# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_me1

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H52 O2 S2 Sn'
_chemical_formula_weight         747.62

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.2290(8)
_cell_length_b                   6.5670(2)
_cell_length_c                   28.8757(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.271(3)
_cell_angle_gamma                90
_cell_volume                     3835.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5946
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.806
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.5631
_exptl_absorpt_correction_T_max  0.7293

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_detector                 Pilatus100K
_diffrn_detector_type            STOE
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      '633 frames, detector distance = 80 mm'
_diffrn_measurement_device_type  'Stoe STADI VARI'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9086
_diffrn_reflns_av_unetI/netI     0.2772
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.822
_diffrn_reflns_theta_max         27.831
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4453
_reflns_number_gt                1548
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X--AREA  (STOE & CIE, 2012)'
_computing_cell_refinement       'X--AREA  (STOE & CIE, 2012)'
_computing_data_reduction        'X--AREA  (STOE & CIE, 2012)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4453
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   0.613
_refine_ls_restrained_S_all      0.613
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.5000 0.60359(9) 0.7500 0.04121(17) Uani 1 2 d S T P . .
S1 S 0.51115(8) 0.8145(2) 0.81806(4) 0.0519(4) Uani 1 1 d . . . . .
O1 O 0.5504(2) 0.1311(7) 0.94906(13) 0.0724(12) Uani 1 1 d . . . . .
H1 H 0.5529 0.0225 0.9352 0.109 Uiso 1 1 calc R U . . .
C1 C 0.5234(2) 0.6054(9) 0.85717(14) 0.0397(10) Uani 1 1 d . . . . .
C2 C 0.4709(2) 0.5280(7) 0.88154(16) 0.0412(12) Uani 1 1 d . . . . .
H2 H 0.4293 0.5853 0.8771 0.049 Uiso 1 1 calc R U . . .
C3 C 0.4776(2) 0.3676(8) 0.91248(16) 0.0418(12) Uani 1 1 d . . . . .
C4 C 0.5414(3) 0.2866(8) 0.91775(17) 0.0457(13) Uani 1 1 d . . . . .
C5 C 0.5964(2) 0.3603(9) 0.89379(16) 0.0450(13) Uani 1 1 d . . . . .
C6 C 0.5855(2) 0.5203(8) 0.86351(17) 0.0437(13) Uani 1 1 d . . . . .
H6 H 0.6209 0.5723 0.8469 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4176(3) 0.2800(9) 0.93867(18) 0.0504(14) Uani 1 1 d . . . . .
C8 C 0.4065(3) 0.0570(11) 0.9264(2) 0.082(2) Uani 1 1 d . . . . .
H8A H 0.3991 0.0446 0.8936 0.123 Uiso 1 1 calc R U . . .
H8B H 0.3686 0.0067 0.9427 0.123 Uiso 1 1 calc R U . . .
H8C H 0.4447 -0.0209 0.9350 0.123 Uiso 1 1 calc R U . . .
C9 C 0.3538(2) 0.3971(13) 0.9266(2) 0.0773(19) Uani 1 1 d . . . . .
H9A H 0.3602 0.5396 0.9326 0.116 Uiso 1 1 calc R U . . .
H9B H 0.3182 0.3473 0.9454 0.116 Uiso 1 1 calc R U . . .
H9C H 0.3432 0.3774 0.8945 0.116 Uiso 1 1 calc R U . . .
C10 C 0.4272(3) 0.3056(10) 0.99136(19) 0.0622(17) Uani 1 1 d . . . . .
H10A H 0.4665 0.2354 1.0010 0.093 Uiso 1 1 calc R U . . .
H10B H 0.3897 0.2496 1.0072 0.093 Uiso 1 1 calc R U . . .
H10C H 0.4312 0.4476 0.9987 0.093 Uiso 1 1 calc R U . . .
C11 C 0.6662(3) 0.2652(10) 0.89976(18) 0.0534(15) Uani 1 1 d . . . . .
C12 C 0.7165(3) 0.3663(11) 0.8680(2) 0.0722(18) Uani 1 1 d . . . . .
H12A H 0.7589 0.3031 0.8722 0.108 Uiso 1 1 calc R U . . .
H12B H 0.7196 0.5084 0.8754 0.108 Uiso 1 1 calc R U . . .
H12C H 0.7025 0.3509 0.8364 0.108 Uiso 1 1 calc R U . . .
C13 C 0.6657(3) 0.0391(10) 0.8878(2) 0.0693(18) Uani 1 1 d . . . . .
H13A H 0.6491 0.0210 0.8569 0.104 Uiso 1 1 calc R U . . .
H13B H 0.6379 -0.0324 0.9092 0.104 Uiso 1 1 calc R U . . .
H13C H 0.7099 -0.0138 0.8897 0.104 Uiso 1 1 calc R U . . .
C14 C 0.6910(3) 0.2991(12) 0.9499(2) 0.080(2) Uani 1 1 d . . . . .
H14A H 0.7352 0.2480 0.9529 0.120 Uiso 1 1 calc R U . . .
H14B H 0.6626 0.2284 0.9710 0.120 Uiso 1 1 calc R U . . .
H14C H 0.6905 0.4421 0.9568 0.120 Uiso 1 1 calc R U . . .
C15 C 0.4141(2) 0.4229(8) 0.76030(15) 0.0418(12) Uani 1 1 d . . . . .
C16 C 0.4088(3) 0.2290(9) 0.7432(2) 0.0598(15) Uani 1 1 d . . . . .
H16 H 0.4431 0.1764 0.7255 0.072 Uiso 1 1 calc R U . . .
C17 C 0.3542(3) 0.1099(12) 0.7514(2) 0.0728(17) Uani 1 1 d . . . . .
H17 H 0.3521 -0.0223 0.7399 0.087 Uiso 1 1 calc R U . . .
C18 C 0.3031(3) 0.1868(13) 0.7765(2) 0.083(2) Uani 1 1 d . . . . .
H18 H 0.2661 0.1067 0.7824 0.099 Uiso 1 1 calc R U . . .
C19 C 0.3061(3) 0.3833(15) 0.7932(2) 0.0774(19) Uani 1 1 d . . . . .
H19 H 0.2707 0.4368 0.8097 0.093 Uiso 1 1 calc R U . . .
C20 C 0.3612(3) 0.5001(10) 0.78544(19) 0.0599(16) Uani 1 1 d . . . . .
H20 H 0.3632 0.6320 0.7971 0.072 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C15 2.126(5) . ?
Sn1 C15 2.126(5) 2_656 ?
Sn1 S1 2.4139(14) 2_656 ?
Sn1 S1 2.4140(14) . ?
S1 C1 1.794(5) . ?
O1 C4 1.375(6) . ?
O1 H1 0.8200 . ?
C1 C2 1.375(6) . ?
C1 C6 1.386(7) . ?
C2 C3 1.387(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(7) . ?
C3 C7 1.544(7) . ?
C4 C5 1.400(7) . ?
C5 C6 1.384(7) . ?
C5 C11 1.553(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.523(9) . ?
C7 C9 1.541(7) . ?
C7 C10 1.542(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.524(8) . ?
C11 C13 1.525(9) . ?
C11 C14 1.545(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.370(8) . ?
C15 C20 1.392(7) . ?
C16 C17 1.375(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Sn1 C15 112.1(3) . 2_656 ?
C15 Sn1 S1 111.15(13) . 2_656 ?
C15 Sn1 S1 106.24(13) 2_656 2_656 ?
C15 Sn1 S1 106.24(13) . . ?
C15 Sn1 S1 111.15(13) 2_656 . ?
S1 Sn1 S1 109.97(7) 2_656 . ?
C1 S1 Sn1 94.90(16) . . ?
C4 O1 H1 109.5 . . ?
C2 C1 C6 119.0(5) . . ?
C2 C1 S1 120.0(4) . . ?
C6 C1 S1 121.0(4) . . ?
C1 C2 C3 122.5(5) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C2 C3 C4 116.4(4) . . ?
C2 C3 C7 121.6(4) . . ?
C4 C3 C7 122.0(4) . . ?
O1 C4 C5 118.6(5) . . ?
O1 C4 C3 118.1(5) . . ?
C5 C4 C3 123.2(5) . . ?
C6 C5 C4 116.7(5) . . ?
C6 C5 C11 121.2(5) . . ?
C4 C5 C11 122.0(5) . . ?
C5 C6 C1 122.2(5) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C8 C7 C9 107.7(5) . . ?
C8 C7 C10 110.6(5) . . ?
C9 C7 C10 105.6(5) . . ?
C8 C7 C3 111.1(5) . . ?
C9 C7 C3 111.3(4) . . ?
C10 C7 C3 110.3(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 106.9(5) . . ?
C12 C11 C14 106.7(5) . . ?
C13 C11 C14 110.8(5) . . ?
C12 C11 C5 111.5(5) . . ?
C13 C11 C5 111.2(5) . . ?
C14 C11 C5 109.6(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 117.9(5) . . ?
C16 C15 Sn1 122.1(4) . . ?
C20 C15 Sn1 120.0(4) . . ?
C15 C16 C17 121.9(6) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 119.5(7) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.1(6) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.6(6) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.059

