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

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

data_mt260
_database_code_depnum_ccdc_archive 'CCDC 1872841'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H10 N4'
_chemical_formula_sum            'C8 H10 N4'
_chemical_formula_weight         162.20

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'

#==============================================================================

# CRYSTAL DATA 

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   6.0974(4)
_cell_length_b                   7.5834(4)
_cell_length_c                   18.2630(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     844.46(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7153
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      29.44

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13384
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.908
_diffrn_reflns_theta_max         29.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             2287
_reflns_number_gt                1994
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_max     0.943
_reflns_Friedel_fraction_full    0.966

_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       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+0.2774P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 833 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
 Since nitrogen is the heaviest atom in the structure, the absolute
 structure could not be determined.
;
_refine_ls_abs_structure_Flack   -1.0(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2287
_refine_ls_number_parameters     111
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2729(4) 0.5042(3) 0.58311(12) 0.0234(5) Uani 1 1 d . . . . .
C2 C 0.1745(4) 0.4083(3) 0.52723(12) 0.0236(5) Uani 1 1 d . . . . .
H2 H 0.0418 0.3465 0.5364 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2682(4) 0.4022(3) 0.45836(12) 0.0238(5) Uani 1 1 d . . . . .
H3 H 0.1986 0.3359 0.4208 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4649(4) 0.4923(3) 0.44266(12) 0.0220(4) Uani 1 1 d . . . . .
C5 C 0.5627(4) 0.5873(3) 0.50018(13) 0.0256(5) Uani 1 1 d . . . . .
H5 H 0.6957 0.6491 0.4916 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4686(4) 0.5922(3) 0.56914(12) 0.0260(5) Uani 1 1 d . . . . .
H6 H 0.5384 0.6564 0.6073 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7399(5) 0.6006(4) 0.35651(15) 0.0325(6) Uani 1 1 d . . . . .
H7A H 0.7839 0.5832 0.3054 0.049 Uiso 1 1 calc R U . . .
H7B H 0.8644 0.5749 0.3887 0.049 Uiso 1 1 calc R U . . .
H7C H 0.6934 0.7231 0.3636 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4370(4) 0.4055(4) 0.31393(13) 0.0313(5) Uani 1 1 d . . . . .
H8A H 0.5213 0.4164 0.2685 0.047 Uiso 1 1 calc R U . . .
H8B H 0.2965 0.4670 0.3085 0.047 Uiso 1 1 calc R U . . .
H8C H 0.4102 0.2806 0.3243 0.047 Uiso 1 1 calc R U . . .
N1 N 0.1830(3) 0.5221(3) 0.65532(12) 0.0294(4) Uani 1 1 d . . . . .
N2 N 0.0145(4) 0.4353(3) 0.66794(12) 0.0306(4) Uani 1 1 d . . . . .
N3 N -0.1378(4) 0.3626(3) 0.68624(14) 0.0437(6) Uani 1 1 d . . . . .
N4 N 0.5599(3) 0.4834(3) 0.37388(11) 0.0281(5) Uani 1 1 d . . . . .


#==============================================================================

# MOLECULAR GEOMETRY 

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.389(3) . ?
C1 C6 1.391(3) . ?
C1 N1 1.435(3) . ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(3) . ?
C3 H3 0.9500 . ?
C4 N4 1.385(3) . ?
C4 C5 1.406(3) . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N4 1.447(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N4 1.453(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N1 N2 1.241(3) . ?
N2 N3 1.131(3) . ?

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
C2 C1 C6 119.2(2) . . ?
C2 C1 N1 124.0(2) . . ?
C6 C1 N1 116.81(19) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.4(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
N4 C4 C5 121.66(19) . . ?
N4 C4 C3 121.1(2) . . ?
C5 C4 C3 117.2(2) . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 N1 C1 115.9(2) . . ?
N3 N2 N1 173.2(3) . . ?
C4 N4 C7 119.10(19) . . ?
C4 N4 C8 119.17(19) . . ?
C7 N4 C8 118.4(2) . . ?

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
C6 C1 C2 C3 -0.8(3) . . . . ?
N1 C1 C2 C3 177.9(2) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 N4 178.9(2) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
N4 C4 C5 C6 -178.6(2) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
N1 C1 C6 C5 -177.7(2) . . . . ?
C2 C1 N1 N2 4.9(3) . . . . ?
C6 C1 N1 N2 -176.4(2) . . . . ?
C5 C4 N4 C7 -12.0(3) . . . . ?
C3 C4 N4 C7 169.7(2) . . . . ?
C5 C4 N4 C8 -171.1(2) . . . . ?
C3 C4 N4 C8 10.6(3) . . . . ?

_refine_diff_density_max         0.228
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_is_mt306
_database_code_depnum_ccdc_archive 'CCDC 1872847'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H56 Cl2 F12 N2 Sn2'
_chemical_formula_sum            'C64 H56 Cl2 F12 N2 Sn2'
_chemical_formula_weight         1389.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_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                   48.4288(16)
_cell_length_b                   15.2166(4)
_cell_length_c                   35.3645(12)
_cell_angle_alpha                90
_cell_angle_beta                 114.3850(10)
_cell_angle_gamma                90
_cell_volume                     23736.0(13)
_cell_formula_units_Z            16
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9341
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      30.41

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             11136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.011
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            399464
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.198
_diffrn_reflns_theta_max         31.068
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             37902
_reflns_number_gt                27168
_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       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+76.3541P] 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         37902
_refine_ls_number_parameters     1689
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.37984(2) 0.02413(2) 0.32651(2) 0.01235(4) Uani 1 1 d . . . . .
Sn2 Sn 0.38898(2) 0.14065(2) 0.26095(2) 0.01139(4) Uani 1 1 d . . . . .
Cl1 Cl 0.39857(2) -0.10916(5) 0.31325(2) 0.02387(15) Uani 1 1 d . . . . .
Cl2 Cl 0.37601(2) 0.28939(5) 0.25178(2) 0.02301(15) Uani 1 1 d . . . . .
N1 N 0.35537(5) 0.07079(15) 0.26797(7) 0.0144(5) Uani 1 1 d . . . . .
N2 N 0.41118(5) 0.10971(14) 0.32251(7) 0.0138(4) Uani 1 1 d . . . . .
C55A C 0.2624(2) -0.1078(6) 0.2160(3) 0.0316(18) Uani 0.491(3) 1 d D . P A 1
F1A F 0.2484(3) -0.1102(6) 0.2410(3) 0.094(4) Uani 0.491(3) 1 d D . P A 1
F2A F 0.2415(2) -0.1238(10) 0.1780(3) 0.054(3) Uani 0.491(3) 1 d D . P A 1
F3A F 0.28061(13) -0.1763(4) 0.2258(2) 0.0563(17) Uani 0.491(3) 1 d D . P A 1
C55B C 0.2562(2) -0.0814(8) 0.2137(3) 0.0316(18) Uani 0.420(3) 1 d D . P A 2
F1B F 0.2505(3) -0.1267(12) 0.1792(3) 0.058(4) Uani 0.420(3) 1 d D . P A 2
F2B F 0.2685(2) -0.1352(6) 0.2454(3) 0.085(5) Uani 0.420(3) 1 d D . P A 2
F3B F 0.22913(13) -0.0602(4) 0.2118(2) 0.0459(16) Uani 0.420(3) 1 d D . P A 2
C55C C 0.2622(7) -0.094(2) 0.2190(9) 0.0316(18) Uani 0.090(3) 1 d D . P A 3
F1C F 0.2716(12) -0.162(3) 0.2046(16) 0.094(4) Uani 0.090(3) 1 d D . P A 3
F2C F 0.2671(10) -0.113(3) 0.2577(8) 0.054(3) Uani 0.090(3) 1 d D . P A 3
F3C F 0.2324(8) -0.090(2) 0.1979(13) 0.0563(17) Uani 0.090(3) 1 d D . P A 3
F4 F 0.23449(5) 0.19967(18) 0.14334(7) 0.0675(8) Uani 1 1 d . . . . .
F5 F 0.27724(5) 0.25975(16) 0.15550(8) 0.0606(7) Uani 1 1 d . . . . .
F6 F 0.25710(6) 0.27284(19) 0.19893(8) 0.0784(9) Uani 1 1 d . . . . .
C63A C 0.4642(5) 0.3902(7) 0.3811(6) 0.0268(10) Uani 0.60(3) 1 d D . P B 1
F7A F 0.4403(2) 0.4237(5) 0.3478(3) 0.048(2) Uani 0.60(3) 1 d D . P B 1
F8A F 0.4880(3) 0.4164(5) 0.3761(5) 0.060(3) Uani 0.60(3) 1 d D . P B 1
F9A F 0.4631(3) 0.4297(7) 0.4125(2) 0.055(3) Uani 0.60(3) 1 d D . P B 1
C63B C 0.4647(6) 0.3798(11) 0.3808(8) 0.0268(10) Uani 0.40(3) 1 d D . P B 2
F7B F 0.4943(2) 0.4059(8) 0.3987(9) 0.078(5) Uani 0.40(3) 1 d D . P B 2
F8B F 0.4522(6) 0.4222(11) 0.4015(8) 0.071(5) Uani 0.40(3) 1 d D . P B 2
F9B F 0.4549(8) 0.4118(8) 0.3440(3) 0.077(7) Uani 0.40(3) 1 d D . P B 2
C64A C 0.50035(9) 0.1055(3) 0.45711(12) 0.0304(8) Uani 0.928(7) 1 d D . P C 1
F10A F 0.50095(8) 0.1380(2) 0.49259(7) 0.0525(9) Uani 0.928(7) 1 d D . P C 1
F11A F 0.49476(7) 0.02007(18) 0.45667(9) 0.0480(8) Uani 0.928(7) 1 d D . P C 1
F12A F 0.52894(5) 0.1113(2) 0.46024(9) 0.0519(10) Uani 0.928(7) 1 d D . P C 1
C64B C 0.4998(7) 0.121(3) 0.4593(9) 0.0304(8) Uani 0.072(7) 1 d D . P C 2
F10B F 0.5047(10) 0.035(3) 0.4570(13) 0.0525(9) Uani 0.072(7) 1 d D . P C 2
F11B F 0.5268(6) 0.159(3) 0.4756(12) 0.0519(10) Uani 0.072(7) 1 d D . P C 2
F12B F 0.4885(8) 0.129(3) 0.4881(12) 0.0480(8) Uani 0.072(7) 1 d D . P C 2
C1 C 0.36058(6) 0.01226(19) 0.37108(8) 0.0169(5) Uani 1 1 d . . . . .
C2 C 0.36010(6) -0.0678(2) 0.39078(9) 0.0203(6) Uani 1 1 d . . . . .
C3 C 0.34538(7) -0.0696(2) 0.41748(9) 0.0282(7) Uani 1 1 d . . . . .
H3 H 0.3446 -0.1230 0.4310 0.034 Uiso 1 1 calc R U . . .
C4 C 0.33185(7) 0.0049(2) 0.42464(10) 0.0310(8) Uani 1 1 d . . . . .
H4 H 0.3219 0.0022 0.4428 0.037 Uiso 1 1 calc R U . . .
C5 C 0.33288(7) 0.0833(2) 0.40547(9) 0.0269(7) Uani 1 1 d . . . . .
H5 H 0.3237 0.1343 0.4107 0.032 Uiso 1 1 calc R U . . .
C6 C 0.34724(6) 0.0882(2) 0.37856(9) 0.0209(6) Uani 1 1 d . . . . .
C7 C 0.37561(7) -0.14993(19) 0.38687(9) 0.0228(6) Uani 1 1 d . . . . .
C8 C 0.35919(7) -0.2191(2) 0.36154(10) 0.0283(7) Uani 1 1 d . . . . .
C9 C 0.37436(9) -0.2954(2) 0.36011(11) 0.0364(8) Uani 1 1 d . . . . .
H9 H 0.3632 -0.3421 0.3427 0.044 Uiso 1 1 calc R U . . .
C10 C 0.40515(9) -0.3059(2) 0.38310(12) 0.0387(9) Uani 1 1 d . . . . .
C11 C 0.42103(8) -0.2371(2) 0.40856(11) 0.0344(8) Uani 1 1 d . . . . .
H11 H 0.4422 -0.2434 0.4248 0.041 Uiso 1 1 calc R U . . .
C12 C 0.40677(7) -0.1588(2) 0.41098(9) 0.0250(7) Uani 1 1 d . . . . .
C13 C 0.32547(8) -0.2106(3) 0.33515(12) 0.0435(9) Uani 1 1 d . . . . .
H13A H 0.3186 -0.2602 0.3158 0.065 Uiso 1 1 calc R U . . .
H13B H 0.3214 -0.1554 0.3195 0.065 Uiso 1 1 calc R U . . .
H13C H 0.3145 -0.2107 0.3531 0.065 Uiso 1 1 calc R U . . .
C14 C 0.42113(11) -0.3902(3) 0.38087(15) 0.0601(13) Uani 1 1 d . . . . .
H14A H 0.4416 -0.3908 0.4032 0.090 Uiso 1 1 calc R U . . .
H14B H 0.4224 -0.3937 0.3540 0.090 Uiso 1 1 calc R U . . .
H14C H 0.4097 -0.4407 0.3840 0.090 Uiso 1 1 calc R U . . .
C15 C 0.42489(7) -0.0863(2) 0.43941(10) 0.0363(8) Uani 1 1 d . . . . .
H15A H 0.4465 -0.1008 0.4504 0.055 Uiso 1 1 calc R U . . .
H15B H 0.4187 -0.0799 0.4624 0.055 Uiso 1 1 calc R U . . .
H15C H 0.4212 -0.0310 0.4239 0.055 Uiso 1 1 calc R U . . .
C16 C 0.34881(6) 0.17550(19) 0.36022(9) 0.0178(6) Uani 1 1 d . . . . .
C17 C 0.32342(6) 0.2087(2) 0.32674(9) 0.0208(6) Uani 1 1 d . . . . .
C18 C 0.32510(7) 0.2916(2) 0.31124(10) 0.0265(7) Uani 1 1 d . . . . .
H18 H 0.3082 0.3131 0.2879 0.032 Uiso 1 1 calc R U . . .
C19 C 0.35090(8) 0.3439(2) 0.32905(11) 0.0288(7) Uani 1 1 d . . . . .
C20 C 0.37533(7) 0.3110(2) 0.36281(10) 0.0278(7) Uani 1 1 d . . . . .
H20 H 0.3929 0.3465 0.3756 0.033 Uiso 1 1 calc R U . . .
C21 C 0.37504(6) 0.2275(2) 0.37874(9) 0.0216(6) Uani 1 1 d . . . . .
C22 C 0.29399(7) 0.1582(2) 0.30863(10) 0.0273(7) Uani 1 1 d . . . . .
H22A H 0.2811 0.1825 0.2814 0.041 Uiso 1 1 calc R U . . .
H22B H 0.2836 0.1631 0.3272 0.041 Uiso 1 1 calc R U . . .
H22C H 0.2982 0.0962 0.3056 0.041 Uiso 1 1 calc R U . . .
C23 C 0.35154(9) 0.4346(2) 0.31214(13) 0.0451(10) Uani 1 1 d . . . . .
H23A H 0.3726 0.4540 0.3213 0.068 Uiso 1 1 calc R U . . .
H23B H 0.3406 0.4757 0.3224 0.068 Uiso 1 1 calc R U . . .
H23C H 0.3418 0.4331 0.2817 0.068 Uiso 1 1 calc R U . . .
C24 C 0.40201(7) 0.1956(2) 0.41659(10) 0.0310(8) Uani 1 1 d . . . . .
H24A H 0.4159 0.2447 0.4289 0.046 Uiso 1 1 calc R U . . .
H24B H 0.4125 0.1494 0.4084 0.046 Uiso 1 1 calc R U . . .
H24C H 0.3950 0.1721 0.4369 0.046 Uiso 1 1 calc R U . . .
C25 C 0.40866(6) 0.09778(17) 0.22034(8) 0.0142(5) Uani 1 1 d . . . . .
C26 C 0.39058(6) 0.05986(18) 0.18169(8) 0.0171(6) Uani 1 1 d . . . . .
C27 C 0.40483(7) 0.0248(2) 0.15784(9) 0.0251(7) Uani 1 1 d . . . . .
H27 H 0.3929 -0.0025 0.1320 0.030 Uiso 1 1 calc R U . . .
C28 C 0.43592(7) 0.0290(2) 0.17109(10) 0.0321(8) Uani 1 1 d . . . . .
H28 H 0.4453 0.0044 0.1546 0.039 Uiso 1 1 calc R U . . .
C29 C 0.45333(7) 0.0692(2) 0.20844(10) 0.0279(7) Uani 1 1 d . . . . .
H29 H 0.4746 0.0738 0.2170 0.033 Uiso 1 1 calc R U . . .
C30 C 0.44017(6) 0.10308(18) 0.23377(8) 0.0171(6) Uani 1 1 d . . . . .
C31 C 0.35666(6) 0.06034(18) 0.16244(8) 0.0164(6) Uani 1 1 d . . . . .
C32 C 0.34189(7) 0.12844(19) 0.13420(9) 0.0237(6) Uani 1 1 d . . . . .
C33 C 0.31073(8) 0.1241(2) 0.11219(9) 0.0317(8) Uani 1 1 d . . . . .
H33 H 0.3006 0.1706 0.0937 0.038 Uiso 1 1 calc R U . . .
C34 C 0.29384(7) 0.0543(2) 0.11618(9) 0.0320(8) Uani 1 1 d . . . . .
C35 C 0.30882(7) -0.0121(2) 0.14395(9) 0.0264(7) Uani 1 1 d . . . . .
H35 H 0.2974 -0.0602 0.1471 0.032 Uiso 1 1 calc R U . . .
C36 C 0.34008(6) -0.01039(18) 0.16743(8) 0.0181(6) Uani 1 1 d . . . . .
C37 C 0.36002(9) 0.2021(2) 0.12666(11) 0.0375(9) Uani 1 1 d . . . . .
H37A H 0.3462 0.2476 0.1095 0.056 Uiso 1 1 calc R U . . .
H37B H 0.3720 0.1789 0.1123 0.056 Uiso 1 1 calc R U . . .
H37C H 0.3737 0.2275 0.1533 0.056 Uiso 1 1 calc R U . . .
C38 C 0.26005(8) 0.0502(3) 0.09034(12) 0.0572(13) Uani 1 1 d . . . . .
H38A H 0.2517 -0.0015 0.0984 0.086 Uiso 1 1 calc R U . . .
H38B H 0.2561 0.0459 0.0609 0.086 Uiso 1 1 calc R U . . .
H38C H 0.2505 0.1034 0.0950 0.086 Uiso 1 1 calc R U . . .
C39 C 0.35518(7) -0.08477(19) 0.19689(9) 0.0236(6) Uani 1 1 d . . . . .
H39A H 0.3423 -0.1372 0.1883 0.035 Uiso 1 1 calc R U . . .
H39B H 0.3581 -0.0680 0.2251 0.035 Uiso 1 1 calc R U . . .
H39C H 0.3749 -0.0974 0.1964 0.035 Uiso 1 1 calc R U . . .
C40 C 0.46155(6) 0.14643(19) 0.27322(8) 0.0167(5) Uani 1 1 d . . . . .
C41 C 0.47833(6) 0.09415(19) 0.30797(9) 0.0178(6) Uani 1 1 d . . . . .
C42 C 0.50210(6) 0.1320(2) 0.34142(9) 0.0206(6) Uani 1 1 d . . . . .
H42 H 0.5132 0.0970 0.3651 0.025 Uiso 1 1 calc R U . . .
C43 C 0.51011(6) 0.2194(2) 0.34113(9) 0.0224(6) Uani 1 1 d . . . . .
C44 C 0.49258(7) 0.2706(2) 0.30726(9) 0.0233(6) Uani 1 1 d . . . . .
H44 H 0.4972 0.3312 0.3073 0.028 Uiso 1 1 calc R U . . .
C45 C 0.46844(6) 0.23579(19) 0.27319(9) 0.0194(6) Uani 1 1 d . . . . .
C46 C 0.47141(7) -0.00214(19) 0.30882(10) 0.0264(7) Uani 1 1 d . . . . .
H46A H 0.4846 -0.0269 0.3359 0.040 Uiso 1 1 calc R U . . .
H46B H 0.4750 -0.0328 0.2869 0.040 Uiso 1 1 calc R U . . .
H46C H 0.4502 -0.0094 0.3042 0.040 Uiso 1 1 calc R U . . .
C47 C 0.53792(7) 0.2562(2) 0.37637(10) 0.0350(8) Uani 1 1 d . . . . .
H47A H 0.5344 0.3179 0.3809 0.052 Uiso 1 1 calc R U . . .
H47B H 0.5554 0.2519 0.3693 0.052 Uiso 1 1 calc R U . . .
H47C H 0.5420 0.2225 0.4017 0.052 Uiso 1 1 calc R U . . .
C48 C 0.45094(7) 0.2940(2) 0.23625(10) 0.0287(7) Uani 1 1 d . . . . .
H48A H 0.4597 0.3532 0.2413 0.043 Uiso 1 1 calc R U . . .
H48B H 0.4297 0.2969 0.2322 0.043 Uiso 1 1 calc R U . . .
H48C H 0.4521 0.2695 0.2113 0.043 Uiso 1 1 calc R U . . .
C49 C 0.32438(6) 0.06718(19) 0.24334(8) 0.0173(6) Uani 1 1 d . . . . .
C50 C 0.30784(7) -0.0089(2) 0.24195(9) 0.0243(7) Uani 1 1 d . . . . .
H50 H 0.3179 -0.0590 0.2576 0.029 Uiso 1 1 calc R U . . .
C51 C 0.27692(7) -0.0118(3) 0.21785(10) 0.0342(8) Uani 1 1 d . . . . .
C52 C 0.26153(7) 0.0597(3) 0.19506(10) 0.0358(9) Uani 1 1 d . . . . .
H52 H 0.2402 0.0573 0.1790 0.043 Uiso 1 1 calc R U . . .
C53 C 0.27772(7) 0.1353(2) 0.19605(9) 0.0298(7) Uani 1 1 d . . . . .
C54 C 0.30883(6) 0.1394(2) 0.21959(9) 0.0210(6) Uani 1 1 d . . . . .
H54 H 0.3196 0.1915 0.2195 0.025 Uiso 1 1 calc R U . . .
C56 C 0.26181(8) 0.2165(3) 0.17350(12) 0.0445(10) Uani 1 1 d . . . . .
C57 C 0.43527(6) 0.15333(17) 0.35344(8) 0.0126(5) Uani 1 1 d . . . . .
C58 C 0.43923(6) 0.24376(18) 0.35133(8) 0.0154(5) Uani 1 1 d . . . . .
H58 H 0.4261 0.2754 0.3275 0.018 Uiso 1 1 calc R U . . .
C59 C 0.46192(7) 0.28821(19) 0.38327(9) 0.0194(6) Uani 1 1 d . . . . .
C60 C 0.48171(6) 0.2442(2) 0.41818(8) 0.0219(6) Uani 1 1 d . . . . .
H60 H 0.4971 0.2750 0.4402 0.026 Uiso 1 1 calc R U . . .
C61 C 0.47847(6) 0.1539(2) 0.42010(8) 0.0206(6) Uani 1 1 d . . . . .
C62 C 0.45593(6) 0.10838(18) 0.38840(8) 0.0159(5) Uani 1 1 d . . . . .
H62 H 0.4544 0.0464 0.3903 0.019 Uiso 1 1 calc R U . . .
C65 C 0.40823(6) 0.39842(18) 0.69343(8) 0.0177(6) Uani 1 1 d . . . . .
Sn3 Sn 0.38186(2) 0.36042(2) 0.63068(2) 0.01202(4) Uani 1 1 d . . . . .
Sn4 Sn 0.36239(2) 0.48017(2) 0.55319(2) 0.01195(4) Uani 1 1 d . . . . .
Cl3 Cl 0.36941(2) 0.21159(5) 0.62816(2) 0.02412(16) Uani 1 1 d . . . . .
Cl4 Cl 0.38586(2) 0.61187(4) 0.58453(2) 0.02096(14) Uani 1 1 d . . . . .
N3 N 0.39554(5) 0.39116(14) 0.58473(6) 0.0133(4) Uani 1 1 d . . . . .
N4 N 0.34536(5) 0.43399(14) 0.59355(7) 0.0135(4) Uani 1 1 d . . . . .
C119 C 0.4423(3) 0.1164(7) 0.5652(5) 0.0335(13) Uani 0.66(5) 1 d D . P D 1
F13A F 0.4249(4) 0.0808(10) 0.5816(5) 0.052(3) Uani 0.66(5) 1 d D . P D 1
F14A F 0.4705(2) 0.0892(7) 0.5882(4) 0.062(3) Uani 0.66(5) 1 d D . P D 1
F15A F 0.4347(4) 0.0807(10) 0.5282(3) 0.054(3) Uani 0.66(5) 1 d D . P D 1
C130 C 0.4441(6) 0.1233(17) 0.5633(10) 0.0335(13) Uani 0.34(5) 1 d D . P D 2
F13B F 0.4727(4) 0.1016(17) 0.5735(15) 0.090(8) Uani 0.34(5) 1 d D . P D 2
F14B F 0.4281(9) 0.0842(17) 0.5270(6) 0.056(7) Uani 0.34(5) 1 d D . P D 2
F15B F 0.4359(11) 0.085(2) 0.5905(10) 0.074(8) Uani 0.34(5) 1 d D . P D 2
C12A C 0.4663(3) 0.4156(8) 0.5176(3) 0.0330(12) Uiso 0.287(3) 1 d D . P E 1
F16A F 0.4693(3) 0.4991(6) 0.5286(3) 0.041(4) Uiso 0.287(3) 1 d D . P E 1
F17A F 0.49329(19) 0.3787(6) 0.5234(3) 0.047(2) Uiso 0.287(3) 1 d D . P E 1
F18A F 0.4486(2) 0.4085(7) 0.4759(3) 0.053(3) Uiso 0.287(3) 1 d D . P E 1
C12B C 0.4659(3) 0.4003(8) 0.5168(4) 0.0330(12) Uiso 0.242(3) 1 d D . P E 2
F16B F 0.4489(2) 0.4507(5) 0.4848(3) 0.0228(19) Uiso 0.242(3) 1 d D . P E 2
F17B F 0.4857(3) 0.4595(8) 0.5436(3) 0.055(3) Uiso 0.242(3) 1 d D . P E 2
F18B F 0.4834(2) 0.3454(6) 0.5049(3) 0.020(2) Uiso 0.242(3) 1 d D . P E 2
C12C C 0.4704(3) 0.3982(8) 0.5224(4) 0.0330(12) Uiso 0.204(3) 1 d D . P E 3
F16C F 0.4607(2) 0.4795(6) 0.5097(4) 0.031(2) Uiso 0.204(3) 1 d D . P E 3
F17C F 0.4998(2) 0.4102(8) 0.5499(3) 0.051(3) Uiso 0.204(3) 1 d D . P E 3
F18C F 0.4709(3) 0.3576(7) 0.4878(3) 0.038(3) Uiso 0.204(3) 1 d D . P E 3
C12D C 0.4607(3) 0.4079(8) 0.5098(4) 0.0330(12) Uiso 0.267(3) 1 d D . P E 4
F16D F 0.4840(2) 0.3729(6) 0.5046(3) 0.025(2) Uiso 0.267(3) 1 d D . P E 4
F17D F 0.43908(18) 0.4309(6) 0.4723(2) 0.0244(18) Uiso 0.267(3) 1 d D . P E 4
F18D F 0.4739(3) 0.4829(7) 0.5316(3) 0.026(3) Uiso 0.267(3) 1 d D . P E 4
C127 C 0.2589(2) 0.2961(5) 0.6109(3) 0.0258(9) Uani 0.705(3) 1 d D . P F 1
F19A F 0.26432(15) 0.2934(3) 0.64985(10) 0.0809(18) Uani 0.705(3) 1 d D . P F 1
F20A F 0.26796(12) 0.2215(2) 0.60141(19) 0.0656(13) Uani 0.705(3) 1 d D . P F 1
F21A F 0.22901(7) 0.2943(3) 0.59058(16) 0.0626(11) Uani 0.705(3) 1 d D . P F 1
C129 C 0.2619(4) 0.2970(11) 0.6135(7) 0.0258(9) Uani 0.295(3) 1 d D . P F 2
F19B F 0.2503(3) 0.2404(8) 0.5838(3) 0.0809(18) Uani 0.295(3) 1 d D . P F 2
F20B F 0.2400(3) 0.3132(5) 0.6252(5) 0.0656(13) Uani 0.295(3) 1 d D . P F 2
F21B F 0.28198(17) 0.2503(6) 0.6440(4) 0.0626(11) Uani 0.295(3) 1 d D . P F 2
C128 C 0.2511(3) 0.6033(7) 0.5527(4) 0.0246(10) Uiso 0.46(4) 1 d D . P G 1
F22A F 0.2662(4) 0.6765(10) 0.5682(6) 0.055(4) Uani 0.46(4) 1 d D . P G 1
F23A F 0.2407(4) 0.6077(13) 0.5131(4) 0.063(4) Uani 0.46(4) 1 d D . P G 1
F24A F 0.2269(5) 0.6073(16) 0.5624(9) 0.073(6) Uani 0.46(4) 1 d D . P G 1
C131 C 0.2507(2) 0.6004(6) 0.5595(4) 0.0246(10) Uiso 0.54(4) 1 d D . P G 2
F23B F 0.2342(5) 0.5934(12) 0.5184(4) 0.077(5) Uani 0.54(4) 1 d D . P G 2
F34B F 0.2319(4) 0.6197(13) 0.5752(8) 0.065(4) Uani 0.54(4) 1 d D . P G 2
F25B F 0.2677(3) 0.6723(8) 0.5629(6) 0.051(3) Uani 0.54(4) 1 d D . P G 2
C66 C 0.43987(6) 0.3881(2) 0.70899(9) 0.0221(6) Uani 1 1 d . . . . .
C67 C 0.45756(8) 0.4152(3) 0.74947(10) 0.0430(10) Uani 1 1 d . . . . .
H67 H 0.4789 0.4074 0.7606 0.052 Uiso 1 1 calc R U . . .
C68 C 0.44459(8) 0.4532(3) 0.77370(11) 0.0525(12) Uani 1 1 d . . . . .
H68 H 0.4570 0.4726 0.8010 0.063 Uiso 1 1 calc R U . . .
C69 C 0.41359(8) 0.4628(3) 0.75807(10) 0.0388(9) Uani 1 1 d . . . . .
H69 H 0.4048 0.4894 0.7748 0.047 Uiso 1 1 calc R U . . .
C70 C 0.39476(7) 0.4345(2) 0.71819(9) 0.0214(6) Uani 1 1 d . . . . .
C71 C 0.45639(6) 0.34798(19) 0.68578(8) 0.0188(6) Uani 1 1 d . . . . .
C72 C 0.46829(6) 0.40174(19) 0.66388(9) 0.0211(6) Uani 1 1 d . . . . .
C73 C 0.48799(6) 0.3656(2) 0.64871(9) 0.0243(6) Uani 1 1 d . . . . .
H72 H 0.4957 0.4018 0.6335 0.029 Uiso 1 1 calc R U . . .
C74 C 0.49674(7) 0.2779(2) 0.65514(10) 0.0263(7) Uani 1 1 d . . . . .
C75 C 0.48398(7) 0.2252(2) 0.67567(9) 0.0262(7) Uani 1 1 d . . . . .
H74 H 0.4890 0.1645 0.6792 0.031 Uiso 1 1 calc R U . . .
C76 C 0.46399(7) 0.25833(19) 0.69125(9) 0.0212(6) Uani 1 1 d . . . . .
C77 C 0.46103(8) 0.4985(2) 0.65835(11) 0.0326(8) Uani 1 1 d . . . . .
H76A H 0.4703 0.5245 0.6411 0.049 Uiso 1 1 calc R U . . .
H76B H 0.4690 0.5273 0.6856 0.049 Uiso 1 1 calc R U . . .
H76C H 0.4390 0.5065 0.6448 0.049 Uiso 1 1 calc R U . . .
C78 C 0.52053(8) 0.2424(3) 0.64163(12) 0.0424(9) Uani 1 1 d . . . . .
H77A H 0.5173 0.1793 0.6360 0.064 Uiso 1 1 calc R U . . .
H77B H 0.5407 0.2522 0.6637 0.064 Uiso 1 1 calc R U . . .
H77C H 0.5189 0.2729 0.6164 0.064 Uiso 1 1 calc R U . . .
C79 C 0.45210(8) 0.1991(2) 0.71555(11) 0.0336(8) Uani 1 1 d . . . . .
H78A H 0.4600 0.1395 0.7164 0.050 Uiso 1 1 calc R U . . .
H78B H 0.4299 0.1979 0.7021 0.050 Uiso 1 1 calc R U . . .
H78C H 0.4587 0.2216 0.7439 0.050 Uiso 1 1 calc R U . . .
C80 C 0.36147(6) 0.44206(18) 0.70648(8) 0.0170(6) Uani 1 1 d . . . . .
C81 C 0.34563(6) 0.51749(19) 0.68680(8) 0.0194(6) Uani 1 1 d . . . . .
C82 C 0.31616(7) 0.5296(2) 0.68352(9) 0.0275(7) Uani 1 1 d . . . . .
H81 H 0.3054 0.5810 0.6702 0.033 Uiso 1 1 calc R U . . .
C83 C 0.30220(7) 0.4689(2) 0.69907(11) 0.0351(8) Uani 1 1 d . . . . .
C84 C 0.31792(8) 0.3942(2) 0.71748(10) 0.0355(9) Uani 1 1 d . . . . .
H83 H 0.3083 0.3513 0.7274 0.043 Uiso 1 1 calc R U . . .
C85 C 0.34752(8) 0.37912(19) 0.72204(9) 0.0261(7) Uani 1 1 d . . . . .
C86 C 0.35956(7) 0.5862(2) 0.66937(9) 0.0262(7) Uani 1 1 d . . . . .
H85A H 0.3480 0.6410 0.6650 0.039 Uiso 1 1 calc R U . . .
H85B H 0.3591 0.5656 0.6428 0.039 Uiso 1 1 calc R U . . .
H85C H 0.3806 0.5965 0.6889 0.039 Uiso 1 1 calc R U . . .
C87 C 0.27042(9) 0.4858(3) 0.69593(14) 0.0613(14) Uani 1 1 d . . . . .
H86A H 0.2664 0.4469 0.7152 0.092 Uiso 1 1 calc R U . . .
H86B H 0.2556 0.4741 0.6675 0.092 Uiso 1 1 calc R U . . .
H86C H 0.2687 0.5471 0.7031 0.092 Uiso 1 1 calc R U . . .
C88 C 0.36447(10) 0.2989(2) 0.74495(11) 0.0478(11) Uani 1 1 d . . . . .
H87A H 0.3502 0.2569 0.7480 0.072 Uiso 1 1 calc R U . . .
H87B H 0.3795 0.3161 0.7725 0.072 Uiso 1 1 calc R U . . .
H87C H 0.3748 0.2715 0.7293 0.072 Uiso 1 1 calc R U . . .
C89 C 0.33977(6) 0.48919(18) 0.48695(8) 0.0165(5) Uani 1 1 d . . . . .
C90 C 0.32584(6) 0.41173(19) 0.46622(8) 0.0181(6) Uani 1 1 d . . . . .
C91 C 0.31368(7) 0.4101(2) 0.42288(9) 0.0243(7) Uani 1 1 d . . . . .
H90 H 0.3042 0.3581 0.4085 0.029 Uiso 1 1 calc R U . . .
C92 C 0.31528(7) 0.4832(2) 0.40085(9) 0.0299(7) Uani 1 1 d . . . . .
H91 H 0.3075 0.4807 0.3714 0.036 Uiso 1 1 calc R U . . .
C93 C 0.32819(7) 0.5600(2) 0.42139(9) 0.0274(7) Uani 1 1 d . . . . .
H92 H 0.3287 0.6101 0.4057 0.033 Uiso 1 1 calc R U . . .
C94 C 0.34051(6) 0.56562(19) 0.46469(8) 0.0201(6) Uani 1 1 d . . . . .
C95 C 0.32394(6) 0.32998(18) 0.48853(8) 0.0175(6) Uani 1 1 d . . . . .
C96 C 0.30040(6) 0.31815(19) 0.50133(8) 0.0185(6) Uani 1 1 d . . . . .
C97 C 0.29841(7) 0.2388(2) 0.51990(9) 0.0239(7) Uani 1 1 d . . . . .
H96 H 0.2827 0.2314 0.5291 0.029 Uiso 1 1 calc R U . . .
C98 C 0.31865(7) 0.1707(2) 0.52540(9) 0.0264(7) Uani 1 1 d . . . . .
C99 C 0.34151(7) 0.1832(2) 0.51179(9) 0.0258(7) Uani 1 1 d . . . . .
H98 H 0.3555 0.1370 0.5151 0.031 Uiso 1 1 calc R U . . .
C100 C 0.34448(6) 0.26137(19) 0.49341(9) 0.0204(6) Uani 1 1 d . . . . .
C101 C 0.27594(7) 0.3867(2) 0.49241(9) 0.0237(6) Uani 1 1 d . . . . .
H10A H 0.2651 0.3762 0.5101 0.036 Uiso 1 1 calc R U . . .
H10B H 0.2616 0.3831 0.4632 0.036 Uiso 1 1 calc R U . . .
H10C H 0.2852 0.4452 0.4982 0.036 Uiso 1 1 calc R U . . .
C102 C 0.31550(9) 0.0849(2) 0.54487(11) 0.0400(9) Uani 1 1 d . . . . .
H10D H 0.3341 0.0505 0.5526 0.060 Uiso 1 1 calc R U . . .
H10E H 0.2984 0.0516 0.5249 0.060 Uiso 1 1 calc R U . . .
H10F H 0.3120 0.0970 0.5697 0.060 Uiso 1 1 calc R U . . .
C103 C 0.36842(7) 0.2701(2) 0.47668(9) 0.0274(7) Uani 1 1 d . . . . .
H10G H 0.3825 0.2205 0.4864 0.041 Uiso 1 1 calc R U . . .
H10H H 0.3795 0.3252 0.4866 0.041 Uiso 1 1 calc R U . . .
H10I H 0.3587 0.2702 0.4463 0.041 Uiso 1 1 calc R U . . .
C104 C 0.35357(7) 0.65222(19) 0.48445(9) 0.0222(6) Uani 1 1 d . . . . .
C105 C 0.38300(7) 0.6755(2) 0.49010(9) 0.0250(7) Uani 1 1 d . . . . .
C106 C 0.39401(8) 0.7574(2) 0.50693(10) 0.0317(8) Uani 1 1 d . . . . .
H105 H 0.4140 0.7737 0.5109 0.038 Uiso 1 1 calc R U . . .
C107 C 0.37689(8) 0.8162(2) 0.51817(10) 0.0321(8) Uani 1 1 d . . . . .
C108 C 0.34763(8) 0.7919(2) 0.51174(10) 0.0304(7) Uani 1 1 d . . . . .
H107 H 0.3356 0.8318 0.5191 0.036 Uiso 1 1 calc R U . . .
C109 C 0.33541(7) 0.7106(2) 0.49478(9) 0.0258(7) Uani 1 1 d . . . . .
C110 C 0.40258(8) 0.6134(2) 0.47900(11) 0.0356(8) Uani 1 1 d . . . . .
H10J H 0.4015 0.5547 0.4897 0.053 Uiso 1 1 calc R U . . .
H10K H 0.4236 0.6342 0.4913 0.053 Uiso 1 1 calc R U . . .
H10L H 0.3954 0.6108 0.4487 0.053 Uiso 1 1 calc R U . . .
C111 C 0.38966(10) 0.9044(2) 0.53697(12) 0.0481(10) Uani 1 1 d . . . . .
H11A H 0.3749 0.9352 0.5446 0.072 Uiso 1 1 calc R U . . .
H11B H 0.3938 0.9396 0.5167 0.072 Uiso 1 1 calc R U . . .
H11C H 0.4085 0.8956 0.5618 0.072 Uiso 1 1 calc R U . . .
C112 C 0.30336(7) 0.6882(2) 0.48786(11) 0.0355(8) Uani 1 1 d . . . . .
H11D H 0.3027 0.6281 0.4975 0.053 Uiso 1 1 calc R U . . .
H11E H 0.2901 0.6925 0.4582 0.053 Uiso 1 1 calc R U . . .
H11F H 0.2964 0.7293 0.5034 0.053 Uiso 1 1 calc R U . . .
C113 C 0.41596(6) 0.34916(18) 0.57216(8) 0.0151(5) Uani 1 1 d . . . . .
C114 C 0.42100(6) 0.25852(18) 0.57698(8) 0.0186(6) Uani 1 1 d . . . . .
H113 H 0.4114 0.2250 0.5909 0.022 Uiso 1 1 calc R U . . .
C115 C 0.43976(7) 0.2170(2) 0.56174(9) 0.0237(6) Uani 1 1 d . . . . .
C116 C 0.45438(7) 0.2636(2) 0.54187(10) 0.0297(7) Uani 1 1 d . . . . .
H115 H 0.4671 0.2346 0.5313 0.036 Uiso 1 1 calc R U . . .
C117 C 0.45011(7) 0.3535(2) 0.53770(9) 0.0265(7) Uani 1 1 d . . . . .
C118 C 0.43126(6) 0.3964(2) 0.55279(9) 0.0201(6) Uani 1 1 d . . . . .
H117 H 0.4288 0.4583 0.5499 0.024 Uiso 1 1 calc R U . . .
C121 C 0.31622(6) 0.44037(18) 0.59209(8) 0.0145(5) Uani 1 1 d . . . . .
C122 C 0.30294(6) 0.36960(18) 0.60388(8) 0.0172(6) Uani 1 1 d . . . . .
H121 H 0.3143 0.3175 0.6145 0.021 Uiso 1 1 calc R U . . .
C123 C 0.27342(6) 0.37499(18) 0.60018(9) 0.0198(6) Uani 1 1 d . . . . .
C124 C 0.25603(7) 0.4498(2) 0.58505(9) 0.0232(6) Uani 1 1 d . . . . .
H123 H 0.2357 0.4525 0.5823 0.028 Uiso 1 1 calc R U . . .
C125 C 0.26924(6) 0.52079(19) 0.57398(9) 0.0214(6) Uani 1 1 d . . . . .
C126 C 0.29897(6) 0.51671(18) 0.57762(8) 0.0178(6) Uani 1 1 d . . . . .
H125 H 0.3076 0.5662 0.5702 0.021 Uiso 1 1 calc R U . . .


