# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1436337'
_audit_update_record             
;
2015-11-11 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H104 Ge2 N8 S2 Si4'
_chemical_formula_weight         1391.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
Si Si 0.0817 0.0704 '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                   37.184(5)
_cell_length_b                   10.465(5)
_cell_length_c                   26.604(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 131.927(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     7702(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             2952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.940
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20925
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.472
_diffrn_reflns_theta_max         25.329
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7025
_reflns_number_gt                5037
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0903P)²+28.6217P] 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         7025
_refine_ls_number_parameters     411
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1882
_refine_ls_wR_factor_gt          0.1663
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
Ge1 Ge 0.35273(2) 0.18460(5) 0.96552(3) 0.01878(17) Uani 1 1 d . . . . .
S1 S 0.30435(5) 0.32980(12) 0.93711(7) 0.0275(3) Uani 1 1 d . . . . .
Si2 Si 0.40212(6) 0.29306(14) 0.91701(8) 0.0268(4) Uani 1 1 d . . . . .
Si1 Si 0.46117(5) 0.25798(16) 1.06743(8) 0.0313(4) Uani 1 1 d . . . . .
N3 N 0.32865(15) -0.1636(4) 0.9724(2) 0.0208(9) Uani 1 1 d . . . . .
C1 C 0.33940(16) -0.0402(5) 0.9718(2) 0.0188(10) Uani 1 1 d . . . . .
N2 N 0.32831(14) 0.0213(4) 0.9183(2) 0.0192(9) Uani 1 1 d . . . . .
C7 C 0.40370(19) 0.0131(5) 1.1429(3) 0.0245(11) Uani 1 1 d . . . . .
N1 N 0.36266(14) 0.0443(4) 1.0239(2) 0.0186(9) Uani 1 1 d . . . . .
C2 C 0.36117(18) 0.0392(5) 1.0766(3) 0.0217(11) Uani 1 1 d . . . . .
C3 C 0.31730(19) 0.0600(5) 1.0616(3) 0.0269(12) Uani 1 1 d . . . . .
C9 C 0.32368(19) -0.0374(5) 0.8656(3) 0.0236(11) Uani 1 1 d . . . . .
C14 C 0.3638(2) -0.0985(5) 0.8812(3) 0.0276(12) Uani 1 1 d . . . . .
C18 C 0.28408(19) -0.2196(5) 0.9078(3) 0.0250(11) Uani 1 1 d . . . . .
H18 H 0.2667 -0.1472 0.8750 0.030 Uiso 1 1 calc R U . . .
N4 N 0.40837(15) 0.2287(4) 0.9836(2) 0.0247(10) Uani 1 1 d . . . . .
C10 C 0.2793(2) -0.0274(5) 0.7991(3) 0.0273(12) Uani 1 1 d . . . . .
C22 C 0.3825(2) -0.3553(5) 1.0316(3) 0.0354(14) Uani 1 1 d . . . . .
H22A H 0.3581 -0.4231 1.0084 0.053 Uiso 1 1 calc R U . . .
H22B H 0.4109 -0.3843 1.0770 0.053 Uiso 1 1 calc R U . . .
H22C H 0.3921 -0.3349 1.0059 0.053 Uiso 1 1 calc R U . . .
C19 C 0.2921(2) -0.3200(5) 0.8747(3) 0.0337(13) Uani 1 1 d . . . . .
H19A H 0.3190 -0.2938 0.8782 0.051 Uiso 1 1 calc R U . . .
H19B H 0.2627 -0.3287 0.8270 0.051 Uiso 1 1 calc R U . . .
H19C H 0.2998 -0.4022 0.8976 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3616(2) -0.2362(5) 1.0370(3) 0.0268(12) Uani 1 1 d . . . . .
H21 H 0.3897 -0.1785 1.0695 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3578(2) -0.1514(5) 0.8280(3) 0.0390(15) Uani 1 1 d . . . . .
H13 H 0.3843 -0.1926 0.8370 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2755(2) -0.0834(5) 0.7477(3) 0.0365(14) Uani 1 1 d . . . . .
H11 H 0.2457 -0.0783 0.7022 0.044 Uiso 1 1 calc R U . . .
C8 C 0.45029(19) -0.0171(6) 1.1599(3) 0.0311(13) Uani 1 1 d . . . . .
H8A H 0.4444 -0.0233 1.1182 0.047 Uiso 1 1 calc R U . . .
H8B H 0.4630 -0.0986 1.1842 0.047 Uiso 1 1 calc R U . . .
H8C H 0.4738 0.0509 1.1885 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3187(2) 0.0597(5) 1.1153(3) 0.0357(14) Uani 1 1 d . . . . .
H4 H 0.2898 0.0765 1.1065 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4029(2) 0.0120(6) 1.1940(3) 0.0365(14) Uani 1 1 d . . . . .
H6 H 0.4318 -0.0055 1.2390 0.044 Uiso 1 1 calc R U . . .
C29 C 0.3466(2) 0.2366(5) 0.8331(3) 0.0358(14) Uani 1 1 d . . . . .
H29A H 0.3494 0.1449 0.8287 0.054 Uiso 1 1 calc R U . . .
H29B H 0.3424 0.2832 0.7976 0.054 Uiso 1 1 calc R U . . .
H29C H 0.3185 0.2516 0.8286 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2376(2) 0.0429(5) 0.7827(3) 0.0357(14) Uani 1 1 d . . . . .
H16A H 0.2270 -0.0010 0.8035 0.054 Uiso 1 1 calc R U . . .
H16B H 0.2108 0.0454 0.7336 0.054 Uiso 1 1 calc R U . . .
H16C H 0.2475 0.1303 0.8002 0.054 Uiso 1 1 calc R U . . .
C24 C 0.4454(2) 0.2932(5) 1.1193(3) 0.0351(14) Uani 1 1 d . . . . .
H24A H 0.4295 0.3767 1.1064 0.053 Uiso 1 1 calc R U . . .
H24B H 0.4749 0.2943 1.1672 0.053 Uiso 1 1 calc R U . . .
H24C H 0.4234 0.2271 1.1115 0.053 Uiso 1 1 calc R U . . .
C17 C 0.2698(2) 0.0797(5) 0.9908(3) 0.0342(13) Uani 1 1 d . . . . .
H17A H 0.2720 0.1547 0.9710 0.051 Uiso 1 1 calc R U . . .
H17B H 0.2442 0.0930 0.9918 0.051 Uiso 1 1 calc R U . . .
H17C H 0.2623 0.0041 0.9635 0.051 Uiso 1 1 calc R U . . .
C28 C 0.3976(2) 0.4714(5) 0.9125(3) 0.0363(14) Uani 1 1 d . . . . .
H28A H 0.3705 0.4981 0.9084 0.055 Uiso 1 1 calc R U . . .
H28B H 0.3923 0.5014 0.8732 0.055 Uiso 1 1 calc R U . . .
H28C H 0.4277 0.5081 0.9537 0.055 Uiso 1 1 calc R U . . .
C5 C 0.3606(2) 0.0360(6) 1.1805(3) 0.0412(15) Uani 1 1 d . . . . .
H5 H 0.3605 0.0361 1.2162 0.049 Uiso 1 1 calc R U . . .
C20 C 0.2498(2) -0.2719(6) 0.9158(3) 0.0425(15) Uani 1 1 d . . . . .
H20A H 0.2631 -0.3513 0.9420 0.064 Uiso 1 1 calc R U . . .
H20B H 0.2182 -0.2891 0.8711 0.064 Uiso 1 1 calc R U . . .
H20C H 0.2462 -0.2090 0.9394 0.064 Uiso 1 1 calc R U . . .
C15 C 0.4115(2) -0.1049(5) 0.9516(3) 0.0350(14) Uani 1 1 d . . . . .
H15A H 0.4232 -0.0180 0.9690 0.052 Uiso 1 1 calc R U . . .
H15B H 0.4347 -0.1499 0.9518 0.052 Uiso 1 1 calc R U . . .
H15C H 0.4080 -0.1508 0.9802 0.052 Uiso 1 1 calc R U . . .
C25 C 0.5040(2) 0.1210(7) 1.1014(3) 0.0443(16) Uani 1 1 d . . . . .
H25A H 0.4873 0.0412 1.0939 0.066 Uiso 1 1 calc R U . . .
H25B H 0.5312 0.1331 1.1499 0.066 Uiso 1 1 calc R U . . .
H25C H 0.5161 0.1167 1.0780 0.066 Uiso 1 1 calc R U . . .
C12 C 0.3137(3) -0.1452(6) 0.7618(3) 0.0435(17) Uani 1 1 d . . . . .
H12 H 0.3101 -0.1839 0.7264 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4550(2) 0.2419(6) 0.9276(3) 0.0443(16) Uani 1 1 d . . . . .
H27A H 0.4851 0.2666 0.9725 0.067 Uiso 1 1 calc R U . . .
H27B H 0.4534 0.2833 0.8931 0.067 Uiso 1 1 calc R U . . .
H27C H 0.4543 0.1489 0.9226 0.067 Uiso 1 1 calc R U . . .
C23 C 0.3419(2) -0.2691(6) 1.0703(3) 0.0405(15) Uani 1 1 d . . . . .
H23A H 0.3240 -0.1959 1.0670 0.061 Uiso 1 1 calc R U . . .
H23B H 0.3688 -0.2898 1.1180 0.061 Uiso 1 1 calc R U . . .
H23C H 0.3203 -0.3430 1.0475 0.061 Uiso 1 1 calc R U . . .
C26 C 0.4953(2) 0.4038(7) 1.0781(3) 0.0508(18) Uani 1 1 d . . . . .
H26A H 0.5046 0.3938 1.0515 0.076 Uiso 1 1 calc R U . . .
H26B H 0.5243 0.4142 1.1259 0.076 Uiso 1 1 calc R U . . .
H26C H 0.4746 0.4793 1.0624 0.076 Uiso 1 1 calc R U . . .
C31 C 0.4225(8) 0.634(3) 0.2608(7) 0.248(15) Uani 1 1 d . . . . .
C32 C 0.3718(9) 0.387(2) 0.1733(11) 0.183(8) Uani 1 1 d . U . . .
C33 C 0.3540(5) 0.473(3) 0.1927(8) 0.264(15) Uani 1 1 d . . . . .
C35 C 0.4685(4) 0.6868(11) 0.2907(5) 0.122(5) Uani 1 1 d . . . . .
H35A H 0.4724 0.7769 0.2926 0.147 Uiso 1 1 calc R U . . .
H35B H 0.4950 0.6319 0.3088 0.147 Uiso 1 1 calc R U . . .
C36 C 0.4348(10) 0.474(2) 0.2286(9) 0.269(17) Uani 1 1 d . . . . .
C34 C 0.4117(6) 0.5339(16) 0.2271(8) 0.129(5) Uani 1 1 d . U . . .
C37 C 0.3878(7) 0.6199(19) 0.2380(10) 0.061(5) Uani 0.5 1 d . . P . .


_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
Ge1 N4 1.843(4) . ?
Ge1 N2 1.949(4) . ?
Ge1 N1 1.984(4) . ?
Ge1 S1 2.0735(15) . ?
Ge1 C1 2.433(5) . ?
Si2 N4 1.759(4) . ?
Si2 C29 1.854(6) . ?
Si2 C28 1.870(6) . ?
Si2 C27 1.871(6) . ?
Si1 N4 1.753(5) . ?
Si1 C24 1.862(6) . ?
Si1 C25 1.868(6) . ?
Si1 C26 1.880(6) . ?
N3 C1 1.355(6) . ?
N3 C21 1.490(6) . ?
N3 C18 1.495(7) . ?
C1 N2 1.351(6) . ?
C1 N1 1.359(6) . ?
N2 C9 1.432(6) . ?
C7 C6 1.379(7) . ?
C7 C2 1.400(7) . ?
C7 C8 1.503(7) . ?
N1 C2 1.443(6) . ?
C2 C3 1.414(7) . ?
C3 C4 1.394(8) . ?
C3 C17 1.505(8) . ?
C9 C10 1.400(7) . ?
C9 C14 1.408(7) . ?
C14 C13 1.390(8) . ?
C14 C15 1.490(8) . ?
C18 C19 1.524(7) . ?
C18 C20 1.526(7) . ?
C10 C11 1.403(8) . ?
C10 C16 1.496(8) . ?
C22 C21 1.528(7) . ?
C21 C23 1.517(8) . ?
C13 C12 1.391(9) . ?
C11 C12 1.365(9) . ?
C4 C5 1.375(9) . ?
C6 C5 1.382(9) . ?
C31 C37 1.00(2) . ?
C31 C34 1.26(3) . ?
C31 C35 1.43(2) . ?
