# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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. 
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#  fide research purposes only. It may contain copyright material 
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data_FN03034O
_database_code_depnum_ccdc_archive 'CCDC 845990'
#TrackingRef 'web_deposit_cif_file_0_AkioKamimura_1316880209.
#FN03034(sttannolane).cif'


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H41 N O4 S Sn'
_chemical_formula_moiety         'C30 H41 N O4 S Sn'
_chemical_formula_weight         630.41
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_Int_Tables_number      1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.6061(8)
_cell_length_b                   9.5866(11)
_cell_length_c                   19.364(2)
_cell_angle_alpha                82.273(4)
_cell_angle_beta                 80.021(3)
_cell_angle_gamma                89.854(3)
_cell_volume                     1558.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12658
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      27.43
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652.00
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            15205
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^.
R-factor (gt) are based on F. The threshold expression of
F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).
;
_reflns_number_total             11512
_reflns_number_gt                9234
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1796
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11512
_refine_ls_number_parameters     678
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^)+(0.0711P)^2^+1.6641P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.950
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.023(2)
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 4483 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.00(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sn Sn -0.654 1.425
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 1.10890(5) 0.10401(4) 0.12206(3) 0.0698(2) Uani 1.0 1 d . . .
Sn2 Sn 0.58603(6) 0.43530(5) 0.74879(4) 0.0764(3) Uani 1.0 1 d . . .
S1 S 1.0726(3) 0.6190(3) 0.31566(12) 0.0651(5) Uani 1.0 1 d . . .
S2 S 0.6173(3) 1.0543(3) 0.55372(12) 0.0657(5) Uani 1.0 1 d . . .
O1 O 1.0693(8) 0.7486(6) 0.2712(4) 0.0737(16) Uani 1.0 1 d . . .
O2 O 1.1808(8) 0.6013(9) 0.3639(4) 0.0826(18) Uani 1.0 1 d . . .
O3 O 0.7426(8) 0.4429(11) 0.2012(6) 0.118(4) Uani 1.0 1 d . . .
O4 O 0.7954(7) 0.2527(8) 0.2700(5) 0.089(2) Uani 1.0 1 d . . .
O5 O 0.5100(8) 1.0639(9) 0.5041(4) 0.087(2) Uani 1.0 1 d . . .
O6 O 0.6199(9) 1.1613(7) 0.5980(4) 0.0783(18) Uani 1.0 1 d . . .
O7 O 0.9456(9) 0.8210(12) 0.6661(6) 0.120(4) Uani 1.0 1 d . . .
O8 O 0.8974(7) 0.6599(8) 0.6010(5) 0.086(2) Uani 1.0 1 d . . .
N1 N 1.1117(9) 0.4988(10) 0.2641(4) 0.0714(19) Uani 1.0 1 d . . .
N2 N 0.5794(8) 0.9041(8) 0.6059(4) 0.0608(15) Uani 1.0 1 d . . .
C1 C 0.4155(13) 0.4495(17) 0.4733(7) 0.104(4) Uani 1.0 1 d . . .
C2 C 0.5793(13) 0.5023(16) 0.4379(6) 0.089(4) Uani 1.0 1 d . . .
C3 C 0.7120(12) 0.4500(12) 0.4641(5) 0.079(3) Uani 1.0 1 d . . .
C4 C 0.8617(12) 0.4913(12) 0.4289(6) 0.075(3) Uani 1.0 1 d . . .
C5 C 0.8816(10) 0.5793(10) 0.3651(4) 0.0615(18) Uani 1.0 1 d . . .
C6 C 0.7517(10) 0.6322(10) 0.3384(5) 0.072(3) Uani 1.0 1 d . . .
C7 C 0.6031(11) 0.5902(11) 0.3746(6) 0.075(3) Uani 1.0 1 d . . .
C8 C 1.6122(16) 0.6954(15) -0.0303(8) 0.107(4) Uani 1.0 1 d . . .
C9 C 1.4728(14) 0.6451(12) 0.0265(6) 0.077(3) Uani 1.0 1 d . . .
C10 C 1.4944(11) 0.5738(11) 0.0908(6) 0.072(3) Uani 1.0 1 d . . .
C11 C 1.3692(10) 0.5327(10) 0.1450(5) 0.066(2) Uani 1.0 1 d . . .
C12 C 1.2162(10) 0.5646(10) 0.1354(5) 0.0599(18) Uani 1.0 1 d . . .
C13 C 1.1955(11) 0.6376(9) 0.0722(5) 0.061(2) Uani 1.0 1 d . . .
C14 C 1.3229(13) 0.6775(10) 0.0186(5) 0.077(3) Uani 1.0 1 d . . .
C15 C 1.0714(9) 0.5122(9) 0.1920(4) 0.0572(17) Uani 1.0 1 d . . .
C16 C 1.0125(9) 0.3598(9) 0.1869(4) 0.0548(16) Uani 1.0 1 d . . .
C17 C 1.1064(9) 0.2764(8) 0.2345(5) 0.0562(16) Uani 1.0 1 d . . .
C18 C 1.1291(11) 0.3474(12) 0.2939(6) 0.078(3) Uani 1.0 1 d . . .
C19 C 0.8355(10) 0.3586(10) 0.2201(5) 0.068(2) Uani 1.0 1 d . . .
C20 C 0.6273(13) 0.2331(15) 0.3018(9) 0.120(5) Uani 1.0 1 d . . .
C21 C 0.5036(15) -0.1337(14) 0.2168(9) 0.111(5) Uani 1.0 1 d . . .
C22 C 0.6550(12) -0.1469(11) 0.1679(7) 0.084(3) Uani 1.0 1 d . . .
C23 C 0.7769(11) -0.0396(9) 0.1714(6) 0.073(3) Uani 1.0 1 d . . .
C24 C 0.9333(11) -0.0586(10) 0.1233(6) 0.078(3) Uani 1.0 1 d . . .
C25 C 1.3141(14) 0.0838(17) 0.0452(8) 0.106(4) Uani 1.0 1 d . . .
C26 C 1.4465(14) 0.1781(18) 0.0427(8) 0.112(5) Uani 1.0 1 d . . .
C27 C 1.598(2) 0.149(3) -0.0091(12) 0.178(11) Uani 1.0 1 d . . .
C28 C 1.713(3) 0.241(4) -0.0166(18) 0.251(17) Uani 1.0 1 d . . .
C29 C 1.0260(12) 0.3196(9) 0.1120(5) 0.069(2) Uani 1.0 1 d . . .
C30 C 1.1626(10) 0.1481(9) 0.2198(5) 0.068(2) Uani 1.0 1 d . . .
C31 C 1.2739(13) 0.9713(17) 0.3964(7) 0.102(4) Uani 1.0 1 d . . .
C32 C 1.1096(13) 1.0078(12) 0.4336(6) 0.071(3) Uani 1.0 1 d . . .
C33 C 1.0894(11) 1.0589(14) 0.4952(6) 0.085(3) Uani 1.0 1 d . . .
C34 C 0.9380(12) 1.0819(12) 0.5311(5) 0.078(3) Uani 1.0 1 d . . .
C35 C 0.8066(10) 1.0438(10) 0.5045(5) 0.0642(19) Uani 1.0 1 d . . .
C36 C 0.8301(12) 0.9854(12) 0.4401(5) 0.076(3) Uani 1.0 1 d . . .
C37 C 0.9769(11) 0.9667(12) 0.4060(5) 0.076(3) Uani 1.0 1 d . . .
