#------------------------------------------------------------------------------
#$Date: 2023-11-02 14:44:28 +0200 (Thu, 02 Nov 2023) $
#$Revision: 287245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/02/1570234.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_1570234
loop_
_publ_author_name
'Babacar Mbaye'
'Mouhamadou Birame Diop'
'Mouhamadou Sembene Boye'
'Thierry Maris'
'Aminata Diasse-Sarr'
'Libasse Diop'
_publ_section_title
;
 Crystal Structure of Tetrakis(dimethyl N-cyanodithioiminocarbonate)
 Bis[(aqua)mu2-hydroxy-n-butyldichloridotin(IV)]
;
_journal_name_full               'Journal of Chemical Crystallography'
_journal_page_first              547
_journal_page_last               554
_journal_paper_doi               10.1007/s10870-023-00992-2
_journal_volume                  53
_journal_year                    2023
_chemical_formula_moiety         'C8 H24 Cl4 O4 Sn2, 4(C4 H6 N2 S2)'
_chemical_formula_sum            'C24 H48 Cl4 N8 O4 S8 Sn2'
_chemical_formula_weight         1148.36
_chemical_name_systematic
;
Tetrakis(dimethyl N-cyanodithioiminocarbonate)
Bis[(aqua)mu2-hydroxy-n-butyldichloridotin(IV)]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                106.236(5)
_cell_angle_beta                 111.510(5)
_cell_angle_gamma                97.710(6)
_cell_formula_units_Z            1
_cell_length_a                   9.8208(15)
_cell_length_b                   11.2664(17)
_cell_length_c                   12.0446(18)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    150
_cell_measurement_theta_max      57.122
_cell_measurement_theta_min      3.675
_cell_volume                     1147.9(3)
_computing_cell_refinement
;
SAINT (2020) V8.40B; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 3 (2019) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2020) V8.40B; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'Bruker CMOS Photon III '
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40500
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.154
_diffrn_reflns_theta_min         3.673
_diffrn_source                   'Metal Jet'
_diffrn_source_current           2.86
_diffrn_source_power             0.19945639999999998
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_source_voltage           69.74
_exptl_absorpt_coefficient_mu    9.813
_exptl_absorpt_correction_T_max  0.1338
_exptl_absorpt_correction_T_min  0.0381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1159 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.2848.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       Block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4681
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0321P)²+0.2416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4536
_reflns_number_total             4681
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bmdiop051.cif
_cod_data_source_block           bmdiop051
_cod_database_code               1570234
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6797(2) 0.48465(17) 0.80333(16) 0.0376(3) Uani 1 1 d . . . . .
H1A H 0.738668 0.573640 0.860391 0.045 Uiso 1 1 calc R U . . .
H1B H 0.580368 0.470323 0.807706 0.045 Uiso 1 1 calc R U . . .
Cl1 Cl 0.49982(5) 0.23557(4) 0.51105(4) 0.04378(10) Uani 1 1 d . . . . .
O1 O 0.57402(13) 0.48613(11) 0.43711(11) 0.0353(2) Uani 1 1 d D . . . .
Sn1 Sn 0.64153(2) 0.46571(2) 0.61157(2) 0.03373(5) Uani 1 1 d . . . . .
C2 C 0.7638(2) 0.39271(17) 0.85321(16) 0.0387(4) Uani 1 1 d . . . . .
H2A H 0.855990 0.396968 0.837323 0.046 Uiso 1 1 calc R U . . .
H2B H 0.697891 0.303966 0.806014 0.046 Uiso 1 1 calc R U . . .
Cl2 Cl 0.87299(5) 0.42351(5) 0.60314(4) 0.04629(10) Uani 1 1 d . . . . .
O2 O 0.74746(14) 0.67506(12) 0.67327(12) 0.0405(3) Uani 1 1 d D . . . .
H2C H 0.751822 0.714515 0.748415 0.061 Uiso 1 1 d R U . . .
H2D H 0.687690 0.707165 0.623105 0.061 Uiso 1 1 d DR U . . .
C3 C 0.8093(2) 0.42516(17) 0.99658(16) 0.0405(4) Uani 1 1 d . . . . .
H3A H 0.873450 0.514510 1.043255 0.049 Uiso 1 1 calc R U . . .
H3B H 0.716642 0.419873 1.011930 0.049 Uiso 1 1 calc R U . . .
