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

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1061347'
_audit_update_record             
;
2015-04-23 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            RSnH3
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H26 Sn0.50'
_chemical_formula_iupac          ?
_chemical_formula_weight         301.73

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, z+1/2'
'-x, -y, -z'
'-x, y-1/2, z'
'x, -y-1/2, z-1/2'
'x, y, -z-1/2'

_cell_length_a                   10.9013(2)
_cell_length_b                   12.0601(2)
_cell_length_c                   25.2220(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3315.96(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    231
_cell_measurement_theta_min      2.6395
_cell_measurement_theta_max      26.7791
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272

_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            42055
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33

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

Hydrogenatoms H300 and H700 were found in the difference map and DFIX and 
DANG commands have been applied for their refinement. 
A the 0 0 2 reflection was likely affected by the beamstop and has been 
omitted by OMIT instruction.
;

_reflns_number_total             4053
_reflns_number_gt                3597
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0584
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_number_reflns         4053
_refine_ls_number_parameters     183
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0334P)²+1.3160P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.686054(13) 0.019918(12) 0.25 0.01751(5) Uani d SD 1 . .
C C1 0.70855(16) 0.19758(16) 0.25 0.0124(3) Uani d S 1 . .
C C2 0.71426(11) 0.25645(12) 0.29810(5) 0.0120(2) Uani d . 1 . .
C C3 0.72008(12) 0.37208(12) 0.29762(5) 0.0147(3) Uani d . 1 . .
H H1 0.7232 0.4116 0.3302 0.018 Uiso calc R 1 . .
C C4 0.72129(18) 0.42992(17) 0.25 0.0161(4) Uani d S 1 . .
H H25 0.723 0.5087 0.25 0.019 Uiso calc SR 1 . .
C C5 0.71993(12) 0.19614(11) 0.35001(5) 0.0126(2) Uani d . 1 . .
C C6 0.83334(12) 0.15514(12) 0.36801(5) 0.0155(3) Uani d . 1 . .
C C7 0.83735(12) 0.09634(13) 0.41565(5) 0.0169(3) Uani d . 1 . .
H H17 0.9137 0.0682 0.4278 0.02 Uiso calc R 1 . .
C C8 0.73241(12) 0.07780(11) 0.44593(5) 0.0142(3) Uani d . 1 . .
C C9 0.62187(12) 0.12128(11) 0.42778(5) 0.0143(3) Uani d . 1 . .
H H9 0.5499 0.1103 0.4484 0.017 Uiso calc R 1 . .
C C10 0.61306(11) 0.18047(11) 0.38040(5) 0.0128(2) Uani d . 1 . .
C C11 0.49027(11) 0.22893(12) 0.36372(6) 0.0172(3) Uani d . 1 . .
H H2 0.5003 0.2608 0.3274 0.021 Uiso calc R 1 . .
C C12 0.38973(14) 0.14123(16) 0.36111(8) 0.0329(4) Uani d . 1 . .
H H4 0.4151 0.0816 0.3371 0.049 Uiso calc R 1 . .
H H3 0.3139 0.175 0.3479 0.049 Uiso calc R 1 . .
H H5 0.3756 0.1108 0.3966 0.049 Uiso calc R 1 . .
C C13 0.45332(16) 0.32327(16) 0.40089(7) 0.0358(4) Uani d . 1 . .
H H7 0.376 0.356 0.3887 0.054 Uiso calc R 1 . .
H H8 0.5176 0.3801 0.401 0.054 Uiso calc R 1 . .
H H6 0.4427 0.2942 0.4369 0.054 Uiso calc R 1 . .
C C14 0.73802(13) 0.01782(12) 0.49872(6) 0.0169(3) Uani d . 1 . .
H H13 0.6521 -0.0013 0.5091 0.02 Uiso calc R 1 . .
C C15 0.81139(14) -0.09027(14) 0.49627(6) 0.0244(3) Uani d . 1 . .
H H10 0.7788 -0.1373 0.4679 0.037 Uiso calc R 1 . .
H H11 0.8045 -0.1293 0.5302 0.037 Uiso calc R 1 . .
H H12 0.8978 -0.0735 0.4891 0.037 Uiso calc R 1 . .
C C16 0.79015(15) 0.09446(14) 0.54137(6) 0.0244(3) Uani d . 1 . .
H H16 0.874 0.1159 0.5318 0.037 Uiso calc R 1 . .
H H15 0.7909 0.0557 0.5755 0.037 Uiso calc R 1 . .
H H14 0.7389 0.161 0.5441 0.037 Uiso calc R 1 . .
C C17 0.95228(12) 0.17952(13) 0.33821(5) 0.0202(3) Uani d . 1 . .
H H21 0.93 0.2091 0.3024 0.024 Uiso calc R 1 . .
C C18 1.02520(15) 0.26914(15) 0.36726(8) 0.0353(4) Uani d . 1 . .
H H18 1.0989 0.2874 0.3468 0.053 Uiso calc R 1 . .
H H19 1.0491 0.2418 0.4024 0.053 Uiso calc R 1 . .
H H20 0.9744 0.3356 0.3712 0.053 Uiso calc R 1 . .
C C19 1.03168(14) 0.07716(14) 0.33007(7) 0.0292(4) Uani d . 1 . .
H H24 0.9833 0.0192 0.3126 0.044 Uiso calc R 1 . .
H H22 1.0606 0.0501 0.3645 0.044 Uiso calc R 1 . .
H H23 1.1023 0.0963 0.3078 0.044 Uiso calc R 1 . .
H H300 0.6187(19) -0.0231(16) 0.2973(7) 0.044 Uiso d D 1 . .
H H700 0.797(2) -0.057(2) 0.25 0.044 Uiso d SD 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 C1 . 2.157(2) ?
Sn1 H300 . 1.493(15) ?
Sn1 H700 . 1.529(17) ?
C1 C2 8_556 1.4071(16) ?
C1 C2 . 1.4071(16) ?
C2 C3 . 1.396(2) ?
C2 C5 . 1.4990(18) ?
C3 C4 . 1.3890(17) ?
C3 H1 . 0.95 ?
C4 C3 8_556 1.3891(17) ?
C4 H25 . 0.95 ?
C5 C6 . 1.4068(18) ?
C5 C10 . 1.4073(17) ?
C6 C7 . 1.3960(19) ?
C6 C17 . 1.5273(18) ?
C7 C8 . 1.3934(18) ?
C7 H17 . 0.95 ?
C8 C9 . 1.3917(18) ?
C8 C14 . 1.5165(18) ?
C9 C10 . 1.3954(18) ?
C9 H9 . 0.95 ?
C10 C11 . 1.5199(17) ?
C11 C12 . 1.525(2) ?
C11 C13 . 1.528(2) ?
C11 H2 . 1.0 ?
C12 H4 . 0.98 ?
C12 H3 . 0.98 ?
C12 H5 . 0.98 ?
C13 H7 . 0.98 ?
C13 H8 . 0.98 ?
C13 H6 . 0.98 ?
C14 C16 . 1.528(2) ?
C14 C15 . 1.531(2) ?
C14 H13 . 1.0 ?
C15 H10 . 0.98 ?
C15 H11 . 0.98 ?
C15 H12 . 0.98 ?
C16 H16 . 0.98 ?
C16 H15 . 0.98 ?
C16 H14 . 0.98 ?
C17 C19 . 1.522(2) ?
C17 C18 . 1.529(2) ?
C17 H21 . 1.0 ?
C18 H18 . 0.98 ?
C18 H19 . 0.98 ?
C18 H20 . 0.98 ?
C19 H24 . 0.98 ?
C19 H22 . 0.98 ?
C19 H23 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Sn1 H300 . . 113.6(8) ?
C1 Sn1 H700 . . 121.0(12) ?
H300 Sn1 H700 . . 100.3(10) ?
C2 C1 C2 8_556 . 119.14(18) ?
C2 C1 Sn1 8_556 . 120.42(9) ?
C2 C1 Sn1 . . 120.42(9) ?
C3 C2 C1 . . 119.90(13) ?
C3 C2 C5 . . 119.37(12) ?
C1 C2 C5 . . 120.67(13) ?
C4 C3 C2 . . 120.64(13) ?
C4 C3 H1 . . 119.7 ?
C2 C3 H1 . . 119.7 ?
C3 C4 C3 . 8_556 119.70(19) ?
C3 C4 H25 . . 120.1 ?
C3 C4 H25 8_556 . 120.1 ?
C6 C5 C10 . . 120.31(12) ?
C6 C5 C2 . . 119.25(11) ?
C10 C5 C2 . . 120.44(11) ?
C7 C6 C5 . . 118.93(12) ?
C7 C6 C17 . . 119.67(12) ?
C5 C6 C17 . . 121.30(12) ?
C8 C7 C6 . . 121.84(12) ?
C8 C7 H17 . . 119.1 ?
C6 C7 H17 . . 119.1 ?
C9 C8 C7 . . 118.05(12) ?
C9 C8 C14 . . 120.22(12) ?
C7 C8 C14 . . 121.64(12) ?
C8 C9 C10 . . 122.28(12) ?
C8 C9 H9 . . 118.9 ?
C10 C9 H9 . . 118.9 ?
C9 C10 C5 . . 118.57(12) ?
C9 C10 C11 . . 119.63(11) ?
C5 C10 C11 . . 121.78(12) ?
C10 C11 C12 . . 112.23(12) ?
C10 C11 C13 . . 110.40(12) ?
C12 C11 C13 . . 110.69(13) ?
C10 C11 H2 . . 107.8 ?
C12 C11 H2 . . 107.8 ?
C13 C11 H2 . . 107.8 ?
C11 C12 H4 . . 109.5 ?
C11 C12 H3 . . 109.5 ?
H4 C12 H3 . . 109.5 ?
C11 C12 H5 . . 109.5 ?
H4 C12 H5 . . 109.5 ?
H3 C12 H5 . . 109.5 ?
C11 C13 H7 . . 109.5 ?
C11 C13 H8 . . 109.5 ?
H7 C13 H8 . . 109.5 ?
C11 C13 H6 . . 109.5 ?
H7 C13 H6 . . 109.5 ?
H8 C13 H6 . . 109.5 ?
C8 C14 C16 . . 110.16(12) ?
C8 C14 C15 . . 113.07(12) ?
C16 C14 C15 . . 110.44(12) ?
C8 C14 H13 . . 107.7 ?
C16 C14 H13 . . 107.7 ?
C15 C14 H13 . . 107.7 ?
C14 C15 H10 . . 109.5 ?
C14 C15 H11 . . 109.5 ?
H10 C15 H11 . . 109.5 ?
C14 C15 H12 . . 109.5 ?
H10 C15 H12 . . 109.5 ?
H11 C15 H12 . . 109.5 ?
C14 C16 H16 . . 109.5 ?
C14 C16 H15 . . 109.5 ?
H16 C16 H15 . . 109.5 ?
C14 C16 H14 . . 109.5 ?
H16 C16 H14 . . 109.5 ?
H15 C16 H14 . . 109.5 ?
C19 C17 C6 . . 113.14(13) ?
C19 C17 C18 . . 110.03(13) ?
C6 C17 C18 . . 109.98(12) ?
C19 C17 H21 . . 107.8 ?
C6 C17 H21 . . 107.8 ?
C18 C17 H21 . . 107.8 ?
C17 C18 H18 . . 109.5 ?
C17 C18 H19 . . 109.5 ?
H18 C18 H19 . . 109.5 ?
C17 C18 H20 . . 109.5 ?
H18 C18 H20 . . 109.5 ?
H19 C18 H20 . . 109.5 ?
C17 C19 H24 . . 109.5 ?
C17 C19 H22 . . 109.5 ?
H24 C19 H22 . . 109.5 ?
C17 C19 H23 . . 109.5 ?
H24 C19 H23 . . 109.5 ?
H22 C19 H23 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 C1 C2 C3 8_556 . . . 2.8(2) ?
Sn1 C1 C2 C3 . . . . -175.46(10) ?
C2 C1 C2 C5 8_556 . . . -174.43(10) ?
Sn1 C1 C2 C5 . . . . 7.33(18) ?
C1 C2 C3 C4 . . . . -0.5(2) ?
C5 C2 C3 C4 . . . . 176.72(14) ?
C2 C3 C4 C3 . . . 8_556 -1.8(3) ?
C3 C2 C5 C6 . . . . -95.61(16) ?
C1 C2 C5 C6 . . . . 81.61(17) ?
C3 C2 C5 C10 . . . . 84.50(16) ?
C1 C2 C5 C10 . . . . -98.28(16) ?
C10 C5 C6 C7 . . . . 1.7(2) ?
C2 C5 C6 C7 . . . . -178.21(13) ?
C10 C5 C6 C17 . . . . -174.71(13) ?
C2 C5 C6 C17 . . . . 5.4(2) ?
C5 C6 C7 C8 . . . . -0.4(2) ?
C17 C6 C7 C8 . . . . 176.06(14) ?
C6 C7 C8 C9 . . . . -1.0(2) ?
C6 C7 C8 C14 . . . . -177.54(14) ?
C7 C8 C9 C10 . . . . 1.1(2) ?
C14 C8 C9 C10 . . . . 177.69(13) ?
C8 C9 C10 C5 . . . . 0.2(2) ?
C8 C9 C10 C11 . . . . -178.05(13) ?
C6 C5 C10 C9 . . . . -1.6(2) ?
C2 C5 C10 C9 . . . . 178.30(12) ?
C6 C5 C10 C11 . . . . 176.63(13) ?
C2 C5 C10 C11 . . . . -3.5(2) ?
C9 C10 C11 C12 . . . . -55.52(18) ?
C5 C10 C11 C12 . . . . 126.28(15) ?
C9 C10 C11 C13 . . . . 68.48(17) ?
C5 C10 C11 C13 . . . . -109.71(16) ?
C9 C8 C14 C16 . . . . -100.81(15) ?
C7 C8 C14 C16 . . . . 75.70(17) ?
C9 C8 C14 C15 . . . . 135.08(14) ?
C7 C8 C14 C15 . . . . -48.41(19) ?
C7 C6 C17 C19 . . . . 50.49(19) ?
C5 C6 C17 C19 . . . . -133.15(15) ?
C7 C6 C17 C18 . . . . -73.00(18) ?
C5 C6 C17 C18 . . . . 103.37(16) ?

