Sof(H22C)=
 Sof(H22D)=Sof(C224)=Sof(H22E)=Sof(H22F)=Sof(C225)=Sof(H22G)=Sof(H22H)=
 Sof(C226)=Sof(H22I)=Sof(H22J)=FVAR(2)
 Fixed Sof: C61(0.33333) H61A(0.33333) H61B(0.33333) H61C(0.33333)
 C62(0.33333) H62A(0.33333) H62B(0.33333) C63(0.33333) H63A(0.33333)
 H63B(0.33333) C64(0.33333) H64A(0.33333) H64B(0.33333) C65(0.33333)
 H65A(0.33333) H65B(0.33333) C66(0.33333) H66A(0.33333) H66B(0.33333)
 H66C(0.33333)
5.a Ternary CH refined with riding coordinates:
 C111(H111), C121(H121), C127(H127), C211(H211), C221(H221), C227(H227),
 C311(H311), C321(H321), C411(H411), C421(H421)
5.b Secondary CH2 refined with riding coordinates:
 C112(H11A,H11B), C113(H11C,H11D), C114(H11E,H11F), C115(H11G,H11H), C116(H11I,
 H11J), C122(H12A,H12B), C123(H12C,H12D), C124(H12E,H12F), C125(H12G,H12H),
 C126(H12I,H12J), C128(H12K,H12L), C129(H12M,H12N), C130(H13A,H13B), C131(H13C,
 H13D), C132(H13E,H13F), C212(H21A,H21B), C213(H21C,H21D), C214(H21E,H21F),
 C215(H21G,H21H), C216(H21I,H21J), C222(H22A,H22B), C223(H22C,H22D), C224(H22E,
 H22F), C225(H22G,H22H), C226(H22I,H22J), C228(H22K,H22L), C229(H22M,H22N),
 C230(H23A,H23B), C231(H23C,H23D), C232(H23E,H23F), C312(H31A,H31B), C313(H31C,
 H31D), C314(H31E,H31F), C315(H31G,H31H), C316(H31I,H31J), C322(H32A,H32B),
 C323(H32C,H32D), C324(H32E,H32F), C325(H32G,H32H), C326(H32I,H32J), C412(H41A,
 H41B), C413(H41C,H41D), C414(H41E,H41F), C415(H41G,H41H), C416(H41I,H41J),
 C422(H42A,H42B), C423(H42C,H42D), C424(H42E,H42F), C425(H42G,H42H), C426(H42I,
 H42J), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C61(H61A,H61B,
 H61C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.21129(2) 0.53606(2) 0.35276(2) 0.03620(9) Uani 1 1 d . . . . .
S1 S 0.28362(3) 0.61504(8) 0.37157(2) 0.0412(2) Uani 1 1 d . . . . .
S2 S 0.31717(3) 0.45167(9) 0.37485(2) 0.0468(2) Uani 1 1 d . . . . .
S3 S 0.28998(3) 0.36255(10) 0.33272(3) 0.0545(2) Uani 1 1 d . . . . .
S4 S 0.23200(3) 0.32500(9) 0.33606(2) 0.0490(2) Uani 1 1 d . . . . .
C1 C 0.13102(13) 0.4322(4) 0.42611(10) 0.0578(10) Uani 1 1 d . . . . .
H1A H 0.1463 0.5116 0.4305 0.087 Uiso 1 1 calc GR . . . .
H1B H 0.1406 0.3755 0.4444 0.087 Uiso 1 1 calc GR . . . .
H1C H 0.1017 0.4489 0.4225 0.087 Uiso 1 1 calc GR . . . .
C2 C 0.11593(15) 0.2566(4) 0.38774(13) 0.0722(14) Uani 1 1 d . . . . .
H2A H 0.1243 0.2222 0.3698 0.108 Uiso 1 1 calc GR . . . .
H2B H 0.0863 0.2725 0.3811 0.108 Uiso 1 1 calc GR . . . .
H2C H 0.1225 0.1961 0.4054 0.108 Uiso 1 1 calc GR . . . .
C3 C 0.18590(13) 0.9814(4) 0.31851(11) 0.0558(10) Uani 1 1 d . . . . .
H3A H 0.2092 0.9718 0.3376 0.084 Uiso 1 1 calc GR . . . .
H3B H 0.1644 1.0312 0.3238 0.084 Uiso 1 1 calc GR . . . .
H3C H 0.1949 1.0245 0.3019 0.084 Uiso 1 1 calc GR . . . .
C4 C 0.13864(14) 0.8566(5) 0.27623(10) 0.0679(12) Uani 1 1 d . . . . .
H4A H 0.1272 0.7716 0.2718 0.102 Uiso 1 1 calc GR . . . .
H4B H 0.1511 0.8818 0.2596 0.102 Uiso 1 1 calc GR . . . .
H4C H 0.1167 0.9157 0.2767 0.102 Uiso 1 1 calc GR . . . .
N1 N 0.13761(11) 0.3741(3) 0.39811(9) 0.0542(8) Uani 1 1 d . . . . .
N2 N 0.16974(10) 0.8576(3) 0.30708(7) 0.0515(8) Uani 1 1 d . . . . .
N11 N 0.19927(9) 0.4792(3) 0.39707(7) 0.0438(7) Uani 1 1 d . . . . .
N12 N 0.15322(9) 0.4398(3) 0.35046(7) 0.0418(6) Uani 1 1 d . . . . .
N21 N 0.19268(9) 0.7352(3) 0.35443(6) 0.0391(6) Uani 1 1 d . . . . .
N22 N 0.18951(9) 0.6420(3) 0.30834(6) 0.0409(6) Uani 1 1 d . . . . .
C11 C 0.16268(11) 0.4284(3) 0.38210(9) 0.0442(8) Uani 1 1 d . . . . .
C21 C 0.18385(10) 0.7486(3) 0.32302(8) 0.0404(7) Uani 1 1 d . . . . .
C31 C 0.38075(10) 0.9530(3) 0.39044(8) 0.0338(7) Uani 1 1 d . . . . .
C41 C 0.47869(10) 0.6541(3) 0.40022(9) 0.0416(8) Uani 1 1 d . . . . .
C111 C 0.22320(12) 0.4305(4) 0.42828(9) 0.0484(9) Uani 1 1 d . . . . .
H111 H 0.2032 0.3947 0.4388 0.058 Uiso 1 1 calc R . . . .
C112 C 0.25232(14) 0.3260(4) 0.42624(10) 0.0602(11) Uani 1 1 d . . . . .
H11A H 0.2729 0.3578 0.4160 0.072 Uiso 1 1 calc R . . . .
H11B H 0.2370 0.2568 0.4129 0.072 Uiso 1 1 calc R . . . .
C113 C 0.27390(14) 0.2763(4) 0.45927(11) 0.0633(11) Uani 1 1 d . . . . .
H11C H 0.2536 0.2349 0.4683 0.076 Uiso 1 1 calc R . . . .
H11D H 0.2943 0.2121 0.4576 0.076 Uiso 1 1 calc R . . . .
C114 C 0.29506(14) 0.3792(4) 0.48132(12) 0.0675(13) Uani 1 1 d . . . . .
H11E H 0.3060 0.3445 0.5031 0.081 Uiso 1 1 calc R . . . .
H11F H 0.3185 0.4106 0.4743 0.081 Uiso 1 1 calc R . . . .
C115 C 0.26718(17) 0.4860(5) 0.48222(11) 0.0787(15) Uani 1 1 d . . . . .
H11G H 0.2833 0.5552 0.4950 0.094 Uiso 1 1 calc R . . . .
H11H H 0.2466 0.4582 0.4928 0.094 Uiso 1 1 calc R . . . .
C116 C 0.24507(16) 0.5359(4) 0.44896(10) 0.0651(12) Uani 1 1 d . . . . .
H11I H 0.2251 0.6016 0.4506 0.078 Uiso 1 1 calc R . . . .
H11J H 0.2652 0.5746 0.4393 0.078 Uiso 1 1 calc R . . . .
