# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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_cd212594

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H45 I N2 O2 S Sn'
_chemical_formula_weight         779.36

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   37.522(3)
_cell_length_b                   11.2412(10)
_cell_length_c                   18.3416(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.579(2)
_cell_angle_gamma                90.00
_cell_volume                     7035.4(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4612
_cell_measurement_theta_min      4.781
_cell_measurement_theta_max      45.499

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3136
_exptl_absorpt_coefficient_mu    1.692
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.0939
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20793
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         25.99
_reflns_number_total             6916
_reflns_number_gt                4791
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6916
_refine_ls_number_parameters     422
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.170978(9) 0.29810(3) 0.07375(2) 0.07658(14) Uani 1 1 d . B .
I1 I 0.070470(10) 0.62496(3) 0.256584(18) 0.07495(14) Uani 1 1 d . . .
S1 S 0.03007(3) 0.11859(8) 0.10643(6) 0.0488(2) Uani 1 1 d . . .
N1 N 0.07041(9) 0.1131(3) 0.08872(18) 0.0483(7) Uani 1 1 d . . .
N2 N 0.04556(9) 0.3260(3) -0.04484(18) 0.0491(7) Uani 1 1 d . . .
O1 O 0.00884(7) 0.2187(2) 0.06205(15) 0.0566(7) Uani 1 1 d . . .
O2 O 0.01333(8) 0.0031(2) 0.09008(15) 0.0629(7) Uani 1 1 d . . .
C1 C 0.08901(11) 0.2141(3) 0.0717(2) 0.0491(9) Uani 1 1 d . . .
C2 C 0.12709(12) 0.1900(4) 0.0890(2) 0.0567(10) Uani 1 1 d . . .
C3 C 0.13379(12) 0.0694(4) 0.1201(2) 0.0602(10) Uani 1 1 d . . .
C4 C 0.09946(11) 0.0248(3) 0.1207(2) 0.0516(9) Uani 1 1 d . . .
C5 C 0.09698(13) -0.0892(4) 0.1484(2) 0.0602(10) Uani 1 1 d . . .
H5 H 0.0738 -0.1174 0.1490 0.072 Uiso 1 1 calc R . .
C6 C 0.13023(16) -0.1578(4) 0.1747(3) 0.0774(13) Uani 1 1 d . . .
H6 H 0.1296 -0.2345 0.1931 0.093 Uiso 1 1 calc R . .
C7 C 0.16506(17) -0.1143(5) 0.1743(3) 0.0839(15) Uani 1 1 d . . .
H7 H 0.1872 -0.1625 0.1930 0.101 Uiso 1 1 calc R . .
C8 C 0.16729(14) -0.0034(5) 0.1472(3) 0.0777(13) Uani 1 1 d . . .
H8 H 0.1906 0.0240 0.1467 0.093 Uiso 1 1 calc R . .
C9 C 0.06809(10) 0.3246(3) 0.0347(2) 0.0437(8) Uani 1 1 d . . .
C10 C 0.07354(12) 0.4286(3) 0.0774(2) 0.0547(10) Uani 1 1 d . . .
H10 H 0.0889 0.4287 0.1324 0.066 Uiso 1 1 calc R . .
C11 C 0.05628(14) 0.5334(4) 0.0389(3) 0.0663(12) Uani 1 1 d . . .
H11 H 0.0594 0.6035 0.0678 0.080 Uiso 1 1 calc R . .
C12 C 0.03464(13) 0.5322(4) -0.0422(3) 0.0635(11) Uani 1 1 d . . .
H12 H 0.0235 0.6020 -0.0693 0.076 Uiso 1 1 calc R . .
C13 C 0.02948(12) 0.4276(4) -0.0831(2) 0.0554(10) Uani 1 1 d . . .
H13 H 0.0146 0.4266 -0.1382 0.066 Uiso 1 1 calc R . .
C14 C 0.03884(14) 0.2164(3) -0.0932(2) 0.0672(12) Uani 1 1 d . . .
H14A H 0.0617 0.1988 -0.1022 0.101 Uiso 1 1 calc R . .
H14B H 0.0168 0.2276 -0.1438 0.101 Uiso 1 1 calc R . .