C38 C 0.0603(14) 0.9464(15) 0.8938(7) 0.107(4) Uani 1.0 1 d . . .
C39 C 0.2071(15) 0.9281(12) 0.8367(6) 0.078(3) Uani 1.0 1 d . . .
C40 C 0.1895(11) 0.8825(13) 0.7760(6) 0.078(3) Uani 1.0 1 d . . .
C41 C 0.3180(10) 0.8677(9) 0.7231(5) 0.067(2) Uani 1.0 1 d . . .
C42 C 0.4700(10) 0.9024(10) 0.7330(5) 0.0616(19) Uani 1.0 1 d . . .
C43 C 0.4858(12) 0.9498(10) 0.7948(5) 0.066(3) Uani 1.0 1 d . . .
C44 C 0.3567(13) 0.9617(10) 0.8474(5) 0.074(3) Uani 1.0 1 d . . .
C45 C 0.6156(9) 0.8823(8) 0.6783(4) 0.0553(16) Uani 1.0 1 d . . .
C46 C 0.6791(9) 0.7306(8) 0.6834(4) 0.0557(16) Uani 1.0 1 d . . .
C47 C 0.5858(9) 0.6602(9) 0.6357(5) 0.0619(18) Uani 1.0 1 d . . .
C48 C 0.5611(11) 0.7759(11) 0.5765(5) 0.069(3) Uani 1.0 1 d . . .
C49 C 0.8549(10) 0.7463(10) 0.6505(5) 0.070(2) Uani 1.0 1 d . . .
C50 C 1.0624(14) 0.6637(17) 0.5684(8) 0.119(5) Uani 1.0 1 d . . .
C51 C 0.6670(13) 0.6443(11) 0.7577(5) 0.074(3) Uani 1.0 1 d . . .
C52 C 0.5303(10) 0.5324(10) 0.6510(5) 0.072(3) Uani 1.0 1 d . . .
C53 C 1.1954(16) 0.2514(17) 0.6541(10) 0.127(5) Uani 1.0 1 d . . .
C54 C 1.0436(13) 0.2110(11) 0.7039(7) 0.088(3) Uani 1.0 1 d . . .
C55 C 0.9174(12) 0.3209(10) 0.6995(6) 0.081(3) Uani 1.0 1 d . . .
C56 C 0.7613(12) 0.2794(10) 0.7452(6) 0.082(3) Uani 1.0 1 d . . .
C57 C 0.3796(18) 0.3681(16) 0.8260(9) 0.115(5) Uani 1.0 1 d . . .
C58 C 0.2600(18) 0.4742(13) 0.8361(10) 0.130(6) Uani 1.0 1 d . . .
C59 C 0.1257(17) 0.4251(15) 0.8952(11) 0.125(6) Uani 1.0 1 d . . .
C60 C -0.001(3) 0.529(3) 0.9002(16) 0.202(11) Uani 1.0 1 d . . .
H1A H 0.3760 0.5048 0.5101 0.1250 Uiso 1.0 1 calc R . .
H1B H 0.4199 0.3526 0.4934 0.1250 Uiso 1.0 1 calc R . .
H1C H 0.3468 0.4574 0.4389 0.1250 Uiso 1.0 1 calc R . .
H3 H 0.6996 0.3868 0.5056 0.0953 Uiso 1.0 1 calc R . .
H4 H 0.9494 0.4598 0.4481 0.0906 Uiso 1.0 1 calc R . .
H6 H 0.7640 0.6950 0.2968 0.0864 Uiso 1.0 1 calc R . .
H7 H 0.5157 0.6226 0.3554 0.0902 Uiso 1.0 1 calc R . .
H8A H 1.6180 0.6402 -0.0685 0.1284 Uiso 1.0 1 calc R . .
H8B H 1.7075 0.6854 -0.0108 0.1284 Uiso 1.0 1 calc R . .
H8C H 1.5995 0.7927 -0.0477 0.1284 Uiso 1.0 1 calc R . .
H10 H 1.5964 0.5526 0.0980 0.0870 Uiso 1.0 1 calc R . .
H11 H 1.3874 0.4840 0.1876 0.0798 Uiso 1.0 1 calc R . .
H13 H 1.0941 0.6609 0.0649 0.0736 Uiso 1.0 1 calc R . .
H14 H 1.3050 0.7276 -0.0238 0.0927 Uiso 1.0 1 calc R . .
H15 H 0.9850 0.5782 0.1888 0.0687 Uiso 1.0 1 calc R . .
H18A H 1.2330 0.3306 0.3060 0.0936 Uiso 1.0 1 calc R . .
H18B H 1.0493 0.3186 0.3353 0.0936 Uiso 1.0 1 calc R . .
H20A H 0.5689 0.2086 0.2670 0.1437 Uiso 1.0 1 calc R . .
H20B H 0.5879 0.3189 0.3180 0.1437 Uiso 1.0 1 calc R . .
H20C H 0.6156 0.1589 0.3410 0.1437 Uiso 1.0 1 calc R . .
H21A H 0.4678 -0.0388 0.2097 0.1329 Uiso 1.0 1 calc R . .
H21B H 0.5195 -0.1568 0.2649 0.1329 Uiso 1.0 1 calc R . .
H21C H 0.4258 -0.1970 0.2075 0.1329 Uiso 1.0 1 calc R . .
H22A H 0.6962 -0.2399 0.1791 0.1008 Uiso 1.0 1 calc R . .
H22B H 0.6345 -0.1385 0.1198 0.1008 Uiso 1.0 1 calc R . .
H23A H 0.7946 -0.0451 0.2198 0.0870 Uiso 1.0 1 calc R . .
H23B H 0.7379 0.0534 0.1580 0.0870 Uiso 1.0 1 calc R . .
H24A H 0.9141 -0.0595 0.0754 0.0940 Uiso 1.0 1 calc R . .
H24B H 0.9752 -0.1494 0.1386 0.0940 Uiso 1.0 1 calc R . .
H25A H 1.3502 -0.0120 0.0533 0.1270 Uiso 1.0 1 calc R . .
H25B H 1.2833 0.0967 -0.0011 0.1270 Uiso 1.0 1 calc R . .
H26A H 1.4716 0.1724 0.0899 0.1342 Uiso 1.0 1 calc R . .
H26B H 1.4145 0.2737 0.0294 0.1342 Uiso 1.0 1 calc R . .
H27A H 1.6361 0.0574 0.0072 0.2135 Uiso 1.0 1 calc R . .
H27B H 1.5704 0.1449 -0.0552 0.2135 Uiso 1.0 1 calc R . .
H28A H 1.7545 0.2348 0.0267 0.3013 Uiso 1.0 1 calc R . .
H28B H 1.6752 0.3336 -0.0279 0.3013 Uiso 1.0 1 calc R . .
H28C H 1.7954 0.2208 -0.0542 0.3013 Uiso 1.0 1 calc R . .
H29A H 1.1008 0.3814 0.0785 0.0829 Uiso 1.0 1 calc R . .
H29B H 0.9244 0.3245 0.0967 0.0829 Uiso 1.0 1 calc R . .
H30 H 1.2170 0.0884 0.2488 0.0819 Uiso 1.0 1 calc R . .
H31A H 1.2779 0.8720 0.3940 0.1224 Uiso 1.0 1 calc R . .
H31B H 1.3520 0.9972 0.4225 0.1224 Uiso 1.0 1 calc R . .
H31C H 1.2946 1.0219 0.3494 0.1224 Uiso 1.0 1 calc R . .