C121 C 0.1141(4) 0.4222(9) 0.3330(3) 0.042(3) Uiso 0.527(4) 1 d D . P A 1
H121 H 0.0963 0.4100 0.3475 0.051 Uiso 0.527(4) 1 calc R . P A 1
C122 C 0.1117(2) 0.3051(6) 0.31212(16) 0.0478(17) Uiso 0.527(4) 1 d D . P A 1
H12A H 0.1293 0.3170 0.2978 0.057 Uiso 0.527(4) 1 calc R . P A 1
H12B H 0.1219 0.2310 0.3258 0.057 Uiso 0.527(4) 1 calc R . P A 1
C123 C 0.0678(2) 0.2816(7) 0.29246(19) 0.061(2) Uiso 0.527(4) 1 d D . P A 1
H12C H 0.0667 0.2065 0.2788 0.073 Uiso 0.527(4) 1 calc R . P A 1
H12D H 0.0503 0.2657 0.3067 0.073 Uiso 0.527(4) 1 calc R . P A 1
C124 C 0.0525(3) 0.3960(7) 0.2720(2) 0.060(2) Uiso 0.527(4) 1 d D . P A 1
H12E H 0.0237 0.3821 0.2595 0.072 Uiso 0.527(4) 1 calc R . P A 1
H12F H 0.0690 0.4074 0.2568 0.072 Uiso 0.527(4) 1 calc R . P A 1
C125 C 0.0552(3) 0.5150(8) 0.2920(2) 0.065(2) Uani 0.527(4) 1 d D . P A 1
H12G H 0.0373 0.5062 0.3062 0.078 Uiso 0.527(4) 1 calc R . P A 1
H12H H 0.0455 0.5882 0.2779 0.078 Uiso 0.527(4) 1 calc R . P A 1
C126 C 0.0993(2) 0.5369(7) 0.31188(18) 0.0498(18) Uiso 0.527(4) 1 d D . P A 1
H12I H 0.1170 0.5503 0.2977 0.060 Uiso 0.527(4) 1 calc R . P A 1
H12J H 0.1008 0.6130 0.3252 0.060 Uiso 0.527(4) 1 calc R . P A 1
C127 C 0.1090(3) 0.4422(10) 0.3265(2) 0.037(2) Uani 0.473(4) 1 d D . P A 2
H127 H 0.0936 0.3682 0.3313 0.045 Uiso 0.473(4) 1 calc R . P A 2
C128 C 0.1097(2) 0.4313(7) 0.29228(15) 0.0402(17) Uiso 0.473(4) 1 d D . P A 2
H12K H 0.1222 0.3496 0.2894 0.048 Uiso 0.473(4) 1 calc R . P A 2
H12L H 0.1273 0.4990 0.2877 0.048 Uiso 0.473(4) 1 calc R . P A 2
C129 C 0.0672(2) 0.4402(7) 0.26823(19) 0.0454(18) Uiso 0.473(4) 1 d D . P A 2
H12M H 0.0699 0.4410 0.2463 0.054 Uiso 0.473(4) 1 calc R . P A 2
H12N H 0.0506 0.3659 0.2704 0.054 Uiso 0.473(4) 1 calc R . P A 2
C130 C 0.0458(3) 0.5601(7) 0.27412(19) 0.0471(19) Uiso 0.473(4) 1 d D . P A 2
H13A H 0.0609 0.6341 0.2696 0.057 Uiso 0.473(4) 1 calc R . P A 2
H13B H 0.0178 0.5626 0.2593 0.057 Uiso 0.473(4) 1 calc R . P A 2
C131 C 0.0432(2) 0.5682(8) 0.30799(18) 0.050(2) Uiso 0.473(4) 1 d D . P A 2
H13C H 0.0263 0.4982 0.3122 0.060 Uiso 0.473(4) 1 calc R . P A 2
H13D H 0.0302 0.6486 0.3111 0.060 Uiso 0.473(4) 1 calc R . P A 2
C132 C 0.0862(2) 0.5607(7) 0.33105(18) 0.0447(18) Uiso 0.473(4) 1 d D . P A 2
H13E H 0.1021 0.6354 0.3280 0.054 Uiso 0.473(4) 1 calc R . P A 2
H13F H 0.0841 0.5628 0.3531 0.054 Uiso 0.473(4) 1 calc R . P A 2
C211 C 0.17865(10) 0.8206(3) 0.37538(8) 0.0406(7) Uani 1 1 d . . . . .
H211 H 0.1643 0.8929 0.3622 0.049 Uiso 1 1 calc R . . . .
C212 C 0.14890(12) 0.7598(4) 0.39106(9) 0.0493(9) Uani 1 1 d . . . . .
H21A H 0.1624 0.6873 0.4041 0.059 Uiso 1 1 calc R . . . .
H21B H 0.1248 0.7279 0.3744 0.059 Uiso 1 1 calc R . . . .
C213 C 0.13481(13) 0.8532(4) 0.41208(10) 0.0577(10) Uani 1 1 d . . . . .
H21C H 0.1196 0.9228 0.3988 0.069 Uiso 1 1 calc R . . . .
H21D H 0.1159 0.8106 0.4223 0.069 Uiso 1 1 calc R . . . .
C214 C 0.17078(15) 0.9065(4) 0.43747(11) 0.0618(11) Uani 1 1 d . . . . .
H21E H 0.1843 0.8383 0.4521 0.074 Uiso 1 1 calc R . . . .
H21F H 0.1609 0.9704 0.4500 0.074 Uiso 1 1 calc R . . . .
C215 C 0.20146(14) 0.9663(4) 0.42258(10) 0.0588(11) Uani 1 1 d . . . . .
H21G H 0.2256 0.9953 0.4396 0.071 Uiso 1 1 calc R . . . .
H21H H 0.1889 1.0407 0.4099 0.071 Uiso 1 1 calc R . . . .
C216 C 0.21520(11) 0.8729(4) 0.40102(9) 0.0478(9) Uani 1 1 d . . . . .
H21I H 0.2341 0.9156 0.3908 0.057 Uiso 1 1 calc R . . . .
H21J H 0.2303 0.8026 0.4140 0.057 Uiso 1 1 calc R . . . .
C221 C 0.20015(19) 0.6595(7) 0.27858(15) 0.0353(16) Uiso 0.572(8) 1 d D . P B 1
H221 H 0.1807 0.7218 0.2652 0.042 Uiso 0.572(8) 1 calc R . P B 1
C222 C 0.1945(2) 0.5345(7) 0.26109(17) 0.0506(19) Uiso 0.572(8) 1 d D . P B 1
H22A H 0.1654 0.5088 0.2561 0.061 Uiso 0.572(8) 1 calc R . P B 1
H22B H 0.2112 0.4694 0.2751 0.061 Uiso 0.572(8) 1 calc R . P B 1
C223 C 0.2070(2) 0.5419(8) 0.23016(17) 0.0544(19) Uiso 0.572(8) 1 d D . P B 1
H22C H 0.2056 0.4568 0.2207 0.065 Uiso 0.572(8) 1 calc R . P B 1
H22D H 0.1875 0.5969 0.2148 0.065 Uiso 0.572(8) 1 calc R . P B 1
C224 C 0.2496(2) 0.5932(8) 0.2362(2) 0.055(2) Uiso 0.572(8) 1 d D . P B 1
H22E H 0.2693 0.5321 0.2493 0.066 Uiso 0.572(8) 1 calc R . P B 1
H22F H 0.2560 0.6031 0.2157 0.066 Uiso 0.572(8) 1 calc R . P B 1
C225 C 0.2548(2) 0.7184(8) 0.25315(17) 0.057(2) Uiso 0.572(8) 1 d D . P B 1
H22G H 0.2372 0.7821 0.2392 0.069 Uiso 0.572(8) 1 calc R . P B 1
H22H H 0.2836 0.7463 0.2576 0.069 Uiso 0.572(8) 1 calc R . P B 1
C226 C 0.2433(2) 0.7096(7) 0.28433(15) 0.0493(17) Uiso 0.572(8) 1 d D . P B 1
H22I H 0.2627 0.6532 0.2992 0.059 Uiso 0.572(8) 1 calc R . P B 1
H22J H 0.2452 0.7941 0.2942 0.059 Uiso 0.572(8) 1 calc R . P B 1
C227 C 0.2015(2) 0.6199(9) 0.27782(19) 0.031(2) Uiso 0.428(8) 1 d D . P B 2
H227 H 0.1866 0.6851 0.2624 0.037 Uiso 0.428(8) 1 calc R . P B 2
C228 C 0.1869(3) 0.4940(9) 0.2627(2) 0.043(2) Uiso 0.428(8) 1 d D . P B 2
H22K H 0.1570 0.4862 0.2593 0.052 Uiso 0.428(8) 1 calc R . P B 2
H22L H 0.2006 0.4254 0.2771 0.052 Uiso 0.428(8) 1 calc R . P B 2
C229 C 0.1967(3) 0.4816(9) 0.23065(19) 0.045(2) Uiso 0.428(8) 1 d D . P B 2
H22M H 0.1892 0.3961 0.2220 0.054 Uiso 0.428(8) 1 calc R . P B 2
H22N H 0.1801 0.5430 0.2154 0.054 Uiso 0.428(8) 1 calc R . P B 2
C230 C 0.2414(3) 0.5043(10) 0.2340(2) 0.062(3) Uiso 0.428(8) 1 d D . P B 2
H23A H 0.2461 0.4986 0.2127 0.075 Uiso 0.428(8) 1 calc R . P B 2
H23B H 0.2578 0.4377 0.2476 0.075 Uiso 0.428(8) 1 calc R . P B 2
C231 C 0.2560(3) 0.6341(11) 0.2486(2) 0.059(3) Uani 0.428(8) 1 d D . P B 2
H23C H 0.2411 0.7020 0.2345 0.071 Uiso 0.428(8) 1 calc R . P B 2
H23D H 0.2857 0.6443 0.2512 0.071 Uiso 0.428(8) 1 calc R . P B 2
C232 C 0.2473(2) 0.6418(9) 0.28170(19) 0.045(2) Uiso 0.428(8) 1 d D . P B 2
H23E H 0.2637 0.5773 0.2961 0.054 Uiso 0.428(8) 1 calc R . P B 2
H23F H 0.2555 0.7256 0.2913 0.054 Uiso 0.428(8) 1 calc R . P B 2
Sn2 Sn 0.45862(2) 0.89111(2) 0.40235(2) 0.03613(9) Uani 1 1 d . . . . .
S5 S 0.51406(3) 0.95300(8) 0.37720(3) 0.0458(2) Uani 1 1 d . . . . .
S6 S 0.53018(3) 1.13065(9) 0.39495(3) 0.0567(3) Uani 1 1 d . . . . .
S7 S 0.53728(3) 1.10755(9) 0.44282(3) 0.0596(3) Uani 1 1 d . . . . .
S8 S 0.47955(3) 1.05623(8) 0.44441(2) 0.0493(2) Uani 1 1 d . . . . .
N3 N 0.34071(8) 0.9911(3) 0.38444(7) 0.0387(6) Uani 1 1 d . . . . .