_shelxl_version_number           2013-4
_database_code_depnum_ccdc_archive 'CCDC 967798'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H48 O2 S2 Sn'
_chemical_formula_weight         623.49

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           ?
_space_group_name_Hall           'P -2bc 2a'
_space_group_name_HM             'P 21 n b'

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

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

_cell_length_a                   9.1556(2)
_cell_length_b                   11.4783(3)
_cell_length_c                   30.9541(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3252.99(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10071
_cell_measurement_theta_min      3
_cell_measurement_theta_max      26

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.936
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.942
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_detector                 Pilatus100K
_diffrn_detector_type            STOE
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      '1432 frames, detector distance = 80 mm'
_diffrn_measurement_device_type  'Stoe STADI VARI'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12749
_diffrn_reflns_av_unetI/netI     0.1287
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.921
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.669
_diffrn_reflns_point_group_measured_fraction_full 0.686
_reflns_number_total             5259
_reflns_number_gt                2684
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.277
_reflns_Friedel_fraction_max     0.309
_reflns_Friedel_fraction_full    0.342

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

_computing_data_collection       'X--AREA  (STOE & CIE, 2012)'
_computing_cell_refinement       'X--AREA  (STOE & CIE, 2012)'
_computing_data_reduction        'X--AREA  (STOE & CIE, 2012)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0092(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.01(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5259
_refine_ls_number_parameters     331
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   0.556
_refine_ls_restrained_S_all      0.556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.86316(7) 0.89640(4) 0.77230(2) 0.05030(15) Uani 1 1 d . . . . .
C29 C 1.0328(10) 0.8893(9) 0.7250(3) 0.077(2) Uani 1 1 d . . . . .
H29A H 1.1255 0.8807 0.7391 0.115 Uiso 1 1 calc R U . . .
H29B H 1.0325 0.9599 0.7083 0.115 Uiso 1 1 calc R U . . .
H29C H 1.0166 0.8240 0.7062 0.115 Uiso 1 1 calc R U . . .
C30 C 0.8783(14) 1.0259(7) 0.8209(3) 0.079(2) Uani 1 1 d . . . . .
H30A H 0.9314 1.0917 0.8099 0.118 Uiso 1 1 calc R U . . .
H30B H 0.9284 0.9947 0.8455 0.118 Uiso 1 1 calc R U . . .
H30C H 0.7819 1.0500 0.8292 0.118 Uiso 1 1 calc R U . . .
S1 S 0.8775(3) 0.70341(16) 0.80283(5) 0.0605(5) Uani 1 1 d . . . . .
C1 C 0.7525(8) 0.7115(6) 0.8477(2) 0.0458(17) Uani 1 1 d . . . . .
C2 C 0.8023(8) 0.7532(6) 0.8869(2) 0.0464(17) Uani 1 1 d . . . . .
H2 H 0.8967 0.7828 0.8888 0.056 Uiso 1 1 calc R U . . .
C3 C 0.7147(8) 0.7520(6) 0.9237(2) 0.0470(17) Uani 1 1 d . . . . .
C4 C 0.5752(8) 0.7034(6) 0.9191(2) 0.0500(18) Uani 1 1 d . . . . .
C5 C 0.5175(9) 0.6634(7) 0.8794(2) 0.0474(19) Uani 1 1 d . . . . .
C6 C 0.6140(8) 0.6694(6) 0.8440(2) 0.0461(16) Uani 1 1 d . . . . .
H6 H 0.5819 0.6436 0.8172 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7715(11) 0.7977(8) 0.9674(3) 0.055(2) Uani 1 1 d . . . . .
C8 C 0.7821(10) 0.6991(7) 0.9999(2) 0.068(2) Uani 1 1 d . . . . .
H8A H 0.8470 0.6402 0.9890 0.102 Uiso 1 1 calc R U . . .
H8B H 0.6871 0.6660 1.0044 0.102 Uiso 1 1 calc R U . . .
H8C H 0.8191 0.7286 1.0267 0.102 Uiso 1 1 calc R U . . .
C9 C 0.9253(12) 0.8496(9) 0.9624(3) 0.080(3) Uani 1 1 d . . . . .
H9A H 0.9241 0.9088 0.9405 0.121 Uiso 1 1 calc R U . . .
H9B H 0.9925 0.7893 0.9544 0.121 Uiso 1 1 calc R U . . .
H9C H 0.9554 0.8833 0.9894 0.121 Uiso 1 1 calc R U . . .
C10 C 0.6744(11) 0.8973(8) 0.9842(2) 0.075(2) Uani 1 1 d . . . . .
H10A H 0.5743 0.8723 0.9845 0.112 Uiso 1 1 calc R U . . .
H10B H 0.6842 0.9638 0.9656 0.112 Uiso 1 1 calc R U . . .
H10C H 0.7039 0.9179 1.0129 0.112 Uiso 1 1 calc R U . . .
C11 C 0.3648(16) 0.6126(7) 0.87477(19) 0.0605(15) Uani 1 1 d . . . . .
C12 C 0.2439(12) 0.6949(8) 0.8925(4) 0.081(3) Uani 1 1 d . . . . .
H12A H 0.1498 0.6604 0.8877 0.122 Uiso 1 1 calc R U . . .
H12B H 0.2489 0.7685 0.8778 0.122 Uiso 1 1 calc R U . . .
H12C H 0.2583 0.7068 0.9229 0.122 Uiso 1 1 calc R U . . .
C13 C 0.3556(17) 0.4950(7) 0.8982(3) 0.099(3) Uani 1 1 d . . . . .
H13A H 0.4242 0.4416 0.8857 0.149 Uiso 1 1 calc R U . . .
H13B H 0.2586 0.4641 0.8955 0.149 Uiso 1 1 calc R U . . .
H13C H 0.3782 0.5057 0.9283 0.149 Uiso 1 1 calc R U . . .
C14 C 0.3258(9) 0.5909(11) 0.8270(3) 0.106(4) Uani 1 1 d . . . . .
H14A H 0.3852 0.5289 0.8158 0.159 Uiso 1 1 calc R U . . .
H14B H 0.3433 0.6606 0.8106 0.159 Uiso 1 1 calc R U . . .
H14C H 0.2246 0.5698 0.8247 0.159 Uiso 1 1 calc R U . . .
O1 O 0.4876(7) 0.6958(6) 0.95531(16) 0.0769(18) Uani 1 1 d . . . . .
H1 H 0.5314 0.7225 0.9762 0.115 Uiso 1 1 calc R U . . .
S2 S 0.6228(2) 0.9252(2) 0.74291(6) 0.0607(6) Uani 1 1 d . . . . .
C15 C 0.6199(8) 0.8383(7) 0.69516(19) 0.0475(17) Uani 1 1 d . . . . .
C16 C 0.7086(8) 0.8663(6) 0.6601(2) 0.0479(18) Uani 1 1 d . . . . .
H16 H 0.7748 0.9274 0.6624 0.058 Uiso 1 1 calc R U . . .
C17 C 0.6991(8) 0.8029(6) 0.6215(2) 0.0447(17) Uani 1 1 d . . . . .