#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

_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 2.042(2) . ?
Sn1 N2 2.049(2) . ?
Sn1 C1 2.145(3) . ?
Sn1 Cl1 2.3471(7) . ?
Sn1 Sn2 3.0925(3) . ?
Sn2 N1 2.043(2) . ?
Sn2 N2 2.046(2) . ?
Sn2 C25 2.128(3) . ?
Sn2 Cl2 2.3354(7) . ?
N1 C49 1.391(3) . ?
N2 C57 1.395(3) . ?
C55A F3A 1.315(6) . ?
C55A F1A 1.318(6) . ?
C55A F2A 1.328(6) . ?
C55A C51 1.610(11) . ?
C55B F2B 1.316(7) . ?
C55B F3B 1.325(7) . ?
C55B F1B 1.327(7) . ?
C55B C51 1.424(13) . ?
C55C F1C 1.320(8) . ?
C55C F2C 1.320(8) . ?
C55C F3C 1.322(8) . ?
C55C C51 1.45(3) . ?
F4 C56 1.337(4) . ?
F5 C56 1.338(5) . ?
F6 C56 1.329(4) . ?
C63A F9A 1.283(17) . ?
C63A F8A 1.300(19) . ?
C63A F7A 1.363(17) . ?
C63A C59 1.560(10) . ?
C63B F9B 1.28(2) . ?
C63B F8B 1.30(2) . ?
C63B F7B 1.36(2) . ?
C63B C59 1.406(16) . ?
C64A F11A 1.327(5) . ?
C64A F10A 1.338(4) . ?
C64A F12A 1.345(5) . ?
C64A C61 1.495(5) . ?
C64B F11B 1.326(11) . ?
C64B F10B 1.337(11) . ?
C64B F12B 1.345(11) . ?
C64B C61 1.44(3) . ?
C1 C6 1.401(4) . ?
C1 C2 1.408(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.494(4) . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C16 1.494(4) . ?
C7 C8 1.398(4) . ?
C7 C12 1.400(4) . ?
C8 C9 1.386(5) . ?
C8 C13 1.515(5) . ?
C9 C10 1.382(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(5) . ?
C10 C14 1.517(5) . ?
C11 C12 1.397(5) . ?
C11 H11 0.9500 . ?
C12 C15 1.506(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.402(4) . ?
C16 C21 1.408(4) . ?
C17 C18 1.391(4) . ?
C17 C22 1.509(4) . ?
C18 C19 1.394(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(5) . ?
C19 C23 1.510(5) . ?
C20 C21 1.393(4) . ?
C20 H20 0.9500 . ?
C21 C24 1.513(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.401(4) . ?
C25 C26 1.407(4) . ?
C26 C27 1.398(4) . ?
C26 C31 1.496(4) . ?
C27 C28 1.381(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(4) . ?
C29 H29 0.9500 . ?
C30 C40 1.504(4) . ?
C31 C36 1.397(4) . ?
C31 C32 1.412(4) . ?
C32 C33 1.385(4) . ?
C32 C37 1.514(5) . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(5) . ?
C34 C38 1.511(5) . ?
C35 C36 1.394(4) . ?
C35 H35 0.9500 . ?
C36 C39 1.507(4) . ?
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 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.400(4) . ?
C40 C41 1.407(4) . ?
C41 C42 1.390(4) . ?
C41 C46 1.506(4) . ?
C42 C43 1.387(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(4) . ?
C43 C47 1.515(4) . ?
C44 C45 1.391(4) . ?
C44 H44 0.9500 . ?
C45 C48 1.515(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.398(4) . ?
C49 C54 1.399(4) . ?
C50 C51 1.384(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.377(5) . ?
C52 C53 1.384(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(4) . ?
C53 C56 1.499(5) . ?
C54 H54 0.9500 . ?
C57 C58 1.396(4) . ?
C57 C62 1.406(4) . ?
C58 C59 1.384(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.383(4) . ?
C60 C61 1.388(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.385(4) . ?
C62 H62 0.9500 . ?
C65 C70 1.402(4) . ?
C65 C66 1.407(4) . ?
C65 Sn3 2.133(3) . ?
Sn3 N4 2.046(2) . ?
Sn3 N3 2.046(2) . ?
Sn3 Cl3 2.3357(7) . ?
Sn3 Sn4 3.0959(3) . ?
Sn4 N3 2.044(2) . ?
Sn4 N4 2.045(2) . ?
Sn4 C89 2.142(3) . ?
Sn4 Cl4 2.3443(7) . ?
N3 C113 1.395(3) . ?
N4 C121 1.394(3) . ?
C119 F13A 1.321(12) . ?
C119 F15A 1.322(12) . ?
C119 F14A 1.332(13) . ?
C119 C115 1.537(11) . ?
C130 F13B 1.322(16) . ?
C130 F15B 1.322(17) . ?
C130 F14B 1.333(17) . ?
C130 C115 1.44(2) . ?
C12A F16A 1.320(11) . ?
C12A F17A 1.360(10) . ?
C12A F18A 1.368(11) . ?
C12A C117 1.571(13) . ?
C12B F16B 1.333(11) . ?
C12B F17B 1.370(11) . ?
C12B F18B 1.374(11) . ?
C12B C117 1.452(13) . ?
C12C F16C 1.334(11) . ?
C12C F17C 1.364(10) . ?
C12C F18C 1.376(11) . ?
C12C C117 1.472(13) . ?
C12D F16D 1.329(11) . ?
C12D F17D 1.352(11) . ?
C12D F18D 1.377(12) . ?
C12D C117 1.530(12) . ?
C127 F19A 1.292(11) . ?
C127 F20A 1.310(10) . ?
C127 F21A 1.323(10) . ?
C127 C123 1.517(7) . ?
C129 F19B 1.292(17) . ?
C129 F20B 1.311(17) . ?
C129 F21B 1.323(17) . ?
C129 C123 1.469(14) . ?
C128 F23A 1.278(11) . ?
C128 F22A 1.322(13) . ?
C128 F24A 1.352(13) . ?
C128 C125 1.540(11) . ?
C131 F34B 1.283(11) . ?
C131 F23B 1.342(12) . ?
C131 F25B 1.344(11) . ?
C131 C125 1.467(9) . ?
C66 C67 1.393(4) . ?
C66 C71 1.493(4) . ?
C67 C68 1.381(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.376(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.395(4) . ?
C69 H69 0.9500 . ?
C70 C80 1.494(4) . ?
C71 C72 1.403(4) . ?
C71 C76 1.405(4) . ?
C72 C73 1.387(4) . ?
C72 C77 1.507(4) . ?
C73 C74 1.391(4) . ?
C73 H72 0.9500 . ?
C74 C75 1.386(4) . ?
C74 C78 1.517(4) . ?
C75 C76 1.391(4) . ?
C75 H74 0.9500 . ?
C76 C79 1.513(4) . ?
C77 H76A 0.9800 . ?
C77 H76B 0.9800 . ?
C77 H76C 0.9800 . ?
C78 H77A 0.9800 . ?
C78 H77B 0.9800 . ?
C78 H77C 0.9800 . ?
C79 H78A 0.9800 . ?
C79 H78B 0.9800 . ?
C79 H78C 0.9800 . ?
C80 C81 1.396(4) . ?
C80 C85 1.408(4) . ?
C81 C82 1.396(4) . ?
C81 C86 1.506(4) . ?
C82 C83 1.386(5) . ?
C82 H81 0.9500 . ?
C83 C84 1.374(5) . ?
C83 C87 1.518(5) . ?
C84 C85 1.394(5) . ?
C84 H83 0.9500 . ?
C85 C88 1.507(5) . ?
C86 H85A 0.9800 . ?
C86 H85B 0.9800 . ?
C86 H85C 0.9800 . ?
C87 H86A 0.9800 . ?
C87 H86B 0.9800 . ?
C87 H86C 0.9800 . ?
C88 H87A 0.9800 . ?
C88 H87B 0.9800 . ?
C88 H87C 0.9800 . ?
C89 C90 1.405(4) . ?
C89 C94 1.413(4) . ?
C90 C91 1.397(4) . ?
C90 C95 1.496(4) . ?
C91 C92 1.378(4) . ?
C91 H90 0.9500 . ?
C92 C93 1.382(5) . ?
C92 H91 0.9500 . ?
C93 C94 1.398(4) . ?
C93 H92 0.9500 . ?
C94 C104 1.503(4) . ?
C95 C96 1.401(4) . ?
C95 C100 1.403(4) . ?
C96 C97 1.397(4) . ?
C96 C101 1.510(4) . ?
C97 C98 1.384(4) . ?
C97 H96 0.9500 . ?
C98 C99 1.391(4) . ?
C98 C102 1.513(4) . ?
C99 C100 1.391(4) . ?
C99 H98 0.9500 . ?
C100 C103 1.509(4) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 C105 1.401(4) . ?
C104 C109 1.401(4) . ?
C105 C106 1.389(5) . ?
C105 C110 1.501(5) . ?
C106 C107 1.384(5) . ?
C106 H105 0.9500 . ?
C107 C108 1.389(5) . ?
C107 C111 1.513(5) . ?
C108 C109 1.395(4) . ?
C108 H107 0.9500 . ?
C109 C112 1.508(4) . ?
C110 H10J 0.9800 . ?
C110 H10K 0.9800 . ?
C110 H10L 0.9800 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 C118 1.398(4) . ?
C113 C114 1.399(4) . ?
C114 C115 1.385(4) . ?
C114 H113 0.9500 . ?
C115 C116 1.381(4) . ?
C116 C117 1.382(5) . ?
C116 H115 0.9500 . ?
C117 C118 1.395(4) . ?
C118 H117 0.9500 . ?
C121 C126 1.399(4) . ?
C121 C122 1.403(4) . ?
C122 C123 1.384(4) . ?
C122 H121 0.9500 . ?
C123 C124 1.385(4) . ?
C124 C125 1.391(4) . ?
C124 H123 0.9500 . ?
C125 C126 1.393(4) . ?
C126 H125 0.9500 . ?

