#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:09:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179096 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305872.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4305872
loop_
_publ_author_name
'Jorge Cruz-Huerta'
'Manuel Carillo-Morales'
'Ericka Santacruz-Juárez'
'Irán F. Hernández-Ahuactzi'
'Jaime Escalante-García'
'Carolina Godoy-Alcantar'
'Jorge A. Guerrero-Alvarez'
'Herbert Höpfl'
'Hugo Morales-Rojas'
'Mario Sánchez'
_publ_contact_author_address
;
      Centro de Inverstigaciones Químicas
      Universidad Autónoma del Estado de Morelos
      Av. Universidad 1001, C.P. 62209 Cuernavaca
      México
;
_publ_contact_author_email       hhopfl@ciq.uaem.mx
_publ_contact_author_fax         '+52 777 329 79 97'
_publ_contact_author_name        'Herbert Hopfl'
_publ_contact_author_phone       '+52 777 329 79 97'
_publ_section_title
;
Macrocyclic Diorganotin Complexes of γ-Amino Acid Dithiocarbamates as
Hosts for Ion-Pair Recognition
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9874
_journal_page_last               9885
_journal_paper_doi               10.1021/ic8007987
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C48 H46 N2 O4 S4 Sn2'
_chemical_formula_sum            'C48 H46 N2 O4 S4 Sn2'
_chemical_formula_weight         1080.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.9300(10)
_cell_angle_beta                 96.7260(10)
_cell_angle_gamma                98.2890(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9106(5)
_cell_length_b                   14.7125(9)
_cell_length_c                   19.5145(12)
_cell_measurement_reflns_used    9211
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.18
_cell_volume                     2341.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22887
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  0.7646
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0332P)²+1.6363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                7266
_reflns_number_total             8245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007987_si_001_1.cif
_cod_data_source_block           phsngamm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305872
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.98001(3) 0.67276(2) 0.411684(15) 0.04379(9) Uani 1 1 d . . .
S1 S 0.89011(12) 0.59342(8) 0.49589(6) 0.0482(3) Uani 1 1 d . . .
S2 S 0.70868(13) 0.73144(8) 0.46332(6) 0.0525(3) Uani 1 1 d . . .
N1 N 0.6781(4) 0.6639(2) 0.57194(18) 0.0451(8) Uani 1 1 d . . .
O1 O 1.1499(3) 0.5856(2) 0.41141(16) 0.0547(7) Uani 1 1 d . . .
O2 O 1.2121(4) 0.6587(3) 0.33491(19) 0.0672(9) Uani 1 1 d . . .
C1 C 0.7477(4) 0.6640(3) 0.5156(2) 0.0421(9) Uani 1 1 d . . .
C2 C 0.7152(5) 0.6079(3) 0.6190(2) 0.0467(10) Uani 1 1 d . . .
H2A H 0.7150 0.6477 0.6701 0.056 Uiso 1 1 calc R . .
H2B H 0.8182 0.5947 0.6155 0.056 Uiso 1 1 calc R . .
C3 C 0.6029(5) 0.5113(3) 0.5977(2) 0.0510(10) Uani 1 1 d . . .
H3A H 0.6067 0.4699 0.5474 0.061 Uiso 1 1 calc R . .
H3B H 0.4992 0.5239 0.5990 0.061 Uiso 1 1 calc R . .
C4 C 0.6396(5) 0.4572(3) 0.6495(3) 0.0535(11) Uani 1 1 d . . .
H4A H 0.6676 0.5053 0.6997 0.064 Uiso 1 1 calc R . .
H4B H 0.5464 0.4124 0.6473 0.064 Uiso 1 1 calc R . .
C5 C 1.2353(5) 0.6001(3) 0.3651(2) 0.0505(10) Uani 1 1 d . . .
C6 C 0.5619(5) 0.7247(3) 0.5920(3) 0.0547(11) Uani 1 1 d . . .