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1061348'
_audit_update_record             
;
2015-04-23 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C89 H134 N2 Sn2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1469.36

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7122(5)
_cell_length_b                   15.3521(6)
_cell_length_c                   22.5773(9)
_cell_angle_alpha                84.881(2)
_cell_angle_beta                 89.932(2)
_cell_angle_gamma                82.556(2)
_cell_volume                     4351.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    385
_cell_measurement_theta_min      3.5900
_cell_measurement_theta_max      24.0628
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear pale yellow-green'
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.134
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1564

_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.86

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            51088
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_full        26.88
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28

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

In the crystal structure two equivalents of lattice pentane were
found in the asymmetric unit located on three positions. One position
was found to be fully occupied by one whole molecule of pentane with 
severe disorder that was treated with DFIX and DANG commands. The other 
two positions are only 50% occupied by severely disordered pentane 
molecules which were treated using DFIX, DANG, SIMU, DELU and ISOR
command. A large residual density of 3.8 e-3 remained close to (0.9A) 
theheaviest element Sn1 included in the structure, most likely due to 
imperfect absorption corrections. 
Two para-iPr-groups at the Trip moieties attached to the tin atoms
were found to reveal methyl groups disordered over two positions and 
treated accordingly. SnH hydrogen atoms have been located in the 
difference Fourier map. The found SnH bond length may therefore be
underestimated.

Reflections likely affected by the beamstop have been omitted by OMIT
instructions: 010, 001, 0-11,-110,-224,121,-3-23,-2-24.
;