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 81.10(9) . . ?
N1 Sn1 C1 121.88(9) . . ?
N2 Sn1 C1 131.58(10) . . ?
N1 Sn1 Cl1 102.02(6) . . ?
N2 Sn1 Cl1 100.19(6) . . ?
C1 Sn1 Cl1 113.29(8) . . ?
N1 Sn1 Sn2 40.81(6) . . ?
N2 Sn1 Sn2 40.91(6) . . ?
C1 Sn1 Sn2 147.09(8) . . ?
Cl1 Sn1 Sn2 99.137(18) . . ?
N1 Sn2 N2 81.14(8) . . ?
N1 Sn2 C25 121.59(9) . . ?
N2 Sn2 C25 117.56(9) . . ?
N1 Sn2 Cl2 109.82(7) . . ?
N2 Sn2 Cl2 111.33(6) . . ?
C25 Sn2 Cl2 111.91(7) . . ?
N1 Sn2 Sn1 40.78(6) . . ?
N2 Sn2 Sn1 40.99(6) . . ?
C25 Sn2 Sn1 124.96(7) . . ?
Cl2 Sn2 Sn1 123.105(19) . . ?
C49 N1 Sn1 130.21(18) . . ?
C49 N1 Sn2 130.71(18) . . ?
Sn1 N1 Sn2 98.41(9) . . ?
C57 N2 Sn2 128.85(17) . . ?
C57 N2 Sn1 130.70(17) . . ?
Sn2 N2 Sn1 98.10(9) . . ?
F3A C55A F1A 106.0(7) . . ?
F3A C55A F2A 105.7(7) . . ?
F1A C55A F2A 106.5(8) . . ?
F3A C55A C51 118.3(6) . . ?
F1A C55A C51 109.5(7) . . ?
F2A C55A C51 110.2(8) . . ?
F2B C55B F3B 106.5(8) . . ?
F2B C55B F1B 108.0(9) . . ?
F3B C55B F1B 104.8(8) . . ?
F2B C55B C51 108.8(8) . . ?
F3B C55B C51 117.7(8) . . ?
F1B C55B C51 110.6(10) . . ?
F1C C55C F2C 106.4(13) . . ?
F1C C55C F3C 106.6(13) . . ?
F2C C55C F3C 106.5(12) . . ?
F1C C55C C51 115(3) . . ?
F2C C55C C51 110(3) . . ?
F3C C55C C51 112(2) . . ?
F9A C63A F8A 109.1(12) . . ?
F9A C63A F7A 104.5(12) . . ?
F8A C63A F7A 104.6(11) . . ?
F9A C63A C59 113.3(12) . . ?
F8A C63A C59 113.4(13) . . ?
F7A C63A C59 111.3(11) . . ?
F9B C63B F8B 108.7(16) . . ?
F9B C63B F7B 103.8(16) . . ?
F8B C63B F7B 103.7(16) . . ?
F9B C63B C59 115.8(17) . . ?
F8B C63B C59 112.2(19) . . ?
F7B C63B C59 111.6(17) . . ?
F11A C64A F10A 107.4(3) . . ?
F11A C64A F12A 105.3(3) . . ?
F10A C64A F12A 106.0(3) . . ?
F11A C64A C61 113.9(3) . . ?
F10A C64A C61 111.8(3) . . ?
F12A C64A C61 111.9(3) . . ?
F11B C64B F10B 106.9(16) . . ?
F11B C64B F12B 105.6(16) . . ?
F10B C64B F12B 105.6(16) . . ?
F11B C64B C61 117(3) . . ?
F10B C64B C61 111(3) . . ?
F12B C64B C61 110(3) . . ?
C6 C1 C2 121.1(2) . . ?
C6 C1 Sn1 116.3(2) . . ?
C2 C1 Sn1 122.5(2) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C7 117.5(3) . . ?
C1 C2 C7 124.5(2) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C16 118.3(3) . . ?
C1 C6 C16 122.8(2) . . ?
C8 C7 C12 120.2(3) . . ?
C8 C7 C2 121.0(3) . . ?
C12 C7 C2 118.8(3) . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 C13 120.1(3) . . ?
C7 C8 C13 120.9(3) . . ?
C10 C9 C8 122.3(3) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 117.9(3) . . ?
C9 C10 C14 121.1(4) . . ?
C11 C10 C14 120.9(4) . . ?
C10 C11 C12 121.8(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 118.7(3) . . ?
C11 C12 C15 119.9(3) . . ?
C7 C12 C15 121.3(3) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.9(3) . . ?
C17 C16 C6 120.2(3) . . ?
C21 C16 C6 119.7(3) . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 C22 119.6(3) . . ?
C16 C17 C22 121.3(3) . . ?
C17 C18 C19 121.9(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 118.1(3) . . ?
C20 C19 C23 121.6(3) . . ?
C18 C19 C23 120.3(3) . . ?
C19 C20 C21 122.2(3) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C16 118.9(3) . . ?
C20 C21 C24 120.1(3) . . ?
C16 C21 C24 121.0(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 120.5(2) . . ?
C30 C25 Sn2 118.83(19) . . ?
C26 C25 Sn2 120.57(19) . . ?
C27 C26 C25 118.6(3) . . ?
C27 C26 C31 116.8(2) . . ?
C25 C26 C31 124.5(2) . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 118.9(3) . . ?
C29 C30 C40 115.8(2) . . ?
C25 C30 C40 125.2(2) . . ?
C36 C31 C32 120.3(3) . . ?
C36 C31 C26 121.3(3) . . ?
C32 C31 C26 117.8(3) . . ?
C33 C32 C31 118.6(3) . . ?
C33 C32 C37 120.9(3) . . ?
C31 C32 C37 120.5(3) . . ?
C34 C33 C32 122.2(3) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 118.3(3) . . ?
C33 C34 C38 120.6(3) . . ?
C35 C34 C38 121.2(4) . . ?
C34 C35 C36 122.0(3) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 118.6(3) . . ?
C35 C36 C39 119.7(3) . . ?
C31 C36 C39 121.7(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 119.9(3) . . ?
C45 C40 C30 119.9(3) . . ?
C41 C40 C30 119.4(3) . . ?
C42 C41 C40 119.1(3) . . ?
C42 C41 C46 119.9(3) . . ?
C40 C41 C46 121.0(3) . . ?
C43 C42 C41 121.8(3) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C42 118.1(3) . . ?
C44 C43 C47 121.5(3) . . ?
C42 C43 C47 120.3(3) . . ?
C43 C44 C45 122.1(3) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C40 118.9(3) . . ?
C44 C45 C48 119.7(3) . . ?
C40 C45 C48 121.3(3) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C49 C50 120.6(3) . . ?
N1 C49 C54 121.3(3) . . ?
C50 C49 C54 118.1(3) . . ?
C51 C50 C49 120.4(3) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C50 121.5(3) . . ?
C52 C51 C55B 109.8(4) . . ?
C50 C51 C55B 128.6(5) . . ?
C52 C51 C55C 123.0(13) . . ?
C50 C51 C55C 115.5(13) . . ?
C52 C51 C55A 124.9(4) . . ?
C50 C51 C55A 113.4(4) . . ?
C51 C52 C53 118.6(3) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
C52 C53 C54 121.0(3) . . ?
C52 C53 C56 120.6(3) . . ?
C54 C53 C56 118.3(3) . . ?
C53 C54 C49 120.5(3) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
F6 C56 F4 105.9(3) . . ?
F6 C56 F5 106.9(4) . . ?
F4 C56 F5 106.1(3) . . ?
F6 C56 C53 111.4(3) . . ?
F4 C56 C53 112.9(3) . . ?
F5 C56 C53 113.1(3) . . ?
N2 C57 C58 121.1(2) . . ?
N2 C57 C62 121.3(2) . . ?
C58 C57 C62 117.6(2) . . ?
C59 C58 C57 121.2(3) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C60 C59 C58 121.1(3) . . ?
C60 C59 C63B 119.1(11) . . ?
C58 C59 C63B 119.8(11) . . ?
C60 C59 C63A 119.2(7) . . ?
C58 C59 C63A 119.6(7) . . ?
C59 C60 C61 118.2(3) . . ?
C59 C60 H60 120.9 . . ?
C61 C60 H60 120.9 . . ?
C62 C61 C60 121.6(3) . . ?
C62 C61 C64B 128.3(16) . . ?
C60 C61 C64B 110.1(16) . . ?
C62 C61 C64A 119.9(3) . . ?
C60 C61 C64A 118.5(3) . . ?
C61 C62 C57 120.3(3) . . ?
C61 C62 H62 119.8 . . ?
C57 C62 H62 119.8 . . ?
C70 C65 C66 120.8(2) . . ?
C70 C65 Sn3 121.5(2) . . ?
C66 C65 Sn3 117.66(19) . . ?
N4 Sn3 N3 80.94(8) . . ?
N4 Sn3 C65 120.46(10) . . ?
N3 Sn3 C65 120.86(10) . . ?
N4 Sn3 Cl3 111.42(6) . . ?
N3 Sn3 Cl3 110.76(6) . . ?
C65 Sn3 Cl3 109.67(8) . . ?
N4 Sn3 Sn4 40.81(6) . . ?
N3 Sn3 Sn4 40.78(6) . . ?
C65 Sn3 Sn4 126.44(8) . . ?
Cl3 Sn3 Sn4 123.883(19) . . ?
N3 Sn4 N4 81.01(8) . . ?
N3 Sn4 C89 124.82(9) . . ?
N4 Sn4 C89 127.86(9) . . ?
N3 Sn4 Cl4 100.96(6) . . ?
N4 Sn4 Cl4 102.73(6) . . ?
C89 Sn4 Cl4 113.05(8) . . ?
N3 Sn4 Sn3 40.84(6) . . ?
N4 Sn4 Sn3 40.82(6) . . ?
C89 Sn4 Sn3 146.83(8) . . ?
Cl4 Sn4 Sn3 100.004(18) . . ?
C113 N3 Sn4 129.05(17) . . ?
C113 N3 Sn3 130.75(17) . . ?
Sn4 N3 Sn3 98.38(9) . . ?
C121 N4 Sn4 130.08(17) . . ?
C121 N4 Sn3 130.93(17) . . ?
Sn4 N4 Sn3 98.37(9) . . ?
F13A C119 F15A 107.3(11) . . ?
F13A C119 F14A 106.5(10) . . ?
F15A C119 F14A 105.9(10) . . ?
F13A C119 C115 113.5(11) . . ?
F15A C119 C115 110.5(11) . . ?
F14A C119 C115 112.8(10) . . ?
F13B C130 F15B 106.5(18) . . ?
F13B C130 F14B 106.1(17) . . ?
F15B C130 F14B 105.9(17) . . ?
F13B C130 C115 112.2(18) . . ?
F15B C130 C115 113(2) . . ?
F14B C130 C115 113(2) . . ?
F16A C12A F17A 111.7(10) . . ?
F16A C12A F18A 109.8(10) . . ?
F17A C12A F18A 105.4(9) . . ?
F16A C12A C117 117.4(9) . . ?
F17A C12A C117 108.1(8) . . ?
F18A C12A C117 103.5(8) . . ?
F16B C12B F17B 102.6(9) . . ?
F16B C12B F18B 109.5(10) . . ?
F17B C12B F18B 105.5(10) . . ?
F16B C12B C117 116.3(9) . . ?
F17B C12B C117 109.6(9) . . ?
F18B C12B C117 112.3(9) . . ?
F16C C12C F17C 103.6(10) . . ?
F16C C12C F18C 104.6(10) . . ?
F17C C12C F18C 107.5(10) . . ?
F16C C12C C117 110.8(9) . . ?
F17C C12C C117 117.2(10) . . ?
F18C C12C C117 112.1(9) . . ?
F16D C12D F17D 109.0(10) . . ?
F16D C12D F18D 100.7(9) . . ?
F17D C12D F18D 109.1(10) . . ?
F16D C12D C117 113.7(9) . . ?
F17D C12D C117 116.3(8) . . ?
F18D C12D C117 106.7(9) . . ?
F19A C127 F20A 107.6(7) . . ?
F19A C127 F21A 106.0(7) . . ?
F20A C127 F21A 104.5(7) . . ?
F19A C127 C123 112.4(7) . . ?
F20A C127 C123 112.4(6) . . ?
F21A C127 C123 113.4(7) . . ?
F19B C129 F20B 104.3(13) . . ?
F19B C129 F21B 103.3(13) . . ?
F20B C129 F21B 105.1(13) . . ?
F19B C129 C123 111.9(14) . . ?
F20B C129 C123 114.5(13) . . ?
F21B C129 C123 116.5(13) . . ?
F23A C128 F22A 108.2(13) . . ?
F23A C128 F24A 106.7(13) . . ?
F22A C128 F24A 104.3(12) . . ?
F23A C128 C125 117.7(12) . . ?
F22A C128 C125 112.0(10) . . ?
F24A C128 C125 107.0(12) . . ?
F34B C131 F23B 105.8(12) . . ?
F34B C131 F25B 107.0(11) . . ?
F23B C131 F25B 103.4(9) . . ?
F34B C131 C125 118.6(11) . . ?
F23B C131 C125 108.6(9) . . ?
F25B C131 C125 112.2(9) . . ?
C67 C66 C65 118.5(3) . . ?
C67 C66 C71 116.4(3) . . ?
C65 C66 C71 125.1(2) . . ?
C68 C67 C66 121.1(3) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C69 C68 C67 119.7(3) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C68 C69 C70 121.5(3) . . ?
C68 C69 H69 119.3 . . ?
C70 C69 H69 119.3 . . ?
C69 C70 C65 118.3(3) . . ?
C69 C70 C80 115.9(3) . . ?
C65 C70 C80 125.8(2) . . ?
C72 C71 C76 119.9(3) . . ?
C72 C71 C66 120.0(3) . . ?
C76 C71 C66 119.4(3) . . ?
C73 C72 C71 119.1(3) . . ?
C73 C72 C77 119.9(3) . . ?
C71 C72 C77 120.9(3) . . ?
C72 C73 C74 122.0(3) . . ?
C72 C73 H72 119.0 . . ?
C74 C73 H72 119.0 . . ?
C75 C74 C73 118.0(3) . . ?
C75 C74 C78 121.4(3) . . ?
C73 C74 C78 120.6(3) . . ?
C74 C75 C76 122.1(3) . . ?
C74 C75 H74 119.0 . . ?
C76 C75 H74 119.0 . . ?
C75 C76 C71 118.9(3) . . ?
C75 C76 C79 119.9(3) . . ?
C71 C76 C79 121.1(3) . . ?
C72 C77 H76A 109.5 . . ?
C72 C77 H76B 109.5 . . ?
H76A C77 H76B 109.5 . . ?
C72 C77 H76C 109.5 . . ?
H76A C77 H76C 109.5 . . ?
H76B C77 H76C 109.5 . . ?
C74 C78 H77A 109.5 . . ?
C74 C78 H77B 109.5 . . ?
H77A C78 H77B 109.5 . . ?
C74 C78 H77C 109.5 . . ?
H77A C78 H77C 109.5 . . ?
H77B C78 H77C 109.5 . . ?
C76 C79 H78A 109.5 . . ?
C76 C79 H78B 109.5 . . ?
H78A C79 H78B 109.5 . . ?
C76 C79 H78C 109.5 . . ?
H78A C79 H78C 109.5 . . ?
H78B C79 H78C 109.5 . . ?
C81 C80 C85 120.0(3) . . ?
C81 C80 C70 120.6(3) . . ?
C85 C80 C70 118.4(3) . . ?
C82 C81 C80 118.9(3) . . ?
C82 C81 C86 119.3(3) . . ?
C80 C81 C86 121.9(3) . . ?
C83 C82 C81 121.9(3) . . ?
C83 C82 H81 119.1 . . ?
C81 C82 H81 119.1 . . ?
C84 C83 C82 118.3(3) . . ?
C84 C83 C87 121.4(4) . . ?
C82 C83 C87 120.3(4) . . ?
C83 C84 C85 122.2(3) . . ?
C83 C84 H83 118.9 . . ?
C85 C84 H83 118.9 . . ?
C84 C85 C80 118.6(3) . . ?
C84 C85 C88 120.1(3) . . ?
C80 C85 C88 121.2(3) . . ?
C81 C86 H85A 109.5 . . ?
C81 C86 H85B 109.5 . . ?
H85A C86 H85B 109.5 . . ?
C81 C86 H85C 109.5 . . ?
H85A C86 H85C 109.5 . . ?
H85B C86 H85C 109.5 . . ?
C83 C87 H86A 109.5 . . ?
C83 C87 H86B 109.5 . . ?
H86A C87 H86B 109.5 . . ?
C83 C87 H86C 109.5 . . ?
H86A C87 H86C 109.5 . . ?
H86B C87 H86C 109.5 . . ?
C85 C88 H87A 109.5 . . ?
C85 C88 H87B 109.5 . . ?
H87A C88 H87B 109.5 . . ?
C85 C88 H87C 109.5 . . ?
H87A C88 H87C 109.5 . . ?
H87B C88 H87C 109.5 . . ?
C90 C89 C94 121.1(2) . . ?
C90 C89 Sn4 115.83(19) . . ?
C94 C89 Sn4 122.9(2) . . ?
C91 C90 C89 118.8(3) . . ?
C91 C90 C95 118.3(3) . . ?
C89 C90 C95 122.9(2) . . ?
C92 C91 C90 120.6(3) . . ?
C92 C91 H90 119.7 . . ?
C90 C91 H90 119.7 . . ?
C91 C92 C93 120.3(3) . . ?
C91 C92 H91 119.9 . . ?
C93 C92 H91 119.9 . . ?
C92 C93 C94 121.6(3) . . ?
C92 C93 H92 119.2 . . ?
C94 C93 H92 119.2 . . ?
C93 C94 C89 117.5(3) . . ?
C93 C94 C104 118.1(3) . . ?
C89 C94 C104 124.4(2) . . ?
C96 C95 C100 119.7(3) . . ?
C96 C95 C90 120.8(3) . . ?
C100 C95 C90 119.3(2) . . ?
C97 C96 C95 119.1(3) . . ?
C97 C96 C101 119.6(3) . . ?
C95 C96 C101 121.1(3) . . ?
C98 C97 C96 122.1(3) . . ?
C98 C97 H96 119.0 . . ?
C96 C97 H96 119.0 . . ?
C97 C98 C99 117.9(3) . . ?
C97 C98 C102 120.8(3) . . ?
C99 C98 C102 121.3(3) . . ?
C100 C99 C98 121.9(3) . . ?
C100 C99 H98 119.0 . . ?
C98 C99 H98 119.0 . . ?
C99 C100 C95 119.3(3) . . ?
C99 C100 C103 120.2(3) . . ?
C95 C100 C103 120.5(3) . . ?
C96 C101 H10A 109.5 . . ?
C96 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C96 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C98 C102 H10D 109.5 . . ?
C98 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C98 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C100 C103 H10G 109.5 . . ?
C100 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C100 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C105 C104 C109 120.9(3) . . ?
C105 C104 C94 119.8(3) . . ?
C109 C104 C94 119.2(3) . . ?
C106 C105 C104 118.4(3) . . ?
C106 C105 C110 120.3(3) . . ?
C104 C105 C110 121.2(3) . . ?
C107 C106 C105 122.2(3) . . ?
C107 C106 H105 118.9 . . ?
C105 C106 H105 118.9 . . ?
C106 C107 C108 118.2(3) . . ?
C106 C107 C111 121.0(3) . . ?
C108 C107 C111 120.8(3) . . ?
C107 C108 C109 121.9(3) . . ?
C107 C108 H107 119.0 . . ?
C109 C108 H107 119.0 . . ?
C108 C109 C104 118.3(3) . . ?
C108 C109 C112 119.8(3) . . ?
C104 C109 C112 121.9(3) . . ?
C105 C110 H10J 109.5 . . ?
C105 C110 H10K 109.5 . . ?
H10J C110 H10K 109.5 . . ?
C105 C110 H10L 109.5 . . ?
H10J C110 H10L 109.5 . . ?
H10K C110 H10L 109.5 . . ?
C107 C111 H11A 109.5 . . ?
C107 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C107 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C109 C112 H11D 109.5 . . ?
C109 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C109 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
N3 C113 C118 120.6(2) . . ?
N3 C113 C114 121.6(2) . . ?
C118 C113 C114 117.8(3) . . ?
C115 C114 C113 120.7(3) . . ?
C115 C114 H113 119.6 . . ?
C113 C114 H113 119.6 . . ?
C116 C115 C114 121.4(3) . . ?
C116 C115 C130 115.5(13) . . ?
C114 C115 C130 123.0(12) . . ?
C116 C115 C119 120.7(6) . . ?
C114 C115 C119 117.9(6) . . ?
C115 C116 C117 118.5(3) . . ?
C115 C116 H115 120.8 . . ?
C117 C116 H115 120.8 . . ?
C116 C117 C118 121.0(3) . . ?
C116 C117 C12B 116.9(5) . . ?
C118 C117 C12B 122.1(5) . . ?
C116 C117 C12C 113.8(5) . . ?
C118 C117 C12C 124.6(5) . . ?
C116 C117 C12D 122.0(5) . . ?
C118 C117 C12D 116.1(5) . . ?
C116 C117 C12A 124.3(5) . . ?
C118 C117 C12A 114.7(5) . . ?
C117 C118 C113 120.7(3) . . ?
C117 C118 H117 119.7 . . ?
C113 C118 H117 119.7 . . ?
N4 C121 C126 120.9(2) . . ?
N4 C121 C122 121.1(2) . . ?
C126 C121 C122 117.9(2) . . ?
C123 C122 C121 120.6(3) . . ?
C123 C122 H121 119.7 . . ?
C121 C122 H121 119.7 . . ?
C122 C123 C124 121.7(3) . . ?
C122 C123 C129 115.9(8) . . ?
C124 C123 C129 122.5(8) . . ?
C122 C123 C127 119.9(5) . . ?
C124 C123 C127 118.4(5) . . ?
C123 C124 C125 118.0(3) . . ?
C123 C124 H123 121.0 . . ?
C125 C124 H123 121.0 . . ?
C124 C125 C126 121.1(3) . . ?
C124 C125 C131 117.0(5) . . ?
C126 C125 C131 121.8(5) . . ?
C124 C125 C128 122.3(6) . . ?
C126 C125 C128 116.2(6) . . ?
C125 C126 C121 120.6(3) . . ?
C125 C126 H125 119.7 . . ?
C121 C126 H125 119.7 . . ?

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
C6 C1 C2 C3 1.2(4) . . . . ?
Sn1 C1 C2 C3 -176.2(2) . . . . ?
C6 C1 C2 C7 -175.5(3) . . . . ?
Sn1 C1 C2 C7 7.1(4) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C7 C2 C3 C4 176.5(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C4 C5 C6 C16 -177.3(3) . . . . ?
C2 C1 C6 C5 -1.1(4) . . . . ?
Sn1 C1 C6 C5 176.5(2) . . . . ?
C2 C1 C6 C16 176.4(3) . . . . ?
Sn1 C1 C6 C16 -6.1(4) . . . . ?
C3 C2 C7 C8 79.9(4) . . . . ?
C1 C2 C7 C8 -103.4(3) . . . . ?
C3 C2 C7 C12 -96.4(3) . . . . ?
C1 C2 C7 C12 80.3(4) . . . . ?
C12 C7 C8 C9 -1.3(4) . . . . ?
C2 C7 C8 C9 -177.5(3) . . . . ?
C12 C7 C8 C13 -179.8(3) . . . . ?
C2 C7 C8 C13 3.9(4) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C13 C8 C9 C10 179.1(3) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C8 C9 C10 C14 -180.0(3) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C14 C10 C11 C12 179.8(3) . . . . ?
C10 C11 C12 C7 -0.2(5) . . . . ?
C10 C11 C12 C15 179.3(3) . . . . ?
C8 C7 C12 C11 1.1(4) . . . . ?
C2 C7 C12 C11 177.5(3) . . . . ?
C8 C7 C12 C15 -178.4(3) . . . . ?
C2 C7 C12 C15 -2.1(4) . . . . ?
C5 C6 C16 C17 -78.4(4) . . . . ?
C1 C6 C16 C17 104.1(3) . . . . ?
C5 C6 C16 C21 96.5(3) . . . . ?
C1 C6 C16 C21 -80.9(4) . . . . ?
C21 C16 C17 C18 2.7(4) . . . . ?
C6 C16 C17 C18 177.6(3) . . . . ?
C21 C16 C17 C22 -174.4(3) . . . . ?
C6 C16 C17 C22 0.5(4) . . . . ?
C16 C17 C18 C19 -2.5(4) . . . . ?
C22 C17 C18 C19 174.7(3) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C17 C18 C19 C23 -178.2(3) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C23 C19 C20 C21 179.9(3) . . . . ?
C19 C20 C21 C16 -1.0(4) . . . . ?
C19 C20 C21 C24 -178.1(3) . . . . ?
C17 C16 C21 C20 -1.0(4) . . . . ?
C6 C16 C21 C20 -175.9(3) . . . . ?
C17 C16 C21 C24 176.1(3) . . . . ?
C6 C16 C21 C24 1.2(4) . . . . ?
C30 C25 C26 C27 2.4(4) . . . . ?
Sn2 C25 C26 C27 -173.7(2) . . . . ?
C30 C25 C26 C31 -172.7(3) . . . . ?
Sn2 C25 C26 C31 11.2(4) . . . . ?
C25 C26 C27 C28 -1.7(5) . . . . ?
C31 C26 C27 C28 173.7(3) . . . . ?
C26 C27 C28 C29 -0.5(5) . . . . ?
C27 C28 C29 C30 2.2(5) . . . . ?
C28 C29 C30 C25 -1.5(5) . . . . ?
C28 C29 C30 C40 -179.0(3) . . . . ?
C26 C25 C30 C29 -0.8(4) . . . . ?
Sn2 C25 C30 C29 175.4(2) . . . . ?
C26 C25 C30 C40 176.5(3) . . . . ?
Sn2 C25 C30 C40 -7.3(4) . . . . ?
C27 C26 C31 C36 90.1(3) . . . . ?
C25 C26 C31 C36 -94.8(3) . . . . ?
C27 C26 C31 C32 -81.0(3) . . . . ?
C25 C26 C31 C32 94.2(3) . . . . ?
C36 C31 C32 C33 1.0(4) . . . . ?
C26 C31 C32 C33 172.1(3) . . . . ?
C36 C31 C32 C37 -176.0(3) . . . . ?
C26 C31 C32 C37 -4.9(4) . . . . ?
C31 C32 C33 C34 -1.8(5) . . . . ?
C37 C32 C33 C34 175.2(3) . . . . ?
C32 C33 C34 C35 1.5(5) . . . . ?
C32 C33 C34 C38 -177.5(3) . . . . ?
C33 C34 C35 C36 -0.4(4) . . . . ?
C38 C34 C35 C36 178.6(3) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
C34 C35 C36 C39 -179.5(3) . . . . ?
C32 C31 C36 C35 0.1(4) . . . . ?
C26 C31 C36 C35 -170.7(2) . . . . ?
C32 C31 C36 C39 179.2(2) . . . . ?
C26 C31 C36 C39 8.4(4) . . . . ?
C29 C30 C40 C45 87.8(3) . . . . ?
C25 C30 C40 C45 -89.6(3) . . . . ?
C29 C30 C40 C41 -81.6(3) . . . . ?
C25 C30 C40 C41 101.0(3) . . . . ?
C45 C40 C41 C42 -1.6(4) . . . . ?
C30 C40 C41 C42 167.8(2) . . . . ?
C45 C40 C41 C46 -180.0(2) . . . . ?
C30 C40 C41 C46 -10.6(4) . . . . ?
C40 C41 C42 C43 -1.3(4) . . . . ?
C46 C41 C42 C43 177.0(3) . . . . ?
C41 C42 C43 C44 3.7(4) . . . . ?
C41 C42 C43 C47 -174.3(3) . . . . ?
C42 C43 C44 C45 -3.1(4) . . . . ?
C47 C43 C44 C45 174.8(3) . . . . ?
C43 C44 C45 C40 0.3(4) . . . . ?
C43 C44 C45 C48 -177.4(3) . . . . ?
C41 C40 C45 C44 2.1(4) . . . . ?
C30 C40 C45 C44 -167.2(2) . . . . ?
C41 C40 C45 C48 179.7(2) . . . . ?
C30 C40 C45 C48 10.4(4) . . . . ?
Sn1 N1 C49 C50 -40.8(4) . . . . ?
Sn2 N1 C49 C50 150.6(2) . . . . ?
Sn1 N1 C49 C54 138.6(2) . . . . ?
Sn2 N1 C49 C54 -29.9(4) . . . . ?
N1 C49 C50 C51 179.1(3) . . . . ?
C54 C49 C50 C51 -0.4(4) . . . . ?
C49 C50 C51 C52 -0.8(5) . . . . ?
C49 C50 C51 C55B -177.4(6) . . . . ?
C49 C50 C51 C55C -179.7(15) . . . . ?
C49 C50 C51 C55A 173.5(4) . . . . ?
F2B C55B C51 C52 -158.2(8) . . . . ?
F3B C55B C51 C52 -37.1(10) . . . . ?
F1B C55B C51 C52 83.3(8) . . . . ?
F2B C55B C51 C50 18.7(10) . . . . ?
F3B C55B C51 C50 139.9(7) . . . . ?
F1B C55B C51 C50 -99.7(9) . . . . ?
F1C C55C C51 C52 118(2) . . . . ?
F2C C55C C51 C52 -122(3) . . . . ?
F3C C55C C51 C52 -4(3) . . . . ?
F1C C55C C51 C50 -63(3) . . . . ?
F2C C55C C51 C50 57(3) . . . . ?
F3C C55C C51 C50 175(2) . . . . ?
F3A C55A C51 C52 154.5(6) . . . . ?
F1A C55A C51 C52 -84.0(8) . . . . ?
F2A C55A C51 C52 32.9(9) . . . . ?
F3A C55A C51 C50 -19.5(8) . . . . ?
F1A C55A C51 C50 102.0(7) . . . . ?
F2A C55A C51 C50 -141.1(7) . . . . ?
C50 C51 C52 C53 1.1(5) . . . . ?
C55B C51 C52 C53 178.3(5) . . . . ?
C55C C51 C52 C53 179.9(16) . . . . ?
C55A C51 C52 C53 -172.5(4) . . . . ?
C51 C52 C53 C54 -0.2(5) . . . . ?
C51 C52 C53 C56 -176.9(3) . . . . ?
C52 C53 C54 C49 -1.0(4) . . . . ?
C56 C53 C54 C49 175.8(3) . . . . ?
N1 C49 C54 C53 -178.2(3) . . . . ?
C50 C49 C54 C53 1.3(4) . . . . ?
C52 C53 C56 F6 98.1(4) . . . . ?
C54 C53 C56 F6 -78.7(4) . . . . ?
C52 C53 C56 F4 -20.9(5) . . . . ?
C54 C53 C56 F4 162.3(3) . . . . ?
C52 C53 C56 F5 -141.4(3) . . . . ?
C54 C53 C56 F5 41.8(4) . . . . ?
Sn2 N2 C57 C58 28.8(3) . . . . ?
Sn1 N2 C57 C58 -129.8(2) . . . . ?
Sn2 N2 C57 C62 -152.96(19) . . . . ?
Sn1 N2 C57 C62 48.4(3) . . . . ?
N2 C57 C58 C59 175.7(2) . . . . ?
C62 C57 C58 C59 -2.5(4) . . . . ?
C57 C58 C59 C60 0.8(4) . . . . ?
C57 C58 C59 C63B -177.9(14) . . . . ?
C57 C58 C59 C63A -175.8(9) . . . . ?
F9B C63B C59 C60 153.9(19) . . . . ?
F8B C63B C59 C60 -80(3) . . . . ?
F7B C63B C59 C60 36(3) . . . . ?
F9B C63B C59 C58 -27(3) . . . . ?
F8B C63B C59 C58 98(2) . . . . ?
F7B C63B C59 C58 -145.7(18) . . . . ?
F9A C63A C59 C60 -53.3(16) . . . . ?
F8A C63A C59 C60 71.7(16) . . . . ?
F7A C63A C59 C60 -170.8(11) . . . . ?
F9A C63A C59 C58 123.3(12) . . . . ?
F8A C63A C59 C58 -111.6(15) . . . . ?
F7A C63A C59 C58 5.9(19) . . . . ?
C58 C59 C60 C61 0.9(4) . . . . ?
C63B C59 C60 C61 179.6(14) . . . . ?
C63A C59 C60 C61 177.5(9) . . . . ?
C59 C60 C61 C62 -0.8(4) . . . . ?
C59 C60 C61 C64B -176.9(15) . . . . ?
C59 C60 C61 C64A 178.1(3) . . . . ?
F11B C64B C61 C62 149(2) . . . . ?
F10B C64B C61 C62 26(3) . . . . ?
F12B C64B C61 C62 -91(3) . . . . ?
F11B C64B C61 C60 -36(3) . . . . ?
F10B C64B C61 C60 -158.4(19) . . . . ?
F12B C64B C61 C60 85(2) . . . . ?
F11A C64A C61 C62 -3.2(5) . . . . ?
F10A C64A C61 C62 -125.2(4) . . . . ?
F12A C64A C61 C62 116.1(4) . . . . ?
F11A C64A C61 C60 177.9(3) . . . . ?
F10A C64A C61 C60 55.9(5) . . . . ?
F12A C64A C61 C60 -62.8(4) . . . . ?
C60 C61 C62 C57 -1.0(4) . . . . ?
C64B C61 C62 C57 174.4(18) . . . . ?
C64A C61 C62 C57 -179.9(3) . . . . ?
N2 C57 C62 C61 -175.6(2) . . . . ?
C58 C57 C62 C61 2.6(4) . . . . ?
C70 C65 C66 C67 -0.5(5) . . . . ?
Sn3 C65 C66 C67 178.0(3) . . . . ?
C70 C65 C66 C71 178.0(3) . . . . ?
Sn3 C65 C66 C71 -3.6(4) . . . . ?
C65 C66 C67 C68 -1.4(6) . . . . ?
C71 C66 C67 C68 180.0(4) . . . . ?
C66 C67 C68 C69 1.5(7) . . . . ?
C67 C68 C69 C70 0.4(7) . . . . ?
C68 C69 C70 C65 -2.3(6) . . . . ?
C68 C69 C70 C80 175.1(4) . . . . ?
C66 C65 C70 C69 2.3(5) . . . . ?
Sn3 C65 C70 C69 -176.1(3) . . . . ?
C66 C65 C70 C80 -174.7(3) . . . . ?
Sn3 C65 C70 C80 6.8(4) . . . . ?
C67 C66 C71 C72 -86.6(4) . . . . ?
C65 C66 C71 C72 94.9(4) . . . . ?
C67 C66 C71 C76 83.6(4) . . . . ?
C65 C66 C71 C76 -94.9(4) . . . . ?
C76 C71 C72 C73 -1.4(4) . . . . ?
C66 C71 C72 C73 168.7(3) . . . . ?
C76 C71 C72 C77 -178.7(3) . . . . ?
C66 C71 C72 C77 -8.5(4) . . . . ?
C71 C72 C73 C74 -1.1(4) . . . . ?
C77 C72 C73 C74 176.2(3) . . . . ?
C72 C73 C74 C75 3.1(5) . . . . ?
C72 C73 C74 C78 -174.3(3) . . . . ?
C73 C74 C75 C76 -2.7(5) . . . . ?
C78 C74 C75 C76 174.7(3) . . . . ?
C74 C75 C76 C71 0.3(4) . . . . ?
C74 C75 C76 C79 -176.5(3) . . . . ?
C72 C71 C76 C75 1.8(4) . . . . ?
C66 C71 C76 C75 -168.4(3) . . . . ?
C72 C71 C76 C79 178.6(3) . . . . ?
C66 C71 C76 C79 8.4(4) . . . . ?
C69 C70 C80 C81 91.7(4) . . . . ?
C65 C70 C80 C81 -91.2(4) . . . . ?
C69 C70 C80 C85 -77.3(4) . . . . ?
C65 C70 C80 C85 99.8(3) . . . . ?
C85 C80 C81 C82 1.0(4) . . . . ?
C70 C80 C81 C82 -167.8(2) . . . . ?
C85 C80 C81 C86 -179.5(2) . . . . ?
C70 C80 C81 C86 11.7(4) . . . . ?
C80 C81 C82 C83 -0.3(4) . . . . ?
C86 C81 C82 C83 -179.8(3) . . . . ?
C81 C82 C83 C84 -1.2(5) . . . . ?
C81 C82 C83 C87 178.3(3) . . . . ?
C82 C83 C84 C85 2.0(5) . . . . ?
C87 C83 C84 C85 -177.5(3) . . . . ?
C83 C84 C85 C80 -1.2(4) . . . . ?
C83 C84 C85 C88 176.0(3) . . . . ?
C81 C80 C85 C84 -0.3(4) . . . . ?
C70 C80 C85 C84 168.8(3) . . . . ?
C81 C80 C85 C88 -177.5(3) . . . . ?
C70 C80 C85 C88 -8.4(4) . . . . ?
C94 C89 C90 C91 2.6(4) . . . . ?
Sn4 C89 C90 C91 -172.8(2) . . . . ?
C94 C89 C90 C95 -178.6(3) . . . . ?
Sn4 C89 C90 C95 6.0(4) . . . . ?
C89 C90 C91 C92 -0.1(4) . . . . ?
C95 C90 C91 C92 -178.9(3) . . . . ?
C90 C91 C92 C93 -1.9(5) . . . . ?
C91 C92 C93 C94 1.4(5) . . . . ?
C92 C93 C94 C89 1.0(5) . . . . ?
C92 C93 C94 C104 -178.9(3) . . . . ?
C90 C89 C94 C93 -3.0(4) . . . . ?
Sn4 C89 C94 C93 172.0(2) . . . . ?
C90 C89 C94 C104 176.9(3) . . . . ?
Sn4 C89 C94 C104 -8.1(4) . . . . ?
C91 C90 C95 C96 -96.0(3) . . . . ?
C89 C90 C95 C96 85.2(3) . . . . ?
C91 C90 C95 C100 78.5(3) . . . . ?
C89 C90 C95 C100 -100.3(3) . . . . ?
C100 C95 C96 C97 1.9(4) . . . . ?
C90 C95 C96 C97 176.3(2) . . . . ?
C100 C95 C96 C101 -173.4(2) . . . . ?
C90 C95 C96 C101 1.0(4) . . . . ?
C95 C96 C97 C98 -1.2(4) . . . . ?
C101 C96 C97 C98 174.1(3) . . . . ?
C96 C97 C98 C99 0.1(4) . . . . ?
C96 C97 C98 C102 -178.8(3) . . . . ?
C97 C98 C99 C100 0.4(4) . . . . ?
C102 C98 C99 C100 179.3(3) . . . . ?
C98 C99 C100 C95 0.2(4) . . . . ?
C98 C99 C100 C103 -176.2(3) . . . . ?
C96 C95 C100 C99 -1.4(4) . . . . ?
C90 C95 C100 C99 -175.9(3) . . . . ?
C96 C95 C100 C103 175.0(3) . . . . ?
C90 C95 C100 C103 0.5(4) . . . . ?
C93 C94 C104 C105 -81.5(4) . . . . ?
C89 C94 C104 C105 98.6(3) . . . . ?
C93 C94 C104 C109 94.8(3) . . . . ?
C89 C94 C104 C109 -85.1(4) . . . . ?
C109 C104 C105 C106 1.2(4) . . . . ?
C94 C104 C105 C106 177.5(3) . . . . ?
C109 C104 C105 C110 -179.8(3) . . . . ?
C94 C104 C105 C110 -3.5(4) . . . . ?
C104 C105 C106 C107 0.0(5) . . . . ?
C110 C105 C106 C107 -179.0(3) . . . . ?
C105 C106 C107 C108 -0.8(5) . . . . ?
C105 C106 C107 C111 179.2(3) . . . . ?
C106 C107 C108 C109 0.5(5) . . . . ?
C111 C107 C108 C109 -179.5(3) . . . . ?
C107 C108 C109 C104 0.6(4) . . . . ?
C107 C108 C109 C112 -179.1(3) . . . . ?
C105 C104 C109 C108 -1.5(4) . . . . ?
C94 C104 C109 C108 -177.8(3) . . . . ?
C105 C104 C109 C112 178.2(3) . . . . ?
C94 C104 C109 C112 1.9(4) . . . . ?
Sn4 N3 C113 C118 44.9(3) . . . . ?
Sn3 N3 C113 C118 -153.8(2) . . . . ?
Sn4 N3 C113 C114 -132.6(2) . . . . ?
Sn3 N3 C113 C114 28.6(4) . . . . ?
N3 C113 C114 C115 175.5(3) . . . . ?
C118 C113 C114 C115 -2.1(4) . . . . ?
C113 C114 C115 C116 0.9(4) . . . . ?
C113 C114 C115 C130 -175.5(14) . . . . ?
C113 C114 C115 C119 -175.4(7) . . . . ?
F13B C130 C115 C116 45(3) . . . . ?
F15B C130 C115 C116 165(3) . . . . ?
F14B C130 C115 C116 -75(3) . . . . ?
F13B C130 C115 C114 -139(2) . . . . ?
F15B C130 C115 C114 -19(3) . . . . ?
F14B C130 C115 C114 101(3) . . . . ?
F13A C119 C115 C116 -174.0(9) . . . . ?
F15A C119 C115 C116 -53.5(15) . . . . ?
F14A C119 C115 C116 64.8(15) . . . . ?
F13A C119 C115 C114 2.3(14) . . . . ?
F15A C119 C115 C114 122.8(12) . . . . ?
F14A C119 C115 C114 -118.9(11) . . . . ?
C114 C115 C116 C117 0.5(5) . . . . ?
C130 C115 C116 C117 177.2(13) . . . . ?
C119 C115 C116 C117 176.7(8) . . . . ?
C115 C116 C117 C118 -0.6(5) . . . . ?
C115 C116 C117 C12B 179.8(6) . . . . ?
C115 C116 C117 C12C 170.5(6) . . . . ?
C115 C116 C117 C12D -169.0(6) . . . . ?
C115 C116 C117 C12A 177.3(5) . . . . ?
F16B C12B C117 C116 126.2(9) . . . . ?
F17B C12B C117 C116 -118.0(8) . . . . ?
F18B C12B C117 C116 -1.1(11) . . . . ?
F16B C12B C117 C118 -53.4(11) . . . . ?
F17B C12B C117 C118 62.4(10) . . . . ?
F18B C12B C117 C118 179.4(7) . . . . ?
F16C C12C C117 C116 165.3(8) . . . . ?
F17C C12C C117 C116 -76.2(11) . . . . ?
F18C C12C C117 C116 48.8(10) . . . . ?
F16C C12C C117 C118 -24.0(12) . . . . ?
F17C C12C C117 C118 94.6(11) . . . . ?
F18C C12C C117 C118 -140.4(8) . . . . ?
F16D C12D C117 C116 -26.8(11) . . . . ?
F17D C12D C117 C116 101.1(10) . . . . ?
F18D C12D C117 C116 -136.9(8) . . . . ?
F16D C12D C117 C118 164.3(7) . . . . ?
F17D C12D C117 C118 -67.8(11) . . . . ?
F18D C12D C117 C118 54.2(10) . . . . ?
F16A C12A C117 C116 -155.7(8) . . . . ?
F17A C12A C117 C116 -28.2(10) . . . . ?
F18A C12A C117 C116 83.2(8) . . . . ?
F16A C12A C117 C118 22.4(11) . . . . ?
F17A C12A C117 C118 149.8(7) . . . . ?
F18A C12A C117 C118 -98.7(8) . . . . ?
C116 C117 C118 C113 -0.7(5) . . . . ?
C12B C117 C118 C113 178.9(6) . . . . ?
C12C C117 C118 C113 -170.8(6) . . . . ?
C12D C117 C118 C113 168.4(5) . . . . ?
C12A C117 C118 C113 -178.8(5) . . . . ?
N3 C113 C118 C117 -175.7(3) . . . . ?
C114 C113 C118 C117 2.0(4) . . . . ?
Sn4 N4 C121 C126 -37.7(3) . . . . ?
Sn3 N4 C121 C126 153.5(2) . . . . ?
Sn4 N4 C121 C122 140.4(2) . . . . ?
Sn3 N4 C121 C122 -28.5(4) . . . . ?
N4 C121 C122 C123 -176.5(2) . . . . ?
C126 C121 C122 C123 1.6(4) . . . . ?
C121 C122 C123 C124 -0.3(4) . . . . ?
C121 C122 C123 C129 -180.0(9) . . . . ?
C121 C122 C123 C127 176.7(5) . . . . ?
F19B C129 C123 C122 -87.2(16) . . . . ?
F20B C129 C123 C122 154.5(13) . . . . ?
F21B C129 C123 C122 31.3(19) . . . . ?
F19B C129 C123 C124 93.2(15) . . . . ?
F20B C129 C123 C124 -25(2) . . . . ?
F21B C129 C123 C124 -148.3(12) . . . . ?
F19A C127 C123 C122 87.1(8) . . . . ?
F20A C127 C123 C122 -34.5(10) . . . . ?
F21A C127 C123 C122 -152.8(6) . . . . ?
F19A C127 C123 C124 -95.7(8) . . . . ?
F20A C127 C123 C124 142.6(6) . . . . ?
F21A C127 C123 C124 24.4(10) . . . . ?
C122 C123 C124 C125 -0.8(4) . . . . ?
C129 C123 C124 C125 178.8(10) . . . . ?
C127 C123 C124 C125 -177.9(5) . . . . ?
C123 C124 C125 C126 0.6(4) . . . . ?
C123 C124 C125 C131 -177.8(6) . . . . ?
C123 C124 C125 C128 173.5(6) . . . . ?
F34B C131 C125 C124 33.4(13) . . . . ?
F23B C131 C125 C124 -87.3(11) . . . . ?
F25B C131 C125 C124 159.0(13) . . . . ?
F34B C131 C125 C126 -145.0(12) . . . . ?
F23B C131 C125 C126 94.3(15) . . . . ?
F25B C131 C125 C126 -19.4(17) . . . . ?
F23A C128 C125 C124 -96.3(12) . . . . ?
F22A C128 C125 C124 137.4(15) . . . . ?
F24A C128 C125 C124 23.7(14) . . . . ?
F23A C128 C125 C126 77.0(12) . . . . ?
F22A C128 C125 C126 -49.2(18) . . . . ?
F24A C128 C125 C126 -163.0(15) . . . . ?
C124 C125 C126 C121 0.8(4) . . . . ?
C131 C125 C126 C121 179.1(6) . . . . ?
C128 C125 C126 C121 -172.6(5) . . . . ?
N4 C121 C126 C125 176.3(2) . . . . ?
C122 C121 C126 C125 -1.9(4) . . . . ?