C32 C33 1.41(3) . ?
C32 C34 1.94(3) . ?
C32 C36 1.97(3) . ?
C33 C34 1.79(2) . ?
C33 C37 1.83(3) . ?
C36 C34 1.042(17) . ?
C34 C37 1.42(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
N4 Ge1 N2 110.24(18) . . ?
N4 Ge1 N1 113.06(17) . . ?
N2 Ge1 N1 67.56(17) . . ?
N4 Ge1 S1 117.44(14) . . ?
N2 Ge1 S1 119.38(13) . . ?
N1 Ge1 S1 119.36(12) . . ?
N4 Ge1 C1 117.97(17) . . ?
N2 Ge1 C1 33.68(16) . . ?
N1 Ge1 C1 33.95(16) . . ?
S1 Ge1 C1 124.53(11) . . ?
N4 Si2 C29 112.5(2) . . ?
N4 Si2 C28 113.1(3) . . ?
C29 Si2 C28 105.1(3) . . ?
N4 Si2 C27 108.8(3) . . ?
C29 Si2 C27 107.6(3) . . ?
C28 Si2 C27 109.6(3) . . ?
N4 Si1 C24 109.7(2) . . ?
N4 Si1 C25 110.5(3) . . ?
C24 Si1 C25 112.6(3) . . ?
N4 Si1 C26 113.7(3) . . ?
C24 Si1 C26 104.1(3) . . ?
C25 Si1 C26 106.2(3) . . ?
C1 N3 C21 118.6(4) . . ?
C1 N3 C18 118.0(4) . . ?
C21 N3 C18 123.4(4) . . ?
N2 C1 N3 125.6(5) . . ?
N2 C1 N1 107.6(4) . . ?
N3 C1 N1 126.9(5) . . ?
N2 C1 Ge1 53.1(2) . . ?
N3 C1 Ge1 176.0(3) . . ?
N1 C1 Ge1 54.6(2) . . ?
C1 N2 C9 125.4(4) . . ?
C1 N2 Ge1 93.2(3) . . ?
C9 N2 Ge1 135.0(3) . . ?
C6 C7 C2 119.5(5) . . ?
C6 C7 C8 118.8(5) . . ?
C2 C7 C8 121.7(5) . . ?
C1 N1 C2 123.8(4) . . ?
C1 N1 Ge1 91.4(3) . . ?
C2 N1 Ge1 132.9(3) . . ?
C7 C2 C3 120.3(5) . . ?
C7 C2 N1 119.2(4) . . ?
C3 C2 N1 120.5(5) . . ?
C4 C3 C2 117.7(5) . . ?
C4 C3 C17 119.5(5) . . ?
C2 C3 C17 122.8(5) . . ?
C10 C9 C14 121.9(5) . . ?
C10 C9 N2 118.3(5) . . ?
C14 C9 N2 119.8(5) . . ?
C13 C14 C9 117.5(5) . . ?
C13 C14 C15 120.6(5) . . ?
C9 C14 C15 121.9(5) . . ?
N3 C18 C19 116.0(4) . . ?
N3 C18 C20 111.6(5) . . ?
C19 C18 C20 109.7(5) . . ?
Si1 N4 Si2 119.8(2) . . ?
Si1 N4 Ge1 118.9(2) . . ?
Si2 N4 Ge1 117.6(2) . . ?
C9 C10 C11 117.8(5) . . ?
C9 C10 C16 121.5(5) . . ?
C11 C10 C16 120.7(5) . . ?
N3 C21 C23 116.5(5) . . ?
N3 C21 C22 112.6(4) . . ?
C23 C21 C22 110.2(5) . . ?
C14 C13 C12 121.5(6) . . ?
C12 C11 C10 121.3(6) . . ?
C5 C4 C3 121.9(5) . . ?
C7 C6 C5 120.9(6) . . ?
C4 C5 C6 119.6(5) . . ?
C11 C12 C13 120.0(5) . . ?
C37 C31 C34 77.1(17) . . ?
C37 C31 C35 166(3) . . ?
C34 C31 C35 114(3) . . ?
C33 C32 C34 62.4(13) . . ?
C33 C32 C36 92.6(15) . . ?
C34 C32 C36 30.9(6) . . ?
C32 C33 C34 73.6(12) . . ?
C32 C33 C37 119.6(14) . . ?
C34 C33 C37 46.2(9) . . ?
C34 C36 C32 73(2) . . ?
C36 C34 C31 128(3) . . ?
C36 C34 C37 169(2) . . ?
C31 C34 C37 43.5(13) . . ?
C36 C34 C33 119(3) . . ?
C31 C34 C33 111(2) . . ?
C37 C34 C33 68.3(15) . . ?
C36 C34 C32 76(2) . . ?
C31 C34 C32 155(2) . . ?
C37 C34 C32 112.1(16) . . ?
C33 C34 C32 44.0(11) . . ?
C31 C37 C34 59.4(18) . . ?
C31 C37 C33 124(2) . . ?
C34 C37 C33 65.5(13) . . ?

_refine_diff_density_max         1.109
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_sn_mb_final
_database_code_depnum_ccdc_archive 'CCDC 1436338'
_audit_update_record             
;
2015-11-11 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_audit_creation_date             2015-04-16
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4975)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H50 Ge N4 Se Si2'
_chemical_formula_sum            'C29 H50 Ge N4 Se Si2'
_chemical_formula_weight         662.46
_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'
Ge Ge 0.1547 1.8001 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.6303(10)
_cell_length_b                   10.2343(5)
_cell_length_c                   18.6276(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.622(3)
_cell_angle_gamma                90
_cell_volume                     3551.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.977
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0696 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.8043.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48583
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.186
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5817
_reflns_number_total             6983
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6983
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.056
_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)+(0.0329P)²+5.7714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0906
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C21(H21), C18(H18)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C5(H5), C14(H14), C12(H12), C13(H13)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C22(H22A,H22B,H22C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C),
 C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C27(H27A,
 H27B,H27C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C)
;
_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
Ge1 Ge 0.77126(2) 0.54925(3) 0.63409(2) 0.02259(9) Uani 1 1 d . . . . .
Se1 Se 0.82967(2) 0.42922(3) 0.71388(2) 0.03295(10) Uani 1 1 d . . . . .
Si1 Si 0.63811(5) 0.37497(12) 0.61614(5) 0.0483(3) Uani 1 1 d . . . . .
Si2 Si 0.62256(6) 0.65616(15) 0.67075(5) 0.0649(4) Uani 1 1 d . . . . .
N2 N 0.79826(11) 0.5677(2) 0.53326(11) 0.0195(5) Uani 1 1 d . . . . .
N1 N 0.80460(13) 0.7275(2) 0.61166(11) 0.0255(5) Uani 1 1 d . . . . .
N3 N 0.84044(12) 0.7765(2) 0.49062(11) 0.0226(5) Uani 1 1 d . . . . .
N4 N 0.67238(12) 0.5329(3) 0.63115(13) 0.0367(7) Uani 1 1 d . . . . .
C1 C 0.81582(14) 0.6941(3) 0.54092(13) 0.0197(5) Uani 1 1 d . . . . .
C2 C 0.78145(14) 0.4960(3) 0.46939(14) 0.0213(6) Uani 1 1 d . . . . .
C21 C 0.87853(15) 0.7229(3) 0.42702(14) 0.0257(6) Uani 1 1 d . . . . .
H21 H 0.8879 0.6287 0.4379 0.031 Uiso 1 1 calc R . . . .
C3 C 0.82801(16) 0.3936(3) 0.45165(15) 0.0277(6) Uani 1 1 d . . . . .
C7 C 0.71837(15) 0.5188(3) 0.42996(14) 0.0261(6) Uani 1 1 d . . . . .
C8 C 0.66779(15) 0.6268(3) 0.44953(16) 0.0327(7) Uani 1 1 d . . . . .
H8A H 0.6551 0.6191 0.5003 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.6242 0.6205 0.4198 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.6910 0.7114 0.4413 0.049 Uiso 1 1 calc GR . . . .
C22 C 0.83699(17) 0.7254(3) 0.35621(15) 0.0328(7) Uani 1 1 d . . . . .
H22A H 0.7875 0.6972 0.3642 0.049 Uiso 1 1 calc GR . . . .
H22B H 0.8598 0.6663 0.3220 0.049 Uiso 1 1 calc GR . . . .
H22C H 0.8369 0.8144 0.3368 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.92978(19) 0.7670(3) 0.65331(15) 0.0383(8) Uani 1 1 d . . . . .
C10 C 0.85717(19) 0.8075(3) 0.64965(14) 0.0355(8) Uani 1 1 d . . . . .
C9 C 0.89329(16) 0.3665(3) 0.49666(17) 0.0353(7) Uani 1 1 d . . . . .
H9A H 0.9252 0.4427 0.4958 0.053 Uiso 1 1 calc GR . . . .
H9B H 0.9185 0.2904 0.4775 0.053 Uiso 1 1 calc GR . . . .
H9C H 0.8789 0.3489 0.5462 0.053 Uiso 1 1 calc GR . . . .
C17 C 0.95585(16) 0.6455(3) 0.61895(17) 0.0380(8) Uani 1 1 d . . . . .
H17A H 0.9276 0.5710 0.6359 0.057 Uiso 1 1 calc GR . . . .
H17B H 1.0065 0.6321 0.6315 0.057 Uiso 1 1 calc GR . . . .
H17C H 0.9506 0.6530 0.5667 0.057 Uiso 1 1 calc GR . . . .
C18 C 0.8261(2) 0.9190(3) 0.50016(16) 0.0356(8) Uani 1 1 d . . . . .
H18 H 0.7947 0.9261 0.5432 0.043 Uiso 1 1 calc R . . . .
C23 C 0.95200(17) 0.7857(4) 0.41672(19) 0.0412(8) Uani 1 1 d . . . . .
H23A H 0.9459 0.8727 0.3955 0.062 Uiso 1 1 calc GR . . . .
H23B H 0.9807 0.7312 0.3847 0.062 Uiso 1 1 calc GR . . . .
H23C H 0.9765 0.7936 0.4633 0.062 Uiso 1 1 calc GR . . . .
C6 C 0.70335(18) 0.4371(3) 0.37195(16) 0.0369(8) Uani 1 1 d . . . . .
H6 H 0.6604 0.4498 0.3448 0.044 Uiso 1 1 calc R . . . .
C15 C 0.8358(3) 0.9254(3) 0.68089(17) 0.0541(11) Uani 1 1 d . . . . .
C4 C 0.81145(19) 0.3173(3) 0.39223(17) 0.0388(8) Uani 1 1 d . . . . .
H4 H 0.8434 0.2497 0.3784 0.047 Uiso 1 1 calc R . . . .
C5 C 0.7498(2) 0.3378(3) 0.35315(18) 0.0435(9) Uani 1 1 d . . . . .
H5 H 0.7389 0.2836 0.3131 0.052 Uiso 1 1 calc R . . . .
C29 C 0.70184(19) 0.2676(4) 0.5686(2) 0.0517(10) Uani 1 1 d . . . . .
H29A H 0.7083 0.2998 0.5195 0.078 Uiso 1 1 calc GR . . . .
H29B H 0.6828 0.1784 0.5670 0.078 Uiso 1 1 calc GR . . . .
H29C H 0.7482 0.2679 0.5940 0.078 Uiso 1 1 calc GR . . . .
C19 C 0.7826(2) 0.9761(3) 0.43744(18) 0.0506(10) Uani 1 1 d . . . . .
H19A H 0.8128 0.9803 0.3947 0.076 Uiso 1 1 calc GR . . . .
H19B H 0.7663 1.0642 0.4499 0.076 Uiso 1 1 calc GR . . . .
H19C H 0.7409 0.9203 0.4276 0.076 Uiso 1 1 calc GR . . . .
C14 C 0.8907(4) 1.0039(4) 0.71429(19) 0.0796(18) Uani 1 1 d . . . . .
H14 H 0.8784 1.0861 0.7344 0.095 Uiso 1 1 calc R . . . .
C20 C 0.8915(3) 1.0036(4) 0.51639(19) 0.0576(12) Uani 1 1 d . . . . .
H20A H 0.9230 0.9584 0.5508 0.086 Uiso 1 1 calc GR . . . .
H20B H 0.8759 1.0869 0.5369 0.086 Uiso 1 1 calc GR . . . .
H20C H 0.9176 1.0200 0.4719 0.086 Uiso 1 1 calc GR . . . .
C12 C 0.9792(2) 0.8481(4) 0.68843(18) 0.0583(12) Uani 1 1 d . . . . .
H12 H 1.0279 0.8212 0.6918 0.070 Uiso 1 1 calc R . . . .
