# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
_chemical_name_systematic        ?
_chemical_name_common            TripSNH3
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H26 Sn'
_chemical_formula_iupac          ?
_chemical_formula_weight         325.05

_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                   12.1651(4)
_cell_length_b                   11.0065(3)
_cell_length_c                   11.8112(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.3510(10)
_cell_angle_gamma                90
_cell_volume                     1560.45(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    611
_cell_measurement_theta_min      2.9226
_cell_measurement_theta_max      33.0599
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664

_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.86

_exptl_special_details           
'hydrogenatoms H100 H101 and H102 have been found.'

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            32012
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0093
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_full        28.73
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_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.
;

_reflns_number_total             4029
_reflns_number_gt                3789
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0132
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0360
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_number_reflns         4029
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0192P)²+0.5498P] 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          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.248
_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'
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       ?
_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 0.443912(6) 0.23457(7) 0.256092(6) 0.01625(3) Uani d . 1 . .
C C1 0.31834(9) 0.22374(9) 0.36505(9) 0.01354(19) Uani d . 1 . .
C C5 0.18445(9) 0.11384(10) 0.45671(9) 0.01519(19) Uani d . 1 . .
H H5 0.1548 0.0386 0.4771 0.018 Uiso calc R 1 . .
C C6 0.27509(9) 0.11271(9) 0.39730(9) 0.01437(19) Uani d . 1 . .
C C7 0.32148(9) -0.01042(10) 0.37023(10) 0.0174(2) Uani d . 1 . .
H H7 0.3882 0.0045 0.3327 0.021 Uiso calc R 1 . .
C C8 0.23702(11) -0.08178(11) 0.28553(11) 0.0261(2) Uani d . 1 . .
H H8A 0.1692 -0.0949 0.3188 0.039 Uiso calc R 1 . .
H H8B 0.269 -0.1605 0.2696 0.039 Uiso calc R 1 . .
H H8C 0.2187 -0.0357 0.2139 0.039 Uiso calc R 1 . .
C C9 0.35998(10) -0.08382(11) 0.47980(11) 0.0238(2) Uani d . 1 . .
H H9A 0.4103 -0.0341 0.5343 0.036 Uiso calc R 1 . .
H H9B 0.3992 -0.157 0.4608 0.036 Uiso calc R 1 . .
H H9C 0.2951 -0.1072 0.5143 0.036 Uiso calc R 1 . .
C C4 0.13635(9) 0.22089(10) 0.48697(9) 0.0154(2) Uani d . 1 . .
C C3 0.18259(9) 0.33033(10) 0.45800(9) 0.0162(2) Uani d . 1 . .
H H3 0.1522 0.4046 0.4798 0.019 Uiso calc R 1 . .
C C2 0.27235(9) 0.33373(9) 0.39778(9) 0.01474(19) Uani d . 1 . .
C C15 0.23432(11) 0.51527(12) 0.26875(11) 0.0284(3) Uani d . 1 . .
H H15A 0.2235 0.4608 0.2022 0.043 Uiso calc R 1 . .
H H15B 0.265 0.5927 0.2474 0.043 Uiso calc R 1 . .
H H15C 0.1626 0.5296 0.294 0.043 Uiso calc R 1 . .
C C14 0.31493(9) 0.45717(10) 0.36606(9) 0.0175(2) Uani d . 1 . .
H H14 0.3868 0.4432 0.3372 0.021 Uiso calc R 1 . .
C C13 0.33940(12) 0.54293(11) 0.46907(11) 0.0282(3) Uani d . 1 . .
H H13A 0.3748 0.6171 0.4464 0.042 Uiso calc R 1 . .
H H13B 0.3895 0.5027 0.5312 0.042 Uiso calc R 1 . .
H H13C 0.2696 0.5639 0.4956 0.042 Uiso calc R 1 . .
C C10 0.03392(9) 0.21792(10) 0.54525(10) 0.0175(2) Uani d . 1 . .
H H10 0.0241 0.1324 0.5705 0.021 Uiso calc R 1 . .
C C12 -0.06966(11) 0.25191(14) 0.45894(12) 0.0314(3) Uani d . 1 . .
H H12A -0.0608 0.3341 0.4299 0.047 Uiso calc R 1 . .
H H12B -0.1355 0.2491 0.4969 0.047 Uiso calc R 1 . .
H H12C -0.0788 0.1942 0.3949 0.047 Uiso calc R 1 . .
C C11 0.04411(10) 0.29886(13) 0.65130(11) 0.0269(3) Uani d . 1 . .
H H11A 0.1112 0.2766 0.705 0.04 Uiso calc R 1 . .
H H11B -0.0216 0.288 0.6885 0.04 Uiso calc R 1 . .
H H11C 0.0492 0.384 0.6285 0.04 Uiso calc R 1 . .
H H100 0.3990(15) 0.3177(19) 0.1431(16) 0.053(5) Uiso d . 1 . .
H H101 0.5558(15) 0.2962(18) 0.3234(16) 0.047(5) Uiso d . 1 . .
H H102 0.4776(14) 0.1033(17) 0.2079(15) 0.051(5) Uiso d . 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 . 2.1547(11) ?
Sn1 H100 . 1.638(19) ?
Sn1 H101 . 1.611(18) ?
Sn1 H102 . 1.629(19) ?
C1 C6 . 1.4073(14) ?
C1 C2 . 1.4137(14) ?
C5 C4 . 1.3879(15) ?
C5 C6 . 1.4000(14) ?
C5 H5 . 0.95 ?
C6 C7 . 1.5218(14) ?
C7 C8 . 1.5296(16) ?
C7 C9 . 1.5329(16) ?
C7 H7 . 1.0 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C4 C3 . 1.3953(15) ?
C4 C10 . 1.5186(15) ?
C3 C2 . 1.3972(14) ?
C3 H3 . 0.95 ?
C2 C14 . 1.5224(14) ?
C15 C14 . 1.5249(16) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C14 C13 . 1.5304(16) ?
C14 H14 . 1.0 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C10 C11 . 1.5256(16) ?
C10 C12 . 1.5328(17) ?
C10 H10 . 1.0 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 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 H100 . . 110.1(6) ?
C1 Sn1 H101 . . 110.7(7) ?
H100 Sn1 H101 . . 108.1(10) ?
C1 Sn1 H102 . . 113.7(6) ?
H100 Sn1 H102 . . 106.3(9) ?
H101 Sn1 H102 . . 107.8(9) ?
C6 C1 C2 . . 119.19(10) ?
C6 C1 Sn1 . . 122.84(7) ?
C2 C1 Sn1 . . 117.80(7) ?
C4 C5 C6 . . 122.42(10) ?
C4 C5 H5 . . 118.8 ?
C6 C5 H5 . . 118.8 ?
C5 C6 C1 . . 119.17(9) ?
C5 C6 C7 . . 117.55(9) ?
C1 C6 C7 . . 123.28(9) ?
C6 C7 C8 . . 111.23(9) ?
C6 C7 C9 . . 111.39(9) ?
C8 C7 C9 . . 111.23(10) ?
C6 C7 H7 . . 107.6 ?
C8 C7 H7 . . 107.6 ?
C9 C7 H7 . . 107.6 ?
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 ?
C5 C4 C3 . . 117.77(10) ?
C5 C4 C10 . . 120.65(10) ?
C3 C4 C10 . . 121.53(10) ?
C2 C3 C4 . . 121.85(10) ?
C2 C3 H3 . . 119.1 ?
C4 C3 H3 . . 119.1 ?
C3 C2 C1 . . 119.54(10) ?
C3 C2 C14 . . 118.33(9) ?
C1 C2 C14 . . 122.10(9) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C15 C14 C2 . . 110.91(9) ?
C15 C14 C13 . . 111.02(10) ?
C2 C14 C13 . . 112.63(9) ?
C15 C14 H14 . . 107.3 ?
C2 C14 H14 . . 107.3 ?
C13 C14 H14 . . 107.3 ?
C14 C13 H13A . . 109.5 ?
C14 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C14 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C4 C10 C11 . . 113.35(9) ?
C4 C10 C12 . . 109.86(10) ?
C11 C10 C12 . . 110.60(10) ?
C4 C10 H10 . . 107.6 ?
C11 C10 H10 . . 107.6 ?
C12 C10 H10 . . 107.6 ?
C10 C12 H12A . . 109.5 ?
C10 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C10 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
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 ?

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
C4 C5 C6 C1 . . . . -1.10(16) ?
C4 C5 C6 C7 . . . . 179.27(10) ?
C2 C1 C6 C5 . . . . 2.74(15) ?
Sn1 C1 C6 C5 . . . . -172.36(8) ?
C2 C1 C6 C7 . . . . -177.66(10) ?
Sn1 C1 C6 C7 . . . . 7.24(14) ?
C5 C6 C7 C8 . . . . 66.07(13) ?
C1 C6 C7 C8 . . . . -113.53(12) ?
C5 C6 C7 C9 . . . . -58.64(13) ?
C1 C6 C7 C9 . . . . 121.75(11) ?
C6 C5 C4 C3 . . . . -1.13(16) ?
C6 C5 C4 C10 . . . . 176.41(10) ?
C5 C4 C3 C2 . . . . 1.74(16) ?
C10 C4 C3 C2 . . . . -175.78(10) ?
C4 C3 C2 C1 . . . . -0.11(16) ?
C4 C3 C2 C14 . . . . 177.86(10) ?
C6 C1 C2 C3 . . . . -2.16(16) ?
Sn1 C1 C2 C3 . . . . 173.19(8) ?
C6 C1 C2 C14 . . . . 179.95(10) ?
Sn1 C1 C2 C14 . . . . -4.70(13) ?
C3 C2 C14 C15 . . . . -73.43(13) ?
C1 C2 C14 C15 . . . . 104.49(12) ?
C3 C2 C14 C13 . . . . 51.69(14) ?
C1 C2 C14 C13 . . . . -130.39(11) ?
C5 C4 C10 C11 . . . . 131.53(12) ?
C3 C4 C10 C11 . . . . -51.02(15) ?
C5 C4 C10 C12 . . . . -104.18(12) ?
C3 C4 C10 C12 . . . . 73.27(14) ?

_database_code_depnum_ccdc_archive 'CCDC 984523'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H74 N2 Sn'
_chemical_formula_iupac          ?
_chemical_formula_weight         845.82

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   13.7423(3)
_cell_length_b                   19.1733(5)
_cell_length_c                   18.7204(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.7610(10)
_cell_angle_gamma                90
_cell_volume                     4747.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9606
_cell_measurement_theta_min      2.3924
_cell_measurement_theta_max      27.1544
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800

_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
'Proton H600 located at Sn1 was located in the Fourier map.'

_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            56357
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_full        27.18
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_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.
;

_reflns_number_total             10545
_reflns_number_gt                9398
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0605
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_number_reflns         10545
_refine_ls_number_parameters     517
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0213P)²+4.0976P] 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          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.972
_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'
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'