H6A H 0.4979 0.6987 0.6206 0.066 Uiso 1 1 calc R . .
H6B H 0.4961 0.7195 0.5470 0.066 Uiso 1 1 calc R . .
C7 C 0.6290(5) 0.8315(3) 0.6359(2) 0.0501(10) Uani 1 1 d . . .
C8 C 0.7750(6) 0.8637(4) 0.6771(3) 0.0682(13) Uani 1 1 d . . .
H8 H 0.8367 0.8181 0.6780 0.082 Uiso 1 1 calc R . .
C9 C 0.8319(6) 0.9623(4) 0.7170(3) 0.0765(15) Uani 1 1 d . . .
H9 H 0.9310 0.9826 0.7448 0.092 Uiso 1 1 calc R . .
C10 C 0.7428(7) 1.0313(4) 0.7160(3) 0.0760(15) Uani 1 1 d . . .
H10 H 0.7816 1.0982 0.7418 0.091 Uiso 1 1 calc R . .
C11 C 0.5958(7) 0.9991(4) 0.6760(3) 0.0757(15) Uani 1 1 d . . .
H11 H 0.5329 1.0444 0.6762 0.091 Uiso 1 1 calc R . .
C12 C 0.5406(6) 0.9008(4) 0.6358(3) 0.0629(12) Uani 1 1 d . . .
H12 H 0.4416 0.8806 0.6079 0.075 Uiso 1 1 calc R . .
C13 C 1.0980(5) 0.8204(3) 0.4707(2) 0.0528(11) Uani 1 1 d . . .
C14 C 1.0709(6) 0.8690(4) 0.5401(3) 0.0729(14) Uani 1 1 d . . .
H14 H 1.0035 0.8359 0.5607 0.087 Uiso 1 1 calc R . .
C15 C 1.1413(7) 0.9665(4) 0.5806(3) 0.0873(17) Uani 1 1 d . . .
H15 H 1.1236 0.9983 0.6281 0.105 Uiso 1 1 calc R . .
C16 C 1.2370(8) 1.0143(4) 0.5488(4) 0.098(2) Uani 1 1 d . . .
H16 H 1.2829 1.0801 0.5747 0.117 Uiso 1 1 calc R . .
C17 C 1.2656(10) 0.9691(5) 0.4825(4) 0.131(3) Uani 1 1 d . . .
H17 H 1.3328 1.0026 0.4621 0.157 Uiso 1 1 calc R . .
C18 C 1.1947(8) 0.8702(4) 0.4423(3) 0.101(2) Uani 1 1 d . . .
H18 H 1.2152 0.8388 0.3952 0.121 Uiso 1 1 calc R . .
C19 C 0.8524(5) 0.6001(3) 0.3026(2) 0.0480(10) Uani 1 1 d . . .
C20 C 0.8983(6) 0.6204(4) 0.2431(3) 0.0701(14) Uani 1 1 d . . .
H20 H 0.9889 0.6652 0.2501 0.084 Uiso 1 1 calc R . .
C21 C 0.8091(8) 0.5738(5) 0.1732(3) 0.095(2) Uani 1 1 d . . .
H21 H 0.8381 0.5887 0.1334 0.114 Uiso 1 1 calc R . .
C22 C 0.6781(8) 0.5058(5) 0.1628(3) 0.096(2) Uani 1 1 d . . .
H22 H 0.6196 0.4737 0.1155 0.115 Uiso 1 1 calc R . .
C23 C 0.6325(6) 0.4845(4) 0.2206(4) 0.0834(17) Uani 1 1 d . . .
H23 H 0.5441 0.4377 0.2131 0.100 Uiso 1 1 calc R . .
C24 C 0.7191(5) 0.5335(3) 0.2907(3) 0.0623(12) Uani 1 1 d . . .
H24 H 0.6861 0.5209 0.3306 0.075 Uiso 1 1 calc R . .
Sn31 Sn 1.01620(3) 0.24202(2) 0.100125(15) 0.04513(9) Uani 1 1 d . . .