N4 N 0.49011(11) 0.5302(3) 0.39829(8) 0.0534(8) Uani 1 1 d . . . . .
N31 N 0.40341(8) 0.9748(2) 0.37035(7) 0.0350(6) Uani 1 1 d . . . . .
N32 N 0.40146(8) 0.8896(2) 0.41628(7) 0.0378(6) Uani 1 1 d . . . . .
N41 N 0.48594(8) 0.7188(2) 0.42732(7) 0.0415(6) Uani 1 1 d . . . . .
N42 N 0.45799(9) 0.7196(2) 0.37467(7) 0.0403(6) Uani 1 1 d . . . . .
C5 C 0.31095(11) 0.9705(3) 0.35379(9) 0.0446(8) Uani 1 1 d . . . . .
H5A H 0.2980 1.0507 0.3455 0.067 Uiso 1 1 calc GR . . . .
H5B H 0.2900 0.9113 0.3563 0.067 Uiso 1 1 calc GR . . . .
H5C H 0.3248 0.9354 0.3389 0.067 Uiso 1 1 calc GR . . . .
C6 C 0.32557(12) 1.0491(4) 0.40873(9) 0.0498(9) Uani 1 1 d . . . . .
H6A H 0.3103 1.1257 0.4002 0.075 Uiso 1 1 calc GR . . . .
H6B H 0.3487 1.0710 0.4271 0.075 Uiso 1 1 calc GR . . . .
H6C H 0.3074 0.9902 0.4154 0.075 Uiso 1 1 calc GR . . . .
C7 C 0.51253(14) 0.4937(4) 0.37673(12) 0.0663(12) Uani 1 1 d . . . . .
H7A H 0.4995 0.4199 0.3646 0.099 Uiso 1 1 calc GR . . . .
H7B H 0.5407 0.4727 0.3887 0.099 Uiso 1 1 calc GR . . . .
H7C H 0.5128 0.5633 0.3621 0.099 Uiso 1 1 calc GR . . . .
C8 C 0.48682(17) 0.4383(4) 0.42260(12) 0.0734(14) Uani 1 1 d . . . . .
H8A H 0.4738 0.3612 0.4122 0.110 Uiso 1 1 calc GR . . . .
H8B H 0.4702 0.4740 0.4355 0.110 Uiso 1 1 calc GR . . . .
H8C H 0.5143 0.4185 0.4364 0.110 Uiso 1 1 calc GR . . . .
C311 C 0.39549(10) 1.0844(3) 0.34928(8) 0.0355(7) Uani 1 1 d . . . . .
H311 H 0.3651 1.0963 0.3413 0.043 Uiso 1 1 calc R . . . .
C312 C 0.41393(11) 1.2037(3) 0.36689(8) 0.0393(7) Uani 1 1 d . . . . .
H31A H 0.4009 1.2212 0.3840 0.047 Uiso 1 1 calc R . . . .
H31B H 0.4436 1.1906 0.3769 0.047 Uiso 1 1 calc R . . . .
C313 C 0.40790(12) 1.3166(3) 0.34453(9) 0.0480(9) Uani 1 1 d . . . . .
H31C H 0.4214 1.3915 0.3565 0.058 Uiso 1 1 calc R . . . .
H31D H 0.3783 1.3350 0.3360 0.058 Uiso 1 1 calc R . . . .
C314 C 0.42595(13) 1.2908(3) 0.31700(10) 0.0519(9) Uani 1 1 d . . . . .
H31E H 0.4211 1.3643 0.3025 0.062 Uiso 1 1 calc R . . . .
H31F H 0.4559 1.2785 0.3254 0.062 Uiso 1 1 calc R . . . .
C315 C 0.40674(13) 1.1744(3) 0.29865(9) 0.0505(9) Uani 1 1 d . . . . .
H31G H 0.4200 1.1568 0.2817 0.061 Uiso 1 1 calc R . . . .
H31H H 0.3773 1.1900 0.2884 0.061 Uiso 1 1 calc R . . . .
C316 C 0.41157(12) 1.0595(3) 0.32076(9) 0.0444(8) Uani 1 1 d . . . . .
H31I H 0.3966 0.9872 0.3085 0.053 Uiso 1 1 calc R . . . .
H31J H 0.4409 1.0363 0.3284 0.053 Uiso 1 1 calc R . . . .
C321 C 0.38097(10) 0.8154(3) 0.43595(8) 0.0367(7) Uani 1 1 d . . . . .
H321 H 0.3507 0.8257 0.4268 0.044 Uiso 1 1 calc R . . . .
C322 C 0.39105(11) 0.6762(3) 0.43513(9) 0.0432(8) Uani 1 1 d . . . . .
H32A H 0.4211 0.6642 0.4431 0.052 Uiso 1 1 calc R . . . .
H32B H 0.3819 0.6455 0.4129 0.052 Uiso 1 1 calc R . . . .
C323 C 0.36987(13) 0.5998(3) 0.45564(10) 0.0519(9) Uani 1 1 d . . . . .
H32C H 0.3778 0.5101 0.4556 0.062 Uiso 1 1 calc R . . . .
H32D H 0.3398 0.6055 0.4465 0.062 Uiso 1 1 calc R . . . .
C324 C 0.38165(13) 0.6485(4) 0.48978(10) 0.0565(10) Uani 1 1 d . . . . .
H32E H 0.3666 0.6006 0.5023 0.068 Uiso 1 1 calc R . . . .
H32F H 0.4113 0.6355 0.4997 0.068 Uiso 1 1 calc R . . . .
C325 C 0.37155(13) 0.7888(4) 0.49048(9) 0.0556(10) Uani 1 1 d . . . . .
H32G H 0.3415 0.8008 0.4825 0.067 Uiso 1 1 calc R . . . .
H32H H 0.3807 0.8199 0.5127 0.067 Uiso 1 1 calc R . . . .
C326 C 0.39261(12) 0.8644(3) 0.46987(8) 0.0459(8) Uani 1 1 d . . . . .
H32I H 0.4227 0.8590 0.4791 0.055 Uiso 1 1 calc R . . . .
H32J H 0.3846 0.9541 0.4698 0.055 Uiso 1 1 calc R . . . .
C411 C 0.52071(10) 0.6896(3) 0.45527(8) 0.0415(8) Uani 1 1 d . . . . .
H411 H 0.5262 0.5973 0.4547 0.050 Uiso 1 1 calc R . . . .
C412 C 0.51024(12) 0.7155(4) 0.48589(10) 0.0549(10) Uani 1 1 d . . . . .
H41A H 0.4859 0.6652 0.4865 0.066 Uiso 1 1 calc R . . . .
H41B H 0.5034 0.8057 0.4869 0.066 Uiso 1 1 calc R . . . .
C413 C 0.54616(13) 0.6820(4) 0.51453(10) 0.0566(10) Uani 1 1 d . . . . .
H41C H 0.5391 0.7037 0.5343 0.068 Uiso 1 1 calc R . . . .
H41D H 0.5510 0.5900 0.5147 0.068 Uiso 1 1 calc R . . . .
C414 C 0.58460(14) 0.7498(4) 0.51407(11) 0.0670(12) Uani 1 1 d . . . . .
H41E H 0.5808 0.8415 0.5161 0.080 Uiso 1 1 calc R . . . .
H41F H 0.6074 0.7223 0.5324 0.080 Uiso 1 1 calc R . . . .
C415 C 0.59515(13) 0.7236(5) 0.48386(13) 0.0829(17) Uani 1 1 d . . . . .
H41G H 0.6020 0.6332 0.4830 0.099 Uiso 1 1 calc R . . . .
H41H H 0.6196 0.7734 0.4834 0.099 Uiso 1 1 calc R . . . .
C416 C 0.55929(12) 0.7570(5) 0.45453(12) 0.0717(14) Uani 1 1 d . . . . .
H41I H 0.5545 0.8490 0.4540 0.086 Uiso 1 1 calc R . . . .
H41J H 0.5665 0.7335 0.4349 0.086 Uiso 1 1 calc R . . . .
C421 C 0.43508(10) 0.6641(3) 0.34440(8) 0.0405(7) Uani 1 1 d D . . . .
H421 H 0.4413 0.5719 0.3454 0.049 Uiso 1 1 calc R . . . .
C422 C 0.44865(13) 0.7198(3) 0.31689(9) 0.0543(10) Uani 1 1 d D . . . .
H42A H 0.4453 0.8124 0.3168 0.065 Uiso 1 1 calc R . . . .
H42B H 0.4781 0.7013 0.3201 0.065 Uiso 1 1 calc R . . . .
C423 C 0.42405(16) 0.6668(4) 0.28495(10) 0.0662(13) Uani 1 1 d D . . . .
H42C H 0.4298 0.5757 0.2841 0.079 Uiso 1 1 calc R . . . .
H42D H 0.4325 0.7090 0.2677 0.079 Uiso 1 1 calc R . . . .
C424 C 0.37828(15) 0.6862(4) 0.27987(9) 0.0655(13) Uani 1 1 d D . . . .
H42E H 0.3721 0.7775 0.2788 0.079 Uiso 1 1 calc R . . . .
H42F H 0.3629 0.6478 0.2594 0.079 Uiso 1 1 calc R . . . .
C425 C 0.36461(12) 0.6273(3) 0.30673(8) 0.0496(9) Uani 1 1 d D . . . .
H42G H 0.3351 0.6444 0.3034 0.059 Uiso 1 1 calc R . . . .
H42H H 0.3684 0.5349 0.3065 0.059 Uiso 1 1 calc R . . . .