_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 0.858442(8) 0.837437(6) 0.537824(6) 0.01712(4) Uani d . 1 . .
N N1 0.87667(10) 1.00787(7) 0.57534(7) 0.0165(3) Uani d . 1 . .
N N2 0.94086(9) 0.94644(7) 0.67224(7) 0.0158(3) Uani d . 1 . .
C C1 0.69045(11) 0.82738(7) 0.50956(8) 0.0136(3) Uani d . 1 . .
C C2 0.64406(11) 0.79599(8) 0.44028(8) 0.0139(3) Uani d . 1 . .
C C3 0.70793(11) 0.77176(8) 0.39111(8) 0.0145(3) Uani d . 1 . .
C C4 0.75395(11) 0.70561(8) 0.40506(8) 0.0171(3) Uani d . 1 . .
C C5 0.73529(13) 0.65697(8) 0.46438(9) 0.0206(3) Uani d . 1 . .
H H1 0.7001 0.6837 0.4944 0.025 Uiso calc R 1 . .
C C6 0.83347(14) 0.62926(10) 0.51629(10) 0.0301(4) Uani d . 1 . .
H H2 0.8685 0.6015 0.4885 0.045 Uiso calc R 1 . .
H H3 0.8182 0.6011 0.5543 0.045 Uiso calc R 1 . .
H H4 0.8755 0.6677 0.5388 0.045 Uiso calc R 1 . .
C C7 0.66598(13) 0.59678(9) 0.42807(10) 0.0272(4) Uani d . 1 . .
H H6 0.6987 0.5696 0.3983 0.041 Uiso calc R 1 . .
H H5 0.6037 0.6153 0.3973 0.041 Uiso calc R 1 . .
H H7 0.6521 0.5678 0.4659 0.041 Uiso calc R 1 . .
C C8 0.81584(12) 0.68304(8) 0.36175(9) 0.0206(3) Uani d . 1 . .
H H8 0.847 0.6397 0.3714 0.025 Uiso calc R 1 . .
C C9 0.83232(12) 0.72340(9) 0.30472(9) 0.0208(3) Uani d . 1 . .
C C10 0.90030(15) 0.69749(10) 0.25836(12) 0.0324(4) Uani d . 1 . .
H H15 0.909 0.7358 0.226 0.039 Uiso calc R 1 . .
C C11 0.8501(2) 0.63690(12) 0.20883(15) 0.0539(7) Uani d . 1 . .
H H9 0.8416 0.5983 0.2393 0.081 Uiso calc R 1 . .
H H11 0.8919 0.6229 0.1778 0.081 Uiso calc R 1 . .
H H10 0.7852 0.6514 0.1784 0.081 Uiso calc R 1 . .
C C12 1.00469(17) 0.67680(12) 0.30605(17) 0.0528(7) Uani d . 1 . .
H H14 0.9987 0.6377 0.3366 0.079 Uiso calc R 1 . .
H H13 1.0345 0.7154 0.337 0.079 Uiso calc R 1 . .
H H12 1.0467 0.6643 0.2746 0.079 Uiso calc R 1 . .
C C13 0.78440(12) 0.78772(8) 0.29062(9) 0.0190(3) Uani d . 1 . .
H H23 0.7934 0.8146 0.2516 0.023 Uiso calc R 1 . .
C C14 0.72320(11) 0.81317(8) 0.33321(8) 0.0156(3) Uani d . 1 . .
C C15 0.67362(12) 0.88439(8) 0.31706(9) 0.0185(3) Uani d . 1 . .
H H16 0.6624 0.902 0.3633 0.022 Uiso calc R 1 . .
C C16 0.73984(14) 0.93734(9) 0.29095(10) 0.0247(4) Uani d . 1 . .
H H19 0.8064 0.9374 0.3247 0.037 Uiso calc R 1 . .
H H18 0.7106 0.983 0.2895 0.037 Uiso calc R 1 . .
H H17 0.7441 0.9249 0.2422 0.037 Uiso calc R 1 . .
C C17 0.57043(13) 0.87814(10) 0.26010(10) 0.0264(4) Uani d . 1 . .
H H22 0.5786 0.8572 0.2155 0.04 Uiso calc R 1 . .
H H20 0.5412 0.9237 0.249 0.04 Uiso calc R 1 . .
H H21 0.5267 0.8496 0.28 0.04 Uiso calc R 1 . .
C C18 0.54158(12) 0.77923(8) 0.41988(8) 0.0171(3) Uani d . 1 . .
H H49 0.5122 0.7602 0.3733 0.021 Uiso calc R 1 . .
C C19 0.48310(11) 0.79072(8) 0.46865(9) 0.0183(3) Uani d . 1 . .
H H48 0.4144 0.7803 0.4547 0.022 Uiso calc R 1 . .
C C20 0.52829(12) 0.81783(8) 0.53833(9) 0.0181(3) Uani d . 1 . .
H H24 0.4898 0.824 0.5718 0.022 Uiso calc R 1 . .
C C21 0.63058(11) 0.83616(8) 0.55940(8) 0.0146(3) Uani d . 1 . .
C C22 0.67462(11) 0.85719(8) 0.63933(8) 0.0155(3) Uani d . 1 . .
C C23 0.71558(11) 0.80486(8) 0.69200(8) 0.0167(3) Uani d . 1 . .
C C24 0.74735(12) 0.82257(9) 0.76710(9) 0.0186(3) Uani d . 1 . .
H H40 0.7746 0.788 0.8016 0.022 Uiso calc R 1 . .
C C25 0.73961(12) 0.89003(9) 0.79196(8) 0.0187(3) Uani d . 1 . .
C C26 0.76996(13) 0.90482(9) 0.87509(9) 0.0230(3) Uani d . 1 . .
H H28 0.7485 0.8644 0.899 0.028 Uiso calc R 1 . .
C C27 0.88410(15) 0.90975(13) 0.90566(11) 0.0400(5) Uani d . 1 . .
H H27 0.9079 0.9512 0.887 0.06 Uiso calc R 1 . .
H H26 0.915 0.8696 0.8904 0.06 Uiso calc R 1 . .
H H25 0.9015 0.9117 0.9589 0.06 Uiso calc R 1 . .
C C28 0.71742(18) 0.96735(12) 0.89617(10) 0.0398(5) Uani d . 1 . .
H H29 0.7329 0.9704 0.9493 0.06 Uiso calc R 1 . .
H H30 0.6457 0.9626 0.8757 0.06 Uiso calc R 1 . .
H H31 0.7402 1.0088 0.877 0.06 Uiso calc R 1 . .
C C29 0.70121(12) 0.94124(9) 0.73910(9) 0.0191(3) Uani d . 1 . .
H H39 0.6975 0.9869 0.7548 0.023 Uiso calc R 1 . .
C C30 0.66809(11) 0.92631(8) 0.66331(8) 0.0167(3) Uani d . 1 . .
C C31 0.62183(12) 0.98412(8) 0.60878(8) 0.0184(3) Uani d . 1 . .
H H38 0.6331 0.9724 0.5607 0.022 Uiso calc R 1 . .
C C32 0.50710(12) 0.98979(9) 0.59793(9) 0.0238(3) Uani d . 1 . .
H H32 0.4748 0.9479 0.5751 0.036 Uiso calc R 1 . .
H H34 0.4812 1.029 0.5667 0.036 Uiso calc R 1 . .
H H33 0.4937 0.996 0.6453 0.036 Uiso calc R 1 . .
C C33 0.66926(13) 1.05589(9) 0.63218(10) 0.0231(3) Uani d . 1 . .
H H36 0.6463 1.0733 0.6729 0.035 Uiso calc R 1 . .
H H37 0.6496 1.0876 0.5911 0.035 Uiso calc R 1 . .
H H35 0.7416 1.0516 0.6472 0.035 Uiso calc R 1 . .
C C34 0.72008(12) 0.72856(8) 0.66986(9) 0.0202(3) Uani d . 1 . .
H H44 0.707 0.7267 0.6158 0.024 Uiso calc R 1 . .
C C35 0.63740(15) 0.68633(10) 0.69088(12) 0.0350(4) Uani d . 1 . .
H H43 0.6497 0.6861 0.7439 0.053 Uiso calc R 1 . .
H H42 0.6379 0.6393 0.6733 0.053 Uiso calc R 1 . .
H H41 0.5727 0.7071 0.6686 0.053 Uiso calc R 1 . .
C C36 0.82370(14) 0.69577(9) 0.70406(10) 0.0264(4) Uani d . 1 . .
H H47 0.8744 0.7213 0.6884 0.04 Uiso calc R 1 . .
H H45 0.8232 0.6482 0.6881 0.04 Uiso calc R 1 . .
H H46 0.8386 0.6973 0.7572 0.04 Uiso calc R 1 . .
C C37 0.88412(11) 0.94136(8) 0.60104(8) 0.0159(3) Uani d . 1 . .
C C38 0.92886(12) 1.05417(8) 0.62973(9) 0.0191(3) Uani d . 1 . .
C C39 0.93358(14) 1.13106(9) 0.61834(10) 0.0259(4) Uani d . 1 . .
H H50 0.9634 1.1533 0.6651 0.039 Uiso calc R 1 . .
H H52 0.8665 1.1488 0.5978 0.039 Uiso calc R 1 . .
H H51 0.9739 1.1404 0.5848 0.039 Uiso calc R 1 . .
C C40 0.96899(12) 1.01527(8) 0.69107(9) 0.0181(3) Uani d . 1 . .
C C41 1.02894(13) 1.03655(10) 0.76697(9) 0.0247(4) Uani d . 1 . .
H H55 1.0431 1.0856 0.7674 0.037 Uiso calc R 1 . .
H H54 1.0913 1.011 0.7805 0.037 Uiso calc R 1 . .
H H53 0.9909 1.0268 0.8019 0.037 Uiso calc R 1 . .
C C42 0.97198(12) 0.88666(9) 0.72217(9) 0.0195(3) Uani d . 1 . .
H H56 0.9224 0.8497 0.7073 0.023 Uiso calc R 1 . .
H H60 0.9734 0.9005 0.7723 0.023 Uiso calc R 1 . .
C C43 1.07534(13) 0.85892(10) 0.72184(9) 0.0244(4) Uani d . 1 . .
H H59 1.0734 0.8426 0.673 0.037 Uiso calc R 1 . .
H H58 1.0935 0.8211 0.7565 0.037 Uiso calc R 1 . .
H H57 1.1245 0.8955 0.7358 0.037 Uiso calc R 1 . .
C C44 0.81692(12) 1.02862(9) 0.50073(9) 0.0201(3) Uani d . 1 . .
H H65 0.7765 1.0691 0.5048 0.024 Uiso calc R 1 . .
H H64 0.771 0.991 0.4792 0.024 Uiso calc R 1 . .
C C45 0.88198(13) 1.04576(9) 0.44928(9) 0.0224(3) Uani d . 1 . .
H H62 0.9299 1.0813 0.4714 0.034 Uiso calc R 1 . .
H H61 0.8398 1.0622 0.4027 0.034 Uiso calc R 1 . .
H H63 0.9174 1.0046 0.4412 0.034 Uiso calc R 1 . .
C C46 0.88828(17) 0.44401(11) 0.42456(12) 0.0386(5) Uani d . 1 . .
H H71 0.9126 0.4639 0.4732 0.058 Uiso calc R 1 . .
H H66 0.8442 0.4766 0.3924 0.058 Uiso calc R 1 . .
H H72 0.9445 0.4336 0.4052 0.058 Uiso calc R 1 . .
C C47 0.83105(14) 0.37789(10) 0.42913(10) 0.0288(4) Uani d . 1 . .
C C48 0.88052(16) 0.31400(12) 0.44176(13) 0.0386(5) Uani d . 1 . .
H H73 0.9494 0.3119 0.4457 0.046 Uiso calc R 1 . .
C C49 0.82886(17) 0.25348(12) 0.44852(14) 0.0449(5) Uani d . 1 . .
H H68 0.8631 0.2112 0.4568 0.054 Uiso calc R 1 . .
C C50 0.72656(17) 0.25569(12) 0.44298(13) 0.0423(5) Uani d . 1 . .
H H67 0.692 0.2151 0.4481 0.051 Uiso calc R 1 . .
C C51 0.72763(14) 0.37888(11) 0.42231(10) 0.0306(4) Uani d . 1 . .
H H70 0.6926 0.4208 0.4126 0.037 Uiso calc R 1 . .
C C52 0.67613(15) 0.31850(12) 0.42975(11) 0.0368(5) Uani d . 1 . .
H H69 0.6072 0.3203 0.4258 0.044 Uiso calc R 1 . .
H H600 0.8621(17) 0.8801(12) 0.4623(13) 0.045(6) Uiso d . 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 . 2.2322(15) ?
Sn1 C37 . 2.2952(16) ?
Sn1 H600 . 1.65(2) ?
N1 C37 . 1.357(2) ?
N1 C38 . 1.394(2) ?
N1 C44 . 1.4697(19) ?
N2 C37 . 1.3527(19) ?
N2 C40 . 1.393(2) ?
N2 C42 . 1.467(2) ?
C1 C21 . 1.412(2) ?
C1 C2 . 1.415(2) ?
C2 C18 . 1.393(2) ?
C2 C3 . 1.508(2) ?
C3 C14 . 1.404(2) ?
C3 C4 . 1.410(2) ?
C4 C8 . 1.394(2) ?
C4 C5 . 1.524(2) ?
C5 C6 . 1.528(2) ?
C5 C7 . 1.533(2) ?
C5 H1 . 0.98 ?
C6 H2 . 0.96 ?
C6 H3 . 0.96 ?
C6 H4 . 0.96 ?
C7 H6 . 0.96 ?
C7 H5 . 0.96 ?
C7 H7 . 0.96 ?
C8 C9 . 1.386(2) ?
C8 H8 . 0.93 ?
C9 C13 . 1.389(2) ?
C9 C10 . 1.521(2) ?
C10 C12 . 1.522(3) ?
C10 C11 . 1.529(3) ?
C10 H15 . 0.98 ?
C11 H9 . 0.96 ?
C11 H11 . 0.96 ?
C11 H10 . 0.96 ?
C12 H14 . 0.96 ?
C12 H13 . 0.96 ?
C12 H12 . 0.96 ?
C13 C14 . 1.395(2) ?
C13 H23 . 0.93 ?
C14 C15 . 1.519(2) ?
C15 C16 . 1.530(2) ?
C15 C17 . 1.530(2) ?
C15 H16 . 0.98 ?
C16 H19 . 0.96 ?
C16 H18 . 0.96 ?
C16 H17 . 0.96 ?
C17 H22 . 0.96 ?
C17 H20 . 0.96 ?
C17 H21 . 0.96 ?
C18 C19 . 1.388(2) ?
C18 H49 . 0.93 ?
C19 C20 . 1.385(2) ?
C19 H48 . 0.93 ?
C20 C21 . 1.398(2) ?
C20 H24 . 0.93 ?
C21 C22 . 1.509(2) ?
C22 C30 . 1.410(2) ?
C22 C23 . 1.412(2) ?
C23 C24 . 1.396(2) ?
C23 C34 . 1.526(2) ?
C24 C25 . 1.388(2) ?
C24 H40 . 0.93 ?
C25 C29 . 1.392(2) ?
C25 C26 . 1.524(2) ?
C26 C28 . 1.506(3) ?
C26 C27 . 1.520(3) ?
C26 H28 . 0.98 ?
C27 H27 . 0.96 ?
C27 H26 . 0.96 ?
C27 H25 . 0.96 ?
C28 H29 . 0.96 ?
C28 H30 . 0.96 ?
C28 H31 . 0.96 ?
C29 C30 . 1.397(2) ?
C29 H39 . 0.93 ?
C30 C31 . 1.524(2) ?
C31 C33 . 1.535(2) ?
C31 C32 . 1.538(2) ?
C31 H38 . 0.98 ?
C32 H32 . 0.96 ?
C32 H34 . 0.96 ?
C32 H33 . 0.96 ?
C33 H36 . 0.96 ?
C33 H37 . 0.96 ?
C33 H35 . 0.96 ?
C34 C36 . 1.529(2) ?
C34 C35 . 1.531(2) ?
C34 H44 . 0.98 ?
C35 H43 . 0.96 ?
C35 H42 . 0.96 ?
C35 H41 . 0.96 ?
C36 H47 . 0.96 ?
C36 H45 . 0.96 ?
C36 H46 . 0.96 ?
C38 C40 . 1.355(2) ?
C38 C39 . 1.494(2) ?
C39 H50 . 0.96 ?
C39 H52 . 0.96 ?
C39 H51 . 0.96 ?
C40 C41 . 1.493(2) ?
C41 H55 . 0.96 ?
C41 H54 . 0.96 ?
C41 H53 . 0.96 ?
C42 C43 . 1.518(2) ?
C42 H56 . 0.97 ?
C42 H60 . 0.97 ?
C43 H59 . 0.96 ?
C43 H58 . 0.96 ?
C43 H57 . 0.96 ?
C44 C45 . 1.518(2) ?
C44 H65 . 0.97 ?
C44 H64 . 0.97 ?
C45 H62 . 0.96 ?
C45 H61 . 0.96 ?
C45 H63 . 0.96 ?
C46 C47 . 1.506(3) ?
C46 H71 . 0.96 ?
C46 H66 . 0.96 ?
C46 H72 . 0.96 ?
C47 C48 . 1.390(3) ?
C47 C51 . 1.392(3) ?
C48 C49 . 1.384(3) ?
C48 H73 . 0.93 ?
C49 C50 . 1.382(3) ?
C49 H68 . 0.93 ?
C50 C52 . 1.378(3) ?
C50 H67 . 0.93 ?
C51 C52 . 1.383(3) ?
C51 H70 . 0.93 ?
C52 H69 . 0.93 ?