S31 S 0.88856(13) 0.09502(8) -0.00800(6) 0.0555(3) Uani 1 1 d . . .
S32 S 0.73115(13) 0.26426(8) 0.03980(6) 0.0527(3) Uani 1 1 d . . .
N31 N 0.6108(4) 0.0958(2) -0.07270(17) 0.0437(8) Uani 1 1 d . . .
O31 O 1.1999(3) 0.1657(2) 0.09887(16) 0.0544(7) Uani 1 1 d . . .
O32 O 1.2909(3) 0.2953(2) 0.20061(16) 0.0548(7) Uani 1 1 d . . .
C31 C 0.7281(4) 0.1483(3) -0.0190(2) 0.0425(9) Uani 1 1 d . . .
C32 C 0.6110(5) -0.0031(3) -0.1248(2) 0.0451(9) Uani 1 1 d . . .
H32A H 0.7167 -0.0092 -0.1294 0.054 Uiso 1 1 calc R . .
H32B H 0.5566 -0.0109 -0.1731 0.054 Uiso 1 1 calc R . .
C33 C 0.5378(5) -0.0845(3) -0.1022(2) 0.0484(10) Uani 1 1 d . . .
H33A H 0.4319 -0.0789 -0.0978 0.058 Uiso 1 1 calc R . .
H33B H 0.5922 -0.0771 -0.0539 0.058 Uiso 1 1 calc R . .
C34 C 0.5403(4) -0.1856(3) -0.1571(2) 0.0545(11) Uani 1 1 d . . .
H34A H 0.4639 -0.2334 -0.1492 0.065 Uiso 1 1 calc R . .
H34B H 0.5085 -0.1864 -0.2066 0.065 Uiso 1 1 calc R . .
C35 C 1.3081(4) 0.2193(3) 0.1544(2) 0.0437(9) Uani 1 1 d . . .
C36 C 0.4685(5) 0.1329(3) -0.0819(3) 0.0576(11) Uani 1 1 d . . .
H36A H 0.4668 0.1871 -0.0367 0.069 Uiso 1 1 calc R . .
H36B H 0.3811 0.0809 -0.0891 0.069 Uiso 1 1 calc R . .
C37 C 0.4509(6) 0.1678(3) -0.1461(3) 0.0610(12) Uani 1 1 d . . .
C38 C 0.3066(7) 0.1501(4) -0.1876(3) 0.095(2) Uani 1 1 d . . .
H38 H 0.2225 0.1156 -0.1768 0.114 Uiso 1 1 calc R . .
C39 C 0.2869(12) 0.1837(6) -0.2455(5) 0.137(4) Uani 1 1 d . . .
H39 H 0.1899 0.1699 -0.2745 0.164 Uiso 1 1 calc R . .
C40 C 0.4070(14) 0.2361(6) -0.2600(4) 0.139(4) Uani 1 1 d . . .
H40 H 0.3919 0.2608 -0.2977 0.167 Uiso 1 1 calc R . .
C41 C 0.5501(11) 0.2532(5) -0.2201(4) 0.108(2) Uani 1 1 d . . .
H41 H 0.6337 0.2872 -0.2316 0.129 Uiso 1 1 calc R . .
C42 C 0.5711(8) 0.2197(4) -0.1621(3) 0.0780(15) Uani 1 1 d . . .
H42 H 0.6688 0.2330 -0.1339 0.094 Uiso 1 1 calc R . .
C43 C 0.9254(4) 0.2387(3) 0.1949(2) 0.0462(10) Uani 1 1 d . . .
C44 C 0.8746(5) 0.1508(3) 0.2022(3) 0.0603(12) Uani 1 1 d . . .
H44 H 0.8801 0.0920 0.1653 0.072 Uiso 1 1 calc R . .
C45 C 0.8150(6) 0.1489(4) 0.2641(3) 0.0762(15) Uani 1 1 d . . .