C16 C 0.7607(3) 0.9749(4) 0.6785(2) 0.0762(16) Uani 1 1 d . . . . .
H16A H 0.7316 0.9193 0.6467 0.114 Uiso 1 1 calc GR . . . .
H16B H 0.7603 1.0647 0.6604 0.114 Uiso 1 1 calc GR . . . .
H16C H 0.7407 0.9731 0.7270 0.114 Uiso 1 1 calc GR . . . .
C13 C 0.9602(4) 0.9627(6) 0.7176(2) 0.0840(19) Uani 1 1 d . . . . .
H13 H 0.9954 1.0154 0.7408 0.101 Uiso 1 1 calc R . . . .
C25 C 0.6692(2) 0.7088(5) 0.75459(18) 0.0674(13) Uani 1 1 d . . . . .
H25A H 0.6688 0.6372 0.7895 0.101 Uiso 1 1 calc GR . . . .
H25B H 0.6444 0.7848 0.7747 0.101 Uiso 1 1 calc GR . . . .
H25C H 0.7189 0.7323 0.7438 0.101 Uiso 1 1 calc GR . . . .
C28 C 0.5565(2) 0.3820(5) 0.5572(3) 0.0740(14) Uani 1 1 d . . . . .
H28A H 0.5219 0.4435 0.5775 0.111 Uiso 1 1 calc GR . . . .
H28B H 0.5348 0.2950 0.5541 0.111 Uiso 1 1 calc GR . . . .
H28C H 0.5700 0.4113 0.5092 0.111 Uiso 1 1 calc GR . . . .
C27 C 0.6165(2) 0.2895(6) 0.7018(3) 0.096(2) Uani 1 1 d . . . . .
H27A H 0.6597 0.2848 0.7322 0.144 Uiso 1 1 calc GR . . . .
H27B H 0.5995 0.2008 0.6912 0.144 Uiso 1 1 calc GR . . . .
H27C H 0.5790 0.3378 0.7270 0.144 Uiso 1 1 calc GR . . . .
C24 C 0.6091(3) 0.7949(6) 0.6069(2) 0.093(2) Uani 1 1 d . . . . .
H24A H 0.6550 0.8177 0.5851 0.140 Uiso 1 1 calc GR . . . .
H24B H 0.5904 0.8707 0.6328 0.140 Uiso 1 1 calc GR . . . .
H24C H 0.5748 0.7691 0.5692 0.140 Uiso 1 1 calc GR . . . .
C26 C 0.5308(2) 0.5984(8) 0.6988(3) 0.125(3) Uani 1 1 d . U . . .
H26A H 0.5057 0.5600 0.6574 0.187 Uiso 1 1 calc GR . . . .
H26B H 0.5032 0.6727 0.7169 0.187 Uiso 1 1 calc GR . . . .
H26C H 0.5359 0.5326 0.7367 0.187 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 Se1 2.2061(4) . ?
Ge1 N2 1.959(2) . ?
Ge1 N1 1.973(2) . ?
Ge1 N4 1.850(2) . ?
Ge1 C1 2.435(3) . ?
Si1 N4 1.760(3) . ?
Si1 C29 1.851(4) . ?
Si1 C28 1.867(4) . ?
Si1 C27 1.868(4) . ?
Si2 N4 1.735(3) . ?
Si2 C25 1.858(4) . ?
Si2 C24 1.868(5) . ?
Si2 C26 1.888(5) . ?
N2 C1 1.342(3) . ?
N2 C2 1.430(3) . ?
N1 C1 1.379(3) . ?
N1 C10 1.454(4) . ?
N3 C1 1.345(3) . ?
N3 C21 1.492(3) . ?
N3 C18 1.493(4) . ?
C2 C3 1.403(4) . ?
C2 C7 1.399(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.522(4) . ?
C21 C23 1.526(4) . ?
C3 C9 1.496(4) . ?
C3 C4 1.387(4) . ?
C7 C8 1.500(4) . ?
C7 C6 1.392(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C11 C10 1.416(5) . ?
C11 C17 1.483(5) . ?
C11 C12 1.397(5) . ?
C10 C15 1.399(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.531(4) . ?
C18 C20 1.521(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.382(5) . ?
C15 C14 1.438(7) . ?
C15 C16 1.488(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(5) . ?
C5 H5 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.362(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.341(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
Se1 Ge1 C1 130.52(6) . . ?
N2 Ge1 Se1 124.73(6) . . ?
N2 Ge1 N1 67.87(9) . . ?
N2 Ge1 C1 33.38(9) . . ?
N1 Ge1 Se1 120.22(7) . . ?
N1 Ge1 C1 34.49(9) . . ?
N4 Ge1 Se1 116.96(8) . . ?
N4 Ge1 N2 104.26(10) . . ?
N4 Ge1 N1 113.12(12) . . ?
N4 Ge1 C1 112.39(10) . . ?
N4 Si1 C29 112.83(14) . . ?
N4 Si1 C28 110.46(19) . . ?
N4 Si1 C27 112.1(2) . . ?
C29 Si1 C28 105.3(2) . . ?
C29 Si1 C27 106.0(2) . . ?
C28 Si1 C27 109.8(2) . . ?
N4 Si2 C25 108.72(16) . . ?
N4 Si2 C24 110.53(16) . . ?
N4 Si2 C26 112.4(3) . . ?
C25 Si2 C24 111.9(2) . . ?
C25 Si2 C26 105.9(2) . . ?
C24 Si2 C26 107.4(3) . . ?
C1 N2 Ge1 93.20(16) . . ?
C1 N2 C2 129.4(2) . . ?
C2 N2 Ge1 133.82(17) . . ?
C1 N1 Ge1 91.41(16) . . ?
C1 N1 C10 119.7(2) . . ?
C10 N1 Ge1 129.00(17) . . ?
C1 N3 C21 119.4(2) . . ?
C1 N3 C18 117.8(2) . . ?
C21 N3 C18 122.7(2) . . ?
Si1 N4 Ge1 116.55(15) . . ?
Si2 N4 Ge1 117.32(17) . . ?
Si2 N4 Si1 122.72(15) . . ?
N2 C1 Ge1 53.42(13) . . ?
N2 C1 N1 107.5(2) . . ?
N2 C1 N3 128.0(2) . . ?
N1 C1 Ge1 54.10(13) . . ?
N3 C1 Ge1 178.6(2) . . ?
N3 C1 N1 124.5(2) . . ?
C3 C2 N2 116.7(2) . . ?
C7 C2 N2 121.8(2) . . ?
C7 C2 C3 121.3(3) . . ?
N3 C21 H21 106.1 . . ?
N3 C21 C22 116.1(2) . . ?
N3 C21 C23 112.3(2) . . ?
C22 C21 H21 106.1 . . ?
C22 C21 C23 109.4(2) . . ?
C23 C21 H21 106.1 . . ?
C2 C3 C9 120.5(3) . . ?
C4 C3 C2 118.4(3) . . ?
C4 C3 C9 121.0(3) . . ?
C2 C7 C8 121.4(3) . . ?
C6 C7 C2 117.9(3) . . ?
C6 C7 C8 120.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C11 C17 122.8(3) . . ?
C12 C11 C10 118.2(4) . . ?
C12 C11 C17 118.9(4) . . ?
C11 C10 N1 119.8(3) . . ?
C15 C10 N1 119.6(3) . . ?
C15 C10 C11 120.6(3) . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18 105.9 . . ?
N3 C18 C19 112.1(2) . . ?
N3 C18 C20 115.9(3) . . ?
C19 C18 H18 105.9 . . ?
C20 C18 H18 105.9 . . ?
C20 C18 C19 110.5(3) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C10 C15 C14 117.2(5) . . ?
C10 C15 C16 123.6(4) . . ?
C14 C15 C16 119.2(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.3(5) . . ?
C13 C12 H12 118.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.5(5) . . ?
C12 C13 H13 119.8 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
Ge1 N2 C1 N1 0.5(2) . . . . ?
Ge1 N2 C1 N3 -179.9(2) . . . . ?
Ge1 N2 C2 C3 -90.8(3) . . . . ?
Ge1 N2 C2 C7 83.6(3) . . . . ?
Ge1 N1 C1 N2 -0.5(2) . . . . ?
Ge1 N1 C1 N3 179.9(2) . . . . ?
Ge1 N1 C10 C11 64.5(3) . . . . ?
Ge1 N1 C10 C15 -117.0(3) . . . . ?
Se1 Ge1 N4 Si1 -57.21(15) . . . . ?
Se1 Ge1 N4 Si2 102.57(15) . . . . ?
N2 Ge1 N4 Si1 84.87(15) . . . . ?
N2 Ge1 N4 Si2 -115.35(15) . . . . ?
N2 C2 C3 C9 -2.5(4) . . . . ?
N2 C2 C3 C4 176.6(2) . . . . ?
N2 C2 C7 C8 4.8(4) . . . . ?
N2 C2 C7 C6 -174.6(2) . . . . ?
N1 Ge1 N4 Si1 156.57(12) . . . . ?
N1 Ge1 N4 Si2 -43.65(17) . . . . ?
N1 C10 C15 C14 -176.6(3) . . . . ?
N1 C10 C15 C16 0.8(5) . . . . ?
C1 Ge1 N4 Si1 119.07(14) . . . . ?
C1 Ge1 N4 Si2 -81.15(16) . . . . ?
C1 N2 C2 C3 116.7(3) . . . . ?
C1 N2 C2 C7 -68.9(4) . . . . ?
C1 N1 C10 C11 -55.5(3) . . . . ?
C1 N1 C10 C15 123.1(3) . . . . ?
C1 N3 C21 C22 106.6(3) . . . . ?
C1 N3 C21 C23 -126.4(3) . . . . ?
C1 N3 C18 C19 -120.3(3) . . . . ?
C1 N3 C18 C20 111.6(3) . . . . ?
C2 N2 C1 Ge1 160.5(3) . . . . ?
C2 N2 C1 N1 161.0(2) . . . . ?
C2 N2 C1 N3 -19.4(4) . . . . ?
C2 C3 C4 C5 -2.5(4) . . . . ?
C2 C7 C6 C5 -1.0(4) . . . . ?
C21 N3 C1 N2 -24.7(4) . . . . ?
C21 N3 C1 N1 154.8(2) . . . . ?
C21 N3 C18 C19 57.7(4) . . . . ?
C21 N3 C18 C20 -70.3(3) . . . . ?
C3 C2 C7 C8 178.9(3) . . . . ?
C3 C2 C7 C6 -0.5(4) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C7 C2 C3 C9 -176.9(3) . . . . ?
C7 C2 C3 C4 2.2(4) . . . . ?
C7 C6 C5 C4 0.7(5) . . . . ?
C8 C7 C6 C5 179.6(3) . . . . ?
C11 C10 C15 C14 1.9(4) . . . . ?
C11 C10 C15 C16 179.4(3) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C10 N1 C1 Ge1 137.7(3) . . . . ?
C10 N1 C1 N2 137.2(2) . . . . ?
C10 N1 C1 N3 -42.4(4) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C10 C15 C14 C13 -2.4(5) . . . . ?
C9 C3 C4 C5 176.6(3) . . . . ?
C17 C11 C10 N1 0.8(4) . . . . ?
C17 C11 C10 C15 -177.8(3) . . . . ?
C17 C11 C12 C13 176.6(3) . . . . ?
C18 N3 C1 N2 153.4(3) . . . . ?
C18 N3 C1 N1 -27.1(4) . . . . ?
C18 N3 C21 C22 -71.4(3) . . . . ?
C18 N3 C21 C23 55.5(4) . . . . ?
C15 C14 C13 C12 1.2(6) . . . . ?
C29 Si1 N4 Ge1 -24.6(2) . . . . ?
C29 Si1 N4 Si2 176.81(18) . . . . ?
C12 C11 C10 N1 178.2(3) . . . . ?
C12 C11 C10 C15 -0.4(4) . . . . ?
C16 C15 C14 C13 -179.9(4) . . . . ?
C25 Si2 N4 Ge1 -39.0(2) . . . . ?
C25 Si2 N4 Si1 119.5(2) . . . . ?
C28 Si1 N4 Ge1 -142.2(2) . . . . ?
C28 Si1 N4 Si2 59.2(2) . . . . ?
C27 Si1 N4 Ge1 95.0(2) . . . . ?
C27 Si1 N4 Si2 -63.6(2) . . . . ?
C24 Si2 N4 Ge1 84.2(2) . . . . ?
C24 Si2 N4 Si1 -117.3(2) . . . . ?
C26 Si2 N4 Ge1 -155.9(2) . . . . ?
C26 Si2 N4 Si1 2.6(3) . . . . ?

_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 0.500 0.500 0.000 217.6 55.4 ?