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 C37 . . 101.62(5) ?
C1 Sn1 H600 . . 96.3(8) ?
C37 Sn1 H600 . . 88.6(8) ?
C37 N1 C38 . . 111.42(13) ?
C37 N1 C44 . . 124.06(13) ?
C38 N1 C44 . . 124.45(13) ?
C37 N2 C40 . . 111.32(13) ?
C37 N2 C42 . . 124.17(13) ?
C40 N2 C42 . . 124.47(13) ?
C21 C1 C2 . . 117.27(13) ?
C21 C1 Sn1 . . 125.73(11) ?
C2 C1 Sn1 . . 115.70(10) ?
C18 C2 C1 . . 121.32(14) ?
C18 C2 C3 . . 118.33(13) ?
C1 C2 C3 . . 119.91(13) ?
C14 C3 C4 . . 119.87(14) ?
C14 C3 C2 . . 122.07(13) ?
C4 C3 C2 . . 118.06(13) ?
C8 C4 C3 . . 119.04(15) ?
C8 C4 C5 . . 118.94(14) ?
C3 C4 C5 . . 121.98(14) ?
C4 C5 C6 . . 112.45(14) ?
C4 C5 C7 . . 110.17(13) ?
C6 C5 C7 . . 110.80(14) ?
C4 C5 H1 . . 107.7 ?
C6 C5 H1 . . 107.7 ?
C7 C5 H1 . . 107.7 ?
C5 C6 H2 . . 109.5 ?
C5 C6 H3 . . 109.5 ?
H2 C6 H3 . . 109.5 ?
C5 C6 H4 . . 109.5 ?
H2 C6 H4 . . 109.5 ?
H3 C6 H4 . . 109.5 ?
C5 C7 H6 . . 109.5 ?
C5 C7 H5 . . 109.5 ?
H6 C7 H5 . . 109.5 ?
C5 C7 H7 . . 109.5 ?
H6 C7 H7 . . 109.5 ?
H5 C7 H7 . . 109.5 ?
C9 C8 C4 . . 121.86(15) ?
C9 C8 H8 . . 119.1 ?
C4 C8 H8 . . 119.1 ?
C8 C9 C13 . . 118.28(15) ?
C8 C9 C10 . . 120.75(16) ?
C13 C9 C10 . . 120.97(16) ?
C9 C10 C12 . . 112.18(18) ?
C9 C10 C11 . . 110.38(15) ?
C12 C10 C11 . . 110.85(19) ?
C9 C10 H15 . . 107.7 ?
C12 C10 H15 . . 107.7 ?
C11 C10 H15 . . 107.7 ?
C10 C11 H9 . . 109.5 ?
C10 C11 H11 . . 109.5 ?
H9 C11 H11 . . 109.5 ?
C10 C11 H10 . . 109.5 ?
H9 C11 H10 . . 109.5 ?
H11 C11 H10 . . 109.5 ?
C10 C12 H14 . . 109.5 ?
C10 C12 H13 . . 109.5 ?
H14 C12 H13 . . 109.5 ?
C10 C12 H12 . . 109.5 ?
H14 C12 H12 . . 109.5 ?
H13 C12 H12 . . 109.5 ?
C9 C13 C14 . . 122.02(15) ?
C9 C13 H23 . . 119.0 ?
C14 C13 H23 . . 119.0 ?
C13 C14 C3 . . 118.89(14) ?
C13 C14 C15 . . 120.54(14) ?
C3 C14 C15 . . 120.57(13) ?
C14 C15 C16 . . 112.75(13) ?
C14 C15 C17 . . 110.42(13) ?
C16 C15 C17 . . 110.39(14) ?
C14 C15 H16 . . 107.7 ?
C16 C15 H16 . . 107.7 ?
C17 C15 H16 . . 107.7 ?
C15 C16 H19 . . 109.5 ?
C15 C16 H18 . . 109.5 ?
H19 C16 H18 . . 109.5 ?
C15 C16 H17 . . 109.5 ?
H19 C16 H17 . . 109.5 ?
H18 C16 H17 . . 109.5 ?
C15 C17 H22 . . 109.5 ?
C15 C17 H20 . . 109.5 ?
H22 C17 H20 . . 109.5 ?
C15 C17 H21 . . 109.5 ?
H22 C17 H21 . . 109.5 ?
H20 C17 H21 . . 109.5 ?
C19 C18 C2 . . 120.40(14) ?
C19 C18 H49 . . 119.8 ?
C2 C18 H49 . . 119.8 ?
C20 C19 C18 . . 119.18(14) ?
C20 C19 H48 . . 120.4 ?
C18 C19 H48 . . 120.4 ?
C19 C20 C21 . . 121.30(14) ?
C19 C20 H24 . . 119.3 ?
C21 C20 H24 . . 119.3 ?
C20 C21 C1 . . 120.37(14) ?
C20 C21 C22 . . 116.67(13) ?
C1 C21 C22 . . 122.59(13) ?
C30 C22 C23 . . 119.55(14) ?
C30 C22 C21 . . 121.60(14) ?
C23 C22 C21 . . 118.63(14) ?
C24 C23 C22 . . 119.13(15) ?
C24 C23 C34 . . 118.81(14) ?
C22 C23 C34 . . 121.95(14) ?
C25 C24 C23 . . 122.18(15) ?
C25 C24 H40 . . 118.9 ?
C23 C24 H40 . . 118.9 ?
C24 C25 C29 . . 117.87(14) ?
C24 C25 C26 . . 119.40(14) ?
C29 C25 C26 . . 122.70(15) ?
C28 C26 C27 . . 111.78(17) ?
C28 C26 C25 . . 113.44(14) ?
C27 C26 C25 . . 111.36(14) ?
C28 C26 H28 . . 106.6 ?
C27 C26 H28 . . 106.6 ?
C25 C26 H28 . . 106.6 ?
C26 C27 H27 . . 109.5 ?
C26 C27 H26 . . 109.5 ?
H27 C27 H26 . . 109.5 ?
C26 C27 H25 . . 109.5 ?
H27 C27 H25 . . 109.5 ?
H26 C27 H25 . . 109.5 ?
C26 C28 H29 . . 109.5 ?
C26 C28 H30 . . 109.5 ?
H29 C28 H30 . . 109.5 ?
C26 C28 H31 . . 109.5 ?
H29 C28 H31 . . 109.5 ?
H30 C28 H31 . . 109.5 ?
C25 C29 C30 . . 122.25(15) ?
C25 C29 H39 . . 118.9 ?
C30 C29 H39 . . 118.9 ?
C29 C30 C22 . . 118.99(14) ?
C29 C30 C31 . . 119.53(14) ?
C22 C30 C31 . . 121.43(13) ?
C30 C31 C33 . . 113.17(13) ?
C30 C31 C32 . . 111.48(13) ?
C33 C31 C32 . . 108.37(13) ?
C30 C31 H38 . . 107.9 ?
C33 C31 H38 . . 107.9 ?
C32 C31 H38 . . 107.9 ?
C31 C32 H32 . . 109.5 ?
C31 C32 H34 . . 109.5 ?
H32 C32 H34 . . 109.5 ?
C31 C32 H33 . . 109.5 ?
H32 C32 H33 . . 109.5 ?
H34 C32 H33 . . 109.5 ?
C31 C33 H36 . . 109.5 ?
C31 C33 H37 . . 109.5 ?
H36 C33 H37 . . 109.5 ?
C31 C33 H35 . . 109.5 ?
H36 C33 H35 . . 109.5 ?
H37 C33 H35 . . 109.5 ?
C23 C34 C36 . . 112.47(14) ?
C23 C34 C35 . . 110.45(14) ?
C36 C34 C35 . . 110.29(15) ?
C23 C34 H44 . . 107.8 ?
C36 C34 H44 . . 107.8 ?
C35 C34 H44 . . 107.8 ?
C34 C35 H43 . . 109.5 ?
C34 C35 H42 . . 109.5 ?
H43 C35 H42 . . 109.5 ?
C34 C35 H41 . . 109.5 ?
H43 C35 H41 . . 109.5 ?
H42 C35 H41 . . 109.5 ?
C34 C36 H47 . . 109.5 ?
C34 C36 H45 . . 109.5 ?
H47 C36 H45 . . 109.5 ?
C34 C36 H46 . . 109.5 ?
H47 C36 H46 . . 109.5 ?
H45 C36 H46 . . 109.5 ?
N2 C37 N1 . . 104.44(13) ?
N2 C37 Sn1 . . 122.51(11) ?
N1 C37 Sn1 . . 130.30(11) ?
C40 C38 N1 . . 106.19(14) ?
C40 C38 C39 . . 129.87(15) ?
N1 C38 C39 . . 123.93(15) ?
C38 C39 H50 . . 109.5 ?
C38 C39 H52 . . 109.5 ?
H50 C39 H52 . . 109.5 ?
C38 C39 H51 . . 109.5 ?
H50 C39 H51 . . 109.5 ?
H52 C39 H51 . . 109.5 ?
C38 C40 N2 . . 106.62(13) ?
C38 C40 C41 . . 130.45(15) ?
N2 C40 C41 . . 122.89(14) ?
C40 C41 H55 . . 109.5 ?
C40 C41 H54 . . 109.5 ?
H55 C41 H54 . . 109.5 ?
C40 C41 H53 . . 109.5 ?
H55 C41 H53 . . 109.5 ?
H54 C41 H53 . . 109.5 ?
N2 C42 C43 . . 112.46(13) ?
N2 C42 H56 . . 109.1 ?
C43 C42 H56 . . 109.1 ?
N2 C42 H60 . . 109.1 ?
C43 C42 H60 . . 109.1 ?
H56 C42 H60 . . 107.8 ?
C42 C43 H59 . . 109.5 ?
C42 C43 H58 . . 109.5 ?
H59 C43 H58 . . 109.5 ?
C42 C43 H57 . . 109.5 ?
H59 C43 H57 . . 109.5 ?
H58 C43 H57 . . 109.5 ?
N1 C44 C45 . . 112.85(13) ?
N1 C44 H65 . . 109.0 ?
C45 C44 H65 . . 109.0 ?
N1 C44 H64 . . 109.0 ?
C45 C44 H64 . . 109.0 ?
H65 C44 H64 . . 107.8 ?
C44 C45 H62 . . 109.5 ?
C44 C45 H61 . . 109.5 ?
H62 C45 H61 . . 109.5 ?
C44 C45 H63 . . 109.5 ?
H62 C45 H63 . . 109.5 ?
H61 C45 H63 . . 109.5 ?
C47 C46 H71 . . 109.5 ?
C47 C46 H66 . . 109.5 ?
H71 C46 H66 . . 109.5 ?
C47 C46 H72 . . 109.5 ?
H71 C46 H72 . . 109.5 ?
H66 C46 H72 . . 109.5 ?
C48 C47 C51 . . 117.88(19) ?
C48 C47 C46 . . 120.84(18) ?
C51 C47 C46 . . 121.27(18) ?
C49 C48 C47 . . 121.02(19) ?
C49 C48 H73 . . 119.5 ?
C47 C48 H73 . . 119.5 ?
C50 C49 C48 . . 120.3(2) ?
C50 C49 H68 . . 119.9 ?
C48 C49 H68 . . 119.9 ?
C52 C50 C49 . . 119.5(2) ?
C52 C50 H67 . . 120.3 ?
C49 C50 H67 . . 120.3 ?
C52 C51 C47 . . 121.12(18) ?
C52 C51 H70 . . 119.4 ?
C47 C51 H70 . . 119.4 ?
C50 C52 C51 . . 120.23(19) ?
C50 C52 H69 . . 119.9 ?
C51 C52 H69 . . 119.9 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C37 Sn1 C1 C21 . . . . -48.56(13) ?
C37 Sn1 C1 C2 . . . . 144.94(11) ?
C21 C1 C2 C18 . . . . 4.7(2) ?
Sn1 C1 C2 C18 . . . . 172.38(11) ?
C21 C1 C2 C3 . . . . -167.57(13) ?
Sn1 C1 C2 C3 . . . . 0.12(17) ?
C18 C2 C3 C14 . . . . 91.45(18) ?
C1 C2 C3 C14 . . . . -96.06(17) ?
C18 C2 C3 C4 . . . . -89.21(17) ?
C1 C2 C3 C4 . . . . 83.28(18) ?
C14 C3 C4 C8 . . . . 1.3(2) ?
C2 C3 C4 C8 . . . . -178.05(14) ?
C14 C3 C4 C5 . . . . -176.61(14) ?
C2 C3 C4 C5 . . . . 4.0(2) ?
C8 C4 C5 C6 . . . . 52.2(2) ?
C3 C4 C5 C6 . . . . -129.89(16) ?
C8 C4 C5 C7 . . . . -71.94(19) ?
C3 C4 C5 C7 . . . . 105.97(17) ?
C3 C4 C8 C9 . . . . -0.9(2) ?
C5 C4 C8 C9 . . . . 177.10(14) ?
C4 C8 C9 C13 . . . . -0.7(2) ?
C4 C8 C9 C10 . . . . 179.96(16) ?
C8 C9 C10 C12 . . . . -54.2(2) ?
C13 C9 C10 C12 . . . . 126.40(18) ?
C8 C9 C10 C11 . . . . 69.9(2) ?
C13 C9 C10 C11 . . . . -109.4(2) ?
C8 C9 C13 C14 . . . . 1.8(2) ?
C10 C9 C13 C14 . . . . -178.81(15) ?
C9 C13 C14 C3 . . . . -1.4(2) ?
C9 C13 C14 C15 . . . . 178.82(14) ?
C4 C3 C14 C13 . . . . -0.2(2) ?
C2 C3 C14 C13 . . . . 179.12(14) ?
C4 C3 C14 C15 . . . . 179.59(13) ?
C2 C3 C14 C15 . . . . -1.1(2) ?
C13 C14 C15 C16 . . . . -35.0(2) ?
C3 C14 C15 C16 . . . . 145.17(14) ?
C13 C14 C15 C17 . . . . 88.97(18) ?
C3 C14 C15 C17 . . . . -90.82(17) ?
C1 C2 C18 C19 . . . . -2.4(2) ?
C3 C2 C18 C19 . . . . 169.98(14) ?
C2 C18 C19 C20 . . . . -1.2(2) ?
C18 C19 C20 C21 . . . . 2.4(2) ?
C19 C20 C21 C1 . . . . 0.1(2) ?
C19 C20 C21 C22 . . . . -173.07(15) ?
C2 C1 C21 C20 . . . . -3.5(2) ?
Sn1 C1 C21 C20 . . . . -169.82(11) ?
C2 C1 C21 C22 . . . . 169.20(14) ?
Sn1 C1 C21 C22 . . . . 2.9(2) ?
C20 C21 C22 C30 . . . . -85.85(18) ?
C1 C21 C22 C30 . . . . 101.19(18) ?
C20 C21 C22 C23 . . . . 88.75(18) ?
C1 C21 C22 C23 . . . . -84.21(19) ?
C30 C22 C23 C24 . . . . 1.0(2) ?
C21 C22 C23 C24 . . . . -173.69(14) ?
C30 C22 C23 C34 . . . . 177.08(14) ?
C21 C22 C23 C34 . . . . 2.4(2) ?
C22 C23 C24 C25 . . . . 0.3(2) ?
C34 C23 C24 C25 . . . . -175.87(14) ?
C23 C24 C25 C29 . . . . -1.8(2) ?
C23 C24 C25 C26 . . . . 176.39(15) ?
C24 C25 C26 C28 . . . . -154.22(17) ?
C29 C25 C26 C28 . . . . 23.8(2) ?
C24 C25 C26 C27 . . . . 78.6(2) ?
C29 C25 C26 C27 . . . . -103.3(2) ?
C24 C25 C29 C30 . . . . 1.9(2) ?
C26 C25 C29 C30 . . . . -176.16(15) ?
C25 C29 C30 C22 . . . . -0.6(2) ?
C25 C29 C30 C31 . . . . 176.85(14) ?
C23 C22 C30 C29 . . . . -0.9(2) ?
C21 C22 C30 C29 . . . . 173.69(14) ?
C23 C22 C30 C31 . . . . -178.30(14) ?
C21 C22 C30 C31 . . . . -3.7(2) ?
C29 C30 C31 C33 . . . . 34.0(2) ?
C22 C30 C31 C33 . . . . -148.62(15) ?
C29 C30 C31 C32 . . . . -88.50(18) ?
C22 C30 C31 C32 . . . . 88.92(17) ?
C24 C23 C34 C36 . . . . -51.2(2) ?
C22 C23 C34 C36 . . . . 132.69(16) ?
C24 C23 C34 C35 . . . . 72.44(19) ?
C22 C23 C34 C35 . . . . -103.63(18) ?
C40 N2 C37 N1 . . . . -0.15(17) ?
C42 N2 C37 N1 . . . . -177.91(13) ?
C40 N2 C37 Sn1 . . . . 162.81(10) ?
C42 N2 C37 Sn1 . . . . -14.9(2) ?
C38 N1 C37 N2 . . . . 0.44(17) ?
C44 N1 C37 N2 . . . . -176.77(13) ?
C38 N1 C37 Sn1 . . . . -160.65(11) ?
C44 N1 C37 Sn1 . . . . 22.1(2) ?
C1 Sn1 C37 N2 . . . . 120.06(12) ?
C1 Sn1 C37 N1 . . . . -81.79(14) ?
C37 N1 C38 C40 . . . . -0.56(18) ?
C44 N1 C38 C40 . . . . 176.63(14) ?
C37 N1 C38 C39 . . . . -179.27(15) ?
C44 N1 C38 C39 . . . . -2.1(2) ?
N1 C38 C40 N2 . . . . 0.44(17) ?
C39 C38 C40 N2 . . . . 179.04(16) ?
N1 C38 C40 C41 . . . . -177.41(16) ?
C39 C38 C40 C41 . . . . 1.2(3) ?
C37 N2 C40 C38 . . . . -0.19(18) ?
C42 N2 C40 C38 . . . . 177.56(14) ?
C37 N2 C40 C41 . . . . 177.86(14) ?
C42 N2 C40 C41 . . . . -4.4(2) ?
C37 N2 C42 C43 . . . . 93.42(18) ?
C40 N2 C42 C43 . . . . -84.05(18) ?
C37 N1 C44 C45 . . . . -105.99(17) ?
C38 N1 C44 C45 . . . . 77.16(19) ?
C51 C47 C48 C49 . . . . -1.0(3) ?
C46 C47 C48 C49 . . . . 177.8(2) ?
C47 C48 C49 C50 . . . . -0.2(4) ?
C48 C49 C50 C52 . . . . 0.8(4) ?
C48 C47 C51 C52 . . . . 1.6(3) ?
C46 C47 C51 C52 . . . . -177.16(18) ?
C49 C50 C52 C51 . . . . -0.2(3) ?
C47 C51 C52 C50 . . . . -1.0(3) ?