C18 C 0.5952(9) 0.7139(6) 0.6197(2) 0.0502(18) Uani 1 1 d . . . . .
C19 C 0.5020(8) 0.6850(6) 0.6543(2) 0.0489(18) Uani 1 1 d . . . . .
C20 C 0.5215(8) 0.7489(7) 0.6924(2) 0.0535(19) Uani 1 1 d . . . . .
H20 H 0.4660 0.7300 0.7166 0.064 Uiso 1 1 calc R U . . .
C21 C 0.8003(8) 0.8314(8) 0.5830(2) 0.053(2) Uani 1 1 d . . . . .
C22 C 0.9058(10) 0.9321(9) 0.5934(3) 0.082(3) Uani 1 1 d . . . . .
H22A H 0.8507 1.0001 0.6013 0.124 Uiso 1 1 calc R U . . .
H22B H 0.9644 0.9490 0.5685 0.124 Uiso 1 1 calc R U . . .
H22C H 0.9680 0.9100 0.6170 0.124 Uiso 1 1 calc R U . . .
C23 C 0.8923(12) 0.7245(8) 0.5717(3) 0.083(3) Uani 1 1 d . . . . .
H23A H 0.9482 0.7014 0.5965 0.124 Uiso 1 1 calc R U . . .
H23B H 0.9572 0.7433 0.5484 0.124 Uiso 1 1 calc R U . . .
H23C H 0.8292 0.6618 0.5632 0.124 Uiso 1 1 calc R U . . .
C24 C 0.7108(11) 0.8713(8) 0.5438(2) 0.078(3) Uani 1 1 d . . . . .
H24A H 0.6484 0.8089 0.5345 0.117 Uiso 1 1 calc R U . . .
H24B H 0.7757 0.8924 0.5207 0.117 Uiso 1 1 calc R U . . .
H24C H 0.6524 0.9374 0.5517 0.117 Uiso 1 1 calc R U . . .
C25 C 0.3887(9) 0.5886(7) 0.6515(2) 0.054(2) Uani 1 1 d . . . . .
C26 C 0.4595(11) 0.4705(7) 0.6414(3) 0.083(3) Uani 1 1 d . . . . .
H26A H 0.5039 0.4734 0.6133 0.124 Uiso 1 1 calc R U . . .
H26B H 0.3861 0.4107 0.6418 0.124 Uiso 1 1 calc R U . . .
H26C H 0.5326 0.4535 0.6627 0.124 Uiso 1 1 calc R U . . .
C27 C 0.2731(10) 0.6197(10) 0.6170(3) 0.094(3) Uani 1 1 d . . . . .
H27A H 0.2235 0.6899 0.6252 0.141 Uiso 1 1 calc R U . . .
H27B H 0.2037 0.5573 0.6146 0.141 Uiso 1 1 calc R U . . .
H27C H 0.3203 0.6311 0.5896 0.141 Uiso 1 1 calc R U . . .
C28 C 0.3028(9) 0.5715(8) 0.6940(3) 0.074(3) Uani 1 1 d . . . . .
H28A H 0.3698 0.5553 0.7171 0.111 Uiso 1 1 calc R U . . .
H28B H 0.2364 0.5074 0.6908 0.111 Uiso 1 1 calc R U . . .
H28C H 0.2489 0.6411 0.7004 0.111 Uiso 1 1 calc R U . . .
O2 O 0.5765(7) 0.6535(5) 0.58151(15) 0.0699(16) Uani 1 1 d . . . . .
H2A H 0.6563 0.6328 0.5723 0.105 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C30 2.119(7) . ?
Sn1 C29 2.137(8) . ?
Sn1 S2 2.404(2) . ?
Sn1 S1 2.4119(18) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
S1 C1 1.801(7) . ?
C1 C6 1.362(10) . ?
C1 C2 1.384(9) . ?
C2 C3 1.392(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(10) . ?
C3 C7 1.541(10) . ?
C4 O1 1.381(8) . ?
C4 C5 1.415(10) . ?
C5 C6 1.407(10) . ?
C5 C11 1.521(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.518(10) . ?
C7 C9 1.536(12) . ?
C7 C10 1.539(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C13 1.535(10) . ?
C11 C14 1.542(11) . ?
C11 C12 1.556(15) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
O1 H1 0.8200 . ?
S2 C15 1.783(7) . ?
C15 C20 1.368(10) . ?
C15 C16 1.393(9) . ?
C16 C17 1.402(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.397(10) . ?
C17 C21 1.545(9) . ?
C18 O2 1.382(8) . ?
C18 C19 1.409(10) . ?
C19 C20 1.400(10) . ?
C19 C25 1.520(10) . ?
C20 H20 0.9300 . ?
C21 C23 1.529(11) . ?
C21 C24 1.533(10) . ?
C21 C22 1.541(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.535(11) . ?
C25 C28 1.543(10) . ?
C25 C27 1.546(11) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O2 H2A 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 Sn1 C29 117.8(4) . . ?
C30 Sn1 S2 103.4(4) . . ?
C29 Sn1 S2 114.3(3) . . ?
C30 Sn1 S1 111.3(2) . . ?
C29 Sn1 S1 101.2(3) . . ?
S2 Sn1 S1 108.93(10) . . ?
Sn1 C29 H29A 109.5 . . ?
Sn1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Sn1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Sn1 C30 H30A 109.5 . . ?
Sn1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Sn1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 S1 Sn1 102.7(2) . . ?
C6 C1 C2 120.1(7) . . ?
C6 C1 S1 120.6(5) . . ?
C2 C1 S1 119.0(5) . . ?
C1 C2 C3 121.6(7) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C4 116.6(6) . . ?
C2 C3 C7 121.2(7) . . ?
C4 C3 C7 122.2(7) . . ?
O1 C4 C3 118.1(6) . . ?
O1 C4 C5 117.9(7) . . ?
C3 C4 C5 123.9(6) . . ?
C6 C5 C4 115.1(7) . . ?
C6 C5 C11 121.5(7) . . ?
C4 C5 C11 123.3(7) . . ?
C1 C6 C5 122.5(6) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C8 C7 C9 107.2(8) . . ?
C8 C7 C10 111.5(7) . . ?
C9 C7 C10 106.0(7) . . ?
C8 C7 C3 110.4(7) . . ?
C9 C7 C3 110.8(8) . . ?
C10 C7 C3 110.8(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 C13 110.1(10) . . ?
C5 C11 C14 111.4(8) . . ?
C13 C11 C14 107.4(8) . . ?
C5 C11 C12 112.9(7) . . ?
C13 C11 C12 109.2(10) . . ?
C14 C11 C12 105.7(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 O1 H1 109.5 . . ?
C15 S2 Sn1 104.5(2) . . ?
C20 C15 C16 120.6(6) . . ?
C20 C15 S2 118.7(5) . . ?
C16 C15 S2 120.5(6) . . ?
C15 C16 C17 120.6(7) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 117.1(6) . . ?
C18 C17 C21 122.2(6) . . ?
C16 C17 C21 120.8(7) . . ?
O2 C18 C17 119.0(6) . . ?
O2 C18 C19 117.2(7) . . ?
C17 C18 C19 123.7(6) . . ?
C20 C19 C18 116.1(7) . . ?
C20 C19 C25 121.1(6) . . ?
C18 C19 C25 122.8(6) . . ?
C15 C20 C19 121.9(7) . . ?
C15 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C23 C21 C24 110.7(7) . . ?
C23 C21 C22 107.7(7) . . ?
C24 C21 C22 106.1(7) . . ?
C23 C21 C17 109.7(6) . . ?
C24 C21 C17 110.7(6) . . ?
C22 C21 C17 111.9(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 C26 111.5(7) . . ?
C19 C25 C28 113.1(6) . . ?
C26 C25 C28 106.0(6) . . ?
C19 C25 C27 109.8(6) . . ?
C26 C25 C27 110.6(7) . . ?
C28 C25 C27 105.6(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C18 O2 H2A 109.5 . . ?