H14C H 0.0336 0.1514 -0.0651 0.101 Uiso 1 1 calc R . .
C15 C 0.04684(11) 0.1449(3) 0.2095(2) 0.0493(9) Uani 1 1 d . . .
C16 C 0.05508(13) 0.2589(4) 0.2391(2) 0.0576(10) Uani 1 1 d . . .
H16 H 0.0510 0.3229 0.2043 0.069 Uiso 1 1 calc R . .
C17 C 0.06944(13) 0.2775(4) 0.3203(3) 0.0644(11) Uani 1 1 d . . .
H17 H 0.0754 0.3545 0.3402 0.077 Uiso 1 1 calc R . .
C18 C 0.07511(12) 0.1849(4) 0.3727(2) 0.0594(10) Uani 1 1 d . . .
C19 C 0.06615(14) 0.0722(4) 0.3413(3) 0.0703(12) Uani 1 1 d . . .
H19 H 0.0699 0.0083 0.3760 0.084 Uiso 1 1 calc R . .
C20 C 0.05170(14) 0.0504(4) 0.2600(2) 0.0664(11) Uani 1 1 d . . .
H20 H 0.0454 -0.0264 0.2400 0.080 Uiso 1 1 calc R . .
C21 C 0.09134(15) 0.2031(5) 0.4619(3) 0.0800(14) Uani 1 1 d . . .
H21A H 0.0996 0.2842 0.4744 0.120 Uiso 1 1 calc R . .
H21B H 0.1133 0.1511 0.4879 0.120 Uiso 1 1 calc R . .
H21C H 0.0714 0.1855 0.4803 0.120 Uiso 1 1 calc R . .
C22 C 0.1954(2) 0.1951(7) 0.0066(5) 0.129(3) Uani 1 1 d . . .
H22A H 0.2061 0.2499 -0.0202 0.154 Uiso 1 1 calc R . .
H22B H 0.2172 0.1491 0.0442 0.154 Uiso 1 1 calc R . .
C23 C 0.1687(2) 0.1128(8) -0.0542(5) 0.137(3) Uani 1 1 d . . .
H23A H 0.1475 0.1579 -0.0942 0.164 Uiso 1 1 calc R . .
H23B H 0.1572 0.0585 -0.0287 0.164 Uiso 1 1 calc R . .
C24 C 0.1899(3) 0.0408(10) -0.0955(6) 0.181(4) Uani 1 1 d DU . .
H24A H 0.1963 0.0941 -0.1300 0.217 Uiso 1 1 calc R . .
H24B H 0.2145 0.0119 -0.0546 0.217 Uiso 1 1 calc R . .
C25 C 0.1685(3) -0.0597(10) -0.1431(6) 0.192(4) Uani 1 1 d DU . .
H25A H 0.1638 -0.1165 -0.1091 0.288 Uiso 1 1 calc R . .
H25B H 0.1836 -0.0963 -0.1683 0.288 Uiso 1 1 calc R . .
H25C H 0.1440 -0.0328 -0.1835 0.288 Uiso 1 1 calc R . .
C26 C 0.14676(18) 0.4581(6) 0.0091(4) 0.1134(18) Uani 1 1 d DU . .