_database_code_depnum_ccdc_archive 'CCDC 984524'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H154 Sn6'
_chemical_formula_iupac          ?
_chemical_formula_weight         2116.41

_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                   15.8297(6)
_cell_length_b                   14.7507(6)
_cell_length_c                   43.5163(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.259(2)
_cell_angle_gamma                90
_cell_volume                     10079.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4312

_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              microsource

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

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

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            135340
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56

_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.
;

_reflns_number_total             23195
_reflns_number_gt                18111
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0801
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.026
_refine_ls_number_reflns         23195
_refine_ls_number_parameters     1053
_refine_ls_number_restraints     69
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0274P)²+18.2652P] 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         1.495
_refine_diff_density_min         -1.076
_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'
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 APEX2duo'
_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 0.381705(17) 0.140774(16) 0.162717(6) 0.01627(6) Uani d . 1.0 . .
Sn Sn2 0.265812(17) 0.263305(16) 0.130156(6) 0.01602(6) Uani d . 1.0 . .
Sn Sn3 0.176284(17) 0.095871(16) 0.136767(6) 0.01679(6) Uani d . 1.0 . .
Sn Sn4 0.257758(17) 0.067998(16) 0.198233(6) 0.01642(6) Uani d . 1.0 . .
Sn Sn5 0.317961(17) 0.038995(15) 0.107941(6) 0.01589(6) Uani d . 1.0 . .
Sn Sn6 0.309602(16) 0.201974(15) 0.073383(6) 0.01431(6) Uani d . 1.0 . .
C C1 0.2587(2) -0.0701(2) 0.21693(8) 0.0188(8) Uani d . 1.0 B .
C C2 0.3266(3) -0.1313(2) 0.21554(9) 0.0229(9) Uani d . 1.0 . .
C C3 0.3290(3) -0.2113(3) 0.23290(10) 0.0294(10) Uani d . 1.0 B .
H H3 0.3753 -0.2518 0.2323 0.035 Uiso calc R 1.0 . .
C C4 0.2656(3) -0.2334(3) 0.25106(10) 0.0335(11) Uani d D 1.0 . .
C C7 0.1975(3) -0.1749(3) 0.25081(9) 0.0271(9) Uani d . 1.0 B .
H H7 0.1526 -0.1903 0.2624 0.033 Uiso calc R 1.0 . .
C C8 0.1922(3) -0.0940(3) 0.23414(9) 0.0228(9) Uani d . 1.0 . .
C C9 0.1138(3) -0.0348(3) 0.23492(10) 0.0269(9) Uani d . 1.0 B .
H H9 0.1217 0.0205 0.2223 0.032 Uiso calc R 1.0 . .
C C10 0.0336(3) -0.0826(3) 0.21992(11) 0.0349(11) Uani d . 1.0 . .
H H10A -0.0157 -0.0428 0.2206 0.052 Uiso calc R 1.0 B .
H H10B 0.0253 -0.1387 0.2312 0.052 Uiso calc R 1.0 . .
H H10C 0.0397 -0.0971 0.1983 0.052 Uiso calc R 1.0 . .
C C11 0.1027(3) -0.0026(3) 0.26774(10) 0.0387(11) Uani d . 1.0 . .
H H11A 0.0518 0.0356 0.2669 0.058 Uiso calc R 1.0 B .
H H11B 0.1528 0.0324 0.2763 0.058 Uiso calc R 1.0 . .
H H11C 0.0963 -0.0553 0.281 0.058 Uiso calc R 1.0 . .
C C12 0.3978(3) -0.1143(3) 0.19590(9) 0.0251(9) Uani d . 1.0 . .
H H12 0.3841 -0.0569 0.1841 0.03 Uiso calc R 1.0 . .
C C13 0.4839(3) -0.1015(3) 0.21525(11) 0.0349(11) Uani d . 1.0 . .
H H13A 0.5273 -0.0903 0.2016 0.052 Uiso calc R 1.0 . .
H H13B 0.4985 -0.1563 0.2275 0.052 Uiso calc R 1.0 . .
H H13C 0.4812 -0.0497 0.2292 0.052 Uiso calc R 1.0 . .
C C14 0.4017(3) -0.1899(3) 0.17229(10) 0.0340(11) Uani d . 1.0 . .
H H14A 0.4478 -0.1776 0.1598 0.051 Uiso calc R 1.0 . .
H H14B 0.3474 -0.1931 0.1587 0.051 Uiso calc R 1.0 . .
H H14C 0.4124 -0.2479 0.1831 0.051 Uiso calc R 1.0 . .
C C15 0.2435(2) 0.1530(2) 0.23830(8) 0.0196(8) Uani d . 1.0 . .
C C16 0.3028(3) 0.1399(2) 0.26478(9) 0.0226(9) Uani d . 1.0 . .
C C17 0.3778(2) 0.0754(2) 0.26534(9) 0.0214(8) Uani d . 1.0 . .
H H17 0.3731 0.0456 0.2446 0.026 Uiso calc R 1.0 . .
C C18 0.3756(3) -0.0003(3) 0.28952(10) 0.0332(9) Uani d . 1.0 . .
H H18A 0.4247 -0.0404 0.2889 0.05 Uiso calc R 1.0 . .
H H18B 0.3229 -0.0353 0.2849 0.05 Uiso calc R 1.0 . .
H H18C 0.3779 0.0266 0.3102 0.05 Uiso calc R 1.0 . .
C C19 0.4621(3) 0.1265(3) 0.26961(10) 0.0320(10) Uani d . 1.0 . .
H H19A 0.5092 0.0834 0.2697 0.048 Uiso calc R 1.0 . .
H H19B 0.4678 0.1594 0.2893 0.048 Uiso calc R 1.0 . .
H H19C 0.4636 0.1697 0.2526 0.048 Uiso calc R 1.0 . .
C C20 0.2954(3) 0.1890(3) 0.29164(9) 0.0289(10) Uani d . 1.0 . .
H H20 0.3357 0.1789 0.3094 0.035 Uiso calc R 1.0 . .
C C21 0.2316(3) 0.2518(3) 0.29336(9) 0.0303(10) Uani d . 1.0 . .
C C22 0.2268(3) 0.3066(3) 0.32282(11) 0.0430(13) Uani d . 1.0 . .
H H22 0.2781 0.2906 0.3377 0.052 Uiso calc R 1.0 . .
C C23 0.1503(4) 0.2821(4) 0.33788(13) 0.0588(14) Uani d . 1.0 . .
H H23A 0.1494 0.3184 0.3567 0.088 Uiso calc R 1.0 . .
H H23B 0.1527 0.2176 0.3433 0.088 Uiso calc R 1.0 . .
H H23C 0.0987 0.2942 0.3235 0.088 Uiso calc R 1.0 . .
C C24 0.2309(4) 0.4081(3) 0.31672(12) 0.0583(14) Uani d . 1.0 . .
H H24A 0.2823 0.4218 0.3072 0.087 Uiso calc R 1.0 . .
H H24B 0.2326 0.441 0.3363 0.087 Uiso calc R 1.0 . .
H H24C 0.1805 0.4266 0.3027 0.087 Uiso calc R 1.0 . .
C C25 0.1733(3) 0.2647(3) 0.26697(9) 0.0301(10) Uani d . 1.0 . .
H H25 0.1283 0.3069 0.2678 0.036 Uiso calc R 1.0 . .
C C26 0.1783(3) 0.2182(3) 0.23925(9) 0.0252(9) Uani d . 1.0 . .
C C27 0.1138(3) 0.2428(3) 0.21157(9) 0.0311(10) Uani d . 1.0 . .
H H27 0.1338 0.2149 0.1928 0.037 Uiso calc R 1.0 . .
C C28 0.1076(3) 0.3450(3) 0.20598(10) 0.0401(11) Uani d . 1.0 . .
H H28A 0.0656 0.3573 0.1879 0.06 Uiso calc R 1.0 . .
H H28B 0.1633 0.3684 0.2022 0.06 Uiso calc R 1.0 . .
H H28C 0.09 0.3749 0.2242 0.06 Uiso calc R 1.0 . .
C C29 0.0258(3) 0.2040(3) 0.21438(11) 0.0380(11) Uani d . 1.0 . .
H H29A -0.0137 0.2211 0.1961 0.057 Uiso calc R 1.0 . .
H H29B 0.0051 0.2282 0.233 0.057 Uiso calc R 1.0 . .
H H29C 0.0293 0.1378 0.2158 0.057 Uiso calc R 1.0 . .
C C30 0.3828(3) -0.0854(2) 0.09695(8) 0.0183(8) Uani d . 1.0 . .
C C31 0.3379(3) -0.1678(2) 0.09167(8) 0.0214(9) Uani d . 1.0 . .
C C32 0.2420(3) -0.1719(2) 0.08987(9) 0.0224(9) Uani d . 1.0 . .
H H32 0.2245 -0.1325 0.1067 0.027 Uiso calc R 1.0 . .
C C33 0.2075(3) -0.2679(3) 0.09440(11) 0.0366(11) Uani d . 1.0 . .
H H33A 0.1453 -0.2658 0.0931 0.055 Uiso calc R 1.0 . .
H H33B 0.2314 -0.291 0.1148 0.055 Uiso calc R 1.0 . .
H H33C 0.224 -0.3081 0.0782 0.055 Uiso calc R 1.0 . .
C C34 0.2000(3) -0.1350(3) 0.05891(10) 0.0346(11) Uani d . 1.0 . .
H H34A 0.138 -0.138 0.0582 0.052 Uiso calc R 1.0 . .
H H34B 0.2177 -0.1714 0.042 0.052 Uiso calc R 1.0 . .
H H34C 0.2174 -0.0719 0.0566 0.052 Uiso calc R 1.0 . .
C C35 0.3847(3) -0.2464(2) 0.08817(9) 0.0233(9) Uani d . 1.0 . .
H H35 0.3551 -0.3022 0.0845 0.028 Uiso calc R 1.0 . .
C C36 0.4718(3) -0.2465(2) 0.08986(9) 0.0231(9) Uani d . 1.0 . .
C C37 0.5205(3) -0.3363(3) 0.08946(10) 0.0283(10) Uani d . 1.0 . .
H H37 0.4769 -0.3857 0.0866 0.034 Uiso calc R 1.0 . .
C C38 0.5731(3) -0.3524(3) 0.12044(10) 0.0339(11) Uani d . 1.0 . .
H H38A 0.5365 -0.3476 0.137 0.051 Uiso calc R 1.0 . .
H H38B 0.6184 -0.3068 0.1237 0.051 Uiso calc R 1.0 . .
H H38C 0.5984 -0.413 0.1207 0.051 Uiso calc R 1.0 . .
C C39 0.5727(3) -0.3434(3) 0.06322(11) 0.0392(12) Uani d . 1.0 . .
H H39A 0.5363 -0.3333 0.0436 0.059 Uiso calc R 1.0 . .
H H39B 0.5983 -0.4038 0.0632 0.059 Uiso calc R 1.0 . .
H H39C 0.6179 -0.2975 0.0657 0.059 Uiso calc R 1.0 . .
C C40 0.5146(3) -0.1645(2) 0.09379(9) 0.0220(9) Uani d . 1.0 . .
H H40 0.5747 -0.1638 0.0942 0.026 Uiso calc R 1.0 . .
C C41 0.4719(3) -0.0827(2) 0.09717(8) 0.0204(8) Uani d . 1.0 . .
C C42 0.5246(3) 0.0030(2) 0.10320(9) 0.0206(8) Uani d . 1.0 . .
H H42 0.4841 0.055 0.1032 0.025 Uiso calc R 1.0 . .
C C43 0.5769(3) -0.0002(3) 0.13511(9) 0.0289(10) Uani d . 1.0 . .
H H43A 0.6102 0.0557 0.1386 0.043 Uiso calc R 1.0 . .
H H43B 0.6155 -0.0524 0.1362 0.043 Uiso calc R 1.0 . .
H H43C 0.5387 -0.0061 0.151 0.043 Uiso calc R 1.0 . .
C C44 0.5811(3) 0.0210(3) 0.07806(10) 0.0289(10) Uani d . 1.0 . .
H H44A 0.6137 0.0768 0.0829 0.043 Uiso calc R 1.0 . .