_refine_diff_density_max         0.357
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 967799'
#######################################################################
#
#                 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_me-5
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H36 O S Sn'
_chemical_formula_weight         587.36

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   15.5175(19)
_cell_length_b                   19.188(3)
_cell_length_c                   20.050(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5969.9(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18115
_cell_measurement_theta_min      2
_cell_measurement_theta_max      28

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.947
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  0.953
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 Pilatus100K
_diffrn_detector_type            STOE
_diffrn_source                   ?
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      '1432 frames, detector distance = 80 mm'
_diffrn_measurement_device_type  'Stoe STADI VARI'
_diffrn_reflns_number            5817
_diffrn_reflns_av_unetI/netI     0.3628
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.832
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5817
_reflns_number_gt                3438
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X--AREA  (STOE & CIE, 2012)'
_computing_cell_refinement       'X--AREA  (STOE & CIE, 2012)'
_computing_data_reduction        'X--AREA  (STOE & CIE, 2012)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5817
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1935
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1444
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   0.772
_refine_ls_restrained_S_all      0.772
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.25393(6) 0.07523(4) 0.72474(3) 0.0635(2) Uani 1 1 d . . . . .
S1 S 0.2474(3) 0.18334(14) 0.78602(9) 0.0706(6) Uani 1 1 d . . . . .
C1 C 0.2115(6) 0.2359(5) 0.7183(5) 0.070(3) Uani 1 1 d . . . . .
C2 C 0.2666(6) 0.2555(5) 0.6661(4) 0.061(3) Uani 1 1 d . . . . .
H2 H 0.3234 0.2402 0.6661 0.073 Uiso 1 1 calc R U . . .
C3 C 0.2368(8) 0.2985(5) 0.6132(4) 0.062(3) Uani 1 1 d . . . . .
C4 C 0.1507(6) 0.3195(6) 0.6158(4) 0.066(3) Uani 1 1 d . . . . .
C5 C 0.0932(6) 0.3027(5) 0.6675(5) 0.057(3) Uani 1 1 d . . . . .
C6 C 0.1264(6) 0.2603(5) 0.7171(5) 0.059(2) Uani 1 1 d . . . . .
H6 H 0.0900 0.2472 0.7517 0.071 Uiso 1 1 calc R U . . .
O1 O 0.1216(5) 0.3588(5) 0.5631(4) 0.101(3) Uani 1 1 d . . . . .
H1 H 0.1614 0.3656 0.5369 0.152 Uiso 1 1 calc R U . . .
C7 C 0.2989(7) 0.3170(7) 0.5572(5) 0.079(3) Uani 1 1 d . . . . .
C8 C 0.3054(9) 0.3981(7) 0.5518(7) 0.138(6) Uani 1 1 d . . . . .
H8A H 0.2532 0.4187 0.5683 0.206 Uiso 1 1 calc R U . . .
H8B H 0.3134 0.4111 0.5060 0.206 Uiso 1 1 calc R U . . .
H8C H 0.3534 0.4142 0.5777 0.206 Uiso 1 1 calc R U . . .
C9 C 0.2662(9) 0.2877(7) 0.4894(5) 0.113(5) Uani 1 1 d . . . . .
H9A H 0.2715 0.2379 0.4893 0.169 Uiso 1 1 calc R U . . .
H9B H 0.3001 0.3068 0.4538 0.169 Uiso 1 1 calc R U . . .
H9C H 0.2069 0.3004 0.4832 0.169 Uiso 1 1 calc R U . . .
C10 C 0.3899(7) 0.2858(7) 0.5681(6) 0.107(5) Uani 1 1 d . . . . .
H10A H 0.4124 0.3017 0.6100 0.161 Uiso 1 1 calc R U . . .
H10B H 0.4274 0.3006 0.5327 0.161 Uiso 1 1 calc R U . . .
H10C H 0.3863 0.2359 0.5684 0.161 Uiso 1 1 calc R U . . .
C11 C -0.0011(6) 0.3276(6) 0.6682(5) 0.068(3) Uani 1 1 d . . . . .
C12 C -0.0465(7) 0.3081(6) 0.7330(6) 0.101(4) Uani 1 1 d . . . . .
H12A H -0.0179 0.3302 0.7698 0.151 Uiso 1 1 calc R U . . .
H12B H -0.0448 0.2584 0.7388 0.151 Uiso 1 1 calc R U . . .
H12C H -0.1054 0.3233 0.7313 0.151 Uiso 1 1 calc R U . . .
C13 C -0.0074(7) 0.4074(5) 0.6629(6) 0.090(4) Uani 1 1 d . . . . .
H13A H 0.0290 0.4284 0.6960 0.136 Uiso 1 1 calc R U . . .
H13B H -0.0660 0.4216 0.6700 0.136 Uiso 1 1 calc R U . . .
H13C H 0.0109 0.4219 0.6193 0.136 Uiso 1 1 calc R U . . .
C14 C -0.0509(7) 0.2925(7) 0.6109(6) 0.107(5) Uani 1 1 d . . . . .
H14A H -0.1105 0.3058 0.6132 0.161 Uiso 1 1 calc R U . . .
H14B H -0.0462 0.2428 0.6149 0.161 Uiso 1 1 calc R U . . .
H14C H -0.0272 0.3071 0.5690 0.161 Uiso 1 1 calc R U . . .
C15 C 0.1410(7) 0.0650(8) 0.6638(7) 0.068(4) Uani 1 1 d . . . . .
C16 C 0.1289(9) 0.1026(8) 0.6079(8) 0.101(5) Uani 1 1 d . . . . .
H16 H 0.1700 0.1354 0.5958 0.121 Uiso 1 1 calc R U . . .
C17 C 0.0570(11) 0.0936(9) 0.5681(7) 0.111(6) Uani 1 1 d . . . . .
H17 H 0.0504 0.1186 0.5287 0.133 Uiso 1 1 calc R U . . .
C18 C -0.0041(9) 0.0468(10) 0.5883(9) 0.122(7) Uani 1 1 d . . . . .
H18 H -0.0545 0.0421 0.5637 0.146 Uiso 1 1 calc R U . . .
C19 C 0.0076(9) 0.0069(9) 0.6437(8) 0.114(5) Uani 1 1 d . . . . .
H19 H -0.0326 -0.0269 0.6555 0.137 Uiso 1 1 calc R U . . .
C20 C 0.0792(8) 0.0175(7) 0.6813(6) 0.094(4) Uani 1 1 d . . . . .
H20 H 0.0865 -0.0084 0.7202 0.113 Uiso 1 1 calc R U . . .
C21 C 0.2626(8) 0.0008(5) 0.8023(4) 0.058(3) Uani 1 1 d . . . . .
