#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:18:01 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273383 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061216.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_7061216
loop_
_publ_author_name
'Makarov, Alexander Yu.'
'Volkova, Yulia M.'
'Zikirin, Samat B.'
'Irtegova, Irina G.'
'Bagryanskaya, Irina Yu.'
'Gatilov, Yuri V.'
'Nefedov, Andrey A.'
'Zibarev, Andrey V.'
_publ_section_title
;
 New 3,1,2,4-benzothiaselenadiazines, related π-heterocycles including
 Herz cations, radicals and molecular complexes, and Bunte salts
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3687
_journal_page_last               3696
_journal_paper_doi               10.1039/D1NJ05979C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety
'C14 H21.33 Cl0.67 N2 O2 S2, C14 H20 N S2, Cl'
_chemical_formula_sum            'C28 H41.33 Cl1.67 N3 O2 S4'
_chemical_formula_weight         639.41
_chemical_name_systematic
'1 : 1 complex between 4,7-Di-tert-butyl-1,2,3-benzodithiazolium chloride and 5,8-Di-tert-butyl-7-chlor-1,3,2,4-benzodithiadiazine 3,3-dioxide'
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-11 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                113.319(3)
_cell_angle_beta                 98.895(3)
_cell_angle_gamma                103.186(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5054(7)
_cell_length_b                   12.3360(8)
_cell_length_c                   14.6228(10)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.23
_cell_volume                     1629.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10427
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.070
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.9166
_exptl_absorpt_correction_T_min  0.7655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             677
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0629P)²+0.9988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5218
_reflns_number_total             7060
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05979c2.cif
_cod_data_source_block           25_26_vim201f
_cod_depositor_comments
'Adding full bibliography for 7061215--7061218.cif.'
_cod_original_cell_volume        1629.55(19)
_cod_database_code               7061216
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.956
loop_
_space_group_symop_operation_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_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
S1 S 0.37300(6) 0.74188(6) 1.28541(5) 0.03999(16) Uani 1 1 d . . . . .
S1' S 0.77250(7) -0.13931(6) 0.75238(6) 0.04877(19) Uani 1 1 d . . . . .
S3 S 0.61359(7) -0.31709(6) 0.55158(5) 0.04542(18) Uani 1 1 d . . . . .
S2 S 0.53025(7) 0.90107(6) 1.36924(5) 0.04586(18) Uani 1 1 d . . . . .
Cl1 Cl 0.27841(7) 0.95338(6) 1.40493(5) 0.04828(18) Uani 1 1 d . . . . .
C7' C 0.4915(3) 0.0201(3) 0.8459(2) 0.0533(7) Uani 0.668(4) 1 d . . P A 1
Cl2 Cl 0.46454(16) 0.16272(12) 0.91270(11) 0.0788(6) Uani 0.668(4) 1 d . . P A 1
C7" C 0.4915(3) 0.0201(3) 0.8459(2) 0.0533(7) Uani 0.332(4) 1 d . . P A 2
H1 H 0.485099 0.094826 0.892677 0.064 Uiso 0.332(4) 1 calc R U P A 2
O1 O 0.6577(2) -0.42215(18) 0.53701(18) 0.0643(6) Uani 1 1 d . . . . .
O2 O 0.5535(2) -0.3095(2) 0.46128(15) 0.0630(6) Uani 1 1 d . . . . .
N2 N 0.7362(2) -0.1869(2) 0.62326(17) 0.0452(5) Uani 1 1 d . . . . .
H2 H 0.780204 -0.144614 0.596867 0.054 Uiso 1 1 calc R U . . .
N4 N 0.5153(2) -0.31205(19) 0.62868(16) 0.0430(5) Uani 1 1 d . . . . .
H4 H 0.470811 -0.381014 0.626827 0.052 Uiso 1 1 calc R U . . .
N3 N 0.6504(2) 0.8501(2) 1.33994(17) 0.0434(5) Uani 1 1 d . . . . .