H H44B 0.5455 0.0277 0.0581 0.043 Uiso calc R 1.0 . .
H H44C 0.6204 -0.0299 0.077 0.043 Uiso calc R 1.0 . .
C C45 0.4280(2) 0.2161(2) 0.05301(8) 0.0146(7) Uani d . 1.0 . .
C C46 0.4999(2) 0.2648(2) 0.06680(8) 0.0172(8) Uani d . 1.0 . .
C C47 0.5019(3) 0.3129(2) 0.09768(9) 0.0220(9) Uani d . 1.0 . .
H H47 0.4437 0.3077 0.1042 0.026 Uiso calc R 1.0 . .
C C48 0.5640(3) 0.2676(3) 0.12270(9) 0.0299(10) Uani d . 1.0 . .
H H48A 0.5635 0.2999 0.1423 0.045 Uiso calc R 1.0 . .
H H48B 0.6215 0.2692 0.1166 0.045 Uiso calc R 1.0 . .
H H48C 0.5468 0.2044 0.1252 0.045 Uiso calc R 1.0 . .
C C49 0.5220(3) 0.4137(3) 0.09565(10) 0.0341(11) Uani d . 1.0 . .
H H49A 0.5218 0.4417 0.1161 0.051 Uiso calc R 1.0 . .
H H49B 0.4788 0.4429 0.0808 0.051 Uiso calc R 1.0 . .
H H49C 0.5782 0.4214 0.0888 0.051 Uiso calc R 1.0 . .
C C50 0.5724(3) 0.2686(2) 0.05152(9) 0.0208(8) Uani d . 1.0 . .
H H50 0.6209 0.301 0.0608 0.025 Uiso calc R 1.0 . .
C C51 0.5756(2) 0.2260(2) 0.02296(9) 0.0191(8) Uani d . 1.0 . .
C C52 0.6556(3) 0.2304(2) 0.00724(9) 0.0222(9) Uani d . 1.0 . .
H H52 0.6476 0.1884 -0.0109 0.027 Uiso calc R 1.0 . .
C C53 0.6695(3) 0.3254(3) -0.00510(10) 0.0326(11) Uani d . 1.0 . .
H H53A 0.7214 0.3261 -0.0152 0.049 Uiso calc R 1.0 . .
H H53B 0.6753 0.3688 0.0121 0.049 Uiso calc R 1.0 . .
H H53C 0.6206 0.3425 -0.0201 0.049 Uiso calc R 1.0 . .
C C54 0.7338(3) 0.1988(3) 0.02846(10) 0.0290(10) Uani d . 1.0 . .
H H54A 0.7839 0.2023 0.0174 0.044 Uiso calc R 1.0 . .
H H54B 0.7255 0.1359 0.0348 0.044 Uiso calc R 1.0 . .
H H54C 0.7423 0.2376 0.0469 0.044 Uiso calc R 1.0 . .
C C55 0.5038(3) 0.1802(2) 0.00991(9) 0.0196(8) Uani d . 1.0 . .
H H55 0.5046 0.1521 -0.0097 0.024 Uiso calc R 1.0 . .
C C56 0.4305(2) 0.1734(2) 0.02425(8) 0.0177(8) Uani d . 1.0 . .
C C57 0.3563(2) 0.1180(2) 0.00852(8) 0.0181(8) Uani d . 1.0 . .
H H57 0.3088 0.124 0.0215 0.022 Uiso calc R 1.0 . .
C C58 0.3779(3) 0.0173(2) 0.00749(9) 0.0253(9) Uani d . 1.0 . .
H H58A 0.3286 -0.0161 -0.0027 0.038 Uiso calc R 1.0 . .
H H58B 0.3926 -0.0055 0.0287 0.038 Uiso calc R 1.0 . .
H H58C 0.4264 0.0088 -0.0041 0.038 Uiso calc R 1.0 . .
C C59 0.3231(3) 0.1553(3) -0.02373(9) 0.0265(9) Uani d . 1.0 . .
H H59A 0.2752 0.1182 -0.033 0.04 Uiso calc R 1.0 . .
H H59B 0.3689 0.1534 -0.0369 0.04 Uiso calc R 1.0 . .
H H59C 0.3042 0.218 -0.0218 0.04 Uiso calc R 1.0 . .
C C60 0.2131(2) 0.2556(2) 0.03751(8) 0.0162(8) Uani d . 1.0 . .
C C61 0.1416(2) 0.2064(2) 0.02433(8) 0.0190(8) Uani d . 1.0 . .
C C62 0.1232(3) 0.1092(2) 0.03353(9) 0.0229(9) Uani d . 1.0 . .
H H62 0.1728 0.0886 0.0484 0.027 Uiso calc R 1.0 . .
C C63 0.0441(3) 0.1046(3) 0.05058(10) 0.0326(10) Uani d . 1.0 . .
H H63A 0.034 0.0416 0.0563 0.049 Uiso calc R 1.0 . .
H H63B -0.0055 0.1273 0.037 0.049 Uiso calc R 1.0 . .
H H63C 0.0532 0.1419 0.0693 0.049 Uiso calc R 1.0 . .
C C64 0.1156(3) 0.0446(3) 0.00595(10) 0.0280(10) Uani d . 1.0 . .
H H64A 0.104 -0.0168 0.0129 0.042 Uiso calc R 1.0 . .
H H64B 0.169 0.0447 -0.0033 0.042 Uiso calc R 1.0 . .
H H64C 0.0688 0.0643 -0.0095 0.042 Uiso calc R 1.0 . .
C C65 0.0842(3) 0.2473(3) 0.00165(9) 0.0249(9) Uani d . 1.0 . .
H H65 0.036 0.2138 -0.0072 0.03 Uiso calc R 1.0 . .
C C66 0.0951(3) 0.3359(3) -0.00852(9) 0.0253(9) Uani d . 1.0 . .
C C67 0.0304(3) 0.3796(3) -0.03284(11) 0.0396(12) Uani d . 1.0 . .
H H67 0.0509 0.4422 -0.0366 0.048 Uiso calc R 1.0 . .
C C68 -0.0554(3) 0.3881(3) -0.02143(14) 0.0555(16) Uani d . 1.0 . .
H H68A -0.0957 0.4167 -0.0375 0.083 Uiso calc R 1.0 . .
H H68B -0.05 0.4254 -0.0027 0.083 Uiso calc R 1.0 . .
H H68C -0.0763 0.3277 -0.0167 0.083 Uiso calc R 1.0 . .
C C69 0.0231(4) 0.3288(3) -0.06347(12) 0.0553(16) Uani d . 1.0 . .
H H69A -0.0188 0.359 -0.0786 0.083 Uiso calc R 1.0 . .
H H69B 0.0049 0.2663 -0.0604 0.083 Uiso calc R 1.0 . .
H H69C 0.0786 0.3284 -0.0712 0.083 Uiso calc R 1.0 . .
C C70 0.1654(3) 0.3833(2) 0.00517(9) 0.0241(9) Uani d . 1.0 . .
H H70 0.1735 0.4439 -0.0012 0.029 Uiso calc R 1.0 . .
C C71 0.2249(2) 0.3453(2) 0.02795(9) 0.0194(8) Uani d . 1.0 . .
C C72 0.3003(2) 0.4033(2) 0.04127(9) 0.0197(8) Uani d . 1.0 . .
H H72 0.3345 0.3666 0.0577 0.024 Uiso calc R 1.0 . .
C C73 0.3583(3) 0.4251(3) 0.01647(9) 0.0265(9) Uani d . 1.0 . .
H H73A 0.4064 0.4621 0.0256 0.04 Uiso calc R 1.0 . .
H H73B 0.3259 0.4586 -0.0006 0.04 Uiso calc R 1.0 . .
H H73C 0.3797 0.3685 0.0085 0.04 Uiso calc R 1.0 . .
C C74 0.2727(3) 0.4895(2) 0.05669(10) 0.0262(9) Uani d . 1.0 . .
H H74A 0.3232 0.5244 0.065 0.039 Uiso calc R 1.0 . .
H H74B 0.2402 0.4733 0.0736 0.039 Uiso calc R 1.0 . .
H H74C 0.237 0.5262 0.0414 0.039 Uiso calc R 1.0 . .
C C75 0.2061(2) 0.3933(2) 0.13650(9) 0.0195(8) Uani d . 1.0 . .
C C76 0.1218(2) 0.4088(2) 0.12366(9) 0.0191(8) Uani d . 1.0 . .
C C77 0.0702(3) 0.3415(3) 0.10240(9) 0.0225(9) Uani d . 1.0 . .
H H77 0.1109 0.2949 0.0964 0.027 Uiso calc R 1.0 . .
C C78 0.0052(3) 0.2919(3) 0.11971(10) 0.0286(10) Uani d . 1.0 . .
H H78A -0.027 0.2486 0.1057 0.043 Uiso calc R 1.0 . .
H H78B -0.034 0.336 0.127 0.043 Uiso calc R 1.0 . .
H H78C 0.0352 0.2593 0.1375 0.043 Uiso calc R 1.0 . .
C C79 0.0268(3) 0.3839(3) 0.07260(9) 0.0286(10) Uani d . 1.0 . .
H H79A -0.0048 0.3372 0.0599 0.043 Uiso calc R 1.0 . .
H H79B 0.0699 0.4106 0.061 0.043 Uiso calc R 1.0 . .
H H79C -0.0126 0.4313 0.0777 0.043 Uiso calc R 1.0 . .
C C80 0.0834(3) 0.4902(3) 0.13085(9) 0.0257(9) Uani d . 1.0 . .
H H80 0.0262 0.5015 0.1222 0.031 Uiso calc R 1.0 . .
C C81 0.1256(3) 0.5548(3) 0.15019(9) 0.0254(9) Uani d . 1.0 . .
C C82 0.2101(3) 0.5400(3) 0.16107(9) 0.0257(9) Uani d . 1.0 . .
H H82 0.2407 0.5851 0.1735 0.031 Uiso calc R 1.0 . .
C C83 0.2520(3) 0.4602(2) 0.15426(9) 0.0218(8) Uani d . 1.0 . .
C C84 0.3449(3) 0.4485(3) 0.16697(10) 0.0277(10) Uani d . 1.0 . .
H H84 0.3668 0.3972 0.1552 0.033 Uiso calc R 1.0 . .
C C85 0.3982(3) 0.5311(3) 0.16102(11) 0.0370(11) Uani d . 1.0 . .
H H85A 0.4577 0.5203 0.1695 0.055 Uiso calc R 1.0 . .
H H85B 0.3767 0.5843 0.1711 0.055 Uiso calc R 1.0 . .
H H85C 0.3945 0.5418 0.1387 0.055 Uiso calc R 1.0 . .
C C86 0.3577(3) 0.4209(3) 0.20093(11) 0.0448(13) Uani d . 1.0 . .
H H86A 0.4187 0.4141 0.2079 0.067 Uiso calc R 1.0 . .
H H86B 0.3287 0.3632 0.2034 0.067 Uiso calc R 1.0 . .
H H86C 0.3339 0.4677 0.2133 0.067 Uiso calc R 1.0 . .
C C87 0.0763(3) 0.6379(3) 0.15994(11) 0.0364(11) Uani d . 1.0 . .
H H87 0.0365 0.6582 0.1415 0.044 Uiso calc R 1.0 . .
C C88 0.1315(4) 0.7177(3) 0.17125(13) 0.0551(15) Uani d . 1.0 . .
H H88A 0.0954 0.7675 0.1768 0.083 Uiso calc R 1.0 . .
H H88B 0.1642 0.7376 0.1548 0.083 Uiso calc R 1.0 . .
H H88C 0.1707 0.6997 0.1895 0.083 Uiso calc R 1.0 . .
C C89 0.0230(4) 0.6067(4) 0.18464(13) 0.0553(15) Uani d . 1.0 . .
H H89A -0.0129 0.5556 0.1767 0.083 Uiso calc R 1.0 . .
H H89B -0.0131 0.6568 0.19 0.083 Uiso calc R 1.0 . .
H H89C 0.0607 0.5876 0.2031 0.083 Uiso calc R 1.0 . .
C C854 -0.0515(17) 0.0135(17) 0.1347(5) 0.034(4) Uani d P 0.607(12) A 1
H H854 -0.0324 0.0512 0.1519 0.041 Uiso calc PR 0.607(12) A 1
C C856 -0.1818(11) 0.1128(9) 0.1221(4) 0.055(4) Uani d P 0.607(12) A 1
H H85D -0.1564 0.1423 0.1412 0.083 Uiso calc PR 0.607(12) A 1
H H85E -0.2392 0.0917 0.1246 0.083 Uiso calc PR 0.607(12) A 1
H H85F -0.185 0.1562 0.1049 0.083 Uiso calc PR 0.607(12) A 1
C C853 -0.1284(6) 0.0344(6) 0.1153(2) 0.049(3) Uani d P 0.607(12) A 1
C C852 -0.1489(8) -0.0197(10) 0.0893(3) 0.041(3) Uani d P 0.607(12) A 1
H H852 -0.1973 -0.0047 0.075 0.049 Uiso calc PR 0.607(12) A 1
C C851 -0.1006(7) -0.0951(9) 0.0836(2) 0.050(3) Uani d P 0.607(12) A 1
H H851 -0.1179 -0.1331 0.0664 0.06 Uiso calc PR 0.607(12) A 1
C C850 -0.0277(7) -0.1144(6) 0.1032(2) 0.049(3) Uani d P 0.607(12) A 1
H H850 0.0071 -0.1645 0.0993 0.059 Uiso calc PR 0.607(12) A 1
C C855 -0.0062(8) -0.0598(7) 0.1285(3) 0.045(3) Uani d P 0.607(12) A 1
H H855 0.0432 -0.0746 0.1423 0.055 Uiso calc PR 0.607(12) A 1
C C801 -0.0537(9) -0.0378(9) 0.1169(3) 0.025(3) Uani d PD 0.393(12) A 2
C C805 -0.1244(9) 0.0896(8) 0.1366(3) 0.033(4) Uani d P 0.393(12) A 2
H H805 -0.1271 0.1357 0.1517 0.04 Uiso calc PR 0.393(12) A 2
C C800 0.0197(10) -0.1055(10) 0.1199(3) 0.036(4) Uani d P 0.393(12) A 2