H33 H 1.1769 1.0795 0.5146 0.1023 Uiso 1.0 1 calc R . .
H34 H 0.9252 1.1225 0.5726 0.0935 Uiso 1.0 1 calc R . .
H36 H 0.7436 0.9600 0.4214 0.0911 Uiso 1.0 1 calc R . .
H37 H 0.9915 0.9266 0.3643 0.0907 Uiso 1.0 1 calc R . .
H38A H 0.0686 0.8864 0.9368 0.1288 Uiso 1.0 1 calc R . .
H38B H -0.0334 0.9213 0.8773 0.1288 Uiso 1.0 1 calc R . .
H38C H 0.0550 1.0427 0.9025 0.1288 Uiso 1.0 1 calc R . .
H40 H 0.0888 0.8601 0.7691 0.0940 Uiso 1.0 1 calc R . .
H41 H 0.3031 0.8351 0.6815 0.0804 Uiso 1.0 1 calc R . .
H43 H 0.5857 0.9747 0.8018 0.0794 Uiso 1.0 1 calc R . .
H44 H 0.3706 0.9921 0.8896 0.0883 Uiso 1.0 1 calc R . .
H45 H 0.6996 0.9485 0.6818 0.0663 Uiso 1.0 1 calc R . .
H48A H 0.6393 0.7716 0.5343 0.0831 Uiso 1.0 1 calc R . .
H48B H 0.4566 0.7682 0.5648 0.0831 Uiso 1.0 1 calc R . .
H50A H 1.1163 0.5894 0.5923 0.1433 Uiso 1.0 1 calc R . .
H50B H 1.1091 0.7528 0.5717 0.1433 Uiso 1.0 1 calc R . .
H50C H 1.0711 0.6513 0.5195 0.1433 Uiso 1.0 1 calc R . .
H51A H 0.5929 0.6867 0.7921 0.0883 Uiso 1.0 1 calc R . .
H51B H 0.7692 0.6406 0.7725 0.0883 Uiso 1.0 1 calc R . .
H52 H 0.4734 0.4888 0.6229 0.0859 Uiso 1.0 1 calc R . .
H53A H 1.2081 0.3520 0.6463 0.1523 Uiso 1.0 1 calc R . .
H53B H 1.1930 0.2175 0.6099 0.1523 Uiso 1.0 1 calc R . .
H53C H 1.2821 0.2105 0.6743 0.1523 Uiso 1.0 1 calc R . .
H54A H 1.0646 0.1955 0.7520 0.1058 Uiso 1.0 1 calc R . .
H54B H 1.0039 0.1229 0.6936 0.1058 Uiso 1.0 1 calc R . .
H55A H 0.9550 0.4071 0.7128 0.0974 Uiso 1.0 1 calc R . .
H55B H 0.9022 0.3409 0.6507 0.0974 Uiso 1.0 1 calc R . .
H56A H 0.7791 0.2501 0.7931 0.0981 Uiso 1.0 1 calc R . .
H56B H 0.7201 0.1981 0.7289 0.0981 Uiso 1.0 1 calc R . .
H57A H 0.3325 0.2871 0.8118 0.1381 Uiso 1.0 1 calc R . .
H57B H 0.4123 0.3377 0.8710 0.1381 Uiso 1.0 1 calc R . .
H58A H 0.2189 0.4983 0.7925 0.1563 Uiso 1.0 1 calc R . .
H58B H 0.3082 0.5585 0.8465 0.1563 Uiso 1.0 1 calc R . .
H59A H 0.0832 0.3363 0.8871 0.1502 Uiso 1.0 1 calc R . .
H59B H 0.1648 0.4094 0.9396 0.1502 Uiso 1.0 1 calc R . .
H60A H -0.0136 0.5697 0.8535 0.2423 Uiso 1.0 1 calc R . .
H60B H 0.0269 0.6020 0.9257 0.2423 Uiso 1.0 1 calc R . .
H60C H -0.0977 0.4836 0.9247 0.2423 Uiso 1.0 1 calc R . .


loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sn1 0.0657(4) 0.0741(4) 0.0693(4) 0.0029(3) -0.0018(3) -0.0211(3)
Sn2 0.0747(4) 0.0625(4) 0.0844(5) 0.0037(3) 0.0025(4) -0.0041(3)
S1 0.0664(11) 0.0740(13) 0.0568(12) -0.0019(9) -0.0081(10) -0.0196(10)
S2 0.0665(11) 0.0724(13) 0.0553(12) 0.0057(9) -0.0078(9) -0.0021(9)
O1 0.093(5) 0.051(3) 0.076(4) -0.009(3) -0.004(4) -0.018(3)
O2 0.078(4) 0.108(6) 0.070(4) -0.002(4) -0.024(4) -0.031(4)
O3 0.065(4) 0.128(7) 0.147(8) 0.026(4) -0.018(5) 0.032(6)
O4 0.060(4) 0.092(5) 0.101(6) 0.006(3) 0.008(4) 0.006(4)
O5 0.074(4) 0.122(6) 0.063(4) 0.016(4) -0.022(3) 0.012(4)
O6 0.091(5) 0.062(4) 0.074(5) 0.004(3) 0.005(4) -0.008(3)
O7 0.062(4) 0.165(9) 0.147(8) -0.013(5) -0.019(5) -0.075(7)
O8 0.061(4) 0.089(5) 0.108(6) -0.000(3) 0.006(4) -0.035(4)
N1 0.064(4) 0.104(6) 0.044(4) 0.015(4) -0.007(3) -0.004(4)
N2 0.071(4) 0.066(4) 0.046(4) -0.006(3) -0.015(3) -0.005(3)
C1 0.069(6) 0.157(12) 0.076(7) 0.013(7) 0.005(6) 0.000(7)
C2 0.056(6) 0.151(12) 0.055(6) 0.015(6) 0.001(5) -0.002(6)
C3 0.087(6) 0.097(7) 0.047(5) 0.020(5) -0.003(5) 0.003(5)
C4 0.065(5) 0.103(8) 0.055(5) 0.020(5) -0.007(4) -0.002(5)
C5 0.065(5) 0.076(6) 0.044(4) 0.007(4) -0.006(4) -0.015(4)
C6 0.071(5) 0.085(6) 0.056(5) 0.017(4) -0.009(4) 0.003(4)
C7 0.071(6) 0.086(7) 0.070(6) 0.014(5) -0.017(5) -0.010(5)
C8 0.109(9) 0.098(9) 0.095(9) 0.003(7) 0.020(7) 0.001(7)
C9 0.085(7) 0.069(6) 0.068(6) -0.003(5) 0.009(5) -0.008(5)
C10 0.059(5) 0.075(6) 0.079(6) 0.004(4) -0.002(5) -0.008(5)
C11 0.060(5) 0.078(6) 0.061(5) 0.004(4) -0.011(4) -0.009(4)
C12 0.064(5) 0.067(5) 0.049(4) 0.003(4) -0.010(4) -0.010(4)
C13 0.072(5) 0.054(5) 0.056(5) 0.005(4) -0.011(4) -0.001(4)
C14 0.105(7) 0.064(6) 0.058(5) -0.000(5) -0.009(5) 0.000(4)
C15 0.053(4) 0.070(5) 0.049(4) 0.009(3) -0.006(4) -0.014(4)
C16 0.052(4) 0.070(5) 0.044(4) 0.002(3) -0.009(3) -0.010(3)
C17 0.059(4) 0.056(4) 0.054(4) 0.003(3) -0.006(4) -0.011(3)
C18 0.060(5) 0.106(8) 0.067(6) 0.024(5) -0.014(5) -0.001(5)
C19 0.058(4) 0.073(5) 0.073(6) 0.003(4) -0.017(4) -0.003(4)