_refine_diff_density_max         0.751
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_is_mt262
_database_code_depnum_ccdc_archive 'CCDC 1872844'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H56 N8 Si4 Sn'
_chemical_formula_sum            'C28 H56 N8 Si4 Sn'
_chemical_formula_weight         735.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

#==============================================================================

# CRYSTAL DATA

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

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

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

_cell_length_a                   9.4710(8)
_cell_length_b                   14.7989(12)
_cell_length_c                   14.9888(11)
_cell_angle_alpha                68.411(2)
_cell_angle_beta                 77.420(2)
_cell_angle_gamma                75.954(3)
_cell_volume                     1875.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9479
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.52

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.838
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7120
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101606
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.239
_diffrn_reflns_theta_max         31.097
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12009
_reflns_number_gt                9628
_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       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

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

 Refined as a 2-component twin. Pseudo-merohedral twin (-1 0 0  0 0 -1  0 -1 0).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0149P)²+4.5454P] 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       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12009
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.73608(2) 0.29024(2) 0.72613(2) 0.01258(5) Uani 1 1 d . . . . .
N1 N 0.7996(3) 0.42484(17) 0.66053(17) 0.0179(5) Uani 1 1 d . . . . .
N2 N 0.7696(3) 0.47148(18) 0.56693(17) 0.0176(5) Uani 1 1 d . . . . .
N3 N 0.7155(3) 0.42463(18) 0.53035(17) 0.0174(5) Uani 1 1 d . . . . .
N4 N 0.7013(3) 0.32830(17) 0.58593(16) 0.0159(5) Uani 1 1 d . . . . .
N5 N 1.0644(3) 0.6513(2) 0.78711(19) 0.0252(6) Uani 1 1 d . . . . .
N6 N 0.4416(3) 0.1537(2) 0.39831(19) 0.0237(5) Uani 1 1 d . . . . .
N7 N 0.5895(3) 0.30320(17) 0.84418(17) 0.0163(5) Uani 1 1 d . . . . .
N8 N 0.8691(3) 0.15607(17) 0.75137(18) 0.0170(5) Uani 1 1 d . . . . .
Si1 Si 0.42193(9) 0.38501(7) 0.81949(6) 0.02221(17) Uani 1 1 d . . . . .
Si2 Si 0.63850(9) 0.25411(6) 0.96064(6) 0.01969(17) Uani 1 1 d . . . . .
Si3 Si 1.05598(9) 0.15042(7) 0.70416(7) 0.02358(18) Uani 1 1 d . . . . .
Si4 Si 0.78449(9) 0.05172(6) 0.80041(6) 0.02016(17) Uani 1 1 d . . . . .
C1 C 0.8649(3) 0.4822(2) 0.6930(2) 0.0160(5) Uani 1 1 d . . . . .
C2 C 0.9675(3) 0.5385(2) 0.6306(2) 0.0203(6) Uani 1 1 d . . . . .
H2 H 0.9944 0.5381 0.5658 0.024 Uiso 1 1 calc R U . . .
C3 C 1.0309(3) 0.5950(2) 0.6611(2) 0.0214(6) Uani 1 1 d . . . . .
H3 H 1.0996 0.6333 0.6165 0.026 Uiso 1 1 calc R U . . .
C4 C 0.9962(3) 0.5970(2) 0.7562(2) 0.0183(6) Uani 1 1 d . . . . .
C5 C 0.8927(3) 0.5394(2) 0.8185(2) 0.0221(6) Uani 1 1 d . . . . .
H5 H 0.8664 0.5384 0.8837 0.026 Uiso 1 1 calc R U . . .
C6 C 0.8282(3) 0.4841(2) 0.7866(2) 0.0219(6) Uani 1 1 d . . . . .
H6 H 0.7575 0.4468 0.8302 0.026 Uiso 1 1 calc R U . . .
C7 C 1.1417(4) 0.7261(2) 0.7144(2) 0.0278(7) Uani 1 1 d . . . . .
H7A H 1.2225 0.6947 0.6763 0.042 Uiso 1 1 calc R U . . .
H7B H 1.1812 0.7597 0.7464 0.042 Uiso 1 1 calc R U . . .
H7C H 1.0734 0.7743 0.6715 0.042 Uiso 1 1 calc R U . . .
C8 C 1.0018(5) 0.6679(3) 0.8779(3) 0.0381(9) Uani 1 1 d . . . . .
H8A H 1.0623 0.7048 0.8920 0.057 Uiso 1 1 calc R U . . .
H8B H 0.9988 0.6042 0.9300 0.057 Uiso 1 1 calc R U . . .
H8C H 0.9018 0.7060 0.8733 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6328(3) 0.2845(2) 0.5398(2) 0.0163(5) Uani 1 1 d . . . . .
C10 C 0.6926(3) 0.1897(2) 0.5367(2) 0.0185(6) Uani 1 1 d . . . . .
H10 H 0.7772 0.1541 0.5668 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6306(3) 0.1466(2) 0.4903(2) 0.0202(6) Uani 1 1 d . . . . .
H11 H 0.6730 0.0817 0.4895 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5061(3) 0.1973(2) 0.4445(2) 0.0186(6) Uani 1 1 d . . . . .
C13 C 0.4466(3) 0.2928(2) 0.4484(2) 0.0192(6) Uani 1 1 d . . . . .
H13 H 0.3622 0.3289 0.4182 0.023 Uiso 1 1 calc R U . . .
C14 C 0.5086(3) 0.3354(2) 0.4956(2) 0.0179(5) Uani 1 1 d . . . . .
H14 H 0.4658 0.3998 0.4976 0.022 Uiso 1 1 calc R U . . .
C15 C 0.5371(4) 0.0775(3) 0.3620(3) 0.0336(8) Uani 1 1 d . . . . .
H15A H 0.4793 0.0510 0.3338 0.050 Uiso 1 1 calc R U . . .
H15B H 0.5812 0.0242 0.4155 0.050 Uiso 1 1 calc R U . . .
H15C H 0.6151 0.1062 0.3122 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3378(4) 0.2201(3) 0.3328(3) 0.0377(9) Uani 1 1 d . . . . .
H16A H 0.3885 0.2688 0.2799 0.057 Uiso 1 1 calc R U . . .
H16B H 0.2572 0.2543 0.3687 0.057 Uiso 1 1 calc R U . . .
H16C H 0.2981 0.1818 0.3061 0.057 Uiso 1 1 calc R U . . .
C17 C 0.4269(5) 0.5105(3) 0.8193(3) 0.0495(12) Uani 1 1 d . . . . .
H17A H 0.4990 0.5405 0.7653 0.074 Uiso 1 1 calc R U . . .
H17B H 0.4549 0.5049 0.8806 0.074 Uiso 1 1 calc R U . . .
H17C H 0.3295 0.5520 0.8119 0.074 Uiso 1 1 calc R U . . .
C18 C 0.3843(3) 0.4025(3) 0.6976(2) 0.0260(7) Uani 1 1 d . . . . .
H18A H 0.4498 0.4440 0.6482 0.039 Uiso 1 1 calc R U . . .
H18B H 0.2818 0.4347 0.6913 0.039 Uiso 1 1 calc R U . . .
H18C H 0.4013 0.3382 0.6887 0.039 Uiso 1 1 calc R U . . .
C19 C 0.2694(4) 0.3333(4) 0.9099(3) 0.0589(14) Uani 1 1 d . . . . .
H19A H 0.1754 0.3753 0.8924 0.088 Uiso 1 1 calc R U . . .
H19B H 0.2812 0.3306 0.9742 0.088 Uiso 1 1 calc R U . . .
H19C H 0.2707 0.2665 0.9109 0.088 Uiso 1 1 calc R U . . .
C20 C 0.5823(4) 0.3460(3) 1.0261(2) 0.0326(8) Uani 1 1 d . . . . .
H20A H 0.6310 0.4029 0.9901 0.049 Uiso 1 1 calc R U . . .
H20B H 0.6109 0.3153 1.0911 0.049 Uiso 1 1 calc R U . . .
H20C H 0.4754 0.3679 1.0313 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5451(4) 0.1480(3) 1.0386(2) 0.0326(8) Uani 1 1 d . . . . .
H21A H 0.4415 0.1728 1.0579 0.049 Uiso 1 1 calc R U . . .
H21B H 0.5931 0.1119 1.0966 0.049 Uiso 1 1 calc R U . . .
H21C H 0.5516 0.1036 1.0023 0.049 Uiso 1 1 calc R U . . .
C22 C 0.8424(4) 0.2168(2) 0.9564(2) 0.0268(7) Uani 1 1 d . . . . .
H22A H 0.8781 0.1662 0.9252 0.040 Uiso 1 1 calc R U . . .
H22B H 0.8670 0.1901 1.0226 0.040 Uiso 1 1 calc R U . . .
H22C H 0.8890 0.2745 0.9193 0.040 Uiso 1 1 calc R U . . .
C23 C 1.1189(4) 0.2642(3) 0.6916(4) 0.0560(13) Uani 1 1 d . . . . .
H23A H 1.2259 0.2558 0.6735 0.084 Uiso 1 1 calc R U . . .
H23B H 1.0920 0.2770 0.7534 0.084 Uiso 1 1 calc R U . . .
H23C H 1.0720 0.3202 0.6412 0.084 Uiso 1 1 calc R U . . .
C24 C 1.0968(4) 0.1371(3) 0.5820(3) 0.0382(9) Uani 1 1 d . . . . .
H24A H 1.0376 0.1921 0.5377 0.057 Uiso 1 1 calc R U . . .
H24B H 1.0729 0.0745 0.5866 0.057 Uiso 1 1 calc R U . . .
H24C H 1.2015 0.1375 0.5573 0.057 Uiso 1 1 calc R U . . .
C25 C 1.1666(4) 0.0440(3) 0.7885(3) 0.0384(9) Uani 1 1 d . . . . .
H25A H 1.1396 -0.0177 0.7935 0.058 Uiso 1 1 calc R U . . .
H25B H 1.1467 0.0513 0.8527 0.058 Uiso 1 1 calc R U . . .
H25C H 1.2714 0.0427 0.7635 0.058 Uiso 1 1 calc R U . . .
C26 C 0.8564(4) -0.0366(2) 0.7313(3) 0.0333(8) Uani 1 1 d . . . . .
H26A H 0.8269 -0.0065 0.6665 0.050 Uiso 1 1 calc R U . . .
H26B H 0.8161 -0.0974 0.7657 0.050 Uiso 1 1 calc R U . . .
H26C H 0.9640 -0.0522 0.7256 0.050 Uiso 1 1 calc R U . . .
C27 C 0.8191(4) -0.0210(2) 0.9275(2) 0.0323(8) Uani 1 1 d . . . . .
H27A H 0.7606 -0.0738 0.9548 0.048 Uiso 1 1 calc R U . . .
H27B H 0.7911 0.0226 0.9667 0.048 Uiso 1 1 calc R U . . .
H27C H 0.9238 -0.0500 0.9278 0.048 Uiso 1 1 calc R U . . .
C28 C 0.5823(3) 0.0904(2) 0.7954(2) 0.0243(6) Uani 1 1 d . . . . .
H28A H 0.5655 0.1275 0.7283 0.036 Uiso 1 1 calc R U . . .
H28B H 0.5392 0.1323 0.8357 0.036 Uiso 1 1 calc R U . . .
H28C H 0.5361 0.0317 0.8197 0.036 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 N8 2.028(2) . ?
Sn1 N7 2.036(2) . ?
Sn1 N1 2.044(2) . ?
Sn1 N4 2.045(2) . ?
N1 N2 1.375(3) . ?
N1 C1 1.426(3) . ?
N2 N3 1.272(3) . ?
N3 N4 1.384(3) . ?
N4 C9 1.432(3) . ?
N5 C4 1.391(4) . ?
N5 C8 1.445(4) . ?
N5 C7 1.451(4) . ?
N6 C12 1.404(4) . ?
N6 C15 1.459(4) . ?
N6 C16 1.462(4) . ?
N7 Si2 1.745(2) . ?
N7 Si1 1.765(2) . ?
N8 Si3 1.751(2) . ?
N8 Si4 1.754(2) . ?
Si1 C18 1.850(3) . ?
Si1 C19 1.852(4) . ?
Si1 C17 1.869(4) . ?
Si2 C21 1.868(3) . ?
Si2 C22 1.869(3) . ?
Si2 C20 1.870(3) . ?
Si3 C23 1.853(4) . ?
Si3 C24 1.861(4) . ?
Si3 C25 1.867(4) . ?
Si4 C27 1.868(3) . ?
Si4 C28 1.871(3) . ?
Si4 C26 1.871(3) . ?
C1 C6 1.379(4) . ?
C1 C2 1.391(4) . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(4) . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.391(4) . ?
C9 C10 1.393(4) . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(4) . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
N8 Sn1 N7 113.22(10) . . ?
N8 Sn1 N1 126.64(10) . . ?
N7 Sn1 N1 105.03(10) . . ?
N8 Sn1 N4 103.77(10) . . ?
N7 Sn1 N4 129.19(9) . . ?
N1 Sn1 N4 76.66(9) . . ?
N2 N1 C1 112.9(2) . . ?
N2 N1 Sn1 114.06(17) . . ?
C1 N1 Sn1 133.05(19) . . ?
N3 N2 N1 117.5(2) . . ?
N2 N3 N4 117.0(2) . . ?
N3 N4 C9 112.2(2) . . ?
N3 N4 Sn1 113.70(16) . . ?
C9 N4 Sn1 132.24(18) . . ?
C4 N5 C8 118.0(3) . . ?
C4 N5 C7 118.4(3) . . ?
C8 N5 C7 116.9(3) . . ?
C12 N6 C15 117.0(3) . . ?
C12 N6 C16 116.5(3) . . ?
C15 N6 C16 113.3(3) . . ?
Si2 N7 Si1 121.52(14) . . ?
Si2 N7 Sn1 121.78(13) . . ?
Si1 N7 Sn1 115.76(12) . . ?
Si3 N8 Si4 122.95(14) . . ?
Si3 N8 Sn1 118.73(12) . . ?
Si4 N8 Sn1 117.31(12) . . ?
N7 Si1 C18 110.86(13) . . ?
N7 Si1 C19 109.49(17) . . ?
C18 Si1 C19 108.18(19) . . ?
N7 Si1 C17 111.65(16) . . ?
C18 Si1 C17 106.05(17) . . ?
C19 Si1 C17 110.5(2) . . ?
N7 Si2 C21 111.80(14) . . ?
N7 Si2 C22 111.12(13) . . ?
C21 Si2 C22 110.62(16) . . ?
N7 Si2 C20 112.18(14) . . ?
C21 Si2 C20 105.14(17) . . ?
C22 Si2 C20 105.67(16) . . ?
N8 Si3 C23 110.97(15) . . ?
N8 Si3 C24 112.49(14) . . ?
C23 Si3 C24 106.9(2) . . ?
N8 Si3 C25 109.48(15) . . ?
C23 Si3 C25 107.7(2) . . ?
C24 Si3 C25 109.13(17) . . ?
N8 Si4 C27 112.11(14) . . ?
N8 Si4 C28 109.69(13) . . ?
C27 Si4 C28 110.26(16) . . ?
N8 Si4 C26 112.10(15) . . ?
C27 Si4 C26 105.29(16) . . ?
C28 Si4 C26 107.21(16) . . ?
C6 C1 C2 118.1(3) . . ?
C6 C1 N1 121.2(3) . . ?
C2 C1 N1 120.7(3) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
N5 C4 C3 121.1(3) . . ?
N5 C4 C5 122.3(3) . . ?
C3 C4 C5 116.5(3) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C1 C6 C5 121.2(3) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
N5 C7 H7A 109.5 . . ?
N5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C8 H8A 109.5 . . ?
N5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 118.6(3) . . ?
C14 C9 N4 121.4(3) . . ?
C10 C9 N4 119.9(3) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 N6 121.4(3) . . ?
C11 C12 C13 117.3(3) . . ?
N6 C12 C13 121.3(3) . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C1 N1 N2 N3 177.7(2) . . . . ?
Sn1 N1 N2 N3 -4.1(3) . . . . ?
N1 N2 N3 N4 -4.4(4) . . . . ?
N2 N3 N4 C9 177.1(2) . . . . ?
N2 N3 N4 Sn1 10.7(3) . . . . ?
Si2 N7 Si1 C18 -167.94(16) . . . . ?
Sn1 N7 Si1 C18 22.95(19) . . . . ?
Si2 N7 Si1 C19 -48.7(3) . . . . ?
Sn1 N7 Si1 C19 142.2(2) . . . . ?
Si2 N7 Si1 C17 74.1(2) . . . . ?
Sn1 N7 Si1 C17 -95.1(2) . . . . ?
Si1 N7 Si2 C21 79.9(2) . . . . ?
Sn1 N7 Si2 C21 -111.62(18) . . . . ?
Si1 N7 Si2 C22 -155.94(16) . . . . ?
Sn1 N7 Si2 C22 12.5(2) . . . . ?
Si1 N7 Si2 C20 -37.9(2) . . . . ?
Sn1 N7 Si2 C20 130.55(17) . . . . ?
Si4 N8 Si3 C23 -163.8(2) . . . . ?
Sn1 N8 Si3 C23 28.1(3) . . . . ?
Si4 N8 Si3 C24 76.5(2) . . . . ?
Sn1 N8 Si3 C24 -91.62(19) . . . . ?
Si4 N8 Si3 C25 -45.0(2) . . . . ?
Sn1 N8 Si3 C25 146.87(17) . . . . ?
Si3 N8 Si4 C27 80.3(2) . . . . ?
Sn1 N8 Si4 C27 -111.41(17) . . . . ?
Si3 N8 Si4 C28 -156.85(17) . . . . ?
Sn1 N8 Si4 C28 11.43(19) . . . . ?
Si3 N8 Si4 C26 -37.9(2) . . . . ?
Sn1 N8 Si4 C26 130.41(16) . . . . ?
N2 N1 C1 C6 141.4(3) . . . . ?
Sn1 N1 C1 C6 -36.3(4) . . . . ?
N2 N1 C1 C2 -38.3(4) . . . . ?
Sn1 N1 C1 C2 144.0(2) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
N1 C1 C2 C3 179.6(3) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C8 N5 C4 C3 166.7(3) . . . . ?
C7 N5 C4 C3 16.3(4) . . . . ?
C8 N5 C4 C5 -15.1(5) . . . . ?
C7 N5 C4 C5 -165.5(3) . . . . ?
C2 C3 C4 N5 177.7(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
N5 C4 C5 C6 -178.6(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C2 C1 C6 C5 -0.8(5) . . . . ?
N1 C1 C6 C5 179.5(3) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
N3 N4 C9 C14 -44.7(4) . . . . ?
Sn1 N4 C9 C14 118.4(3) . . . . ?
N3 N4 C9 C10 133.7(3) . . . . ?
Sn1 N4 C9 C10 -63.2(4) . . . . ?
C14 C9 C10 C11 0.2(4) . . . . ?
N4 C9 C10 C11 -178.3(3) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 N6 -179.2(3) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C15 N6 C12 C11 -26.4(4) . . . . ?
C16 N6 C12 C11 -164.9(3) . . . . ?
C15 N6 C12 C13 155.0(3) . . . . ?
C16 N6 C12 C13 16.4(4) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
N6 C12 C13 C14 178.8(3) . . . . ?
C12 C13 C14 C9 0.4(4) . . . . ?
C10 C9 C14 C13 -0.6(4) . . . . ?
N4 C9 C14 C13 177.8(3) . . . . ?