2 0.500 0.000 0.500 217.6 55.4 ?

_shelx_SHELXL_version_number     2014/7
_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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1436339'
_audit_update_record             
;
2015-11-11 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H108 N8 O S8 Si4 Sn2'
_chemical_formula_weight         1587.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   12.328(3)
_cell_length_b                   18.377(4)
_cell_length_c                   18.647(4)
_cell_angle_alpha                106.217(5)
_cell_angle_beta                 107.376(4)
_cell_angle_gamma                94.718(4)
_cell_volume                     3807.8(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.981
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41667
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.173
_diffrn_reflns_theta_max         25.552
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14103
_reflns_number_gt                8844
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0544P)²+1.0945P] 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         14103
_refine_ls_number_parameters     796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1317
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.51660(3) 0.55965(2) 0.26095(2) 0.01810(11) Uani 1 1 d . . . . .
Sn2 Sn -0.01084(3) 1.05405(2) 0.25075(2) 0.02151(11) Uani 1 1 d . . . . .
S1 S 0.55790(12) 0.69863(8) 0.34251(9) 0.0275(3) Uani 1 1 d . . . . .
S2 S 0.63571(14) 0.74161(9) 0.27664(9) 0.0362(4) Uani 1 1 d . . . . .
S3 S 0.51205(15) 0.70023(9) 0.16730(9) 0.0385(4) Uani 1 1 d . . . . .
S4 S 0.51272(12) 0.58375(8) 0.13718(8) 0.0272(3) Uani 1 1 d . . . . .
S5 S 0.00405(13) 1.07955(8) 0.13174(8) 0.0292(3) Uani 1 1 d . . . . .
S6 S 0.02411(16) 1.19811(9) 0.16600(10) 0.0411(4) Uani 1 1 d . . . . .
S7 S 0.13599(14) 1.23072(9) 0.27902(10) 0.0378(4) Uani 1 1 d . . . . .
S8 S 0.03371(13) 1.19249(8) 0.33485(9) 0.0295(4) Uani 1 1 d . . . . .
Si1 Si 0.23714(13) 0.48221(9) 0.19610(10) 0.0265(4) Uani 1 1 d . . . . .
Si2 Si 0.35314(13) 0.56231(9) 0.37131(9) 0.0253(4) Uani 1 1 d . . . . .
Si3 Si -0.19545(14) 1.05647(9) 0.34658(10) 0.0292(4) Uani 1 1 d . . . . .
Si4 Si -0.29276(13) 0.98178(9) 0.16874(10) 0.0285(4) Uani 1 1 d . . . . .
N1 N 0.3627(3) 0.5285(2) 0.2764(3) 0.0207(10) Uani 1 1 d . . . . .
N2 N 0.6867(3) 0.5405(2) 0.3201(2) 0.0177(10) Uani 1 1 d . . . . .
N3 N 0.5622(3) 0.4428(2) 0.2229(2) 0.0176(10) Uani 1 1 d . . . . .
N4 N 0.7496(4) 0.4192(3) 0.2900(3) 0.0231(10) Uani 1 1 d . . . . .
N5 N 0.0322(4) 0.9367(2) 0.2149(2) 0.0206(10) Uani 1 1 d . . . . .
N6 N 0.1520(4) 1.0318(2) 0.3166(2) 0.0229(10) Uani 1 1 d . . . . .
N7 N 0.2115(4) 0.9087(3) 0.2895(3) 0.0230(10) Uani 1 1 d . . . . .
N8 N -0.1732(4) 1.0233(3) 0.2551(3) 0.0266(11) Uani 1 1 d . . . . .
O9 O 0.7884(4) 0.2608(3) -0.0015(2) 0.0448(12) Uani 1 1 d . . . . .
C1 C 0.1870(5) 0.3820(4) 0.1928(4) 0.0440(17) Uani 1 1 d . . . . .
H1A H 0.2294 0.3466 0.1669 0.066 Uiso 1 1 calc R U . . .
H1B H 0.1041 0.3664 0.1628 0.066 Uiso 1 1 calc R U . . .
H1C H 0.2013 0.3806 0.2469 0.066 Uiso 1 1 calc R U . . .
C2 C 0.2520(5) 0.4700(4) 0.0979(3) 0.0418(17) Uani 1 1 d . . . . .
H2A H 0.2721 0.5208 0.0931 0.063 Uiso 1 1 calc R U . . .
H2B H 0.1787 0.4427 0.0563 0.063 Uiso 1 1 calc R U . . .
H2C H 0.3131 0.4402 0.0924 0.063 Uiso 1 1 calc R U . . .
C3 C 0.1180(5) 0.5374(4) 0.2006(4) 0.0391(16) Uani 1 1 d . . . . .
H3A H 0.0997 0.5392 0.2487 0.059 Uiso 1 1 calc R U . . .
H3B H 0.0494 0.5121 0.1539 0.059 Uiso 1 1 calc R U . . .
H3C H 0.1423 0.5900 0.2018 0.059 Uiso 1 1 calc R U . . .
C4 C 0.2987(5) 0.6550(3) 0.3905(4) 0.0329(14) Uani 1 1 d . . . . .
H4A H 0.3502 0.6944 0.3841 0.049 Uiso 1 1 calc R U . . .
H4B H 0.2965 0.6714 0.4447 0.049 Uiso 1 1 calc R U . . .
H4C H 0.2207 0.6479 0.3528 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4966(5) 0.5792(4) 0.4496(3) 0.0327(15) Uani 1 1 d . . . . .
H5A H 0.5328 0.5337 0.4384 0.049 Uiso 1 1 calc R U . . .
H5B H 0.4864 0.5887 0.5014 0.049 Uiso 1 1 calc R U . . .
H5C H 0.5462 0.6240 0.4503 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2554(5) 0.4912(4) 0.3885(4) 0.0433(17) Uani 1 1 d . . . . .
H6A H 0.1780 0.4812 0.3491 0.065 Uiso 1 1 calc R U . . .
H6B H 0.2510 0.5120 0.4418 0.065 Uiso 1 1 calc R U . . .
H6C H 0.2856 0.4431 0.3836 0.065 Uiso 1 1 calc R U . . .
C7 C 0.7951(4) 0.5926(3) 0.3460(3) 0.0200(12) Uani 1 1 d . . . . .
C8 C 0.8507(4) 0.5995(3) 0.2912(3) 0.0216(12) Uani 1 1 d . . . . .
C9 C 0.9533(5) 0.6527(3) 0.3187(3) 0.0295(14) Uani 1 1 d . . . . .
H9 H 0.9912 0.6586 0.2826 0.035 Uiso 1 1 calc R U . . .
C10 C 1.0003(5) 0.6969(3) 0.3975(4) 0.0302(14) Uani 1 1 d . . . . .
H10 H 1.0708 0.7323 0.4152 0.036 Uiso 1 1 calc R U . . .
C11 C 0.9466(4) 0.6903(3) 0.4499(3) 0.0277(14) Uani 1 1 d . . . . .
H11 H 0.9791 0.7220 0.5038 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8432(4) 0.6368(3) 0.4253(3) 0.0210(12) Uani 1 1 d . . . . .
C13 C 0.7902(5) 0.6317(3) 0.4871(3) 0.0300(14) Uani 1 1 d . . . . .
H13A H 0.7456 0.6730 0.4957 0.045 Uiso 1 1 calc R U . . .
H13B H 0.8516 0.6369 0.5368 0.045 Uiso 1 1 calc R U . . .
H13C H 0.7391 0.5816 0.4689 0.045 Uiso 1 1 calc R U . . .
C14 C 0.8034(4) 0.5543(3) 0.2038(3) 0.0291(14) Uani 1 1 d . . . . .
H14A H 0.7325 0.5712 0.1788 0.044 Uiso 1 1 calc R U . . .
H14B H 0.7862 0.4993 0.1969 0.044 Uiso 1 1 calc R U . . .
H14C H 0.8609 0.5631 0.1790 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6697(4) 0.4651(3) 0.2774(3) 0.0198(12) Uani 1 1 d . . . . .
C16 C 0.4982(4) 0.3665(3) 0.1885(3) 0.0204(12) Uani 1 1 d . . . . .
C17 C 0.4615(5) 0.3289(3) 0.2348(3) 0.0234(13) Uani 1 1 d . . . . .
C18 C 0.4895(5) 0.3652(3) 0.3218(3) 0.0297(14) Uani 1 1 d . . . . .
H18A H 0.5734 0.3815 0.3473 0.045 Uiso 1 1 calc R U . . .
H18B H 0.4617 0.3278 0.3439 0.045 Uiso 1 1 calc R U . . .
H18C H 0.4518 0.4101 0.3316 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3956(5) 0.2546(3) 0.1971(4) 0.0301(14) Uani 1 1 d . . . . .
H19 H 0.3706 0.2277 0.2277 0.036 Uiso 1 1 calc R U . . .
C20 C 0.3665(5) 0.2200(3) 0.1172(4) 0.0371(16) Uani 1 1 d . . . . .
H20 H 0.3223 0.1693 0.0930 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4009(5) 0.2583(3) 0.0716(3) 0.0316(14) Uani 1 1 d . . . . .
H21 H 0.3790 0.2341 0.0160 0.038 Uiso 1 1 calc R U . . .
C22 C 0.4673(4) 0.3321(3) 0.1061(3) 0.0221(12) Uani 1 1 d . . . . .
C23 C 0.5028(5) 0.3731(3) 0.0554(3) 0.0287(14) Uani 1 1 d . . . . .
H23A H 0.4803 0.3379 0.0010 0.043 Uiso 1 1 calc R U . . .
H23B H 0.5868 0.3904 0.0764 0.043 Uiso 1 1 calc R U . . .
H23C H 0.4645 0.4178 0.0557 0.043 Uiso 1 1 calc R U . . .
C24 C 0.7512(5) 0.3531(3) 0.2217(3) 0.0266(13) Uani 1 1 d . . . . .
H24 H 0.6936 0.3578 0.1732 0.032 Uiso 1 1 calc R U . . .
C25 C 0.7136(5) 0.2733(3) 0.2255(3) 0.0384(16) Uani 1 1 d . . . . .
H25A H 0.7809 0.2559 0.2549 0.058 Uiso 1 1 calc R U . . .
H25B H 0.6795 0.2369 0.1716 0.058 Uiso 1 1 calc R U . . .
H25C H 0.6562 0.2759 0.2525 0.058 Uiso 1 1 calc R U . . .
C26 C 0.8671(5) 0.3566(4) 0.2076(3) 0.0365(15) Uani 1 1 d . . . . .
H26A H 0.8962 0.4096 0.2122 0.055 Uiso 1 1 calc R U . . .
H26B H 0.8569 0.3224 0.1544 0.055 Uiso 1 1 calc R U . . .
H26C H 0.9226 0.3403 0.2472 0.055 Uiso 1 1 calc R U . . .
C27 C 0.8340(4) 0.4377(3) 0.3715(3) 0.0238(13) Uani 1 1 d . . . . .
H27 H 0.8100 0.4810 0.4059 0.029 Uiso 1 1 calc R U . . .
C28 C 0.8287(5) 0.3717(3) 0.4050(3) 0.0348(15) Uani 1 1 d . . . . .
H28A H 0.7479 0.3516 0.3960 0.052 Uiso 1 1 calc R U . . .
H28B H 0.8717 0.3902 0.4621 0.052 Uiso 1 1 calc R U . . .
H28C H 0.8631 0.3306 0.3787 0.052 Uiso 1 1 calc R U . . .
C29 C 0.9594(4) 0.4664(3) 0.3810(3) 0.0296(14) Uani 1 1 d . . . . .
H29A H 0.9939 0.4225 0.3603 0.044 Uiso 1 1 calc R U . . .
H29B H 1.0034 0.4922 0.4373 0.044 Uiso 1 1 calc R U . . .
H29C H 0.9609 0.5028 0.3515 0.044 Uiso 1 1 calc R U . . .
C30 C 0.1347(5) 0.9563(3) 0.2731(3) 0.0248(13) Uani 1 1 d . . . . .
C31 C 0.2648(5) 1.0800(3) 0.3486(3) 0.0235(12) Uani 1 1 d . . . . .
C32 C 0.3087(5) 1.1223(3) 0.4294(3) 0.0312(14) Uani 1 1 d . . . . .
C33 C 0.4172(5) 1.1687(4) 0.4594(4) 0.0393(16) Uani 1 1 d . . . . .
H33 H 0.4478 1.1973 0.5143 0.047 Uiso 1 1 calc R U . . .
C34 C 0.4810(5) 1.1743(4) 0.4119(4) 0.0421(17) Uani 1 1 d . . . . .