H45 H 0.7793 0.0889 0.2684 0.091 Uiso 1 1 calc R . .
C46 C 0.8083(6) 0.2349(5) 0.3189(3) 0.0762(15) Uani 1 1 d . . .
H46 H 0.7707 0.2333 0.3611 0.091 Uiso 1 1 calc R . .
C47 C 0.8563(6) 0.3226(4) 0.3120(3) 0.0707(14) Uani 1 1 d . . .
H47 H 0.8492 0.3810 0.3488 0.085 Uiso 1 1 calc R . .
C48 C 0.9160(5) 0.3249(4) 0.2502(3) 0.0603(12) Uani 1 1 d . . .
H48 H 0.9500 0.3852 0.2459 0.072 Uiso 1 1 calc R . .
C49 C 1.1291(5) 0.3580(3) 0.0735(3) 0.0537(11) Uani 1 1 d . . .
C50 C 1.0974(9) 0.4475(4) 0.0969(5) 0.139(3) Uani 1 1 d . . .
H50 H 1.0230 0.4603 0.1267 0.166 Uiso 1 1 calc R . .
C51 C 1.1720(12) 0.5228(5) 0.0781(7) 0.184(5) Uani 1 1 d . . .
H51 H 1.1466 0.5848 0.0957 0.221 Uiso 1 1 calc R . .
C52 C 1.2759(8) 0.5086(6) 0.0368(4) 0.106(2) Uani 1 1 d . . .
H52 H 1.3265 0.5599 0.0252 0.127 Uiso 1 1 calc R . .
C53 C 1.3096(7) 0.4172(6) 0.0105(4) 0.101(2) Uani 1 1 d . . .
H53 H 1.3831 0.4053 -0.0199 0.122 Uiso 1 1 calc R . .
C54 C 1.2349(7) 0.3418(5) 0.0288(3) 0.0887(18) Uani 1 1 d . . .
H54 H 1.2578 0.2793 0.0100 0.106 Uiso 1 1 calc R . .
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'
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
O1 Sn1 C19 101.17(13) . . ?
O1 Sn1 C13 105.17(15) . . ?
C19 Sn1 C13 132.49(16) . . ?
O1 Sn1 S1 81.10(8) . . ?
C19 Sn1 S1 111.15(12) . . ?
C13 Sn1 S1 111.47(12) . . ?
O1 Sn1 S2 148.05(8) . . ?
C19 Sn1 S2 90.24(11) . . ?
C13 Sn1 S2 87.76(13) . . ?
S1 Sn1 S2 66.96(3) . . ?
C1 S1 Sn1 92.55(14) . . ?
C1 S2 Sn1 80.82(13) . . ?
C1 N1 C6 120.2(3) . . ?
C1 N1 C2 123.3(3) . . ?
C6 N1 C2 116.5(3) . . ?
C5 O1 Sn1 105.6(2) . . ?
N1 C1 S2 123.1(3) . . ?
N1 C1 S1 118.4(3) . . ?
S2 C1 S1 118.5(2) . . ?
N1 C2 C3 112.8(3) . . ?
C2 C3 C4 111.6(4) . . ?
C5 C4 C3 116.4(4) 2_766 . ?
O2 C5 O1 120.6(4) . . ?
O2 C5 C4 122.1(4) . 2_766 ?
O1 C5 C4 117.3(4) . 2_766 ?
N1 C6 C7 113.7(3) . . ?
C8 C7 C12 118.0(4) . . ?
C8 C7 C6 123.0(4) . . ?
C12 C7 C6 119.1(4) . . ?
C7 C8 C9 121.2(5) . . ?
C8 C9 C10 120.4(5) . . ?
C11 C10 C9 118.5(5) . . ?
C10 C11 C12 120.7(5) . . ?
C11 C12 C7 121.2(5) . . ?
C18 C13 C14 117.8(5) . . ?
C18 C13 Sn1 123.1(4) . . ?