H H80A 0.058 -0.0932 0.139 0.054 Uiso calc PR 0.393(12) A 2
H H80B 0.0512 -0.0997 0.102 0.054 Uiso calc PR 0.393(12) A 2
H H80C -0.0029 -0.1672 0.1207 0.054 Uiso calc PR 0.393(12) A 2
C C803 -0.1789(11) 0.0192(10) 0.0888(4) 0.037(4) Uani d P 0.393(12) A 2
H H803 -0.2207 0.0165 0.0711 0.045 Uiso calc PR 0.393(12) A 2
C C802 -0.1133(11) -0.0420(12) 0.0922(5) 0.027(4) Uani d P 0.393(12) A 2
H H802 -0.1101 -0.0877 0.077 0.033 Uiso calc PR 0.393(12) A 2
C C804 -0.1838(14) 0.0838(11) 0.1107(5) 0.040(5) Uani d P 0.393(12) A 2
H H804 -0.2294 0.1261 0.1081 0.048 Uiso calc PR 0.393(12) A 2
C C808 -0.062(4) 0.026(3) 0.1395(11) 0.045(9) Uani d PD 0.393(12) A 2
H H808 -0.022 0.0263 0.1578 0.053 Uiso calc PR 0.393(12) A 2
C C97 0.7930(4) 0.3632(4) 0.15732(13) 0.0631(16) Uani d . 1.0 . .
H H97A 0.7935 0.3999 0.1761 0.095 Uiso calc R 1.0 . .
H H97B 0.8447 0.326 0.1588 0.095 Uiso calc R 1.0 . .
H H97C 0.7428 0.3237 0.1551 0.095 Uiso calc R 1.0 . .
C C98 0.7899(3) 0.4240(4) 0.12984(12) 0.0459(13) Uani d . 1.0 . .
C C99 0.7916(4) 0.5168(4) 0.13304(13) 0.0592(16) Uani d . 1.0 . .
H H99 0.7936 0.5425 0.1531 0.071 Uiso calc R 1.0 . .
C C100 0.7903(4) 0.5733(5) 0.10784(15) 0.0673(18) Uani d . 1.0 . .
H H100 0.7913 0.6372 0.1106 0.081 Uiso calc R 1.0 . .
C C101 0.7874(3) 0.5362(5) 0.07835(14) 0.0588(16) Uani d . 1.0 . .
H H101 0.7859 0.5747 0.0608 0.071 Uiso calc R 1.0 . .
C C102 0.7867(3) 0.4450(4) 0.07474(14) 0.0546(15) Uani d . 1.0 . .
H H102 0.785 0.4194 0.0546 0.065 Uiso calc R 1.0 . .
C C400 0.2710(17) -0.3154(8) 0.2735(3) 0.037(3) Uani d PDU 0.586(7) B 1
H H400 0.2276 -0.3089 0.2882 0.044 Uiso calc PR 0.586(7) B 1
C C402 0.3552(5) -0.3281(6) 0.2908(2) 0.0332(9) Uani d PU 0.586(7) B 1
H H40A 0.368 -0.2773 0.3052 0.05 Uiso calc PR 0.586(7) B 1
H H40B 0.3979 -0.3306 0.2764 0.05 Uiso calc PR 0.586(7) B 1
H H40C 0.3563 -0.3849 0.3025 0.05 Uiso calc PR 0.586(7) B 1
C C401 0.2508(7) -0.3988(6) 0.2530(2) 0.0583(14) Uani d PDU 0.586(7) B 1
H H40D 0.195 -0.3911 0.2406 0.087 Uiso calc PR 0.586(7) B 1
H H40E 0.2498 -0.4529 0.266 0.087 Uiso calc PR 0.586(7) B 1
H H40F 0.2946 -0.4059 0.2391 0.087 Uiso calc PR 0.586(7) B 1
C C500 0.1961(10) -0.3644(9) 0.2725(3) 0.0588(14) Uani d PU 0.414(7) B 2
H H50A 0.206 -0.4256 0.281 0.088 Uiso calc PR 0.414(7) B 2
H H50B 0.155 -0.3673 0.2537 0.088 Uiso calc PR 0.414(7) B 2
H H50C 0.1734 -0.3258 0.2879 0.088 Uiso calc PR 0.414(7) B 2
C C501 0.274(3) -0.3277(12) 0.2653(5) 0.037(3) Uani d PDU 0.414(7) B 2
H H501 0.3031 -0.3703 0.2522 0.044 Uiso calc PR 0.414(7) B 2
C C502 0.3303(9) -0.3106(9) 0.2986(3) 0.0401(11) Uani d PU 0.414(7) B 2
H H50D 0.3868 -0.2881 0.2954 0.06 Uiso calc PR 0.414(7) B 2
H H50E 0.3363 -0.3677 0.3102 0.06 Uiso calc PR 0.414(7) B 2
H H50F 0.3018 -0.2658 0.3104 0.06 Uiso calc PR 0.414(7) B 2
C C103 0.7883(3) 0.3889(4) 0.10030(12) 0.0472(13) Uani d . 1.0 . .
H H103 0.7884 0.3251 0.0975 0.057 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 Sn2 . 2.8255(4) ?
Sn1 Sn4 . 2.8560(4) ?
Sn1 Sn5 . 2.8890(4) ?
Sn2 C75 . 2.171(4) ?
Sn2 Sn6 . 2.7992(4) ?
Sn2 Sn3 . 2.8799(4) ?
Sn3 Sn5 . 2.8316(4) ?
Sn3 Sn4 . 2.8487(4) ?
Sn4 C15 . 2.182(4) ?
Sn4 C1 . 2.193(4) ?
Sn5 C30 . 2.185(4) ?
Sn5 Sn6 . 2.8299(3) ?
Sn6 C45 . 2.182(4) ?
Sn6 C60 . 2.190(3) ?
C1 C2 . 1.410(5) ?
C1 C8 . 1.411(5) ?
C2 C3 . 1.399(5) ?
C2 C12 . 1.519(6) ?
C3 C4 . 1.392(6) ?
C3 H3 . 0.95 ?
C4 C7 . 1.380(6) ?
C4 C501 . 1.522(18) ?
C4 C400 . 1.551(15) ?
C7 C8 . 1.394(5) ?
C7 H7 . 0.95 ?
C8 C9 . 1.520(6) ?
C9 C10 . 1.525(6) ?
C9 C11 . 1.536(6) ?
C9 H9 . 1.0 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C13 . 1.521(6) ?
C12 C14 . 1.523(5) ?
C12 H12 . 1.0 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 C16 . 1.404(5) ?
C15 C26 . 1.415(5) ?
C16 C20 . 1.393(5) ?
C16 C17 . 1.519(5) ?
C17 C19 . 1.523(6) ?
C17 C18 . 1.538(5) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C21 . 1.378(6) ?
C20 H20 . 0.95 ?
C21 C25 . 1.393(6) ?
C21 C22 . 1.526(6) ?
C22 C23 . 1.492(7) ?
C22 C24 . 1.523(7) ?
C22 H22 . 1.0 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C26 . 1.399(5) ?
C25 H25 . 0.95 ?
C26 C27 . 1.521(6) ?
C27 C29 . 1.526(6) ?
C27 C28 . 1.529(6) ?
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 C41 . 1.411(5) ?
C30 C31 . 1.411(5) ?
C31 C35 . 1.396(5) ?
C31 C32 . 1.512(6) ?
C32 C34 . 1.525(6) ?
C32 C33 . 1.539(5) ?
C32 H32 . 1.0 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 C36 . 1.370(6) ?
C35 H35 . 0.95 ?
C36 C40 . 1.386(5) ?
C36 C37 . 1.535(5) ?
C37 C39 . 1.496(6) ?
C37 C38 . 1.511(6) ?
C37 H37 . 1.0 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 C41 . 1.399(5) ?
C40 H40 . 0.95 ?
C41 C42 . 1.518(5) ?
C42 C44 . 1.521(5) ?
C42 C43 . 1.525(5) ?
C42 H42 . 1.0 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 C56 . 1.406(5) ?
C45 C46 . 1.414(5) ?
C46 C50 . 1.398(5) ?
C46 C47 . 1.517(5) ?
C47 C49 . 1.526(5) ?
C47 C48 . 1.526(6) ?
C47 H47 . 1.0 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 C51 . 1.399(5) ?
C50 H50 . 0.95 ?
C51 C55 . 1.381(5) ?
C51 C52 . 1.515(5) ?
C52 C54 . 1.521(6) ?
C52 C53 . 1.527(5) ?
C52 H52 . 1.0 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?
C55 C56 . 1.389(5) ?
C55 H55 . 0.95 ?
C56 C57 . 1.521(5) ?
C57 C58 . 1.527(5) ?
C57 C59 . 1.536(5) ?
C57 H57 . 1.0 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
C60 C61 . 1.404(5) ?
C60 C71 . 1.407(5) ?
C61 C65 . 1.391(5) ?
C61 C62 . 1.526(5) ?
C62 C64 . 1.526(5) ?
C62 C63 . 1.536(6) ?
C62 H62 . 1.0 ?
C63 H63A . 0.98 ?
C63 H63B . 0.98 ?
C63 H63C . 0.98 ?
C64 H64A . 0.98 ?
C64 H64B . 0.98 ?
C64 H64C . 0.98 ?
C65 C66 . 1.398(5) ?
C65 H65 . 0.95 ?
C66 C70 . 1.383(5) ?
C66 C67 . 1.520(6) ?
C67 C68 . 1.509(7) ?
C67 C69 . 1.520(7) ?
C67 H67 . 1.0 ?
C68 H68A . 0.98 ?
C68 H68B . 0.98 ?
C68 H68C . 0.98 ?
C69 H69A . 0.98 ?
C69 H69B . 0.98 ?
C69 H69C . 0.98 ?
C70 C71 . 1.396(5) ?
C70 H70 . 0.95 ?
C71 C72 . 1.522(5) ?
C72 C74 . 1.527(5) ?
C72 C73 . 1.537(5) ?
C72 H72 . 1.0 ?
C73 H73A . 0.98 ?
C73 H73B . 0.98 ?
C73 H73C . 0.98 ?
C74 H74A . 0.98 ?
C74 H74B . 0.98 ?
C74 H74C . 0.98 ?
C75 C76 . 1.399(5) ?
C75 C83 . 1.399(5) ?
C76 C80 . 1.399(5) ?
C76 C77 . 1.522(5) ?
C77 C79 . 1.523(5) ?
C77 C78 . 1.536(5) ?
C77 H77 . 1.0 ?
C78 H78A . 0.98 ?
C78 H78B . 0.98 ?
C78 H78C . 0.98 ?
C79 H79A . 0.98 ?
C79 H79B . 0.98 ?
C79 H79C . 0.98 ?
C80 C81 . 1.387(6) ?
C80 H80 . 0.95 ?
C81 C82 . 1.378(6) ?
C81 C87 . 1.541(5) ?
C82 C83 . 1.402(5) ?
C82 H82 . 0.95 ?
C83 C84 . 1.513(6) ?
C84 C86 . 1.521(6) ?
C84 C85 . 1.522(6) ?
C84 H84 . 1.0 ?
C85 H85A . 0.98 ?
C85 H85B . 0.98 ?
C85 H85C . 0.98 ?
C86 H86A . 0.98 ?
C86 H86B . 0.98 ?
C86 H86C . 0.98 ?
C87 C88 . 1.511(7) ?
C87 C89 . 1.519(7) ?
C87 H87 . 1.0 ?
C88 H88A . 0.98 ?
C88 H88B . 0.98 ?
C88 H88C . 0.98 ?
C89 H89A . 0.98 ?
C89 H89B . 0.98 ?
C89 H89C . 0.98 ?
C854 C855 . 1.34(3) ?
C854 C853 . 1.43(3) ?
C854 H854 . 0.95 ?
C856 C853 . 1.485(16) ?
C856 H85D . 0.98 ?
C856 H85E . 0.98 ?
C856 H85F . 0.98 ?
C853 C852 . 1.388(16) ?
C852 C851 . 1.389(15) ?
C852 H852 . 0.95 ?
C851 C850 . 1.376(15) ?
C851 H851 . 0.95 ?
C850 C855 . 1.369(15) ?
C850 H850 . 0.95 ?
C855 H855 . 0.95 ?
C801 C808 . 1.383(19) ?
C801 C802 . 1.34(2) ?
C801 C800 . 1.53(2) ?
C805 C804 . 1.38(3) ?
C805 C808 . 1.35(5) ?
C805 H805 . 0.95 ?
C800 H80A . 0.98 ?
C800 H80B . 0.98 ?
C800 H80C . 0.98 ?
C803 C804 . 1.36(2) ?
C803 C802 . 1.370(19) ?
C803 H803 . 0.95 ?
C802 H802 . 0.95 ?
C804 H804 . 0.95 ?
C808 H808 . 0.95 ?
C97 C98 . 1.490(8) ?
C97 H97A . 0.98 ?
C97 H97B . 0.98 ?
C97 H97C . 0.98 ?
C98 C99 . 1.377(8) ?
C98 C103 . 1.383(7) ?
C99 C100 . 1.375(8) ?
C99 H99 . 0.95 ?
C100 C101 . 1.390(8) ?
C100 H100 . 0.95 ?
C101 C102 . 1.355(8) ?
C101 H101 . 0.95 ?
C102 C103 . 1.383(8) ?
C102 H102 . 0.95 ?
C400 C402 . 1.46(2) ?
C400 C401 . 1.531(12) ?
C400 H400 . 1.0 ?
C402 H40A . 0.98 ?
C402 H40B . 0.98 ?
C402 H40C . 0.98 ?
C401 H40D . 0.98 ?
C401 H40E . 0.98 ?
C401 H40F . 0.98 ?
C500 C501 . 1.42(4) ?
C500 H50A . 0.98 ?
C500 H50B . 0.98 ?
C500 H50C . 0.98 ?
C501 C502 . 1.62(3) ?
C501 H501 . 1.0 ?
C502 H50D . 0.98 ?
C502 H50E . 0.98 ?
C502 H50F . 0.98 ?
C103 H103 . 0.95 ?