_reflns_number_total             18495
_reflns_number_gt                14420
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1257
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.054
_refine_ls_number_reflns         18495
_refine_ls_number_parameters     991
_refine_ls_number_restraints     291
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0601P)²+7.4353P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.805
_refine_diff_density_min         -0.903
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn2 0.162827(19) 0.111117(15) 0.261678(10) 0.01926(7) Uani d . 1.0 . .
N N2 0.6442(3) -0.0143(2) 0.18650(15) 0.0341(8) Uani d . 1.0 . .
C C1 0.4589(3) -0.0365(3) 0.17916(17) 0.0290(8) Uani d . 1.0 . .
H H111 0.477 -0.0887 0.1597 0.035 Uiso calc R 1.0 . .
Sn Sn1 0.10734(19) -0.065173(15) 0.28032(10) 0.01960(7) Uani d . 1.0 . .
N N1 0.3234(2) 0.0638(2) 0.21885(13) 0.0244(6) Uani d . 1.0 . .
C C2 0.5391(3) 0.0118(3) 0.19578(17) 0.0286(8) Uani d . 1.0 . .
C C4 0.6773(4) -0.1006(3) 0.1663(2) 0.0468(12) Uani d . 1.0 . .
H H4A 0.6604 -0.0994 0.1238 0.07 Uiso calc R 1.0 . .
H H4B 0.6399 -0.1445 0.1887 0.07 Uiso calc R 1.0 . .
H H4C 0.7539 -0.1161 0.1725 0.07 Uiso calc R 1.0 . .
C C5 0.7241(3) 0.0411(3) 0.1996(2) 0.0423(11) Uani d . 1.0 . .
H H5A 0.7946 0.0113 0.1908 0.063 Uiso calc R 1.0 . .
H H5B 0.7209 0.0518 0.2418 0.063 Uiso calc R 1.0 . .
H H5C 0.7108 0.0974 0.1751 0.063 Uiso calc R 1.0 . .
C C6 0.5052(3) 0.0902(3) 0.22219(17) 0.0302(9) Uani d . 1.0 . .
H H6 0.555 0.1278 0.232 0.036 Uiso calc R 1.0 . .
C C7 0.1222(3) -0.1464(2) 0.36544(15) 0.0174(7) Uani d . 1.0 . .
C C8 0.0693(3) -0.2221(2) 0.37416(15) 0.0186(7) Uani d . 1.0 . .
C C9 0.0132(3) -0.2579(2) 0.32488(15) 0.0195(7) Uani d . 1.0 . .
C C10 0.0731(3) -0.3088(2) 0.28458(16) 0.0223(7) Uani d . 1.0 . .
C C11 0.1945(3) -0.3239(2) 0.28778(17) 0.0262(8) Uani d . 1.0 . .
H H11 0.2182 -0.2699 0.3023 0.031 Uiso calc R 1.0 . .
C C12 0.2338(3) -0.4018(3) 0.33333(19) 0.0327(9) Uani d . 1.0 . .
H H12A 0.2131 -0.4563 0.3201 0.049 Uiso calc R 1.0 . .
H H12B 0.202 -0.3915 0.3721 0.049 Uiso calc R 1.0 . .
H H12C 0.3112 -0.4073 0.3369 0.049 Uiso calc R 1.0 . .
C C13 0.2477(3) -0.3372(3) 0.22781(19) 0.0362(10) Uani d . 1.0 . .
H H13A 0.2334 -0.3936 0.2145 0.054 Uiso calc R 1.0 . .
H H13B 0.3244 -0.3375 0.2321 0.054 Uiso calc R 1.0 . .
H H13C 0.2193 -0.2891 0.1984 0.054 Uiso calc R 1.0 . .
C C14 0.0199(3) -0.3489(2) 0.24277(17) 0.0264(8) Uani d . 1.0 . .
H H14 0.0603 -0.3831 0.2156 0.032 Uiso calc R 1.0 . .
C C15 -0.0892(3) -0.3408(2) 0.23942(17) 0.0283(8) Uani d . 1.0 A .
C C16 -0.1439(4) -0.3886(3) 0.19446(19) 0.0380(10) Uani d DU 1.0 . .
H H99P -0.0867 -0.411 0.1672 0.046 Uiso calc PR 0.859(11) A 1
H H99O -0.2131 -0.3491 0.1927 0.046 Uiso calc PR 0.141(11) A 2
C C17 -0.1851(4) -0.4699(3) 0.2236(2) 0.0459(12) Uani d D 1.0 A .
H H17A -0.2193 -0.4993 0.1935 0.069 Uiso calc R 1.0 . .
H H17B -0.2367 -0.4527 0.2541 0.069 Uiso calc R 1.0 . .
H H17C -0.1258 -0.5103 0.2421 0.069 Uiso calc R 1.0 . .
C C18 -0.1472(3) -0.2895(2) 0.27902(17) 0.0274(8) Uani d . 1.0 . .
H H18 -0.2225 -0.2831 0.2773 0.033 Uiso calc R 1.0 A .
C C19 -0.0972(3) -0.2470(2) 0.32141(16) 0.0227(7) Uani d . 1.0 A .
C C20 -0.1637(3) -0.1911(2) 0.36362(17) 0.0261(8) Uani d . 1.0 . .
H H20 -0.1142 -0.1601 0.3861 0.031 Uiso calc R 1.0 A .
C C21 -0.2427(3) -0.1205(3) 0.3300(2) 0.0363(10) Uani d . 1.0 A .
H H21A -0.2047 -0.0845 0.3015 0.054 Uiso calc R 1.0 . .
H H21B -0.2799 -0.0828 0.3583 0.054 Uiso calc R 1.0 . .
H H21C -0.2942 -0.1489 0.3088 0.054 Uiso calc R 1.0 . .
C C22 -0.2202(3) -0.2483(3) 0.40911(19) 0.0372(10) Uani d . 1.0 A .
H H22A -0.2692 -0.2798 0.3884 0.056 Uiso calc R 1.0 . .
H H22B -0.2599 -0.2107 0.4366 0.056 Uiso calc R 1.0 . .
H H22C -0.1676 -0.291 0.4315 0.056 Uiso calc R 1.0 . .
C C23 0.0732(3) -0.2705(2) 0.42893(16) 0.0216(7) Uani d . 1.0 . .
H H23 0.0358 -0.3203 0.4344 0.026 Uiso calc R 1.0 . .
C C24 0.1308(3) -0.2476(2) 0.47593(16) 0.0223(7) Uani d . 1.0 . .
H H24 0.1311 -0.2803 0.5137 0.027 Uiso calc R 1.0 . .
C C25 0.1877(3) -0.1771(2) 0.46733(15) 0.0201(7) Uani d . 1.0 . .
H H25 0.2293 -0.1627 0.4991 0.024 Uiso calc R 1.0 . .
C C26 0.1849(3) -0.1266(2) 0.41271(15) 0.0169(7) Uani d . 1.0 . .
C C27 0.2624(3) -0.0605(2) 0.40422(14) 0.0168(6) Uani d . 1.0 . .
C C28 0.3630(3) -0.0901(2) 0.38253(15) 0.0201(7) Uani d . 1.0 . .
C C29 0.3941(3) -0.1855(2) 0.36916(17) 0.0238(8) Uani d . 1.0 . .
H H29 0.3276 -0.214 0.3692 0.029 Uiso calc R 1.0 . .
C C30 0.4456(3) -0.1948(3) 0.30837(19) 0.0353(9) Uani d . 1.0 . .
H H30A 0.395 -0.1687 0.277 0.053 Uiso calc R 1.0 . .
H H30B 0.466 -0.2575 0.3032 0.053 Uiso calc R 1.0 . .
H H30C 0.5088 -0.1644 0.306 0.053 Uiso calc R 1.0 . .
C C31 0.4661(4) -0.2347(3) 0.4188(2) 0.0398(10) Uani d . 1.0 . .
H H31A 0.4843 -0.2964 0.4104 0.06 Uiso calc R 1.0 . .
H H31B 0.4292 -0.2322 0.4568 0.06 Uiso calc R 1.0 . .
H H31C 0.5312 -0.2071 0.4208 0.06 Uiso calc R 1.0 . .
C C32 0.4382(3) -0.0313(2) 0.37688(16) 0.0221(7) Uani d . 1.0 . .
H H32 0.5054 -0.0501 0.3606 0.027 Uiso calc R 1.0 . .
C C33 0.4181(3) 0.0538(2) 0.39420(15) 0.0212(7) Uani d . 1.0 . .
C C34 0.5054(3) 0.1124(3) 0.39079(17) 0.0295(8) Uani d . 1.0 . .
H H34 0.5435 0.1031 0.3526 0.035 Uiso calc R 1.0 . .
C C35 0.5861(3) 0.0816(3) 0.4414(2) 0.0432(11) Uani d . 1.0 . .
H H35A 0.6128 0.0192 0.4392 0.065 Uiso calc R 1.0 . .
H H35B 0.5516 0.0894 0.4797 0.065 Uiso calc R 1.0 . .
H H35C 0.6453 0.1167 0.4375 0.065 Uiso calc R 1.0 . .
C C36 0.4673(4) 0.2098(3) 0.3897(3) 0.0489(12) Uani d . 1.0 . .
H H36A 0.5272 0.2433 0.3816 0.073 Uiso calc R 1.0 . .
H H36B 0.437 0.2229 0.4283 0.073 Uiso calc R 1.0 . .
H H36C 0.4131 0.2266 0.3585 0.073 Uiso calc R 1.0 . .
C C37 0.3178(3) 0.0808(2) 0.41604(15) 0.0205(7) Uani d . 1.0 . .
H H37 0.3027 0.1389 0.4279 0.025 Uiso calc R 1.0 . .
C C38 0.2391(3) 0.0259(2) 0.42114(15) 0.0178(7) Uani d . 1.0 . .
C C39 0.0978(3) 0.1578(2) 0.43160(18) 0.0272(8) Uani d . 1.0 . .
H H39A 0.1071 0.1733 0.389 0.041 Uiso calc R 1.0 . .
H H39B 0.1416 0.1909 0.4546 0.041 Uiso calc R 1.0 . .
H H39C 0.0231 0.1725 0.4419 0.041 Uiso calc R 1.0 . .
C C40 0.1287(3) 0.0375(2) 0.51415(16) 0.0268(8) Uani d . 1.0 . .
H H40Z 0.061 0.0641 0.5294 0.04 Uiso calc R 1.0 . .
H H40Y 0.1871 0.0613 0.5327 0.04 Uiso calc R 1.0 . .
H H40X 0.1363 -0.0266 0.5235 0.04 Uiso calc R 1.0 . .
C C41 0.0537(3) 0.1546(2) 0.18200(15) 0.0185(7) Uani d . 1.0 . .
C C42 -0.0198(3) 0.2275(2) 0.19545(15) 0.0213(7) Uani d . 1.0 . .
C C43 -0.0998(3) 0.2656(3) 0.15562(17) 0.0309(9) Uani d . 1.0 . .
H H43 -0.1491 0.3133 0.1665 0.037 Uiso calc R 1.0 . .
C C44 -0.1082(3) 0.2347(3) 0.10027(18) 0.0357(10) Uani d . 1.0 . .
H H44 -0.1637 0.26 0.0734 0.043 Uiso calc R 1.0 . .
C C45 -0.0340(3) 0.1660(3) 0.08470(17) 0.0307(9) Uani d . 1.0 . .
H H45 -0.0377 0.1461 0.0462 0.037 Uiso calc R 1.0 . .
C C46 0.0455(3) 0.1255(2) 0.12409(15) 0.0219(7) Uani d . 1.0 . .
C C47 0.1266(3) 0.0581(2) 0.09961(15) 0.0234(8) Uani d . 1.0 . .
C C48 0.1071(3) -0.0299(2) 0.09683(15) 0.0252(8) Uani d . 1.0 . .
C C49 0.1840(3) -0.0879(3) 0.07090(17) 0.0350(10) Uani d . 1.0 . .
H H49 0.1728 -0.1478 0.0699 0.042 Uiso calc R 1.0 . .
C C50 0.2757(4) -0.0613(3) 0.04676(18) 0.0424(12) Uani d . 1.0 B .
C C51 0.3577(5) -0.1257(4) 0.0175(2) 0.074(2) Uani d U 1.0 . .
H H9H 0.4229 -0.0991 0.0268 0.088 Uiso calc PR 0.55(3) B 1
H H9J 0.317 -0.1774 0.0199 0.088 Uiso calc PR 0.45(3) B 2
C C52 0.3574(4) -0.1078(4) -0.0478(2) 0.0619(16) Uani d . 1.0 B .
H H52A 0.407 -0.1528 -0.065 0.093 Uiso calc R 1.0 . .
H H52B 0.3791 -0.0495 -0.0584 0.093 Uiso calc R 1.0 . .
H H52C 0.2858 -0.1091 -0.0634 0.093 Uiso calc R 1.0 . .
C C53 0.2913(3) 0.0259(3) 0.04806(17) 0.0386(11) Uani d . 1.0 . .
H H53 0.3536 0.0451 0.0309 0.046 Uiso calc R 1.0 B .
C C54 0.2184(3) 0.0864(3) 0.07380(16) 0.0311(9) Uani d . 1.0 B .
C C55 0.2361(4) 0.1834(3) 0.0697(2) 0.0420(11) Uani d . 1.0 . .
H H55 0.1901 0.2125 0.1001 0.05 Uiso calc R 1.0 B .
C C56 0.0038(3) -0.0611(2) 0.11771(16) 0.0274(8) Uani d . 1.0 . .
H H56 -0.0225 -0.0265 0.1515 0.033 Uiso calc R 1.0 . .
C C57 0.0131(4) -0.1593(3) 0.1396(2) 0.0391(10) Uani d . 1.0 . .
H H57A 0.0231 -0.1947 0.1055 0.059 Uiso calc R 1.0 . .
H H57B -0.0518 -0.1714 0.1605 0.059 Uiso calc R 1.0 . .
H H57C 0.0741 -0.1745 0.1668 0.059 Uiso calc R 1.0 . .
C C58 -0.0807(3) -0.0430(3) 0.06806(18) 0.0364(10) Uani d . 1.0 . .
H H58A -0.0919 0.0202 0.0553 0.055 Uiso calc R 1.0 . .
H H58B -0.1475 -0.0617 0.083 0.055 Uiso calc R 1.0 . .
H H58C -0.0568 -0.076 0.0343 0.055 Uiso calc R 1.0 . .
C C59 -0.0143(3) 0.2725(2) 0.25190(16) 0.0210(7) Uani d . 1.0 . .
C C60 0.0600(3) 0.3324(2) 0.25699(17) 0.0262(8) Uani d . 1.0 . .
C C61 0.1431(3) 0.3442(2) 0.20953(18) 0.0311(9) Uani d . 1.0 . .
H H61 0.1581 0.2869 0.1913 0.037 Uiso calc R 1.0 . .
C C62 0.2479(4) 0.3643(3) 0.2341(2) 0.0452(12) Uani d . 1.0 . .
H H62A 0.3016 0.3609 0.203 0.068 Uiso calc R 1.0 . .
H H62B 0.2711 0.3213 0.2678 0.068 Uiso calc R 1.0 . .
H H62C 0.2384 0.4238 0.2475 0.068 Uiso calc R 1.0 . .
C C63 0.1004(5) 0.4141(3) 0.1596(2) 0.0504(13) Uani d . 1.0 . .
H H63A 0.1553 0.4201 0.1296 0.076 Uiso calc R 1.0 . .
H H63B 0.0809 0.4708 0.1762 0.076 Uiso calc R 1.0 . .
H H63C 0.0377 0.3962 0.1413 0.076 Uiso calc R 1.0 . .
C C64 0.0556(3) 0.3804(2) 0.30632(17) 0.0285(8) Uani d . 1.0 . .
H H64 0.1052 0.421 0.3097 0.034 Uiso calc R 1.0 . .
C C65 -0.0192(3) 0.3715(2) 0.35139(16) 0.0264(8) Uani d . 1.0 . .
C C66 -0.0891(3) 0.3110(2) 0.34597(16) 0.0237(8) Uani d . 1.0 . .
H H66 -0.1396 0.3032 0.3764 0.028 Uiso calc R 1.0 . .
C C67 -0.0880(3) 0.2608(2) 0.29707(16) 0.0223(7) Uani d . 1.0 . .
C C68 -0.1656(3) 0.1938(3) 0.29572(17) 0.0278(8) Uani d . 1.0 . .
H H68 -0.1542 0.1643 0.2581 0.033 Uiso calc R 1.0 . .
C C69 -0.1461(4) 0.1227(3) 0.34798(19) 0.0364(10) Uani d . 1.0 . .
H H69A -0.1971 0.0803 0.3459 0.055 Uiso calc R 1.0 . .
H H69B -0.155 0.1503 0.3855 0.055 Uiso calc R 1.0 . .
H H69C -0.0738 0.092 0.346 0.055 Uiso calc R 1.0 . .
C C70 -0.2798(3) 0.2385(3) 0.2955(2) 0.0467(12) Uani d . 1.0 . .
H H70A -0.292 0.2818 0.2608 0.07 Uiso calc R 1.0 . .
H H70B -0.2928 0.2684 0.3319 0.07 Uiso calc R 1.0 . .