_refine_diff_density_max         1.148
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_mt276
_database_code_depnum_ccdc_archive 'CCDC 1872842'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H136 N4 Sn2'
_chemical_formula_sum            'C88 H136 N4 Sn2'
_chemical_formula_weight         1487.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_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                   13.6085(7)
_cell_length_b                   14.1601(7)
_cell_length_c                   14.2919(5)
_cell_angle_alpha                63.076(2)
_cell_angle_beta                 61.675(2)
_cell_angle_gamma                61.851(2)
_cell_volume                     2042.42(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      30.69

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.656
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6983
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            116559
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.737
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13032
_reflns_number_gt                10194
_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       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+2.1143P] 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         13032
_refine_ls_number_parameters     465
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 1.13557(2) 0.47920(2) 0.42962(2) 0.00981(4) Uani 1 1 d . . . . .
N1A N 0.9751(5) 0.6102(3) 0.4662(5) 0.0110(7) Uani 0.743(5) 1 d D . P A 1
C1A C 0.9624(3) 0.7231(3) 0.4040(3) 0.0120(4) Uiso 0.743(5) 1 d D . P A 1
C2A C 0.9274(4) 0.8069(3) 0.4499(3) 0.0133(4) Uiso 0.743(5) 1 d D . P A 1
H2A H 0.9099 0.7869 0.5278 0.016 Uiso 0.743(5) 1 calc R U P A 1
C3A C 0.9168(3) 0.9181(3) 0.3881(3) 0.0149(5) Uiso 0.743(5) 1 d D . P A 1
H3A H 0.8928 0.9711 0.4246 0.018 Uiso 0.743(5) 1 calc R U P A 1
C4A C 0.9407(3) 0.9537(2) 0.2724(2) 0.0125(5) Uiso 0.743(5) 1 d D . P A 1
C5A C 0.9696(3) 0.8730(2) 0.2253(2) 0.0135(5) Uiso 0.743(5) 1 d D . P A 1
H5A H 0.9851 0.8936 0.1477 0.016 Uiso 0.743(5) 1 calc R U P A 1
C6A C 0.9760(3) 0.7627(3) 0.2897(3) 0.0157(5) Uiso 0.743(5) 1 d D . P A 1
H6A H 0.9903 0.7117 0.2552 0.019 Uiso 0.743(5) 1 calc R U P A 1
N2A N 0.9369(3) 1.0643(2) 0.2092(2) 0.0215(7) Uani 0.743(5) 1 d D . P A 1
C7A C 0.8497(14) 1.1540(6) 0.2577(7) 0.0262(10) Uani 0.743(5) 1 d D . P A 1
H7A H 0.7703 1.1555 0.2746 0.039 Uiso 0.743(5) 1 calc R U P A 1
H7B H 0.8599 1.2257 0.2049 0.039 Uiso 0.743(5) 1 calc R U P A 1
H7C H 0.8598 1.1414 0.3264 0.039 Uiso 0.743(5) 1 calc R U P A 1
C8A C 0.9707(11) 1.0940(7) 0.0902(5) 0.0299(10) Uani 0.743(5) 1 d D . P A 1
H8A H 1.0463 1.0391 0.0620 0.045 Uiso 0.743(5) 1 calc R U P A 1
H8B H 0.9787 1.1687 0.0562 0.045 Uiso 0.743(5) 1 calc R U P A 1
H8C H 0.9100 1.0943 0.0714 0.045 Uiso 0.743(5) 1 calc R U P A 1
N1B N 0.9800(13) 0.6160(9) 0.4720(16) 0.0110(7) Uani 0.257(5) 1 d D . P A 2
C1B C 0.9556(9) 0.7305(5) 0.3985(7) 0.0120(4) Uiso 0.257(5) 1 d DG . P A 2
C2B C 0.9241(10) 0.8123(7) 0.4452(5) 0.0133(4) Uiso 0.257(5) 1 d DG . P A 2
H2B H 0.9196 0.7916 0.5200 0.016 Uiso 0.257(5) 1 calc R U P A 2
C3B C 0.8993(8) 0.9245(6) 0.3825(5) 0.0149(5) Uiso 0.257(5) 1 d DG . P A 2
H3B H 0.8778 0.9804 0.4145 0.018 Uiso 0.257(5) 1 calc R U P A 2
C4B C 0.9059(6) 0.9548(4) 0.2731(4) 0.0125(5) Uiso 0.257(5) 1 d DG . P A 2
C5B C 0.9374(7) 0.8730(5) 0.2264(5) 0.0135(5) Uiso 0.257(5) 1 d DG . P A 2
H5B H 0.9419 0.8938 0.1517 0.016 Uiso 0.257(5) 1 calc R U P A 2
C6B C 0.9622(8) 0.7608(4) 0.2891(7) 0.0157(5) Uiso 0.257(5) 1 d DG . P A 2
H6B H 0.9837 0.7049 0.2572 0.019 Uiso 0.257(5) 1 calc R U P A 2
N2B N 0.8810(8) 1.0697(5) 0.2074(6) 0.0215(7) Uani 0.257(5) 1 d D . P A 2
C7B C 0.841(4) 1.1492(17) 0.267(2) 0.0262(10) Uani 0.257(5) 1 d D . P A 2
H7B1 H 0.8256 1.2256 0.2158 0.039 Uiso 0.257(5) 1 calc R U P A 2
H7B2 H 0.7676 1.1426 0.3289 0.039 Uiso 0.257(5) 1 calc R U P A 2
H7B3 H 0.9015 1.1329 0.2952 0.039 Uiso 0.257(5) 1 calc R U P A 2
C8B C 0.971(3) 1.092(2) 0.1004(15) 0.0299(10) Uani 0.257(5) 1 d D . P A 2
H8B1 H 0.9473 1.1727 0.0610 0.045 Uiso 0.257(5) 1 calc R U P A 2
H8B2 H 1.0460 1.0703 0.1115 0.045 Uiso 0.257(5) 1 calc R U P A 2
H8B3 H 0.9822 1.0497 0.0562 0.045 Uiso 0.257(5) 1 calc R U P A 2
C9 C 1.26117(17) 0.42836(16) 0.51261(15) 0.0117(4) Uani 1 1 d . . . . .
C10 C 1.30877(18) 0.31229(16) 0.56589(16) 0.0132(4) Uani 1 1 d . . . . .
C11 C 1.32294(19) 0.28067(18) 0.66769(17) 0.0178(4) Uani 1 1 d . . . . .
H11 H 1.3496 0.2030 0.7053 0.021 Uiso 1 1 calc R U . . .
C12 C 1.29978(19) 0.35760(18) 0.71651(17) 0.0175(4) Uani 1 1 d . . . . .
C13 C 1.27697(19) 0.46885(18) 0.65205(17) 0.0163(4) Uani 1 1 d . . . . .
H13 H 1.2726 0.5222 0.6780 0.020 Uiso 1 1 calc R U . . .
C14 C 1.26013(18) 0.50573(16) 0.55018(16) 0.0128(4) Uani 1 1 d . . . . .
C15 C 1.36995(19) 0.22060(17) 0.50765(17) 0.0152(4) Uani 1 1 d . . . . .
C16 C 1.33502(19) 0.25258(17) 0.40794(17) 0.0168(4) Uani 1 1 d . . . . .
H16A H 1.2497 0.2685 0.4320 0.025 Uiso 1 1 calc R U . . .
H16B H 1.3775 0.1904 0.3754 0.025 Uiso 1 1 calc R U . . .
H16C H 1.3554 0.3193 0.3522 0.025 Uiso 1 1 calc R U . . .
C17 C 1.3525(2) 0.10761(17) 0.58736(19) 0.0220(5) Uani 1 1 d . . . . .
H17A H 1.2681 0.1189 0.6278 0.033 Uiso 1 1 calc R U . . .
H17B H 1.3942 0.0764 0.6404 0.033 Uiso 1 1 calc R U . . .
H17C H 1.3842 0.0556 0.5446 0.033 Uiso 1 1 calc R U . . .
C18 C 1.5027(2) 0.20563(19) 0.46167(19) 0.0216(5) Uani 1 1 d . . . . .
H18A H 1.5469 0.1490 0.4219 0.032 Uiso 1 1 calc R U . . .
H18B H 1.5307 0.1813 0.5234 0.032 Uiso 1 1 calc R U . . .
H18C H 1.5150 0.2771 0.4105 0.032 Uiso 1 1 calc R U . . .
C19A C 1.3019(6) 0.3144(5) 0.8350(6) 0.0204(10) Uani 0.743(5) 1 d D . P A 1
C20A C 1.4103(7) 0.2117(6) 0.8512(9) 0.0267(17) Uani 0.743(5) 1 d D U P A 1
H20A H 1.4104 0.1897 0.9268 0.040 Uiso 0.743(5) 1 calc R U P A 1
H20B H 1.4821 0.2300 0.7972 0.040 Uiso 0.743(5) 1 calc R U P A 1
H20C H 1.4078 0.1497 0.8399 0.040 Uiso 0.743(5) 1 calc R U P A 1
C21A C 1.1908(6) 0.2835(6) 0.9162(6) 0.052(2) Uani 0.743(5) 1 d D U P A 1
H21A H 1.1904 0.2223 0.9018 0.078 Uiso 0.743(5) 1 calc R U P A 1
H21B H 1.1209 0.3489 0.9065 0.078 Uiso 0.743(5) 1 calc R U P A 1
H21C H 1.1898 0.2594 0.9926 0.078 Uiso 0.743(5) 1 calc R U P A 1
C22A C 1.3057(10) 0.4053(8) 0.8619(10) 0.061(3) Uani 0.743(5) 1 d D U P A 1
H22A H 1.3119 0.3755 0.9363 0.092 Uiso 0.743(5) 1 calc R U P A 1
H22B H 1.2333 0.4698 0.8598 0.092 Uiso 0.743(5) 1 calc R U P A 1
H22C H 1.3743 0.4287 0.8069 0.092 Uiso 0.743(5) 1 calc R U P A 1
C19B C 1.3059(18) 0.3358(17) 0.8323(18) 0.0204(10) Uani 0.257(5) 1 d D . P A 2
C20B C 1.395(2) 0.219(2) 0.860(3) 0.044(7) Uani 0.257(5) 1 d D U P A 2
H20D H 1.4701 0.2145 0.7977 0.066 Uiso 0.257(5) 1 calc R U P A 2
H20E H 1.3647 0.1628 0.8722 0.066 Uiso 0.257(5) 1 calc R U P A 2
H20F H 1.4084 0.2059 0.9272 0.066 Uiso 0.257(5) 1 calc R U P A 2
C21B C 1.1840(17) 0.3341(18) 0.9161(17) 0.051(5) Uani 0.257(5) 1 d D U P A 2
H21D H 1.1858 0.3093 0.9915 0.076 Uiso 0.257(5) 1 calc R U P A 2
H21E H 1.1610 0.2824 0.9089 0.076 Uiso 0.257(5) 1 calc R U P A 2
H21F H 1.1266 0.4097 0.9018 0.076 Uiso 0.257(5) 1 calc R U P A 2
C22B C 1.340(3) 0.419(3) 0.841(3) 0.051(5) Uani 0.257(5) 1 d D U P A 2
H22D H 1.4167 0.4229 0.7848 0.077 Uiso 0.257(5) 1 calc R U P A 2
H22E H 1.3452 0.3938 0.9155 0.077 Uiso 0.257(5) 1 calc R U P A 2
H22F H 1.2799 0.4930 0.8297 0.077 Uiso 0.257(5) 1 calc R U P A 2
C23 C 1.25742(19) 0.62731(17) 0.48025(17) 0.0147(4) Uani 1 1 d . . . . .
C24 C 1.2483(2) 0.66227(17) 0.36576(17) 0.0177(4) Uani 1 1 d . . . . .
H24A H 1.1703 0.6668 0.3747 0.026 Uiso 1 1 calc R U . . .
H24B H 1.3096 0.6067 0.3269 0.026 Uiso 1 1 calc R U . . .
H24C H 1.2590 0.7357 0.3223 0.026 Uiso 1 1 calc R U . . .
C25 C 1.1569(2) 0.71051(18) 0.54343(18) 0.0202(5) Uani 1 1 d . . . . .
H25A H 1.1552 0.7871 0.4963 0.030 Uiso 1 1 calc R U . . .
H25B H 1.1698 0.6957 0.6114 0.030 Uiso 1 1 calc R U . . .
H25C H 1.0815 0.7019 0.5631 0.030 Uiso 1 1 calc R U . . .
C26 C 1.3767(2) 0.6339(2) 0.4586(2) 0.0240(5) Uani 1 1 d . . . . .
H26A H 1.3802 0.7094 0.4118 0.036 Uiso 1 1 calc R U . . .
H26B H 1.4414 0.5789 0.4205 0.036 Uiso 1 1 calc R U . . .
H26C H 1.3844 0.6178 0.5296 0.036 Uiso 1 1 calc R U . . .
C27 C 1.20152(19) 0.51620(16) 0.24977(16) 0.0134(4) Uani 1 1 d . . . . .
H27A H 1.1798 0.5988 0.2183 0.016 Uiso 1 1 calc R U . . .
H27B H 1.2888 0.4861 0.2269 0.016 Uiso 1 1 calc R U . . .
C28 C 1.16447(19) 0.47538(16) 0.19064(16) 0.0131(4) Uani 1 1 d . . . . .
C29 C 1.03578(19) 0.47943(17) 0.24987(18) 0.0169(4) Uani 1 1 d . . . . .
H29A H 1.0134 0.4575 0.2087 0.025 Uiso 1 1 calc R U . . .
H29B H 0.9850 0.5558 0.2535 0.025 Uiso 1 1 calc R U . . .
H29C H 1.0263 0.4276 0.3254 0.025 Uiso 1 1 calc R U . . .
C30 C 1.1752(2) 0.55738(18) 0.07158(17) 0.0214(5) Uani 1 1 d . . . . .
H30A H 1.1533 0.5333 0.0318 0.032 Uiso 1 1 calc R U . . .
H30B H 1.2569 0.5576 0.0317 0.032 Uiso 1 1 calc R U . . .
H30C H 1.1223 0.6331 0.0759 0.032 Uiso 1 1 calc R U . . .
C31 C 1.24955(18) 0.35781(16) 0.18071(15) 0.0129(4) Uani 1 1 d . . . . .
C32 C 1.20980(19) 0.26725(17) 0.22202(16) 0.0133(4) Uani 1 1 d . . . . .
H32 H 1.1276 0.2780 0.2577 0.016 Uiso 1 1 calc R U . . .
C33 C 1.28804(19) 0.16128(17) 0.21204(16) 0.0141(4) Uani 1 1 d . . . . .
C34 C 1.40834(19) 0.14714(18) 0.15961(17) 0.0161(4) Uani 1 1 d . . . . .
H34 H 1.4624 0.0752 0.1529 0.019 Uiso 1 1 calc R U . . .
C35 C 1.45151(19) 0.23521(18) 0.11683(16) 0.0160(4) Uani 1 1 d . . . . .
C36 C 1.37014(19) 0.33983(17) 0.12784(16) 0.0157(4) Uani 1 1 d . . . . .
H36 H 1.3981 0.4011 0.0981 0.019 Uiso 1 1 calc R U . . .
C37 C 1.2477(2) 0.05925(17) 0.26073(18) 0.0179(4) Uani 1 1 d . . . . .
C38 C 1.3051(2) -0.02799(19) 0.34953(19) 0.0253(5) Uani 1 1 d . . . . .
H38A H 1.2846 0.0059 0.4056 0.038 Uiso 1 1 calc R U . . .
H38B H 1.3911 -0.0537 0.3144 0.038 Uiso 1 1 calc R U . . .
H38C H 1.2763 -0.0919 0.3852 0.038 Uiso 1 1 calc R U . . .
C39 C 1.1141(2) 0.08739(19) 0.3151(2) 0.0247(5) Uani 1 1 d . . . . .
H39A H 1.0875 0.1153 0.3774 0.037 Uiso 1 1 calc R U . . .
H39B H 1.0932 0.0199 0.3424 0.037 Uiso 1 1 calc R U . . .
H39C H 1.0757 0.1451 0.2603 0.037 Uiso 1 1 calc R U . . .
C40 C 1.2864(2) 0.0090(2) 0.1683(2) 0.0263(5) Uani 1 1 d . . . . .
H40A H 1.2647 -0.0589 0.2008 0.039 Uiso 1 1 calc R U . . .
H40B H 1.3722 -0.0100 0.1319 0.039 Uiso 1 1 calc R U . . .
H40C H 1.2470 0.0638 0.1134 0.039 Uiso 1 1 calc R U . . .
C41 C 1.5839(2) 0.2203(2) 0.06058(19) 0.0224(5) Uani 1 1 d . . . . .
C42 C 1.6604(2) 0.0989(2) 0.0614(3) 0.0402(7) Uani 1 1 d . . . . .
H42A H 1.6479 0.0504 0.1385 0.060 Uiso 1 1 calc R U . . .
H42B H 1.7438 0.0937 0.0247 0.060 Uiso 1 1 calc R U . . .
H42C H 1.6384 0.0749 0.0217 0.060 Uiso 1 1 calc R U . . .
C43 C 1.6072(2) 0.2943(3) -0.0603(2) 0.0397(7) Uani 1 1 d . . . . .
H43A H 1.5815 0.2735 -0.0996 0.059 Uiso 1 1 calc R U . . .
H43B H 1.6919 0.2839 -0.0965 0.059 Uiso 1 1 calc R U . . .
H43C H 1.5632 0.3731 -0.0623 0.059 Uiso 1 1 calc R U . . .
C44 C 1.6213(2) 0.2550(3) 0.1228(2) 0.0339(6) Uani 1 1 d . . . . .
H44A H 1.5744 0.3331 0.1221 0.051 Uiso 1 1 calc R U . . .
H44B H 1.7053 0.2476 0.0861 0.051 Uiso 1 1 calc R U . . .
H44C H 1.6080 0.2065 0.1998 0.051 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 N1A 2.013(4) 2_766 ?
Sn1 N1B 2.110(13) 2_766 ?
Sn1 N1A 2.111(5) . ?
Sn1 N1B 2.140(16) . ?
Sn1 C27 2.1730(19) . ?
Sn1 C9 2.199(2) . ?
Sn1 Sn1 3.1604(3) 2_766 ?
N1A C1A 1.404(3) . ?
N1A Sn1 2.013(4) 2_766 ?
C1A C2A 1.394(3) . ?
C1A C6A 1.413(3) . ?
C2A C3A 1.387(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.408(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.392(3) . ?
C4A N2A 1.399(3) . ?
C5A C6A 1.393(4) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
N2A C8A 1.440(7) . ?
N2A C7A 1.447(6) . ?
C7A H7A 0.9800 . ?
C7A H7B 0.9800 . ?
C7A H7C 0.9800 . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
N1B C1B 1.456(7) . ?
N1B Sn1 2.110(13) 2_766 ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B N2B 1.429(6) . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
N2B C8B 1.449(11) . ?
N2B C7B 1.458(10) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9 C14 1.414(3) . ?
C9 C10 1.425(3) . ?
C10 C11 1.396(3) . ?
C10 C15 1.540(3) . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(3) . ?
C12 C19A 1.528(7) . ?
C12 C19B 1.58(2) . ?
C13 C14 1.400(3) . ?
C13 H13 0.9500 . ?
C14 C23 1.543(3) . ?
C15 C16 1.522(3) . ?
C15 C17 1.538(3) . ?
C15 C18 1.543(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19A C21A 1.524(5) . ?
C19A C22A 1.529(6) . ?
C19A C20A 1.529(5) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C19B C21B 1.521(9) . ?
C19B C22B 1.524(9) . ?
C19B C20B 1.526(9) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23 C24 1.530(3) . ?
C23 C25 1.531(3) . ?
C23 C26 1.543(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 1.557(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.526(3) . ?
C28 C31 1.540(3) . ?
C28 C30 1.549(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.390(3) . ?
C31 C32 1.397(3) . ?
C32 C33 1.396(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(3) . ?
C33 C37 1.533(3) . ?
C34 C35 1.391(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(3) . ?
C35 C41 1.536(3) . ?
C36 H36 0.9500 . ?
C37 C39 1.524(3) . ?
C37 C38 1.536(3) . ?
C37 C40 1.538(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.529(3) . ?
C41 C42 1.530(4) . ?
C41 C44 1.533(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
N1A Sn1 N1A 79.99(16) 2_766 . ?
N1B Sn1 N1B 83.9(5) 2_766 . ?
N1A Sn1 C27 124.1(2) 2_766 . ?
N1B Sn1 C27 119.7(6) 2_766 . ?
N1A Sn1 C27 105.63(16) . . ?
N1B Sn1 C27 107.7(5) . . ?
N1A Sn1 C9 105.90(15) 2_766 . ?
N1B Sn1 C9 109.2(4) 2_766 . ?
N1A Sn1 C9 118.12(18) . . ?
N1B Sn1 C9 113.4(6) . . ?
C27 Sn1 C9 117.88(8) . . ?
N1A Sn1 Sn1 41.13(14) 2_766 2_766 ?
N1B Sn1 Sn1 42.3(4) 2_766 2_766 ?
N1A Sn1 Sn1 38.86(11) . 2_766 ?
N1B Sn1 Sn1 41.6(3) . 2_766 ?
C27 Sn1 Sn1 122.48(6) . 2_766 ?
C9 Sn1 Sn1 119.30(5) . 2_766 ?
C1A N1A Sn1 135.5(2) . 2_766 ?
C1A N1A Sn1 122.4(2) . . ?
Sn1 N1A Sn1 100.01(16) 2_766 . ?
C2A C1A N1A 123.6(3) . . ?
C2A C1A C6A 114.0(2) . . ?
N1A C1A C6A 122.3(3) . . ?
C3A C2A C1A 123.7(2) . . ?
C3A C2A H2A 118.2 . . ?
C1A C2A H2A 118.2 . . ?
C2A C3A C4A 121.1(2) . . ?
C2A C3A H3A 119.4 . . ?
C4A C3A H3A 119.4 . . ?
C5A C4A N2A 122.4(2) . . ?
C5A C4A C3A 116.5(2) . . ?
N2A C4A C3A 121.1(2) . . ?
C4A C5A C6A 121.2(2) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A H5A 119.4 . . ?
C5A C6A C1A 123.1(2) . . ?
C5A C6A H6A 118.4 . . ?
C1A C6A H6A 118.4 . . ?
C4A N2A C8A 118.7(4) . . ?
C4A N2A C7A 118.9(4) . . ?
C8A N2A C7A 115.2(5) . . ?
N2A C7A H7A 109.5 . . ?
N2A C7A H7B 109.5 . . ?
H7A C7A H7B 109.5 . . ?
N2A C7A H7C 109.5 . . ?
H7A C7A H7C 109.5 . . ?
H7B C7A H7C 109.5 . . ?
N2A C8A H8A 109.5 . . ?
N2A C8A H8B 109.5 . . ?
H8A C8A H8B 109.5 . . ?
N2A C8A H8C 109.5 . . ?
H8A C8A H8C 109.5 . . ?
H8B C8A H8C 109.5 . . ?
C1B N1B Sn1 128.1(5) . 2_766 ?
C1B N1B Sn1 124.6(8) . . ?
Sn1 N1B Sn1 96.1(5) 2_766 . ?
C2B C1B C6B 120.0 . . ?
C2B C1B N1B 115.1(8) . . ?
C6B C1B N1B 124.9(8) . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B N2B 120.7(5) . . ?
C5B C4B N2B 119.3(5) . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C4B N2B C8B 114.8(11) . . ?
C4B N2B C7B 114.8(11) . . ?
C8B N2B C7B 112.3(13) . . ?
N2B C7B H7B1 109.5 . . ?
N2B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
N2B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
N2B C8B H8B1 109.5 . . ?
N2B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
N2B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C14 C9 C10 117.07(17) . . ?
C14 C9 Sn1 119.96(14) . . ?
C10 C9 Sn1 118.58(14) . . ?
C11 C10 C9 118.91(18) . . ?
C11 C10 C15 116.25(17) . . ?
C9 C10 C15 123.57(17) . . ?
C12 C11 C10 122.96(19) . . ?
C12 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C13 C12 C11 116.38(18) . . ?
C13 C12 C19A 125.2(2) . . ?
C11 C12 C19A 118.4(2) . . ?
C13 C12 C19B 114.3(7) . . ?
C11 C12 C19B 129.1(7) . . ?
C12 C13 C14 122.63(19) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C9 119.41(18) . . ?
C13 C14 C23 115.50(17) . . ?
C9 C14 C23 124.62(17) . . ?
C16 C15 C17 108.89(17) . . ?
C16 C15 C10 114.26(16) . . ?
C17 C15 C10 113.00(17) . . ?
C16 C15 C18 106.23(17) . . ?
C17 C15 C18 108.71(17) . . ?
C10 C15 C18 105.36(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21A C19A C12 109.2(5) . . ?
C21A C19A C22A 109.3(5) . . ?
C12 C19A C22A 109.9(5) . . ?
C21A C19A C20A 108.9(4) . . ?
C12 C19A C20A 112.3(5) . . ?
C22A C19A C20A 107.1(4) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21B C19B C22B 109.4(11) . . ?
C21B C19B C20B 108.8(12) . . ?
C22B C19B C20B 108.4(11) . . ?
C21B C19B C12 105.8(14) . . ?
C22B C19B C12 117.3(18) . . ?
C20B C19B C12 106.9(18) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24 C23 C25 109.32(17) . . ?
C24 C23 C26 106.14(18) . . ?
C25 C23 C26 109.22(17) . . ?
C24 C23 C14 114.28(16) . . ?
C25 C23 C14 111.04(17) . . ?
C26 C23 C14 106.60(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Sn1 121.64(13) . . ?
C28 C27 H27A 106.9 . . ?
Sn1 C27 H27A 106.9 . . ?
C28 C27 H27B 106.9 . . ?
Sn1 C27 H27B 106.9 . . ?
H27A C27 H27B 106.7 . . ?
C29 C28 C31 112.39(16) . . ?
C29 C28 C30 107.53(17) . . ?
C31 C28 C30 108.05(16) . . ?
C29 C28 C27 111.08(16) . . ?
C31 C28 C27 110.07(16) . . ?
C30 C28 C27 107.52(16) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 117.97(18) . . ?
C36 C31 C28 119.79(18) . . ?
C32 C31 C28 122.23(18) . . ?
C33 C32 C31 121.53(19) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C32 118.33(19) . . ?
C34 C33 C37 118.89(18) . . ?
C32 C33 C37 122.72(19) . . ?
C35 C34 C33 121.96(19) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C36 117.8(2) . . ?
C34 C35 C41 122.44(19) . . ?
C36 C35 C41 119.77(19) . . ?
C31 C36 C35 122.42(19) . . ?
C31 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C39 C37 C33 113.02(17) . . ?
C39 C37 C38 108.25(19) . . ?
C33 C37 C38 108.16(18) . . ?
C39 C37 C40 107.73(19) . . ?
C33 C37 C40 109.91(18) . . ?
C38 C37 C40 109.73(18) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C42 108.4(2) . . ?
C43 C41 C44 109.4(2) . . ?
C42 C41 C44 108.0(2) . . ?
C43 C41 C35 109.5(2) . . ?
C42 C41 C35 112.6(2) . . ?
C44 C41 C35 108.99(18) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 N1A C1A C2A 77.4(6) 2_766 . . . ?
Sn1 N1A C1A C2A -122.4(4) . . . . ?
Sn1 N1A C1A C6A -98.0(6) 2_766 . . . ?
Sn1 N1A C1A C6A 62.3(4) . . . . ?
N1A C1A C2A C3A 178.88(18) . . . . ?
C6A C1A C2A C3A -5.5(3) . . . . ?
C1A C2A C3A C4A 0.3(3) . . . . ?
C2A C3A C4A C5A 3.1(4) . . . . ?
C2A C3A C4A N2A -176.1(3) . . . . ?
N2A C4A C5A C6A 178.1(3) . . . . ?
C3A C4A C5A C6A -1.1(4) . . . . ?
C4A C5A C6A C1A -4.6(4) . . . . ?
C2A C1A C6A C5A 7.5(3) . . . . ?
N1A C1A C6A C5A -176.7(2) . . . . ?
C5A C4A N2A C8A -3.7(8) . . . . ?
C3A C4A N2A C8A 175.5(7) . . . . ?
C5A C4A N2A C7A 145.3(8) . . . . ?
C3A C4A N2A C7A -35.6(9) . . . . ?
Sn1 N1B C1B C2B 96.1(15) 2_766 . . . ?
Sn1 N1B C1B C2B -129.2(11) . . . . ?
Sn1 N1B C1B C6B -84.1(15) 2_766 . . . ?
Sn1 N1B C1B C6B 50.6(11) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
N1B C1B C2B C3B 179.77(8) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B N2B -179.8(3) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
N2B C4B C5B C6B 179.8(3) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
N1B C1B C6B C5B -179.75(9) . . . . ?
C3B C4B N2B C8B 128(2) . . . . ?
C5B C4B N2B C8B -52(2) . . . . ?
C3B C4B N2B C7B -4(2) . . . . ?
C5B C4B N2B C7B 176(2) . . . . ?
C14 C9 C10 C11 16.3(3) . . . . ?
Sn1 C9 C10 C11 -140.25(17) . . . . ?
C14 C9 C10 C15 -150.39(19) . . . . ?
Sn1 C9 C10 C15 53.1(2) . . . . ?
C9 C10 C11 C12 -4.2(3) . . . . ?
C15 C10 C11 C12 163.4(2) . . . . ?
C10 C11 C12 C13 -8.6(3) . . . . ?
C10 C11 C12 C19A 171.7(3) . . . . ?
C10 C11 C12 C19B 177.0(10) . . . . ?
C11 C12 C13 C14 9.4(3) . . . . ?
C19A C12 C13 C14 -171.0(3) . . . . ?
C19B C12 C13 C14 -175.4(8) . . . . ?
C12 C13 C14 C9 2.8(3) . . . . ?
C12 C13 C14 C23 -169.74(19) . . . . ?
C10 C9 C14 C13 -15.6(3) . . . . ?
Sn1 C9 C14 C13 140.59(16) . . . . ?
C10 C9 C14 C23 156.20(19) . . . . ?
Sn1 C9 C14 C23 -47.6(3) . . . . ?
C11 C10 C15 C16 169.98(19) . . . . ?
C9 C10 C15 C16 -23.1(3) . . . . ?
C11 C10 C15 C17 44.7(3) . . . . ?
C9 C10 C15 C17 -148.3(2) . . . . ?
C11 C10 C15 C18 -73.8(2) . . . . ?
C9 C10 C15 C18 93.2(2) . . . . ?
C13 C12 C19A C21A 106.0(4) . . . . ?
C11 C12 C19A C21A -74.4(5) . . . . ?
C13 C12 C19A C22A -13.9(6) . . . . ?
C11 C12 C19A C22A 165.7(4) . . . . ?
C13 C12 C19A C20A -133.1(4) . . . . ?
C11 C12 C19A C20A 46.5(5) . . . . ?
C13 C12 C19B C21B 96.4(12) . . . . ?
C11 C12 C19B C21B -89.2(14) . . . . ?
C13 C12 C19B C22B -25.9(16) . . . . ?
C11 C12 C19B C22B 148.6(13) . . . . ?
C13 C12 C19B C20B -147.8(12) . . . . ?
C11 C12 C19B C20B 26.7(16) . . . . ?
C13 C14 C23 C24 175.62(18) . . . . ?
C9 C14 C23 C24 3.5(3) . . . . ?
C13 C14 C23 C25 -60.2(2) . . . . ?
C9 C14 C23 C25 127.8(2) . . . . ?
C13 C14 C23 C26 58.7(2) . . . . ?
C9 C14 C23 C26 -113.4(2) . . . . ?
Sn1 C27 C28 C29 36.4(2) . . . . ?
Sn1 C27 C28 C31 -88.76(18) . . . . ?
Sn1 C27 C28 C30 153.77(14) . . . . ?
C29 C28 C31 C36 179.35(17) . . . . ?
C30 C28 C31 C36 60.9(2) . . . . ?
C27 C28 C31 C36 -56.3(2) . . . . ?
C29 C28 C31 C32 0.2(3) . . . . ?
C30 C28 C31 C32 -118.3(2) . . . . ?
C27 C28 C31 C32 124.60(19) . . . . ?
C36 C31 C32 C33 0.7(3) . . . . ?
C28 C31 C32 C33 179.80(17) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C31 C32 C33 C37 177.41(18) . . . . ?
C32 C33 C34 C35 -0.5(3) . . . . ?
C37 C33 C34 C35 -177.84(18) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C33 C34 C35 C41 179.00(19) . . . . ?
C32 C31 C36 C35 -1.2(3) . . . . ?
C28 C31 C36 C35 179.63(18) . . . . ?
C34 C35 C36 C31 0.9(3) . . . . ?
C41 C35 C36 C31 -178.15(18) . . . . ?
C34 C33 C37 C39 -179.86(19) . . . . ?
C32 C33 C37 C39 2.9(3) . . . . ?
C34 C33 C37 C38 60.3(2) . . . . ?
C32 C33 C37 C38 -116.9(2) . . . . ?
C34 C33 C37 C40 -59.5(2) . . . . ?
C32 C33 C37 C40 123.3(2) . . . . ?
C34 C35 C41 C43 118.5(2) . . . . ?
C36 C35 C41 C43 -62.5(3) . . . . ?
C34 C35 C41 C42 -2.1(3) . . . . ?
C36 C35 C41 C42 176.9(2) . . . . ?
C34 C35 C41 C44 -121.9(2) . . . . ?
C36 C35 C41 C44 57.1(3) . . . . ?