C10' C 0.7179(5) 0.1976(4) 1.0327(3) 0.1027(16) Uani 1 1 d . . . . .
H10D H 0.652340 0.156441 1.057264 0.154 Uiso 1 1 calc R U . . .
H10E H 0.682270 0.250604 1.010126 0.154 Uiso 1 1 calc R U . . .
H10F H 0.800207 0.246841 1.087712 0.154 Uiso 1 1 calc R U . . .
C9' C 0.7483(3) 0.0991(3) 0.9410(2) 0.0489(7) Uani 1 1 d . . . . .
C8' C 0.6172(3) 0.0052(2) 0.85321(19) 0.0411(6) Uani 1 1 d . . . . .
C6' C 0.3720(3) -0.0692(3) 0.7728(2) 0.0493(7) Uani 1 1 d . . . . .
H6' H 0.290470 -0.051897 0.773778 0.059 Uiso 1 1 calc R U . A 1
C5' C 0.3710(3) -0.1828(2) 0.69907(19) 0.0421(6) Uani 1 1 d . . . . .
C13' C 0.2345(3) -0.2802(3) 0.6244(2) 0.0488(7) Uani 1 1 d . . . . .
C14' C 0.2331(4) -0.3147(3) 0.5105(2) 0.0631(8) Uani 1 1 d . . . . .
H14D H 0.145306 -0.371059 0.465950 0.095 Uiso 1 1 calc R U . . .
H14E H 0.301111 -0.353951 0.493748 0.095 Uiso 1 1 calc R U . . .
H14F H 0.252181 -0.240659 0.500845 0.095 Uiso 1 1 calc R U . . .
C15' C 0.1154(3) -0.2318(4) 0.6417(3) 0.0764(10) Uani 1 1 d . . . . .
H15D H 0.032117 -0.296570 0.597126 0.115 Uiso 1 1 calc R U . . .
H15E H 0.124766 -0.162009 0.626391 0.115 Uiso 1 1 calc R U . . .
H15F H 0.114035 -0.206141 0.712601 0.115 Uiso 1 1 calc R U . . .
C11' C 0.8414(4) 0.1697(3) 0.8994(3) 0.0759(11) Uani 1 1 d . . . . .
H11D H 0.922263 0.226280 0.953663 0.114 Uiso 1 1 calc R U . . .
H11E H 0.795386 0.215694 0.874493 0.114 Uiso 1 1 calc R U . . .
H11F H 0.865284 0.111857 0.843652 0.114 Uiso 1 1 calc R U . . .
C12' C 0.8186(5) 0.0305(4) 0.9879(3) 0.0924(14) Uani 1 1 d . . . . .
H12D H 0.855174 -0.021783 0.938080 0.139 Uiso 1 1 calc R U . . .
H12E H 0.754043 -0.019799 1.006680 0.139 Uiso 1 1 calc R U . . .
H12F H 0.890913 0.089860 1.048388 0.139 Uiso 1 1 calc R U . . .
C8A C 0.6193(3) -0.1070(2) 0.77328(19) 0.0388(5) Uani 1 1 d . . . . .
C4A C 0.4992(3) -0.1990(2) 0.69930(18) 0.0380(5) Uani 1 1 d . . . . .
C16' C 0.2086(3) -0.3966(3) 0.6436(3) 0.0624(8) Uani 1 1 d . . . . .
H16D H 0.206355 -0.373445 0.714131 0.094 Uiso 1 1 calc R U . . .
H16E H 0.280146 -0.432176 0.630881 0.094 Uiso 1 1 calc R U . . .
H16F H 0.123068 -0.456731 0.597893 0.094 Uiso 1 1 calc R U . . .
C13 C 0.9118(3) 0.7994(3) 1.4123(2) 0.0615(8) Uani 1 1 d . . . . .
H13A H 0.883200 0.733030 1.430823 0.092 Uiso 1 1 calc R U . . .