C4 C 0.8954(2) 0.3361(2) 1.04940(19) 0.0488(4) Uani 1 1 d . . . . .
H4A H 0.921616 0.361073 1.140952 0.073 Uiso 1 1 calc R U . . .
H4B H 0.831667 0.247686 1.004968 0.073 Uiso 1 1 calc R U . . .
H4C H 0.988535 0.342359 1.036305 0.073 Uiso 1 1 calc R U . . .
C1A C 0.4380(2) 0.20022(18) -0.11057(18) 0.0428(4) Uani 1 1 d . . . . .
N1A N 0.5272(2) 0.19027(16) -0.00208(16) 0.0432(4) Uani 0.8960(13) 1 d . . P A
-1
S1A S 0.35232(6) 0.32325(5) -0.11258(5) 0.04934(15) Uani 0.8960(13) 1 d . . P A
-1
C2A C 0.2479(3) 0.2984(3) -0.2789(2) 0.0671(6) Uani 1 1 d . . . . .
H2AD H 0.196018 0.366148 -0.286418 0.101 Uiso 0.8960(13) 1 calc R U P A -1
H2AE H 0.318160 0.300665 -0.319208 0.101 Uiso 0.8960(13) 1 calc R U P A -1
H2AF H 0.172798 0.214777 -0.321474 0.101 Uiso 0.8960(13) 1 calc R U P A -1
H2AA H 0.185276 0.288789 -0.367226 0.101 Uiso 0.1040(13) 1 calc R U P A -2
H2AB H 0.184767 0.300796 -0.231818 0.101 Uiso 0.1040(13) 1 calc R U P A -2
H2AC H 0.329133 0.378269 -0.238091 0.101 Uiso 0.1040(13) 1 calc R U P A -2
N2A N 0.5914(2) 0.34745(18) 0.21119(16) 0.0540(4) Uani 1 1 d . . . . .
S2A S 0.41239(7) 0.08709(5) -0.25265(5) 0.05033(15) Uani 0.8960(13) 1 d . . P A
-1
C3A C 0.5273(4) -0.0123(2) -0.1987(3) 0.0722(7) Uani 1 1 d . . . . .
H3AD H 0.521457 -0.081209 -0.272457 0.108 Uiso 0.8960(13) 1 calc R U P A -1
H3AE H 0.632752 0.038987 -0.146897 0.108 Uiso 0.8960(13) 1 calc R U P A -1
H3AF H 0.490907 -0.049550 -0.146981 0.108 Uiso 0.8960(13) 1 calc R U P A -1
H3AA H 0.587476 -0.066258 -0.162963 0.108 Uiso 0.1040(13) 1 calc R U P A -2
H3AB H 0.423597 -0.064499 -0.257245 0.108 Uiso 0.1040(13) 1 calc R U P A -2
H3AC H 0.573289 0.024838 -0.245252 0.108 Uiso 0.1040(13) 1 calc R U P A -2
C4A C 0.5564(3) 0.2791(2) 0.1095(2) 0.0434(5) Uani 0.8960(13) 1 d . . P A -1
S1C S 0.3148(5) 0.1893(5) -0.2781(4) 0.0465(12) Uani 0.1040(13) 1 d . . P A -2
S2C S 0.5232(6) 0.0943(5) -0.0915(5) 0.0503(13) Uani 0.1040(13) 1 d . . P A -2
N1C N 0.4162(16) 0.2949(14) -0.0289(13) 0.040(3) Uani 0.1040(13) 1 d . . P A -2
C4C C 0.509(3) 0.310(2) 0.097(2) 0.0434(5) Uani 0.1040(13) 1 d . . P A -2
C1B C 0.9774(2) 1.00264(17) 1.23230(17) 0.0399(4) Uani 1 1 d . . . . .
N1B N 0.8751(3) 1.0039(2) 1.1255(2) 0.0439(5) Uani 0.6798(13) 1 d . . P B -1
S1B S 1.01055(8) 1.11825(6) 1.37565(6) 0.04497(18) Uani 0.6798(13) 1 d . . P B
-1
C2B C 0.8985(3) 1.2206(2) 1.3290(2) 0.0571(5) Uani 1 1 d . . . . .