H26A H 0.1203 0.4385 -0.0287 0.136 Uiso 0.60 1 calc PR A 1
H26B H 0.1442 0.5128 0.0475 0.136 Uiso 0.60 1 calc PR A 1
H26C H 0.1389 0.5108 0.0399 0.136 Uiso 0.40 1 d PR A 2
H26D H 0.1243 0.4406 -0.0426 0.136 Uiso 0.40 1 d PR A 2
C27 C 0.1648(3) 0.5290(13) -0.0375(8) 0.128(2) Uani 0.60 1 d PDU B 1
H27A H 0.1494 0.5998 -0.0602 0.153 Uiso 0.60 1 calc PR B 1
H27B H 0.1657 0.4815 -0.0809 0.153 Uiso 0.60 1 calc PR B 1
C28 C 0.2061(4) 0.5630(12) 0.0214(8) 0.141(3) Uani 0.60 1 d PDU B 1
H28A H 0.2185 0.4967 0.0567 0.169 Uiso 0.60 1 calc PR B 1
H28B H 0.2219 0.5837 -0.0074 0.169 Uiso 0.60 1 calc PR B 1
C29 C 0.2031(4) 0.6618(14) 0.0665(9) 0.154(4) Uani 0.60 1 d PDU B 1
H29A H 0.1926 0.7286 0.0315 0.231 Uiso 0.60 1 calc PR B 1
H29B H 0.2286 0.6815 0.1067 0.231 Uiso 0.60 1 calc PR B 1
H29C H 0.1860 0.6421 0.0918 0.231 Uiso 0.60 1 calc PR B 1
C27' C 0.1816(5) 0.5170(17) 0.0006(14) 0.131(2) Uani 0.40 1 d PDU B 2
H27C H 0.2046 0.4980 0.0491 0.158 Uiso 0.40 1 calc PR B 2
H27D H 0.1848 0.4762 -0.0429 0.158 Uiso 0.40 1 calc PR B 2
C28' C 0.1840(5) 0.6481(16) -0.0137(13) 0.141(3) Uani 0.40 1 d PDU B 2
H28C H 0.1788 0.6588 -0.0697 0.169 Uiso 0.40 1 calc PR B 2
H28D H 0.1631 0.6874 -0.0052 0.169 Uiso 0.40 1 calc PR B 2
C29' C 0.2210(6) 0.7108(19) 0.0350(14) 0.154(5) Uani 0.40 1 d PDU B 2
H29D H 0.2325 0.6767 0.0877 0.231 Uiso 0.40 1 calc PR B 2
H29E H 0.2157 0.7935 0.0388 0.231 Uiso 0.40 1 calc PR B 2
H29F H 0.2389 0.7028 0.0100 0.231 Uiso 0.40 1 calc PR B 2
C30 C 0.2155(2) 0.3193(8) 0.1938(5) 0.141(3) Uani 1 1 d D . .
H30A H 0.2315 0.2479 0.2081 0.169 Uiso 0.60 1 calc PR B 1
H30B H 0.2323 0.3848 0.1939 0.169 Uiso 0.60 1 calc PR B 1
H30D H 0.2402 0.3103 0.1907 0.169 Uiso 0.40 1 d PR B 2
H30C H 0.2128 0.2533 0.2245 0.169 Uiso 0.40 1 d PR B 2
C31 C 0.2010(6) 0.343(2) 0.2590(11) 0.198(5) Uani 0.50 1 d PDU B 1
H31A H 0.2225 0.3377 0.3117 0.237 Uiso 0.50 1 calc PR B 1
H31B H 0.1812 0.2848 0.2559 0.237 Uiso 0.50 1 calc PR B 1
C32 C 0.1832(7) 0.4712(19) 0.2432(18) 0.199(5) Uani 0.50 1 d PDU B 1
H32A H 0.1797 0.4962 0.1901 0.239 Uiso 0.50 1 calc PR B 1
H32B H 0.1575 0.4687 0.2438 0.239 Uiso 0.50 1 calc PR B 1
C33 C 0.2081(6) 0.564(3) 0.3041(15) 0.205(6) Uani 0.50 1 d PDU B 1
H33A H 0.2310 0.5267 0.3435 0.308 Uiso 0.50 1 calc PR B 1
H33B H 0.1930 0.5993 0.3299 0.308 Uiso 0.50 1 calc PR B 1
H33C H 0.2159 0.6250 0.2769 0.308 Uiso 0.50 1 calc PR B 1
C31' C 0.2202(5) 0.4285(17) 0.2438(12) 0.198(5) Uani 0.50 1 d PDU B 2
H31C H 0.2213 0.5002 0.2154 0.237 Uiso 0.50 1 calc PR B 2
H31D H 0.2431 0.4240 0.2943 0.237 Uiso 0.50 1 calc PR B 2
C32' C 0.1810(7) 0.421(2) 0.2558(17) 0.199(5) Uani 0.50 1 d PDU B 2
H32C H 0.1573 0.4150 0.2066 0.238 Uiso 0.50 1 calc PR B 2