C22 C 0.2513(11) 0.0174(5) 0.8667(4) 0.076(3) Uani 1 1 d . . . . .
H22 H 0.2380 0.0633 0.8773 0.091 Uiso 1 1 calc R U . . .
C23 C 0.2584(11) -0.0298(6) 0.9175(5) 0.091(4) Uani 1 1 d . . . . .
H23 H 0.2505 -0.0155 0.9614 0.109 Uiso 1 1 calc R U . . .
C24 C 0.2771(8) -0.0974(6) 0.9042(6) 0.084(4) Uani 1 1 d . . . . .
H24 H 0.2831 -0.1298 0.9384 0.101 Uiso 1 1 calc R U . . .
C25 C 0.2867(7) -0.1167(7) 0.8393(6) 0.097(4) Uani 1 1 d . . . . .
H25 H 0.2979 -0.1632 0.8294 0.116 Uiso 1 1 calc R U . . .
C26 C 0.2801(6) -0.0683(7) 0.7870(4) 0.079(3) Uani 1 1 d . . . . .
H26 H 0.2873 -0.0823 0.7430 0.095 Uiso 1 1 calc R U . . .
C27 C 0.3662(8) 0.0791(6) 0.6612(6) 0.062(3) Uani 1 1 d . . . . .
C28 C 0.4436(8) 0.1042(6) 0.6869(5) 0.078(3) Uani 1 1 d . . . . .
H28 H 0.4469 0.1189 0.7310 0.094 Uiso 1 1 calc R U . . .
C29 C 0.5153(8) 0.1069(7) 0.6464(6) 0.097(4) Uani 1 1 d . . . . .
H29 H 0.5678 0.1212 0.6643 0.116 Uiso 1 1 calc R U . . .
C30 C 0.5109(9) 0.0891(8) 0.5809(6) 0.094(5) Uani 1 1 d . . . . .
H30 H 0.5594 0.0925 0.5538 0.113 Uiso 1 1 calc R U . . .
C31 C 0.4331(9) 0.0659(8) 0.5547(7) 0.093(5) Uani 1 1 d . . . . .
H31 H 0.4291 0.0535 0.5100 0.112 Uiso 1 1 calc R U . . .
C32 C 0.3607(7) 0.0613(7) 0.5964(5) 0.077(4) Uani 1 1 d . . . . .
H32 H 0.3085 0.0458 0.5791 0.093 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C21 2.116(9) . ?
Sn1 C15 2.145(10) . ?
Sn1 C27 2.159(12) . ?
Sn1 S1 2.413(3) . ?
S1 C1 1.782(10) . ?
C1 C6 1.401(12) . ?
C1 C2 1.403(12) . ?
C2 C3 1.419(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(14) . ?
C3 C7 1.523(13) . ?
C4 O1 1.374(11) . ?
C4 C5 1.404(12) . ?
C5 C6 1.384(12) . ?
C5 C11 1.539(13) . ?
C6 H6 0.9300 . ?
O1 H1 0.8200 . ?
C7 C10 1.549(14) . ?
C7 C9 1.556(13) . ?
C7 C8 1.562(16) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.526(14) . ?
C11 C14 1.538(14) . ?
C11 C13 1.539(14) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.344(16) . ?
C15 C20 1.370(15) . ?
C16 C17 1.383(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.366(19) . ?
C17 H17 0.9300 . ?
C18 C19 1.361(18) . ?
C18 H18 0.9300 . ?
C19 C20 1.359(16) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.340(10) . ?
C21 C26 1.387(13) . ?
C22 C23 1.369(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.356(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.360(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.405(14) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.346(14) . ?
C27 C28 1.393(14) . ?
C28 C29 1.379(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.360(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.390(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.403(15) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Sn1 C15 114.2(5) . . ?
C21 Sn1 C27 114.0(5) . . ?
C15 Sn1 C27 109.0(3) . . ?
C21 Sn1 S1 102.0(2) . . ?
C15 Sn1 S1 109.5(4) . . ?
C27 Sn1 S1 107.8(4) . . ?
C1 S1 Sn1 96.4(3) . . ?
C6 C1 C2 118.2(9) . . ?
C6 C1 S1 119.8(8) . . ?
C2 C1 S1 122.0(7) . . ?
C1 C2 C3 120.9(10) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 116.8(9) . . ?
C4 C3 C7 124.4(9) . . ?
C2 C3 C7 118.7(10) . . ?
O1 C4 C3 116.3(8) . . ?
O1 C4 C5 119.0(9) . . ?
C3 C4 C5 124.7(9) . . ?
C6 C5 C4 115.3(9) . . ?
C6 C5 C11 122.0(9) . . ?
C4 C5 C11 122.6(9) . . ?
C5 C6 C1 124.0(10) . . ?
C5 C6 H6 118.0 . . ?
C1 C6 H6 118.0 . . ?
C4 O1 H1 109.5 . . ?
C3 C7 C10 112.4(9) . . ?
C3 C7 C9 110.8(10) . . ?
C10 C7 C9 106.4(10) . . ?
C3 C7 C8 108.9(9) . . ?
C10 C7 C8 109.6(11) . . ?
C9 C7 C8 108.7(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C14 107.2(9) . . ?
C12 C11 C13 105.9(10) . . ?
C14 C11 C13 110.6(10) . . ?
C12 C11 C5 111.8(9) . . ?
C14 C11 C5 109.6(9) . . ?
C13 C11 C5 111.6(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.3(11) . . ?
C16 C15 Sn1 122.6(11) . . ?
C20 C15 Sn1 119.1(10) . . ?
C15 C16 C17 121.8(15) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 118.1(15) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C19 C18 C17 121.3(14) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 118.6(14) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C15 121.9(13) . . ?
C19 C20 H20 119.0 . . ?
C15 C20 H20 119.0 . . ?
C22 C21 C26 117.7(9) . . ?
C22 C21 Sn1 122.6(8) . . ?
C26 C21 Sn1 119.6(6) . . ?
C21 C22 C23 123.3(10) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C24 C23 C22 120.3(10) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 118.2(11) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C24 C25 C26 121.7(12) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C25 118.8(9) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C32 C27 C28 119.9(11) . . ?
C32 C27 Sn1 120.7(9) . . ?
C28 C27 Sn1 119.3(9) . . ?
C29 C28 C27 119.5(11) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C28 121.2(12) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 119.3(12) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 119.4(13) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C27 C32 C31 120.6(12) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.070