C14 C13 Sn1 119.0(3) . . ?
C13 C14 C15 121.7(5) . . ?
C16 C15 C14 118.3(6) . . ?
C17 C16 C15 121.2(6) . . ?
C16 C17 C18 120.0(6) . . ?
C13 C18 C17 121.0(6) . . ?
C24 C19 C20 118.9(4) . . ?
C24 C19 Sn1 119.5(3) . . ?
C20 C19 Sn1 121.6(3) . . ?
C21 C20 C19 119.9(5) . . ?
C22 C21 C20 119.8(6) . . ?
C23 C22 C21 120.8(6) . . ?
C22 C23 C24 119.1(6) . . ?
C19 C24 C23 121.4(5) . . ?
C49 Sn31 O31 97.49(15) . . ?
C49 Sn31 C43 132.43(17) . . ?
O31 Sn31 C43 104.02(13) . . ?
C49 Sn31 S31 114.24(13) . . ?
O31 Sn31 S31 84.24(8) . . ?
C43 Sn31 S31 109.79(12) . . ?
C49 Sn31 S32 90.80(12) . . ?
O31 Sn31 S32 152.49(8) . . ?
C43 Sn31 S32 89.08(10) . . ?
S31 Sn31 S32 68.47(3) . . ?
C31 S31 Sn31 91.21(14) . . ?
C31 S32 Sn31 81.92(13) . . ?
C31 N31 C32 123.1(3) . . ?
C31 N31 C36 121.2(3) . . ?
C32 N31 C36 115.7(3) . . ?
C35 O31 Sn31 108.1(2) . . ?
N31 C31 S32 123.4(3) . . ?
N31 C31 S31 118.2(3) . . ?
S32 C31 S31 118.4(2) . . ?
N31 C32 C33 113.7(3) . . ?
C32 C33 C34 112.3(3) . . ?
C35 C34 C33 116.5(3) 2_755 . ?
O32 C35 O31 122.0(4) . . ?
O32 C35 C34 121.3(4) . 2_755 ?
O31 C35 C34 116.7(3) . 2_755 ?
N31 C36 C37 113.6(4) . . ?
C42 C37 C38 118.9(5) . . ?
C42 C37 C36 122.1(4) . . ?
C38 C37 C36 118.9(5) . . ?
C37 C38 C39 119.9(7) . . ?
C40 C39 C38 120.3(8) . . ?
C39 C40 C41 120.5(8) . . ?
C40 C41 C42 119.6(8) . . ?
C37 C42 C41 120.7(6) . . ?
C44 C43 C48 118.9(4) . . ?
C44 C43 Sn31 120.5(3) . . ?
C48 C43 Sn31 120.6(3) . . ?
C43 C44 C45 120.3(5) . . ?
C46 C45 C44 120.3(5) . . ?
C47 C46 C45 120.1(5) . . ?
C46 C47 C48 119.9(5) . . ?
C43 C48 C47 120.5(5) . . ?
C50 C49 C54 117.1(5) . . ?
C50 C49 Sn31 122.7(4) . . ?
C54 C49 Sn31 120.1(4) . . ?
C49 C50 C51 121.9(6) . . ?
C52 C51 C50 121.4(7) . . ?
C51 C52 C53 118.6(6) . . ?
C52 C53 C54 120.2(6) . . ?
C49 C54 C53 120.8(6) . . ?
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 O1 2.120(3) . ?
Sn1 C19 2.121(4) . ?
Sn1 C13 2.122(4) . ?
Sn1 S1 2.4599(10) . ?
Sn1 S2 2.8611(11) . ?
S1 C1 1.749(4) . ?
S2 C1 1.688(4) . ?
N1 C1 1.325(5) . ?
N1 C6 1.466(5) . ?
N1 C2 1.468(5) . ?
O1 C5 1.299(5) . ?
O2 C5 1.225(5) . ?
C2 C3 1.511(6) . ?