_refine_diff_density_max         1.571
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_mt281b
_database_code_depnum_ccdc_archive 'CCDC 1872846'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H32 Cl N2 Sn, C6 H6'
_chemical_formula_sum            'C35 H38 Cl N2 Sn'
_chemical_formula_weight         640.81

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'
Cl Cl 0.1484 0.1585 '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'

#==============================================================================

# CRYSTAL DATA 

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

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

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

_cell_length_a                   12.3272(9)
_cell_length_b                   23.0867(17)
_cell_length_c                   22.4402(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.327(2)
_cell_angle_gamma                90
_cell_volume                     6239.1(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9416
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      29.07

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             2632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.930
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2016)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            191077
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_av_R_equivalents  0.1451
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.057
_diffrn_reflns_theta_max         28.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15816
_reflns_number_gt                11137
_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       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+8.0687P] 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         15816
_refine_ls_number_parameters     762
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0632
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
N1 N 0.1019(2) 0.29920(10) 0.32822(11) 0.0160(5) Uani 1 1 d . . . . .
N2 N 0.1408(2) 0.41248(10) 0.33923(11) 0.0155(5) Uani 1 1 d . . . . .
N3 N -0.0313(2) 0.06709(10) 0.27305(12) 0.0229(6) Uani 1 1 d . . . . .
N4 N 0.0580(2) 0.65336(11) 0.31363(12) 0.0260(6) Uani 1 1 d . . . . .
Cl3 Cl -0.03096(6) 0.36186(4) 0.44308(4) 0.02608(18) Uani 1 1 d . . . . .
Cl4 Cl 0.32719(6) 0.33863(3) 0.27333(3) 0.02108(17) Uani 1 1 d . . . . .
Sn1 Sn 0.12915(2) 0.35120(2) 0.40301(2) 0.01267(5) Uani 1 1 d . . . . .
Sn2 Sn 0.13730(2) 0.35786(2) 0.26764(2) 0.01227(5) Uani 1 1 d . . . . .
C1 C 0.0704(2) 0.24115(12) 0.31659(13) 0.0150(6) Uani 1 1 d . . . . .
C2 C 0.1183(2) 0.20769(12) 0.27710(13) 0.0180(7) Uani 1 1 d . . . . .
H2 H 0.1763 0.2239 0.2605 0.022 Uiso 1 1 calc R U . . .
C3 C 0.0838(2) 0.15154(13) 0.26138(13) 0.0197(6) Uani 1 1 d . . . . .
H3 H 0.1174 0.1304 0.2338 0.024 Uiso 1 1 calc R U . . .
C4 C 0.0002(2) 0.12553(12) 0.28564(13) 0.0173(6) Uani 1 1 d . . . . .
C5 C -0.0479(2) 0.15888(12) 0.32518(13) 0.0179(6) Uani 1 1 d . . . . .
H5 H -0.1055 0.1426 0.3420 0.021 Uiso 1 1 calc R U . . .
C6 C -0.0132(2) 0.21532(12) 0.34031(13) 0.0167(6) Uani 1 1 d . . . . .
H6 H -0.0474 0.2367 0.3675 0.020 Uiso 1 1 calc R U . . .
C7 C -0.1438(3) 0.05201(15) 0.27613(18) 0.0390(9) Uani 1 1 d . . . . .
H7A H -0.1545 0.0587 0.3176 0.059 Uiso 1 1 calc R U . . .
H7B H -0.1571 0.0111 0.2655 0.059 Uiso 1 1 calc R U . . .
H7C H -0.1959 0.0761 0.2474 0.059 Uiso 1 1 calc R U . . .
C8 C 0.0042(3) 0.03993(14) 0.22220(16) 0.0318(8) Uani 1 1 d . . . . .
H8A H -0.0274 0.0609 0.1845 0.048 Uiso 1 1 calc R U . . .
H8B H -0.0213 -0.0004 0.2184 0.048 Uiso 1 1 calc R U . . .
H8C H 0.0854 0.0409 0.2292 0.048 Uiso 1 1 calc R U . . .
C9 C 0.1258(2) 0.47267(11) 0.33591(13) 0.0140(6) Uani 1 1 d . . . . .
C10 C 0.1704(2) 0.50527(12) 0.29487(13) 0.0162(6) Uani 1 1 d . . . . .
H10 H 0.2179 0.4869 0.2724 0.019 Uiso 1 1 calc R U . . .
C11 C 0.1472(2) 0.56422(13) 0.28572(14) 0.0194(7) Uani 1 1 d . . . . .
H11 H 0.1762 0.5848 0.2559 0.023 Uiso 1 1 calc R U . . .
C12 C 0.0823(2) 0.59309(12) 0.31958(14) 0.0187(7) Uani 1 1 d . . . . .
C13 C 0.0437(2) 0.56125(12) 0.36366(14) 0.0204(7) Uani 1 1 d . . . . .
H13 H 0.0030 0.5805 0.3892 0.024 Uiso 1 1 calc R U . . .
C14 C 0.0631(2) 0.50238(12) 0.37111(14) 0.0176(6) Uani 1 1 d . . . . .
H14 H 0.0333 0.4818 0.4006 0.021 Uiso 1 1 calc R U . . .
C15 C 0.1073(3) 0.68459(14) 0.27022(17) 0.0351(9) Uani 1 1 d . . . . .
H15A H 0.1881 0.6795 0.2805 0.053 Uiso 1 1 calc R U . . .
H15B H 0.0895 0.7259 0.2716 0.053 Uiso 1 1 calc R U . . .
H15C H 0.0778 0.6696 0.2291 0.053 Uiso 1 1 calc R U . . .
C16 C -0.0578(3) 0.66872(15) 0.30850(19) 0.0412(10) Uani 1 1 d . . . . .
H16A H -0.1017 0.6540 0.2699 0.062 Uiso 1 1 calc R U . . .
H16B H -0.0649 0.7110 0.3097 0.062 Uiso 1 1 calc R U . . .
H16C H -0.0850 0.6516 0.3425 0.062 Uiso 1 1 calc R U . . .
C17 C 0.2670(2) 0.33756(12) 0.47754(12) 0.0134(6) Uani 1 1 d . . . . .
C18 C 0.2933(2) 0.28089(12) 0.49856(13) 0.0155(6) Uani 1 1 d . . . . .
C19 C 0.3885(2) 0.27155(13) 0.54343(14) 0.0213(7) Uani 1 1 d . . . . .
H19 H 0.4079 0.2333 0.5572 0.026 Uiso 1 1 calc R U . . .
C20 C 0.4551(3) 0.31742(14) 0.56822(15) 0.0280(8) Uani 1 1 d . . . . .
H20 H 0.5203 0.3106 0.5986 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4267(3) 0.37325(13) 0.54867(15) 0.0244(7) Uani 1 1 d . . . . .
H21 H 0.4717 0.4047 0.5668 0.029 Uiso 1 1 calc R U . . .
C22 C 0.3335(2) 0.38420(12) 0.50297(13) 0.0150(6) Uani 1 1 d . . . . .
C23 C 0.2211(2) 0.22932(12) 0.47819(13) 0.0151(6) Uani 1 1 d . . . . .
C24 C 0.2502(3) 0.18940(13) 0.43718(13) 0.0194(7) Uani 1 1 d . . . . .
C25 C 0.1929(3) 0.13702(13) 0.42746(14) 0.0240(7) Uani 1 1 d . . . . .
H25 H 0.2124 0.1099 0.3996 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1089(3) 0.12315(13) 0.45686(15) 0.0247(8) Uani 1 1 d . . . . .
C27 C 0.0784(3) 0.16410(13) 0.49530(14) 0.0234(7) Uani 1 1 d . . . . .
H27 H 0.0180 0.1559 0.5141 0.028 Uiso 1 1 calc R U . . .
C28 C 0.1333(2) 0.21692(12) 0.50729(13) 0.0177(7) Uani 1 1 d . . . . .
C29 C 0.3434(3) 0.20199(15) 0.40556(15) 0.0290(8) Uani 1 1 d . . . . .
H29A H 0.3284 0.2384 0.3829 0.044 Uiso 1 1 calc R U . . .
H29B H 0.3494 0.1704 0.3773 0.044 Uiso 1 1 calc R U . . .
H29C H 0.4132 0.2054 0.4359 0.044 Uiso 1 1 calc R U . . .
C30 C 0.0509(3) 0.06499(14) 0.44711(17) 0.0403(10) Uani 1 1 d . . . . .
H30A H 0.0327 0.0559 0.4034 0.061 Uiso 1 1 calc R U . . .
H30B H -0.0176 0.0665 0.4627 0.061 Uiso 1 1 calc R U . . .
H30C H 0.0999 0.0349 0.4689 0.061 Uiso 1 1 calc R U . . .
C31 C 0.1003(3) 0.25714(13) 0.55313(14) 0.0235(7) Uani 1 1 d . . . . .
H31A H 0.0196 0.2623 0.5434 0.035 Uiso 1 1 calc R U . . .
H31B H 0.1366 0.2948 0.5517 0.035 Uiso 1 1 calc R U . . .
H31C H 0.1234 0.2406 0.5941 0.035 Uiso 1 1 calc R U . . .
C32 C 0.3083(2) 0.44631(12) 0.48665(13) 0.0152(6) Uani 1 1 d . . . . .
C33 C 0.3554(2) 0.47403(13) 0.44294(13) 0.0170(6) Uani 1 1 d . . . . .
C34 C 0.3370(2) 0.53329(13) 0.43392(14) 0.0208(7) Uani 1 1 d . . . . .
H34 H 0.3657 0.5521 0.4029 0.025 Uiso 1 1 calc R U . . .
C35 C 0.2787(3) 0.56574(13) 0.46824(15) 0.0240(7) Uani 1 1 d . . . . .
C36 C 0.2332(3) 0.53739(13) 0.51167(15) 0.0244(7) Uani 1 1 d . . . . .
H36 H 0.1923 0.5590 0.5355 0.029 Uiso 1 1 calc R U . . .
C37 C 0.2462(3) 0.47817(13) 0.52112(14) 0.0206(7) Uani 1 1 d . . . . .
C38 C 0.4268(3) 0.44228(14) 0.40732(14) 0.0248(7) Uani 1 1 d . . . . .
H38A H 0.5046 0.4445 0.4290 0.037 Uiso 1 1 calc R U . . .
H38B H 0.4187 0.4600 0.3669 0.037 Uiso 1 1 calc R U . . .
H38C H 0.4036 0.4016 0.4027 0.037 Uiso 1 1 calc R U . . .
C39 C 0.2645(3) 0.63036(13) 0.45878(17) 0.0358(9) Uani 1 1 d . . . . .
H39A H 0.3252 0.6506 0.4862 0.054 Uiso 1 1 calc R U . . .
H39B H 0.1934 0.6424 0.4677 0.054 Uiso 1 1 calc R U . . .
H39C H 0.2657 0.6399 0.4164 0.054 Uiso 1 1 calc R U . . .
C40A C 0.1961(3) 0.44920(15) 0.56942(16) 0.0333(9) Uani 1 1 d . . . . .
H40A H 0.1571 0.4782 0.5890 0.050 Uiso 1 1 calc R U . . .
H40B H 0.2552 0.4314 0.6001 0.050 Uiso 1 1 calc R U . . .
H40C H 0.1435 0.4193 0.5504 0.050 Uiso 1 1 calc R U . . .
C41 C 0.0443(2) 0.37115(11) 0.17593(13) 0.0138(6) Uani 1 1 d . . . . .
C42 C 0.0942(2) 0.38093(11) 0.12612(13) 0.0132(6) Uani 1 1 d . . . . .
C43 C 0.0262(2) 0.38979(12) 0.06871(13) 0.0179(6) Uani 1 1 d . . . . .
H43 H 0.0591 0.3962 0.0346 0.021 Uiso 1 1 calc R U . . .
C44 C -0.0878(2) 0.38936(13) 0.06053(14) 0.0194(7) Uani 1 1 d . . . . .
H44 H -0.1329 0.3952 0.0210 0.023 Uiso 1 1 calc R U . . .
C45 C -0.1364(2) 0.38045(12) 0.10957(14) 0.0184(7) Uani 1 1 d . . . . .
H45 H -0.2151 0.3806 0.1035 0.022 Uiso 1 1 calc R U . . .
C46 C -0.0721(2) 0.37120(11) 0.16810(13) 0.0149(6) Uani 1 1 d . . . . .
C47 C 0.2167(2) 0.38399(12) 0.13134(12) 0.0134(6) Uani 1 1 d . . . . .
C48 C 0.2774(2) 0.33411(12) 0.12409(13) 0.0171(6) Uani 1 1 d . . . . .
C49 C 0.3912(2) 0.33794(13) 0.12941(13) 0.0202(7) Uani 1 1 d . . . . .
H49 H 0.4318 0.3041 0.1239 0.024 Uiso 1 1 calc R U . . .
C50 C 0.4473(3) 0.38997(14) 0.14252(14) 0.0221(7) Uani 1 1 d . . . . .
C51 C 0.3861(2) 0.43946(14) 0.14810(13) 0.0206(7) Uani 1 1 d . . . . .
H51 H 0.4237 0.4754 0.1566 0.025 Uiso 1 1 calc R U . . .
C52 C 0.2714(2) 0.43777(13) 0.14161(12) 0.0158(6) Uani 1 1 d . . . . .
C53 C 0.2192(3) 0.27664(13) 0.11064(15) 0.0261(8) Uani 1 1 d . . . . .
H53A H 0.2735 0.2468 0.1064 0.039 Uiso 1 1 calc R U . . .
H53B H 0.1630 0.2795 0.0726 0.039 Uiso 1 1 calc R U . . .
H53C H 0.1833 0.2663 0.1442 0.039 Uiso 1 1 calc R U . . .
C54 C 0.5721(3) 0.39312(16) 0.15062(16) 0.0337(9) Uani 1 1 d . . . . .
H54A H 0.5920 0.4279 0.1303 0.051 Uiso 1 1 calc R U . . .
H54B H 0.5987 0.3587 0.1326 0.051 Uiso 1 1 calc R U . . .
H54C H 0.6064 0.3948 0.1942 0.051 Uiso 1 1 calc R U . . .
C55 C 0.2074(3) 0.49325(12) 0.14291(14) 0.0214(7) Uani 1 1 d . . . . .
H55A H 0.2571 0.5232 0.1645 0.032 Uiso 1 1 calc R U . . .
H55B H 0.1467 0.4866 0.1641 0.032 Uiso 1 1 calc R U . . .
H55C H 0.1767 0.5060 0.1011 0.032 Uiso 1 1 calc R U . . .
C65 C -0.1304(2) 0.36339(13) 0.21961(13) 0.0163(6) Uani 1 1 d . . . . .
C66 C -0.1530(2) 0.41248(13) 0.25214(14) 0.0194(7) Uani 1 1 d . . . . .
C67 C -0.2140(2) 0.40528(14) 0.29757(14) 0.0233(7) Uani 1 1 d . . . . .
H67 H -0.2276 0.4380 0.3206 0.028 Uiso 1 1 calc R U . . .
C68 C -0.2551(2) 0.35183(16) 0.30996(14) 0.0275(7) Uani 1 1 d . . . . .
C69 C -0.2334(2) 0.30448(14) 0.27658(14) 0.0237(7) Uani 1 1 d . . . . .
H69 H -0.2615 0.2677 0.2847 0.028 Uiso 1 1 calc R U . . .
C70 C -0.1718(2) 0.30897(13) 0.23161(14) 0.0182(7) Uani 1 1 d . . . . .
C71 C -0.1194(3) 0.47203(13) 0.23541(15) 0.0252(8) Uani 1 1 d . . . . .
H71A H -0.0420 0.4712 0.2311 0.038 Uiso 1 1 calc R U . . .
H71B H -0.1270 0.4995 0.2675 0.038 Uiso 1 1 calc R U . . .
H71C H -0.1674 0.4841 0.1967 0.038 Uiso 1 1 calc R U . . .
C72 C -0.3245(3) 0.34578(19) 0.35760(16) 0.0426(10) Uani 1 1 d . . . . .
H72A H -0.3990 0.3322 0.3382 0.064 Uiso 1 1 calc R U . . .
H72B H -0.3300 0.3834 0.3769 0.064 Uiso 1 1 calc R U . . .
H72C H -0.2895 0.3178 0.3886 0.064 Uiso 1 1 calc R U . . .
C73 C -0.1531(3) 0.25657(13) 0.19504(15) 0.0240(7) Uani 1 1 d . . . . .
H73A H -0.1830 0.2221 0.2114 0.036 Uiso 1 1 calc R U . . .
H73B H -0.0734 0.2514 0.1976 0.036 Uiso 1 1 calc R U . . .
H73C H -0.1909 0.2620 0.1523 0.036 Uiso 1 1 calc R U . . .
C74A C 0.2620(7) 0.4070(6) 0.9783(4) 0.036(2) Uani 0.75(3) 1 d D U P A 1
H74A H 0.3216 0.4086 1.0129 0.043 Uiso 0.75(3) 1 calc R U P A 1
C75A C 0.1993(8) 0.4563(5) 0.9607(4) 0.0373(17) Uani 0.75(3) 1 d D U P A 1
H75A H 0.2168 0.4915 0.9826 0.045 Uiso 0.75(3) 1 calc R U P A 1
C76A C 0.1118(11) 0.4541(4) 0.9114(5) 0.043(2) Uani 0.75(3) 1 d D U P A 1
H76A H 0.0672 0.4874 0.8996 0.052 Uiso 0.75(3) 1 calc R U P A 1
C77A C 0.0891(10) 0.4036(4) 0.8794(6) 0.059(3) Uani 0.75(3) 1 d D U P A 1
H77A H 0.0292 0.4022 0.8449 0.070 Uiso 0.75(3) 1 calc R U P A 1
C78A C 0.1515(9) 0.3552(4) 0.8965(7) 0.067(3) Uani 0.75(3) 1 d D U P A 1
H78A H 0.1344 0.3205 0.8737 0.081 Uiso 0.75(3) 1 calc R U P A 1
C79A C 0.2399(9) 0.3560(5) 0.9469(6) 0.049(2) Uani 0.75(3) 1 d D U P A 1
H79A H 0.2834 0.3223 0.9591 0.059 Uiso 0.75(3) 1 calc R U P A 1
C74B C 0.254(2) 0.3840(19) 0.9720(10) 0.043(5) Uani 0.25(3) 1 d DG U P A 2
H74B H 0.3062 0.3765 1.0088 0.051 Uiso 0.25(3) 1 calc R U P A 2
C75B C 0.209(2) 0.4392(16) 0.9602(12) 0.051(6) Uani 0.25(3) 1 d DG U P A 2
H75B H 0.2311 0.4694 0.9890 0.061 Uiso 0.25(3) 1 calc R U P A 2
C76B C 0.132(3) 0.4501(11) 0.9064(14) 0.048(7) Uani 0.25(3) 1 d DG U P A 2
H76B H 0.1017 0.4878 0.8983 0.058 Uiso 0.25(3) 1 calc R U P A 2
C77B C 0.100(3) 0.4058(13) 0.8643(13) 0.054(6) Uani 0.25(3) 1 d DG U P A 2
H77B H 0.0474 0.4133 0.8275 0.065 Uiso 0.25(3) 1 calc R U P A 2
C78B C 0.145(3) 0.3507(12) 0.8761(14) 0.062(6) Uani 0.25(3) 1 d DG U P A 2
H78B H 0.1225 0.3204 0.8474 0.074 Uiso 0.25(3) 1 calc R U P A 2
C79B C 0.221(2) 0.3397(14) 0.9300(14) 0.054(6) Uani 0.25(3) 1 d DG U P A 2
H79B H 0.2519 0.3020 0.9380 0.065 Uiso 0.25(3) 1 calc R U P A 2


#==============================================================================

# MOLECULAR GEOMETRY 

_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
N1 C1 1.404(3) . ?
N1 Sn2 2.031(2) . ?
N1 Sn1 2.032(2) . ?
N2 C9 1.402(3) . ?
N2 Sn2 2.035(2) . ?
N2 Sn1 2.039(2) . ?
N3 C4 1.416(4) . ?
N3 C7 1.445(4) . ?
N3 C8 1.449(4) . ?
N4 C12 1.424(4) . ?
N4 C15 1.446(4) . ?
N4 C16 1.451(4) . ?
Cl3 Sn1 2.3499(8) . ?
Cl4 Sn2 2.3591(8) . ?
Sn1 C17 2.138(3) . ?
Sn1 Sn2 3.0647(3) . ?
Sn2 C41 2.153(3) . ?
C1 C6 1.391(4) . ?
C1 C2 1.398(4) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(4) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.390(4) . ?
C9 C14 1.397(4) . ?
C10 C11 1.397(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(4) . ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.399(4) . ?
C17 C18 1.405(4) . ?
C18 C19 1.390(4) . ?
C18 C23 1.498(4) . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C22 C32 1.496(4) . ?
C23 C24 1.402(4) . ?
C23 C28 1.407(4) . ?
C24 C25 1.394(4) . ?
C24 C29 1.502(4) . ?
C25 C26 1.379(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(4) . ?
C26 C30 1.515(4) . ?
C27 C28 1.393(4) . ?
C27 H27 0.9500 . ?
C28 C31 1.505(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.397(4) . ?
C32 C37 1.407(4) . ?
C33 C34 1.394(4) . ?
C33 C38 1.500(4) . ?
C34 C35 1.381(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(5) . ?
C35 C39 1.512(4) . ?
C36 C37 1.388(4) . ?
C36 H36 0.9500 . ?
C37 C40A 1.513(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41 C42 1.404(4) . ?
C41 C46 1.409(4) . ?
C42 C43 1.394(4) . ?
C42 C47 1.491(4) . ?
C43 C44 1.379(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(4) . ?
C45 H45 0.9500 . ?
C46 C65 1.496(4) . ?
C47 C48 1.402(4) . ?
C47 C52 1.408(4) . ?
C48 C49 1.386(4) . ?
C48 C53 1.508(4) . ?
C49 C50 1.386(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(4) . ?
C50 C54 1.511(4) . ?
C51 C52 1.392(4) . ?
C51 H51 0.9500 . ?
C52 C55 1.508(4) . ?
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 . ?
C65 C70 1.404(4) . ?
C65 C66 1.408(4) . ?
C66 C67 1.399(4) . ?
C66 C71 1.506(4) . ?
C67 C68 1.385(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.383(5) . ?
C68 C72 1.512(4) . ?
C69 C70 1.390(4) . ?
C69 H69 0.9500 . ?
C70 C73 1.507(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74A C79A 1.368(9) . ?
C74A C75A 1.386(8) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.371(8) . ?
C75A H75A 0.9500 . ?
C76A C77A 1.365(8) . ?
C76A H76A 0.9500 . ?
C77A C78A 1.365(8) . ?
C77A H77A 0.9500 . ?
C78A C79A 1.393(9) . ?
C78A H78A 0.9500 . ?
C79A H79A 0.9500 . ?
C74B C75B 1.3900 . ?
C74B C79B 1.3900 . ?
C74B H74B 0.9500 . ?
C75B C76B 1.3900 . ?
C75B H75B 0.9500 . ?
C76B C77B 1.3900 . ?
C76B H76B 0.9500 . ?
C77B C78B 1.3900 . ?
C77B H77B 0.9500 . ?
C78B C79B 1.3900 . ?
C78B H78B 0.9500 . ?
C79B H79B 0.9500 . ?