H H70C -0.3283 0.194 0.2937 0.07 Uiso calc R 1.0 . .
C C71 -0.0245(4) 0.4271(3) 0.40410(17) 0.0325(9) Uani d . 1.0 . .
H H71 -0.0749 0.4029 0.4333 0.039 Uiso calc R 1.0 . .
C C72 0.0817(4) 0.4205(3) 0.4353(2) 0.0441(11) Uani d . 1.0 . .
H H72A 0.105 0.3589 0.4497 0.066 Uiso calc R 1.0 . .
H H72B 0.075 0.4568 0.469 0.066 Uiso calc R 1.0 . .
H H72C 0.1339 0.4416 0.4074 0.066 Uiso calc R 1.0 . .
C C73 -0.0691(4) 0.5221(3) 0.38544(18) 0.0360(10) Uani d . 1.0 . .
H H73A -0.0211 0.5482 0.3571 0.054 Uiso calc R 1.0 . .
H H73B -0.0761 0.5556 0.4205 0.054 Uiso calc R 1.0 . .
H H73C -0.1389 0.5238 0.3667 0.054 Uiso calc R 1.0 . .
C C850 0.5740(10) 0.3198(10) 0.1392(8) 0.100(5) Uani d PDU 0.5 . .
H H85A 0.5354 0.2965 0.1078 0.151 Uiso calc PR 0.5 . .
H H85B 0.5296 0.3242 0.1746 0.151 Uiso calc PR 0.5 . .
H H85Z 0.6396 0.2802 0.1492 0.151 Uiso calc PR 0.5 . .
C C851 0.5987(17) 0.4027(13) 0.1192(12) 0.186(9) Uani d PDU 0.5 . .
H H85Y 0.6312 0.3999 0.0795 0.223 Uiso calc PR 0.5 . .
H H85X 0.652 0.4195 0.1465 0.223 Uiso calc PR 0.5 . .
C C852 0.508(2) 0.4707(15) 0.1153(17) 0.256(12) Uani d PDU 0.5 . .
H H85W 0.4691 0.4656 0.1534 0.308 Uiso calc PR 0.5 . .
H H85V 0.4596 0.4569 0.0839 0.308 Uiso calc PR 0.5 . .
C C853 0.525(3) 0.5652(15) 0.1027(18) 0.314(16) Uani d PDU 0.5 . .
H H85R 0.5635 0.5853 0.1361 0.377 Uiso calc PR 0.5 . .
H H85S 0.4574 0.604 0.0955 0.377 Uiso calc PR 0.5 . .
C C854 0.597(3) 0.564(2) 0.0433(16) 0.304(17) Uani d PDU 0.5 . .
H H85C 0.6131 0.6242 0.0314 0.457 Uiso calc PR 0.5 . .
H H85D 0.5582 0.5435 0.0111 0.457 Uiso calc PR 0.5 . .
H H85E 0.6636 0.5249 0.0514 0.457 Uiso calc PR 0.5 . .
C C200 0.3551(3) -0.0089(2) 0.19090(16) 0.0248(8) Uani d . 1.0 . .
H H200 0.3026 -0.0427 0.1788 0.03 Uiso calc R 1.0 . .
C C105 -0.2233(6) -0.3302(4) 0.1556(3) 0.054(2) Uani d PDU 0.859(11) A 1
H H10A -0.1891 -0.2826 0.135 0.081 Uiso calc PR 0.859(11) A 1
H H10B -0.2813 -0.305 0.18 0.081 Uiso calc PR 0.859(11) A 1
H H10C -0.2515 -0.3646 0.1263 0.081 Uiso calc PR 0.859(11) A 1
C C150 -0.118(3) -0.373(2) 0.1336(8) 0.058(11) Uani d PDU 0.141(11) A 2
H H15A -0.0864 -0.3182 0.1274 0.088 Uiso calc PR 0.141(11) A 2
H H15B -0.182 -0.3689 0.109 0.088 Uiso calc PR 0.141(11) A 2
H H15C -0.0665 -0.4223 0.1223 0.088 Uiso calc PR 0.141(11) A 2
C C102 0.1314(3) 0.0590(2) 0.44607(16) 0.0206(7) Uani d . 1.0 . .
H H102 0.0774 0.0271 0.428 0.025 Uiso calc R 1.0 . .
C C101 0.2003(6) 0.2285(4) 0.0091(3) 0.076(2) Uani d . 1.0 B .
H H10D 0.239 0.1976 -0.022 0.114 Uiso calc R 1.0 . .
H H10E 0.2148 0.2898 0.0064 0.114 Uiso calc R 1.0 . .
H H10F 0.124 0.2271 0.004 0.114 Uiso calc R 1.0 . .
C C100 0.3484(5) 0.1992(5) 0.0815(3) 0.084(2) Uani d . 1.0 B .
H H10G 0.3953 0.1729 0.0516 0.125 Uiso calc R 1.0 . .
H H10H 0.371 0.1723 0.1211 0.125 Uiso calc R 1.0 . .
H H10I 0.3519 0.2628 0.0793 0.125 Uiso calc R 1.0 . .
C C201 0.3998(3) 0.1116(3) 0.23351(18) 0.0309(9) Uani d . 1.0 . .
H H201 0.379 0.1635 0.2529 0.037 Uiso calc R 1.0 . .
C C400 0.6138(13) -0.4822(10) 0.4263(7) 0.084(6) Uani d PD 0.612(12) C 1
H H40A 0.537 -0.4651 0.4322 0.101 Uiso calc PR 0.612(12) C 1
H H40B 0.6421 -0.4306 0.4057 0.101 Uiso calc PR 0.612(12) C 1
C C401 0.6672(9) -0.5025(8) 0.4870(6) 0.074(4) Uani d PD 0.612(12) C 1
H H40C 0.6404 -0.5546 0.5078 0.089 Uiso calc PR 0.612(12) C 1
H H40D 0.7446 -0.5172 0.4818 0.089 Uiso calc PR 0.612(12) C 1
C C402 0.6466(7) -0.4254(6) 0.5247(5) 0.069(4) Uani d PD 0.612(12) C 1
H H40E 0.676 -0.3744 0.5052 0.104 Uiso calc PR 0.612(12) C 1
H H40F 0.6804 -0.4415 0.5638 0.104 Uiso calc PR 0.612(12) C 1
H H40G 0.5699 -0.4103 0.5296 0.104 Uiso calc PR 0.612(12) C 1
C C403 0.6268(11) -0.5535(10) 0.3878(7) 0.084(5) Uani d PD 0.612(12) C 1
H H40H 0.6138 -0.6085 0.4114 0.101 Uiso calc PR 0.612(12) C 1
H H40I 0.7015 -0.5617 0.3747 0.101 Uiso calc PR 0.612(12) C 1
C C404 0.5559(14) -0.5413(8) 0.3330(7) 0.098(5) Uani d PD 0.612(12) C 1
H H40J 0.5704 -0.4888 0.308 0.147 Uiso calc PR 0.612(12) C 1
H H40K 0.4814 -0.534 0.3451 0.147 Uiso calc PR 0.612(12) C 1
H H40L 0.5699 -0.5933 0.3106 0.147 Uiso calc PR 0.612(12) C 1
C C450 0.534(2) -0.519(2) 0.2935(11) 0.127(10) Uani d PDU 0.388(12) C 2
H H45A 0.4663 -0.487 0.2781 0.191 Uiso calc PR 0.388(12) C 2
H H45B 0.5257 -0.5812 0.3034 0.191 Uiso calc PR 0.388(12) C 2
H H45C 0.5887 -0.5143 0.2633 0.191 Uiso calc PR 0.388(12) C 2
C C451 0.5653(19) -0.4802(18) 0.3479(10) 0.128(8) Uani d PDU 0.388(12) C 2
H H45D 0.5034 -0.4403 0.3606 0.154 Uiso calc PR 0.388(12) C 2
H H45E 0.6219 -0.4433 0.3369 0.154 Uiso calc PR 0.388(12) C 2
C C452 0.604(3) -0.543(2) 0.4009(12) 0.135(11) Uani d PDU 0.388(12) C 2
H H45F 0.5501 -0.5821 0.4126 0.162 Uiso calc PR 0.388(12) C 2
H H45G 0.6702 -0.5803 0.3908 0.162 Uiso calc PR 0.388(12) C 2
C C453 0.625(4) -0.490(2) 0.4507(14) 0.107(10) Uani d PDU 0.388(12) C 2
H H45H 0.6662 -0.4425 0.4355 0.128 Uiso calc PR 0.388(12) C 2
H H45I 0.5562 -0.4617 0.465 0.128 Uiso calc PR 0.388(12) C 2
C C454 0.683(2) -0.542(2) 0.5012(13) 0.133(11) Uani d PDU 0.388(12) C 2
H H45J 0.6489 -0.5948 0.5123 0.2 Uiso calc PR 0.388(12) C 2
H H45K 0.6819 -0.5063 0.5351 0.2 Uiso calc PR 0.388(12) C 2
H H45L 0.7565 -0.5596 0.4898 0.2 Uiso calc PR 0.388(12) C 2
C C600 -0.132(3) 0.438(2) -0.0144(12) 0.269(19) Uani d PDU 0.5 D -1
H H60A -0.2026 0.4375 0.0034 0.404 Uiso calc PR 0.5 D -1
H H60B -0.0926 0.3787 -0.0086 0.404 Uiso calc PR 0.5 D -1
H H60C -0.1403 0.4561 -0.0571 0.404 Uiso calc PR 0.5 D -1
C C601 -0.074(3) 0.501(3) 0.0144(18) 0.255(15) Uani d PDU 0.5 D -1
H H60D -0.0771 0.4805 0.0571 0.305 Uiso calc PR 0.5 D -1
H H60E -0.1236 0.5565 0.0094 0.305 Uiso calc PR 0.5 D -1
C C604 0.161(2) 0.6183(16) 0.0490(8) 0.160(8) Uani d PDU 0.5 D -1
H H60F 0.2034 0.5837 0.021 0.241 Uiso calc PR 0.5 D -1
H H60G 0.1831 0.5971 0.0898 0.241 Uiso calc PR 0.5 D -1
H H60H 0.1703 0.6806 0.0414 0.241 Uiso calc PR 0.5 D -1
C C603 0.0450(19) 0.6084(14) 0.0408(8) 0.144(7) Uani d PDU 0.5 D -1
H H60I 0.0114 0.602 0.0802 0.173 Uiso calc PR 0.5 D -1
H H60J 0.0085 0.6622 0.0184 0.173 Uiso calc PR 0.5 D -1
C C602 0.032(2) 0.5322(15) 0.0090(9) 0.153(8) Uani d PDU 0.5 D -1
H H60K 0.0867 0.4831 0.0237 0.183 Uiso calc PR 0.5 D -1
H H60L 0.046 0.5469 -0.0337 0.183 Uiso calc PR 0.5 D -1
C C300 0.3837(17) -0.2074(10) 0.0486(7) 0.086(6) Uani d PU 0.55(3) B 1
H H9L 0.3267 -0.2436 0.044 0.128 Uiso calc PR 0.55(3) B 1
H H9M 0.3932 -0.1999 0.0909 0.128 Uiso calc PR 0.55(3) B 1
H H9N 0.4499 -0.2367 0.0331 0.128 Uiso calc PR 0.55(3) B 1
C C301 0.4439(15) -0.1641(14) 0.0491(5) 0.058(6) Uani d PU 0.45(3) B 2
H H9Z 0.4846 -0.2077 0.0259 0.088 Uiso calc PR 0.45(3) B 2
H H9Y 0.4214 -0.1936 0.0864 0.088 Uiso calc PR 0.45(3) B 2
H H9X 0.4882 -0.1191 0.0578 0.088 Uiso calc PR 0.45(3) B 2
H H1 -0.011(4) -0.072(3) 0.264(2) 0.058(15) Uiso d . 1.0 . .
H H2 0.168(4) -0.131(3) 0.235(2) 0.057(15) Uiso d . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn2 C41 . 2.271(3) ?
Sn2 N1 . 2.316(3) ?
Sn2 Sn1 . 2.8792(3) ?
N2 C2 . 1.365(5) ?
N2 C4 . 1.451(6) ?
N2 C5 . 1.454(6) ?
C1 C200 . 1.366(5) ?
C1 C2 . 1.407(6) ?
C1 H111 . 0.95 ?
Sn1 C7 . 2.190(3) ?
Sn1 H1 . 1.58(5) ?
Sn1 H2 . 1.62(5) ?
N1 C200 . 1.348(5) ?
N1 C201 . 1.349(5) ?
C2 C6 . 1.408(6) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C201 . 1.367(6) ?
C6 H6 . 0.95 ?
C7 C26 . 1.410(5) ?
C7 C8 . 1.416(5) ?
C8 C23 . 1.383(5) ?
C8 C9 . 1.504(5) ?
C9 C19 . 1.393(5) ?
C9 C10 . 1.410(5) ?
C10 C14 . 1.393(5) ?
C10 C11 . 1.531(5) ?
C11 C13 . 1.531(5) ?
C11 C12 . 1.537(5) ?
C11 H11 . 1.0 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 C15 . 1.378(6) ?
C14 H14 . 0.95 ?
C15 C18 . 1.392(6) ?
C15 C16 . 1.523(5) ?
C16 C150 . 1.420(17) ?
C16 C105 . 1.489(7) ?
C16 C17 . 1.511(6) ?
C16 H99P . 1.0 ?
C16 H99O . 1.0 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 C19 . 1.403(5) ?
C18 H18 . 0.95 ?
C19 C20 . 1.521(5) ?
C20 C21 . 1.527(5) ?
C20 C22 . 1.530(5) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C24 . 1.387(5) ?
C23 H23 . 0.95 ?
C24 C25 . 1.377(5) ?
C24 H24 . 0.95 ?
C25 C26 . 1.395(5) ?
C25 H25 . 0.95 ?
C26 C27 . 1.504(5) ?
C27 C28 . 1.404(5) ?
C27 C38 . 1.407(5) ?
C28 C32 . 1.395(5) ?
C28 C29 . 1.523(5) ?
C29 C31 . 1.528(5) ?
C29 C30 . 1.530(5) ?
C29 H29 . 1.0 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 C33 . 1.388(5) ?
C32 H32 . 0.95 ?
C33 C37 . 1.393(5) ?
C33 C34 . 1.515(5) ?
C34 C36 . 1.509(6) ?
C34 C35 . 1.536(6) ?
C34 H34 . 1.0 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 C38 . 1.388(5) ?
C37 H37 . 0.95 ?
C38 C102 . 1.522(5) ?
C39 C102 . 1.528(5) ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 C102 . 1.544(5) ?
C40 H40Z . 0.98 ?
C40 H40Y . 0.98 ?
C40 H40X . 0.98 ?
C41 C42 . 1.417(5) ?
C41 C46 . 1.427(5) ?
C42 C43 . 1.393(5) ?
C42 C59 . 1.508(5) ?
C43 C44 . 1.385(5) ?
C43 H43 . 0.95 ?
C44 C45 . 1.391(5) ?
C44 H44 . 0.95 ?
C45 C46 . 1.393(5) ?
C45 H45 . 0.95 ?
C46 C47 . 1.505(5) ?
C47 C54 . 1.406(5) ?
C47 C48 . 1.412(5) ?
C48 C49 . 1.399(5) ?
C48 C56 . 1.516(6) ?
C49 C50 . 1.380(7) ?
C49 H49 . 0.95 ?
C50 C53 . 1.382(7) ?
C50 C51 . 1.532(6) ?
C51 C301 . 1.347(13) ?
C51 C300 . 1.383(14) ?
C51 C52 . 1.476(7) ?
C51 H9H . 1.0 ?
C51 H9J . 1.0 ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 C54 . 1.389(6) ?
C53 H53 . 0.95 ?
C54 C55 . 1.529(6) ?
C55 C100 . 1.507(7) ?
C55 C101 . 1.517(7) ?
C55 H55 . 1.0 ?
C56 C57 . 1.533(5) ?
C56 C58 . 1.536(5) ?
C56 H56 . 1.0 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 C67 . 1.400(5) ?
C59 C60 . 1.413(5) ?
C60 C64 . 1.386(5) ?
C60 C61 . 1.520(5) ?
C61 C62 . 1.523(6) ?
C61 C63 . 1.533(6) ?
C61 H61 . 1.0 ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
C63 H63A . 0.98 ?
C63 H63B . 0.98 ?
C63 H63C . 0.98 ?
C64 C65 . 1.402(5) ?
C64 H64 . 0.95 ?
C65 C66 . 1.379(5) ?
C65 C71 . 1.521(5) ?
C66 C67 . 1.401(5) ?
C66 H66 . 0.95 ?
C67 C68 . 1.517(5) ?
C68 C70 . 1.524(6) ?
C68 C69 . 1.532(6) ?
C68 H68 . 1.0 ?
C69 H69A . 0.98 ?
C69 H69B . 0.98 ?
C69 H69C . 0.98 ?
C70 H70A . 0.98 ?
C70 H70B . 0.98 ?
C70 H70C . 0.98 ?
C71 C72 . 1.511(6) ?
C71 C73 . 1.517(6) ?
C71 H71 . 1.0 ?
C72 H72A . 0.98 ?
C72 H72B . 0.98 ?
C72 H72C . 0.98 ?
C73 H73A . 0.98 ?
C73 H73B . 0.98 ?
C73 H73C . 0.98 ?
C850 C851 . 1.387(16) ?
C850 H85A . 0.98 ?