C20 0.066(6) 0.107(9) 0.166(14) -0.008(6) 0.023(8) 0.002(9)
C21 0.098(8) 0.087(8) 0.132(11) 0.001(6) 0.014(8) -0.004(7)
C22 0.084(6) 0.073(6) 0.092(7) -0.001(5) -0.008(6) -0.011(5)
C23 0.080(6) 0.060(5) 0.076(6) 0.002(4) -0.003(5) -0.017(4)
C24 0.080(6) 0.058(5) 0.097(8) 0.000(4) -0.006(6) -0.023(5)
C25 0.081(7) 0.136(11) 0.102(9) 0.018(7) 0.008(7) -0.054(9)
C26 0.080(7) 0.147(13) 0.099(9) -0.015(7) 0.001(7) -0.004(8)
C27 0.088(10) 0.27(3) 0.146(17) -0.044(14) 0.012(11) 0.025(17)
C28 0.098(13) 0.31(4) 0.30(4) -0.002(18) 0.032(17) 0.05(3)
C29 0.091(6) 0.060(5) 0.061(5) -0.002(4) -0.025(5) -0.008(4)
C30 0.068(5) 0.069(5) 0.066(5) 0.016(4) -0.005(4) -0.011(4)
C31 0.072(6) 0.149(12) 0.077(7) 0.008(7) 0.010(6) -0.017(7)
C32 0.071(6) 0.077(6) 0.061(6) 0.002(5) -0.008(5) -0.004(5)
C33 0.066(6) 0.127(10) 0.066(6) -0.014(5) -0.012(5) -0.021(6)
C34 0.082(6) 0.100(7) 0.055(5) -0.013(5) -0.009(5) -0.026(5)
C35 0.062(5) 0.077(6) 0.052(5) -0.003(4) -0.004(4) -0.008(4)
C36 0.076(6) 0.108(8) 0.047(5) -0.020(5) -0.020(5) -0.009(5)
C37 0.079(6) 0.099(7) 0.051(5) 0.004(5) -0.009(5) -0.022(5)
C38 0.088(8) 0.118(10) 0.099(9) 0.033(7) 0.028(7) -0.014(7)
C39 0.086(7) 0.075(7) 0.065(6) 0.020(5) -0.000(5) -0.003(5)
C40 0.055(5) 0.103(8) 0.074(6) 0.011(5) -0.004(5) -0.009(6)
C41 0.067(5) 0.070(5) 0.068(5) 0.004(4) -0.012(4) -0.023(4)
C42 0.061(5) 0.068(5) 0.053(5) 0.002(4) -0.005(4) -0.008(4)
C43 0.084(6) 0.056(5) 0.062(5) -0.011(4) -0.018(5) -0.014(4)
C44 0.110(7) 0.058(5) 0.053(5) -0.004(5) -0.008(5) -0.014(4)
C45 0.064(4) 0.052(4) 0.050(4) -0.003(3) -0.009(4) -0.007(3)
C46 0.064(4) 0.056(4) 0.049(4) 0.001(3) -0.012(4) -0.012(3)
C47 0.057(4) 0.070(5) 0.059(5) -0.003(4) -0.007(4) -0.016(4)
C48 0.069(5) 0.093(7) 0.051(5) -0.010(4) -0.014(4) -0.020(4)
C49 0.055(4) 0.084(6) 0.075(6) 0.005(4) -0.016(4) -0.023(5)
C50 0.073(7) 0.140(12) 0.131(12) 0.004(7) 0.028(8) -0.028(9)
C51 0.086(6) 0.079(6) 0.058(5) 0.015(5) -0.019(5) -0.009(4)
C52 0.066(5) 0.078(6) 0.073(6) -0.019(4) -0.006(5) -0.027(5)
C53 0.100(9) 0.128(12) 0.147(14) -0.001(8) 0.008(9) -0.037(10)
C54 0.083(6) 0.072(6) 0.109(9) 0.013(5) -0.014(6) -0.017(6)
C55 0.086(6) 0.064(6) 0.094(7) 0.001(5) -0.015(6) -0.011(5)
C56 0.084(6) 0.059(5) 0.094(7) 0.010(4) 0.006(6) -0.009(5)
C57 0.125(11) 0.094(9) 0.114(11) 0.002(8) 0.004(9) 0.002(8)
C58 0.124(10) 0.063(7) 0.171(15) 0.019(6) 0.044(10) 0.009(8)
C59 0.095(9) 0.077(8) 0.185(17) 0.009(7) 0.014(10) 0.000(9)
C60 0.104(12) 0.24(3) 0.24(3) 0.034(14) 0.016(15) -0.04(3)

#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'


#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 C24 2.169(10) yes . .
Sn1 C25 2.130(12) yes . .
Sn1 C29 2.180(9) yes . .
Sn1 C30 2.121(10) yes . .
Sn2 C51 2.162(11) yes . .
Sn2 C52 2.126(10) yes . .
Sn2 C56 2.120(10) yes . .
Sn2 C57 2.152(14) yes . .
S1 O1 1.417(7) yes . .
S1 O2 1.423(8) yes . .
S1 N1 1.621(9) yes . .
S1 C5 1.767(8) yes . .
S2 O5 1.439(8) yes . .
S2 O6 1.425(8) yes . .
S2 N2 1.642(7) yes . .
S2 C35 1.749(8) yes . .
O3 C19 1.202(13) yes . .
O4 C19 1.306(11) yes . .
O4 C20 1.472(13) yes . .
O7 C49 1.165(15) yes . .
O8 C49 1.353(13) yes . .
O8 C50 1.448(13) yes . .
N1 C15 1.485(11) yes . .
N1 C18 1.505(14) yes . .
N2 C45 1.476(11) yes . .
N2 C48 1.441(13) yes . .
C1 C2 1.513(15) yes . .
C2 C3 1.393(16) yes . .
C2 C7 1.375(15) yes . .
C3 C4 1.381(14) yes . .
C4 C5 1.384(13) yes . .
C5 C6 1.378(13) yes . .
C6 C7 1.380(12) yes . .
C8 C9 1.511(16) yes . .
C9 C10 1.380(15) yes . .
C9 C14 1.356(17) yes . .
C10 C11 1.384(12) yes . .
C11 C12 1.389(12) yes . .
C12 C13 1.366(12) yes . .
C12 C15 1.546(10) yes . .
C13 C14 1.388(13) yes . .
C15 C16 1.569(12) yes . .
C16 C17 1.482(11) yes . .
C16 C19 1.547(11) yes . .
C16 C29 1.535(13) yes . .
C17 C18 1.455(15) yes . .
C17 C30 1.368(12) yes . .
C21 C22 1.489(17) yes . .
C22 C23 1.487(15) yes . .
C23 C24 1.524(13) yes . .
C25 C26 1.45(2) yes . .
C26 C27 1.55(3) yes . .
C27 C28 1.30(4) yes . .
C31 C32 1.534(15) yes . .
C32 C33 1.334(17) yes . .
C32 C37 1.420(16) yes . .
C33 C34 1.398(14) yes . .
C34 C35 1.389(14) yes . .
C35 C36 1.417(14) yes . .
C36 C37 1.343(14) yes . .
C38 C39 1.554(17) yes . .
C39 C40 1.340(17) yes . .
C39 C44 1.384(17) yes . .
C40 C41 1.393(13) yes . .