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
C1 N1 Sn2 127.04(19) . . ?
C1 N1 Sn1 135.04(19) . . ?
Sn2 N1 Sn1 97.92(10) . . ?
C9 N2 Sn2 126.30(19) . . ?
C9 N2 Sn1 134.2(2) . . ?
Sn2 N2 Sn1 97.54(9) . . ?
C4 N3 C7 116.5(3) . . ?
C4 N3 C8 116.9(3) . . ?
C7 N3 C8 112.8(3) . . ?
C12 N4 C15 116.1(3) . . ?
C12 N4 C16 115.5(3) . . ?
C15 N4 C16 111.9(3) . . ?
N1 Sn1 N2 81.61(9) . . ?
N1 Sn1 C17 121.49(10) . . ?
N2 Sn1 C17 119.19(10) . . ?
N1 Sn1 Cl3 111.96(7) . . ?
N2 Sn1 Cl3 112.76(7) . . ?
C17 Sn1 Cl3 107.96(8) . . ?
N1 Sn1 Sn2 41.03(7) . . ?
N2 Sn1 Sn2 41.18(6) . . ?
C17 Sn1 Sn2 126.44(7) . . ?
Cl3 Sn1 Sn2 125.59(2) . . ?
N1 Sn2 N2 81.74(9) . . ?
N1 Sn2 C41 126.04(10) . . ?
N2 Sn2 C41 125.69(10) . . ?
N1 Sn2 Cl4 100.98(7) . . ?
N2 Sn2 Cl4 102.71(7) . . ?
C41 Sn2 Cl4 113.46(8) . . ?
N1 Sn2 Sn1 41.06(7) . . ?
N2 Sn2 Sn1 41.28(7) . . ?
C41 Sn2 Sn1 146.23(8) . . ?
Cl4 Sn2 Sn1 100.313(19) . . ?
C6 C1 C2 117.0(3) . . ?
C6 C1 N1 122.4(3) . . ?
C2 C1 N1 120.5(3) . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 N3 121.0(3) . . ?
C3 C4 N3 121.7(3) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 117.0(3) . . ?
C10 C9 N2 120.4(3) . . ?
C14 C9 N2 122.6(3) . . ?
C9 C10 C11 121.8(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 117.4(3) . . ?
C11 C12 N4 123.6(3) . . ?
C13 C12 N4 119.0(3) . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C9 121.1(3) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 120.4(3) . . ?
C22 C17 Sn1 120.3(2) . . ?
C18 C17 Sn1 119.2(2) . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 C23 116.9(3) . . ?
C17 C18 C23 123.9(3) . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 121.1(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 118.8(3) . . ?
C21 C22 C32 116.8(3) . . ?
C17 C22 C32 124.4(3) . . ?
C24 C23 C28 120.0(3) . . ?
C24 C23 C18 120.3(3) . . ?
C28 C23 C18 119.1(3) . . ?
C25 C24 C23 118.8(3) . . ?
C25 C24 C29 120.5(3) . . ?
C23 C24 C29 120.7(3) . . ?
C26 C25 C24 122.2(3) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 118.1(3) . . ?
C25 C26 C30 121.1(3) . . ?
C27 C26 C30 120.8(3) . . ?
C26 C27 C28 122.2(3) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C23 118.6(3) . . ?
C27 C28 C31 118.8(3) . . ?
C23 C28 C31 122.6(3) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 120.2(3) . . ?
C33 C32 C22 121.0(3) . . ?
C37 C32 C22 118.4(3) . . ?
C34 C33 C32 118.2(3) . . ?
C34 C33 C38 119.8(3) . . ?
C32 C33 C38 121.9(3) . . ?
C35 C34 C33 122.6(3) . . ?
C35 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C34 C35 C36 118.2(3) . . ?
C34 C35 C39 121.0(3) . . ?
C36 C35 C39 120.8(3) . . ?
C37 C36 C35 121.4(3) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C32 119.3(3) . . ?
C36 C37 C40A 119.6(3) . . ?
C32 C37 C40A 121.1(3) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40A H40A 109.5 . . ?
C37 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C42 C41 C46 120.5(3) . . ?
C42 C41 Sn2 123.4(2) . . ?
C46 C41 Sn2 116.1(2) . . ?
C43 C42 C41 118.7(3) . . ?
C43 C42 C47 117.7(3) . . ?
C41 C42 C47 123.6(2) . . ?
C44 C43 C42 121.1(3) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C45 C44 C43 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 121.2(3) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C41 118.4(3) . . ?
C45 C46 C65 118.4(3) . . ?
C41 C46 C65 123.2(3) . . ?
C48 C47 C52 119.6(3) . . ?
C48 C47 C42 120.6(3) . . ?
C52 C47 C42 119.7(2) . . ?
C49 C48 C47 119.6(3) . . ?
C49 C48 C53 120.2(3) . . ?
C47 C48 C53 120.2(3) . . ?
C48 C49 C50 121.6(3) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C49 C50 C51 118.4(3) . . ?
C49 C50 C54 121.1(3) . . ?
C51 C50 C54 120.5(3) . . ?
C50 C51 C52 121.8(3) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 H51 119.1 . . ?
C51 C52 C47 118.8(3) . . ?
C51 C52 C55 119.9(3) . . ?
C47 C52 C55 121.2(3) . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C70 C65 C66 120.0(3) . . ?
C70 C65 C46 120.7(3) . . ?
C66 C65 C46 119.0(3) . . ?
C67 C66 C65 118.6(3) . . ?
C67 C66 C71 120.6(3) . . ?
C65 C66 C71 120.6(3) . . ?
C68 C67 C66 121.9(3) . . ?
C68 C67 H67 119.0 . . ?
C66 C67 H67 119.0 . . ?
C69 C68 C67 118.3(3) . . ?
C69 C68 C72 120.9(3) . . ?
C67 C68 C72 120.7(3) . . ?
C68 C69 C70 122.2(3) . . ?
C68 C69 H69 118.9 . . ?
C70 C69 H69 118.9 . . ?
C69 C70 C65 118.9(3) . . ?
C69 C70 C73 120.4(3) . . ?
C65 C70 C73 120.7(3) . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 H72A 109.5 . . ?
C68 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C68 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C79A C74A C75A 121.6(6) . . ?
C79A C74A H74A 119.2 . . ?
C75A C74A H74A 119.2 . . ?
C76A C75A C74A 119.5(6) . . ?
C76A C75A H75A 120.2 . . ?
C74A C75A H75A 120.2 . . ?
C77A C76A C75A 119.6(6) . . ?
C77A C76A H76A 120.2 . . ?
C75A C76A H76A 120.2 . . ?
C76A C77A C78A 120.7(6) . . ?
C76A C77A H77A 119.6 . . ?
C78A C77A H77A 119.6 . . ?
C77A C78A C79A 120.9(6) . . ?
C77A C78A H78A 119.5 . . ?
C79A C78A H78A 119.5 . . ?
C74A C79A C78A 117.6(6) . . ?
C74A C79A H79A 121.2 . . ?
C78A C79A H79A 121.2 . . ?
C75B C74B C79B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C79B C74B H74B 120.0 . . ?
C74B C75B C76B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C77B C76B C75B 120.0 . . ?
C77B C76B H76B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C76B C77B C78B 120.0 . . ?
C76B C77B H77B 120.0 . . ?
C78B C77B H77B 120.0 . . ?
C79B C78B C77B 120.0 . . ?
C79B C78B H78B 120.0 . . ?
C77B C78B H78B 120.0 . . ?
C78B C79B C74B 120.0 . . ?
C78B C79B H79B 120.0 . . ?
C74B C79B H79B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn2 N1 C1 C6 -138.1(2) . . . . ?
Sn1 N1 C1 C6 42.9(4) . . . . ?
Sn2 N1 C1 C2 38.1(4) . . . . ?
Sn1 N1 C1 C2 -141.0(2) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
N1 C1 C2 C3 -175.5(3) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C2 C3 C4 N3 -176.1(3) . . . . ?
C7 N3 C4 C5 29.4(4) . . . . ?
C8 N3 C4 C5 167.0(3) . . . . ?
C7 N3 C4 C3 -153.4(3) . . . . ?
C8 N3 C4 C3 -15.8(4) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
N3 C4 C5 C6 176.6(3) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
N1 C1 C6 C5 176.0(3) . . . . ?
Sn2 N2 C9 C10 -38.8(4) . . . . ?
Sn1 N2 C9 C10 161.1(2) . . . . ?
Sn2 N2 C9 C14 138.7(2) . . . . ?
Sn1 N2 C9 C14 -21.4(4) . . . . ?
C14 C9 C10 C11 -4.6(4) . . . . ?
N2 C9 C10 C11 173.0(3) . . . . ?
C9 C10 C11 C12 2.9(5) . . . . ?
C10 C11 C12 C13 1.3(4) . . . . ?
C10 C11 C12 N4 178.3(3) . . . . ?
C15 N4 C12 C11 -1.3(4) . . . . ?
C16 N4 C12 C11 132.6(3) . . . . ?
C15 N4 C12 C13 175.6(3) . . . . ?
C16 N4 C12 C13 -50.5(4) . . . . ?
C11 C12 C13 C14 -3.9(5) . . . . ?
N4 C12 C13 C14 179.0(3) . . . . ?
C12 C13 C14 C9 2.2(5) . . . . ?
C10 C9 C14 C13 2.1(4) . . . . ?
N2 C9 C14 C13 -175.5(3) . . . . ?
C22 C17 C18 C19 -2.3(4) . . . . ?
Sn1 C17 C18 C19 174.5(2) . . . . ?
C22 C17 C18 C23 174.0(3) . . . . ?
Sn1 C17 C18 C23 -9.3(4) . . . . ?
C17 C18 C19 C20 1.6(5) . . . . ?
C23 C18 C19 C20 -174.9(3) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C19 C20 C21 C22 -1.9(5) . . . . ?
C20 C21 C22 C17 1.1(5) . . . . ?
C20 C21 C22 C32 178.1(3) . . . . ?
C18 C17 C22 C21 0.9(4) . . . . ?
Sn1 C17 C22 C21 -175.8(2) . . . . ?
C18 C17 C22 C32 -175.8(3) . . . . ?
Sn1 C17 C22 C32 7.5(4) . . . . ?
C19 C18 C23 C24 -78.9(4) . . . . ?
C17 C18 C23 C24 104.8(3) . . . . ?
C19 C18 C23 C28 91.9(3) . . . . ?
C17 C18 C23 C28 -84.4(4) . . . . ?
C28 C23 C24 C25 -1.9(4) . . . . ?
C18 C23 C24 C25 168.8(3) . . . . ?
C28 C23 C24 C29 179.8(3) . . . . ?
C18 C23 C24 C29 -9.5(4) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C29 C24 C25 C26 178.2(3) . . . . ?
C24 C25 C26 C27 2.7(4) . . . . ?
C24 C25 C26 C30 -177.8(3) . . . . ?
C25 C26 C27 C28 -3.4(5) . . . . ?
C30 C26 C27 C28 177.1(3) . . . . ?
C26 C27 C28 C23 1.4(4) . . . . ?
C26 C27 C28 C31 -175.6(3) . . . . ?
C24 C23 C28 C27 1.3(4) . . . . ?
C18 C23 C28 C27 -169.5(3) . . . . ?
C24 C23 C28 C31 178.1(3) . . . . ?
C18 C23 C28 C31 7.3(4) . . . . ?
C21 C22 C32 C33 87.6(4) . . . . ?
C17 C22 C32 C33 -95.7(4) . . . . ?
C21 C22 C32 C37 -85.4(4) . . . . ?
C17 C22 C32 C37 91.4(4) . . . . ?
C37 C32 C33 C34 -1.3(4) . . . . ?
C22 C32 C33 C34 -174.1(3) . . . . ?
C37 C32 C33 C38 177.0(3) . . . . ?
C22 C32 C33 C38 4.2(4) . . . . ?
C32 C33 C34 C35 3.0(4) . . . . ?
C38 C33 C34 C35 -175.3(3) . . . . ?
C33 C34 C35 C36 -2.6(5) . . . . ?
C33 C34 C35 C39 177.5(3) . . . . ?
C34 C35 C36 C37 0.5(5) . . . . ?
C39 C35 C36 C37 -179.6(3) . . . . ?
C35 C36 C37 C32 1.1(5) . . . . ?
C35 C36 C37 C40A 179.4(3) . . . . ?
C33 C32 C37 C36 -0.7(4) . . . . ?
C22 C32 C37 C36 172.3(3) . . . . ?
C33 C32 C37 C40A -179.0(3) . . . . ?
C22 C32 C37 C40A -6.0(4) . . . . ?
C46 C41 C42 C43 -1.0(4) . . . . ?
Sn2 C41 C42 C43 -179.2(2) . . . . ?
C46 C41 C42 C47 177.3(3) . . . . ?
Sn2 C41 C42 C47 -0.9(4) . . . . ?
C41 C42 C43 C44 0.4(4) . . . . ?
C47 C42 C43 C44 -178.0(3) . . . . ?
C42 C43 C44 C45 0.4(4) . . . . ?
C43 C44 C45 C46 -0.6(4) . . . . ?
C44 C45 C46 C41 0.0(4) . . . . ?
C44 C45 C46 C65 178.4(3) . . . . ?
C42 C41 C46 C45 0.8(4) . . . . ?
Sn2 C41 C46 C45 179.1(2) . . . . ?
C42 C41 C46 C65 -177.5(3) . . . . ?
Sn2 C41 C46 C65 0.8(3) . . . . ?
C43 C42 C47 C48 -90.6(3) . . . . ?
C41 C42 C47 C48 91.1(3) . . . . ?
C43 C42 C47 C52 87.3(3) . . . . ?
C41 C42 C47 C52 -91.0(3) . . . . ?
C52 C47 C48 C49 2.4(4) . . . . ?
C42 C47 C48 C49 -179.7(3) . . . . ?
C52 C47 C48 C53 -177.6(3) . . . . ?
C42 C47 C48 C53 0.2(4) . . . . ?
C47 C48 C49 C50 0.8(4) . . . . ?
C53 C48 C49 C50 -179.2(3) . . . . ?
C48 C49 C50 C51 -2.4(5) . . . . ?
C48 C49 C50 C54 177.6(3) . . . . ?
C49 C50 C51 C52 0.8(4) . . . . ?
C54 C50 C51 C52 -179.2(3) . . . . ?
C50 C51 C52 C47 2.4(4) . . . . ?
C50 C51 C52 C55 -175.0(3) . . . . ?
C48 C47 C52 C51 -3.9(4) . . . . ?
C42 C47 C52 C51 178.2(3) . . . . ?
C48 C47 C52 C55 173.4(3) . . . . ?
C42 C47 C52 C55 -4.5(4) . . . . ?
C45 C46 C65 C70 83.8(3) . . . . ?
C41 C46 C65 C70 -97.9(3) . . . . ?
C45 C46 C65 C66 -89.9(3) . . . . ?
C41 C46 C65 C66 88.5(3) . . . . ?
C70 C65 C66 C67 2.1(4) . . . . ?
C46 C65 C66 C67 175.8(3) . . . . ?
C70 C65 C66 C71 -173.6(3) . . . . ?
C46 C65 C66 C71 0.1(4) . . . . ?
C65 C66 C67 C68 -2.0(4) . . . . ?
C71 C66 C67 C68 173.8(3) . . . . ?
C66 C67 C68 C69 0.8(5) . . . . ?
C66 C67 C68 C72 -177.6(3) . . . . ?
C67 C68 C69 C70 0.2(5) . . . . ?
C72 C68 C69 C70 178.6(3) . . . . ?
C68 C69 C70 C65 -0.1(4) . . . . ?
C68 C69 C70 C73 -178.1(3) . . . . ?
C66 C65 C70 C69 -1.1(4) . . . . ?
C46 C65 C70 C69 -174.7(3) . . . . ?
C66 C65 C70 C73 176.9(3) . . . . ?
C46 C65 C70 C73 3.3(4) . . . . ?
C79A C74A C75A C76A 1.2(9) . . . . ?
C74A C75A C76A C77A -1.5(10) . . . . ?
C75A C76A C77A C78A 0.9(12) . . . . ?
C76A C77A C78A C79A 0.0(13) . . . . ?
C75A C74A C79A C78A -0.3(9) . . . . ?
C77A C78A C79A C74A -0.3(11) . . . . ?
C79B C74B C75B C76B 0.0 . . . . ?
C74B C75B C76B C77B 0.0 . . . . ?
C75B C76B C77B C78B 0.0 . . . . ?
C76B C77B C78B C79B 0.0 . . . . ?
C77B C78B C79B C74B 0.0 . . . . ?
C75B C74B C79B C78B 0.0 . . . . ?

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_mt341
_database_code_depnum_ccdc_archive 'CCDC 1872845'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H42 F12 N6 Si4 Sn'
_chemical_formula_sum            'C28 H42 F12 N6 Si4 Sn'
_chemical_formula_weight         921.72

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'
F F 0.0171 0.0103 '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'

#==============================================================================

# CRYSTAL DATA

_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                   17.2216(18)
_cell_length_b                   9.3053(9)
_cell_length_c                   24.296(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.831(3)
_cell_angle_gamma                90
_cell_volume                     3891.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      32.22

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.867
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40574
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.366
_diffrn_reflns_theta_max         32.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7041
_reflns_number_gt                6402
_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       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+3.6724P] 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         7041
_refine_ls_number_parameters     334
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0570
_refine_ls_wR_factor_gt          0.0550
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.5000 0.27731(2) 0.2500 0.01132(3) Uani 1 2 d S T P B .
N1 N 0.45764(7) 0.10225(11) 0.29157(4) 0.0174(2) Uani 1 1 d . . . . .
N2 N 0.47965(7) -0.02959(12) 0.27118(4) 0.0205(2) Uani 1 1 d . . . . .
N3 N 0.42603(6) 0.37875(12) 0.19795(5) 0.01687(19) Uani 1 1 d . . . . .
F1 F 0.33444(7) 0.38453(11) 0.48518(4) 0.0408(3) Uani 1 1 d . . . . .
F2 F 0.23639(5) 0.31981(12) 0.43577(5) 0.0389(2) Uani 1 1 d . . . . .
F3 F 0.32126(6) 0.45975(11) 0.40235(4) 0.0392(2) Uani 1 1 d . . . . .
C8A C 0.4240(2) -0.1443(4) 0.46803(14) 0.0242(5) Uani 0.705(3) 1 d D . P A 1
F4A F 0.3766(3) -0.2535(7) 0.4560(3) 0.0479(13) Uani 0.705(3) 1 d D . P A 1
F5A F 0.4958(2) -0.1982(5) 0.46345(15) 0.0389(7) Uani 0.705(3) 1 d D . P A 1
F6A F 0.41684(17) -0.1134(3) 0.52107(10) 0.0416(6) Uani 0.705(3) 1 d D . P A 1
C8B C 0.4132(7) -0.1481(10) 0.4671(4) 0.0242(5) Uani 0.234(3) 1 d D U P A 2
F4B F 0.3804(8) -0.2647(18) 0.4457(7) 0.0253(18) Uani 0.234(3) 1 d D U P A 2
F5B F 0.4888(5) -0.1737(13) 0.4770(4) 0.0308(17) Uani 0.234(3) 1 d D U P A 2
F6B F 0.3815(6) -0.1311(9) 0.5157(3) 0.0392(17) Uani 0.234(3) 1 d D U P A 2
C8C C 0.4008(9) -0.1467(15) 0.4676(6) 0.0242(5) Uani 0.061(2) 1 d D U P A 3
F4C F 0.4025(14) -0.267(3) 0.4389(10) 0.029(3) Uani 0.061(2) 1 d D U P A 3
F5C F 0.3409(10) -0.1564(19) 0.5013(7) 0.031(3) Uani 0.061(2) 1 d D U P A 3
F6C F 0.4648(10) -0.143(2) 0.4995(8) 0.033(3) Uani 0.061(2) 1 d D U P A 3
Si1 Si 0.45944(2) 0.52285(4) 0.15783(2) 0.01884(7) Uani 1 1 d . . . . .
Si2A Si 0.33834(8) 0.29051(17) 0.18079(6) 0.02349(17) Uani 0.829(5) 1 d D U P B
1
C12A C 0.27380(15) 0.2872(6) 0.24067(12) 0.0763(14) Uani 0.829(5) 1 d D U P B 1
H12A H 0.2959 0.2230 0.2691 0.114 Uiso 0.829(5) 1 calc R U P B 1
H12B H 0.2222 0.2524 0.2288 0.114 Uiso 0.829(5) 1 calc R U P B 1
H12C H 0.2693 0.3845 0.2557 0.114 Uiso 0.829(5) 1 calc R U P B 1
C13A C 0.2823(2) 0.3797(4) 0.12419(17) 0.0597(11) Uani 0.829(5) 1 d D U P B 1
H13A H 0.2666 0.4758 0.1360 0.090 Uiso 0.829(5) 1 calc R U P B 1
H13B H 0.2359 0.3227 0.1148 0.090 Uiso 0.829(5) 1 calc R U P B 1
H13C H 0.3146 0.3877 0.0919 0.090 Uiso 0.829(5) 1 calc R U P B 1
C14A C 0.35616(14) 0.1027(2) 0.15913(12) 0.0405(6) Uani 0.829(5) 1 d D U P B 1
H14A H 0.3942 0.1019 0.1299 0.061 Uiso 0.829(5) 1 calc R U P B 1
H14B H 0.3074 0.0598 0.1453 0.061 Uiso 0.829(5) 1 calc R U P B 1
H14C H 0.3764 0.0471 0.1907 0.061 Uiso 0.829(5) 1 calc R U P B 1
Si2B Si 0.3293(4) 0.3053(9) 0.1878(3) 0.02349(17) Uani 0.171(5) 1 d D U P B 2
C12B C 0.2624(5) 0.3947(15) 0.2343(4) 0.039(2) Uani 0.171(5) 1 d D U P B 2
H12D H 0.2735 0.3625 0.2722 0.059 Uiso 0.171(5) 1 calc R U P B 2
H12E H 0.2088 0.3701 0.2235 0.059 Uiso 0.171(5) 1 calc R U P B 2
H12F H 0.2695 0.4990 0.2321 0.059 Uiso 0.171(5) 1 calc R U P B 2
C13B C 0.3268(7) 0.1098(9) 0.1988(6) 0.050(3) Uani 0.171(5) 1 d D U P B 2
H13D H 0.3689 0.0644 0.1790 0.075 Uiso 0.171(5) 1 calc R U P B 2
H13E H 0.2768 0.0717 0.1851 0.075 Uiso 0.171(5) 1 calc R U P B 2
H13F H 0.3333 0.0893 0.2382 0.075 Uiso 0.171(5) 1 calc R U P B 2
C14B C 0.2984(8) 0.3389(16) 0.1147(4) 0.031(2) Uani 0.171(5) 1 d D U P B 2
H14D H 0.2999 0.4423 0.1072 0.046 Uiso 0.171(5) 1 calc R U P B 2
H14E H 0.2453 0.3031 0.1082 0.046 Uiso 0.171(5) 1 calc R U P B 2
H14F H 0.3336 0.2889 0.0903 0.046 Uiso 0.171(5) 1 calc R U P B 2
C1 C 0.42639(7) 0.09681(13) 0.34395(5) 0.0158(2) Uani 1 1 d . . . . .
C2 C 0.38546(7) 0.21549(14) 0.36262(5) 0.0175(2) Uani 1 1 d . . . . .
H2 H 0.3774 0.2962 0.3392 0.021 Uiso 1 1 calc R U . . .
C3 C 0.35649(7) 0.21658(14) 0.41513(5) 0.0178(2) Uani 1 1 d . . . . .
C4 C 0.36644(8) 0.09967(15) 0.45009(5) 0.0203(2) Uani 1 1 d . . . . .
H4 H 0.3460 0.1002 0.4859 0.024 Uiso 1 1 calc R U . . .
C5 C 0.40703(8) -0.01765(14) 0.43115(5) 0.0196(2) Uani 1 1 d D . . . .
C6 C 0.43740(8) -0.02093(14) 0.37883(5) 0.0182(2) Uani 1 1 d . . . . .
H6 H 0.4654 -0.1026 0.3670 0.022 Uiso 1 1 calc R U . . .
C7 C 0.31261(8) 0.34509(16) 0.43438(6) 0.0224(3) Uani 1 1 d . . . . .
C9 C 0.39215(10) 0.67956(17) 0.16057(7) 0.0315(3) Uani 1 1 d . . . . .
H9A H 0.3387 0.6470 0.1534 0.047 Uiso 1 1 calc R U . . .
H9B H 0.4061 0.7502 0.1326 0.047 Uiso 1 1 calc R U . . .
H9C H 0.3963 0.7238 0.1971 0.047 Uiso 1 1 calc R U . . .
C10 C 0.47001(10) 0.46381(19) 0.08498(6) 0.0299(3) Uani 1 1 d . . . . .
H10A H 0.4829 0.3613 0.0842 0.045 Uiso 1 1 calc R U . . .
H10B H 0.5116 0.5191 0.0682 0.045 Uiso 1 1 calc R U . . .
H10C H 0.4210 0.4801 0.0642 0.045 Uiso 1 1 calc R U . . .
C11 C 0.55594(8) 0.58824(14) 0.18515(6) 0.0213(2) Uani 1 1 d . . . . .
H11A H 0.5483 0.6509 0.2169 0.032 Uiso 1 1 calc R U . . .
H11B H 0.5819 0.6422 0.1564 0.032 Uiso 1 1 calc R U . . .
H11C H 0.5881 0.5059 0.1964 0.032 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY 

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N3 2.0025(10) . ?
Sn1 N3 2.0025(10) 2_655 ?
Sn1 N1 2.0623(10) . ?
Sn1 N1 2.0623(10) 2_655 ?
N1 N2 1.3806(15) . ?
N1 C1 1.3984(15) . ?
N2 N2 1.264(2) 2_655 ?
N3 Si2A 1.7574(18) . ?
N3 Si1 1.7649(12) . ?
N3 Si2B 1.810(8) . ?
F1 C7 1.3302(17) . ?
F2 C7 1.3351(17) . ?
F3 C7 1.3317(17) . ?
C8A F6A 1.330(3) . ?
C8A F4A 1.330(4) . ?
C8A F5A 1.343(3) . ?
C8A C5 1.503(3) . ?
C8B F4B 1.322(8) . ?
C8B F6B 1.326(8) . ?
C8B F5B 1.338(8) . ?
C8B C5 1.497(7) . ?
C8C F4C 1.322(9) . ?
C8C F6C 1.327(9) . ?
C8C F5C 1.342(9) . ?
C8C C5 1.498(8) . ?
Si1 C9 1.8651(15) . ?
Si1 C10 1.8678(15) . ?
Si1 C11 1.8714(14) . ?
Si2A C13A 1.851(3) . ?
Si2A C14A 1.853(3) . ?
Si2A C12A 1.859(3) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
Si2B C12B 1.838(8) . ?
Si2B C13B 1.839(9) . ?
Si2B C14B 1.863(9) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C1 C2 1.3939(18) . ?
C1 C6 1.3944(17) . ?
C2 C3 1.3845(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.3874(19) . ?
C3 C7 1.4975(19) . ?
C4 C5 1.3831(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.3902(17) . ?
C6 H6 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Sn1 N3 123.76(6) . 2_655 ?
N3 Sn1 N1 116.99(5) . . ?
N3 Sn1 N1 106.91(4) 2_655 . ?
N3 Sn1 N1 106.91(4) . 2_655 ?
N3 Sn1 N1 116.99(5) 2_655 2_655 ?
N1 Sn1 N1 75.65(6) . 2_655 ?
N2 N1 C1 114.35(10) . . ?
N2 N1 Sn1 114.88(8) . . ?
C1 N1 Sn1 128.81(8) . . ?
N2 N2 N1 117.26(6) 2_655 . ?
Si2A N3 Si1 121.12(8) . . ?
Si1 N3 Si2B 121.8(3) . . ?
Si2A N3 Sn1 117.00(8) . . ?
Si1 N3 Sn1 119.66(6) . . ?
Si2B N3 Sn1 118.2(3) . . ?
F6A C8A F4A 107.6(3) . . ?
F6A C8A F5A 105.9(3) . . ?
F4A C8A F5A 104.9(4) . . ?
F6A C8A C5 112.7(3) . . ?
F4A C8A C5 111.3(5) . . ?
F5A C8A C5 113.9(3) . . ?
F4B C8B F6B 105.3(8) . . ?
F4B C8B F5B 109.0(9) . . ?
F6B C8B F5B 106.7(8) . . ?
F4B C8B C5 114.5(12) . . ?
F6B C8B C5 113.5(7) . . ?
F5B C8B C5 107.5(9) . . ?
F4C C8C F6C 107.2(12) . . ?
F4C C8C F5C 107.2(11) . . ?
F6C C8C F5C 106.6(11) . . ?
F4C C8C C5 111.4(18) . . ?
F6C C8C C5 104.6(11) . . ?
F5C C8C C5 119.1(13) . . ?
N3 Si1 C9 111.13(7) . . ?
N3 Si1 C10 110.07(7) . . ?
C9 Si1 C10 110.07(8) . . ?
N3 Si1 C11 110.65(6) . . ?
C9 Si1 C11 106.20(7) . . ?
C10 Si1 C11 108.63(7) . . ?
N3 Si2A C13A 113.01(15) . . ?
N3 Si2A C14A 111.04(10) . . ?
C13A Si2A C14A 107.38(16) . . ?
N3 Si2A C12A 110.66(11) . . ?
C13A Si2A C12A 106.1(2) . . ?
C14A Si2A C12A 108.38(19) . . ?
Si2A C12A H12A 109.5 . . ?
Si2A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
Si2A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
Si2A C13A H13A 109.5 . . ?
Si2A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
Si2A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
Si2A C14A H14A 109.5 . . ?
Si2A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
Si2A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N3 Si2B C12B 109.7(5) . . ?
N3 Si2B C13B 112.3(5) . . ?
C12B Si2B C13B 109.9(7) . . ?
N3 Si2B C14B 107.5(6) . . ?
C12B Si2B C14B 110.2(6) . . ?
C13B Si2B C14B 107.3(6) . . ?
Si2B C12B H12D 109.5 . . ?
Si2B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
Si2B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
Si2B C13B H13D 109.5 . . ?
Si2B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
Si2B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
Si2B C14B H14D 109.5 . . ?
Si2B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
Si2B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C2 C1 C6 119.02(11) . . ?
C2 C1 N1 118.74(11) . . ?
C6 C1 N1 122.19(11) . . ?
C3 C2 C1 120.43(12) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.15(12) . . ?
C2 C3 C7 119.60(12) . . ?
C4 C3 C7 119.25(11) . . ?
C5 C4 C3 117.97(12) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 122.04(12) . . ?
C4 C5 C8B 118.2(4) . . ?
C6 C5 C8B 119.6(4) . . ?
C4 C5 C8C 112.9(7) . . ?
C6 C5 C8C 124.0(7) . . ?
C4 C5 C8A 120.73(17) . . ?
C6 C5 C8A 117.15(18) . . ?
C5 C6 C1 119.38(12) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
F1 C7 F3 106.71(12) . . ?
F1 C7 F2 105.91(12) . . ?
F3 C7 F2 106.51(12) . . ?
F1 C7 C3 112.32(12) . . ?
F3 C7 C3 112.98(11) . . ?
F2 C7 C3 111.93(12) . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
C1 N1 N2 N2 -167.95(15) . . . 2_655 ?
Sn1 N1 N2 N2 -2.4(2) . . . 2_655 ?
Si2A N3 Si1 C9 64.58(11) . . . . ?
Si2B N3 Si1 C9 54.6(3) . . . . ?
Sn1 N3 Si1 C9 -132.83(8) . . . . ?
Si2A N3 Si1 C10 -57.62(11) . . . . ?
Si2B N3 Si1 C10 -67.6(3) . . . . ?
Sn1 N3 Si1 C10 104.97(8) . . . . ?
Si2A N3 Si1 C11 -177.70(9) . . . . ?
Si2B N3 Si1 C11 172.3(3) . . . . ?
Sn1 N3 Si1 C11 -15.11(9) . . . . ?
Si1 N3 Si2A C13A -7.6(2) . . . . ?
Sn1 N3 Si2A C13A -170.62(19) . . . . ?
Si1 N3 Si2A C14A 113.15(13) . . . . ?
Sn1 N3 Si2A C14A -49.88(13) . . . . ?
Si1 N3 Si2A C12A -126.5(2) . . . . ?
Sn1 N3 Si2A C12A 70.52(19) . . . . ?
Si1 N3 Si2B C12B -92.9(6) . . . . ?
Sn1 N3 Si2B C12B 94.4(6) . . . . ?
Si1 N3 Si2B C13B 144.7(6) . . . . ?
Sn1 N3 Si2B C13B -28.0(6) . . . . ?
Si1 N3 Si2B C14B 26.9(6) . . . . ?
Sn1 N3 Si2B C14B -145.8(4) . . . . ?
N2 N1 C1 C2 -164.58(12) . . . . ?
Sn1 N1 C1 C2 32.33(17) . . . . ?
N2 N1 C1 C6 17.96(18) . . . . ?
Sn1 N1 C1 C6 -145.14(11) . . . . ?
C6 C1 C2 C3 0.29(19) . . . . ?
N1 C1 C2 C3 -177.25(12) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C1 C2 C3 C7 -179.95(12) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C7 C3 C4 C5 179.83(12) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C3 C4 C5 C8B -175.8(6) . . . . ?
C3 C4 C5 C8C -168.8(7) . . . . ?
C3 C4 C5 C8A 176.4(2) . . . . ?
F4B C8B C5 C4 117.3(8) . . . . ?
F6B C8B C5 C4 -3.7(11) . . . . ?
F5B C8B C5 C4 -121.4(6) . . . . ?
F4B C8B C5 C6 -58.5(10) . . . . ?
F6B C8B C5 C6 -179.6(7) . . . . ?
F5B C8B C5 C6 62.7(9) . . . . ?
F4C C8C C5 C4 147.5(13) . . . . ?
F6C C8C C5 C4 -97.0(12) . . . . ?
F5C C8C C5 C4 21.9(16) . . . . ?
F4C C8C C5 C6 -21.0(16) . . . . ?
F6C C8C C5 C6 94.5(13) . . . . ?
F5C C8C C5 C6 -146.6(13) . . . . ?
F6A C8A C5 C4 -18.2(4) . . . . ?
F4A C8A C5 C4 102.8(3) . . . . ?
F5A C8A C5 C4 -138.9(3) . . . . ?
F6A C8A C5 C6 158.5(2) . . . . ?
F4A C8A C5 C6 -80.5(3) . . . . ?
F5A C8A C5 C6 37.7(4) . . . . ?
C4 C5 C6 C1 -0.5(2) . . . . ?
C8B C5 C6 C1 175.2(6) . . . . ?
C8C C5 C6 C1 167.0(7) . . . . ?
C8A C5 C6 C1 -177.1(2) . . . . ?
C2 C1 C6 C5 0.36(19) . . . . ?
N1 C1 C6 C5 177.82(12) . . . . ?
C2 C3 C7 F1 -135.11(13) . . . . ?
C4 C3 C7 F1 45.79(18) . . . . ?
C2 C3 C7 F3 -14.34(19) . . . . ?
C4 C3 C7 F3 166.56(13) . . . . ?
C2 C3 C7 F2 105.90(15) . . . . ?
C4 C3 C7 F2 -73.21(16) . . . . ?