H32D H 0.1813 0.3630 0.2953 0.238 Uiso 0.50 1 calc PR B 2
C33' C 0.1926(6) 0.551(2) 0.2887(17) 0.204(6) Uani 0.50 1 d PDU B 2
H33D H 0.2171 0.5493 0.3353 0.306 Uiso 0.50 1 calc PR B 2
H33E H 0.1726 0.5833 0.3028 0.306 Uiso 0.50 1 calc PR B 2
H33F H 0.1952 0.5996 0.2482 0.306 Uiso 0.50 1 calc PR B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.0559(2) 0.0836(3) 0.0937(3) 0.00292(18) 0.03455(18) -0.01007(16)
I1 0.0838(2) 0.0785(2) 0.0672(2) -0.00623(15) 0.03604(17) -0.00655(16)
S1 0.0517(5) 0.0470(6) 0.0491(5) 0.0022(4) 0.0222(4) -0.0056(4)
N1 0.0541(18) 0.0441(18) 0.0514(18) 0.0022(13) 0.0266(15) -0.0001(14)
N2 0.0574(19) 0.0427(18) 0.0512(19) 0.0012(14) 0.0264(15) -0.0033(14)
O1 0.0511(15) 0.0602(17) 0.0593(16) 0.0051(13) 0.0237(13) 0.0000(13)
O2 0.0706(18) 0.0557(17) 0.0598(16) -0.0021(13) 0.0245(14) -0.0209(14)
C1 0.056(2) 0.047(2) 0.046(2) 0.0021(17) 0.0233(17) -0.0028(18)
C2 0.054(2) 0.057(3) 0.062(2) 0.0044(19) 0.0263(19) -0.0026(19)
C3 0.062(3) 0.064(3) 0.056(2) 0.0079(19) 0.025(2) 0.009(2)
C4 0.060(2) 0.051(2) 0.046(2) 0.0044(17) 0.0248(18) 0.0064(18)
C5 0.076(3) 0.051(2) 0.058(2) 0.0075(19) 0.031(2) 0.004(2)
C6 0.100(4) 0.058(3) 0.072(3) 0.019(2) 0.035(3) 0.021(3)
C7 0.086(4) 0.084(4) 0.079(3) 0.020(3) 0.031(3) 0.035(3)
C8 0.059(3) 0.090(4) 0.081(3) 0.014(3) 0.026(2) 0.015(2)
C9 0.046(2) 0.041(2) 0.048(2) 0.0034(16) 0.0227(17) -0.0019(15)
C10 0.066(3) 0.051(2) 0.051(2) -0.0032(18) 0.029(2) -0.0102(19)
C11 0.092(3) 0.043(2) 0.085(3) -0.008(2) 0.059(3) -0.007(2)
C12 0.074(3) 0.048(2) 0.078(3) 0.010(2) 0.041(2) 0.010(2)
C13 0.058(2) 0.053(2) 0.056(2) 0.0092(19) 0.0237(19) -0.0024(19)
C14 0.094(3) 0.048(2) 0.058(3) -0.0068(19) 0.030(2) -0.009(2)
C15 0.051(2) 0.050(2) 0.051(2) 0.0023(17) 0.0254(18) -0.0014(17)
C16 0.074(3) 0.047(2) 0.054(2) 0.0041(18) 0.029(2) -0.0011(19)
C17 0.082(3) 0.052(3) 0.061(3) -0.006(2) 0.033(2) 0.000(2)
C18 0.061(3) 0.064(3) 0.057(3) 0.003(2) 0.028(2) 0.004(2)
C19 0.098(3) 0.062(3) 0.058(3) 0.013(2) 0.039(2) -0.004(2)
C20 0.095(3) 0.051(3) 0.059(3) 0.002(2) 0.037(2) -0.014(2)
C21 0.093(4) 0.091(4) 0.056(3) 0.000(2) 0.030(3) 0.012(3)
C22 0.094(5) 0.141(6) 0.179(7) -0.018(5) 0.086(5) -0.007(4)
C23 0.124(6) 0.182(8) 0.127(6) -0.023(5) 0.074(5) -0.019(6)
C24 0.199(9) 0.230(10) 0.138(7) -0.039(6) 0.095(7) 0.009(7)
C25 0.205(9) 0.230(10) 0.156(8) -0.007(7) 0.090(7) 0.005(8)
C26 0.102(4) 0.116(4) 0.143(5) 0.041(3) 0.071(3) -0.009(3)
C27 0.105(4) 0.131(4) 0.155(5) 0.044(4) 0.062(4) -0.013(4)
C28 0.110(5) 0.139(5) 0.166(5) 0.042(4) 0.051(4) -0.014(4)
C29 0.126(6) 0.166(7) 0.162(7) 0.014(6) 0.052(6) -0.006(6)
C27' 0.109(5) 0.131(5) 0.159(5) 0.045(4) 0.060(4) -0.016(4)
C28' 0.115(5) 0.139(5) 0.164(6) 0.041(5) 0.054(4) -0.013(4)