C41 C42 1.402(13) yes . .
C42 C43 1.364(14) yes . .
C42 C45 1.525(11) yes . .
C43 C44 1.387(13) yes . .
C45 C46 1.549(11) yes . .
C46 C47 1.542(13) yes . .
C46 C49 1.535(11) yes . .
C46 C51 1.547(12) yes . .
C47 C48 1.526(13) yes . .
C47 C52 1.294(13) yes . .
C53 C54 1.501(17) yes . .
C54 C55 1.516(15) yes . .
C55 C56 1.498(14) yes . .
C57 C58 1.45(2) yes . .
C58 C59 1.51(3) yes . .
C59 C60 1.47(3) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C24 Sn1 C25 111.6(5) yes . . .
C24 Sn1 C29 115.8(4) yes . . .
C24 Sn1 C30 118.7(4) yes . . .
C25 Sn1 C29 110.8(5) yes . . .
C25 Sn1 C30 112.9(5) yes . . .
C29 Sn1 C30 84.5(4) yes . . .
C51 Sn2 C52 84.1(4) yes . . .
C51 Sn2 C56 115.4(4) yes . . .
C51 Sn2 C57 112.3(5) yes . . .
C52 Sn2 C56 117.7(4) yes . . .
C52 Sn2 C57 112.8(5) yes . . .
C56 Sn2 C57 111.8(5) yes . . .
O1 S1 O2 120.0(5) yes . . .
O1 S1 N1 106.7(4) yes . . .
O1 S1 C5 108.9(4) yes . . .
O2 S1 N1 106.4(5) yes . . .
O2 S1 C5 107.4(4) yes . . .
N1 S1 C5 106.7(5) yes . . .
O5 S2 O6 119.7(5) yes . . .
O5 S2 N2 107.4(5) yes . . .
O5 S2 C35 106.5(4) yes . . .
O6 S2 N2 107.2(4) yes . . .
O6 S2 C35 108.3(5) yes . . .
N2 S2 C35 107.1(4) yes . . .
C19 O4 C20 118.0(9) yes . . .
C49 O8 C50 116.7(10) yes . . .
S1 N1 C15 122.9(7) yes . . .
S1 N1 C18 121.0(7) yes . . .
C15 N1 C18 111.8(8) yes . . .
S2 N2 C45 122.2(6) yes . . .
S2 N2 C48 120.4(6) yes . . .
C45 N2 C48 114.2(7) yes . . .
C1 C2 C3 120.7(11) yes . . .
C1 C2 C7 121.1(10) yes . . .
C3 C2 C7 117.8(9) yes . . .
C2 C3 C4 120.6(9) yes . . .
C3 C4 C5 120.2(10) yes . . .
S1 C5 C4 120.4(7) yes . . .
S1 C5 C6 119.6(6) yes . . .
C4 C5 C6 120.0(8) yes . . .
C5 C6 C7 118.9(8) yes . . .
C2 C7 C6 122.5(10) yes . . .
C8 C9 C10 121.0(11) yes . . .
C8 C9 C14 121.5(10) yes . . .
C10 C9 C14 117.3(9) yes . . .
C9 C10 C11 122.1(9) yes . . .
C10 C11 C12 119.7(9) yes . . .
C11 C12 C13 118.0(8) yes . . .
C11 C12 C15 121.8(7) yes . . .
C13 C12 C15 120.1(8) yes . . .
C12 C13 C14 121.3(9) yes . . .
C9 C14 C13 121.6(9) yes . . .
N1 C15 C12 110.8(7) yes . . .
N1 C15 C16 103.1(7) yes . . .
C12 C15 C16 113.8(7) yes . . .
C15 C16 C17 99.9(7) yes . . .
C15 C16 C19 103.7(7) yes . . .
C15 C16 C29 116.2(6) yes . . .
C17 C16 C19 111.7(6) yes . . .
C17 C16 C29 116.4(7) yes . . .
C19 C16 C29 108.2(8) yes . . .
C16 C17 C18 112.6(8) yes . . .
C16 C17 C30 120.4(8) yes . . .
C18 C17 C30 127.0(9) yes . . .
N1 C18 C17 101.0(8) yes . . .
O3 C19 O4 122.9(8) yes . . .
O3 C19 C16 124.3(8) yes . . .
O4 C19 C16 112.7(7) yes . . .
C21 C22 C23 113.6(11) yes . . .
C22 C23 C24 112.8(9) yes . . .
Sn1 C24 C23 113.8(7) yes . . .
Sn1 C25 C26 117.5(11) yes . . .
C25 C26 C27 115.4(16) yes . . .
C26 C27 C28 116(3) yes . . .
Sn1 C29 C16 104.1(6) yes . . .
Sn1 C30 C17 110.7(7) yes . . .
C31 C32 C33 121.4(11) yes . . .
C31 C32 C37 117.8(10) yes . . .
C33 C32 C37 120.1(10) yes . . .
C32 C33 C34 120.7(11) yes . . .
C33 C34 C35 119.9(10) yes . . .
S2 C35 C34 120.2(7) yes . . .
S2 C35 C36 121.0(8) yes . . .
C34 C35 C36 118.6(8) yes . . .
C35 C36 C37 120.4(10) yes . . .
C32 C37 C36 120.1(10) yes . . .
C38 C39 C40 120.2(11) yes . . .
C38 C39 C44 120.4(11) yes . . .
C40 C39 C44 119.4(10) yes . . .
C39 C40 C41 121.8(10) yes . . .
C40 C41 C42 119.3(9) yes . . .
C41 C42 C43 118.2(8) yes . . .
C41 C42 C45 121.6(8) yes . . .
C43 C42 C45 120.2(8) yes . . .
C42 C43 C44 121.7(10) yes . . .
C39 C44 C43 119.6(10) yes . . .
N2 C45 C42 111.2(7) yes . . .
N2 C45 C46 102.0(7) yes . . .
C42 C45 C46 114.6(6) yes . . .
C45 C46 C47 102.6(7) yes . . .
C45 C46 C49 105.4(6) yes . . .
C45 C46 C51 118.1(7) yes . . .
C47 C46 C49 110.9(7) yes . . .
C47 C46 C51 112.0(7) yes . . .
C49 C46 C51 107.5(7) yes . . .
C46 C47 C48 105.7(7) yes . . .
C46 C47 C52 123.5(8) yes . . .
C48 C47 C52 130.4(9) yes . . .
N2 C48 C47 103.7(8) yes . . .
O7 C49 O8 122.0(9) yes . . .
O7 C49 C46 125.4(10) yes . . .
O8 C49 C46 112.6(8) yes . . .
Sn2 C51 C46 106.4(7) yes . . .
Sn2 C52 C47 111.1(8) yes . . .
C53 C54 C55 113.4(10) yes . . .
C54 C55 C56 114.6(8) yes . . .
Sn2 C56 C55 116.5(7) yes . . .
Sn2 C57 C58 115.1(10) yes . . .
C57 C58 C59 112.4(12) yes . . .
C58 C59 C60 111.4(15) yes . . .


data_X-ray5
_database_code_depnum_ccdc_archive 'CCDC 845991'
#TrackingRef 'web_deposit_cif_file_1_AkioKamimura_1316880209.FN03016CIF.cif'

_audit_creation_date             2010-11-29
_audit_creation_method           'by CrystalStructure 4.0'
_audit_update_record             ?