H34 H 0.5550 1.2065 0.4339 0.050 Uiso 1 1 calc R U . . .
C35 C 0.4381(5) 1.1334(3) 0.3323(4) 0.0355(15) Uani 1 1 d . . . . .
H35 H 0.4830 1.1378 0.2997 0.043 Uiso 1 1 calc R U . . .
C36 C 0.3294(5) 1.0854(3) 0.2983(3) 0.0279(14) Uani 1 1 d . . . . .
C37 C 0.2867(5) 1.0476(4) 0.2105(3) 0.0334(15) Uani 1 1 d . . . . .
H37A H 0.2404 1.0800 0.1848 0.050 Uiso 1 1 calc R U . . .
H37B H 0.2390 0.9972 0.1971 0.050 Uiso 1 1 calc R U . . .
H37C H 0.3527 1.0409 0.1918 0.050 Uiso 1 1 calc R U . . .
C38 C 0.2422(5) 1.1183(3) 0.4846(3) 0.0352(15) Uani 1 1 d . . . . .
H38A H 0.2965 1.1262 0.5378 0.053 Uiso 1 1 calc R U . . .
H38B H 0.1924 1.0676 0.4651 0.053 Uiso 1 1 calc R U . . .
H38C H 0.1946 1.1584 0.4867 0.053 Uiso 1 1 calc R U . . .
C39 C 0.2187(5) 0.8440(3) 0.2232(3) 0.0297(14) Uani 1 1 d . . . . .
H39 H 0.1607 0.8472 0.1740 0.036 Uiso 1 1 calc R U . . .
C40 C 0.3354(5) 0.8520(4) 0.2105(4) 0.0508(19) Uani 1 1 d . . . . .
H40A H 0.3609 0.9057 0.2153 0.076 Uiso 1 1 calc R U . . .
H40B H 0.3277 0.8185 0.1575 0.076 Uiso 1 1 calc R U . . .
H40C H 0.3925 0.8371 0.2505 0.076 Uiso 1 1 calc R U . . .
C41 C 0.1856(6) 0.7647(4) 0.2269(4) 0.0494(19) Uani 1 1 d . . . . .
H41A H 0.2479 0.7543 0.2677 0.074 Uiso 1 1 calc R U . . .
H41B H 0.1728 0.7263 0.1753 0.074 Uiso 1 1 calc R U . . .
H41C H 0.1145 0.7619 0.2402 0.074 Uiso 1 1 calc R U . . .
C42 C 0.2835(5) 0.9242(3) 0.3728(3) 0.0331(15) Uani 1 1 d . . . . .
H42 H 0.2674 0.9736 0.4036 0.040 Uiso 1 1 calc R U . . .
C43 C 0.4132(6) 0.9365(5) 0.3889(4) 0.080(3) Uani 1 1 d . . . . .
H43A H 0.4356 0.8871 0.3680 0.119 Uiso 1 1 calc R U . . .
H43B H 0.4539 0.9578 0.4462 0.119 Uiso 1 1 calc R U . . .
H43C H 0.4335 0.9725 0.3629 0.119 Uiso 1 1 calc R U . . .
C44 C 0.2500(7) 0.8630(4) 0.4075(4) 0.059(2) Uani 1 1 d . . . . .
H44A H 0.1661 0.8542 0.3958 0.088 Uiso 1 1 calc R U . . .
H44B H 0.2890 0.8809 0.4651 0.088 Uiso 1 1 calc R U . . .
H44C H 0.2733 0.8148 0.3839 0.088 Uiso 1 1 calc R U . . .
C45 C -0.0349(4) 0.8603(3) 0.1759(3) 0.0227(12) Uani 1 1 d . . . . .
C46 C -0.0834(5) 0.8224(3) 0.2176(3) 0.0248(13) Uani 1 1 d . . . . .
C47 C -0.0715(5) 0.8589(3) 0.3027(3) 0.0321(14) Uani 1 1 d . . . . .
H47A H -0.1360 0.8861 0.3057 0.048 Uiso 1 1 calc R U . . .
H47B H 0.0016 0.8956 0.3299 0.048 Uiso 1 1 calc R U . . .
H47C H -0.0725 0.8190 0.3281 0.048 Uiso 1 1 calc R U . . .
C48 C -0.1499(5) 0.7491(3) 0.1762(4) 0.0299(14) Uani 1 1 d . . . . .
H48 H -0.1833 0.7224 0.2036 0.036 Uiso 1 1 calc R U . . .
C49 C -0.1686(5) 0.7143(3) 0.0970(4) 0.0335(15) Uani 1 1 d . . . . .
H49 H -0.2136 0.6641 0.0702 0.040 Uiso 1 1 calc R U . . .
C50 C -0.1214(5) 0.7533(3) 0.0571(3) 0.0318(15) Uani 1 1 d . . . . .
H50 H -0.1357 0.7296 0.0021 0.038 Uiso 1 1 calc R U . . .
C51 C -0.0535(4) 0.8264(3) 0.0948(3) 0.0248(13) Uani 1 1 d . . . . .
C52 C -0.0022(5) 0.8660(3) 0.0490(3) 0.0331(15) Uani 1 1 d . . . . .
H52A H 0.0576 0.8393 0.0348 0.050 Uiso 1 1 calc R U . . .
H52B H 0.0320 0.9195 0.0816 0.050 Uiso 1 1 calc R U . . .
H52C H -0.0629 0.8651 0.0006 0.050 Uiso 1 1 calc R U . . .
C53 C -0.3171(5) 0.9910(4) 0.3511(4) 0.0412(16) Uani 1 1 d . . . . .
H53A H -0.3887 0.9895 0.3094 0.062 Uiso 1 1 calc R U . . .
H53B H -0.3267 1.0105 0.4030 0.062 Uiso 1 1 calc R U . . .
H53C H -0.2992 0.9390 0.3433 0.062 Uiso 1 1 calc R U . . .
C54 C -0.0640(5) 1.0607(4) 0.4295(3) 0.0402(16) Uani 1 1 d . . . . .
H54A H -0.0442 1.0092 0.4224 0.060 Uiso 1 1 calc R U . . .
H54B H -0.0787 1.0788 0.4798 0.060 Uiso 1 1 calc R U . . .
H54C H 0.0002 1.0963 0.4301 0.060 Uiso 1 1 calc R U . . .
C55 C -0.2331(5) 1.1550(3) 0.3683(3) 0.0327(14) Uani 1 1 d . . . . .
H55A H -0.1677 1.1926 0.3736 0.049 Uiso 1 1 calc R U . . .
H55B H -0.2505 1.1681 0.4179 0.049 Uiso 1 1 calc R U . . .
H55C H -0.3008 1.1559 0.3248 0.049 Uiso 1 1 calc R U . . .
C56 C -0.3622(5) 0.8849(3) 0.1616(4) 0.0414(16) Uani 1 1 d . . . . .
H56A H -0.3058 0.8503 0.1624 0.062 Uiso 1 1 calc R U . . .
H56B H -0.4277 0.8641 0.1120 0.062 Uiso 1 1 calc R U . . .
H56C H -0.3895 0.8894 0.2066 0.062 Uiso 1 1 calc R U . . .
C57 C -0.4048(5) 1.0444(4) 0.1629(4) 0.0405(16) Uani 1 1 d . . . . .
H57A H -0.4351 1.0479 0.2065 0.061 Uiso 1 1 calc R U . . .
H57B H -0.4680 1.0221 0.1122 0.061 Uiso 1 1 calc R U . . .
H57C H -0.3702 1.0960 0.1670 0.061 Uiso 1 1 calc R U . . .
C58 C -0.2589(5) 0.9646(3) 0.0755(3) 0.0362(15) Uani 1 1 d . . . . .
H58A H -0.2335 1.0141 0.0700 0.054 Uiso 1 1 calc R U . . .
H58B H -0.3281 0.9365 0.0303 0.054 Uiso 1 1 calc R U . . .
H58C H -0.1972 0.9341 0.0771 0.054 Uiso 1 1 calc R U . . .
C59 C 0.6945(6) 0.1474(4) 0.0056(4) 0.058(2) Uani 1 1 d . . . . .
H59A H 0.7057 0.1152 -0.0423 0.086 Uiso 1 1 calc R U . . .
H59B H 0.6236 0.1246 0.0106 0.086 Uiso 1 1 calc R U . . .
H59C H 0.7606 0.1508 0.0521 0.086 Uiso 1 1 calc R U . . .
C60 C 0.6846(6) 0.2270(4) 0.0000(4) 0.0478(18) Uani 1 1 d . . . . .
H60 H 0.6182 0.2502 -0.0022 0.057 Uiso 1 1 calc R U . . .
C61 C 0.7879(6) 0.3361(4) -0.0073(4) 0.052(2) Uani 1 1 d . . . . .
H61 H 0.7223 0.3605 -0.0147 0.062 Uiso 1 1 calc R U . . .
C62 C 0.9041(6) 0.3706(5) 0.0000(4) 0.060(2) Uani 1 1 d . . . . .
H62A H 0.9579 0.3771 0.0530 0.089 Uiso 1 1 calc R U . . .
H62B H 0.9020 0.4210 -0.0082 0.089 Uiso 1 1 calc R U . . .
H62C H 0.9300 0.3368 -0.0401 0.089 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 2.062(4) . ?
Sn1 N2 2.167(4) . ?
Sn1 N3 2.239(4) . ?
Sn1 S4 2.4564(15) . ?
Sn1 S1 2.4999(16) . ?
Sn2 N8 2.067(4) . ?
Sn2 N6 2.156(4) . ?
Sn2 N5 2.230(4) . ?
Sn2 S5 2.4472(16) . ?
Sn2 S8 2.5021(16) . ?
Sn2 C30 2.669(6) . ?
S1 S2 2.043(2) . ?
S2 S3 2.036(2) . ?
S3 S4 2.057(2) . ?
S5 S6 2.063(2) . ?
S6 S7 2.031(2) . ?
S7 S8 2.053(2) . ?
Si1 N1 1.746(4) . ?
Si1 C2 1.847(6) . ?
Si1 C3 1.861(6) . ?
Si1 C1 1.872(6) . ?
Si2 N1 1.748(5) . ?
Si2 C6 1.862(6) . ?
Si2 C4 1.863(6) . ?
Si2 C5 1.863(5) . ?
Si3 N8 1.755(5) . ?
Si3 C54 1.854(6) . ?
Si3 C55 1.870(6) . ?
Si3 C53 1.881(6) . ?
Si4 N8 1.749(5) . ?
Si4 C58 1.855(6) . ?
Si4 C56 1.862(6) . ?
Si4 C57 1.867(6) . ?
N2 C15 1.353(6) . ?
N2 C7 1.443(6) . ?
N3 C15 1.353(6) . ?
N3 C16 1.420(6) . ?
N4 C15 1.359(6) . ?
N4 C27 1.489(6) . ?
N4 C24 1.501(7) . ?
N5 C30 1.339(6) . ?
N5 C45 1.437(6) . ?
N6 C30 1.360(7) . ?
N6 C31 1.442(6) . ?
N7 C30 1.366(7) . ?
N7 C42 1.473(7) . ?
N7 C39 1.488(7) . ?
O9 C60 1.386(8) . ?
O9 C61 1.418(8) . ?
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 . ?
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 C12 1.387(7) . ?
C7 C8 1.415(7) . ?
C8 C9 1.396(7) . ?
C8 C14 1.510(7) . ?
C9 C10 1.379(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.360(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.412(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.504(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.395(7) . ?
C16 C22 1.404(7) . ?
C17 C19 1.400(7) . ?
C17 C18 1.491(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.366(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.496(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.527(7) . ?
C24 C25 1.529(8) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.517(7) . ?
C27 C29 1.532(7) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.399(7) . ?
C31 C36 1.417(7) . ?
C32 C33 1.389(8) . ?
C32 C38 1.508(8) . ?
C33 C34 1.367(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.401(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.494(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.508(8) . ?
C39 C40 1.528(8) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.520(9) . ?
C42 C44 1.532(8) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.400(7) . ?
C45 C51 1.405(7) . ?
C46 C48 1.394(7) . ?
C46 C47 1.496(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.374(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.376(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.501(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.507(9) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 0.9500 . ?
C61 C62 1.470(9) . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N2 128.29(16) . . ?
N1 Sn1 N3 99.25(16) . . ?
N2 Sn1 N3 60.48(15) . . ?
N1 Sn1 S4 119.17(12) . . ?
N2 Sn1 S4 109.53(11) . . ?
N3 Sn1 S4 92.99(11) . . ?
N1 Sn1 S1 97.95(12) . . ?
N2 Sn1 S1 93.58(12) . . ?
N3 Sn1 S1 154.05(11) . . ?
S4 Sn1 S1 95.43(5) . . ?