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
Sn2 Sn1 Sn4 . . 93.721(11) ?
Sn2 Sn1 Sn5 . . 77.390(10) ?
Sn4 Sn1 Sn5 . . 93.380(10) ?
C75 Sn2 Sn6 . . 123.93(10) ?
C75 Sn2 Sn1 . . 140.07(10) ?
Sn6 Sn2 Sn1 . . 91.052(10) ?
C75 Sn2 Sn3 . . 121.14(10) ?
Sn6 Sn2 Sn3 . . 89.477(10) ?
Sn1 Sn2 Sn3 . . 72.413(9) ?
Sn5 Sn3 Sn4 . . 94.775(11) ?
Sn5 Sn3 Sn2 . . 77.440(10) ?
Sn4 Sn3 Sn2 . . 92.720(10) ?
C15 Sn4 C1 . . 103.51(13) ?
C15 Sn4 Sn3 . . 125.95(10) ?
C1 Sn4 Sn3 . . 117.62(9) ?
C15 Sn4 Sn1 . . 111.33(10) ?
C1 Sn4 Sn1 . . 125.25(10) ?
Sn3 Sn4 Sn1 . . 72.429(10) ?
C30 Sn5 Sn6 . . 126.08(9) ?
C30 Sn5 Sn3 . . 140.00(10) ?
Sn6 Sn5 Sn3 . . 89.842(10) ?
C30 Sn5 Sn1 . . 119.50(10) ?
Sn6 Sn5 Sn1 . . 89.140(10) ?
Sn3 Sn5 Sn1 . . 72.190(9) ?
C45 Sn6 C60 . . 103.52(14) ?
C45 Sn6 Sn2 . . 130.45(9) ?
C60 Sn6 Sn2 . . 106.51(9) ?
C45 Sn6 Sn5 . . 108.19(9) ?
C60 Sn6 Sn5 . . 131.85(9) ?
Sn2 Sn6 Sn5 . . 78.796(9) ?
C2 C1 C8 . . 119.1(3) ?
C2 C1 Sn4 . . 123.2(3) ?
C8 C1 Sn4 . . 117.3(3) ?
C3 C2 C1 . . 119.0(4) ?
C3 C2 C12 . . 118.1(4) ?
C1 C2 C12 . . 122.9(3) ?
C4 C3 C2 . . 122.1(4) ?
C4 C3 H3 . . 118.9 ?
C2 C3 H3 . . 118.9 ?
C7 C4 C3 . . 117.9(4) ?
C7 C4 C501 . . 127.0(16) ?
C3 C4 C501 . . 114.4(16) ?
C7 C4 C400 . . 118.3(10) ?
C3 C4 C400 . . 123.7(11) ?
C501 C4 C400 . . 15.3(14) ?
C4 C7 C8 . . 122.3(4) ?
C4 C7 H7 . . 118.8 ?
C8 C7 H7 . . 118.8 ?
C7 C8 C1 . . 119.3(4) ?
C7 C8 C9 . . 118.4(4) ?
C1 C8 C9 . . 122.3(3) ?
C8 C9 C10 . . 111.2(3) ?
C8 C9 C11 . . 112.8(3) ?
C10 C9 C11 . . 110.7(4) ?
C8 C9 H9 . . 107.3 ?
C10 C9 H9 . . 107.3 ?
C11 C9 H9 . . 107.3 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C2 C12 C13 . . 112.7(3) ?
C2 C12 C14 . . 110.8(3) ?
C13 C12 C14 . . 110.7(4) ?
C2 C12 H12 . . 107.4 ?
C13 C12 H12 . . 107.4 ?
C14 C12 H12 . . 107.4 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C12 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C16 C15 C26 . . 119.0(3) ?
C16 C15 Sn4 . . 116.8(3) ?
C26 C15 Sn4 . . 124.2(3) ?
C20 C16 C15 . . 119.9(4) ?
C20 C16 C17 . . 117.4(4) ?
C15 C16 C17 . . 122.6(3) ?
C16 C17 C19 . . 111.3(3) ?
C16 C17 C18 . . 112.4(3) ?
C19 C17 C18 . . 111.8(3) ?
C16 C17 H17 . . 107.0 ?
C19 C17 H17 . . 107.0 ?
C18 C17 H17 . . 107.0 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 C16 . . 122.3(4) ?
C21 C20 H20 . . 118.8 ?
C16 C20 H20 . . 118.8 ?
C20 C21 C25 . . 117.4(4) ?
C20 C21 C22 . . 121.1(4) ?
C25 C21 C22 . . 121.5(4) ?
C23 C22 C24 . . 111.7(4) ?
C23 C22 C21 . . 111.7(4) ?
C24 C22 C21 . . 111.5(4) ?
C23 C22 H22 . . 107.2 ?
C24 C22 H22 . . 107.2 ?
C21 C22 H22 . . 107.2 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C21 C25 C26 . . 122.7(4) ?
C21 C25 H25 . . 118.6 ?
C26 C25 H25 . . 118.6 ?
C25 C26 C15 . . 118.6(4) ?
C25 C26 C27 . . 117.4(4) ?
C15 C26 C27 . . 123.9(3) ?
C26 C27 C29 . . 112.0(4) ?
C26 C27 C28 . . 112.6(4) ?
C29 C27 C28 . . 110.0(4) ?
C26 C27 H27 . . 107.3 ?
C29 C27 H27 . . 107.3 ?
C28 C27 H27 . . 107.3 ?
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 ?
C41 C30 C31 . . 120.6(3) ?
C41 C30 Sn5 . . 118.1(3) ?
C31 C30 Sn5 . . 121.2(3) ?
C35 C31 C30 . . 118.0(4) ?
C35 C31 C32 . . 120.3(3) ?
C30 C31 C32 . . 121.7(3) ?
C31 C32 C34 . . 110.7(3) ?
C31 C32 C33 . . 113.6(3) ?
C34 C32 C33 . . 108.7(3) ?
C31 C32 H32 . . 107.9 ?
C34 C32 H32 . . 107.9 ?
C33 C32 H32 . . 107.9 ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C32 C34 H34A . . 109.5 ?
C32 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C32 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C36 C35 C31 . . 122.6(4) ?
C36 C35 H35 . . 118.7 ?
C31 C35 H35 . . 118.7 ?
C35 C36 C40 . . 118.6(3) ?
C35 C36 C37 . . 120.2(3) ?
C40 C36 C37 . . 121.1(4) ?
C39 C37 C38 . . 112.0(4) ?
C39 C37 C36 . . 113.3(3) ?
C38 C37 C36 . . 110.3(3) ?
C39 C37 H37 . . 107.0 ?
C38 C37 H37 . . 107.0 ?
C36 C37 H37 . . 107.0 ?
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 ?
C36 C40 C41 . . 122.1(4) ?
C36 C40 H40 . . 119.0 ?
C41 C40 H40 . . 119.0 ?
C40 C41 C30 . . 118.0(3) ?
C40 C41 C42 . . 118.3(4) ?
C30 C41 C42 . . 123.5(3) ?
C41 C42 C44 . . 112.4(3) ?
C41 C42 C43 . . 110.8(3) ?
C44 C42 C43 . . 111.0(3) ?
C41 C42 H42 . . 107.5 ?
C44 C42 H42 . . 107.5 ?
C43 C42 H42 . . 107.5 ?
C42 C43 H43A . . 109.5 ?
C42 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C42 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C42 C44 H44A . . 109.5 ?
C42 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C42 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C56 C45 C46 . . 119.6(3) ?
C56 C45 Sn6 . . 116.1(3) ?
C46 C45 Sn6 . . 124.3(3) ?
C50 C46 C45 . . 118.9(3) ?
C50 C46 C47 . . 118.5(3) ?
C45 C46 C47 . . 122.6(3) ?
C46 C47 C49 . . 112.7(3) ?
C46 C47 C48 . . 111.4(3) ?
C49 C47 C48 . . 110.4(3) ?
C46 C47 H47 . . 107.3 ?
C49 C47 H47 . . 107.3 ?
C48 C47 H47 . . 107.3 ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C47 C49 H49A . . 109.5 ?
C47 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C47 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C46 C50 C51 . . 121.9(4) ?
C46 C50 H50 . . 119.1 ?
C51 C50 H50 . . 119.1 ?
C55 C51 C50 . . 117.7(3) ?
C55 C51 C52 . . 121.8(3) ?
C50 C51 C52 . . 120.5(3) ?
C51 C52 C54 . . 112.1(3) ?
C51 C52 C53 . . 111.3(3) ?
C54 C52 C53 . . 110.7(3) ?
C51 C52 H52 . . 107.5 ?
C54 C52 H52 . . 107.5 ?
C53 C52 H52 . . 107.5 ?
C52 C53 H53A . . 109.5 ?
C52 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C52 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C52 C54 H54A . . 109.5 ?
C52 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C52 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
C51 C55 C56 . . 122.8(3) ?
C51 C55 H55 . . 118.6 ?
C56 C55 H55 . . 118.6 ?
C55 C56 C45 . . 119.1(3) ?
C55 C56 C57 . . 118.6(3) ?
C45 C56 C57 . . 122.3(3) ?
C56 C57 C58 . . 111.9(3) ?
C56 C57 C59 . . 112.0(3) ?
C58 C57 C59 . . 111.9(3) ?
C56 C57 H57 . . 106.9 ?
C58 C57 H57 . . 106.9 ?
C59 C57 H57 . . 106.9 ?
C57 C58 H58A . . 109.5 ?
C57 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C57 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C57 C59 H59A . . 109.5 ?
C57 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C57 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C61 C60 C71 . . 119.7(3) ?
C61 C60 Sn6 . . 124.0(3) ?
C71 C60 Sn6 . . 116.3(3) ?
C65 C61 C60 . . 119.1(3) ?
C65 C61 C62 . . 117.7(3) ?
C60 C61 C62 . . 123.2(3) ?
C64 C62 C61 . . 112.3(3) ?
C64 C62 C63 . . 111.3(3) ?
C61 C62 C63 . . 111.2(3) ?
C64 C62 H62 . . 107.2 ?
C61 C62 H62 . . 107.2 ?
C63 C62 H62 . . 107.2 ?
C62 C63 H63A . . 109.5 ?
C62 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
C62 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
C62 C64 H64A . . 109.5 ?
C62 C64 H64B . . 109.5 ?
H64A C64 H64B . . 109.5 ?
C62 C64 H64C . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
C61 C65 C66 . . 122.3(4) ?
C61 C65 H65 . . 118.8 ?
C66 C65 H65 . . 118.8 ?
C70 C66 C65 . . 117.4(4) ?
C70 C66 C67 . . 121.4(4) ?
C65 C66 C67 . . 121.1(4) ?
C68 C67 C66 . . 111.2(4) ?
C68 C67 C69 . . 111.0(4) ?
C66 C67 C69 . . 111.8(4) ?
C68 C67 H67 . . 107.5 ?
C66 C67 H67 . . 107.5 ?
C69 C67 H67 . . 107.5 ?
C67 C68 H68A . . 109.5 ?
C67 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C67 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C67 C69 H69A . . 109.5 ?
C67 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C67 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
C66 C70 C71 . . 122.5(3) ?
C66 C70 H70 . . 118.7 ?
C71 C70 H70 . . 118.7 ?
C70 C71 C60 . . 119.0(3) ?
C70 C71 C72 . . 118.1(3) ?
C60 C71 C72 . . 122.9(3) ?
C71 C72 C74 . . 112.5(3) ?
C71 C72 C73 . . 111.1(3) ?
C74 C72 C73 . . 111.3(3) ?
C71 C72 H72 . . 107.2 ?
C74 C72 H72 . . 107.2 ?
C73 C72 H72 . . 107.2 ?
C72 C73 H73A . . 109.5 ?
C72 C73 H73B . . 109.5 ?
H73A C73 H73B . . 109.5 ?
C72 C73 H73C . . 109.5 ?
H73A C73 H73C . . 109.5 ?
H73B C73 H73C . . 109.5 ?
C72 C74 H74A . . 109.5 ?
C72 C74 H74B . . 109.5 ?
H74A C74 H74B . . 109.5 ?
C72 C74 H74C . . 109.5 ?
H74A C74 H74C . . 109.5 ?
H74B C74 H74C . . 109.5 ?
C76 C75 C83 . . 120.5(3) ?
C76 C75 Sn2 . . 120.2(3) ?
C83 C75 Sn2 . . 119.3(3) ?
C80 C76 C75 . . 118.1(4) ?
C80 C76 C77 . . 118.7(4) ?
C75 C76 C77 . . 123.2(3) ?
C76 C77 C79 . . 113.5(3) ?
C76 C77 C78 . . 110.7(3) ?
C79 C77 C78 . . 110.8(3) ?
C76 C77 H77 . . 107.1 ?
C79 C77 H77 . . 107.1 ?
C78 C77 H77 . . 107.1 ?
C77 C78 H78A . . 109.5 ?
C77 C78 H78B . . 109.5 ?
H78A C78 H78B . . 109.5 ?
C77 C78 H78C . . 109.5 ?
H78A C78 H78C . . 109.5 ?
H78B C78 H78C . . 109.5 ?
C77 C79 H79A . . 109.5 ?
C77 C79 H79B . . 109.5 ?
H79A C79 H79B . . 109.5 ?
C77 C79 H79C . . 109.5 ?
H79A C79 H79C . . 109.5 ?
H79B C79 H79C . . 109.5 ?
C81 C80 C76 . . 122.4(4) ?
C81 C80 H80 . . 118.8 ?
C76 C80 H80 . . 118.8 ?
C82 C81 C80 . . 118.2(4) ?
C82 C81 C87 . . 122.4(4) ?
C80 C81 C87 . . 119.4(4) ?
C81 C82 C83 . . 121.7(4) ?
C81 C82 H82 . . 119.1 ?
C83 C82 H82 . . 119.1 ?
C75 C83 C82 . . 118.8(4) ?
C75 C83 C84 . . 122.3(3) ?
C82 C83 C84 . . 118.8(3) ?
C83 C84 C86 . . 112.9(4) ?
C83 C84 C85 . . 112.4(3) ?
C86 C84 C85 . . 111.8(4) ?
C83 C84 H84 . . 106.4 ?
C86 C84 H84 . . 106.4 ?
C85 C84 H84 . . 106.4 ?
C84 C85 H85A . . 109.5 ?
C84 C85 H85B . . 109.5 ?
H85A C85 H85B . . 109.5 ?
C84 C85 H85C . . 109.5 ?
H85A C85 H85C . . 109.5 ?
H85B C85 H85C . . 109.5 ?
C84 C86 H86A . . 109.5 ?
C84 C86 H86B . . 109.5 ?
H86A C86 H86B . . 109.5 ?
C84 C86 H86C . . 109.5 ?
H86A C86 H86C . . 109.5 ?
H86B C86 H86C . . 109.5 ?
C88 C87 C89 . . 110.8(4) ?
C88 C87 C81 . . 114.6(4) ?
C89 C87 C81 . . 107.5(4) ?
C88 C87 H87 . . 107.9 ?
C89 C87 H87 . . 107.9 ?
C81 C87 H87 . . 107.9 ?
C87 C88 H88A . . 109.5 ?
C87 C88 H88B . . 109.5 ?
H88A C88 H88B . . 109.5 ?
C87 C88 H88C . . 109.5 ?
H88A C88 H88C . . 109.5 ?
H88B C88 H88C . . 109.5 ?
C87 C89 H89A . . 109.5 ?
C87 C89 H89B . . 109.5 ?
H89A C89 H89B . . 109.5 ?
C87 C89 H89C . . 109.5 ?
H89A C89 H89C . . 109.5 ?
H89B C89 H89C . . 109.5 ?
C855 C854 C853 . . 119.4(15) ?
C855 C854 H854 . . 120.3 ?
C853 C854 H854 . . 120.3 ?
C853 C856 H85D . . 109.5 ?
C853 C856 H85E . . 109.5 ?
H85D C856 H85E . . 109.5 ?
C853 C856 H85F . . 109.5 ?
H85D C856 H85F . . 109.5 ?
H85E C856 H85F . . 109.5 ?
C852 C853 C856 . . 122.0(12) ?
C852 C853 C854 . . 117.0(12) ?
C856 C853 C854 . . 121.0(13) ?
C851 C852 C853 . . 121.8(11) ?
C851 C852 H852 . . 119.1 ?
C853 C852 H852 . . 119.1 ?
C850 C851 C852 . . 119.6(10) ?
C850 C851 H851 . . 120.2 ?
C852 C851 H851 . . 120.2 ?
C855 C850 C851 . . 118.6(12) ?
C855 C850 H850 . . 120.7 ?
C851 C850 H850 . . 120.7 ?
C850 C855 C854 . . 123.4(15) ?
C850 C855 H855 . . 118.3 ?
C854 C855 H855 . . 118.3 ?
C808 C801 C802 . . 119.(3) ?
C808 C801 C800 . . 122.(3) ?
C802 C801 C800 . . 119.3(14) ?
C804 C805 C808 . . 117.(2) ?
C804 C805 H805 . . 121.6 ?
C808 C805 H805 . . 121.6 ?
C801 C800 H80A . . 109.5 ?
C801 C800 H80B . . 109.5 ?
H80A C800 H80B . . 109.5 ?
C801 C800 H80C . . 109.5 ?
H80A C800 H80C . . 109.5 ?
H80B C800 H80C . . 109.5 ?
C804 C803 C802 . . 119.8(19) ?
C804 C803 H803 . . 120.1 ?
C802 C803 H803 . . 120.1 ?
C801 C802 C803 . . 120.3(19) ?
C801 C802 H802 . . 119.9 ?
C803 C802 H802 . . 119.9 ?
C803 C804 C805 . . 121.6(17) ?
C803 C804 H804 . . 119.2 ?
C805 C804 H804 . . 119.2 ?
C801 C808 C805 . . 122.(4) ?
C801 C808 H808 . . 118.8 ?
C805 C808 H808 . . 118.8 ?
C98 C97 H97A . . 109.5 ?
C98 C97 H97B . . 109.5 ?
H97A C97 H97B . . 109.5 ?
C98 C97 H97C . . 109.5 ?
H97A C97 H97C . . 109.5 ?
H97B C97 H97C . . 109.5 ?
C99 C98 C103 . . 117.6(5) ?
C99 C98 C97 . . 121.3(5) ?
C103 C98 C97 . . 121.1(5) ?
C100 C99 C98 . . 121.6(5) ?
C100 C99 H99 . . 119.2 ?
C98 C99 H99 . . 119.2 ?
C99 C100 C101 . . 119.6(6) ?
C99 C100 H100 . . 120.2 ?
C101 C100 H100 . . 120.2 ?
C102 C101 C100 . . 119.8(6) ?
C102 C101 H101 . . 120.1 ?
C100 C101 H101 . . 120.1 ?
C101 C102 C103 . . 120.1(5) ?
C101 C102 H102 . . 120.0 ?
C103 C102 H102 . . 120.0 ?
C402 C400 C401 . . 108.0(13) ?
C402 C400 C4 . . 113.5(15) ?
C401 C400 C4 . . 105.6(9) ?
C402 C400 H400 . . 109.9 ?
C401 C400 H400 . . 109.9 ?
C4 C400 H400 . . 109.9 ?
C400 C402 H40A . . 109.5 ?
C400 C402 H40B . . 109.5 ?
H40A C402 H40B . . 109.5 ?
C400 C402 H40C . . 109.5 ?
H40A C402 H40C . . 109.5 ?
H40B C402 H40C . . 109.5 ?
C400 C401 H40D . . 109.5 ?
C400 C401 H40E . . 109.5 ?
H40D C401 H40E . . 109.5 ?
C400 C401 H40F . . 109.5 ?
H40D C401 H40F . . 109.5 ?
H40E C401 H40F . . 109.5 ?
C501 C500 H50A . . 109.5 ?
C501 C500 H50B . . 109.5 ?
H50A C500 H50B . . 109.5 ?
C501 C500 H50C . . 109.5 ?
H50A C500 H50C . . 109.5 ?
H50B C500 H50C . . 109.5 ?
C500 C501 C4 . . 114.(2) ?
C500 C501 C502 . . 104.7(18) ?
C4 C501 C502 . . 103.3(13) ?
C500 C501 H501 . . 111.4 ?
C4 C501 H501 . . 111.4 ?
C502 C501 H501 . . 111.4 ?
C501 C502 H50D . . 109.5 ?
C501 C502 H50E . . 109.5 ?
H50D C502 H50E . . 109.5 ?
C501 C502 H50F . . 109.5 ?
H50D C502 H50F . . 109.5 ?
H50E C502 H50F . . 109.5 ?
C98 C103 C102 . . 121.4(5) ?
C98 C103 H103 . . 119.3 ?
C102 C103 H103 . . 119.3 ?