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C33 H48 Cl N O4 S Sn'
_chemical_formula_moiety         'C33 H48 Cl N O4 S Sn'
_chemical_formula_weight         708.95
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.4030(3)
_cell_length_b                   10.4777(4)
_cell_length_c                   36.3472(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3581.0(2)
_cell_formula_units_Z            5
_cell_measurement_reflns_used    27729
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.41
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840.00
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_T_max  0.803

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            35003
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^.
R-factor (gt) are based on F. The threshold expression of
F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).
;
_reflns_number_total             8139
_reflns_number_gt                6512
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0812
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8139
_refine_ls_number_parameters     378
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0007(3)
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 3550 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.023(19)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sn Sn -0.654 1.425
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn(1) Sn 0.27359(2) 0.04793(2) 0.105418(6) 0.05534(8) Uani 1.0 4 d . . .
Cl(1) Cl 0.39356(13) 0.18381(10) 0.14892(3) 0.0875(3) Uani 1.0 4 d . . .
S(1) S 0.01881(10) -0.45886(11) 0.17158(2) 0.0697(3) Uani 1.0 4 d . . .
O(1) O 0.1351(3) -0.3480(3) 0.07106(6) 0.0697(7) Uani 1.0 4 d . . .
O(2) O -0.0856(3) -0.3608(4) 0.17602(8) 0.0875(8) Uani 1.0 4 d . . .
O(3) O -0.0169(4) -0.5753(3) 0.15327(8) 0.0928(9) Uani 1.0 4 d . . .
O(4) O 0.1645(3) -0.1365(3) 0.06607(7) 0.0746(7) Uani 1.0 4 d . . .
N(2) N 0.1478(4) -0.3965(3) 0.14858(7) 0.0609(7) Uani 1.0 4 d . . .
C(1) C 0.1829(4) -0.2583(3) 0.14927(8) 0.0510(7) Uani 1.0 4 d . . .
C(2) C 0.2862(4) -0.2475(3) 0.11536(8) 0.0538(7) Uani 1.0 4 d . . .
C(3) C 0.2116(4) -0.5591(5) 0.28245(10) 0.0786(11) Uani 1.0 4 d . . .
C(4) C 0.2645(5) -0.4733(3) 0.13307(9) 0.0682(9) Uani 1.0 4 d . . .
C(7) C 0.1494(5) -0.4415(5) 0.27665(10) 0.0800(12) Uani 1.0 4 d . . .
C(8) C 0.2464(3) -0.2123(3) 0.18513(7) 0.0505(7) Uani 1.0 4 d . . .
C(9) C 0.3548(4) -0.2770(4) 0.20322(9) 0.0635(9) Uani 1.0 4 d . . .
C(10) C 0.3513(4) -0.1278(4) 0.25376(9) 0.0626(8) Uani 1.0 4 d . . .
C(11) C 0.4040(4) -0.2368(4) 0.23684(9) 0.0655(9) Uani 1.0 4 d . . .
C(12) C 0.0858(4) -0.4998(4) 0.21520(9) 0.0626(9) Uani 1.0 4 d . . .
C(13) C 0.1482(5) -0.6187(4) 0.22034(10) 0.0697(10) Uani 1.0 4 d . . .
C(14) C 0.3809(4) -0.1295(4) 0.11664(9) 0.0564(8) Uani 1.0 4 d . . .
C(15) C 0.1902(4) -0.2375(4) 0.08108(8) 0.0572(8) Uani 1.0 4 d . . .
C(16) C 0.4965(5) -0.3961(5) 0.10907(12) 0.0921(13) Uani 1.0 4 d . . .
C(17) C 0.3617(4) -0.3767(4) 0.11703(9) 0.0639(9) Uani 1.0 4 d . . .
C(18) C 0.4038(6) -0.0845(5) 0.29101(11) 0.0931(14) Uani 1.0 4 d . . .
C(19) C 0.2102(5) -0.6472(5) 0.25414(10) 0.0793(10) Uani 1.0 4 d . . .
C(20) C 0.0854(5) -0.4117(4) 0.24335(10) 0.0736(10) Uani 1.0 4 d . . .
C(21) C -0.0180(9) -0.4986(5) 0.04625(17) 0.138(3) Uani 1.0 4 d . . .
C(22) C 0.3409(5) 0.1287(4) 0.05416(10) 0.0749(10) Uani 1.0 4 d . . .
C(23) C 0.0118(6) -0.3573(5) 0.04512(11) 0.0810(12) Uani 1.0 4 d . . .
C(24) C 0.3704(7) 0.2673(5) 0.05296(12) 0.0974(15) Uani 1.0 4 d . . .
C(25) C 0.0553(4) 0.0821(4) 0.11992(11) 0.0736(10) Uani 1.0 4 d . . .
C(26) C 0.2820(6) -0.5919(6) 0.31831(12) 0.1109(17) Uani 1.0 4 d . . .
C(27) C 0.4298(8) 0.3160(5) 0.01683(13) 0.1141(19) Uani 1.0 4 d . . .
C(28) C 0.0536(8) -0.3161(6) 0.00734(12) 0.115(2) Uani 1.0 4 d . . .
C(29) C -0.1794(5) 0.1827(6) 0.1027(2) 0.126(2) Uani 1.0 4 d . . .
C(30) C -0.0214(5) 0.1639(6) 0.09400(14) 0.1002(15) Uani 1.0 4 d . . .
C(32) C -0.1106(6) -0.2777(7) 0.06151(17) 0.121(2) Uani 1.0 4 d . . .
C(34) C 0.4673(11) 0.4530(7) 0.01619(18) 0.176(4) Uani 1.0 4 d . . .
C(35) C 0.1928(4) -0.1038(4) 0.20201(9) 0.0595(8) Uani 1.0 4 d . . .
C(36) C -0.2606(8) 0.0832(12) 0.0857(3) 0.216(5) Uani 1.0 4 d . . .
C(38) C 0.2450(4) -0.0629(4) 0.23560(9) 0.0676(9) Uani 1.0 4 d . . .
H(1) H 0.0965 -0.2092 0.1441 0.0612 Uiso 1.0 4 calc R . .
H(4A) H 0.2296 -0.5312 0.1143 0.0819 Uiso 1.0 4 calc R . .
H(4B) H 0.3119 -0.5223 0.1521 0.0819 Uiso 1.0 4 calc R . .
H(7) H 0.1505 -0.3811 0.2954 0.0960 Uiso 1.0 4 calc R . .
H(9) H 0.3948 -0.3489 0.1923 0.0762 Uiso 1.0 4 calc R . .
H(11) H 0.4744 -0.2838 0.2486 0.0786 Uiso 1.0 4 calc R . .
H(13) H 0.1485 -0.6785 0.2014 0.0836 Uiso 1.0 4 calc R . .
H(14A) H 0.4570 -0.1401 0.0989 0.0677 Uiso 1.0 4 calc R . .
H(14B) H 0.4240 -0.1242 0.1408 0.0677 Uiso 1.0 4 calc R . .
H(16A) H 0.5376 -0.4754 0.1135 0.1105 Uiso 1.0 4 calc R . .
H(16B) H 0.5507 -0.3306 0.0990 0.1105 Uiso 1.0 4 calc R . .
H(18A) H 0.5053 -0.0753 0.2904 0.1117 Uiso 1.0 4 calc R . .
H(18B) H 0.3783 -0.1468 0.3092 0.1117 Uiso 1.0 4 calc R . .
H(18C) H 0.3610 -0.0040 0.2971 0.1117 Uiso 1.0 4 calc R . .
H(19) H 0.2514 -0.7269 0.2577 0.0951 Uiso 1.0 4 calc R . .