C850 H85B . 0.98 ?
C850 H85Z . 0.98 ?
C851 C852 . 1.452(17) ?
C851 H85Y . 0.99 ?
C851 H85X . 0.99 ?
C852 C853 . 1.500(18) ?
C852 H85W . 0.99 ?
C852 H85V . 0.99 ?
C853 C854 . 1.622(19) ?
C853 H85R . 0.99 ?
C853 H85S . 0.99 ?
C854 H85C . 0.98 ?
C854 H85D . 0.98 ?
C854 H85E . 0.98 ?
C200 H200 . 0.95 ?
C105 H10A . 0.98 ?
C105 H10B . 0.98 ?
C105 H10C . 0.98 ?
C150 H15A . 0.98 ?
C150 H15B . 0.98 ?
C150 H15C . 0.98 ?
C102 H102 . 1.0 ?
C101 H10D . 0.98 ?
C101 H10E . 0.98 ?
C101 H10F . 0.98 ?
C100 H10G . 0.98 ?
C100 H10H . 0.98 ?
C100 H10I . 0.98 ?
C201 H201 . 0.95 ?
C400 C403 . 1.451(14) ?
C400 C401 . 1.518(15) ?
C400 H40A . 0.99 ?
C400 H40B . 0.99 ?
C401 C402 . 1.515(13) ?
C401 H40C . 0.99 ?
C401 H40D . 0.99 ?
C402 H40E . 0.98 ?
C402 H40F . 0.98 ?
C402 H40G . 0.98 ?
C403 C404 . 1.514(15) ?
C403 H40H . 0.99 ?
C403 H40I . 0.99 ?
C404 H40J . 0.98 ?
C404 H40K . 0.98 ?
C404 H40L . 0.98 ?
C450 C451 . 1.489(18) ?
C450 H45A . 0.98 ?
C450 H45B . 0.98 ?
C450 H45C . 0.98 ?
C451 C452 . 1.510(19) ?
C451 H45D . 0.99 ?
C451 H45E . 0.99 ?
C452 C453 . 1.489(19) ?
C452 H45F . 0.99 ?
C452 H45G . 0.99 ?
C453 C454 . 1.473(18) ?
C453 H45H . 0.99 ?
C453 H45I . 0.99 ?
C454 H45J . 0.98 ?
C454 H45K . 0.98 ?
C454 H45L . 0.98 ?
C600 C601 . 1.484(18) ?
C600 H60A . 0.98 ?
C600 H60B . 0.98 ?
C600 H60C . 0.98 ?
C601 C602 . 1.493(17) ?
C601 H60D . 0.99 ?
C601 H60E . 0.99 ?
C604 C603 . 1.510(17) ?
C604 H60F . 0.98 ?
C604 H60G . 0.98 ?
C604 H60H . 0.98 ?
C603 C602 . 1.453(17) ?
C603 H60I . 0.99 ?
C603 H60J . 0.99 ?
C602 H60K . 0.99 ?
C602 H60L . 0.99 ?
C300 H9L . 0.98 ?
C300 H9M . 0.98 ?
C300 H9N . 0.98 ?
C301 H9Z . 0.98 ?
C301 H9Y . 0.98 ?
C301 H9X . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C41 Sn2 N1 . . 103.34(11) ?
C41 Sn2 Sn1 . . 96.12(8) ?
N1 Sn2 Sn1 . . 92.77(8) ?
C2 N2 C4 . . 119.6(4) ?
C2 N2 C5 . . 121.0(4) ?
C4 N2 C5 . . 119.3(3) ?
C200 C1 C2 . . 120.4(4) ?
C200 C1 H111 . . 119.8 ?
C2 C1 H111 . . 119.8 ?
C7 Sn1 Sn2 . . 124.65(9) ?
C7 Sn1 H1 . . 100.3(19) ?
Sn2 Sn1 H1 . . 113.7(18) ?
C7 Sn1 H2 . . 102.3(18) ?
Sn2 Sn1 H2 . . 112.4(18) ?
H1 Sn1 H2 . . 100.(3) ?
C200 N1 C201 . . 116.6(3) ?
C200 N1 Sn2 . . 130.9(2) ?
C201 N1 Sn2 . . 111.5(2) ?
N2 C2 C1 . . 122.6(4) ?
N2 C2 C6 . . 121.2(4) ?
C1 C2 C6 . . 116.2(3) ?
N2 C4 H4A . . 109.5 ?
N2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
N2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N2 C5 H5A . . 109.5 ?
N2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
N2 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C201 C6 C2 . . 119.3(4) ?
C201 C6 H6 . . 120.3 ?
C2 C6 H6 . . 120.3 ?
C26 C7 C8 . . 117.8(3) ?
C26 C7 Sn1 . . 122.0(2) ?
C8 C7 Sn1 . . 120.2(2) ?
C23 C8 C7 . . 120.4(3) ?
C23 C8 C9 . . 116.4(3) ?
C7 C8 C9 . . 123.1(3) ?
C19 C9 C10 . . 119.8(3) ?
C19 C9 C8 . . 120.7(3) ?
C10 C9 C8 . . 119.3(3) ?
C14 C10 C9 . . 118.9(3) ?
C14 C10 C11 . . 119.7(3) ?
C9 C10 C11 . . 121.4(3) ?
C13 C11 C10 . . 114.1(3) ?
C13 C11 C12 . . 110.0(3) ?
C10 C11 C12 . . 110.9(3) ?
C13 C11 H11 . . 107.2 ?
C10 C11 H11 . . 107.2 ?
C12 C11 H11 . . 107.2 ?
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 ?
C15 C14 C10 . . 122.3(4) ?
C15 C14 H14 . . 118.8 ?
C10 C14 H14 . . 118.8 ?
C14 C15 C18 . . 118.1(3) ?
C14 C15 C16 . . 120.5(4) ?
C18 C15 C16 . . 121.4(4) ?
C150 C16 C105 . . 63.0(18) ?
C150 C16 C17 . . 126.4(13) ?
C105 C16 C17 . . 114.0(4) ?
C150 C16 C15 . . 117.7(13) ?
C105 C16 C15 . . 114.1(4) ?
C17 C16 C15 . . 111.5(3) ?
C150 C16 H99P . . 42.7 ?
C105 C16 H99P . . 105.4 ?
C17 C16 H99P . . 105.4 ?
C15 C16 H99P . . 105.4 ?
C150 C16 H99O . . 96.9 ?
C105 C16 H99O . . 34.0 ?
C17 C16 H99O . . 96.9 ?
C15 C16 H99O . . 96.9 ?
H99P C16 H99O . . 139.5 ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C15 C18 C19 . . 121.6(4) ?
C15 C18 H18 . . 119.2 ?
C19 C18 H18 . . 119.2 ?
C9 C19 C18 . . 119.2(3) ?
C9 C19 C20 . . 120.9(3) ?
C18 C19 C20 . . 119.9(3) ?
C19 C20 C21 . . 111.7(3) ?
C19 C20 C22 . . 111.5(3) ?
C21 C20 C22 . . 111.0(3) ?
C19 C20 H20 . . 107.5 ?
C21 C20 H20 . . 107.5 ?
C22 C20 H20 . . 107.5 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C8 C23 C24 . . 121.0(3) ?
C8 C23 H23 . . 119.5 ?
C24 C23 H23 . . 119.5 ?
C25 C24 C23 . . 119.4(3) ?
C25 C24 H24 . . 120.3 ?
C23 C24 H24 . . 120.3 ?
C24 C25 C26 . . 120.9(3) ?
C24 C25 H25 . . 119.5 ?
C26 C25 H25 . . 119.5 ?
C25 C26 C7 . . 120.3(3) ?
C25 C26 C27 . . 117.1(3) ?
C7 C26 C27 . . 122.0(3) ?
C28 C27 C38 . . 120.6(3) ?
C28 C27 C26 . . 117.2(3) ?
C38 C27 C26 . . 122.1(3) ?
C32 C28 C27 . . 118.4(3) ?
C32 C28 C29 . . 119.6(3) ?
C27 C28 C29 . . 121.8(3) ?
C28 C29 C31 . . 109.9(3) ?
C28 C29 C30 . . 113.6(3) ?
C31 C29 C30 . . 110.8(3) ?
C28 C29 H29 . . 107.4 ?
C31 C29 H29 . . 107.4 ?
C30 C29 H29 . . 107.4 ?
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 ?
C33 C32 C28 . . 122.3(3) ?
C33 C32 H32 . . 118.9 ?
C28 C32 H32 . . 118.9 ?
C32 C33 C37 . . 117.8(3) ?
C32 C33 C34 . . 119.8(3) ?
C37 C33 C34 . . 122.4(3) ?
C36 C34 C33 . . 114.8(3) ?
C36 C34 C35 . . 111.5(4) ?
C33 C34 C35 . . 109.4(3) ?
C36 C34 H34 . . 106.9 ?
C33 C34 H34 . . 106.9 ?
C35 C34 H34 . . 106.9 ?
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C34 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C34 C36 H36A . . 109.5 ?
C34 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C34 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C38 C37 C33 . . 122.4(3) ?
C38 C37 H37 . . 118.8 ?
C33 C37 H37 . . 118.8 ?
C37 C38 C27 . . 118.5(3) ?
C37 C38 C102 . . 119.9(3) ?
C27 C38 C102 . . 121.6(3) ?
C102 C39 H39A . . 109.5 ?
C102 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C102 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C102 C40 H40Z . . 109.5 ?
C102 C40 H40Y . . 109.5 ?
H40Z C40 H40Y . . 109.5 ?
C102 C40 H40X . . 109.5 ?
H40Z C40 H40X . . 109.5 ?
H40Y C40 H40X . . 109.5 ?
C42 C41 C46 . . 116.5(3) ?
C42 C41 Sn2 . . 109.1(2) ?
C46 C41 Sn2 . . 134.4(2) ?
C43 C42 C41 . . 121.8(3) ?
C43 C42 C59 . . 115.0(3) ?
C41 C42 C59 . . 123.1(3) ?
C44 C43 C42 . . 120.6(3) ?
C44 C43 H43 . . 119.7 ?
C42 C43 H43 . . 119.7 ?
C43 C44 C45 . . 118.8(4) ?
C43 C44 H44 . . 120.6 ?
C45 C44 H44 . . 120.6 ?
C44 C45 C46 . . 121.7(3) ?
C44 C45 H45 . . 119.1 ?
C46 C45 H45 . . 119.1 ?
C45 C46 C41 . . 120.4(3) ?
C45 C46 C47 . . 116.2(3) ?
C41 C46 C47 . . 123.1(3) ?
C54 C47 C48 . . 119.9(3) ?
C54 C47 C46 . . 118.5(3) ?
C48 C47 C46 . . 121.3(3) ?
C49 C48 C47 . . 118.1(4) ?
C49 C48 C56 . . 119.8(4) ?
C47 C48 C56 . . 122.0(3) ?
C50 C49 C48 . . 122.3(4) ?
C50 C49 H49 . . 118.9 ?
C48 C49 H49 . . 118.9 ?
C49 C50 C53 . . 118.6(4) ?
C49 C50 C51 . . 121.3(5) ?
C53 C50 C51 . . 120.2(5) ?
C301 C51 C300 . . 46.4(8) ?
C301 C51 C52 . . 123.1(8) ?
C300 C51 C52 . . 125.6(9) ?
C301 C51 C50 . . 119.2(6) ?
C300 C51 C50 . . 115.8(7) ?
C52 C51 C50 . . 112.0(4) ?
C301 C51 H9H . . 52.2 ?
C300 C51 H9H . . 98.5 ?
C52 C51 H9H . . 98.5 ?
C50 C51 H9H . . 98.5 ?
C301 C51 H9J . . 98.0 ?
C300 C51 H9J . . 51.8 ?
C52 C51 H9J . . 98.0 ?
C50 C51 H9J . . 98.0 ?
H9H C51 H9J . . 150.2 ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C50 C53 C54 . . 121.8(4) ?
C50 C53 H53 . . 119.1 ?
C54 C53 H53 . . 119.1 ?
C53 C54 C47 . . 119.2(4) ?
C53 C54 C55 . . 119.3(4) ?
C47 C54 C55 . . 121.4(3) ?
C100 C55 C101 . . 109.0(4) ?
C100 C55 C54 . . 115.0(5) ?
C101 C55 C54 . . 110.2(4) ?
C100 C55 H55 . . 107.4 ?
C101 C55 H55 . . 107.4 ?
C54 C55 H55 . . 107.4 ?
C48 C56 C57 . . 114.5(3) ?
C48 C56 C58 . . 110.9(3) ?
C57 C56 C58 . . 107.9(3) ?
C48 C56 H56 . . 107.8 ?
C57 C56 H56 . . 107.8 ?
C58 C56 H56 . . 107.8 ?
C56 C57 H57A . . 109.5 ?
C56 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C56 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C56 C58 H58A . . 109.5 ?
C56 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C56 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C67 C59 C60 . . 119.8(3) ?
C67 C59 C42 . . 120.3(3) ?
C60 C59 C42 . . 119.7(3) ?
C64 C60 C59 . . 118.6(3) ?
C64 C60 C61 . . 120.5(3) ?
C59 C60 C61 . . 120.8(3) ?
C60 C61 C62 . . 113.4(4) ?
C60 C61 C63 . . 111.2(4) ?
C62 C61 C63 . . 110.9(4) ?
C60 C61 H61 . . 107.0 ?
C62 C61 H61 . . 107.0 ?
C63 C61 H61 . . 107.0 ?
C61 C62 H62A . . 109.5 ?
C61 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C61 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C61 C63 H63A . . 109.5 ?
C61 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
C61 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
C60 C64 C65 . . 122.6(4) ?
C60 C64 H64 . . 118.7 ?
C65 C64 H64 . . 118.7 ?
C66 C65 C64 . . 117.5(3) ?
C66 C65 C71 . . 120.9(3) ?
C64 C65 C71 . . 121.6(3) ?
C65 C66 C67 . . 122.1(3) ?
C65 C66 H66 . . 118.9 ?
C67 C66 H66 . . 118.9 ?
C59 C67 C66 . . 119.3(3) ?
C59 C67 C68 . . 122.2(3) ?
C66 C67 C68 . . 118.5(3) ?
C67 C68 C70 . . 111.1(3) ?
C67 C68 C69 . . 111.3(3) ?
C70 C68 C69 . . 110.5(4) ?
C67 C68 H68 . . 108.0 ?
C70 C68 H68 . . 108.0 ?
C69 C68 H68 . . 108.0 ?
C68 C69 H69A . . 109.5 ?
C68 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C68 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
C68 C70 H70A . . 109.5 ?
C68 C70 H70B . . 109.5 ?
H70A C70 H70B . . 109.5 ?
C68 C70 H70C . . 109.5 ?
H70A C70 H70C . . 109.5 ?
H70B C70 H70C . . 109.5 ?
C72 C71 C73 . . 111.8(4) ?
C72 C71 C65 . . 111.9(4) ?
C73 C71 C65 . . 111.0(3) ?
C72 C71 H71 . . 107.3 ?
C73 C71 H71 . . 107.3 ?
C65 C71 H71 . . 107.3 ?
C71 C72 H72A . . 109.5 ?
C71 C72 H72B . . 109.5 ?
H72A C72 H72B . . 109.5 ?
C71 C72 H72C . . 109.5 ?
H72A C72 H72C . . 109.5 ?
H72B C72 H72C . . 109.5 ?
C71 C73 H73A . . 109.5 ?
C71 C73 H73B . . 109.5 ?
H73A C73 H73B . . 109.5 ?
C71 C73 H73C . . 109.5 ?
H73A C73 H73C . . 109.5 ?
H73B C73 H73C . . 109.5 ?
C851 C850 H85A . . 109.5 ?
C851 C850 H85B . . 109.5 ?
H85A C850 H85B . . 109.5 ?
C851 C850 H85Z . . 109.5 ?
H85A C850 H85Z . . 109.5 ?
H85B C850 H85Z . . 109.5 ?
C850 C851 C852 . . 113.5(19) ?
C850 C851 H85Y . . 108.9 ?
C852 C851 H85Y . . 108.9 ?
C850 C851 H85X . . 108.9 ?
C852 C851 H85X . . 108.9 ?
H85Y C851 H85X . . 107.7 ?
C851 C852 C853 . . 119.(2) ?
C851 C852 H85W . . 107.6 ?
C853 C852 H85W . . 107.6 ?
C851 C852 H85V . . 107.6 ?
C853 C852 H85V . . 107.6 ?
H85W C852 H85V . . 107.0 ?
C852 C853 C854 . . 104.(2) ?
C852 C853 H85R . . 111.1 ?