C3 C4 1.520(6) . ?
C4 C5 1.489(6) 2_766 ?
C5 C4 1.489(6) 2_766 ?
C6 C7 1.501(6) . ?
C7 C8 1.371(6) . ?
C7 C12 1.375(6) . ?
C8 C9 1.376(7) . ?
C9 C10 1.380(7) . ?
C10 C11 1.370(8) . ?
C11 C12 1.371(7) . ?
C13 C18 1.339(7) . ?
C13 C14 1.367(6) . ?
C14 C15 1.388(7) . ?
C15 C16 1.360(8) . ?
C16 C17 1.313(8) . ?
C17 C18 1.404(8) . ?
C19 C24 1.367(6) . ?
C19 C20 1.384(6) . ?
C20 C21 1.383(7) . ?
C21 C22 1.369(9) . ?
C22 C23 1.359(8) . ?
C23 C24 1.381(7) . ?
Sn31 C49 2.103(4) . ?
Sn31 O31 2.113(3) . ?
Sn31 C43 2.116(4) . ?
Sn31 S31 2.4578(11) . ?
Sn31 S32 2.7832(11) . ?
S31 C31 1.752(4) . ?
S32 C31 1.695(4) . ?
N31 C31 1.321(5) . ?
N31 C32 1.463(5) . ?
N31 C36 1.466(5) . ?
O31 C35 1.295(5) . ?
O32 C35 1.218(4) . ?
C32 C33 1.502(5) . ?
C33 C34 1.513(5) . ?
C34 C35 1.506(5) 2_755 ?
C35 C34 1.506(5) 2_755 ?
C36 C37 1.507(6) . ?
C37 C42 1.356(7) . ?
C37 C38 1.376(7) . ?
C38 C39 1.382(10) . ?
C39 C40 1.342(12) . ?
C40 C41 1.355(11) . ?
C41 C42 1.383(8) . ?
C43 C44 1.367(6) . ?
C43 C48 1.379(6) . ?
C44 C45 1.383(7) . ?
C45 C46 1.364(8) . ?
C46 C47 1.356(7) . ?
C47 C48 1.383(6) . ?
C49 C50 1.323(7) . ?
C49 C54 1.351(6) . ?
C50 C51 1.387(9) . ?
C51 C52 1.291(10) . ?
C52 C53 1.357(9) . ?
C53 C54 1.383(8) . ?
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
O1 Sn1 S1 C1 174.34(16) . . . . ?
C19 Sn1 S1 C1 -87.05(17) . . . . ?
C13 Sn1 S1 C1 71.45(18) . . . . ?
S2 Sn1 S1 C1 -6.25(13) . . . . ?
O1 Sn1 S2 C1 7.7(2) . . . . ?
C19 Sn1 S2 C1 119.54(18) . . . . ?
C13 Sn1 S2 C1 -107.94(18) . . . . ?
S1 Sn1 S2 C1 6.56(14) . . . . ?
C19 Sn1 O1 C5 66.9(3) . . . . ?
C13 Sn1 O1 C5 -73.2(3) . . . . ?
S1 Sn1 O1 C5 176.8(3) . . . . ?
S2 Sn1 O1 C5 175.8(2) . . . . ?
C6 N1 C1 S2 -0.5(5) . . . . ?
C2 N1 C1 S2 -178.0(3) . . . . ?
C6 N1 C1 S1 177.9(3) . . . . ?
C2 N1 C1 S1 0.4(5) . . . . ?
Sn1 S2 C1 N1 168.7(3) . . . . ?
Sn1 S2 C1 S1 -9.7(2) . . . . ?
Sn1 S1 C1 N1 -167.3(3) . . . . ?
Sn1 S1 C1 S2 11.1(2) . . . . ?
C1 N1 C2 C3 -99.1(4) . . . . ?
C6 N1 C2 C3 83.3(4) . . . . ?
N1 C2 C3 C4 -177.3(3) . . . . ?