H2BD H 0.910332 1.289908 1.405147 0.086 Uiso 0.6798(13) 1 calc R U P B -1
H2BE H 0.931060 1.257133 1.275121 0.086 Uiso 0.6798(13) 1 calc R U P B -1
H2BF H 0.791645 1.171681 1.280953 0.086 Uiso 0.6798(13) 1 calc R U P B -1
H2BA H 0.837171 1.279944 1.308754 0.086 Uiso 0.3202(13) 1 calc R U P B -2
H2BB H 0.869470 1.182250 1.383505 0.086 Uiso 0.3202(13) 1 calc R U P B -2
H2BC H 1.006149 1.267370 1.374102 0.086 Uiso 0.3202(13) 1 calc R U P B -2
N2B N 0.8186(2) 0.84473(17) 0.91404(16) 0.0535(4) Uani 1 1 d . . . . .
S2B S 1.07244(8) 0.88461(7) 1.23505(7) 0.04816(19) Uani 0.6798(13) 1 d . . P B
-1
C3B C 1.1961(3) 0.9232(2) 1.3966(2) 0.0609(6) Uani 1 1 d . . . . .
H3BD H 1.253771 0.859068 1.404326 0.091 Uiso 0.6798(13) 1 calc R U P B -1
H3BE H 1.266468 1.008031 1.428471 0.091 Uiso 0.6798(13) 1 calc R U P B -1
H3BF H 1.137031 0.924116 1.446912 0.091 Uiso 0.6798(13) 1 calc R U P B -1
H3BA H 1.266660 0.940340 1.485078 0.091 Uiso 0.3202(13) 1 calc R U P B -2
H3BB H 1.123563 0.839182 1.362522 0.091 Uiso 0.3202(13) 1 calc R U P B -2
H3BC H 1.253106 0.923780 1.344756 0.091 Uiso 0.3202(13) 1 calc R U P B -2
C4B C 0.8485(4) 0.9154(4) 1.0139(3) 0.0437(7) Uani 0.6798(13) 1 d . . P B -1
S1D S 0.86822(17) 1.10304(14) 1.19159(14) 0.0430(4) Uani 0.3202(13) 1 d . . P B
-2
S2D S 1.10020(18) 1.03935(14) 1.39219(13) 0.0463(4) Uani 0.3202(13) 1 d . . P B
-2
N1D N 0.9840(6) 0.9041(4) 1.1467(5) 0.0443(11) Uani 0.3202(13) 1 d . . P B -2
C4D C 0.8925(9) 0.8766(7) 1.0224(7) 0.0442(16) Uani 0.3202(13) 1 d . . P B -2
H1 H 0.593(3) 0.446(2) 0.3800(19) 0.052(6) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.1164 4.3256 '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
H1A C1 H1B 107.6 . .
Sn1 C1 H1A 108.6 . .
Sn1 C1 H1B 108.6 . .
C2 C1 H1A 108.6 . .
C2 C1 H1B 108.6 . .
C2 C1 Sn1 114.50(11) . .
Sn1 O1 Sn1 109.16(5) . 2_666
Sn1 O1 H1 118.7(17) 2_666 .
Sn1 O1 H1 124.2(17) . .
C1 Sn1 Cl1 96.58(5) . .
C1 Sn1 O1 95.44(6) . 2_666
C1 Sn1 Cl2 102.54(5) . .
C1 Sn1 O2 91.07(6) . .
O1 Sn1 C1 163.97(6) . .
O1 Sn1 Cl1 88.58(4) 2_666 .
O1 Sn1 Cl1 91.46(4) . .
O1 Sn1 O1 70.84(5) . 2_666
O1 Sn1 Cl2 161.49(3) 2_666 .
O1 Sn1 Cl2 90.72(3) . .
O1 Sn1 O2 80.08(5) . .
O1 Sn1 O2 86.33(5) 2_666 .
Cl2 Sn1 Cl1 93.661(19) . .
O2 Sn1 Cl1 171.18(3) . .
O2 Sn1 Cl2 88.94(4) . .
C1 C2 H2A 109.3 . .
C1 C2 H2B 109.3 . .
C1 C2 C3 111.73(14) . .
H2A C2 H2B 107.9 . .
C3 C2 H2A 109.3 . .
C3 C2 H2B 109.3 . .
Sn1 O2 H2C 109.3 . .
Sn1 O2 H2D 109.3 . .
H2C O2 H2D 104.5 . .