C854 C853 H85R . . 111.1 ?
C852 C853 H85S . . 111.1 ?
C854 C853 H85S . . 111.1 ?
H85R C853 H85S . . 109.0 ?
C853 C854 H85C . . 109.5 ?
C853 C854 H85D . . 109.5 ?
H85C C854 H85D . . 109.5 ?
C853 C854 H85E . . 109.5 ?
H85C C854 H85E . . 109.5 ?
H85D C854 H85E . . 109.5 ?
N1 C200 C1 . . 123.2(4) ?
N1 C200 H200 . . 118.4 ?
C1 C200 H200 . . 118.4 ?
C16 C105 H10A . . 109.5 ?
C16 C105 H10B . . 109.5 ?
C16 C105 H10C . . 109.5 ?
C16 C150 H15A . . 109.5 ?
C16 C150 H15B . . 109.5 ?
H15A C150 H15B . . 109.5 ?
C16 C150 H15C . . 109.5 ?
H15A C150 H15C . . 109.5 ?
H15B C150 H15C . . 109.5 ?
C38 C102 C39 . . 113.7(3) ?
C38 C102 C40 . . 111.3(3) ?
C39 C102 C40 . . 108.8(3) ?
C38 C102 H102 . . 107.6 ?
C39 C102 H102 . . 107.6 ?
C40 C102 H102 . . 107.6 ?
C55 C101 H10D . . 109.5 ?
C55 C101 H10E . . 109.5 ?
H10D C101 H10E . . 109.5 ?
C55 C101 H10F . . 109.5 ?
H10D C101 H10F . . 109.5 ?
H10E C101 H10F . . 109.5 ?
C55 C100 H10G . . 109.5 ?
C55 C100 H10H . . 109.5 ?
H10G C100 H10H . . 109.5 ?
C55 C100 H10I . . 109.5 ?
H10G C100 H10I . . 109.5 ?
H10H C100 H10I . . 109.5 ?
N1 C201 C6 . . 124.1(4) ?
N1 C201 H201 . . 117.9 ?
C6 C201 H201 . . 117.9 ?
C403 C400 C401 . . 115.6(13) ?
C403 C400 H40A . . 108.4 ?
C401 C400 H40A . . 108.4 ?
C403 C400 H40B . . 108.4 ?
C401 C400 H40B . . 108.4 ?
H40A C400 H40B . . 107.4 ?
C402 C401 C400 . . 111.9(11) ?
C402 C401 H40C . . 109.2 ?
C400 C401 H40C . . 109.2 ?
C402 C401 H40D . . 109.2 ?
C400 C401 H40D . . 109.2 ?
H40C C401 H40D . . 107.9 ?
C400 C403 C404 . . 115.9(13) ?
C400 C403 H40H . . 108.3 ?
C404 C403 H40H . . 108.3 ?
C400 C403 H40I . . 108.3 ?
C404 C403 H40I . . 108.3 ?
H40H C403 H40I . . 107.4 ?
C451 C450 H45A . . 109.5 ?
C451 C450 H45B . . 109.5 ?
H45A C450 H45B . . 109.5 ?
C451 C450 H45C . . 109.5 ?
H45A C450 H45C . . 109.5 ?
H45B C450 H45C . . 109.5 ?
C450 C451 C452 . . 118.(2) ?
C450 C451 H45D . . 107.9 ?
C452 C451 H45D . . 107.9 ?
C450 C451 H45E . . 107.9 ?
C452 C451 H45E . . 107.9 ?
H45D C451 H45E . . 107.2 ?
C453 C452 C451 . . 108.(2) ?
C453 C452 H45F . . 110.1 ?
C451 C452 H45F . . 110.1 ?
C453 C452 H45G . . 110.1 ?
C451 C452 H45G . . 110.1 ?
H45F C452 H45G . . 108.4 ?
C454 C453 C452 . . 114.(2) ?
C454 C453 H45H . . 108.8 ?
C452 C453 H45H . . 108.8 ?
C454 C453 H45I . . 108.8 ?
C452 C453 H45I . . 108.8 ?
H45H C453 H45I . . 107.7 ?
C453 C454 H45J . . 109.5 ?
C453 C454 H45K . . 109.5 ?
H45J C454 H45K . . 109.5 ?
C453 C454 H45L . . 109.5 ?
H45J C454 H45L . . 109.5 ?
H45K C454 H45L . . 109.5 ?
C601 C600 H60A . . 109.5 ?
C601 C600 H60B . . 109.5 ?
H60A C600 H60B . . 109.5 ?
C601 C600 H60C . . 109.5 ?
H60A C600 H60C . . 109.5 ?
H60B C600 H60C . . 109.5 ?
C600 C601 C602 . . 137.(3) ?
C600 C601 H60D . . 102.9 ?
C602 C601 H60D . . 102.9 ?
C600 C601 H60E . . 102.9 ?
C602 C601 H60E . . 102.9 ?
H60D C601 H60E . . 105.1 ?
C602 C603 C604 . . 111.6(19) ?
C602 C603 H60I . . 109.3 ?
C604 C603 H60I . . 109.3 ?
C602 C603 H60J . . 109.3 ?
C604 C603 H60J . . 109.3 ?
H60I C603 H60J . . 108.0 ?
C603 C602 C601 . . 115.(2) ?
C603 C602 H60K . . 108.4 ?
C601 C602 H60K . . 108.4 ?
C603 C602 H60L . . 108.4 ?
C601 C602 H60L . . 108.4 ?
H60K C602 H60L . . 107.5 ?
C51 C300 H9L . . 109.5 ?
C51 C300 H9M . . 109.5 ?
C51 C300 H9N . . 109.5 ?
C51 C301 H9Z . . 109.5 ?
C51 C301 H9Y . . 109.5 ?
H9Z C301 H9Y . . 109.5 ?
C51 C301 H9X . . 109.5 ?
H9Z C301 H9X . . 109.5 ?
H9Y C301 H9X . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C41 Sn2 Sn1 C7 . . . . -155.38(13) ?
N1 Sn2 Sn1 C7 . . . . 100.88(13) ?
C41 Sn2 N1 C200 . . . . -72.6(3) ?
Sn1 Sn2 N1 C200 . . . . 24.3(3) ?
C41 Sn2 N1 C201 . . . . 118.9(3) ?
Sn1 Sn2 N1 C201 . . . . -144.1(3) ?
C4 N2 C2 C1 . . . . -8.6(6) ?
C5 N2 C2 C1 . . . . 174.7(4) ?
C4 N2 C2 C6 . . . . 172.2(4) ?
C5 N2 C2 C6 . . . . -4.5(6) ?
C200 C1 C2 N2 . . . . 178.2(4) ?
C200 C1 C2 C6 . . . . -2.6(5) ?
N2 C2 C6 C201 . . . . -176.6(4) ?
C1 C2 C6 C201 . . . . 4.1(6) ?
Sn2 Sn1 C7 C26 . . . . -16.7(3) ?
Sn2 Sn1 C7 C8 . . . . 164.2(2) ?
C26 C7 C8 C23 . . . . 4.7(5) ?
Sn1 C7 C8 C23 . . . . -176.1(2) ?
C26 C7 C8 C9 . . . . -170.9(3) ?
Sn1 C7 C8 C9 . . . . 8.3(4) ?
C23 C8 C9 C19 . . . . 78.2(4) ?
C7 C8 C9 C19 . . . . -106.0(4) ?
C23 C8 C9 C10 . . . . -97.0(4) ?
C7 C8 C9 C10 . . . . 78.8(4) ?
C19 C9 C10 C14 . . . . -1.5(5) ?
C8 C9 C10 C14 . . . . 173.8(3) ?
C19 C9 C10 C11 . . . . -178.7(3) ?
C8 C9 C10 C11 . . . . -3.5(5) ?
C14 C10 C11 C13 . . . . 32.0(5) ?
C9 C10 C11 C13 . . . . -150.7(3) ?
C14 C10 C11 C12 . . . . -92.8(4) ?
C9 C10 C11 C12 . . . . 84.4(4) ?
C9 C10 C14 C15 . . . . -0.1(5) ?
C11 C10 C14 C15 . . . . 177.2(3) ?
C10 C14 C15 C18 . . . . 0.9(6) ?
C10 C14 C15 C16 . . . . -177.7(3) ?
C14 C15 C16 C150 . . . . -56.(2) ?
C18 C15 C16 C150 . . . . 126.(2) ?
C14 C15 C16 C105 . . . . -126.5(5) ?
C18 C15 C16 C105 . . . . 55.0(6) ?
C14 C15 C16 C17 . . . . 102.5(5) ?
C18 C15 C16 C17 . . . . -76.0(5) ?
C14 C15 C18 C19 . . . . -0.1(6) ?
C16 C15 C18 C19 . . . . 178.5(3) ?
C10 C9 C19 C18 . . . . 2.2(5) ?
C8 C9 C19 C18 . . . . -172.9(3) ?
C10 C9 C19 C20 . . . . -178.9(3) ?
C8 C9 C19 C20 . . . . 5.9(5) ?
C15 C18 C19 C9 . . . . -1.5(5) ?
C15 C18 C19 C20 . . . . 179.6(3) ?
C9 C19 C20 C21 . . . . 126.6(4) ?
C18 C19 C20 C21 . . . . -54.5(5) ?
C9 C19 C20 C22 . . . . -108.6(4) ?
C18 C19 C20 C22 . . . . 70.2(4) ?
C7 C8 C23 C24 . . . . -1.6(5) ?
C9 C8 C23 C24 . . . . 174.3(3) ?
C8 C23 C24 C25 . . . . -2.0(5) ?
C23 C24 C25 C26 . . . . 2.3(5) ?
C24 C25 C26 C7 . . . . 0.9(5) ?
C24 C25 C26 C27 . . . . -170.5(3) ?
C8 C7 C26 C25 . . . . -4.4(5) ?
Sn1 C7 C26 C25 . . . . 176.4(2) ?
C8 C7 C26 C27 . . . . 166.6(3) ?
Sn1 C7 C26 C27 . . . . -12.6(4) ?
C25 C26 C27 C28 . . . . 87.9(4) ?
C7 C26 C27 C28 . . . . -83.3(4) ?
C25 C26 C27 C38 . . . . -87.6(4) ?
C7 C26 C27 C38 . . . . 101.2(4) ?
C38 C27 C28 C32 . . . . -1.5(5) ?
C26 C27 C28 C32 . . . . -177.0(3) ?
C38 C27 C28 C29 . . . . 174.4(3) ?
C26 C27 C28 C29 . . . . -1.2(5) ?
C32 C28 C29 C31 . . . . 72.6(4) ?
C27 C28 C29 C31 . . . . -103.2(4) ?
C32 C28 C29 C30 . . . . -52.2(5) ?
C27 C28 C29 C30 . . . . 132.0(4) ?
C27 C28 C32 C33 . . . . 2.7(5) ?
C29 C28 C32 C33 . . . . -173.2(3) ?
C28 C32 C33 C37 . . . . -2.2(5) ?
C28 C32 C33 C34 . . . . 175.9(3) ?
C32 C33 C34 C36 . . . . 159.7(4) ?
C37 C33 C34 C36 . . . . -22.4(5) ?
C32 C33 C34 C35 . . . . -74.1(4) ?
C37 C33 C34 C35 . . . . 103.8(4) ?
C32 C33 C37 C38 . . . . 0.4(5) ?
C34 C33 C37 C38 . . . . -177.6(3) ?
C33 C37 C38 C27 . . . . 0.8(5) ?
C33 C37 C38 C102 . . . . 179.2(3) ?
C28 C27 C38 C37 . . . . -0.2(5) ?
C26 C27 C38 C37 . . . . 175.1(3) ?
C28 C27 C38 C102 . . . . -178.6(3) ?
C26 C27 C38 C102 . . . . -3.3(5) ?
N1 Sn2 C41 C42 . . . . -145.8(2) ?
Sn1 Sn2 C41 C42 . . . . 119.9(2) ?
N1 Sn2 C41 C46 . . . . 33.3(4) ?
Sn1 Sn2 C41 C46 . . . . -61.0(3) ?
C46 C41 C42 C43 . . . . 3.7(5) ?
Sn2 C41 C42 C43 . . . . -177.0(3) ?
C46 C41 C42 C59 . . . . -173.1(3) ?
Sn2 C41 C42 C59 . . . . 6.2(4) ?
C41 C42 C43 C44 . . . . -2.0(6) ?
C59 C42 C43 C44 . . . . 175.1(4) ?
C42 C43 C44 C45 . . . . -1.2(7) ?
C43 C44 C45 C46 . . . . 2.5(7) ?
C44 C45 C46 C41 . . . . -0.7(6) ?
C44 C45 C46 C47 . . . . -174.3(4) ?
C42 C41 C46 C45 . . . . -2.4(5) ?
Sn2 C41 C46 C45 . . . . 178.6(3) ?
C42 C41 C46 C47 . . . . 170.8(3) ?
Sn2 C41 C46 C47 . . . . -8.2(6) ?
C45 C46 C47 C54 . . . . 90.4(4) ?
C41 C46 C47 C54 . . . . -83.1(4) ?
C45 C46 C47 C48 . . . . -83.2(4) ?
C41 C46 C47 C48 . . . . 103.3(4) ?
C54 C47 C48 C49 . . . . 3.5(5) ?
C46 C47 C48 C49 . . . . 177.0(3) ?
C54 C47 C48 C56 . . . . -173.0(3) ?
C46 C47 C48 C56 . . . . 0.5(5) ?
C47 C48 C49 C50 . . . . -1.9(6) ?
C56 C48 C49 C50 . . . . 174.6(4) ?
C48 C49 C50 C53 . . . . -0.4(6) ?
C48 C49 C50 C51 . . . . -178.8(4) ?
C49 C50 C51 C301 . . . . -98.3(16) ?
C53 C50 C51 C301 . . . . 83.3(16) ?
C49 C50 C51 C300 . . . . -45.7(16) ?
C53 C50 C51 C300 . . . . 136.0(15) ?
C49 C50 C51 C52 . . . . 107.6(6) ?
C53 C50 C51 C52 . . . . -70.8(7) ?
C49 C50 C53 C54 . . . . 1.2(6) ?
C51 C50 C53 C54 . . . . 179.5(4) ?
C50 C53 C54 C47 . . . . 0.4(6) ?
C50 C53 C54 C55 . . . . -175.4(4) ?
C48 C47 C54 C53 . . . . -2.8(5) ?
C46 C47 C54 C53 . . . . -176.5(3) ?
C48 C47 C54 C55 . . . . 173.0(3) ?
C46 C47 C54 C55 . . . . -0.7(5) ?
C53 C54 C55 C100 . . . . -43.7(6) ?
C47 C54 C55 C100 . . . . 140.6(4) ?
C53 C54 C55 C101 . . . . 80.0(5) ?
C47 C54 C55 C101 . . . . -95.8(5) ?
C49 C48 C56 C57 . . . . 31.4(5) ?
C47 C48 C56 C57 . . . . -152.2(3) ?
C49 C48 C56 C58 . . . . -90.9(4) ?
C47 C48 C56 C58 . . . . 85.5(4) ?
C43 C42 C59 C67 . . . . 76.0(4) ?
C41 C42 C59 C67 . . . . -107.0(4) ?
C43 C42 C59 C60 . . . . -98.6(4) ?
C41 C42 C59 C60 . . . . 78.4(4) ?
C67 C59 C60 C64 . . . . -1.9(5) ?
C42 C59 C60 C64 . . . . 172.8(3) ?
C67 C59 C60 C61 . . . . 178.1(3) ?
C42 C59 C60 C61 . . . . -7.3(5) ?
C64 C60 C61 C62 . . . . 33.4(5) ?
C59 C60 C61 C62 . . . . -146.6(4) ?
C64 C60 C61 C63 . . . . -92.4(5) ?
C59 C60 C61 C63 . . . . 87.7(4) ?
C59 C60 C64 C65 . . . . 0.3(6) ?
C61 C60 C64 C65 . . . . -179.6(4) ?
C60 C64 C65 C66 . . . . 1.2(6) ?
C60 C64 C65 C71 . . . . -178.1(4) ?
C64 C65 C66 C67 . . . . -1.1(6) ?
C71 C65 C66 C67 . . . . 178.2(3) ?
C60 C59 C67 C66 . . . . 2.0(5) ?
C42 C59 C67 C66 . . . . -172.6(3) ?
C60 C59 C67 C68 . . . . -176.6(3) ?
C42 C59 C67 C68 . . . . 8.8(5) ?
C65 C66 C67 C59 . . . . -0.4(5) ?
C65 C66 C67 C68 . . . . 178.2(3) ?
C59 C67 C68 C70 . . . . -119.8(4) ?
C66 C67 C68 C70 . . . . 61.7(5) ?
C59 C67 C68 C69 . . . . 116.7(4) ?
C66 C67 C68 C69 . . . . -61.8(4) ?
C66 C65 C71 C72 . . . . 127.2(4) ?
C64 C65 C71 C72 . . . . -53.6(5) ?
C66 C65 C71 C73 . . . . -107.1(4) ?
C64 C65 C71 C73 . . . . 72.1(5) ?
C850 C851 C852 C853 . . . . 171.(3) ?
C851 C852 C853 C854 . . . . 53.(4) ?
C201 N1 C200 C1 . . . . 2.3(5) ?
Sn2 N1 C200 C1 . . . . -165.7(3) ?
C2 C1 C200 N1 . . . . -0.6(6) ?
C37 C38 C102 C39 . . . . 32.3(5) ?
C27 C38 C102 C39 . . . . -149.3(3) ?
C37 C38 C102 C40 . . . . -91.0(4) ?
C27 C38 C102 C40 . . . . 87.5(4) ?
C200 N1 C201 C6 . . . . -0.6(6) ?
Sn2 N1 C201 C6 . . . . 169.7(3) ?
C2 C6 C201 N1 . . . . -2.7(6) ?
C403 C400 C401 C402 . . . . -178.3(11) ?
C401 C400 C403 C404 . . . . 167.5(14) ?
C450 C451 C452 C453 . . . . -177.(3) ?
C451 C452 C453 C454 . . . . -169.(3) ?
C604 C603 C602 C601 . . . . 162.(2) ?
C600 C601 C602 C603 . . . . 169.(4) ?