C29' 0.123(8) 0.151(8) 0.173(9) 0.027(8) 0.046(7) -0.020(7)
C30 0.084(4) 0.161(7) 0.132(6) -0.022(5) 0.000(4) -0.020(4)
C31 0.125(7) 0.252(14) 0.153(7) 0.012(8) -0.005(7) -0.037(8)
C32 0.124(7) 0.253(14) 0.154(7) 0.010(8) -0.007(6) -0.037(8)
C33 0.125(10) 0.256(14) 0.163(10) 0.009(9) -0.013(9) -0.051(10)
C31' 0.123(7) 0.254(14) 0.154(8) 0.010(8) -0.005(7) -0.037(8)
C32' 0.123(7) 0.255(14) 0.154(7) 0.011(8) -0.006(6) -0.036(8)
C33' 0.124(9) 0.257(14) 0.160(9) 0.012(9) -0.013(8) -0.039(10)

_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 C26 2.137(6) . ?
Sn1 C30 2.154(7) . ?
Sn1 C22 2.155(6) . ?
Sn1 C2 2.156(4) . ?
S1 O2 1.419(3) . ?
S1 O1 1.422(3) . ?
S1 N1 1.676(3) . ?
S1 C15 1.752(4) . ?
N1 C4 1.409(5) . ?
N1 C1 1.434(5) . ?
N2 C13 1.345(5) . ?
N2 C9 1.348(4) . ?
N2 C14 1.478(5) . ?
C1 C2 1.356(5) . ?
C1 C9 1.475(5) . ?
C2 C3 1.452(6) . ?
C3 C4 1.387(6) . ?
C3 C8 1.406(6) . ?
C4 C5 1.396(5) . ?
C5 C6 1.373(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.357(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.374(5) . ?
C10 C11 1.388(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.371(5) . ?
C15 C16 1.376(5) . ?
C16 C17 1.373(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(6) . ?
C18 C21 1.502(6) . ?
C19 C20 1.380(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.475(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.540(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.449(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.518(10) . ?
C26 C27' 1.531(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9479 . ?
C26 H26D 0.9915 . ?
C27 C28 1.526(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.417(14) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C27' C28' 1.506(17) . ?
C27' H27C 0.9700 . ?
C27' H27D 0.9700 . ?
C28' C29' 1.480(16) . ?
C28' H28C 0.9700 . ?
C28' H28D 0.9700 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30 C31' 1.498(15) . ?
C30 C31 1.528(17) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30D 0.9579 . ?
C30 H30C 0.9608 . ?
C31 C32 1.568(18) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.531(18) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C31' C32' 1.576(18) . ?
C31' H31C 0.9700 . ?
C31' H31D 0.9700 . ?
C32' C33' 1.574(18) . ?
C32' H32C 0.9700 . ?
C32' H32D 0.9700 . ?
C33' H33D 0.9600 . ?
C33' H33E 0.9600 . ?
C33' H33F 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
C26 Sn1 C30 116.4(3) . . ?
C26 Sn1 C22 108.6(3) . . ?
C30 Sn1 C22 108.1(3) . . ?
C26 Sn1 C2 112.00(18) . . ?
C30 Sn1 C2 103.8(3) . . ?
C22 Sn1 C2 107.5(2) . . ?
O2 S1 O1 120.63(17) . . ?
O2 S1 N1 106.35(17) . . ?
O1 S1 N1 104.72(15) . . ?