C426 C 0.38886(10) 0.6794(3) 0.33871(8) 0.0439(8) Uani 1 1 d D . . . .
H42I H 0.3805 0.6352 0.3558 0.053 Uiso 1 1 calc R . . . .
H42J H 0.3824 0.7699 0.3398 0.053 Uiso 1 1 calc R . . . .
C61 C 0.5676(5) 0.4874(15) 0.3224(4) 0.074(4) Uiso 0.3333 1 d . . P C -1
H61A H 0.5603 0.5070 0.3420 0.111 Uiso 0.3333 1 calc GR . P C -1
H61B H 0.5806 0.5609 0.3158 0.111 Uiso 0.3333 1 calc GR . P C -1
H61C H 0.5866 0.4161 0.3262 0.111 Uiso 0.3333 1 calc GR . P C -1
C62 C 0.5288(5) 0.4530(16) 0.2961(4) 0.077(4) Uiso 0.3333 1 d . . P C -1
H62A H 0.5094 0.5203 0.2979 0.092 Uiso 0.3333 1 calc R . P C -1
H62B H 0.5190 0.3767 0.3047 0.092 Uiso 0.3333 1 calc R . P C -1
C63 C 0.5163(5) 0.4266(17) 0.2596(4) 0.055(4) Uiso 0.3333 1 d . . P C -1
H63A H 0.5392 0.4628 0.2528 0.066 Uiso 0.3333 1 calc R . P C -1
H63B H 0.5194 0.3341 0.2585 0.066 Uiso 0.3333 1 calc R . P C -1
C64 C 0.4820(6) 0.4523(18) 0.2339(5) 0.066(5) Uiso 0.3333 1 d . . P C -1
H64A H 0.4568 0.4403 0.2407 0.079 Uiso 0.3333 1 calc R . P C -1
H64B H 0.4829 0.5415 0.2275 0.079 Uiso 0.3333 1 calc R . P C -1
C65 C 0.4805(5) 0.3892(16) 0.2126(4) 0.080(4) Uiso 0.3333 1 d . . P C -1
H65A H 0.4848 0.3015 0.2206 0.095 Uiso 0.3333 1 calc R . P C -1
H65B H 0.5042 0.4111 0.2047 0.095 Uiso 0.3333 1 calc R . P C -1
C66 C 0.4433(5) 0.3895(14) 0.1847(4) 0.073(4) Uiso 0.3333 1 d . . P C -1
H66A H 0.4504 0.3573 0.1659 0.110 Uiso 0.3333 1 calc GR . P C -1
H66B H 0.4328 0.4757 0.1805 0.110 Uiso 0.3333 1 calc GR . P C -1
H66C H 0.4222 0.3357 0.1892 0.110 Uiso 0.3333 1 calc GR . P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 S1 2.5080(9) . ?
Sn1 S4 2.5186(9) . ?
Sn1 N11 2.178(3) . ?
Sn1 N12 2.201(3) . ?
Sn1 N21 2.214(3) . ?
Sn1 N22 2.187(3) . ?
Sn1 C11 2.625(4) . ?
Sn1 C21 2.641(3) . ?
S1 S2 2.0589(13) . ?
S2 S3 2.0465(14) . ?
S3 S4 2.0575(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 N1 1.445(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 N1 1.454(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 N2 1.458(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 N2 1.462(5) . ?
N1 C11 1.375(5) . ?
N2 C21 1.366(5) . ?
N11 C11 1.345(5) . ?
N11 C111 1.473(4) . ?
N12 C11 1.336(5) . ?
N12 C121 1.348(13) . ?
N12 C127 1.573(11) . ?
N21 C21 1.330(4) . ?
N21 C211 1.463(4) . ?
N22 C21 1.342(4) . ?
N22 C221 1.460(7) . ?
N22 C227 1.521(8) . ?
C31 Sn2 2.634(3) . ?
C31 N3 1.373(4) . ?
C31 N31 1.344(4) . ?
C31 N32 1.334(4) . ?
C41 Sn2 2.616(3) . ?
C41 N4 1.381(4) . ?
C41 N41 1.332(5) . ?
C41 N42 1.336(4) . ?
C111 H111 1.0000 . ?
C111 C112 1.507(6) . ?
C111 C116 1.498(6) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C112 C113 1.520(6) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C113 C114 1.501(7) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C114 C115 1.486(7) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C115 C116 1.532(6) . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C121 H121 1.0000 . ?
C121 C122 1.533(10) . ?
C121 C126 1.526(10) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C122 C123 1.517(9) . ?
C123 H12C 0.9900 . ?
C123 H12D 0.9900 . ?
C123 C124 1.512(9) . ?
C124 H12E 0.9900 . ?
C124 H12F 0.9900 . ?
C124 C125 1.525(9) . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C125 C126 1.525(9) . ?
C126 H12I 0.9900 . ?
C126 H12J 0.9900 . ?
C127 H127 1.0000 . ?
C127 C128 1.510(11) . ?
C127 C132 1.520(10) . ?
C128 H12K 0.9900 . ?
C128 H12L 0.9900 . ?
C128 C129 1.533(9) . ?
C129 H12M 0.9900 . ?
C129 H12N 0.9900 . ?
C129 C130 1.524(9) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C131 1.512(9) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C131 C132 1.525(9) . ?
C132 H13E 0.9900 . ?
C132 H13F 0.9900 . ?
C211 H211 1.0000 . ?
C211 C212 1.518(5) . ?
C211 C216 1.525(5) . ?
C212 H21A 0.9900 . ?
C212 H21B 0.9900 . ?
C212 C213 1.519(5) . ?
C213 H21C 0.9900 . ?
C213 H21D 0.9900 . ?
C213 C214 1.511(6) . ?
C214 H21E 0.9900 . ?
C214 H21F 0.9900 . ?
C214 C215 1.517(6) . ?
C215 H21G 0.9900 . ?
C215 H21H 0.9900 . ?
C215 C216 1.530(5) . ?
C216 H21I 0.9900 . ?
C216 H21J 0.9900 . ?
C221 H221 1.0000 . ?
C221 C222 1.517(8) . ?
C221 C226 1.513(8) . ?
C222 H22A 0.9900 . ?
C222 H22B 0.9900 . ?
C222 C223 1.531(8) . ?
C223 H22C 0.9900 . ?
C223 H22D 0.9900 . ?
C223 C224 1.500(9) . ?
C224 H22E 0.9900 . ?
C224 H22F 0.9900 . ?
C224 C225 1.509(9) . ?
C225 H22G 0.9900 . ?
C225 H22H 0.9900 . ?
C225 C226 1.525(8) . ?
C226 H22I 0.9900 . ?
C226 H22J 0.9900 . ?
C227 H227 1.0000 . ?
C227 C228 1.511(9) . ?
C227 C232 1.538(9) . ?
C228 H22K 0.9900 . ?
C228 H22L 0.9900 . ?
C228 C229 1.537(9) . ?
C229 H22M 0.9900 . ?
C229 H22N 0.9900 . ?
C229 C230 1.504(10) . ?
C230 H23A 0.9900 . ?
C230 H23B 0.9900 . ?
C230 C231 1.542(10) . ?
C231 H23C 0.9900 . ?
C231 H23D 0.9900 . ?
C231 C232 1.560(10) . ?
C232 H23E 0.9900 . ?
C232 H23F 0.9900 . ?
Sn2 S5 2.5247(10) . ?
Sn2 S8 2.4962(10) . ?
Sn2 N31 2.189(3) . ?
Sn2 N32 2.196(3) . ?
Sn2 N41 2.198(3) . ?
Sn2 N42 2.184(3) . ?
S5 S6 2.0546(13) . ?
S6 S7 2.0554(18) . ?
S7 S8 2.0581(15) . ?
N3 C5 1.451(4) . ?
N3 C6 1.444(4) . ?
N4 C7 1.424(6) . ?
N4 C8 1.472(5) . ?
N31 C311 1.461(4) . ?
N32 C321 1.479(4) . ?
N41 C411 1.475(4) . ?
N42 C421 1.458(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 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 . ?
C311 H311 1.0000 . ?
C311 C312 1.523(4) . ?
C311 C316 1.521(5) . ?
C312 H31A 0.9900 . ?
C312 H31B 0.9900 . ?
C312 C313 1.525(4) . ?
C313 H31C 0.9900 . ?
C313 H31D 0.9900 . ?
C313 C314 1.524(5) . ?
C314 H31E 0.9900 . ?
C314 H31F 0.9900 . ?
C314 C315 1.518(5) . ?
C315 H31G 0.9900 . ?
C315 H31H 0.9900 . ?
C315 C316 1.537(5) . ?
C316 H31I 0.9900 . ?
C316 H31J 0.9900 . ?
C321 H321 1.0000 . ?
C321 C322 1.520(5) . ?
C321 C326 1.517(5) . ?
C322 H32A 0.9900 . ?
C322 H32B 0.9900 . ?
C322 C323 1.533(5) . ?
C323 H32C 0.9900 . ?
C323 H32D 0.9900 . ?
C323 C324 1.524(6) . ?
C324 H32E 0.9900 . ?
C324 H32F 0.9900 . ?
C324 C325 1.530(6) . ?
C325 H32G 0.9900 . ?
C325 H32H 0.9900 . ?
C325 C326 1.529(5) . ?
C326 H32I 0.9900 . ?
C326 H32J 0.9900 . ?
C411 H411 1.0000 . ?
C411 C412 1.506(5) . ?
C411 C416 1.503(5) . ?
C412 H41A 0.9900 . ?
C412 H41B 0.9900 . ?