H(20) H 0.0423 -0.3326 0.2400 0.0883 Uiso 1.0 4 calc R . .
H(21A) H -0.0378 -0.5239 0.0711 0.1654 Uiso 1.0 4 calc R . .
H(21B) H 0.0635 -0.5444 0.0374 0.1654 Uiso 1.0 4 calc R . .
H(21C) H -0.0987 -0.5175 0.0310 0.1654 Uiso 1.0 4 calc R . .
H(22A) H 0.4265 0.0844 0.0465 0.0898 Uiso 1.0 4 calc R . .
H(22B) H 0.2682 0.1105 0.0360 0.0898 Uiso 1.0 4 calc R . .
H(24A) H 0.4375 0.2878 0.0724 0.1169 Uiso 1.0 4 calc R . .
H(24B) H 0.2829 0.3128 0.0582 0.1169 Uiso 1.0 4 calc R . .
H(25A) H 0.0065 0.0008 0.1216 0.0883 Uiso 1.0 4 calc R . .
H(25B) H 0.0523 0.1213 0.1441 0.0883 Uiso 1.0 4 calc R . .
H(26A) H 0.2130 -0.5889 0.3378 0.1331 Uiso 1.0 4 calc R . .
H(26B) H 0.3565 -0.5316 0.3232 0.1331 Uiso 1.0 4 calc R . .
H(26C) H 0.3216 -0.6762 0.3168 0.1331 Uiso 1.0 4 calc R . .
H(27A) H 0.5141 0.2669 0.0109 0.1370 Uiso 1.0 4 calc R . .
H(27B) H 0.3602 0.3002 -0.0023 0.1370 Uiso 1.0 4 calc R . .
H(28A) H 0.1359 -0.3633 -0.0004 0.1383 Uiso 1.0 4 calc R . .
H(28B) H 0.0753 -0.2266 0.0075 0.1383 Uiso 1.0 4 calc R . .
H(28C) H -0.0234 -0.3320 -0.0094 0.1383 Uiso 1.0 4 calc R . .
H(29A) H -0.1938 0.1807 0.1292 0.1509 Uiso 1.0 4 calc R . .
H(29B) H -0.2107 0.2651 0.0937 0.1509 Uiso 1.0 4 calc R . .
H(30A) H -0.0132 0.1273 0.0696 0.1202 Uiso 1.0 4 calc R . .
H(30B) H 0.0243 0.2469 0.0935 0.1202 Uiso 1.0 4 calc R . .
H(32A) H -0.0890 -0.1885 0.0591 0.1448 Uiso 1.0 4 calc R . .
H(32B) H -0.1219 -0.2985 0.0871 0.1448 Uiso 1.0 4 calc R . .
H(32C) H -0.1972 -0.2964 0.0486 0.1448 Uiso 1.0 4 calc R . .
H(34A) H 0.5530 0.4663 0.0301 0.2114 Uiso 1.0 4 calc R . .
H(34B) H 0.3914 0.5018 0.0269 0.2114 Uiso 1.0 4 calc R . .
H(34C) H 0.4819 0.4798 -0.0088 0.2114 Uiso 1.0 4 calc R . .
H(35) H 0.1206 -0.0578 0.1906 0.0714 Uiso 1.0 4 calc R . .
H(36A) H -0.2067 0.0054 0.0858 0.2595 Uiso 1.0 4 calc R . .
H(36B) H -0.2819 0.1067 0.0608 0.2595 Uiso 1.0 4 calc R . .
H(36C) H -0.3476 0.0709 0.0990 0.2595 Uiso 1.0 4 calc R . .
H(38) H 0.2072 0.0104 0.2462 0.0811 Uiso 1.0 4 calc R . .


loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sn(1) 0.06079(12) 0.04802(11) 0.05722(11) -0.00125(9) -0.00040(9) 0.00060(9)
Cl(1) 0.1079(8) 0.0684(6) 0.0861(7) -0.0083(6) -0.0153(6) -0.0191(5)
S(1) 0.0737(5) 0.0642(6) 0.0712(5) -0.0141(6) -0.0081(4) 0.0014(5)
O(1) 0.0953(18) 0.0487(14) 0.0652(14) -0.0041(13) -0.0231(13) -0.0018(11)
O(2) 0.0673(15) 0.090(2) 0.105(2) -0.0003(15) -0.0056(15) 0.0072(17)
O(3) 0.120(3) 0.073(2) 0.0860(17) -0.0307(17) -0.0267(17) -0.0038(14)
O(4) 0.0970(18) 0.0541(15) 0.0726(15) -0.0069(13) -0.0257(14) 0.0091(12)
N(2) 0.0765(18) 0.0473(15) 0.0589(15) 0.0012(14) 0.0001(14) -0.0021(12)
C(1) 0.0549(17) 0.0404(16) 0.0578(16) 0.0075(12) -0.0051(13) -0.0038(13)
C(2) 0.0593(16) 0.0463(16) 0.0557(16) 0.0061(14) -0.0009(14) 0.0004(12)
C(3) 0.066(2) 0.101(4) 0.069(2) -0.018(3) 0.0060(17) -0.002(2)
C(4) 0.092(3) 0.0506(19) 0.0624(17) 0.010(2) -0.0042(18) -0.0043(13)
C(7) 0.083(3) 0.094(4) 0.063(2) -0.028(3) 0.0124(18) -0.011(3)
C(8) 0.0525(17) 0.0456(15) 0.0533(14) 0.0032(13) 0.0017(14) 0.0009(11)
C(9) 0.065(2) 0.058(2) 0.068(2) 0.0135(16) -0.0086(17) -0.0075(16)
C(10) 0.066(2) 0.065(3) 0.0568(17) -0.0058(17) -0.0028(16) -0.0024(16)
C(11) 0.0581(18) 0.071(3) 0.068(2) 0.0050(17) -0.0123(16) 0.0038(18)
C(12) 0.0640(19) 0.061(2) 0.0625(19) -0.0136(16) 0.0034(16) -0.0002(15)
C(13) 0.077(3) 0.063(3) 0.070(2) -0.0102(19) 0.0052(19) -0.0041(17)
C(14) 0.0506(16) 0.0551(19) 0.0635(18) 0.0038(14) -0.0034(14) -0.0022(14)
C(15) 0.067(2) 0.0487(18) 0.0562(16) -0.0012(15) -0.0016(15) -0.0020(14)
C(16) 0.085(3) 0.079(3) 0.113(4) 0.030(2) 0.010(3) 0.002(3)
C(17) 0.075(3) 0.059(2) 0.0569(17) 0.0159(17) -0.0017(16) -0.0085(15)
C(18) 0.102(3) 0.101(4) 0.077(3) -0.005(3) -0.022(3) -0.019(3)
C(19) 0.077(3) 0.085(3) 0.076(3) -0.004(3) 0.002(2) 0.010(2)
C(20) 0.079(3) 0.066(3) 0.076(3) -0.0118(18) 0.0166(19) -0.0074(18)
C(21) 0.211(7) 0.079(4) 0.123(4) -0.051(4) -0.080(5) 0.008(3)
C(22) 0.092(3) 0.072(3) 0.0613(19) -0.014(3) 0.0062(19) 0.0063(18)
C(23) 0.106(3) 0.068(3) 0.069(3) -0.015(3) -0.029(3) 0.0025(19)
C(24) 0.154(5) 0.062(3) 0.076(3) 0.003(3) 0.028(3) 0.006(2)
C(25) 0.0604(19) 0.084(3) 0.076(2) 0.0106(18) 0.0058(16) 0.0109(19)
C(26) 0.104(3) 0.156(5) 0.073(3) -0.009(4) -0.020(3) 0.008(3)
C(27) 0.184(6) 0.078(4) 0.080(3) -0.016(4) 0.035(4) 0.008(3)
C(28) 0.183(6) 0.094(4) 0.068(3) -0.008(4) -0.032(4) -0.004(3)
C(29) 0.072(3) 0.114(5) 0.192(6) 0.006(3) -0.022(4) 0.026(5)
C(30) 0.072(3) 0.102(4) 0.126(4) 0.015(3) -0.006(3) 0.029(3)
C(32) 0.085(3) 0.138(6) 0.139(5) -0.013(4) -0.031(4) 0.011(4)
C(34) 0.319(12) 0.085(4) 0.124(5) -0.029(7) 0.083(6) 0.009(4)
C(35) 0.065(2) 0.0545(18) 0.0589(17) 0.0113(15) -0.0049(15) -0.0026(14)
C(36) 0.101(5) 0.344(16) 0.204(9) -0.023(9) 0.002(5) -0.034(10)
C(38) 0.078(3) 0.060(2) 0.0639(17) 0.010(2) 0.0003(16) -0.0153(15)

#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn(1) Cl(1) 2.4082(12) yes . .