O2 S1 C15 108.14(17) . . ?
O1 S1 C15 110.38(17) . . ?
N1 S1 C15 105.51(17) . . ?
C4 N1 C1 106.6(3) . . ?
C4 N1 S1 123.3(2) . . ?
C1 N1 S1 125.0(2) . . ?
C13 N2 C9 121.2(3) . . ?
C13 N2 C14 117.9(3) . . ?
C9 N2 C14 120.9(3) . . ?
C2 C1 N1 110.6(3) . . ?
C2 C1 C9 125.7(3) . . ?
N1 C1 C9 123.6(3) . . ?
C1 C2 C3 105.8(3) . . ?
C1 C2 Sn1 130.1(3) . . ?
C3 C2 Sn1 124.1(3) . . ?
C4 C3 C8 118.9(4) . . ?
C4 C3 C2 109.3(3) . . ?
C8 C3 C2 131.7(4) . . ?
C3 C4 C5 122.5(4) . . ?
C3 C4 N1 107.6(3) . . ?
C5 C4 N1 129.9(4) . . ?
C6 C5 C4 117.1(4) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.4 . . ?
C5 C6 C7 121.1(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 121.6(5) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C3 118.8(5) . . ?
C7 C8 H8 120.6 . . ?
C3 C8 H8 120.6 . . ?
N2 C9 C10 119.0(3) . . ?
N2 C9 C1 118.8(3) . . ?
C10 C9 C1 121.9(3) . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.0(4) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N2 C13 C12 121.0(4) . . ?
N2 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 120.7(4) . . ?
C20 C15 S1 119.0(3) . . ?
C16 C15 S1 120.2(3) . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 121.5(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 117.7(4) . . ?
C17 C18 C21 122.3(4) . . ?
C19 C18 C21 120.0(4) . . ?
C18 C19 C20 122.3(4) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C15 C20 C19 118.4(4) . . ?
C15 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 Sn1 116.8(4) . . ?
C23 C22 H22A 108.1 . . ?
Sn1 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
Sn1 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C22 C23 C24 111.8(7) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 115.8(9) . . ?
C25 C24 H24A 108.3 . . ?
C23 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
C23 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C27' 27.9(8) . . ?
C27 C26 Sn1 124.6(7) . . ?
C27' C26 Sn1 103.7(8) . . ?
C27 C26 H26A 106.2 . . ?
C27' C26 H26A 133.5 . . ?
Sn1 C26 H26A 106.2 . . ?
C27 C26 H26B 106.2 . . ?
C27' C26 H26B 98.5 . . ?
Sn1 C26 H26B 106.2 . . ?
H26A C26 H26B 106.4 . . ?
C27 C26 H26C 109.3 . . ?
C27' C26 H26C 106.4 . . ?
Sn1 C26 H26C 111.2 . . ?
H26A C26 H26C 95.1 . . ?
H26B C26 H26C 11.3 . . ?
C27 C26 H26D 88.1 . . ?
C27' C26 H26D 114.3 . . ?
Sn1 C26 H26D 111.1 . . ?
H26A C26 H26D 20.2 . . ?
H26B C26 H26D 121.1 . . ?
H26C C26 H26D 109.9 . . ?
C26 C27 C28 107.0(9) . . ?
C26 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
C26 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
C29 C28 C27 107.8(13) . . ?
C29 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
C29 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C28' C27' C26 123.8(15) . . ?
C28' C27' H27C 106.4 . . ?
C26 C27' H27C 106.4 . . ?
C28' C27' H27D 106.4 . . ?
C26 C27' H27D 106.4 . . ?
H27C C27' H27D 106.4 . . ?
C29' C28' C27' 118.0(18) . . ?
C29' C28' H28C 107.8 . . ?
C27' C28' H28C 107.8 . . ?
C29' C28' H28D 107.8 . . ?
C27' C28' H28D 107.8 . . ?
H28C C28' H28D 107.1 . . ?
C28' C29' H29D 109.5 . . ?
C28' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C31' C30 C31 50.9(11) . . ?
C31' C30 Sn1 124.0(9) . . ?
C31 C30 Sn1 116.2(9) . . ?