C412 C413 1.525(5) . ?
C413 H41C 0.9900 . ?
C413 H41D 0.9900 . ?
C413 C414 1.498(6) . ?
C414 H41E 0.9900 . ?
C414 H41F 0.9900 . ?
C414 C415 1.491(7) . ?
C415 H41G 0.9900 . ?
C415 H41H 0.9900 . ?
C415 C416 1.542(6) . ?
C416 H41I 0.9900 . ?
C416 H41J 0.9900 . ?
C421 H421 1.0000 . ?
C421 C422 1.526(5) . ?
C421 C426 1.529(5) . ?
C422 H42A 0.9900 . ?
C422 H42B 0.9900 . ?
C422 C423 1.520(5) . ?
C423 H42C 0.9900 . ?
C423 H42D 0.9900 . ?
C423 C424 1.523(6) . ?
C424 H42E 0.9900 . ?
C424 H42F 0.9900 . ?
C424 C425 1.517(5) . ?
C425 H42G 0.9900 . ?
C425 H42H 0.9900 . ?
C425 C426 1.515(5) . ?
C426 H42I 0.9900 . ?
C426 H42J 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C62 1.53(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.56(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.401(18) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.14(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.49(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
S1 Sn1 S4 93.66(3) . . ?
S1 Sn1 C11 132.84(9) . . ?
S1 Sn1 C21 93.07(7) . . ?
S4 Sn1 C11 91.21(8) . . ?
S4 Sn1 C21 134.93(8) . . ?
N11 Sn1 S1 102.34(9) . . ?
N11 Sn1 S4 98.65(8) . . ?
N11 Sn1 N12 61.32(11) . . ?
N11 Sn1 N21 96.19(10) . . ?
N11 Sn1 N22 146.40(11) . . ?
N11 Sn1 C11 30.77(12) . . ?
N11 Sn1 C21 123.14(11) . . ?
N12 Sn1 S1 162.70(8) . . ?
N12 Sn1 S4 83.94(8) . . ?
N12 Sn1 N21 100.59(11) . . ?
N12 Sn1 C11 30.56(11) . . ?
N12 Sn1 C21 100.76(11) . . ?
N21 Sn1 S1 86.16(8) . . ?
N21 Sn1 S4 164.84(7) . . ?
N21 Sn1 C11 100.03(11) . . ?
N21 Sn1 C21 30.19(10) . . ?
N22 Sn1 S1 100.06(8) . . ?
N22 Sn1 S4 104.59(8) . . ?
N22 Sn1 N12 97.12(11) . . ?
N22 Sn1 N21 60.66(10) . . ?
N22 Sn1 C11 123.85(11) . . ?
N22 Sn1 C21 30.48(10) . . ?
C11 Sn1 C21 115.44(11) . . ?
S2 S1 Sn1 102.37(4) . . ?
S3 S2 S1 103.08(6) . . ?
S2 S3 S4 102.93(6) . . ?
S3 S4 Sn1 101.57(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
C1 N1 C2 116.4(3) . . ?
C11 N1 C1 121.4(3) . . ?
C11 N1 C2 122.2(4) . . ?
C3 N2 C4 115.3(3) . . ?
C21 N2 C3 123.0(3) . . ?
C21 N2 C4 121.6(3) . . ?
C11 N11 Sn1 93.3(2) . . ?
C11 N11 C111 120.3(3) . . ?
C111 N11 Sn1 136.9(2) . . ?
C11 N12 Sn1 92.5(2) . . ?
C11 N12 C121 119.0(6) . . ?
C11 N12 C127 126.7(5) . . ?
C121 N12 Sn1 145.1(6) . . ?
C127 N12 Sn1 134.4(5) . . ?
C21 N21 Sn1 92.9(2) . . ?
C21 N21 C211 124.3(3) . . ?
C211 N21 Sn1 139.4(2) . . ?
C21 N22 Sn1 93.8(2) . . ?
C21 N22 C221 115.2(4) . . ?
C21 N22 C227 131.4(4) . . ?
C221 N22 Sn1 138.8(3) . . ?
C227 N22 Sn1 126.5(4) . . ?
N1 C11 Sn1 178.5(3) . . ?
N11 C11 Sn1 55.91(18) . . ?
N11 C11 N1 122.8(3) . . ?
N12 C11 Sn1 56.90(18) . . ?
N12 C11 N1 124.4(3) . . ?
N12 C11 N11 112.8(3) . . ?
N2 C21 Sn1 178.8(3) . . ?
N21 C21 Sn1 56.87(17) . . ?
N21 C21 N2 124.3(3) . . ?
N21 C21 N22 112.6(3) . . ?
N22 C21 Sn1 55.71(17) . . ?
N22 C21 N2 123.2(3) . . ?
N3 C31 Sn2 177.3(2) . . ?
N31 C31 Sn2 56.07(16) . . ?
N31 C31 N3 123.0(3) . . ?
N32 C31 Sn2 56.34(17) . . ?
N32 C31 N3 124.7(3) . . ?
N32 C31 N31 112.3(3) . . ?
N4 C41 Sn2 177.8(3) . . ?
N41 C41 Sn2 57.12(16) . . ?
N41 C41 N4 124.1(3) . . ?
N42 C41 Sn2 56.51(16) . . ?
N42 C41 N4 122.4(3) . . ?
N42 C41 N41 113.5(3) . . ?
N11 C111 H111 107.0 . . ?
N11 C111 C112 113.8(3) . . ?
N11 C111 C116 110.4(3) . . ?
C112 C111 H111 107.0 . . ?
C116 C111 H111 107.0 . . ?
C116 C111 C112 111.3(4) . . ?
C111 C112 H11A 109.6 . . ?
C111 C112 H11B 109.6 . . ?
C111 C112 C113 110.4(3) . . ?
H11A C112 H11B 108.1 . . ?
C113 C112 H11A 109.6 . . ?
C113 C112 H11B 109.6 . . ?
C112 C113 H11C 109.2 . . ?
C112 C113 H11D 109.2 . . ?
H11C C113 H11D 107.9 . . ?
C114 C113 C112 112.0(4) . . ?
C114 C113 H11C 109.2 . . ?
C114 C113 H11D 109.2 . . ?
C113 C114 H11E 109.1 . . ?
C113 C114 H11F 109.1 . . ?
H11E C114 H11F 107.9 . . ?
C115 C114 C113 112.3(4) . . ?
C115 C114 H11E 109.1 . . ?
C115 C114 H11F 109.1 . . ?
C114 C115 H11G 109.1 . . ?
C114 C115 H11H 109.1 . . ?
C114 C115 C116 112.6(4) . . ?
H11G C115 H11H 107.8 . . ?
C116 C115 H11G 109.1 . . ?
C116 C115 H11H 109.1 . . ?
C111 C116 C115 110.0(4) . . ?
C111 C116 H11I 109.7 . . ?
C111 C116 H11J 109.7 . . ?
C115 C116 H11I 109.7 . . ?
C115 C116 H11J 109.7 . . ?
H11I C116 H11J 108.2 . . ?
N12 C121 H121 109.5 . . ?
N12 C121 C122 109.1(8) . . ?
N12 C121 C126 109.7(9) . . ?
C122 C121 H121 109.5 . . ?
C126 C121 H121 109.5 . . ?
C126 C121 C122 109.4(8) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 108.1 . . ?
C123 C122 C121 110.5(7) . . ?
C123 C122 H12A 109.5 . . ?
C123 C122 H12B 109.5 . . ?
C122 C123 H12C 109.9 . . ?
C122 C123 H12D 109.9 . . ?
H12C C123 H12D 108.3 . . ?
C124 C123 C122 108.9(7) . . ?
C124 C123 H12C 109.9 . . ?
C124 C123 H12D 109.9 . . ?
C123 C124 H12E 109.3 . . ?
C123 C124 H12F 109.3 . . ?
C123 C124 C125 111.7(7) . . ?
H12E C124 H12F 107.9 . . ?
C125 C124 H12E 109.3 . . ?
C125 C124 H12F 109.3 . . ?
C124 C125 H12G 109.6 . . ?
C124 C125 H12H 109.6 . . ?
C124 C125 C126 110.1(7) . . ?
H12G C125 H12H 108.2 . . ?
C126 C125 H12G 109.6 . . ?
C126 C125 H12H 109.6 . . ?
C121 C126 C125 109.0(8) . . ?
C121 C126 H12I 109.9 . . ?
C121 C126 H12J 109.9 . . ?
C125 C126 H12I 109.9 . . ?
C125 C126 H12J 109.9 . . ?
H12I C126 H12J 108.3 . . ?
N12 C127 H127 107.8 . . ?
C128 C127 N12 112.3(7) . . ?
C128 C127 H127 107.8 . . ?
C128 C127 C132 110.2(9) . . ?
C132 C127 N12 110.7(6) . . ?
C132 C127 H127 107.8 . . ?
C127 C128 H12K 108.9 . . ?
C127 C128 H12L 108.9 . . ?
C127 C128 C129 113.6(7) . . ?
H12K C128 H12L 107.7 . . ?
C129 C128 H12K 108.9 . . ?
C129 C128 H12L 108.9 . . ?
C128 C129 H12M 109.7 . . ?
C128 C129 H12N 109.7 . . ?
H12M C129 H12N 108.2 . . ?
C130 C129 C128 109.8(6) . . ?
C130 C129 H12M 109.7 . . ?
C130 C129 H12N 109.7 . . ?
C129 C130 H13A 109.2 . . ?
C129 C130 H13B 109.2 . . ?
H13A C130 H13B 107.9 . . ?