_database_code_depnum_ccdc_archive 'CCDC 967800'
#######################################################################
#
#                 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_me7

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H84 O4 S2 Sn'
_chemical_formula_weight         1004.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.7347(2)
_cell_length_b                   10.5189(2)
_cell_length_c                   50.3571(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.463(2)
_cell_angle_gamma                90
_cell_volume                     5660.36(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18057
_cell_measurement_theta_min      4
_cell_measurement_theta_max      67

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             2136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    4.582
_shelx_estimated_absorpt_T_min   0.406
_shelx_estimated_absorpt_T_max   0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_T_max  0.523

_exptl_special_details           
;
Thermal displacement parameters for atoms C61-C66 were restrained using 
SHELXL DELU instruction to get reasonable values.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_detector                 Pilatus100K
_diffrn_detector_type            STOE
_diffrn_source                   ?
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      '3520 frames, detector distance = 100 mm'
_diffrn_measurement_device_type  'Stoe STADI VARI'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            ?
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_theta_min         5.294
_diffrn_reflns_theta_max         68.999
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.751
_diffrn_measured_fraction_theta_full 0.748
_diffrn_reflns_Laue_measured_fraction_max 0.751
_diffrn_reflns_Laue_measured_fraction_full 0.748
_diffrn_reflns_point_group_measured_fraction_max 0.751
_diffrn_reflns_point_group_measured_fraction_full 0.748
_reflns_number_total             7890
_reflns_number_gt                5380
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X--AREA  (STOE & CIE, 2012)'
_computing_cell_refinement       'X--AREA  (STOE & CIE, 2012)'
_computing_data_reduction        'X--AREA  (STOE & CIE, 2012)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0920P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7890
_refine_ls_number_parameters     592
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1480
_refine_ls_wR_factor_gt          0.1366
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.66975(4) 0.36170(4) 0.87195(2) 0.03895(12) Uani 1 1 d . . . . .
S1 S 0.54398(15) 0.24507(16) 0.90115(2) 0.0468(4) Uani 1 1 d . . . . .
O1 O 0.7693(6) 0.4093(5) 1.00785(8) 0.0764(16) Uani 1 1 d . . . . .
H1 H 0.8111 0.3515 1.0151 0.115 Uiso 1 1 calc DR U . . .
C1 C 0.6115(6) 0.2940(6) 0.93300(9) 0.0402(13) Uani 1 1 d . . . . .
C2 C 0.6162(6) 0.4219(7) 0.94031(10) 0.0475(14) Uani 1 1 d . . . . .
H2 H 0.5832 0.4820 0.9280 0.057 Uiso 1 1 calc R U . . .
C3 C 0.6682(6) 0.4635(6) 0.96517(10) 0.0485(15) Uani 1 1 d . . . . .
C4 C 0.7159(6) 0.3691(7) 0.98311(10) 0.0488(14) Uani 1 1 d . . . . .
C5 C 0.7073(6) 0.2383(6) 0.97765(10) 0.0496(15) Uani 1 1 d . . . . .
C6 C 0.6575(6) 0.2051(7) 0.95174(10) 0.0475(14) Uani 1 1 d . . . . .
H6 H 0.6554 0.1196 0.9470 0.057 Uiso 1 1 calc R U . . .
C7 C 0.6778(7) 0.6071(6) 0.97163(11) 0.0512(16) Uani 1 1 d . . . . .
C8 C 0.8160(7) 0.6460(8) 0.97491(14) 0.068(2) Uani 1 1 d . . . . .
H8A H 0.8599 0.5952 0.9886 0.102 Uiso 1 1 calc R U . . .
H8B H 0.8227 0.7341 0.9798 0.102 Uiso 1 1 calc R U . . .
H8C H 0.8520 0.6329 0.9584 0.102 Uiso 1 1 calc R U . . .
C9 C 0.6128(9) 0.6859(8) 0.94892(13) 0.072(2) Uani 1 1 d . . . . .
H9A H 0.6137 0.7739 0.9540 0.108 Uiso 1 1 calc R U . . .
H9B H 0.5277 0.6578 0.9453 0.108 Uiso 1 1 calc R U . . .
H9C H 0.6559 0.6755 0.9332 0.108 Uiso 1 1 calc R U . . .
C10 C 0.6112(8) 0.6382(7) 0.99688(12) 0.0639(19) Uani 1 1 d . . . . .
H10A H 0.6498 0.5911 1.0118 0.096 Uiso 1 1 calc R U . . .
H10B H 0.5244 0.6152 0.9939 0.096 Uiso 1 1 calc R U . . .
H10C H 0.6180 0.7276 1.0006 0.096 Uiso 1 1 calc R U . . .
C11 C 0.7573(7) 0.1392(7) 0.99798(12) 0.0595(17) Uani 1 1 d . . . . .
C12 C 0.7347(11) 0.0022(8) 0.98692(17) 0.103(4) Uani 1 1 d . . . . .
H12A H 0.6464 -0.0127 0.9835 0.155 Uiso 1 1 calc R U . . .
H12B H 0.7701 -0.0582 0.9998 0.155 Uiso 1 1 calc R U . . .
H12C H 0.7737 -0.0070 0.9706 0.155 Uiso 1 1 calc R U . . .
C13 C 0.6885(9) 0.1468(9) 1.02315(14) 0.085(3) Uani 1 1 d . . . . .
H13A H 0.6883 0.2332 1.0293 0.127 Uiso 1 1 calc R U . . .
H13B H 0.7301 0.0939 1.0368 0.127 Uiso 1 1 calc R U . . .
H13C H 0.6038 0.1182 1.0192 0.127 Uiso 1 1 calc R U . . .
C14 C 0.8986(9) 0.1513(10) 1.0055(2) 0.100(3) Uani 1 1 d . . . . .
H14A H 0.9413 0.0842 0.9972 0.149 Uiso 1 1 calc R U . . .
H14B H 0.9159 0.1454 1.0245 0.149 Uiso 1 1 calc R U . . .
H14C H 0.9271 0.2320 0.9995 0.149 Uiso 1 1 calc DR U . . .
S2 S 0.55332(17) 0.30926(17) 0.83025(3) 0.0538(4) Uani 1 1 d . . . . .
O2 O 0.6196(6) 0.7567(6) 0.76147(10) 0.091(2) Uani 1 1 d . . . . .
H2A H 0.5865 0.7441 0.7463 0.137 Uiso 1 1 calc DR U . . .
C21 C 0.5750(6) 0.4461(7) 0.81097(10) 0.0522(17) Uani 1 1 d . . . . .
C22 C 0.4729(6) 0.4947(7) 0.79435(11) 0.0541(17) Uani 1 1 d . . . . .
H22 H 0.3950 0.4564 0.7949 0.065 Uiso 1 1 calc R U . . .
C23 C 0.4832(7) 0.5974(7) 0.77720(11) 0.0568(18) Uani 1 1 d . . . . .
C24 C 0.5995(7) 0.6534(7) 0.77731(12) 0.062(2) Uani 1 1 d . . . . .
C25 C 0.7057(6) 0.6122(7) 0.79392(10) 0.0527(17) Uani 1 1 d . . . . .
C26 C 0.6904(6) 0.5065(7) 0.81007(11) 0.0548(17) Uani 1 1 d . . . . .
H26 H 0.7594 0.4751 0.8206 0.066 Uiso 1 1 calc R U . . .
C27 C 0.3663(8) 0.6426(8) 0.75900(14) 0.070(2) Uani 1 1 d . . . . .
C28 C 0.3927(9) 0.6197(10) 0.72964(15) 0.101(4) Uani 1 1 d . . . . .
H28A H 0.4348 0.6923 0.7232 0.152 Uiso 1 1 calc DR U . . .
H28B H 0.3150 0.6067 0.7189 0.152 Uiso 1 1 calc R U . . .
H28C H 0.4445 0.5458 0.7287 0.152 Uiso 1 1 calc R U . . .