C31' C30 H30A 127.7 . . ?
C31 C30 H30A 108.2 . . ?
Sn1 C30 H30A 108.2 . . ?
C31' C30 H30B 57.8 . . ?
C31 C30 H30B 108.2 . . ?
Sn1 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C31' C30 H30D 104.7 . . ?
C31 C30 H30D 137.2 . . ?
Sn1 C30 H30D 106.6 . . ?
H30A C30 H30D 54.9 . . ?
H30B C30 H30D 55.5 . . ?
C31' C30 H30C 106.8 . . ?
C31 C30 H30C 61.1 . . ?
Sn1 C30 H30C 106.7 . . ?
H30A C30 H30C 53.7 . . ?
H30B C30 H30C 144.3 . . ?
H30D C30 H30C 107.1 . . ?
C30 C31 C32 106.1(18) . . ?
C30 C31 H30C 38.3 . . ?
C32 C31 H30C 142.5 . . ?
C30 C31 H31A 110.5 . . ?
C32 C31 H31A 110.5 . . ?
H30C C31 H31A 97.2 . . ?
C30 C31 H31B 110.5 . . ?
C32 C31 H31B 110.5 . . ?
H30C C31 H31B 82.3 . . ?
H31A C31 H31B 108.7 . . ?
C33 C32 C31 114(2) . . ?
C33 C32 H32A 108.7 . . ?
C31 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C30 C31' C32' 99.3(15) . . ?
C30 C31' H31C 111.9 . . ?
C32' C31' H31C 111.9 . . ?
C30 C31' H31D 111.9 . . ?
C32' C31' H31D 111.9 . . ?
H31C C31' H31D 109.6 . . ?
C33' C32' C31' 83.0(11) . . ?
C33' C32' H32C 114.8 . . ?
C31' C32' H32C 114.8 . . ?
C33' C32' H32D 114.8 . . ?
C31' C32' H32D 114.8 . . ?
H32C C32' H32D 111.9 . . ?
C32' C33' H33D 109.5 . . ?
C32' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C32' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 N1 C4 -50.2(3) . . . . ?
O1 S1 N1 C4 -178.9(3) . . . . ?
C15 S1 N1 C4 64.5(3) . . . . ?
O2 S1 N1 C1 158.3(3) . . . . ?
O1 S1 N1 C1 29.5(3) . . . . ?
C15 S1 N1 C1 -87.0(3) . . . . ?
C4 N1 C1 C2 2.1(4) . . . . ?
S1 N1 C1 C2 157.6(3) . . . . ?
C4 N1 C1 C9 177.9(3) . . . . ?
S1 N1 C1 C9 -26.7(5) . . . . ?
N1 C1 C2 C3 -1.2(4) . . . . ?
C9 C1 C2 C3 -176.8(4) . . . . ?
N1 C1 C2 Sn1 177.4(3) . . . . ?
C9 C1 C2 Sn1 1.8(6) . . . . ?
C26 Sn1 C2 C1 -7.6(5) . . . . ?
C30 Sn1 C2 C1 118.7(4) . . . . ?
C22 Sn1 C2 C1 -126.9(4) . . . . ?
C26 Sn1 C2 C3 170.8(4) . . . . ?
C30 Sn1 C2 C3 -62.9(4) . . . . ?
C22 Sn1 C2 C3 51.6(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
Sn1 C2 C3 C4 -178.9(3) . . . . ?
C1 C2 C3 C8 179.5(5) . . . . ?
Sn1 C2 C3 C8 0.7(7) . . . . ?
C8 C3 C4 C5 1.0(6) . . . . ?
C2 C3 C4 C5 -179.3(4) . . . . ?
C8 C3 C4 N1 -178.2(4) . . . . ?
C2 C3 C4 N1 1.5(4) . . . . ?
C1 N1 C4 C3 -2.1(4) . . . . ?
S1 N1 C4 C3 -158.1(3) . . . . ?
C1 N1 C4 C5 178.7(4) . . . . ?
S1 N1 C4 C5 22.7(6) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
N1 C4 C5 C6 178.2(4) . . . . ?
C4 C5 C6 C7 0.6(7) . . . . ?
C5 C6 C7 C8 -0.7(8) . . . . ?