C2 C3 C4 C5 -80.9(5) . . . 2_766 ?
Sn1 O1 C5 O2 3.2(5) . . . . ?
Sn1 O1 C5 C4 -176.6(3) . . . 2_766 ?
C1 N1 C6 C7 -79.1(5) . . . . ?
C2 N1 C6 C7 98.6(4) . . . . ?
N1 C6 C7 C8 -23.5(6) . . . . ?
N1 C6 C7 C12 157.1(4) . . . . ?
C12 C7 C8 C9 -0.1(7) . . . . ?
C6 C7 C8 C9 -179.5(5) . . . . ?
C7 C8 C9 C10 -0.5(8) . . . . ?
C8 C9 C10 C11 1.7(8) . . . . ?
C9 C10 C11 C12 -2.4(8) . . . . ?
C10 C11 C12 C7 1.9(8) . . . . ?
C8 C7 C12 C11 -0.6(7) . . . . ?
C6 C7 C12 C11 178.9(4) . . . . ?
O1 Sn1 C13 C18 74.0(5) . . . . ?
C19 Sn1 C13 C18 -47.3(6) . . . . ?
S1 Sn1 C13 C18 160.3(5) . . . . ?
S2 Sn1 C13 C18 -135.6(5) . . . . ?
O1 Sn1 C13 C14 -108.3(4) . . . . ?
C19 Sn1 C13 C14 130.3(4) . . . . ?
S1 Sn1 C13 C14 -22.1(4) . . . . ?
S2 Sn1 C13 C14 42.0(4) . . . . ?
C18 C13 C14 C15 -0.5(8) . . . . ?
Sn1 C13 C14 C15 -178.2(4) . . . . ?
C13 C14 C15 C16 1.4(9) . . . . ?
C14 C15 C16 C17 -1.8(11) . . . . ?
C15 C16 C17 C18 1.2(13) . . . . ?
C14 C13 C18 C17 -0.1(10) . . . . ?
Sn1 C13 C18 C17 177.5(6) . . . . ?
C16 C17 C18 C13 -0.3(13) . . . . ?
O1 Sn1 C19 C24 97.7(3) . . . . ?
C13 Sn1 C19 C24 -139.4(3) . . . . ?
S1 Sn1 C19 C24 13.0(4) . . . . ?
S2 Sn1 C19 C24 -52.2(3) . . . . ?
O1 Sn1 C19 C20 -84.1(4) . . . . ?
C13 Sn1 C19 C20 38.7(5) . . . . ?
S1 Sn1 C19 C20 -168.8(3) . . . . ?
S2 Sn1 C19 C20 125.9(4) . . . . ?
C24 C19 C20 C21 0.3(7) . . . . ?
Sn1 C19 C20 C21 -177.8(4) . . . . ?
C19 C20 C21 C22 -1.9(9) . . . . ?
C20 C21 C22 C23 1.3(10) . . . . ?
C21 C22 C23 C24 0.8(9) . . . . ?
C20 C19 C24 C23 1.8(7) . . . . ?
Sn1 C19 C24 C23 180.0(4) . . . . ?
C22 C23 C24 C19 -2.4(8) . . . . ?
C49 Sn31 S31 C31 -81.73(19) . . . . ?
O31 Sn31 S31 C31 -177.37(16) . . . . ?
C43 Sn31 S31 C31 79.78(17) . . . . ?
S32 Sn31 S31 C31 -1.01(13) . . . . ?
C49 Sn31 S32 C31 116.89(18) . . . . ?
O31 Sn31 S32 C31 8.9(2) . . . . ?
C43 Sn31 S32 C31 -110.69(18) . . . . ?
S31 Sn31 S32 C31 1.05(14) . . . . ?
C49 Sn31 O31 C35 68.2(3) . . . . ?
C43 Sn31 O31 C35 -69.1(3) . . . . ?
S31 Sn31 O31 C35 -178.1(3) . . . . ?