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1061349'
_audit_update_record             
;
2015-04-23 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            TripTpSnCpMe5
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48.50 H70 Sn'
_chemical_formula_iupac          ?
_chemical_formula_weight         771.73

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.9849(4)
_cell_length_b                   15.9056(4)
_cell_length_c                   17.7408(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.7540(10)
_cell_angle_gamma                90
_cell_volume                     4431.37(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    234
_cell_measurement_theta_min      2.0708
_cell_measurement_theta_max      25.1099
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1644

_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            55843
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_full        27.12
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22

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

Molecules 8 crystallized reproducibly in good yields from pentane or
hexane at 40C. A half equivalent of lattice pentane was found per 
formula unit which is severely disordered and treated with DFIX, DANG, 
SIMU, DELU, ISOR commands. An isopropylgroup in the Trip-moieties was 
found to be disordered and treated accordingly.

A reflection (100) likely affected by the beamstop was omitted by OMIT
instruction.
;

_reflns_number_total             9783
_reflns_number_gt                7903
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0767
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.017
_refine_ls_number_reflns         9783
_refine_ls_number_parameters     505
_refine_ls_number_restraints     74
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0368P)²+3.0606P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.854
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.221184(9) 1.008052(8) 0.257361(7) 0.02035(5) Uani d . 1.0 . .
C C3 0.07093(13) 1.06758(12) 0.22974(11) 0.0204(4) Uani d . 1.0 . .
C C4 0.04923(16) 1.14656(14) 0.26793(13) 0.0317(5) Uani d . 1.0 . .
H H4A 0.0773 1.1945 0.2484 0.048 Uiso calc R 1.0 . .
H H4B 0.0688 1.1419 0.3235 0.048 Uiso calc R 1.0 . .
H H4C -0.0126 1.155 0.2568 0.048 Uiso calc R 1.0 . .
C C5 0.07397(13) 0.98464(12) 0.26179(11) 0.0199(4) Uani d . 1.0 . .
C C6 0.05624(16) 0.96218(16) 0.33955(12) 0.0319(5) Uani d . 1.0 . .
H H6A -0.0052 0.9648 0.3385 0.048 Uiso calc R 1.0 . .
H H6B 0.0856 1.002 0.3777 0.048 Uiso calc R 1.0 . .
H H6C 0.0768 0.9051 0.3531 0.048 Uiso calc R 1.0 . .
C C7 0.08504(13) 0.92724(12) 0.20226(11) 0.0213(4) Uani d . 1.0 . .
C C8 0.08276(13) 0.97474(13) 0.13375(11) 0.0205(4) Uani d . 1.0 . .
C C9 0.09720(16) 0.93759(15) 0.05934(12) 0.0341(5) Uani d . 1.0 . .
H H9A 0.0756 0.9762 0.0172 0.051 Uiso calc R 1.0 . .
H H9B 0.0672 0.8837 0.0505 0.051 Uiso calc R 1.0 . .
H H9C 0.1583 0.9285 0.0618 0.051 Uiso calc R 1.0 . .
C C10 0.07472(13) 1.05922(12) 0.15021(11) 0.0208(4) Uani d . 1.0 . .
C C11 0.08118(16) 1.13172(14) 0.09738(12) 0.0323(5) Uani d . 1.0 . .
H H11A 0.1402 1.1517 0.1055 0.049 Uiso calc R 1.0 . .
H H11B 0.044 1.1774 0.1081 0.049 Uiso calc R 1.0 . .
H H11C 0.0636 1.1134 0.044 0.049 Uiso calc R 1.0 . .
C C12 0.08438(17) 0.83296(13) 0.20616(14) 0.0338(5) Uani d . 1.0 . .
H H12A 0.0949 0.8151 0.26 0.051 Uiso calc R 1.0 . .
H H12B 0.129 0.8104 0.1808 0.051 Uiso calc R 1.0 . .
H H12C 0.0288 0.8119 0.1803 0.051 Uiso calc R 1.0 . .
C C13 0.27982(13) 0.98715(12) 0.38252(11) 0.0189(4) Uani d . 1.0 . .
C C14 0.29834(13) 1.05505(12) 0.43431(11) 0.0193(4) Uani d . 1.0 . .
C C15 0.25827(13) 1.14039(12) 0.41691(10) 0.0179(4) Uani d . 1.0 . .
C C16 0.19314(14) 1.16811(12) 0.45474(10) 0.0201(4) Uani d . 1.0 . .
C C17 0.16172(14) 1.24954(12) 0.44152(11) 0.0207(4) Uani d . 1.0 . .
H H17 0.118 1.268 0.4673 0.025 Uiso calc R 1.0 . .
C C18 0.19188(13) 1.30464(12) 0.39212(11) 0.0195(4) Uani d . 1.0 . .
C C19 0.15786(15) 1.39398(13) 0.38216(12) 0.0256(5) Uani d . 1.0 . .
H H19 0.1044 1.3966 0.4037 0.031 Uiso calc R 1.0 . .
C C20 0.13613(16) 1.42047(15) 0.29794(13) 0.0336(5) Uani d . 1.0 . .
H H20A 0.1887 1.4254 0.2773 0.05 Uiso calc R 1.0 . .
H H20B 0.1068 1.4749 0.2939 0.05 Uiso calc R 1.0 . .
H H20C 0.099 1.3782 0.2687 0.05 Uiso calc R 1.0 . .
C C21 0.22164(18) 1.45546(14) 0.42724(15) 0.0404(6) Uani d . 1.0 . .
H H21A 0.233 1.4396 0.4816 0.061 Uiso calc R 1.0 . .
H H21B 0.198 1.5125 0.4217 0.061 Uiso calc R 1.0 . .
H H21C 0.2748 1.4538 0.4073 0.061 Uiso calc R 1.0 . .
C C22 0.25561(13) 1.27623(12) 0.35515(11) 0.0211(4) Uani d . 1.0 . .
H H22 0.2766 1.313 0.3208 0.025 Uiso calc R 1.0 . .
C C23 0.28993(13) 1.19568(12) 0.36658(11) 0.0200(4) Uani d . 1.0 . .
C C24 0.36576(14) 1.17192(13) 0.32995(13) 0.0286(5) Uani d . 1.0 . .
H H24 0.3703 1.1092 0.3306 0.034 Uiso calc R 1.0 . .
C C25 0.44743(16) 1.20693(16) 0.37859(18) 0.0450(7) Uani d . 1.0 . .
H H25A 0.4444 1.2684 0.3796 0.067 Uiso calc R 1.0 . .
H H25B 0.4965 1.1897 0.3564 0.067 Uiso calc R 1.0 . .
H H25C 0.4538 1.1851 0.431 0.067 Uiso calc R 1.0 . .
C C26 0.35609(18) 1.20086(16) 0.24635(15) 0.0421(7) Uani d . 1.0 . .
H H26A 0.3023 1.1796 0.2168 0.063 Uiso calc R 1.0 . .
H H26B 0.4036 1.179 0.2243 0.063 Uiso calc R 1.0 . .
H H26C 0.3562 1.2624 0.2444 0.063 Uiso calc R 1.0 . .
C C27 0.15767(16) 1.11250(13) 0.51161(11) 0.0286(5) Uani d . 1.0 . .
H H27 0.1728 1.0529 0.5021 0.034 Uiso calc R 1.0 . .
C C28 0.06111(17) 1.11777(15) 0.50289(14) 0.0376(6) Uani d . 1.0 . .
H H28A 0.0453 1.1726 0.5212 0.056 Uiso calc R 1.0 . .
H H28B 0.041 1.0731 0.5331 0.056 Uiso calc R 1.0 . .
H H28C 0.0349 1.111 0.4487 0.056 Uiso calc R 1.0 . .
C C29 0.19947(19) 1.13516(15) 0.59452(12) 0.0401(6) Uani d . 1.0 . .
H H29A 0.1867 1.1938 0.6049 0.06 Uiso calc R 1.0 . .
H H29B 0.2613 1.1277 0.6011 0.06 Uiso calc R 1.0 . .
H H29C 0.177 1.0984 0.6303 0.06 Uiso calc R 1.0 . .
C C30 0.35789(14) 1.04629(13) 0.50217(11) 0.0246(4) Uani d . 1.0 . .
H H30 0.37 1.0927 0.5361 0.03 Uiso calc R 1.0 . .
C C31 0.39961(14) 0.97047(13) 0.52052(12) 0.0261(5) Uani d . 1.0 . .
H H31 0.4397 0.9649 0.567 0.031 Uiso calc R 1.0 . .
C C32 0.38256(14) 0.90311(13) 0.47092(12) 0.0243(4) Uani d . 1.0 . .
H H32 0.4111 0.8512 0.4834 0.029 Uiso calc R 1.0 . .
C C33 0.32341(13) 0.91092(12) 0.40229(11) 0.0208(4) Uani d . 1.0 . .
C C34 0.30933(14) 0.83686(13) 0.34855(12) 0.0260(5) Uani d . 1.0 A .
C C35 0.26013(16) 0.76793(14) 0.36432(14) 0.0356(6) Uani d . 1.0 . .
C C36 0.25009(19) 0.69993(15) 0.31304(18) 0.0539(9) Uani d . 1.0 A .
H H36 0.2179 0.6527 0.3239 0.065 Uiso calc R 1.0 . .
C C37 0.2852(2) 0.69877(16) 0.24714(17) 0.0558(9) Uani d . 1.0 . .
C C38 0.33378(18) 0.76608(16) 0.23377(15) 0.0446(7) Uani d . 1.0 A .
H H38 0.3585 0.7659 0.1891 0.054 Uiso calc R 1.0 . .
C C39 0.34852(15) 0.83527(14) 0.28332(13) 0.0308(5) Uani d . 1.0 . .
C C40 0.41268(15) 0.90144(15) 0.27076(13) 0.0337(5) Uani d . 1.0 A .
H H40 0.3966 0.955 0.2939 0.04 Uiso calc R 1.0 . .
C C41 0.4162(2) 0.9196(2) 0.18660(15) 0.0540(8) Uani d . 1.0 . .
H H41A 0.4379 0.87 0.1637 0.081 Uiso calc R 1.0 A .
H H41B 0.4541 0.9675 0.1837 0.081 Uiso calc R 1.0 . .
H H41C 0.3589 0.9329 0.1586 0.081 Uiso calc R 1.0 . .
C C42 0.50073(17) 0.87576(19) 0.31480(17) 0.0480(7) Uani d . 1.0 . .
H H42A 0.4987 0.8697 0.3694 0.072 Uiso calc R 1.0 A .
H H42B 0.5424 0.9191 0.3084 0.072 Uiso calc R 1.0 . .
H H42C 0.5174 0.8221 0.2948 0.072 Uiso calc R 1.0 . .
C C43 0.2824(4) 0.6278(3) 0.1851(3) 0.0359(14) Uani d PD 0.654(11) A 1
H H43 0.3105 0.6495 0.1432 0.043 Uiso calc PR 0.654(11) A 1
C C44 0.1890(3) 0.6100(3) 0.1514(3) 0.0425(14) Uani d PD 0.654(11) A 1
H H44A 0.1854 0.5678 0.1107 0.064 Uiso calc PR 0.654(11) A 1
H H44B 0.1612 0.662 0.13 0.064 Uiso calc PR 0.654(11) A 1
H H44C 0.1603 0.5889 0.1919 0.064 Uiso calc PR 0.654(11) A 1
C C750 0.2520(5) 0.6134(4) 0.2104(4) 0.0209(19) Uani d PD 0.346(11) A 2
H H750 0.2063 0.5896 0.2356 0.025 Uiso calc PR 0.346(11) A 2
C C751 0.2180(10) 0.6345(6) 0.1260(5) 0.059(4) Uani d PD 0.346(11) A 2
H H75A 0.2039 0.5824 0.0969 0.089 Uiso calc PR 0.346(11) A 2
H H75B 0.2615 0.6653 0.105 0.089 Uiso calc PR 0.346(11) A 2
H H75C 0.1668 0.6694 0.122 0.089 Uiso calc PR 0.346(11) A 2
C C45 0.33052(19) 0.55409(16) 0.22010(17) 0.0496(7) Uani d D 1.0 . .
H H45A 0.3896 0.5705 0.2402 0.074 Uiso calc R 1.0 A 1
H H45B 0.3295 0.5101 0.1813 0.074 Uiso calc R 1.0 A 1
H H45C 0.3044 0.5327 0.2621 0.074 Uiso calc R 1.0 A 1
C C46 0.22261(18) 0.76432(15) 0.43680(15) 0.0427(7) Uani d . 1.0 . .
H H46 0.2229 0.8227 0.4578 0.051 Uiso calc R 1.0 . .
C C47 0.13087(19) 0.73221(18) 0.42361(18) 0.0567(9) Uani d . 1.0 . .
H H47A 0.0958 0.7653 0.383 0.085 Uiso calc R 1.0 . .
H H47B 0.1084 0.7378 0.4711 0.085 Uiso calc R 1.0 . .
H H47C 0.1296 0.673 0.4083 0.085 Uiso calc R 1.0 . .
C C900 0.5034(9) 0.1467(8) 0.0710(9) 0.118(4) Uani d PDU 0.5 B -1
H H90A 0.4603 0.189 0.0762 0.177 Uiso calc PR 0.5 B -1
H H90B 0.5474 0.1721 0.0465 0.177 Uiso calc PR 0.5 B -1
H H90C 0.5294 0.1257 0.122 0.177 Uiso calc PR 0.5 B -1
C C901 0.4623(6) 0.0752(7) 0.0227(6) 0.096(3) Uani d PDU 0.5 B -1