N8 Sn2 N6 128.49(17) . . ?
N8 Sn2 N5 98.70(17) . . ?
N6 Sn2 N5 60.50(15) . . ?
N8 Sn2 S5 118.59(13) . . ?
N6 Sn2 S5 109.61(12) . . ?
N5 Sn2 S5 92.92(11) . . ?
N8 Sn2 S8 99.47(13) . . ?
N6 Sn2 S8 92.63(12) . . ?
N5 Sn2 S8 153.11(11) . . ?
S5 Sn2 S8 95.60(5) . . ?
N8 Sn2 C30 116.27(17) . . ?
N6 Sn2 C30 30.45(16) . . ?
N5 Sn2 C30 30.06(15) . . ?
S5 Sn2 C30 103.13(12) . . ?
S8 Sn2 C30 123.07(13) . . ?
S2 S1 Sn1 97.82(7) . . ?
S3 S2 S1 101.28(9) . . ?
S2 S3 S4 102.46(9) . . ?
S3 S4 Sn1 101.10(7) . . ?
S6 S5 Sn2 101.44(7) . . ?
S7 S6 S5 102.77(9) . . ?
S6 S7 S8 100.78(10) . . ?
S7 S8 Sn2 96.30(7) . . ?
N1 Si1 C2 114.5(2) . . ?
N1 Si1 C3 110.5(3) . . ?
C2 Si1 C3 106.5(3) . . ?
N1 Si1 C1 112.5(2) . . ?
C2 Si1 C1 104.3(3) . . ?
C3 Si1 C1 108.2(3) . . ?
N1 Si2 C6 111.3(3) . . ?
N1 Si2 C4 113.2(2) . . ?
C6 Si2 C4 107.3(3) . . ?
N1 Si2 C5 111.5(2) . . ?
C6 Si2 C5 106.5(3) . . ?
C4 Si2 C5 106.6(3) . . ?
N8 Si3 C54 110.9(3) . . ?
N8 Si3 C55 113.8(2) . . ?
C54 Si3 C55 106.7(3) . . ?
N8 Si3 C53 111.3(3) . . ?
C54 Si3 C53 107.6(3) . . ?
C55 Si3 C53 106.2(3) . . ?
N8 Si4 C58 114.3(2) . . ?
N8 Si4 C56 112.9(3) . . ?
C58 Si4 C56 103.8(3) . . ?
N8 Si4 C57 111.0(3) . . ?
C58 Si4 C57 106.5(3) . . ?
C56 Si4 C57 107.9(3) . . ?
Si1 N1 Si2 119.0(2) . . ?
Si1 N1 Sn1 121.9(2) . . ?
Si2 N1 Sn1 118.4(2) . . ?
C15 N2 C7 123.5(4) . . ?
C15 N2 Sn1 96.2(3) . . ?
C7 N2 Sn1 127.0(3) . . ?
C15 N3 C16 126.0(4) . . ?
C15 N3 Sn1 93.0(3) . . ?
C16 N3 Sn1 134.5(3) . . ?
C15 N4 C27 118.2(4) . . ?
C15 N4 C24 119.3(4) . . ?
C27 N4 C24 122.5(4) . . ?
C30 N5 C45 125.9(4) . . ?
C30 N5 Sn2 93.5(3) . . ?
C45 N5 Sn2 134.4(3) . . ?
C30 N6 C31 121.6(4) . . ?
C30 N6 Sn2 96.1(3) . . ?
C31 N6 Sn2 129.0(3) . . ?
C30 N7 C42 118.0(5) . . ?
C30 N7 C39 119.1(4) . . ?
C42 N7 C39 123.0(4) . . ?
Si4 N8 Si3 119.1(3) . . ?
Si4 N8 Sn2 121.5(2) . . ?
Si3 N8 Sn2 118.2(2) . . ?
C60 O9 C61 113.3(5) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 120.5(5) . . ?
C12 C7 N2 118.9(5) . . ?
C8 C7 N2 120.6(5) . . ?
C9 C8 C7 118.3(5) . . ?
C9 C8 C14 117.8(5) . . ?
C7 C8 C14 123.8(5) . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.7(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 118.9(5) . . ?
C7 C12 C13 123.4(5) . . ?
C11 C12 C13 117.7(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 N2 110.2(4) . . ?
N3 C15 N4 125.9(5) . . ?
N2 C15 N4 123.9(5) . . ?
C17 C16 C22 121.3(5) . . ?
C17 C16 N3 120.5(5) . . ?
C22 C16 N3 118.1(5) . . ?
C16 C17 C19 118.0(5) . . ?
C16 C17 C18 122.3(5) . . ?
C19 C17 C18 119.7(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C17 121.3(5) . . ?
C20 C19 H19 119.3 . . ?
C17 C19 H19 119.3 . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 120.8(5) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C16 118.3(5) . . ?
C21 C22 C23 120.0(5) . . ?
C16 C22 C23 121.7(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C26 113.3(5) . . ?
N4 C24 C25 114.8(5) . . ?
C26 C24 C25 109.5(5) . . ?
N4 C24 H24 106.2 . . ?
C26 C24 H24 106.2 . . ?
C25 C24 H24 106.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 C28 112.6(4) . . ?
N4 C27 C29 115.2(4) . . ?
C28 C27 C29 109.9(4) . . ?
N4 C27 H27 106.2 . . ?
C28 C27 H27 106.2 . . ?
C29 C27 H27 106.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 N6 109.9(5) . . ?
N5 C30 N7 126.6(5) . . ?
N6 C30 N7 123.5(5) . . ?
N5 C30 Sn2 56.5(3) . . ?
N6 C30 Sn2 53.4(3) . . ?
N7 C30 Sn2 176.4(4) . . ?
C32 C31 C36 120.4(5) . . ?
C32 C31 N6 119.3(5) . . ?
C36 C31 N6 120.3(5) . . ?
C33 C32 C31 118.7(5) . . ?
C33 C32 C38 119.3(5) . . ?
C31 C32 C38 121.9(5) . . ?
C34 C33 C32 121.6(6) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 120.0(6) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 121.3(6) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 117.9(5) . . ?
C35 C36 C37 117.3(5) . . ?
C31 C36 C37 124.6(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N7 C39 C41 115.0(5) . . ?
N7 C39 C40 113.2(5) . . ?
C41 C39 C40 110.3(5) . . ?
N7 C39 H39 105.8 . . ?
C41 C39 H39 105.8 . . ?
C40 C39 H39 105.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N7 C42 C43 115.2(5) . . ?
N7 C42 C44 112.6(5) . . ?
C43 C42 C44 109.7(6) . . ?
N7 C42 H42 106.2 . . ?
C43 C42 H42 106.2 . . ?
C44 C42 H42 106.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C51 121.4(5) . . ?
C46 C45 N5 120.4(5) . . ?
C51 C45 N5 118.2(5) . . ?
C48 C46 C45 117.8(5) . . ?
C48 C46 C47 119.4(5) . . ?
C45 C46 C47 122.7(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C46 121.9(5) . . ?
C49 C48 H48 119.0 . . ?
C46 C48 H48 119.0 . . ?
C48 C49 C50 119.1(5) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C49 C50 C51 122.0(5) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C45 117.7(5) . . ?
C50 C51 C52 120.1(5) . . ?
C45 C51 C52 122.3(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si3 C53 H53A 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si3 C54 H54A 109.5 . . ?
Si3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si3 C55 H55A 109.5 . . ?
Si3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si4 C56 H56A 109.5 . . ?
Si4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si4 C57 H57A 109.5 . . ?
Si4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si4 C58 H58A 109.5 . . ?
Si4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O9 C60 C59 108.9(6) . . ?
O9 C60 H60 125.6 . . ?
C59 C60 H60 125.6 . . ?
O9 C61 C62 109.8(6) . . ?
O9 C61 H61 125.1 . . ?
C62 C61 H61 125.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

_refine_diff_density_max         1.026
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1436340'
_audit_update_record             
;
2015-11-11 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H100 N8 Se2 Si4 Sn2'
_chemical_formula_weight         1417.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   13.142(5)
_cell_length_b                   14.843(5)
_cell_length_c                   18.533(5)
_cell_angle_alpha                96.409(5)
_cell_angle_beta                 91.916(5)
_cell_angle_gamma                110.364(5)
_cell_volume                     3357.9(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.940
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38212
_diffrn_reflns_av_unetI/netI     0.2200
_diffrn_reflns_av_R_equivalents  0.1469
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.109
_diffrn_reflns_theta_max         25.801
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12769
_reflns_number_gt                5897
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1298P)²] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0051(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12769
_refine_ls_number_parameters     696
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1980
_refine_ls_R_factor_gt           0.0908
_refine_ls_wR_factor_ref         0.2649
_refine_ls_wR_factor_gt          0.2035
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_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 0.62027(7) 0.41683(7) 0.25475(5) 0.0185(3) Uani 1 1 d . . . . .
Sn2 Sn 0.43918(7) 0.16958(7) 0.25352(5) 0.0176(3) Uani 1 1 d . . . . .
Se1 Se 0.53932(11) 0.31021(10) 0.35352(7) 0.0217(4) Uani 1 1 d . . . . .
Se2 Se 0.51845(10) 0.27649(10) 0.15499(7) 0.0211(4) Uani 1 1 d . . . . .
Si1 Si 0.5218(3) 0.5637(3) 0.3508(2) 0.0272(10) Uani 1 1 d . . . . .
Si3 Si 0.5627(3) 0.0578(3) 0.3488(2) 0.0254(10) Uani 1 1 d . . . . .
Si2 Si 0.5240(3) 0.5720(3) 0.1884(2) 0.0290(10) Uani 1 1 d . . . . .
Si4 Si 0.5238(3) -0.0064(3) 0.1864(2) 0.0283(10) Uani 1 1 d . . . . .
N4 N 0.2819(8) 0.1098(8) 0.1858(6) 0.018(3) Uani 1 1 d . . . . .
N3 N 0.9496(8) 0.5194(8) 0.2392(5) 0.018(3) Uani 1 1 d . . . . .
N5 N 0.2804(8) 0.1097(8) 0.3063(6) 0.019(3) Uani 1 1 d . . . . .
N2 N 0.7914(9) 0.4907(8) 0.3088(5) 0.019(3) Uani 1 1 d . . . . .
C5 C 0.9428(12) 0.6854(14) 0.4981(9) 0.042(5) Uani 1 1 d . . . . .
H5 H 0.9763 0.7275 0.5400 0.050 Uiso 1 1 calc R U . . .
N1 N 0.7633(8) 0.4546(8) 0.1875(6) 0.019(3) Uani 1 1 d . . . . .
C46 C 0.5464(13) -0.0705(11) 0.3569(9) 0.043(4) Uani 1 1 d . . . . .
H46A H 0.4739 -0.1122 0.3391 0.065 Uiso 1 1 calc R U . . .
H46B H 0.5589 -0.0771 0.4070 0.065 Uiso 1 1 calc R U . . .
H46C H 0.5980 -0.0884 0.3287 0.065 Uiso 1 1 calc R U . . .
C1 C 0.8362(10) 0.4894(9) 0.2447(7) 0.017(3) Uani 1 1 d . . . . .
C76 C -0.0166(12) 0.0094(13) 0.3395(8) 0.048(5) Uani 1 1 d . . . . .
H76A H -0.0845 -0.0262 0.3116 0.072 Uiso 1 1 calc R U . . .
H76B H -0.0303 0.0374 0.3856 0.072 Uiso 1 1 calc R U . . .
H76C H 0.0217 -0.0337 0.3472 0.072 Uiso 1 1 calc R U . . .
C8 C 0.8229(12) 0.4137(12) 0.4390(9) 0.045(5) Uani 1 1 d . . . . .
H8A H 0.8478 0.4019 0.4851 0.068 Uiso 1 1 calc R U . . .
H8B H 0.8523 0.3838 0.4005 0.068 Uiso 1 1 calc R U . . .
H8C H 0.7448 0.3867 0.4332 0.068 Uiso 1 1 calc R U . . .
C30 C 0.2725(12) 0.2270(11) 0.4408(8) 0.037(4) Uani 1 1 d . . . . .
H30A H 0.2597 0.2521 0.4883 0.055 Uiso 1 1 calc R U . . .
H30B H 0.2300 0.2428 0.4045 0.055 Uiso 1 1 calc R U . . .
H30C H 0.3483 0.2553 0.4331 0.055 Uiso 1 1 calc R U . . .
C32 C 0.2542(9) 0.1489(10) 0.1249(7) 0.020(3) Uani 1 1 d . . . . .
C48 C 0.7103(10) 0.1357(11) 0.3615(8) 0.036(4) Uani 1 1 d . . . . .