Sn(1) C(14) 2.154(4) yes . .
Sn(1) C(22) 2.142(4) yes . .
Sn(1) C(25) 2.149(4) yes . .
S(1) O(2) 1.431(4) yes . .
S(1) O(3) 1.429(4) yes . .
S(1) N(2) 1.612(3) yes . .
S(1) C(12) 1.759(4) yes . .
O(1) C(15) 1.320(5) yes . .
O(1) C(23) 1.498(6) yes . .
O(4) C(15) 1.214(5) yes . .
N(2) C(1) 1.485(4) yes . .
N(2) C(4) 1.472(5) yes . .
C(1) C(2) 1.573(5) yes . .
C(1) C(8) 1.513(4) yes . .
C(2) C(14) 1.524(5) yes . .
C(2) C(15) 1.542(5) yes . .
C(2) C(17) 1.529(5) yes . .
C(3) C(7) 1.380(7) yes . .
C(3) C(19) 1.383(6) yes . .
C(3) C(26) 1.502(6) yes . .
C(4) C(17) 1.483(5) yes . .
C(7) C(20) 1.388(6) yes . .
C(8) C(9) 1.390(5) yes . .
C(8) C(35) 1.387(5) yes . .
C(9) C(11) 1.373(5) yes . .
C(10) C(11) 1.389(6) yes . .
C(10) C(18) 1.510(6) yes . .
C(10) C(38) 1.377(5) yes . .
C(12) C(13) 1.390(6) yes . .
C(12) C(20) 1.378(6) yes . .
C(13) C(19) 1.392(6) yes . .
C(16) C(17) 1.317(6) yes . .
C(21) C(23) 1.507(7) yes . .
C(22) C(24) 1.479(7) yes . .
C(23) C(28) 1.492(7) yes . .
C(23) C(32) 1.541(8) yes . .
C(24) C(27) 1.515(7) yes . .
C(25) C(30) 1.464(7) yes . .
C(27) C(34) 1.478(9) yes . .
C(29) C(30) 1.532(7) yes . .
C(29) C(36) 1.433(13) yes . .
C(35) C(38) 1.384(5) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl(1) Sn(1) C(14) 99.59(9) yes . . .
Cl(1) Sn(1) C(22) 101.47(12) yes . . .
Cl(1) Sn(1) C(25) 100.82(12) yes . . .
C(14) Sn(1) C(22) 111.55(15) yes . . .
C(14) Sn(1) C(25) 122.99(15) yes . . .
C(22) Sn(1) C(25) 115.45(17) yes . . .
O(2) S(1) O(3) 120.30(19) yes . . .
O(2) S(1) N(2) 106.50(17) yes . . .
O(2) S(1) C(12) 108.62(18) yes . . .
O(3) S(1) N(2) 106.32(17) yes . . .
O(3) S(1) C(12) 107.21(18) yes . . .
N(2) S(1) C(12) 107.25(16) yes . . .
C(15) O(1) C(23) 122.3(3) yes . . .
S(1) N(2) C(1) 123.6(3) yes . . .
S(1) N(2) C(4) 122.5(3) yes . . .
C(1) N(2) C(4) 111.9(3) yes . . .
N(2) C(1) C(2) 101.2(3) yes . . .
N(2) C(1) C(8) 114.4(3) yes . . .
C(2) C(1) C(8) 114.1(3) yes . . .
C(1) C(2) C(14) 113.3(3) yes . . .
C(1) C(2) C(15) 106.1(3) yes . . .
C(1) C(2) C(17) 101.1(3) yes . . .
C(14) C(2) C(15) 108.1(3) yes . . .
C(14) C(2) C(17) 116.4(3) yes . . .
C(15) C(2) C(17) 111.4(3) yes . . .
C(7) C(3) C(19) 118.6(4) yes . . .
C(7) C(3) C(26) 121.6(4) yes . . .
C(19) C(3) C(26) 119.8(5) yes . . .
N(2) C(4) C(17) 103.7(3) yes . . .
C(3) C(7) C(20) 121.2(4) yes . . .
C(1) C(8) C(9) 122.8(3) yes . . .
C(1) C(8) C(35) 120.0(3) yes . . .
C(9) C(8) C(35) 117.2(3) yes . . .
C(8) C(9) C(11) 121.2(4) yes . . .
C(11) C(10) C(18) 121.8(4) yes . . .
C(11) C(10) C(38) 116.9(3) yes . . .
C(18) C(10) C(38) 121.2(4) yes . . .
C(9) C(11) C(10) 121.8(4) yes . . .
S(1) C(12) C(13) 119.4(3) yes . . .
S(1) C(12) C(20) 120.3(3) yes . . .
C(13) C(12) C(20) 120.1(4) yes . . .
C(12) C(13) C(19) 119.2(4) yes . . .
Sn(1) C(14) C(2) 114.9(2) yes . . .
O(1) C(15) O(4) 124.2(3) yes . . .
O(1) C(15) C(2) 113.1(3) yes . . .
O(4) C(15) C(2) 122.6(3) yes . . .
C(2) C(17) C(4) 109.5(3) yes . . .
C(2) C(17) C(16) 125.1(4) yes . . .
C(4) C(17) C(16) 125.0(4) yes . . .
C(3) C(19) C(13) 121.2(4) yes . . .
C(7) C(20) C(12) 119.7(4) yes . . .
Sn(1) C(22) C(24) 118.0(3) yes . . .
O(1) C(23) C(21) 101.0(4) yes . . .
O(1) C(23) C(28) 110.9(5) yes . . .
O(1) C(23) C(32) 107.4(4) yes . . .
C(21) C(23) C(28) 111.0(4) yes . . .
C(21) C(23) C(32) 112.5(5) yes . . .
C(28) C(23) C(32) 113.3(5) yes . . .
C(22) C(24) C(27) 115.2(4) yes . . .
Sn(1) C(25) C(30) 114.2(3) yes . . .
C(24) C(27) C(34) 115.4(5) yes . . .
C(30) C(29) C(36) 109.5(6) yes . . .
C(25) C(30) C(29) 114.8(5) yes . . .
C(8) C(35) C(38) 121.0(3) yes . . .
C(10) C(38) C(35) 121.9(4) yes . . .