C2 C3 H3A 109.0 . .
C2 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
C4 C3 C2 112.89(15) . .
C4 C3 H3A 109.0 . .
C4 C3 H3B 109.0 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1A C1A S1A 121.72(14) . .
N1A C1A S2A 118.25(15) . .
S1A C1A S2A 120.02(11) . .
S2C C1A S1C 119.3(3) . .
N1C C1A S1C 107.8(6) . .
N1C C1A S2C 132.2(6) . .
C1A N1A C4A 120.23(19) . .
C1A S1A C2A 105.55(11) . .
S1A C2A H2AD 109.5 . .
S1A C2A H2AE 109.5 . .
S1A C2A H2AF 109.5 . .
H2AD C2A H2AE 109.5 . .
H2AD C2A H2AF 109.5 . .
H2AE C2A H2AF 109.5 . .
H2AA C2A H2AB 109.5 . .
H2AA C2A H2AC 109.5 . .
H2AB C2A H2AC 109.5 . .
S1C C2A H2AA 109.5 . .
S1C C2A H2AB 109.5 . .
S1C C2A H2AC 109.5 . .
C1A S2A C3A 102.20(11) . .
S2A C3A H3AD 109.5 . .
S2A C3A H3AE 109.5 . .
S2A C3A H3AF 109.5 . .
H3AD C3A H3AE 109.5 . .
H3AD C3A H3AF 109.5 . .
H3AE C3A H3AF 109.5 . .
H3AA C3A H3AB 109.5 . .
H3AA C3A H3AC 109.5 . .
H3AB C3A H3AC 109.5 . .
S2C C3A H3AA 109.5 . .
S2C C3A H3AB 109.5 . .
S2C C3A H3AC 109.5 . .
N2A C4A N1A 172.4(3) . .
C2A S1C C1A 112.3(3) . .
C3A S2C C1A 124.7(3) . .
C1A N1C C4C 110.3(13) . .
N2A C4C N1C 168(2) . .
N1B C1B S1B 118.98(16) . .
N1B C1B S2B 122.11(16) . .
S2B C1B S1B 118.82(11) . .
S1D C1B S2D 119.54(12) . .
N1D C1B S1D 122.5(2) . .
N1D C1B S2D 117.6(2) . .
C1B N1B C4B 119.7(3) . .
C1B S1B C2B 103.79(10) . .
S1B C2B H2BD 109.5 . .
S1B C2B H2BE 109.5 . .
S1B C2B H2BF 109.5 . .
H2BD C2B H2BE 109.5 . .
H2BD C2B H2BF 109.5 . .
H2BE C2B H2BF 109.5 . .
H2BA C2B H2BB 109.5 . .
H2BA C2B H2BC 109.5 . .
H2BB C2B H2BC 109.5 . .
S1D C2B H2BA 109.5 . .
S1D C2B H2BB 109.5 . .
S1D C2B H2BC 109.5 . .
C1B S2B C3B 105.67(11) . .
S2B C3B H3BD 109.5 . .
S2B C3B H3BE 109.5 . .
S2B C3B H3BF 109.5 . .
H3BD C3B H3BE 109.5 . .
H3BD C3B H3BF 109.5 . .
H3BE C3B H3BF 109.5 . .
H3BA C3B H3BB 109.5 . .
H3BA C3B H3BC 109.5 . .
H3BB C3B H3BC 109.5 . .
S2D C3B H3BA 109.5 . .
S2D C3B H3BB 109.5 . .
S2D C3B H3BC 109.5 . .
N2B C4B N1B 174.7(4) . .
C2B S1D C1B 107.54(12) . .
C3B S2D C1B 106.84(13) . .
C1B N1D C4D 118.3(5) . .
N2B C4D N1D 174.6(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 Sn1 2.1423(17) .
C1 C2 1.526(2) .
Cl1 Sn1 2.4832(6) .
O1 Sn1 2.1668(12) 2_666
O1 Sn1 2.0488(12) .
O1 H1 0.808(16) .
Sn1 Cl2 2.4157(6) .
Sn1 O2 2.2343(13) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.534(2) .
O2 H2C 0.8718 .
O2 H2D 0.8715 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.522(3) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C1A N1A 1.325(3) .
C1A S1A 1.717(2) .
C1A S2A 1.7306(19) .
C1A S1C 1.893(5) .