H H90D 0.4169 0.0513 0.0473 0.115 Uiso calc PR 0.5 B -1
H H90E 0.4348 0.0976 -0.0279 0.115 Uiso calc PR 0.5 B -1
C C902 0.5214(8) 0.0060(10) 0.0104(11) 0.111(5) Uani d PDU 0.5 B -1
H H90F 0.5676 0.0317 -0.012 0.133 Uiso calc PR 0.5 B -1
H H90G 0.548 -0.0155 0.0617 0.133 Uiso calc PR 0.5 B -1
C C904 0.5556(15) -0.1398(13) -0.0540(13) 0.256(13) Uani d PDU 0.5 B -1
H H90H 0.5243 -0.1837 -0.0864 0.384 Uiso calc PR 0.5 B -1
H H90I 0.584 -0.1645 -0.0053 0.384 Uiso calc PR 0.5 B -1
H H90J 0.5983 -0.1149 -0.0803 0.384 Uiso calc PR 0.5 B -1
C C903 0.4902(14) -0.0681(9) -0.0375(11) 0.216(8) Uani d PDU 0.5 B -1
H H90M 0.4608 -0.0466 -0.0879 0.259 Uiso calc PR 0.5 B -1
H H90N 0.4465 -0.0959 -0.0134 0.259 Uiso calc PR 0.5 B -1
C C48 0.2781(2) 0.70895(18) 0.49815(17) 0.0575(9) Uani d . 1.0 . .
H H48A 0.2796 0.6514 0.4787 0.086 Uiso calc R 1.0 . .
H H48B 0.2538 0.7087 0.5449 0.086 Uiso calc R 1.0 . .
H H48C 0.3361 0.7317 0.5097 0.086 Uiso calc R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 C13 . 2.2678(19) ?
Sn1 C5 . 2.398(2) ?
Sn1 C3 . 2.543(2) ?
Sn1 C7 . 2.559(2) ?
C3 C10 . 1.430(3) ?
C3 C5 . 1.434(3) ?
C3 C4 . 1.498(3) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 C7 . 1.432(3) ?
C5 C6 . 1.502(3) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 C8 . 1.426(3) ?
C7 C12 . 1.501(3) ?
C8 C10 . 1.386(3) ?
C8 C9 . 1.503(3) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.502(3) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C33 . 1.410(3) ?
C13 C14 . 1.413(3) ?
C14 C30 . 1.395(3) ?
C14 C15 . 1.508(3) ?
C15 C16 . 1.410(3) ?
C15 C23 . 1.412(3) ?
C16 C17 . 1.393(3) ?
C16 C27 . 1.528(3) ?
C17 C18 . 1.388(3) ?
C17 H17 . 0.95 ?
C18 C22 . 1.386(3) ?
C18 C19 . 1.520(3) ?
C19 C21 . 1.527(3) ?
C19 C20 . 1.529(3) ?
C19 H19 . 1.0 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C23 . 1.394(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.526(3) ?
C24 C25 . 1.529(3) ?
C24 C26 . 1.533(3) ?
C24 H24 . 1.0 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C28 . 1.525(3) ?
C27 C29 . 1.541(3) ?
C27 H27 . 1.0 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 C31 . 1.387(3) ?
C30 H30 . 0.95 ?
C31 C32 . 1.381(3) ?
C31 H31 . 0.95 ?
C32 C33 . 1.401(3) ?
C32 H32 . 0.95 ?
C33 C34 . 1.506(3) ?
C34 C35 . 1.407(3) ?
C34 C39 . 1.415(3) ?
C35 C36 . 1.403(3) ?
C35 C46 . 1.518(4) ?
C36 C37 . 1.388(5) ?
C36 H36 . 0.95 ?
C37 C38 . 1.369(4) ?
C37 C750 . 1.556(7) ?
C37 C43 . 1.571(5) ?
C38 C39 . 1.401(3) ?
C38 H38 . 0.95 ?
C39 C40 . 1.515(4) ?
C40 C42 . 1.532(3) ?
C40 C41 . 1.532(3) ?
C40 H40 . 1.0 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 C45 . 1.475(5) ?
C43 C44 . 1.528(7) ?
C43 H43 . 1.0 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C750 C751 . 1.533(12) ?
C750 C45 . 1.554(7) ?
C750 H750 . 1.0 ?
C751 H75A . 0.98 ?
C751 H75B . 0.98 ?
C751 H75C . 0.98 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C46 C47 . 1.529(4) ?
C46 C48 . 1.545(3) ?
C46 H46 . 1.0 ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C900 C901 . 1.500(14) ?
C900 H90A . 0.98 ?
C900 H90B . 0.98 ?
C900 H90C . 0.98 ?
C901 C902 . 1.494(15) ?
C901 H90D . 0.99 ?
C901 H90E . 0.99 ?
C902 C903 . 1.484(15) ?
C902 H90F . 0.99 ?
C902 H90G . 0.99 ?
C904 C903 . 1.611(17) ?
C904 H90H . 0.98 ?
C904 H90I . 0.98 ?
C904 H90J . 0.98 ?
C903 H90M . 0.99 ?
C903 H90N . 0.99 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C13 Sn1 C5 . . 100.02(7) ?
C13 Sn1 C3 . . 116.50(7) ?
C5 Sn1 C3 . . 33.57(6) ?
C13 Sn1 C7 . . 117.84(7) ?
C5 Sn1 C7 . . 33.37(6) ?
C3 Sn1 C7 . . 53.71(6) ?
C10 C3 C5 . . 107.54(16) ?
C10 C3 C4 . . 125.46(18) ?
C5 C3 C4 . . 125.85(18) ?
C10 C3 Sn1 . . 86.74(12) ?
C5 C3 Sn1 . . 67.67(11) ?
C4 C3 Sn1 . . 121.00(14) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C7 C5 C3 . . 107.09(16) ?
C7 C5 C6 . . 126.60(19) ?
C3 C5 C6 . . 125.78(19) ?
C7 C5 Sn1 . . 79.50(12) ?
C3 C5 Sn1 . . 78.75(12) ?
C6 C5 Sn1 . . 114.92(14) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C8 C7 C5 . . 107.69(17) ?
C8 C7 C12 . . 124.71(18) ?
C5 C7 C12 . . 126.87(18) ?
C8 C7 Sn1 . . 86.80(12) ?
C5 C7 Sn1 . . 67.13(11) ?
C12 C7 Sn1 . . 119.80(15) ?
C10 C8 C7 . . 108.83(17) ?
C10 C8 C9 . . 126.99(19) ?
C7 C8 C9 . . 123.82(19) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8 C10 C3 . . 108.70(17) ?
C8 C10 C11 . . 126.38(18) ?
C3 C10 C11 . . 124.41(18) ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C7 C12 H12A . . 109.5 ?
C7 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C7 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C33 C13 C14 . . 117.50(18) ?
C33 C13 Sn1 . . 117.68(13) ?
C14 C13 Sn1 . . 121.52(14) ?
C30 C14 C13 . . 120.74(18) ?
C30 C14 C15 . . 117.49(17) ?
C13 C14 C15 . . 121.70(17) ?
C16 C15 C23 . . 119.31(17) ?
C16 C15 C14 . . 120.46(17) ?
C23 C15 C14 . . 120.08(17) ?
C17 C16 C15 . . 119.03(18) ?
C17 C16 C27 . . 118.87(18) ?
C15 C16 C27 . . 122.07(17) ?
C18 C17 C16 . . 122.45(18) ?
C18 C17 H17 . . 118.8 ?
C16 C17 H17 . . 118.8 ?
C22 C18 C17 . . 117.74(18) ?
C22 C18 C19 . . 121.89(17) ?
C17 C18 C19 . . 120.32(18) ?
C18 C19 C21 . . 110.39(19) ?
C18 C19 C20 . . 112.49(17) ?
C21 C19 C20 . . 110.07(19) ?
C18 C19 H19 . . 107.9 ?
C21 C19 H19 . . 107.9 ?
C20 C19 H19 . . 107.9 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C18 C22 C23 . . 122.34(18) ?
C18 C22 H22 . . 118.8 ?
C23 C22 H22 . . 118.8 ?
C22 C23 C15 . . 119.11(18) ?
C22 C23 C24 . . 119.22(18) ?
C15 C23 C24 . . 121.46(18) ?
C23 C24 C25 . . 109.39(19) ?
C23 C24 C26 . . 113.15(19) ?
C25 C24 C26 . . 111.0(2) ?
C23 C24 H24 . . 107.7 ?
C25 C24 H24 . . 107.7 ?
C26 C24 H24 . . 107.7 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C28 C27 C16 . . 113.24(18) ?
C28 C27 C29 . . 109.54(18) ?
C16 C27 C29 . . 110.30(19) ?
C28 C27 H27 . . 107.9 ?
C16 C27 H27 . . 107.9 ?
C29 C27 H27 . . 107.9 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C31 C30 C14 . . 120.66(19) ?
C31 C30 H30 . . 119.7 ?
C14 C30 H30 . . 119.7 ?
C32 C31 C30 . . 119.74(19) ?
C32 C31 H31 . . 120.1 ?
C30 C31 H31 . . 120.1 ?
C31 C32 C33 . . 120.39(19) ?
C31 C32 H32 . . 119.8 ?
C33 C32 H32 . . 119.8 ?
C32 C33 C13 . . 120.98(18) ?
C32 C33 C34 . . 118.55(18) ?
C13 C33 C34 . . 120.45(17) ?
C35 C34 C39 . . 119.8(2) ?
C35 C34 C33 . . 120.4(2) ?
C39 C34 C33 . . 119.7(2) ?
C36 C35 C34 . . 118.2(3) ?
C36 C35 C46 . . 120.3(2) ?
C34 C35 C46 . . 121.4(2) ?
C37 C36 C35 . . 122.8(3) ?
C37 C36 H36 . . 118.6 ?
C35 C36 H36 . . 118.6 ?
C38 C37 C36 . . 117.8(2) ?
C38 C37 C750 . . 140.3(4) ?
C36 C37 C750 . . 101.8(4) ?
C38 C37 C43 . . 112.5(4) ?
C36 C37 C43 . . 129.5(4) ?
C750 C37 C43 . . 28.0(2) ?
C37 C38 C39 . . 122.7(3) ?
C37 C38 H38 . . 118.7 ?
C39 C38 H38 . . 118.7 ?
C38 C39 C34 . . 118.6(2) ?
C38 C39 C40 . . 119.5(2) ?
C34 C39 C40 . . 121.53(19) ?
C39 C40 C42 . . 108.8(2) ?
C39 C40 C41 . . 115.1(2) ?
C42 C40 C41 . . 110.5(2) ?
C39 C40 H40 . . 107.4 ?
C42 C40 H40 . . 107.4 ?
C41 C40 H40 . . 107.4 ?
C40 C41 H41A . . 109.5 ?
C40 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C40 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C40 C42 H42A . . 109.5 ?
C40 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C40 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C45 C43 C44 . . 114.3(5) ?
C45 C43 C37 . . 109.4(3) ?
C44 C43 C37 . . 107.8(4) ?
C45 C43 H43 . . 108.4 ?
C44 C43 H43 . . 108.4 ?
C37 C43 H43 . . 108.4 ?
C751 C750 C45 . . 111.9(8) ?
C751 C750 C37 . . 104.4(7) ?
C45 C750 C37 . . 106.2(5) ?
C751 C750 H750 . . 111.3 ?
C45 C750 H750 . . 111.3 ?
C37 C750 H750 . . 111.3 ?
C750 C751 H75A . . 109.5 ?
C750 C751 H75B . . 109.5 ?
H75A C751 H75B . . 109.5 ?
C750 C751 H75C . . 109.5 ?
H75A C751 H75C . . 109.5 ?
H75B C751 H75C . . 109.5 ?
C43 C45 C750 . . 28.7(2) ?
C43 C45 H45A . . 109.5 ?
C750 C45 H45A . . 125.6 ?
C43 C45 H45B . . 109.5 ?
C750 C45 H45B . . 116.7 ?
H45A C45 H45B . . 109.5 ?
C43 C45 H45C . . 109.5 ?
C750 C45 H45C . . 81.1 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C35 C46 C47 . . 113.7(2) ?
C35 C46 C48 . . 110.7(2) ?
C47 C46 C48 . . 109.0(2) ?
C35 C46 H46 . . 107.8 ?
C47 C46 H46 . . 107.8 ?
C48 C46 H46 . . 107.8 ?
C46 C47 H47A . . 109.5 ?
C46 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C46 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C901 C900 H90A . . 109.5 ?
C901 C900 H90B . . 109.5 ?
H90A C900 H90B . . 109.5 ?
C901 C900 H90C . . 109.5 ?
H90A C900 H90C . . 109.5 ?
H90B C900 H90C . . 109.5 ?
C902 C901 C900 . . 114.9(9) ?
C902 C901 H90D . . 108.6 ?
C900 C901 H90D . . 108.6 ?
C902 C901 H90E . . 108.6 ?
C900 C901 H90E . . 108.6 ?
H90D C901 H90E . . 107.5 ?
C903 C902 C901 . . 121.0(12) ?
C903 C902 H90F . . 107.1 ?
C901 C902 H90F . . 107.1 ?
C903 C902 H90G . . 107.1 ?
C901 C902 H90G . . 107.1 ?
H90F C902 H90G . . 106.8 ?
C903 C904 H90H . . 109.5 ?
C903 C904 H90I . . 109.5 ?
H90H C904 H90I . . 109.5 ?
C903 C904 H90J . . 109.5 ?
H90H C904 H90J . . 109.5 ?
H90I C904 H90J . . 109.5 ?
C902 C903 C904 . . 120.4(17) ?
C902 C903 H90M . . 107.2 ?
C904 C903 H90M . . 107.2 ?
C902 C903 H90N . . 107.2 ?
C904 C903 H90N . . 107.2 ?
H90M C903 H90N . . 106.9 ?
C46 C48 H48A . . 109.5 ?
C46 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C46 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?