S32 Sn31 O31 C35 174.61(19) . . . . ?
C32 N31 C31 S32 178.0(3) . . . . ?
C36 N31 C31 S32 -4.2(5) . . . . ?
C32 N31 C31 S31 -2.2(5) . . . . ?
C36 N31 C31 S31 175.6(3) . . . . ?
Sn31 S32 C31 N31 178.3(3) . . . . ?
Sn31 S32 C31 S31 -1.6(2) . . . . ?
Sn31 S31 C31 N31 -178.1(3) . . . . ?
Sn31 S31 C31 S32 1.7(2) . . . . ?
C31 N31 C32 C33 94.5(4) . . . . ?
C36 N31 C32 C33 -83.5(4) . . . . ?
N31 C32 C33 C34 -179.9(3) . . . . ?
C32 C33 C34 C35 76.8(5) . . . 2_755 ?
Sn31 O31 C35 O32 6.2(5) . . . . ?
Sn31 O31 C35 C34 -171.0(3) . . . 2_755 ?
C31 N31 C36 C37 105.2(5) . . . . ?
C32 N31 C36 C37 -76.8(5) . . . . ?
N31 C36 C37 C42 -40.5(6) . . . . ?
N31 C36 C37 C38 142.5(4) . . . . ?
C42 C37 C38 C39 1.2(8) . . . . ?
C36 C37 C38 C39 178.3(5) . . . . ?
C37 C38 C39 C40 -2.0(11) . . . . ?
C38 C39 C40 C41 2.7(13) . . . . ?
C39 C40 C41 C42 -2.6(12) . . . . ?
C38 C37 C42 C41 -1.0(8) . . . . ?
C36 C37 C42 C41 -178.0(5) . . . . ?
C40 C41 C42 C37 1.7(9) . . . . ?
C49 Sn31 C43 C44 -171.4(3) . . . . ?
O31 Sn31 C43 C44 -57.2(4) . . . . ?
S31 Sn31 C43 C44 31.7(4) . . . . ?
S32 Sn31 C43 C44 98.4(3) . . . . ?
C49 Sn31 C43 C48 8.9(4) . . . . ?
O31 Sn31 C43 C48 123.1(3) . . . . ?
S31 Sn31 C43 C48 -148.1(3) . . . . ?
S32 Sn31 C43 C48 -81.4(3) . . . . ?
C48 C43 C44 C45 -0.1(7) . . . . ?
Sn31 C43 C44 C45 -179.8(3) . . . . ?
C43 C44 C45 C46 -0.8(7) . . . . ?
C44 C45 C46 C47 1.7(8) . . . . ?
C45 C46 C47 C48 -1.7(8) . . . . ?
C44 C43 C48 C47 0.1(7) . . . . ?
Sn31 C43 C48 C47 179.9(3) . . . . ?
C46 C47 C48 C43 0.8(7) . . . . ?
O31 Sn31 C49 C50 -149.8(6) . . . . ?
C43 Sn31 C49 C50 -33.0(7) . . . . ?
S31 Sn31 C49 C50 123.2(6) . . . . ?
S32 Sn31 C49 C50 56.5(6) . . . . ?
O31 Sn31 C49 C54 32.6(4) . . . . ?
C43 Sn31 C49 C54 149.5(4) . . . . ?
S31 Sn31 C49 C54 -54.4(5) . . . . ?
S32 Sn31 C49 C54 -121.1(4) . . . . ?
C54 C49 C50 C51 -1.7(13) . . . . ?
Sn31 C49 C50 C51 -179.3(8) . . . . ?
C49 C50 C51 C52 0.1(18) . . . . ?
C50 C51 C52 C53 1.1(16) . . . . ?
C51 C52 C53 C54 -0.8(13) . . . . ?
C50 C49 C54 C53 2.0(10) . . . . ?
Sn31 C49 C54 C53 179.7(5) . . . . ?
C52 C53 C54 C49 -0.8(10) . . . . ?