C1A S2C 1.568(5) .
C1A N1C 1.335(14) .
N1A C4A 1.333(3) .
S1A C2A 1.801(2) .
C2A H2AD 0.9800 .
C2A H2AE 0.9800 .
C2A H2AF 0.9800 .
C2A H2AA 0.9800 .
C2A H2AB 0.9800 .
C2A H2AC 0.9800 .
C2A S1C 1.470(5) .
N2A C4A 1.143(3) .
N2A C4C 1.22(2) .
S2A C3A 1.777(3) .
C3A H3AD 0.9800 .
C3A H3AE 0.9800 .
C3A H3AF 0.9800 .
C3A H3AA 0.9800 .
C3A H3AB 0.9800 .
C3A H3AC 0.9800 .
C3A S2C 1.514(5) .
N1C C4C 1.40(3) .
C1B N1B 1.315(3) .
C1B S1B 1.7320(19) .
C1B S2B 1.7252(19) .
C1B S1D 1.708(2) .
C1B S2D 1.747(2) .
C1B N1D 1.314(5) .
N1B C4B 1.339(4) .
S1B C2B 1.762(2) .
C2B H2BD 0.9800 .
C2B H2BE 0.9800 .
C2B H2BF 0.9800 .
C2B H2BA 0.9800 .
C2B H2BB 0.9800 .
C2B H2BC 0.9800 .
C2B S1D 1.700(3) .
N2B C4B 1.144(4) .
N2B C4D 1.154(8) .
S2B C3B 1.761(2) .
C3B H3BD 0.9800 .
C3B H3BE 0.9800 .
C3B H3BF 0.9800 .
C3B H3BA 0.9800 .
C3B H3BB 0.9800 .
C3B H3BC 0.9800 .
C3B S2D 1.713(3) .
N1D C4D 1.350(9) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2C N2B 0.87 1.93 2.758(2) 159.3 . yes
O2 H2D Cl1 0.87 2.27 3.1293(13) 170.3 2_666 yes
C3A H3AD Cl1 0.98 2.83 3.788(3) 166.7 2_655 yes
C3A H3AA N2B 0.98 2.57 3.498(3) 158.0 1_544 yes
C2B H2BD Cl2 0.98 2.62 3.567(2) 162.4 1_566 yes
C2B H2BA N2A 0.98 2.59 3.508(3) 156.3 1_566 yes
C3B H3BD Cl1 0.98 2.74 3.669(2) 157.9 2_767 yes
C3B H3BE Cl1 0.98 2.85 3.825(3) 171.8 1_666 yes
O1 H1 N2A 0.808(16) 2.020(17) 2.812(2) 167(2) . yes
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
C1 C2 C3 C4 -179.15(15) . . . .
Sn1 C1 C2 C3 171.03(12) . . . .
C1A N1C C4C N2A 143(9) . . . .
N1A C1A S1A C2A 178.73(17) . . . .
N1A C1A S2A C3A -0.57(19) . . . .
S1A C1A N1A C4A -2.1(3) . . . .
S1A C1A S2A C3A 178.00(13) . . . .
S2A C1A N1A C4A 176.49(16) . . . .
S2A C1A S1A C2A 0.20(15) . . . .
S1C C1A S2C C3A 6.1(6) . . . .
S1C C1A N1C C4C -178.2(12) . . . .
S2C C1A S1C C2A -177.9(3) . . . .
S2C C1A N1C C4C 11.3(18) . . . .
N1C C1A S1C C2A 10.2(8) . . . .
N1C C1A S2C C3A 175.7(9) . . . .
N1B C1B S1B C2B -5.5(2) . . . .
N1B C1B S2B C3B 179.80(19) . . . .
S1B C1B N1B C4B 179.8(2) . . . .
S1B C1B S2B C3B -3.66(16) . . . .
S2B C1B N1B C4B -3.7(4) . . . .
S2B C1B S1B C2B 177.82(13) . . . .
S1D C1B S2D C3B -177.43(14) . . . .
S1D C1B N1D C4D -4.8(7) . . . .
S2D C1B S1D C2B -3.94(19) . . . .
S2D C1B N1D C4D -178.3(5) . . . .
N1D C1B S1D C2B -177.3(3) . . . .
N1D C1B S2D C3B -3.7(3) . . . .

_cod_database_fobs_code 1570234