C29 C 0.2520(8) 0.5658(10) 0.76348(17) 0.090(3) Uani 1 1 d . . . . .
H29A H 0.2657 0.4785 0.7590 0.136 Uiso 1 1 calc R U . . .
H29B H 0.1813 0.5981 0.7524 0.136 Uiso 1 1 calc R U . . .
H29C H 0.2359 0.5718 0.7819 0.136 Uiso 1 1 calc R U . . .
C30 C 0.3373(10) 0.7820(11) 0.7642(2) 0.110(4) Uani 1 1 d . . . . .
H30A H 0.3302 0.7941 0.7829 0.165 Uiso 1 1 calc R U . . .
H30B H 0.2600 0.8051 0.7543 0.165 Uiso 1 1 calc R U . . .
H30C H 0.4036 0.8344 0.7588 0.165 Uiso 1 1 calc R U . . .
C31 C 0.8309(7) 0.6828(9) 0.79475(13) 0.070(2) Uani 1 1 d . . . . .
C32 C 0.8842(10) 0.6729(13) 0.76754(18) 0.119(4) Uani 1 1 d . . . . .
H32A H 0.9138 0.5880 0.7651 0.178 Uiso 1 1 calc R U . . .
H32B H 0.9522 0.7318 0.7669 0.178 Uiso 1 1 calc R U . . .
H32C H 0.8198 0.6928 0.7536 0.178 Uiso 1 1 calc R U . . .
C33 C 0.9290(8) 0.6163(9) 0.81556(17) 0.088(3) Uani 1 1 d . . . . .
H33A H 0.8962 0.6127 0.8326 0.131 Uiso 1 1 calc R U . . .
H33B H 1.0055 0.6641 0.8171 0.131 Uiso 1 1 calc R U . . .
H33C H 0.9451 0.5316 0.8096 0.131 Uiso 1 1 calc R U . . .
C34 C 0.8204(10) 0.8204(9) 0.80301(19) 0.095(3) Uani 1 1 d . . . . .
H34A H 0.7661 0.8648 0.7899 0.143 Uiso 1 1 calc R U . . .
H34B H 0.9018 0.8589 0.8044 0.143 Uiso 1 1 calc R U . . .
H34C H 0.7866 0.8246 0.8200 0.143 Uiso 1 1 calc R U . . .
O3 O 0.6907(6) 0.9530(5) 0.88396(14) 0.093(2) Uani 1 1 d . . . . .
H3 H 0.7597 0.9765 0.8802 0.140 Uiso 1 1 calc DR U . . .
C41 C 0.6724(6) 0.5624(7) 0.87772(10) 0.0470(15) Uani 1 1 d . . . . .
C42 C 0.7854(5) 0.6246(6) 0.88606(10) 0.0415(12) Uani 1 1 d . . . . .
H42 H 0.8571 0.5762 0.8902 0.050 Uiso 1 1 calc R U . . .
C43 C 0.7931(7) 0.7545(7) 0.88831(12) 0.0508(15) Uani 1 1 d . . . . .
C44 C 0.6831(8) 0.8249(7) 0.88207(14) 0.0624(19) Uani 1 1 d . . . . .
C45 C 0.5688(7) 0.7651(8) 0.87220(14) 0.0634(19) Uani 1 1 d . . . . .
C46 C 0.5665(6) 0.6344(6) 0.87142(11) 0.0485(13) Uani 1 1 d . . . . .
H46 H 0.4912 0.5933 0.8665 0.058 Uiso 1 1 calc R U . . .
C47 C 0.9171(8) 0.8227(8) 0.89780(13) 0.063(2) Uani 1 1 d . . . . .
C48 C 0.9073(9) 0.8996(9) 0.92269(15) 0.086(3) Uani 1 1 d . . . . .
H48A H 0.8720 0.9813 0.9180 0.129 Uiso 1 1 calc R U . . .
H48B H 0.9891 0.9105 0.9319 0.129 Uiso 1 1 calc R U . . .
H48C H 0.8546 0.8561 0.9341 0.129 Uiso 1 1 calc R U . . .
C49 C 0.9595(8) 0.9047(9) 0.87533(15) 0.077(2) Uani 1 1 d . . . . .
H49A H 0.9414 0.9923 0.8787 0.116 Uiso 1 1 calc DR U . . .
H49B H 0.9158 0.8790 0.8587 0.116 Uiso 1 1 calc R U . . .
H49C H 1.0479 0.8943 0.8745 0.116 Uiso 1 1 calc R U . . .
C50 C 1.0216(8) 0.7249(8) 0.90463(17) 0.077(2) Uani 1 1 d . . . . .
H50A H 1.0975 0.7683 0.9108 0.116 Uiso 1 1 calc R U . . .
H50B H 1.0348 0.6765 0.8890 0.116 Uiso 1 1 calc R U . . .
H50C H 0.9978 0.6689 0.9183 0.116 Uiso 1 1 calc R U . . .
C51 C 0.4518(9) 0.8445(8) 0.8636(2) 0.083(3) Uani 1 1 d . . . . .
C52 C 0.3434(9) 0.7546(10) 0.8521(2) 0.109(4) Uani 1 1 d . . . . .
H52A H 0.3244 0.6950 0.8656 0.164 Uiso 1 1 calc R U . . .
H52B H 0.3691 0.7094 0.8370 0.164 Uiso 1 1 calc R U . . .
H52C H 0.2704 0.8043 0.8467 0.164 Uiso 1 1 calc R U . . .
C53 C 0.4010(10) 0.9087(10) 0.8874(2) 0.107(4) Uani 1 1 d . . . . .
H53A H 0.3258 0.9542 0.8816 0.161 Uiso 1 1 calc R U . . .
H53B H 0.4622 0.9670 0.8955 0.161 Uiso 1 1 calc R U . . .
H53C H 0.3828 0.8455 0.9002 0.161 Uiso 1 1 calc R U . . .
C54 C 0.4837(11) 0.9396(12) 0.8412(3) 0.131(5) Uani 1 1 d . . . . .
H54A H 0.4159 0.9985 0.8376 0.197 Uiso 1 1 calc R U . . .
H54B H 0.4957 0.8929 0.8252 0.197 Uiso 1 1 calc R U . . .
H54C H 0.5588 0.9852 0.8470 0.197 Uiso 1 1 calc R U . . .
O4 O 1.2367(4) 0.2313(5) 0.87051(9) 0.0662(14) Uani 1 1 d . . . . .
H4 H 1.2791 0.2741 0.8816 0.099 Uiso 1 1 calc DR U . . .
C61 C 0.8559(6) 0.3008(6) 0.87329(9) 0.0452(13) Uani 1 1 d . U . . .
C62 C 0.9054(5) 0.2624(5) 0.84989(9) 0.0362(10) Uani 1 1 d . U . . .
H62 H 0.8510 0.2504 0.8346 0.043 Uiso 1 1 calc R U . . .
C63 C 1.0342(5) 0.2411(6) 0.84848(10) 0.0431(13) Uani 1 1 d . U . . .
C64 C 1.1113(6) 0.2549(6) 0.87251(10) 0.0458(14) Uani 1 1 d . U . . .
C65 C 1.0668(6) 0.2876(7) 0.89670(10) 0.0461(14) Uani 1 1 d . U . . .
C66 C 0.9371(6) 0.3127(7) 0.89659(10) 0.0535(16) Uani 1 1 d . U . . .
H66 H 0.9053 0.3377 0.9123 0.064 Uiso 1 1 calc R U . . .
C67 C 1.0849(6) 0.2036(7) 0.82185(10) 0.0530(17) Uani 1 1 d . . . . .
C68 C 0.9776(7) 0.1924(9) 0.79940(12) 0.074(2) Uani 1 1 d . . . . .
H68A H 0.9115 0.1417 0.8055 0.111 Uiso 1 1 calc R U . . .
H68B H 1.0081 0.1528 0.7841 0.111 Uiso 1 1 calc R U . . .
H68C H 0.9462 0.2756 0.7946 0.111 Uiso 1 1 calc R U . . .
C69 C 1.1465(7) 0.0757(9) 0.82420(14) 0.073(2) Uani 1 1 d . . . . .
H69A H 1.2145 0.0781 0.8380 0.109 Uiso 1 1 calc R U . . .
H69B H 1.1777 0.0539 0.8076 0.109 Uiso 1 1 calc R U . . .
H69C H 1.0865 0.0132 0.8285 0.109 Uiso 1 1 calc R U . . .
C70 C 1.1763(7) 0.3087(9) 0.81411(14) 0.075(2) Uani 1 1 d . . . . .
H70A H 1.1356 0.3899 0.8143 0.113 Uiso 1 1 calc R U . . .
H70B H 1.2005 0.2919 0.7966 0.113 Uiso 1 1 calc R U . . .
H70C H 1.2493 0.3091 0.8267 0.113 Uiso 1 1 calc R U . . .
C71 C 1.1515(6) 0.3039(8) 0.92321(11) 0.0606(19) Uani 1 1 d . . . . .
C72 C 1.2204(8) 0.1796(9) 0.93012(14) 0.078(2) Uani 1 1 d . . . . .
H72A H 1.2745 0.1601 0.9165 0.117 Uiso 1 1 calc R U . . .
H72B H 1.1608 0.1122 0.9312 0.117 Uiso 1 1 calc R U . . .
H72C H 1.2694 0.1883 0.9470 0.117 Uiso 1 1 calc R U . . .
C73 C 1.0745(9) 0.3319(11) 0.94648(14) 0.107(4) Uani 1 1 d . . . . .
H73A H 1.1205 0.3059 0.9629 0.160 Uiso 1 1 calc R U . . .
H73B H 0.9969 0.2861 0.9441 0.160 Uiso 1 1 calc R U . . .
H73C H 1.0577 0.4215 0.9471 0.160 Uiso 1 1 calc R U . . .
C74 C 1.2424(7) 0.4145(9) 0.92055(16) 0.074(2) Uani 1 1 d . . . . .
H74A H 1.2683 0.4483 0.9379 0.111 Uiso 1 1 calc R U . . .
H74B H 1.2015 0.4798 0.9096 0.111 Uiso 1 1 calc R U . . .
H74C H 1.3143 0.3846 0.9124 0.111 Uiso 1 1 calc DR U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C61 2.093(6) . ?
Sn1 C41 2.131(7) . ?
Sn1 S2 2.4033(13) . ?
Sn1 S1 2.4224(15) . ?
S1 C1 1.772(5) . ?
O1 C4 1.387(6) . ?
O1 H1 0.8200 . ?
C1 C6 1.386(8) . ?
C1 C2 1.395(9) . ?