C131 C130 C129 112.1(7) . . ?
C131 C130 H13A 109.2 . . ?
C131 C130 H13B 109.2 . . ?
C130 C131 H13C 109.7 . . ?
C130 C131 H13D 109.7 . . ?
C130 C131 C132 109.7(7) . . ?
H13C C131 H13D 108.2 . . ?
C132 C131 H13C 109.7 . . ?
C132 C131 H13D 109.7 . . ?
C127 C132 C131 112.7(7) . . ?
C127 C132 H13E 109.1 . . ?
C127 C132 H13F 109.1 . . ?
C131 C132 H13E 109.1 . . ?
C131 C132 H13F 109.1 . . ?
H13E C132 H13F 107.8 . . ?
N21 C211 H211 107.9 . . ?
N21 C211 C212 113.4(3) . . ?
N21 C211 C216 110.2(3) . . ?
C212 C211 H211 107.9 . . ?
C212 C211 C216 109.3(3) . . ?
C216 C211 H211 107.9 . . ?
C211 C212 H21A 109.4 . . ?
C211 C212 H21B 109.4 . . ?
C211 C212 C213 111.2(3) . . ?
H21A C212 H21B 108.0 . . ?
C213 C212 H21A 109.4 . . ?
C213 C212 H21B 109.4 . . ?
C212 C213 H21C 109.4 . . ?
C212 C213 H21D 109.4 . . ?
H21C C213 H21D 108.0 . . ?
C214 C213 C212 111.2(4) . . ?
C214 C213 H21C 109.4 . . ?
C214 C213 H21D 109.4 . . ?
C213 C214 H21E 109.5 . . ?
C213 C214 H21F 109.5 . . ?
C213 C214 C215 110.7(4) . . ?
H21E C214 H21F 108.1 . . ?
C215 C214 H21E 109.5 . . ?
C215 C214 H21F 109.5 . . ?
C214 C215 H21G 109.4 . . ?
C214 C215 H21H 109.4 . . ?
C214 C215 C216 111.1(3) . . ?
H21G C215 H21H 108.0 . . ?
C216 C215 H21G 109.4 . . ?
C216 C215 H21H 109.4 . . ?
C211 C216 C215 111.3(3) . . ?
C211 C216 H21I 109.4 . . ?
C211 C216 H21J 109.4 . . ?
C215 C216 H21I 109.4 . . ?
C215 C216 H21J 109.4 . . ?
H21I C216 H21J 108.0 . . ?
N22 C221 H221 108.4 . . ?
N22 C221 C222 108.1(5) . . ?
N22 C221 C226 111.7(5) . . ?
C222 C221 H221 108.4 . . ?
C226 C221 H221 108.4 . . ?
C226 C221 C222 111.8(6) . . ?
C221 C222 H22A 109.2 . . ?
C221 C222 H22B 109.2 . . ?
C221 C222 C223 112.0(6) . . ?
H22A C222 H22B 107.9 . . ?
C223 C222 H22A 109.2 . . ?
C223 C222 H22B 109.2 . . ?
C222 C223 H22C 109.4 . . ?
C222 C223 H22D 109.4 . . ?
H22C C223 H22D 108.0 . . ?
C224 C223 C222 111.0(6) . . ?
C224 C223 H22C 109.4 . . ?
C224 C223 H22D 109.4 . . ?
C223 C224 H22E 109.1 . . ?
C223 C224 H22F 109.1 . . ?
H22E C224 H22F 107.9 . . ?
C225 C224 C223 112.3(7) . . ?
C225 C224 H22E 109.1 . . ?
C225 C224 H22F 109.1 . . ?
C224 C225 H22G 109.4 . . ?
C224 C225 H22H 109.4 . . ?
C224 C225 C226 111.2(6) . . ?
H22G C225 H22H 108.0 . . ?
C226 C225 H22G 109.4 . . ?
C226 C225 H22H 109.4 . . ?
C221 C226 C225 110.7(5) . . ?
C221 C226 H22I 109.5 . . ?
C221 C226 H22J 109.5 . . ?
C225 C226 H22I 109.5 . . ?
C225 C226 H22J 109.5 . . ?
H22I C226 H22J 108.1 . . ?
N22 C227 H227 106.0 . . ?
N22 C227 C228 112.6(6) . . ?
N22 C227 C232 113.3(6) . . ?
C228 C227 H227 106.0 . . ?
C228 C227 C232 112.2(7) . . ?
C232 C227 H227 106.0 . . ?
C227 C228 H22K 109.6 . . ?
C227 C228 H22L 109.6 . . ?
C227 C228 C229 110.3(7) . . ?
H22K C228 H22L 108.1 . . ?
C229 C228 H22K 109.6 . . ?
C229 C228 H22L 109.6 . . ?
C228 C229 H22M 109.3 . . ?
C228 C229 H22N 109.3 . . ?
H22M C229 H22N 107.9 . . ?
C230 C229 C228 111.8(7) . . ?
C230 C229 H22M 109.3 . . ?
C230 C229 H22N 109.3 . . ?
C229 C230 H23A 109.1 . . ?
C229 C230 H23B 109.1 . . ?
C229 C230 C231 112.5(8) . . ?
H23A C230 H23B 107.8 . . ?
C231 C230 H23A 109.1 . . ?
C231 C230 H23B 109.1 . . ?
C230 C231 H23C 110.1 . . ?
C230 C231 H23D 110.1 . . ?
C230 C231 C232 108.0(7) . . ?
H23C C231 H23D 108.4 . . ?
C232 C231 H23C 110.1 . . ?
C232 C231 H23D 110.1 . . ?
C227 C232 C231 110.0(6) . . ?
C227 C232 H23E 109.7 . . ?
C227 C232 H23F 109.7 . . ?
C231 C232 H23E 109.7 . . ?
C231 C232 H23F 109.7 . . ?
H23E C232 H23F 108.2 . . ?
C41 Sn2 C31 119.39(10) . . ?
S5 Sn2 C31 133.01(7) . . ?
S5 Sn2 C41 90.01(8) . . ?
S8 Sn2 C31 91.85(7) . . ?
S8 Sn2 C41 132.76(8) . . ?
S8 Sn2 S5 92.66(3) . . ?
N31 Sn2 C31 30.61(10) . . ?
N31 Sn2 C41 123.58(10) . . ?
N31 Sn2 S5 103.10(7) . . ?
N31 Sn2 S8 101.61(7) . . ?
N31 Sn2 N32 60.92(10) . . ?
N31 Sn2 N41 145.27(10) . . ?
N32 Sn2 C31 30.35(10) . . ?
N32 Sn2 C41 105.28(10) . . ?
N32 Sn2 S5 162.18(7) . . ?
N32 Sn2 S8 83.71(8) . . ?
N32 Sn2 N41 97.98(10) . . ?
N41 Sn2 C31 124.47(10) . . ?
N41 Sn2 C41 30.59(11) . . ?
N41 Sn2 S5 99.83(8) . . ?
N41 Sn2 S8 103.01(8) . . ?
N42 Sn2 C31 104.26(10) . . ?
N42 Sn2 C41 30.67(11) . . ?
N42 Sn2 S5 82.34(8) . . ?
N42 Sn2 S8 161.97(8) . . ?
N42 Sn2 N31 96.40(10) . . ?
N42 Sn2 N32 106.10(10) . . ?
N42 Sn2 N41 61.21(11) . . ?
S6 S5 Sn2 103.08(5) . . ?
S5 S6 S7 102.60(6) . . ?
S6 S7 S8 103.16(6) . . ?
S7 S8 Sn2 103.71(5) . . ?
C31 N3 C5 121.8(3) . . ?
C31 N3 C6 121.7(3) . . ?
C6 N3 C5 116.4(3) . . ?
C41 N4 C7 120.8(3) . . ?
C41 N4 C8 120.5(4) . . ?
C7 N4 C8 117.6(3) . . ?
C31 N31 Sn2 93.32(19) . . ?
C31 N31 C311 120.9(3) . . ?
C311 N31 Sn2 134.3(2) . . ?
C31 N32 Sn2 93.3(2) . . ?
C31 N32 C321 122.7(3) . . ?
C321 N32 Sn2 139.9(2) . . ?
C41 N41 Sn2 92.3(2) . . ?
C41 N41 C411 122.3(3) . . ?
C411 N41 Sn2 135.6(2) . . ?
C41 N42 Sn2 92.8(2) . . ?
C41 N42 C421 124.8(3) . . ?
C421 N42 Sn2 139.4(2) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N31 C311 H311 108.0 . . ?
N31 C311 C312 111.5(3) . . ?
N31 C311 C316 109.6(3) . . ?
C312 C311 H311 108.0 . . ?
C316 C311 H311 108.0 . . ?
C316 C311 C312 111.6(3) . . ?
C311 C312 H31A 109.3 . . ?
C311 C312 H31B 109.3 . . ?
H31A C312 H31B 108.0 . . ?
C313 C312 C311 111.6(3) . . ?
C313 C312 H31A 109.3 . . ?
C313 C312 H31B 109.3 . . ?
C312 C313 H31C 109.5 . . ?
C312 C313 H31D 109.5 . . ?
C312 C313 C314 110.8(3) . . ?
H31C C313 H31D 108.1 . . ?
C314 C313 H31C 109.5 . . ?
C314 C313 H31D 109.5 . . ?
C313 C314 H31E 109.5 . . ?
C313 C314 H31F 109.5 . . ?
H31E C314 H31F 108.1 . . ?
C315 C314 C313 110.9(3) . . ?
C315 C314 H31E 109.5 . . ?