H48A H 0.7525 0.1012 0.3381 0.054 Uiso 1 1 calc R U . . .
H48B H 0.7328 0.1515 0.4126 0.054 Uiso 1 1 calc R U . . .
H48C H 0.7213 0.1942 0.3404 0.054 Uiso 1 1 calc R U . . .
C6 C 0.9102(13) 0.5874(15) 0.4970(10) 0.052(5) Uani 1 1 d . . . . .
H6 H 0.9220 0.5635 0.5396 0.062 Uiso 1 1 calc R U . . .
C2 C 0.8428(10) 0.5570(11) 0.3719(7) 0.025(3) Uani 1 1 d . . . . .
N9 N 0.1068(8) 0.0596(9) 0.2371(6) 0.026(3) Uani 1 1 d . . . . .
C24 C 0.2440(11) 0.0635(10) 0.3695(7) 0.025(3) Uani 1 1 d . . . . .
C23 C 0.2209(10) 0.0913(10) 0.2425(7) 0.023(3) Uani 1 1 d . . . . .
N7 N 0.5565(8) 0.5260(8) 0.2643(6) 0.022(3) Uani 1 1 d . . . . .
C75 C -0.0143(12) 0.1481(12) 0.2732(9) 0.043(4) Uani 1 1 d . . . . .
H75A H -0.0841 0.1053 0.2513 0.064 Uiso 1 1 calc R U . . .
H75B H 0.0245 0.1873 0.2381 0.064 Uiso 1 1 calc R U . . .
H75C H -0.0241 0.1891 0.3142 0.064 Uiso 1 1 calc R U . . .
C3 C 0.8727(11) 0.6590(12) 0.3700(9) 0.036(4) Uani 1 1 d . . . . .
C73 C 0.3759(10) 0.4971(11) 0.3639(8) 0.035(4) Uani 1 1 d . . . . .
H73A H 0.3308 0.5037 0.3244 0.052 Uiso 1 1 calc R U . . .
H73B H 0.3574 0.5235 0.4091 0.052 Uiso 1 1 calc R U . . .
H73C H 0.3643 0.4297 0.3649 0.052 Uiso 1 1 calc R U . . .
C4 C 0.9238(12) 0.7206(13) 0.4326(9) 0.045(5) Uani 1 1 d . . . . .
H4 H 0.9465 0.7872 0.4318 0.054 Uiso 1 1 calc R U . . .
C79 C 0.4968(11) 0.0942(10) 0.4282(7) 0.028(4) Uani 1 1 d . . . . .
H79A H 0.4815 0.1513 0.4206 0.043 Uiso 1 1 calc R U . . .
H79B H 0.5447 0.1076 0.4714 0.043 Uiso 1 1 calc R U . . .
H79C H 0.4300 0.0426 0.4336 0.043 Uiso 1 1 calc R U . . .
C45 C 0.6043(10) 0.5526(10) 0.4294(7) 0.027(3) Uani 1 1 d . . . . .
H45A H 0.5951 0.4857 0.4303 0.040 Uiso 1 1 calc R U . . .
H45B H 0.5811 0.5771 0.4736 0.040 Uiso 1 1 calc R U . . .
H45C H 0.6796 0.5893 0.4253 0.040 Uiso 1 1 calc R U . . .
C69 C 0.7764(10) 0.3950(10) 0.1242(8) 0.021(3) Uani 1 1 d . . . . .
C77 C 1.0778(10) 0.4383(11) 0.2704(8) 0.033(4) Uani 1 1 d . . . . .
H77A H 1.0245 0.3783 0.2478 0.049 Uiso 1 1 calc R U . . .
H77B H 1.1157 0.4267 0.3114 0.049 Uiso 1 1 calc R U . . .
H77C H 1.1289 0.4656 0.2358 0.049 Uiso 1 1 calc R U . . .
C67 C 0.0508(11) -0.0009(11) 0.1689(8) 0.030(4) Uani 1 1 d . . . . .
H67 H 0.1068 -0.0152 0.1412 0.036 Uiso 1 1 calc R U . . .
C20 C 0.9923(11) 0.5560(11) 0.1689(7) 0.028(3) Uani 1 1 d . . . . .
H20 H 0.9288 0.5591 0.1414 0.033 Uiso 1 1 calc R U . . .
C17 C 1.0216(10) 0.5085(10) 0.2956(7) 0.023(3) Uani 1 1 d . . . . .
H17 H 0.9734 0.4771 0.3317 0.028 Uiso 1 1 calc R U . . .
C22 C 1.0726(12) 0.6617(12) 0.1823(8) 0.042(4) Uani 1 1 d . . . . .
H22A H 1.1434 0.6626 0.1978 0.063 Uiso 1 1 calc R U . . .
H22B H 1.0478 0.6978 0.2195 0.063 Uiso 1 1 calc R U . . .
H22C H 1.0765 0.6904 0.1381 0.063 Uiso 1 1 calc R U . . .
C72 C -0.0064(11) 0.0458(12) 0.1188(8) 0.037(4) Uani 1 1 d . . . . .
H72A H -0.0769 0.0392 0.1351 0.055 Uiso 1 1 calc R U . . .
H72B H -0.0144 0.0140 0.0698 0.055 Uiso 1 1 calc R U . . .
H72C H 0.0364 0.1133 0.1202 0.055 Uiso 1 1 calc R U . . .
C49 C 0.6590(11) -0.0205(11) 0.1889(9) 0.038(4) Uani 1 1 d . . . . .
H49A H 0.7154 0.0423 0.1940 0.058 Uiso 1 1 calc R U . . .
H49B H 0.6649 -0.0579 0.1446 0.058 Uiso 1 1 calc R U . . .
H49C H 0.6666 -0.0531 0.2296 0.058 Uiso 1 1 calc R U . . .
C35 C 0.2139(12) 0.2333(12) 0.0070(9) 0.036(4) Uani 1 1 d . . . . .
H35 H 0.2011 0.2616 -0.0330 0.043 Uiso 1 1 calc R U . . .
C11 C 0.7895(10) 0.3068(10) 0.1348(7) 0.019(3) Uani 1 1 d . . . . .
C70 C 0.7900(12) 0.2707(11) 0.2073(8) 0.038(4) Uani 1 1 d . . . . .
H70A H 0.7166 0.2438 0.2207 0.057 Uiso 1 1 calc R U . . .
H70B H 0.8313 0.3236 0.2435 0.057 Uiso 1 1 calc R U . . .
H70C H 0.8223 0.2216 0.2041 0.057 Uiso 1 1 calc R U . . .
C34 C 0.2255(11) 0.1470(11) -0.0029(9) 0.037(4) Uani 1 1 d . . . . .
H34 H 0.2226 0.1166 -0.0500 0.044 Uiso 1 1 calc R U . . .
C37 C 0.2436(10) 0.2418(11) 0.1360(7) 0.024(3) Uani 1 1 d . . . . .
N8 N 0.5065(8) 0.0629(8) 0.2624(6) 0.022(3) Uani 1 1 d . . . . .
C25 C 0.2402(11) 0.1178(12) 0.4354(8) 0.030(4) Uani 1 1 d . . . . .
C26 C 0.2063(13) 0.0692(15) 0.4950(9) 0.049(5) Uani 1 1 d . . . . .
H26 H 0.2018 0.1041 0.5389 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7712(10) 0.4189(10) 0.0562(8) 0.024(3) Uani 1 1 d . . . . .
C27 C 0.1797(13) -0.0286(15) 0.4905(10) 0.047(5) Uani 1 1 d . . . . .
H27 H 0.1564 -0.0598 0.5309 0.057 Uiso 1 1 calc R U . . .
C65 C -0.0315(12) -0.0989(12) 0.1827(9) 0.046(5) Uani 1 1 d . . . . .
H65A H 0.0029 -0.1287 0.2143 0.068 Uiso 1 1 calc R U . . .
H65B H -0.0566 -0.1403 0.1372 0.068 Uiso 1 1 calc R U . . .
H65C H -0.0922 -0.0889 0.2051 0.068 Uiso 1 1 calc R U . . .
C63 C 0.0511(12) 0.0883(13) 0.2988(8) 0.036(4) Uani 1 1 d . . . . .
H63 H 0.1088 0.1326 0.3342 0.043 Uiso 1 1 calc R U . . .
C74 C 0.2333(13) -0.0984(12) 0.2926(8) 0.045(4) Uani 1 1 d . U . . .
H74A H 0.3094 -0.0827 0.2860 0.067 Uiso 1 1 calc R U . . .
H74B H 0.1986 -0.0830 0.2518 0.067 Uiso 1 1 calc R U . . .
H74C H 0.2006 -0.1663 0.2962 0.067 Uiso 1 1 calc R U . . .
C50 C 0.5196(12) 0.0458(11) 0.1011(7) 0.034(4) Uani 1 1 d . . . . .
H50A H 0.4560 0.0634 0.0976 0.051 Uiso 1 1 calc R U . . .
H50B H 0.5169 -0.0012 0.0603 0.051 Uiso 1 1 calc R U . . .
H50C H 0.5836 0.1024 0.1009 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7959(11) 0.2462(11) 0.0729(8) 0.031(4) Uani 1 1 d . . . . .
H12 H 0.8083 0.1894 0.0787 0.038 Uiso 1 1 calc R U . . .
C7 C 0.8603(11) 0.5213(12) 0.4361(8) 0.031(4) Uani 1 1 d . . . . .
C29 C 0.2193(11) -0.0375(11) 0.3650(8) 0.029(4) Uani 1 1 d . . . . .
C36 C 0.2208(11) 0.2806(11) 0.0766(9) 0.036(4) Uani 1 1 d . . . . .
H36 H 0.2098 0.3395 0.0832 0.044 Uiso 1 1 calc R U . . .
C28 C 0.1869(11) -0.0813(14) 0.4267(10) 0.047(5) Uani 1 1 d . . . . .
H28 H 0.1697 -0.1479 0.4247 0.056 Uiso 1 1 calc R U . . .
C13 C 0.7844(12) 0.2682(11) 0.0052(9) 0.039(4) Uani 1 1 d . . . . .
H13 H 0.7846 0.2251 -0.0353 0.047 Uiso 1 1 calc R U . . .
C33 C 0.2422(10) 0.1010(11) 0.0567(8) 0.025(3) Uani 1 1 d . . . . .
C16 C 0.7660(11) 0.5164(11) 0.0425(8) 0.032(4) Uani 1 1 d . . . . .
H16A H 0.7461 0.5465 0.0856 0.048 Uiso 1 1 calc R U . . .
H16B H 0.7126 0.5069 0.0030 0.048 Uiso 1 1 calc R U . . .
H16C H 0.8359 0.5573 0.0302 0.048 Uiso 1 1 calc R U . . .
C19 C 1.1017(11) 0.6027(11) 0.3381(8) 0.033(4) Uani 1 1 d . . . . .
H19A H 1.1603 0.6312 0.3088 0.050 Uiso 1 1 calc R U . . .
H19B H 1.1302 0.5886 0.3821 0.050 Uiso 1 1 calc R U . . .
H19C H 1.0645 0.6471 0.3500 0.050 Uiso 1 1 calc R U . . .
C66 C 0.2434(11) -0.0026(11) 0.0410(8) 0.032(4) Uani 1 1 d . . . . .
H66A H 0.2743 -0.0187 0.0832 0.047 Uiso 1 1 calc R U . . .
H66B H 0.2865 -0.0064 0.0007 0.047 Uiso 1 1 calc R U . . .
H66C H 0.1703 -0.0474 0.0292 0.047 Uiso 1 1 calc R U . . .
C21 C 1.0344(10) 0.4937(11) 0.1186(8) 0.038(4) Uani 1 1 d . . . . .
H21A H 1.1101 0.5078 0.1320 0.056 Uiso 1 1 calc R U . . .
H21B H 1.0260 0.5065 0.0695 0.056 Uiso 1 1 calc R U . . .
H21C H 0.9942 0.4267 0.1219 0.056 Uiso 1 1 calc R U . . .
C40 C 0.5070(11) 0.4886(10) 0.1027(8) 0.030(4) Uani 1 1 d . . . . .
H40A H 0.5673 0.4663 0.1004 0.045 Uiso 1 1 calc R U . . .
H40B H 0.5043 0.5223 0.0618 0.045 Uiso 1 1 calc R U . . .
H40C H 0.4405 0.4341 0.1017 0.045 Uiso 1 1 calc R U . . .
C44 C 0.5441(13) 0.6976(11) 0.3606(9) 0.046(4) Uani 1 1 d . . . . .
H44A H 0.6196 0.7339 0.3568 0.069 Uiso 1 1 calc R U . . .
H44B H 0.5231 0.7170 0.4072 0.069 Uiso 1 1 calc R U . . .