_refine_diff_density_max         0.503
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_mt256_b
_database_code_depnum_ccdc_archive 'CCDC 1872843'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H76 N4 Si2 Sn'
_chemical_formula_sum            'C42 H76 N4 Si2 Sn'
_chemical_formula_weight         811.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

#==============================================================================

# CRYSTAL DATA 

_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                   12.3358(9)
_cell_length_b                   14.1132(10)
_cell_length_c                   14.7235(11)
_cell_angle_alpha                71.592(3)
_cell_angle_beta                 73.901(3)
_cell_angle_gamma                78.072(3)
_cell_volume                     2316.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9298
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      30.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.634
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95145
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.421
_diffrn_reflns_theta_max         29.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13511
_reflns_number_gt                11086
_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       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. One tert-butyl group was found to
 be disordered and was split into two parts. The geometries of both parts were
 restrained to be similar using the SAME command. The ADPs of the concerned 
 atoms were restrained using a rigid bond model (SIMU, DELU).

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+1.9387P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13511
_refine_ls_number_parameters     496
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.19435(2) 0.67933(2) 0.70243(2) 0.01389(4) Uani 1 1 d . . . . .
N1 N 0.16533(14) 0.67444(13) 0.57233(12) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.36600(15) 0.70316(13) 0.65169(13) 0.0233(4) Uani 1 1 d . . . . .
N3 N 0.40523(17) 0.74548(15) 0.56791(15) 0.0330(4) Uani 1 1 d . . . . .
N4 N 0.4491(2) 0.7863(2) 0.48967(19) 0.0713(9) Uani 1 1 d . . . . .
Si1 Si 0.08515(5) 0.77127(4) 0.50100(4) 0.02336(13) Uani 1 1 d . . . . .
Si2 Si 0.25220(5) 0.58252(5) 0.51585(4) 0.02622(13) Uani 1 1 d . . . . .
C1 C 0.19169(16) 0.52699(14) 0.79792(13) 0.0161(4) Uani 1 1 d . . . . .
C2 C 0.10888(17) 0.47159(14) 0.79535(14) 0.0186(4) Uani 1 1 d . . . . .
C3 C 0.13872(18) 0.36922(15) 0.80297(16) 0.0245(4) Uani 1 1 d . . . . .
H3 H 0.0853 0.3335 0.7963 0.029 Uiso 1 1 calc R U . . .
C4 C 0.24296(19) 0.31681(15) 0.81991(17) 0.0256(5) Uani 1 1 d . . . . .
C5 C 0.31272(18) 0.36896(15) 0.84039(15) 0.0222(4) Uani 1 1 d . . . . .
H5 H 0.3797 0.3329 0.8610 0.027 Uiso 1 1 calc R U . . .
C6 C 0.28918(16) 0.47208(14) 0.83209(14) 0.0175(4) Uani 1 1 d . . . . .
C7 C -0.01848(17) 0.51173(15) 0.79954(16) 0.0227(4) Uani 1 1 d . . . . .
C8 C -0.05114(18) 0.61987(15) 0.80558(17) 0.0258(5) Uani 1 1 d . . . . .
H8A H -0.0172 0.6654 0.7430 0.039 Uiso 1 1 calc R U . . .
H8B H -0.0231 0.6276 0.8586 0.039 Uiso 1 1 calc R U . . .
H8C H -0.1342 0.6363 0.8190 0.039 Uiso 1 1 calc R U . . .
C9 C -0.0579(2) 0.5030(2) 0.7132(2) 0.0385(6) Uani 1 1 d . . . . .
H9A H -0.0183 0.5465 0.6519 0.058 Uiso 1 1 calc R U . . .
H9B H -0.1402 0.5240 0.7223 0.058 Uiso 1 1 calc R U . . .
H9C H -0.0406 0.4330 0.7101 0.058 Uiso 1 1 calc R U . . .
C10 C -0.0851(2) 0.44701(18) 0.8961(2) 0.0381(6) Uani 1 1 d . . . . .
H10A H -0.1670 0.4660 0.9000 0.057 Uiso 1 1 calc R U . . .
H10B H -0.0664 0.4582 0.9521 0.057 Uiso 1 1 calc R U . . .
H10C H -0.0645 0.3757 0.8978 0.057 Uiso 1 1 calc R U . . .
C11 C 0.2724(2) 0.20541(16) 0.8205(2) 0.0343(6) Uani 1 1 d . . . . .
C12 C 0.2760(3) 0.1970(2) 0.7179(2) 0.0522(8) Uani 1 1 d . . . . .
H12A H 0.2012 0.2228 0.7025 0.078 Uiso 1 1 calc R U . . .
H12B H 0.2959 0.1263 0.7172 0.078 Uiso 1 1 calc R U . . .
H12C H 0.3333 0.2367 0.6687 0.078 Uiso 1 1 calc R U . . .
C13 C 0.1819(2) 0.14582(18) 0.8976(2) 0.0479(7) Uani 1 1 d . . . . .
H13A H 0.1088 0.1680 0.8784 0.072 Uiso 1 1 calc R U . . .
H13B H 0.1747 0.1573 0.9614 0.072 Uiso 1 1 calc R U . . .
H13C H 0.2041 0.0739 0.9026 0.072 Uiso 1 1 calc R U . . .
C14 C 0.3880(2) 0.16012(18) 0.8454(3) 0.0496(8) Uani 1 1 d . . . . .
H14A H 0.4042 0.0894 0.8444 0.074 Uiso 1 1 calc R U . . .
H14B H 0.3863 0.1642 0.9109 0.074 Uiso 1 1 calc R U . . .
H14C H 0.4473 0.1977 0.7967 0.074 Uiso 1 1 calc R U . . .
C15 C 0.36912(17) 0.51381(14) 0.87040(14) 0.0185(4) Uani 1 1 d . . . . .
C16 C 0.37531(19) 0.44339(16) 0.97468(15) 0.0257(5) Uani 1 1 d . . . . .
H16A H 0.4179 0.3779 0.9690 0.038 Uiso 1 1 calc R U . . .
H16B H 0.2981 0.4341 1.0144 0.038 Uiso 1 1 calc R U . . .
H16C H 0.4138 0.4738 1.0063 0.038 Uiso 1 1 calc R U . . .
C17 C 0.48961(17) 0.51257(15) 0.80421(15) 0.0215(4) Uani 1 1 d . . . . .
H17A H 0.4875 0.5589 0.7390 0.032 Uiso 1 1 calc R U . . .
H17B H 0.5185 0.4443 0.7980 0.032 Uiso 1 1 calc R U . . .
H17C H 0.5398 0.5337 0.8333 0.032 Uiso 1 1 calc R U . . .
C18 C 0.32485(18) 0.61905(15) 0.88323(15) 0.0200(4) Uani 1 1 d . . . . .
H18A H 0.3313 0.6683 0.8185 0.030 Uiso 1 1 calc R U . . .
H18B H 0.3699 0.6351 0.9204 0.030 Uiso 1 1 calc R U . . .
H18C H 0.2449 0.6214 0.9190 0.030 Uiso 1 1 calc R U . . .
C19 C 0.36419(17) 0.88980(14) 0.74497(15) 0.0199(4) Uani 1 1 d . . . . .
H19 H 0.3839 0.9034 0.6754 0.024 Uiso 1 1 calc R U . . .
C20 C 0.45029(18) 0.87401(15) 0.79540(16) 0.0220(4) Uani 1 1 d . . . . .
C21 C 0.41848(17) 0.85677(14) 0.89688(15) 0.0211(4) Uani 1 1 d . . . . .
H21 H 0.4758 0.8469 0.9320 0.025 Uiso 1 1 calc R U . . .
C22 C 0.30553(17) 0.85349(14) 0.94901(14) 0.0179(4) Uani 1 1 d . . . . .
C23 C 0.22307(17) 0.86705(13) 0.89629(14) 0.0168(4) Uani 1 1 d . . . . .
H23 H 0.1459 0.8633 0.9306 0.020 Uiso 1 1 calc R U . . .
C24 C 0.25114(17) 0.88600(13) 0.79398(14) 0.0172(4) Uani 1 1 d . . . . .
C25 C 0.57547(19) 0.87143(18) 0.73959(17) 0.0293(5) Uani 1 1 d D U . . .
C26A C 0.5920(7) 0.9617(7) 0.6518(7) 0.075(3) Uani 0.589(12) 1 d D U P A 1
H26A H 0.6727 0.9593 0.6182 0.113 Uiso 0.589(12) 1 calc R U P A 1
H26B H 0.5671 1.0233 0.6734 0.113 Uiso 0.589(12) 1 calc R U P A 1
H26C H 0.5470 0.9614 0.6065 0.113 Uiso 0.589(12) 1 calc R U P A 1
C27A C 0.6124(7) 0.7734(5) 0.7109(8) 0.056(2) Uani 0.589(12) 1 d D U P A 1
H27A H 0.5646 0.7696 0.6693 0.083 Uiso 0.589(12) 1 calc R U P A 1
H27B H 0.6043 0.7165 0.7703 0.083 Uiso 0.589(12) 1 calc R U P A 1
H27C H 0.6921 0.7708 0.6745 0.083 Uiso 0.589(12) 1 calc R U P A 1
C28A C 0.6549(5) 0.8700(8) 0.8058(5) 0.0536(18) Uani 0.589(12) 1 d D U P A 1
H28A H 0.7334 0.8718 0.7669 0.080 Uiso 0.589(12) 1 calc R U P A 1
H28B H 0.6507 0.8084 0.8605 0.080 Uiso 0.589(12) 1 calc R U P A 1
H28C H 0.6307 0.9289 0.8318 0.080 Uiso 0.589(12) 1 calc R U P A 1
C26B C 0.5884(8) 0.9205(9) 0.6280(5) 0.045(2) Uani 0.411(12) 1 d D U P A 2
H26D H 0.6693 0.9222 0.5959 0.068 Uiso 0.411(12) 1 calc R U P A 2
H26E H 0.5485 0.9894 0.6167 0.068 Uiso 0.411(12) 1 calc R U P A 2
H26F H 0.5557 0.8812 0.6005 0.068 Uiso 0.411(12) 1 calc R U P A 2
C27B C 0.6260(10) 0.7630(5) 0.7530(10) 0.057(3) Uani 0.411(12) 1 d D U P A 2
H27D H 0.6223 0.7300 0.8229 0.086 Uiso 0.411(12) 1 calc R U P A 2
H27E H 0.7056 0.7591 0.7164 0.086 Uiso 0.411(12) 1 calc R U P A 2
H27F H 0.5832 0.7291 0.7283 0.086 Uiso 0.411(12) 1 calc R U P A 2
C28B C 0.6395(9) 0.9306(12) 0.7741(8) 0.063(3) Uani 0.411(12) 1 d D U P A 2
H28D H 0.6317 0.9041 0.8453 0.094 Uiso 0.411(12) 1 calc R U P A 2
H28E H 0.6076 1.0019 0.7582 0.094 Uiso 0.411(12) 1 calc R U P A 2
H28F H 0.7202 0.9237 0.7408 0.094 Uiso 0.411(12) 1 calc R U P A 2
C29 C 0.27584(18) 0.83399(15) 1.06106(15) 0.0234(4) Uani 1 1 d . . . . .
C30 C 0.3348(2) 0.72983(19) 1.10678(18) 0.0411(6) Uani 1 1 d . . . . .
H30A H 0.3074 0.6783 1.0903 0.062 Uiso 1 1 calc R U . . .
H30B H 0.3173 0.7171 1.1784 0.062 Uiso 1 1 calc R U . . .
H30C H 0.4172 0.7275 1.0809 0.062 Uiso 1 1 calc R U . . .
C31 C 0.3180(2) 0.9143(2) 1.08872(18) 0.0373(6) Uani 1 1 d . . . . .
H31A H 0.3998 0.9145 1.0605 0.056 Uiso 1 1 calc R U . . .
H31B H 0.3034 0.8987 1.1604 0.056 Uiso 1 1 calc R U . . .
H31C H 0.2775 0.9807 1.0628 0.056 Uiso 1 1 calc R U . . .
C32 C 0.1480(2) 0.83709(19) 1.10527(17) 0.0333(5) Uani 1 1 d . . . . .
H32A H 0.1091 0.9034 1.0767 0.050 Uiso 1 1 calc R U . . .
H32B H 0.1336 0.8249 1.1766 0.050 Uiso 1 1 calc R U . . .
H32C H 0.1193 0.7850 1.0908 0.050 Uiso 1 1 calc R U . . .
C33 C 0.15525(18) 0.90195(14) 0.74013(15) 0.0199(4) Uani 1 1 d . . . . .
C34 C 0.05716(19) 0.97809(16) 0.77709(18) 0.0297(5) Uani 1 1 d . . . . .
H34A H 0.0867 1.0404 0.7688 0.045 Uiso 1 1 calc R U . . .
H34B H 0.0237 0.9493 0.8468 0.045 Uiso 1 1 calc R U . . .
H34C H -0.0012 0.9929 0.7392 0.045 Uiso 1 1 calc R U . . .
C35 C 0.1951(2) 0.94549(16) 0.62882(16) 0.0280(5) Uani 1 1 d . . . . .
H35A H 0.2560 0.8980 0.6023 0.042 Uiso 1 1 calc R U . . .
H35B H 0.2237 1.0096 0.6152 0.042 Uiso 1 1 calc R U . . .
H35C H 0.1311 0.9568 0.5978 0.042 Uiso 1 1 calc R U . . .
C36 C 0.10571(17) 0.80234(14) 0.76441(14) 0.0181(4) Uani 1 1 d . . . . .
H36A H 0.0308 0.8208 0.7468 0.022 Uiso 1 1 calc R U . . .
H36B H 0.0905 0.7744 0.8368 0.022 Uiso 1 1 calc R U . . .
C37 C 0.0235(2) 0.72410(19) 0.4235(2) 0.0408(6) Uani 1 1 d . . . . .
H37A H -0.0191 0.7807 0.3836 0.061 Uiso 1 1 calc R U . . .
H37B H -0.0277 0.6749 0.4660 0.061 Uiso 1 1 calc R U . . .
H37C H 0.0851 0.6920 0.3802 0.061 Uiso 1 1 calc R U . . .
C38 C 0.1707(2) 0.87292(18) 0.41577(17) 0.0344(5) Uani 1 1 d . . . . .
H38A H 0.2187 0.8501 0.3594 0.052 Uiso 1 1 calc R U . . .
H38B H 0.2189 0.8885 0.4507 0.052 Uiso 1 1 calc R U . . .
H38C H 0.1193 0.9335 0.3926 0.052 Uiso 1 1 calc R U . . .
C39 C -0.0424(2) 0.83277(18) 0.57515(18) 0.0337(5) Uani 1 1 d . . . . .
H39A H -0.0876 0.8811 0.5311 0.051 Uiso 1 1 calc R U . . .
H39B H -0.0176 0.8681 0.6119 0.051 Uiso 1 1 calc R U . . .
H39C H -0.0888 0.7813 0.6212 0.051 Uiso 1 1 calc R U . . .
C40 C 0.3312(3) 0.6442(2) 0.38937(18) 0.0525(8) Uani 1 1 d . . . . .
H40A H 0.3808 0.5927 0.3598 0.079 Uiso 1 1 calc R U . . .
H40B H 0.3775 0.6910 0.3931 0.079 Uiso 1 1 calc R U . . .
H40C H 0.2768 0.6813 0.3488 0.079 Uiso 1 1 calc R U . . .
C41 C 0.1707(2) 0.4893(2) 0.5067(2) 0.0441(7) Uani 1 1 d . . . . .
H41A H 0.1043 0.5251 0.4801 0.066 Uiso 1 1 calc R U . . .
H41B H 0.1453 0.4441 0.5721 0.066 Uiso 1 1 calc R U . . .
H41C H 0.2197 0.4499 0.4629 0.066 Uiso 1 1 calc R U . . .
C42 C 0.36035(19) 0.50196(17) 0.58295(16) 0.0282(5) Uani 1 1 d . . . . .
H42A H 0.4053 0.4537 0.5470 0.042 Uiso 1 1 calc R U . . .
H42B H 0.3222 0.4654 0.6489 0.042 Uiso 1 1 calc R U . . .
H42C H 0.4107 0.5442 0.5884 0.042 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY 

_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 2.0678(16) . ?
Sn1 N2 2.1007(18) . ?
Sn1 C1 2.1667(18) . ?
Sn1 C36 2.1692(18) . ?
N1 Si1 1.7493(17) . ?
N1 Si2 1.7706(18) . ?
N2 N3 1.198(3) . ?
N3 N4 1.147(3) . ?
Si1 C37 1.870(2) . ?
Si1 C38 1.871(2) . ?
Si1 C39 1.872(2) . ?
Si2 C42 1.856(2) . ?
Si2 C41 1.870(3) . ?
Si2 C40 1.870(3) . ?
C1 C6 1.416(3) . ?
C1 C2 1.424(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.547(3) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 C11 1.537(3) . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 C15 1.548(3) . ?
C7 C8 1.520(3) . ?
C7 C9 1.527(3) . ?
C7 C10 1.541(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.525(4) . ?
C11 C14 1.530(3) . ?
C11 C12 1.540(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.525(3) . ?
C15 C17 1.535(3) . ?
C15 C16 1.556(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.385(3) . ?
C19 C20 1.401(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(3) . ?
C20 C25 1.534(3) . ?
C21 C22 1.394(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(3) . ?
C22 C29 1.533(3) . ?
C23 C24 1.398(3) . ?
C23 H23 0.9500 . ?
C24 C33 1.541(3) . ?
C25 C27B 1.501(6) . ?
C25 C26A 1.502(5) . ?
C25 C27A 1.517(5) . ?
C25 C28B 1.531(6) . ?
C25 C26B 1.545(6) . ?
C25 C28A 1.556(5) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C32 1.527(3) . ?
C29 C30 1.532(3) . ?
C29 C31 1.540(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.532(3) . ?
C33 C34 1.543(3) . ?
C33 C36 1.547(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
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 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
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 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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 98.51(7) . . ?
N1 Sn1 C1 105.88(7) . . ?
N2 Sn1 C1 106.56(7) . . ?
N1 Sn1 C36 118.92(7) . . ?
N2 Sn1 C36 106.31(7) . . ?
C1 Sn1 C36 118.23(7) . . ?
Si1 N1 Si2 116.95(9) . . ?
Si1 N1 Sn1 123.77(9) . . ?
Si2 N1 Sn1 117.59(8) . . ?
N3 N2 Sn1 122.32(15) . . ?
N4 N3 N2 175.5(3) . . ?
N1 Si1 C37 112.00(10) . . ?
N1 Si1 C38 112.63(10) . . ?
C37 Si1 C38 106.92(12) . . ?
N1 Si1 C39 113.71(9) . . ?
C37 Si1 C39 103.59(12) . . ?
C38 Si1 C39 107.37(12) . . ?
N1 Si2 C42 114.32(9) . . ?
N1 Si2 C41 113.36(11) . . ?
C42 Si2 C41 103.22(11) . . ?
N1 Si2 C40 110.35(11) . . ?
C42 Si2 C40 106.75(12) . . ?
C41 Si2 C40 108.36(14) . . ?
C6 C1 C2 117.88(17) . . ?
C6 C1 Sn1 121.08(14) . . ?
C2 C1 Sn1 117.02(13) . . ?
C3 C2 C1 118.62(18) . . ?
C3 C2 C7 115.55(18) . . ?
C1 C2 C7 125.24(17) . . ?
C4 C3 C2 123.08(19) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C5 C4 C3 116.40(19) . . ?
C5 C4 C11 123.73(19) . . ?
C3 C4 C11 119.79(19) . . ?
C4 C5 C6 123.08(18) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 118.74(17) . . ?
C5 C6 C15 115.21(17) . . ?
C1 C6 C15 125.84(17) . . ?
C8 C7 C9 108.42(18) . . ?
C8 C7 C10 105.82(18) . . ?
C9 C7 C10 109.2(2) . . ?
C8 C7 C2 114.10(17) . . ?
C9 C7 C2 112.78(18) . . ?
C10 C7 C2 106.21(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 108.2(2) . . ?
C13 C11 C4 109.2(2) . . ?
C14 C11 C4 111.74(19) . . ?
C13 C11 C12 110.1(2) . . ?
C14 C11 C12 108.7(2) . . ?
C4 C11 C12 108.8(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C17 109.89(16) . . ?
C18 C15 C6 113.60(16) . . ?
C17 C15 C6 111.34(16) . . ?
C18 C15 C16 106.15(16) . . ?
C17 C15 C16 108.59(16) . . ?
C6 C15 C16 106.98(16) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 121.68(19) . . ?
C24 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 117.82(19) . . ?
C21 C20 C25 121.85(19) . . ?
C19 C20 C25 120.28(19) . . ?
C20 C21 C22 122.37(18) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C21 117.91(18) . . ?
C23 C22 C29 122.18(18) . . ?
C21 C22 C29 119.90(17) . . ?
C22 C23 C24 121.59(18) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C23 118.60(18) . . ?
C19 C24 C33 122.56(18) . . ?
C23 C24 C33 118.84(18) . . ?
C26A C25 C27A 112.0(5) . . ?
C27B C25 C28B 112.8(6) . . ?
C27B C25 C20 107.7(5) . . ?
C26A C25 C20 110.9(4) . . ?
C27A C25 C20 108.4(4) . . ?
C28B C25 C20 111.2(4) . . ?
C27B C25 C26B 107.2(5) . . ?
C28B C25 C26B 105.9(5) . . ?
C20 C25 C26B 112.1(4) . . ?
C26A C25 C28A 108.1(4) . . ?
C27A C25 C28A 105.6(4) . . ?
C20 C25 C28A 111.8(3) . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25 C27A H27A 109.5 . . ?
C25 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25 C28A H28A 109.5 . . ?
C25 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C25 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25 C27B H27D 109.5 . . ?
C25 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25 C28B H28D 109.5 . . ?
C25 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C32 C29 C30 108.5(2) . . ?
C32 C29 C22 112.72(17) . . ?
C30 C29 C22 108.84(17) . . ?
C32 C29 C31 107.69(18) . . ?
C30 C29 C31 109.07(19) . . ?
C22 C29 C31 109.95(18) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C24 112.08(18) . . ?
C35 C33 C34 107.15(17) . . ?
C24 C33 C34 109.14(16) . . ?
C35 C33 C36 110.94(16) . . ?
C24 C33 C36 110.44(15) . . ?
C34 C33 C36 106.87(17) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 Sn1 122.83(14) . . ?
C33 C36 H36A 106.6 . . ?
Sn1 C36 H36A 106.6 . . ?
C33 C36 H36B 106.6 . . ?
Sn1 C36 H36B 106.6 . . ?
H36A C36 H36B 106.6 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
Si2 N1 Si1 C37 40.00(16) . . . . ?
Sn1 N1 Si1 C37 -155.20(13) . . . . ?
Si2 N1 Si1 C38 -80.56(14) . . . . ?
Sn1 N1 Si1 C38 84.24(14) . . . . ?
Si2 N1 Si1 C39 157.01(12) . . . . ?
Sn1 N1 Si1 C39 -38.18(15) . . . . ?
Si1 N1 Si2 C42 165.44(11) . . . . ?
Sn1 N1 Si2 C42 -0.32(14) . . . . ?
Si1 N1 Si2 C41 -76.61(15) . . . . ?
Sn1 N1 Si2 C41 117.62(13) . . . . ?
Si1 N1 Si2 C40 45.12(16) . . . . ?
Sn1 N1 Si2 C40 -120.64(14) . . . . ?
C6 C1 C2 C3 -15.4(3) . . . . ?
Sn1 C1 C2 C3 142.36(16) . . . . ?
C6 C1 C2 C7 155.41(19) . . . . ?
Sn1 C1 C2 C7 -46.9(2) . . . . ?
C1 C2 C3 C4 4.7(3) . . . . ?
C7 C2 C3 C4 -167.0(2) . . . . ?
C2 C3 C4 C5 7.2(3) . . . . ?
C2 C3 C4 C11 -175.9(2) . . . . ?
C3 C4 C5 C6 -8.4(3) . . . . ?
C11 C4 C5 C6 174.8(2) . . . . ?
C4 C5 C6 C1 -2.3(3) . . . . ?
C4 C5 C6 C15 172.8(2) . . . . ?
C2 C1 C6 C5 14.2(3) . . . . ?
Sn1 C1 C6 C5 -142.56(16) . . . . ?
C2 C1 C6 C15 -160.24(18) . . . . ?
Sn1 C1 C6 C15 43.0(3) . . . . ?
C3 C2 C7 C8 171.79(19) . . . . ?
C1 C2 C7 C8 0.8(3) . . . . ?
C3 C2 C7 C9 -63.9(3) . . . . ?
C1 C2 C7 C9 125.0(2) . . . . ?
C3 C2 C7 C10 55.6(2) . . . . ?
C1 C2 C7 C10 -115.4(2) . . . . ?
C5 C4 C11 C13 119.2(3) . . . . ?
C3 C4 C11 C13 -57.5(3) . . . . ?
C5 C4 C11 C14 -0.5(4) . . . . ?
C3 C4 C11 C14 -177.2(2) . . . . ?
C5 C4 C11 C12 -120.6(3) . . . . ?
C3 C4 C11 C12 62.7(3) . . . . ?
C5 C6 C15 C18 -166.09(18) . . . . ?
C1 C6 C15 C18 8.5(3) . . . . ?
C5 C6 C15 C17 69.2(2) . . . . ?
C1 C6 C15 C17 -116.2(2) . . . . ?
C5 C6 C15 C16 -49.3(2) . . . . ?
C1 C6 C15 C16 125.3(2) . . . . ?
C24 C19 C20 C21 -1.6(3) . . . . ?
C24 C19 C20 C25 175.71(18) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C25 C20 C21 C22 -176.42(18) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C20 C21 C22 C29 179.91(18) . . . . ?
C21 C22 C23 C24 -1.6(3) . . . . ?
C29 C22 C23 C24 179.20(17) . . . . ?
C20 C19 C24 C23 0.8(3) . . . . ?
C20 C19 C24 C33 -179.30(17) . . . . ?
C22 C23 C24 C19 0.9(3) . . . . ?
C22 C23 C24 C33 -179.03(17) . . . . ?
C21 C20 C25 C27B 78.1(7) . . . . ?
C19 C20 C25 C27B -99.2(7) . . . . ?
C21 C20 C25 C26A -132.4(6) . . . . ?
C19 C20 C25 C26A 50.4(6) . . . . ?
C21 C20 C25 C27A 104.3(5) . . . . ?
C19 C20 C25 C27A -73.0(5) . . . . ?
C21 C20 C25 C28B -46.0(7) . . . . ?
C19 C20 C25 C28B 136.8(7) . . . . ?
C21 C20 C25 C26B -164.3(5) . . . . ?
C19 C20 C25 C26B 18.5(6) . . . . ?
C21 C20 C25 C28A -11.8(5) . . . . ?
C19 C20 C25 C28A 171.0(4) . . . . ?
C23 C22 C29 C32 -3.1(3) . . . . ?
C21 C22 C29 C32 177.74(18) . . . . ?
C23 C22 C29 C30 117.3(2) . . . . ?
C21 C22 C29 C30 -61.8(3) . . . . ?
C23 C22 C29 C31 -123.3(2) . . . . ?
C21 C22 C29 C31 57.6(2) . . . . ?
C19 C24 C33 C35 -13.2(3) . . . . ?
C23 C24 C33 C35 166.75(17) . . . . ?
C19 C24 C33 C34 -131.7(2) . . . . ?
C23 C24 C33 C34 48.2(2) . . . . ?
C19 C24 C33 C36 111.1(2) . . . . ?
C23 C24 C33 C36 -69.0(2) . . . . ?
C35 C33 C36 Sn1 50.1(2) . . . . ?
C24 C33 C36 Sn1 -74.81(19) . . . . ?
C34 C33 C36 Sn1 166.59(13) . . . . ?

_refine_diff_density_max         0.782
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.087