C315 C314 H31F 109.5 . . ?
C314 C315 H31G 109.4 . . ?
C314 C315 H31H 109.4 . . ?
C314 C315 C316 111.1(3) . . ?
H31G C315 H31H 108.0 . . ?
C316 C315 H31G 109.4 . . ?
C316 C315 H31H 109.4 . . ?
C311 C316 C315 112.3(3) . . ?
C311 C316 H31I 109.1 . . ?
C311 C316 H31J 109.1 . . ?
C315 C316 H31I 109.1 . . ?
C315 C316 H31J 109.1 . . ?
H31I C316 H31J 107.9 . . ?
N32 C321 H321 108.1 . . ?
N32 C321 C322 111.0(3) . . ?
N32 C321 C326 110.6(3) . . ?
C322 C321 H321 108.1 . . ?
C326 C321 H321 108.1 . . ?
C326 C321 C322 111.0(3) . . ?
C321 C322 H32A 109.5 . . ?
C321 C322 H32B 109.5 . . ?
C321 C322 C323 110.7(3) . . ?
H32A C322 H32B 108.1 . . ?
C323 C322 H32A 109.5 . . ?
C323 C322 H32B 109.5 . . ?
C322 C323 H32C 109.4 . . ?
C322 C323 H32D 109.4 . . ?
C322 C323 C324 111.0(3) . . ?
H32C C323 H32D 108.0 . . ?
C324 C323 H32C 109.4 . . ?
C324 C323 H32D 109.4 . . ?
C323 C324 H32E 109.5 . . ?
C323 C324 H32F 109.5 . . ?
H32E C324 H32F 108.1 . . ?
C325 C324 C323 110.6(3) . . ?
C325 C324 H32E 109.5 . . ?
C325 C324 H32F 109.5 . . ?
C324 C325 H32G 109.5 . . ?
C324 C325 H32H 109.5 . . ?
H32G C325 H32H 108.1 . . ?
C326 C325 C324 110.7(3) . . ?
C326 C325 H32G 109.5 . . ?
C326 C325 H32H 109.5 . . ?
C321 C326 H32I 109.4 . . ?
C321 C326 H32J 109.4 . . ?
C325 C326 C321 111.2(3) . . ?
C325 C326 H32I 109.4 . . ?
C325 C326 H32J 109.4 . . ?
H32I C326 H32J 108.0 . . ?
N41 C411 H411 107.2 . . ?
N41 C411 C412 111.4(3) . . ?
N41 C411 C416 112.5(3) . . ?
C412 C411 H411 107.2 . . ?
C416 C411 H411 107.2 . . ?
C416 C411 C412 111.1(3) . . ?
C411 C412 H41A 109.5 . . ?
C411 C412 H41B 109.5 . . ?
C411 C412 C413 110.7(3) . . ?
H41A C412 H41B 108.1 . . ?
C413 C412 H41A 109.5 . . ?
C413 C412 H41B 109.5 . . ?
C412 C413 H41C 109.2 . . ?
C412 C413 H41D 109.2 . . ?
H41C C413 H41D 107.9 . . ?
C414 C413 C412 112.1(3) . . ?
C414 C413 H41C 109.2 . . ?
C414 C413 H41D 109.2 . . ?
C413 C414 H41E 109.5 . . ?
C413 C414 H41F 109.5 . . ?
H41E C414 H41F 108.1 . . ?
C415 C414 C413 110.6(4) . . ?
C415 C414 H41E 109.5 . . ?
C415 C414 H41F 109.5 . . ?
C414 C415 H41G 109.4 . . ?
C414 C415 H41H 109.4 . . ?
C414 C415 C416 111.3(4) . . ?
H41G C415 H41H 108.0 . . ?
C416 C415 H41G 109.4 . . ?
C416 C415 H41H 109.4 . . ?
C411 C416 C415 111.3(3) . . ?
C411 C416 H41I 109.4 . . ?
C411 C416 H41J 109.4 . . ?
C415 C416 H41I 109.4 . . ?
C415 C416 H41J 109.4 . . ?
H41I C416 H41J 108.0 . . ?
N42 C421 H421 107.8 . . ?
N42 C421 C422 111.0(3) . . ?
N42 C421 C426 111.5(3) . . ?
C422 C421 H421 107.8 . . ?
C426 C421 H421 107.8 . . ?
C426 C421 C422 110.9(3) . . ?
C421 C422 H42A 109.3 . . ?
C421 C422 H42B 109.3 . . ?
H42A C422 H42B 107.9 . . ?
C423 C422 C421 111.8(3) . . ?
C423 C422 H42A 109.3 . . ?
C423 C422 H42B 109.3 . . ?
C422 C423 H42C 109.4 . . ?
C422 C423 H42D 109.4 . . ?
C422 C423 C424 111.0(3) . . ?
H42C C423 H42D 108.0 . . ?
C424 C423 H42C 109.4 . . ?
C424 C423 H42D 109.4 . . ?
C423 C424 H42E 109.5 . . ?
C423 C424 H42F 109.5 . . ?
H42E C424 H42F 108.1 . . ?
C425 C424 C423 110.8(3) . . ?
C425 C424 H42E 109.5 . . ?
C425 C424 H42F 109.5 . . ?
C424 C425 H42G 109.4 . . ?
C424 C425 H42H 109.4 . . ?
H42G C425 H42H 108.0 . . ?
C426 C425 C424 111.1(3) . . ?
C426 C425 H42G 109.4 . . ?
C426 C425 H42H 109.4 . . ?
C421 C426 H42I 109.2 . . ?
C421 C426 H42J 109.2 . . ?
C425 C426 C421 112.2(3) . . ?
C425 C426 H42I 109.2 . . ?
C425 C426 H42J 109.2 . . ?
H42I C426 H42J 107.9 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
C61 C62 H62A 102.6 . . ?
C61 C62 H62B 102.6 . . ?
C61 C62 C63 138.0(16) . . ?
H62A C62 H62B 105.0 . . ?
C63 C62 H62A 102.6 . . ?
C63 C62 H62B 102.6 . . ?
C62 C63 H63A 103.3 . . ?
C62 C63 H63B 103.3 . . ?
H63A C63 H63B 105.2 . . ?
C64 C63 C62 135.5(15) . . ?
C64 C63 H63A 103.3 . . ?
C64 C63 H63B 103.3 . . ?
C63 C64 H64A 109.2 . . ?
C63 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C65 C64 C63 112.1(18) . . ?
C65 C64 H64A 109.2 . . ?
C65 C64 H64B 109.2 . . ?
C64 C65 H65A 107.3 . . ?
C64 C65 H65B 107.3 . . ?
C64 C65 C66 120.0(19) . . ?
H65A C65 H65B 106.9 . . ?
C66 C65 H65A 107.3 . . ?
C66 C65 H65B 107.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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 N11 C11 N1 -179.1(3) . . . . ?
Sn1 N11 C11 N12 -0.8(3) . . . . ?
Sn1 N11 C111 C112 -45.8(5) . . . . ?
Sn1 N11 C111 C116 80.2(5) . . . . ?
Sn1 N12 C11 N1 179.1(3) . . . . ?
Sn1 N12 C11 N11 0.8(3) . . . . ?
Sn1 N12 C121 C122 93.3(9) . . . . ?
Sn1 N12 C121 C126 -26.5(13) . . . . ?
Sn1 N12 C127 C128 47.0(10) . . . . ?
Sn1 N12 C127 C132 -76.7(9) . . . . ?
Sn1 N21 C21 N2 -179.8(3) . . . . ?
Sn1 N21 C21 N22 1.5(3) . . . . ?
Sn1 N21 C211 C212 -39.6(5) . . . . ?
Sn1 N21 C211 C216 83.3(4) . . . . ?
Sn1 N22 C21 N2 179.8(3) . . . . ?
Sn1 N22 C21 N21 -1.5(3) . . . . ?
Sn1 N22 C221 C222 64.2(6) . . . . ?
Sn1 N22 C221 C226 -59.2(7) . . . . ?
Sn1 N22 C227 C228 65.5(7) . . . . ?
Sn1 N22 C227 C232 -63.2(8) . . . . ?
C1 N1 C11 N11 43.2(5) . . . . ?
C1 N1 C11 N12 -134.9(4) . . . . ?
C2 N1 C11 N11 -137.6(4) . . . . ?
C2 N1 C11 N12 44.3(6) . . . . ?
C3 N2 C21 N21 41.7(6) . . . . ?
C3 N2 C21 N22 -139.7(4) . . . . ?
C4 N2 C21 N21 -141.8(4) . . . . ?
C4 N2 C21 N22 36.8(6) . . . . ?
N11 C111 C112 C113 -176.7(3) . . . . ?
N11 C111 C116 C115 175.6(4) . . . . ?
N12 C121 C122 C123 179.3(7) . . . . ?
N12 C121 C126 C125 179.3(7) . . . . ?
N12 C127 C128 C129 -177.0(6) . . . . ?
N12 C127 C132 C131 179.2(7) . . . . ?
N21 C211 C212 C213 -179.1(3) . . . . ?
N21 C211 C216 C215 178.0(3) . . . . ?
N22 C221 C222 C223 -177.2(5) . . . . ?
N22 C221 C226 C225 176.0(5) . . . . ?
N22 C227 C228 C229 175.3(6) . . . . ?
N22 C227 C232 C231 -172.8(7) . . . . ?
C11 N11 C111 C112 90.4(4) . . . . ?
C11 N11 C111 C116 -143.6(4) . . . . ?
C11 N12 C121 C122 -114.6(8) . . . . ?