H44C H 0.5009 0.7099 0.3228 0.069 Uiso 1 1 calc R U . . .
C41 C 0.6317(12) 0.6937(11) 0.1753(9) 0.041(4) Uani 1 1 d . . . . .
H41A H 0.6378 0.7405 0.2169 0.062 Uiso 1 1 calc R U . . .
H41B H 0.6107 0.7159 0.1324 0.062 Uiso 1 1 calc R U . . .
H41C H 0.7007 0.6859 0.1699 0.062 Uiso 1 1 calc R U . . .
C51 C 0.4195(12) -0.1330(11) 0.1714(8) 0.042(4) Uani 1 1 d . U . . .
H51A H 0.4190 -0.1633 0.2146 0.063 Uiso 1 1 calc R U . . .
H51B H 0.4375 -0.1701 0.1313 0.063 Uiso 1 1 calc R U . . .
H51C H 0.3488 -0.1301 0.1607 0.063 Uiso 1 1 calc R U . . .
C14 C 0.7725(11) 0.3541(12) -0.0034(8) 0.036(4) Uani 1 1 d . . . . .
H14 H 0.7650 0.3695 -0.0501 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8461(12) 0.6969(10) 0.3036(8) 0.036(4) Uani 1 1 d . . . . .
H9A H 0.8693 0.7663 0.3127 0.054 Uiso 1 1 calc R U . . .
H9B H 0.7689 0.6703 0.2913 0.054 Uiso 1 1 calc R U . . .
H9C H 0.8830 0.6786 0.2638 0.054 Uiso 1 1 calc R U . . .
C42 C 0.3909(11) 0.5905(10) 0.1922(8) 0.032(4) Uani 1 1 d . . . . .
H42A H 0.3347 0.5306 0.1986 0.048 Uiso 1 1 calc R U . . .
H42B H 0.3742 0.6115 0.1476 0.048 Uiso 1 1 calc R U . . .
H42C H 0.3952 0.6389 0.2323 0.048 Uiso 1 1 calc R U . . .
C59 C 0.2562(11) 0.2985(10) 0.2111(8) 0.030(4) Uani 1 1 d . . . . .
H59A H 0.3321 0.3324 0.2253 0.045 Uiso 1 1 calc R U . . .
H59B H 0.2247 0.2547 0.2454 0.045 Uiso 1 1 calc R U . . .
H59C H 0.2198 0.3443 0.2100 0.045 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 N7 2.062(10) . ?
Sn1 N1 2.231(10) . ?
Sn1 N2 2.270(11) . ?
Sn1 Se2 2.5658(18) . ?
Sn1 Se1 2.5676(17) . ?
Sn2 N8 2.083(10) . ?
Sn2 N4 2.222(10) . ?
Sn2 N5 2.268(10) . ?
Sn2 Se2 2.5616(17) . ?
Sn2 Se1 2.5662(18) . ?
Si1 N7 1.764(12) . ?
Si1 C45 1.843(14) . ?
Si1 C73 1.865(14) . ?
Si1 C44 1.893(16) . ?
Si3 N8 1.761(11) . ?
Si3 C79 1.855(14) . ?
Si3 C46 1.865(15) . ?
Si3 C48 1.872(13) . ?
Si2 N7 1.733(11) . ?
Si2 C40 1.857(15) . ?
Si2 C42 1.865(13) . ?
Si2 C41 1.916(15) . ?
Si4 N8 1.719(11) . ?
Si4 C50 1.844(14) . ?
Si4 C49 1.860(13) . ?
Si4 C51 1.884(16) . ?
N4 C23 1.338(16) . ?
N4 C32 1.418(15) . ?
N3 C1 1.411(14) . ?
N3 C17 1.447(15) . ?
N3 C20 1.517(16) . ?
N5 C23 1.342(15) . ?
N5 C24 1.435(16) . ?
N2 C1 1.344(15) . ?
N2 C2 1.420(17) . ?
C5 C6 1.36(2) . ?
C5 C4 1.42(2) . ?
N1 C1 1.332(16) . ?
N1 C69 1.441(16) . ?
C76 C63 1.50(2) . ?
C8 C7 1.51(2) . ?
C30 C25 1.52(2) . ?
C32 C33 1.354(19) . ?
C32 C37 1.427(19) . ?
C6 C7 1.39(2) . ?
C2 C7 1.400(19) . ?
C2 C3 1.43(2) . ?
N9 C23 1.403(15) . ?
N9 C67 1.473(17) . ?
N9 C63 1.480(17) . ?
C24 C25 1.40(2) . ?
C24 C29 1.412(19) . ?
C75 C63 1.532(19) . ?
C3 C4 1.38(2) . ?
C3 C9 1.49(2) . ?
C69 C15 1.352(18) . ?
C69 C11 1.412(17) . ?
C77 C17 1.516(18) . ?
C67 C65 1.53(2) . ?
C67 C72 1.539(18) . ?
C20 C21 1.493(19) . ?
C20 C22 1.54(2) . ?
C17 C19 1.535(19) . ?
C35 C34 1.34(2) . ?
C35 C36 1.38(2) . ?
C11 C12 1.400(18) . ?
C11 C70 1.503(18) . ?
C34 C33 1.411(19) . ?
C37 C36 1.368(18) . ?
C37 C59 1.516(19) . ?
C25 C26 1.39(2) . ?
C26 C27 1.36(2) . ?
C15 C14 1.39(2) . ?
C15 C16 1.521(19) . ?
C27 C28 1.37(2) . ?
C74 C29 1.58(2) . ?
C12 C13 1.35(2) . ?
C29 C28 1.38(2) . ?
C13 C14 1.36(2) . ?
C33 C66 1.539(19) . ?

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
N7 Sn1 N1 110.6(4) . . ?
N7 Sn1 N2 103.2(4) . . ?
N1 Sn1 N2 59.7(4) . . ?
N7 Sn1 Se2 113.4(3) . . ?
N1 Sn1 Se2 88.7(3) . . ?
N2 Sn1 Se2 138.5(3) . . ?
N7 Sn1 Se1 105.9(3) . . ?
N1 Sn1 Se1 140.5(3) . . ?
N2 Sn1 Se1 97.9(3) . . ?
Se2 Sn1 Se1 90.50(6) . . ?
N8 Sn2 N4 110.9(4) . . ?
N8 Sn2 N5 102.0(4) . . ?
N4 Sn2 N5 59.7(4) . . ?
N8 Sn2 Se2 113.3(3) . . ?
N4 Sn2 Se2 88.5(3) . . ?
N5 Sn2 Se2 139.4(3) . . ?
N8 Sn2 Se1 106.6(3) . . ?
N4 Sn2 Se1 139.4(3) . . ?
N5 Sn2 Se1 98.1(3) . . ?
Se2 Sn2 Se1 90.62(6) . . ?
Sn2 Se1 Sn1 89.37(6) . . ?
Sn2 Se2 Sn1 89.51(6) . . ?
N7 Si1 C45 115.8(6) . . ?
N7 Si1 C73 111.3(6) . . ?
C45 Si1 C73 107.8(6) . . ?
N7 Si1 C44 110.1(7) . . ?
C45 Si1 C44 103.5(7) . . ?
C73 Si1 C44 107.8(7) . . ?
N8 Si3 C79 116.1(6) . . ?
N8 Si3 C46 108.8(7) . . ?
C79 Si3 C46 104.0(7) . . ?
N8 Si3 C48 110.7(6) . . ?
C79 Si3 C48 107.1(7) . . ?
C46 Si3 C48 109.8(7) . . ?
N7 Si2 C40 112.8(6) . . ?
N7 Si2 C42 112.7(6) . . ?
C40 Si2 C42 103.8(7) . . ?
N7 Si2 C41 112.5(6) . . ?
C40 Si2 C41 107.3(7) . . ?
C42 Si2 C41 107.2(7) . . ?
N8 Si4 C50 113.9(6) . . ?
N8 Si4 C49 113.2(6) . . ?
C50 Si4 C49 102.9(7) . . ?
N8 Si4 C51 113.3(6) . . ?
C50 Si4 C51 106.5(7) . . ?
C49 Si4 C51 106.1(7) . . ?
C23 N4 C32 123.6(10) . . ?
C23 N4 Sn2 94.7(8) . . ?
C32 N4 Sn2 125.6(8) . . ?
C1 N3 C17 121.5(10) . . ?
C1 N3 C20 117.3(10) . . ?
C17 N3 C20 121.0(10) . . ?
C23 N5 C24 124.8(11) . . ?
C23 N5 Sn2 92.5(8) . . ?
C24 N5 Sn2 137.4(8) . . ?
C1 N2 C2 124.1(11) . . ?
C1 N2 Sn1 92.2(8) . . ?
C2 N2 Sn1 137.5(8) . . ?
C6 C5 C4 117.4(16) . . ?
C1 N1 C69 123.8(10) . . ?
C1 N1 Sn1 94.3(8) . . ?
C69 N1 Sn1 125.5(8) . . ?
N1 C1 N2 113.6(10) . . ?
N1 C1 N3 123.5(11) . . ?
N2 C1 N3 122.9(12) . . ?
C33 C32 N4 120.9(12) . . ?
C33 C32 C37 120.2(12) . . ?
N4 C32 C37 118.9(12) . . ?
C5 C6 C7 123.7(17) . . ?
C7 C2 N2 119.3(13) . . ?
C7 C2 C3 120.6(14) . . ?
N2 C2 C3 120.0(12) . . ?
C23 N9 C67 116.5(11) . . ?
C23 N9 C63 119.0(11) . . ?
C67 N9 C63 124.6(11) . . ?
C25 C24 C29 120.6(13) . . ?
C25 C24 N5 121.0(13) . . ?
C29 C24 N5 118.3(13) . . ?
N4 C23 N5 112.9(11) . . ?
N4 C23 N9 124.1(12) . . ?
N5 C23 N9 122.9(12) . . ?
Si2 N7 Si1 119.8(6) . . ?
Si2 N7 Sn1 121.3(6) . . ?
Si1 N7 Sn1 118.5(5) . . ?
C4 C3 C2 117.8(15) . . ?
C4 C3 C9 121.4(16) . . ?
C2 C3 C9 120.8(13) . . ?
C3 C4 C5 122.1(17) . . ?
C15 C69 C11 120.2(13) . . ?
C15 C69 N1 122.1(12) . . ?
C11 C69 N1 117.6(12) . . ?
N9 C67 C65 112.1(12) . . ?
N9 C67 C72 116.1(12) . . ?
C65 C67 C72 108.5(11) . . ?
C21 C20 N3 117.9(12) . . ?
C21 C20 C22 111.6(12) . . ?
N3 C20 C22 111.8(11) . . ?
N3 C17 C77 113.2(12) . . ?
N3 C17 C19 116.2(10) . . ?
C77 C17 C19 111.8(11) . . ?
C34 C35 C36 120.1(15) . . ?
C12 C11 C69 117.6(13) . . ?
C12 C11 C70 117.7(13) . . ?
C69 C11 C70 124.5(13) . . ?
C35 C34 C33 121.3(16) . . ?
C36 C37 C32 118.6(13) . . ?
C36 C37 C59 119.1(13) . . ?
C32 C37 C59 122.3(12) . . ?
Si4 N8 Si3 120.7(6) . . ?
Si4 N8 Sn2 121.1(6) . . ?
Si3 N8 Sn2 117.6(6) . . ?
C26 C25 C24 118.3(15) . . ?
C26 C25 C30 121.4(15) . . ?
C24 C25 C30 120.3(13) . . ?
C27 C26 C25 121.2(17) . . ?
C69 C15 C14 119.7(14) . . ?
C69 C15 C16 122.1(13) . . ?
C14 C15 C16 118.1(13) . . ?
C26 C27 C28 120.4(17) . . ?
N9 C63 C76 117.2(14) . . ?
N9 C63 C75 109.3(11) . . ?
C76 C63 C75 111.4(12) . . ?
C13 C12 C11 121.7(14) . . ?
C6 C7 C2 118.3(16) . . ?
C6 C7 C8 121.3(15) . . ?
C2 C7 C8 120.4(14) . . ?
C28 C29 C24 118.0(15) . . ?
C28 C29 C74 120.9(15) . . ?
C24 C29 C74 121.1(13) . . ?
C37 C36 C35 120.7(14) . . ?
C27 C28 C29 121.4(17) . . ?
C12 C13 C14 119.4(15) . . ?
C32 C33 C34 118.8(14) . . ?
C32 C33 C66 123.1(13) . . ?
C34 C33 C66 118.0(13) . . ?
C13 C14 C15 121.2(14) . . ?

_refine_diff_density_max         6.336
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.247