C6 C7 C8 C3 0.9(8) . . . . ?
C4 C3 C8 C7 -1.0(7) . . . . ?
C2 C3 C8 C7 179.4(5) . . . . ?
C13 N2 C9 C10 2.1(5) . . . . ?
C14 N2 C9 C10 -179.9(3) . . . . ?
C13 N2 C9 C1 -172.4(3) . . . . ?
C14 N2 C9 C1 5.6(5) . . . . ?
C2 C1 C9 N2 98.1(5) . . . . ?
N1 C1 C9 N2 -77.0(4) . . . . ?
C2 C1 C9 C10 -76.2(5) . . . . ?
N1 C1 C9 C10 108.7(4) . . . . ?
N2 C9 C10 C11 -0.5(5) . . . . ?
C1 C9 C10 C11 173.8(3) . . . . ?
C9 C10 C11 C12 -1.5(6) . . . . ?
C10 C11 C12 C13 1.9(6) . . . . ?
C9 N2 C13 C12 -1.7(5) . . . . ?
C14 N2 C13 C12 -179.7(4) . . . . ?
C11 C12 C13 N2 -0.4(6) . . . . ?
O2 S1 C15 C20 17.0(4) . . . . ?
O1 S1 C15 C20 150.9(3) . . . . ?
N1 S1 C15 C20 -96.5(3) . . . . ?
O2 S1 C15 C16 -163.2(3) . . . . ?
O1 S1 C15 C16 -29.3(4) . . . . ?
N1 S1 C15 C16 83.3(3) . . . . ?
C20 C15 C16 C17 2.0(6) . . . . ?
S1 C15 C16 C17 -177.8(3) . . . . ?
C15 C16 C17 C18 -1.2(7) . . . . ?
C16 C17 C18 C19 0.4(7) . . . . ?
C16 C17 C18 C21 179.1(4) . . . . ?
C17 C18 C19 C20 -0.3(7) . . . . ?
C21 C18 C19 C20 -179.1(4) . . . . ?
C16 C15 C20 C19 -1.9(6) . . . . ?
S1 C15 C20 C19 177.9(3) . . . . ?
C18 C19 C20 C15 1.1(7) . . . . ?
C26 Sn1 C22 C23 -87.7(7) . . . . ?
C30 Sn1 C22 C23 145.2(6) . . . . ?
C2 Sn1 C22 C23 33.7(7) . . . . ?
Sn1 C22 C23 C24 -177.6(6) . . . . ?
C22 C23 C24 C25 167.2(9) . . . . ?
C30 Sn1 C26 C27 84.4(9) . . . . ?
C22 Sn1 C26 C27 -37.8(9) . . . . ?
C2 Sn1 C26 C27 -156.4(8) . . . . ?
C30 Sn1 C26 C27' 64.0(11) . . . . ?
C22 Sn1 C26 C27' -58.1(11) . . . . ?
C2 Sn1 C26 C27' -176.7(10) . . . . ?
C27' C26 C27 C28 -11(2) . . . . ?
Sn1 C26 C27 C28 -57.7(14) . . . . ?
C26 C27 C28 C29 -79.3(15) . . . . ?
C27 C26 C27' C28' 60(2) . . . . ?
Sn1 C26 C27' C28' -157.6(19) . . . . ?
C26 C27' C28' C29' 134(2) . . . . ?
C26 Sn1 C30 C31' 22.8(13) . . . . ?
C22 Sn1 C30 C31' 145.2(12) . . . . ?
C2 Sn1 C30 C31' -100.8(12) . . . . ?
C26 Sn1 C30 C31 81.8(12) . . . . ?
C22 Sn1 C30 C31 -155.8(11) . . . . ?
C2 Sn1 C30 C31 -41.7(11) . . . . ?
C31' C30 C31 C32 44.1(15) . . . . ?
Sn1 C30 C31 C32 -69.7(18) . . . . ?
C30 C31 C32 C33 -108(2) . . . . ?
C31 C30 C31' C32' -31.4(14) . . . . ?
Sn1 C30 C31' C32' 66.6(19) . . . . ?
C30 C31' C32' C33' -168.6(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 957309'