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
Sn4 Sn1 Sn2 C75 . . . . 78.60(16) ?
Sn5 Sn1 Sn2 C75 . . . . 171.24(16) ?
Sn4 Sn1 Sn2 Sn6 . . . . -128.318(10) ?
Sn5 Sn1 Sn2 Sn6 . . . . -35.682(9) ?
Sn4 Sn1 Sn2 Sn3 . . . . -39.201(9) ?
Sn5 Sn1 Sn2 Sn3 . . . . 53.436(9) ?
C75 Sn2 Sn3 Sn5 . . . . 166.54(12) ?
Sn6 Sn2 Sn3 Sn5 . . . . 36.255(9) ?
Sn1 Sn2 Sn3 Sn5 . . . . -55.014(9) ?
C75 Sn2 Sn3 Sn4 . . . . -99.17(12) ?
Sn6 Sn2 Sn3 Sn4 . . . . 130.545(11) ?
Sn1 Sn2 Sn3 Sn4 . . . . 39.275(9) ?
Sn5 Sn3 Sn4 C15 . . . . 142.83(12) ?
Sn2 Sn3 Sn4 C15 . . . . 65.22(12) ?
Sn5 Sn3 Sn4 C1 . . . . -82.33(12) ?
Sn2 Sn3 Sn4 C1 . . . . -159.94(12) ?
Sn5 Sn3 Sn4 Sn1 . . . . 38.844(9) ?
Sn2 Sn3 Sn4 Sn1 . . . . -38.771(9) ?
Sn2 Sn1 Sn4 C15 . . . . -82.80(11) ?
Sn5 Sn1 Sn4 C15 . . . . -160.37(11) ?
Sn2 Sn1 Sn4 C1 . . . . 151.53(11) ?
Sn5 Sn1 Sn4 C1 . . . . 73.96(11) ?
Sn2 Sn1 Sn4 Sn3 . . . . 39.710(9) ?
Sn5 Sn1 Sn4 Sn3 . . . . -37.856(9) ?
Sn4 Sn3 Sn5 C30 . . . . 76.57(15) ?
Sn2 Sn3 Sn5 C30 . . . . 168.30(15) ?
Sn4 Sn3 Sn5 Sn6 . . . . -127.528(10) ?
Sn2 Sn3 Sn5 Sn6 . . . . -35.799(9) ?
Sn4 Sn3 Sn5 Sn1 . . . . -38.380(9) ?
Sn2 Sn3 Sn5 Sn1 . . . . 53.349(8) ?
Sn2 Sn1 Sn5 C30 . . . . 167.16(11) ?
Sn4 Sn1 Sn5 C30 . . . . -99.78(11) ?
Sn2 Sn1 Sn5 Sn6 . . . . 35.234(10) ?
Sn4 Sn1 Sn5 Sn6 . . . . 128.295(10) ?
Sn2 Sn1 Sn5 Sn3 . . . . -54.876(9) ?
Sn4 Sn1 Sn5 Sn3 . . . . 38.186(9) ?
C75 Sn2 Sn6 C45 . . . . 91.39(17) ?
Sn1 Sn2 Sn6 C45 . . . . -68.11(11) ?
Sn3 Sn2 Sn6 C45 . . . . -140.51(11) ?
C75 Sn2 Sn6 C60 . . . . -33.58(16) ?
Sn1 Sn2 Sn6 C60 . . . . 166.92(10) ?
Sn3 Sn2 Sn6 C60 . . . . 94.52(10) ?
C75 Sn2 Sn6 Sn5 . . . . -164.17(13) ?
Sn1 Sn2 Sn6 Sn5 . . . . 36.327(10) ?
Sn3 Sn2 Sn6 Sn5 . . . . -36.073(10) ?
C30 Sn5 Sn6 C45 . . . . -33.03(16) ?
Sn3 Sn5 Sn6 C45 . . . . 165.92(10) ?
Sn1 Sn5 Sn6 C45 . . . . 93.73(10) ?
C30 Sn5 Sn6 C60 . . . . 95.63(18) ?
Sn3 Sn5 Sn6 C60 . . . . -65.43(13) ?
Sn1 Sn5 Sn6 C60 . . . . -137.62(13) ?
C30 Sn5 Sn6 Sn2 . . . . -162.16(13) ?
Sn3 Sn5 Sn6 Sn2 . . . . 36.786(10) ?
Sn1 Sn5 Sn6 Sn2 . . . . -35.404(10) ?
C15 Sn4 C1 C2 . . . . -121.9(3) ?
Sn3 Sn4 C1 C2 . . . . 94.3(3) ?
Sn1 Sn4 C1 C2 . . . . 7.0(4) ?
C15 Sn4 C1 C8 . . . . 50.8(3) ?
Sn3 Sn4 C1 C8 . . . . -93.1(3) ?
Sn1 Sn4 C1 C8 . . . . 179.7(2) ?
C8 C1 C2 C3 . . . . -4.2(5) ?
Sn4 C1 C2 C3 . . . . 168.4(3) ?
C8 C1 C2 C12 . . . . 175.8(3) ?
Sn4 C1 C2 C12 . . . . -11.7(5) ?
C1 C2 C3 C4 . . . . 1.2(6) ?
C12 C2 C3 C4 . . . . -178.7(4) ?
C2 C3 C4 C7 . . . . 2.1(6) ?
C2 C3 C4 C501 . . . . 173.4(10) ?
C2 C3 C4 C400 . . . . -172.6(7) ?
C3 C4 C7 C8 . . . . -2.6(6) ?
C501 C4 C7 C8 . . . . -172.6(11) ?
C400 C4 C7 C8 . . . . 172.5(7) ?
C4 C7 C8 C1 . . . . -0.3(6) ?
C4 C7 C8 C9 . . . . 179.1(4) ?
C2 C1 C8 C7 . . . . 3.7(5) ?
Sn4 C1 C8 C7 . . . . -169.3(3) ?
C2 C1 C8 C9 . . . . -175.6(3) ?
Sn4 C1 C8 C9 . . . . 11.4(5) ?
C7 C8 C9 C10 . . . . -64.5(5) ?
C1 C8 C9 C10 . . . . 114.9(4) ?
C7 C8 C9 C11 . . . . 60.6(5) ?
C1 C8 C9 C11 . . . . -120.0(4) ?
C3 C2 C12 C13 . . . . -65.5(5) ?
C1 C2 C12 C13 . . . . 114.6(4) ?
C3 C2 C12 C14 . . . . 59.2(5) ?
C1 C2 C12 C14 . . . . -120.7(4) ?
C1 Sn4 C15 C16 . . . . 54.0(3) ?
Sn3 Sn4 C15 C16 . . . . -166.3(2) ?
Sn1 Sn4 C15 C16 . . . . -83.0(3) ?
C1 Sn4 C15 C26 . . . . -124.8(3) ?
Sn3 Sn4 C15 C26 . . . . 14.9(4) ?
Sn1 Sn4 C15 C26 . . . . 98.2(3) ?
C26 C15 C16 C20 . . . . 1.6(6) ?
Sn4 C15 C16 C20 . . . . -177.3(3) ?
C26 C15 C16 C17 . . . . -176.4(4) ?
Sn4 C15 C16 C17 . . . . 4.7(5) ?
C20 C16 C17 C19 . . . . -64.0(5) ?
C15 C16 C17 C19 . . . . 114.1(4) ?
C20 C16 C17 C18 . . . . 62.2(5) ?
C15 C16 C17 C18 . . . . -119.7(4) ?
C15 C16 C20 C21 . . . . -0.6(6) ?
C17 C16 C20 C21 . . . . 177.6(4) ?
C16 C20 C21 C25 . . . . 0.3(7) ?
C16 C20 C21 C22 . . . . -178.1(4) ?
C20 C21 C22 C23 . . . . -112.9(5) ?
C25 C21 C22 C23 . . . . 68.7(6) ?
C20 C21 C22 C24 . . . . 121.3(5) ?
C25 C21 C22 C24 . . . . -57.1(6) ?
C20 C21 C25 C26 . . . . -1.1(7) ?
C22 C21 C25 C26 . . . . 177.3(4) ?
C21 C25 C26 C15 . . . . 2.2(7) ?
C21 C25 C26 C27 . . . . -176.3(4) ?
C16 C15 C26 C25 . . . . -2.4(6) ?
Sn4 C15 C26 C25 . . . . 176.4(3) ?
C16 C15 C26 C27 . . . . 176.0(4) ?
Sn4 C15 C26 C27 . . . . -5.2(6) ?
C25 C26 C27 C29 . . . . -75.3(5) ?
C15 C26 C27 C29 . . . . 106.3(5) ?
C25 C26 C27 C28 . . . . 49.4(5) ?
C15 C26 C27 C28 . . . . -129.1(4) ?
Sn6 Sn5 C30 C41 . . . . 63.4(3) ?
Sn3 Sn5 C30 C41 . . . . -146.9(2) ?
Sn1 Sn5 C30 C41 . . . . -49.6(3) ?
Sn6 Sn5 C30 C31 . . . . -120.5(3) ?
Sn3 Sn5 C30 C31 . . . . 29.2(4) ?
Sn1 Sn5 C30 C31 . . . . 126.5(3) ?
C41 C30 C31 C35 . . . . 3.0(5) ?
Sn5 C30 C31 C35 . . . . -173.0(3) ?
C41 C30 C31 C32 . . . . -177.2(3) ?
Sn5 C30 C31 C32 . . . . 6.8(5) ?
C35 C31 C32 C34 . . . . -104.4(4) ?
C30 C31 C32 C34 . . . . 75.8(4) ?
C35 C31 C32 C33 . . . . 18.2(5) ?
C30 C31 C32 C33 . . . . -161.6(4) ?
C30 C31 C35 C36 . . . . 0.4(6) ?
C32 C31 C35 C36 . . . . -179.4(3) ?
C31 C35 C36 C40 . . . . -3.0(6) ?
C31 C35 C36 C37 . . . . 173.2(4) ?
C35 C36 C37 C39 . . . . 121.1(4) ?
C40 C36 C37 C39 . . . . -62.9(5) ?
C35 C36 C37 C38 . . . . -112.5(4) ?
C40 C36 C37 C38 . . . . 63.5(5) ?
C35 C36 C40 C41 . . . . 2.3(6) ?
C37 C36 C40 C41 . . . . -173.8(4) ?
C36 C40 C41 C30 . . . . 0.9(6) ?
C36 C40 C41 C42 . . . . 176.5(3) ?
C31 C30 C41 C40 . . . . -3.6(5) ?
Sn5 C30 C41 C40 . . . . 172.5(3) ?
C31 C30 C41 C42 . . . . -179.0(3) ?
Sn5 C30 C41 C42 . . . . -2.9(5) ?
C40 C41 C42 C44 . . . . 57.2(5) ?
C30 C41 C42 C44 . . . . -127.4(4) ?
C40 C41 C42 C43 . . . . -67.6(4) ?
C30 C41 C42 C43 . . . . 107.7(4) ?
C60 Sn6 C45 C56 . . . . -56.6(3) ?
Sn2 Sn6 C45 C56 . . . . 177.31(19) ?
Sn5 Sn6 C45 C56 . . . . 86.7(3) ?
C60 Sn6 C45 C46 . . . . 123.2(3) ?
Sn2 Sn6 C45 C46 . . . . -2.9(3) ?
Sn5 Sn6 C45 C46 . . . . -93.6(3) ?
C56 C45 C46 C50 . . . . -0.5(5) ?
Sn6 C45 C46 C50 . . . . 179.7(3) ?
C56 C45 C46 C47 . . . . 179.7(3) ?
Sn6 C45 C46 C47 . . . . -0.1(5) ?
C50 C46 C47 C49 . . . . 57.1(5) ?
C45 C46 C47 C49 . . . . -123.1(4) ?
C50 C46 C47 C48 . . . . -67.7(4) ?
C45 C46 C47 C48 . . . . 112.1(4) ?
C45 C46 C50 C51 . . . . 0.3(5) ?
C47 C46 C50 C51 . . . . -179.9(3) ?
C46 C50 C51 C55 . . . . 0.6(5) ?
C46 C50 C51 C52 . . . . -179.1(3) ?
C55 C51 C52 C54 . . . . -126.2(4) ?
C50 C51 C52 C54 . . . . 53.5(5) ?
C55 C51 C52 C53 . . . . 109.2(4) ?
C50 C51 C52 C53 . . . . -71.0(5) ?
C50 C51 C55 C56 . . . . -1.3(5) ?
C52 C51 C55 C56 . . . . 178.4(3) ?
C51 C55 C56 C45 . . . . 1.1(5) ?
C51 C55 C56 C57 . . . . -177.5(3) ?
C46 C45 C56 C55 . . . . -0.1(5) ?
Sn6 C45 C56 C55 . . . . 179.6(3) ?
C46 C45 C56 C57 . . . . 178.4(3) ?
Sn6 C45 C56 C57 . . . . -1.8(4) ?
C55 C56 C57 C58 . . . . 66.5(4) ?
C45 C56 C57 C58 . . . . -112.1(4) ?
C55 C56 C57 C59 . . . . -60.1(4) ?
C45 C56 C57 C59 . . . . 121.4(4) ?
C45 Sn6 C60 C61 . . . . 123.3(3) ?
Sn2 Sn6 C60 C61 . . . . -96.6(3) ?
Sn5 Sn6 C60 C61 . . . . -7.0(4) ?
C45 Sn6 C60 C71 . . . . -57.6(3) ?
Sn2 Sn6 C60 C71 . . . . 82.5(3) ?
Sn5 Sn6 C60 C71 . . . . 172.1(2) ?
C71 C60 C61 C65 . . . . 0.9(6) ?
Sn6 C60 C61 C65 . . . . -180.0(3) ?
C71 C60 C61 C62 . . . . -179.4(3) ?
Sn6 C60 C61 C62 . . . . -0.2(5) ?
C65 C61 C62 C64 . . . . 57.2(5) ?
C60 C61 C62 C64 . . . . -122.5(4) ?
C65 C61 C62 C63 . . . . -68.3(4) ?
C60 C61 C62 C63 . . . . 112.0(4) ?
C60 C61 C65 C66 . . . . -0.1(6) ?
C62 C61 C65 C66 . . . . -179.9(4) ?
C61 C65 C66 C70 . . . . -0.8(6) ?
C61 C65 C66 C67 . . . . -178.6(4) ?
C70 C66 C67 C68 . . . . -115.0(5) ?
C65 C66 C67 C68 . . . . 62.8(6) ?
C70 C66 C67 C69 . . . . 120.3(5) ?
C65 C66 C67 C69 . . . . -61.9(6) ?
C65 C66 C70 C71 . . . . 1.0(6) ?
C67 C66 C70 C71 . . . . 178.8(4) ?
C66 C70 C71 C60 . . . . -0.2(6) ?
C66 C70 C71 C72 . . . . 179.6(4) ?
C61 C60 C71 C70 . . . . -0.8(6) ?
Sn6 C60 C71 C70 . . . . -179.9(3) ?
C61 C60 C71 C72 . . . . 179.5(3) ?
Sn6 C60 C71 C72 . . . . 0.3(5) ?
C70 C71 C72 C74 . . . . 60.1(5) ?
C60 C71 C72 C74 . . . . -120.2(4) ?
C70 C71 C72 C73 . . . . -65.4(5) ?
C60 C71 C72 C73 . . . . 114.3(4) ?
Sn6 Sn2 C75 C76 . . . . 69.6(3) ?
Sn1 Sn2 C75 C76 . . . . -143.5(2) ?
Sn3 Sn2 C75 C76 . . . . -43.6(3) ?
Sn6 Sn2 C75 C83 . . . . -112.2(3) ?
Sn1 Sn2 C75 C83 . . . . 34.8(4) ?
Sn3 Sn2 C75 C83 . . . . 134.7(3) ?
C83 C75 C76 C80 . . . . -4.3(5) ?
Sn2 C75 C76 C80 . . . . 173.9(3) ?
C83 C75 C76 C77 . . . . 175.8(3) ?
Sn2 C75 C76 C77 . . . . -6.0(5) ?
C80 C76 C77 C79 . . . . 50.1(5) ?
C75 C76 C77 C79 . . . . -130.0(4) ?
C80 C76 C77 C78 . . . . -75.3(4) ?
C75 C76 C77 C78 . . . . 104.6(4) ?
C75 C76 C80 C81 . . . . -0.3(6) ?
C77 C76 C80 C81 . . . . 179.6(4) ?
C76 C80 C81 C82 . . . . 4.0(6) ?
C76 C80 C81 C87 . . . . -173.3(4) ?
C80 C81 C82 C83 . . . . -3.1(6) ?
C87 C81 C82 C83 . . . . 174.1(4) ?
C76 C75 C83 C82 . . . . 5.2(6) ?
Sn2 C75 C83 C82 . . . . -173.1(3) ?
C76 C75 C83 C84 . . . . -176.3(4) ?
Sn2 C75 C83 C84 . . . . 5.5(5) ?
C81 C82 C83 C75 . . . . -1.4(6) ?
C81 C82 C83 C84 . . . . 180.0(4) ?
C75 C83 C84 C86 . . . . -100.0(5) ?
C82 C83 C84 C86 . . . . 78.6(5) ?
C75 C83 C84 C85 . . . . 132.4(4) ?
C82 C83 C84 C85 . . . . -49.0(5) ?
C82 C81 C87 C88 . . . . 22.9(6) ?
C80 C81 C87 C88 . . . . -159.9(4) ?
C82 C81 C87 C89 . . . . -100.7(5) ?
C80 C81 C87 C89 . . . . 76.4(5) ?
C855 C854 C853 C852 . . . . -5.(3) ?
C855 C854 C853 C856 . . . . 177.7(17) ?
C856 C853 C852 C851 . . . . -177.5(11) ?
C854 C853 C852 C851 . . . . 5.(2) ?
C853 C852 C851 C850 . . . . -3.8(16) ?
C852 C851 C850 C855 . . . . 2.1(14) ?
C851 C850 C855 C854 . . . . -2.(2) ?
C853 C854 C855 C850 . . . . 3.(3) ?
C808 C801 C802 C803 . . . . 3.(4) ?
C800 C801 C802 C803 . . . . -178.8(16) ?
C804 C803 C802 C801 . . . . -1.(3) ?
C802 C803 C804 C805 . . . . 0.(3) ?
C808 C805 C804 C803 . . . . -1.(4) ?
C802 C801 C808 C805 . . . . -5.(6) ?
C800 C801 C808 C805 . . . . 177.(3) ?
C804 C805 C808 C801 . . . . 4.(6) ?
C103 C98 C99 C100 . . . . 1.0(9) ?
C97 C98 C99 C100 . . . . 178.8(6) ?
C98 C99 C100 C101 . . . . -0.1(9) ?
C99 C100 C101 C102 . . . . -0.6(9) ?
C100 C101 C102 C103 . . . . 0.3(9) ?
C7 C4 C400 C402 . . . . -133.7(11) ?
C3 C4 C400 C402 . . . . 41.0(12) ?
C501 C4 C400 C402 . . . . 98.(10) ?
C7 C4 C400 C401 . . . . 108.2(14) ?
C3 C4 C400 C401 . . . . -77.0(17) ?
C501 C4 C400 C401 . . . . -21.(8) ?
C7 C4 C501 C500 . . . . 15.(2) ?
C3 C4 C501 C500 . . . . -155.5(13) ?
C400 C4 C501 C500 . . . . 74.(9) ?
C7 C4 C501 C502 . . . . -98.(2) ?
C3 C4 C501 C502 . . . . 91.4(19) ?
C400 C4 C501 C502 . . . . -39.(7) ?
C99 C98 C103 C102 . . . . -1.3(8) ?
C97 C98 C103 C102 . . . . -179.1(5) ?
C101 C102 C103 C98 . . . . 0.6(8) ?

_database_code_depnum_ccdc_archive 'CCDC 984525'