C2 C3 1.392(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.406(9) . ?
C3 C7 1.546(9) . ?
C4 C5 1.405(9) . ?
C5 C6 1.406(7) . ?
C5 C11 1.522(8) . ?
C6 H6 0.9300 . ?
C7 C9 1.526(9) . ?
C7 C8 1.533(10) . ?
C7 C10 1.552(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C13 1.529(10) . ?
C11 C14 1.533(12) . ?
C11 C12 1.555(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
S2 C21 1.764(7) . ?
O2 C24 1.377(8) . ?
O2 H2A 0.8200 . ?
C21 C26 1.396(9) . ?
C21 C22 1.411(8) . ?
C22 C23 1.394(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(10) . ?
C23 C27 1.556(9) . ?
C24 C25 1.416(9) . ?
C25 C26 1.398(9) . ?
C25 C31 1.532(10) . ?
C26 H26 0.9300 . ?
C27 C29 1.505(11) . ?
C27 C30 1.527(13) . ?
C27 C28 1.551(12) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C34 1.513(12) . ?
C31 C32 1.538(10) . ?
C31 C33 1.577(10) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O3 C44 1.353(9) . ?
O3 H3 0.8200 . ?
C41 C46 1.377(8) . ?
C41 C42 1.406(8) . ?
C42 C43 1.373(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.404(10) . ?
C43 C47 1.547(10) . ?
C44 C45 1.425(10) . ?
C45 C46 1.376(10) . ?
C45 C51 1.536(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.504(10) . ?
C47 C49 1.526(10) . ?
C47 C50 1.537(11) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C53 1.520(14) . ?
C51 C52 1.567(13) . ?
C51 C54 1.572(14) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
O4 C64 1.382(7) . ?
O4 H4 0.8200 . ?
C61 C62 1.398(7) . ?
C61 C66 1.399(7) . ?
C62 C63 1.409(7) . ?
C62 H62 0.9300 . ?
C63 C64 1.407(7) . ?
C63 C67 1.546(7) . ?
C64 C65 1.393(7) . ?
C65 C66 1.417(8) . ?
C65 C71 1.551(7) . ?
C66 H66 0.9300 . ?
C67 C69 1.498(11) . ?
C67 C68 1.540(8) . ?
C67 C70 1.552(10) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C73 1.526(10) . ?
C71 C72 1.526(11) . ?
C71 C74 1.533(11) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C61 Sn1 C41 107.4(3) . . ?
C61 Sn1 S2 111.93(14) . . ?
C41 Sn1 S2 110.23(15) . . ?
C61 Sn1 S1 114.26(18) . . ?
C41 Sn1 S1 114.83(16) . . ?
S2 Sn1 S1 98.08(5) . . ?
C1 S1 Sn1 101.5(2) . . ?
C4 O1 H1 109.5 . . ?
C6 C1 C2 118.0(5) . . ?
C6 C1 S1 120.6(5) . . ?
C2 C1 S1 121.3(4) . . ?
C3 C2 C1 122.8(6) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C2 C3 C4 116.5(6) . . ?
C2 C3 C7 120.6(6) . . ?
C4 C3 C7 122.8(5) . . ?
O1 C4 C5 119.2(6) . . ?
O1 C4 C3 117.1(6) . . ?
C5 C4 C3 123.6(5) . . ?
C4 C5 C6 115.9(5) . . ?
C4 C5 C11 121.8(5) . . ?
C6 C5 C11 122.2(6) . . ?
C1 C6 C5 122.9(6) . . ?
C1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C9 C7 C8 107.8(6) . . ?
C9 C7 C3 110.9(5) . . ?
C8 C7 C3 109.1(6) . . ?
C9 C7 C10 106.6(6) . . ?
C8 C7 C10 111.8(5) . . ?
C3 C7 C10 110.6(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 C13 110.7(6) . . ?
C5 C11 C14 112.7(7) . . ?
C13 C11 C14 109.6(7) . . ?
C5 C11 C12 111.1(6) . . ?
C13 C11 C12 105.9(7) . . ?
C14 C11 C12 106.4(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C21 S2 Sn1 102.0(2) . . ?
C24 O2 H2A 109.5 . . ?
C26 C21 C22 117.3(6) . . ?
C26 C21 S2 123.6(5) . . ?
C22 C21 S2 119.1(5) . . ?
C23 C22 C21 123.0(6) . . ?
C23 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C24 C23 C22 117.0(6) . . ?
C24 C23 C27 123.4(6) . . ?
C22 C23 C27 119.7(6) . . ?
O2 C24 C23 121.7(6) . . ?
O2 C24 C25 114.9(6) . . ?
C23 C24 C25 123.3(6) . . ?
C26 C25 C24 117.0(6) . . ?
C26 C25 C31 121.4(6) . . ?
C24 C25 C31 121.5(6) . . ?
C21 C26 C25 122.4(6) . . ?
C21 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C29 C27 C30 107.9(9) . . ?
C29 C27 C28 106.5(7) . . ?
C30 C27 C28 111.9(7) . . ?
C29 C27 C23 111.8(6) . . ?
C30 C27 C23 111.0(7) . . ?
C28 C27 C23 107.7(7) . . ?
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 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C25 112.5(7) . . ?
C34 C31 C32 110.7(8) . . ?
C25 C31 C32 110.1(7) . . ?
C34 C31 C33 107.7(7) . . ?
C25 C31 C33 109.4(6) . . ?
C32 C31 C33 106.3(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C44 O3 H3 109.5 . . ?
C46 C41 C42 118.8(7) . . ?
C46 C41 Sn1 120.9(5) . . ?
C42 C41 Sn1 120.1(5) . . ?
C43 C42 C41 122.1(6) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C42 C43 C44 117.6(6) . . ?
C42 C43 C47 122.0(6) . . ?
C44 C43 C47 120.3(7) . . ?
O3 C44 C43 117.8(7) . . ?
O3 C44 C45 120.6(7) . . ?
C43 C44 C45 121.5(7) . . ?
C46 C45 C44 117.6(7) . . ?
C46 C45 C51 121.6(7) . . ?
C44 C45 C51 120.8(8) . . ?
C45 C46 C41 122.1(7) . . ?
C45 C46 H46 119.0 . . ?
C41 C46 H46 119.0 . . ?
C48 C47 C49 111.3(7) . . ?
C48 C47 C50 106.3(7) . . ?
C49 C47 C50 106.3(7) . . ?
C48 C47 C43 112.4(7) . . ?
C49 C47 C43 110.0(6) . . ?
C50 C47 C43 110.3(7) . . ?
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 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C51 C45 111.5(8) . . ?
C53 C51 C52 104.5(9) . . ?
C45 C51 C52 109.5(7) . . ?
C53 C51 C54 113.8(9) . . ?
C45 C51 C54 108.6(8) . . ?
C52 C51 C54 108.8(9) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C64 O4 H4 109.5 . . ?
C62 C61 C66 118.4(5) . . ?
C62 C61 Sn1 120.0(4) . . ?
C66 C61 Sn1 121.1(4) . . ?
C61 C62 C63 122.8(5) . . ?
C61 C62 H62 118.6 . . ?
C63 C62 H62 118.6 . . ?
C64 C63 C62 116.1(5) . . ?
C64 C63 C67 123.0(5) . . ?
C62 C63 C67 120.8(5) . . ?
O4 C64 C65 121.7(5) . . ?
O4 C64 C63 114.6(5) . . ?
C65 C64 C63 123.7(6) . . ?
C64 C65 C66 117.5(5) . . ?
C64 C65 C71 124.0(5) . . ?
C66 C65 C71 118.5(5) . . ?
C61 C66 C65 121.3(5) . . ?
C61 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C69 C67 C68 106.4(6) . . ?
C69 C67 C63 110.5(5) . . ?
C68 C67 C63 110.8(5) . . ?
C69 C67 C70 112.0(6) . . ?
C68 C67 C70 108.5(6) . . ?
C63 C67 C70 108.6(6) . . ?
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 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C73 C71 C72 106.1(7) . . ?
C73 C71 C74 108.4(7) . . ?
C72 C71 C74 111.8(6) . . ?
C73 C71 C65 111.5(5) . . ?
C72 C71 C65 109.5(6) . . ?
C74 C71 C65 109.5(5) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

_refine_diff_density_max         1.071
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.079
_database_code_depnum_ccdc_archive 'CCDC 967801'