C11 N12 C121 C126 125.6(7) . . . . ?
C11 N12 C127 C128 -169.1(5) . . . . ?
C11 N12 C127 C132 67.2(10) . . . . ?
C21 N21 C211 C212 113.7(4) . . . . ?
C21 N21 C211 C216 -123.4(4) . . . . ?
C21 N22 C221 C222 -165.4(5) . . . . ?
C21 N22 C221 C226 71.3(6) . . . . ?
C21 N22 C227 C228 -155.0(5) . . . . ?
C21 N22 C227 C232 76.3(8) . . . . ?
C31 N31 C311 C312 79.5(4) . . . . ?
C31 N31 C311 C316 -156.4(3) . . . . ?
C31 N32 C321 C322 116.1(3) . . . . ?
C31 N32 C321 C326 -120.3(3) . . . . ?
C41 N41 C411 C412 -147.1(3) . . . . ?
C41 N41 C411 C416 87.4(4) . . . . ?
C41 N42 C421 C422 -126.2(3) . . . . ?
C41 N42 C421 C426 109.7(4) . . . . ?
C111 N11 C11 Sn1 -151.7(4) . . . . ?
C111 N11 C11 N1 29.2(5) . . . . ?
C111 N11 C11 N12 -152.5(3) . . . . ?
C111 C112 C113 C114 -54.8(5) . . . . ?
C112 C111 C116 C115 -56.9(5) . . . . ?
C112 C113 C114 C115 52.5(5) . . . . ?
C113 C114 C115 C116 -52.3(6) . . . . ?
C114 C115 C116 C111 54.3(6) . . . . ?
C116 C111 C112 C113 57.7(5) . . . . ?
C121 N12 C11 Sn1 -164.5(6) . . . . ?
C121 N12 C11 N1 14.6(7) . . . . ?
C121 N12 C11 N11 -163.7(5) . . . . ?
C121 N12 C127 C128 -121(4) . . . . ?
C121 N12 C127 C132 116(4) . . . . ?
C121 C122 C123 C124 58.7(9) . . . . ?
C122 C121 C126 C125 59.6(12) . . . . ?
C122 C123 C124 C125 -57.6(10) . . . . ?
C123 C124 C125 C126 58.0(11) . . . . ?
C124 C125 C126 C121 -58.1(11) . . . . ?
C126 C121 C122 C123 -60.7(11) . . . . ?
C127 N12 C11 Sn1 -155.1(6) . . . . ?
C127 N12 C11 N1 23.9(7) . . . . ?
C127 N12 C11 N11 -154.3(6) . . . . ?
C127 N12 C121 C122 109(4) . . . . ?
C127 N12 C121 C126 -11(3) . . . . ?
C127 C128 C129 C130 53.7(10) . . . . ?
C128 C127 C132 C131 54.3(10) . . . . ?
C128 C129 C130 C131 -55.6(9) . . . . ?
C129 C130 C131 C132 57.3(9) . . . . ?
C130 C131 C132 C127 -56.6(10) . . . . ?
C132 C127 C128 C129 -53.0(10) . . . . ?
C211 N21 C21 Sn1 -163.0(4) . . . . ?
C211 N21 C21 N2 17.2(5) . . . . ?
C211 N21 C21 N22 -161.5(3) . . . . ?
C211 C212 C213 C214 -57.9(5) . . . . ?
C212 C211 C216 C215 -56.8(4) . . . . ?
C212 C213 C214 C215 56.0(5) . . . . ?
C213 C214 C215 C216 -55.2(5) . . . . ?
C214 C215 C216 C211 56.2(5) . . . . ?
C216 C211 C212 C213 57.6(4) . . . . ?
C221 N22 C21 Sn1 -149.8(4) . . . . ?
C221 N22 C21 N2 29.9(5) . . . . ?
C221 N22 C21 N21 -151.3(4) . . . . ?
C221 N22 C227 C228 -151(2) . . . . ?
C221 N22 C227 C232 80.8(16) . . . . ?
C221 C222 C223 C224 53.2(8) . . . . ?
C222 C221 C226 C225 54.7(8) . . . . ?
C222 C223 C224 C225 -54.5(8) . . . . ?
C223 C224 C225 C226 56.1(9) . . . . ?
C224 C225 C226 C221 -55.5(8) . . . . ?
C226 C221 C222 C223 -53.9(8) . . . . ?
C227 N22 C21 Sn1 -148.4(5) . . . . ?
C227 N22 C21 N2 31.3(7) . . . . ?
C227 N22 C21 N21 -149.9(5) . . . . ?
C227 N22 C221 C222 18.3(14) . . . . ?
C227 N22 C221 C226 -105.1(17) . . . . ?
C227 C228 C229 C230 54.2(10) . . . . ?
C228 C227 C232 C231 58.3(10) . . . . ?
C228 C229 C230 C231 -56.7(11) . . . . ?
C229 C230 C231 C232 57.6(11) . . . . ?
C230 C231 C232 C227 -57.2(10) . . . . ?
C232 C227 C228 C229 -55.5(9) . . . . ?
Sn2 C31 N31 C311 -148.3(3) . . . . ?
Sn2 C31 N32 C321 -161.4(3) . . . . ?
Sn2 C41 N41 C411 -150.6(3) . . . . ?
Sn2 C41 N42 C421 -163.9(4) . . . . ?
Sn2 N31 C311 C312 -53.3(4) . . . . ?
Sn2 N31 C311 C316 70.8(4) . . . . ?
Sn2 N32 C321 C322 -34.2(5) . . . . ?
Sn2 N32 C321 C326 89.4(4) . . . . ?
Sn2 N41 C411 C412 77.4(4) . . . . ?
Sn2 N41 C411 C416 -48.1(5) . . . . ?
Sn2 N42 C421 C422 79.1(4) . . . . ?
Sn2 N42 C421 C426 -45.1(4) . . . . ?
N3 C31 N31 Sn2 176.9(3) . . . . ?
N3 C31 N31 C311 28.6(4) . . . . ?
N3 C31 N32 Sn2 -176.9(3) . . . . ?
N3 C31 N32 C321 21.7(5) . . . . ?
N4 C41 N41 Sn2 177.8(3) . . . . ?
N4 C41 N41 C411 27.2(5) . . . . ?
N4 C41 N42 Sn2 -177.8(3) . . . . ?
N4 C41 N42 C421 18.4(5) . . . . ?
N31 C31 N3 C5 46.8(5) . . . . ?
N31 C31 N3 C6 -135.8(3) . . . . ?
N31 C31 N32 Sn2 3.7(3) . . . . ?
N31 C31 N32 C321 -157.7(3) . . . . ?
N31 C311 C312 C313 176.6(3) . . . . ?
N31 C311 C316 C315 -176.3(3) . . . . ?
N32 C31 N3 C5 -132.5(3) . . . . ?
N32 C31 N3 C6 44.9(5) . . . . ?
N32 C31 N31 Sn2 -3.7(3) . . . . ?
N32 C31 N31 C311 -152.0(3) . . . . ?
N32 C321 C322 C323 179.8(3) . . . . ?
N32 C321 C326 C325 179.8(3) . . . . ?
N41 C41 N4 C7 -128.6(4) . . . . ?
N41 C41 N4 C8 39.0(5) . . . . ?
N41 C41 N42 Sn2 4.0(3) . . . . ?
N41 C41 N42 C421 -159.8(3) . . . . ?
N41 C411 C412 C413 178.7(3) . . . . ?
N41 C411 C416 C415 -179.4(4) . . . . ?
N42 C41 N4 C7 53.4(5) . . . . ?
N42 C41 N4 C8 -139.0(4) . . . . ?
N42 C41 N41 Sn2 -4.0(3) . . . . ?
N42 C41 N41 C411 -154.6(3) . . . . ?
N42 C421 C422 C423 -177.9(3) . . . . ?
N42 C421 C426 C425 177.6(3) . . . . ?
C311 C312 C313 C314 -56.5(4) . . . . ?
C312 C311 C316 C315 -52.3(4) . . . . ?
C312 C313 C314 C315 57.7(4) . . . . ?
C313 C314 C315 C316 -56.0(4) . . . . ?
C314 C315 C316 C311 53.6(4) . . . . ?
C316 C311 C312 C313 53.7(4) . . . . ?
C321 C322 C323 C324 -56.5(4) . . . . ?
C322 C321 C326 C325 -56.5(4) . . . . ?
C322 C323 C324 C325 56.4(4) . . . . ?
C323 C324 C325 C326 -56.2(4) . . . . ?
C324 C325 C326 C321 56.3(4) . . . . ?
C326 C321 C322 C323 56.4(4) . . . . ?
C411 C412 C413 C414 56.0(5) . . . . ?
C412 C411 C416 C415 54.9(5) . . . . ?
C412 C413 C414 C415 -56.4(5) . . . . ?
C413 C414 C415 C416 55.5(5) . . . . ?
C414 C415 C416 C411 -55.4(6) . . . . ?
C416 C411 C412 C413 -55.0(4) . . . . ?
C421 C422 C423 C424 55.6(4) . . . . ?
C422 C421 C426 C425 53.4(4) . . . . ?
C422 C423 C424 C425 -56.8(4) . . . . ?
C423 C424 C425 C426 56.6(4) . . . . ?
C424 C425 C426 C421 -55.2(4) . . . . ?
C426 C421 C422 C423 -53.4(4) . . . . ?
C61 C62 C63 C64 -143(2) . . . . ?
C62 C63 C64 C65 -161(2) . . . . ?
C63 C64 C65 C66 171.3(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