H13B H 0.867928 0.860412 1.440755 0.092 Uiso 1 1 calc R U . . .
H13C H 1.008572 0.837541 1.439469 0.092 Uiso 1 1 calc R U . . .
C12 C 0.8727(3) 0.7466(3) 1.2932(2) 0.0473(6) Uani 1 1 d . . . . .
C4 C 0.7206(3) 0.6713(3) 1.25041(19) 0.0413(6) Uani 1 1 d . . . . .
C5 C 0.6719(3) 0.5459(3) 1.1870(2) 0.0546(7) Uani 1 1 d . . . . .
H5 H 0.733847 0.504519 1.166428 0.065 Uiso 1 1 calc R U . . .
C6 C 0.5322(3) 0.4760(3) 1.1512(2) 0.0552(7) Uani 1 1 d . . . . .
H6 H 0.507820 0.391074 1.108345 0.066 Uiso 1 1 calc R U . . .
C7 C 0.4299(3) 0.5249(2) 1.17521(19) 0.0400(6) Uani 1 1 d . . . . .
C8 C 0.2790(3) 0.4461(2) 1.1360(2) 0.0470(6) Uani 1 1 d . . . . .
C9 C 0.2226(3) 0.4513(3) 1.2275(3) 0.0640(9) Uani 1 1 d . . . . .
H9A H 0.130669 0.396295 1.202108 0.096 Uiso 1 1 calc R U . . .
H9B H 0.224424 0.534863 1.268662 0.096 Uiso 1 1 calc R U . . .
H9C H 0.277286 0.425997 1.269073 0.096 Uiso 1 1 calc R U . . .
C10 C 0.2627(4) 0.3079(3) 1.0683(3) 0.0741(10) Uani 1 1 d . . . . .
H10A H 0.314727 0.278656 1.107877 0.111 Uiso 1 1 calc R U . . .
H10B H 0.294828 0.300439 1.008743 0.111 Uiso 1 1 calc R U . . .
H10C H 0.168588 0.258973 1.046207 0.111 Uiso 1 1 calc R U . . .
C14 C 0.9598(3) 0.6653(3) 1.2530(3) 0.0664(9) Uani 1 1 d . . . . .
H14A H 0.940367 0.633908 1.179166 0.100 Uiso 1 1 calc R U . . .
H14B H 0.939944 0.596823 1.270047 0.100 Uiso 1 1 calc R U . . .
H14C H 1.054124 0.713728 1.284297 0.100 Uiso 1 1 calc R U . . .
C15 C 0.9020(3) 0.8527(3) 1.2616(3) 0.0623(8) Uani 1 1 d . . . . .
H15A H 0.997519 0.897850 1.286951 0.093 Uiso 1 1 calc R U . . .
H15B H 0.852170 0.908009 1.290637 0.093 Uiso 1 1 calc R U . . .
H15C H 0.874509 0.818536 1.187500 0.093 Uiso 1 1 calc R U . . .
C3A C 0.6185(2) 0.7269(2) 1.27649(18) 0.0371(5) Uani 1 1 d . . . . .
C7A C 0.4762(2) 0.6556(2) 1.23991(18) 0.0351(5) Uani 1 1 d . . . . .
C11 C 0.1971(3) 0.4915(3) 1.0712(3) 0.0659(9) Uani 1 1 d . . . . .
H11A H 0.233430 0.487344 1.013951 0.099 Uiso 1 1 calc R U . . .
H11B H 0.202848 0.575998 1.113333 0.099 Uiso 1 1 calc R U . . .
H11C H 0.103804 0.439629 1.045512 0.099 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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
C7A S1 S2 93.33(9) . . ?
N2 S1' C8A 98.80(12) . . ?
O2 S3 O1 117.21(14) . . ?
O2 S3 N2 107.07(13) . . ?
O1 S3 N2 111.71(13) . . ?
O2 S3 N4 113.08(13) . . ?
O1 S3 N4 106.01(13) . . ?
N2 S3 N4 100.57(11) . . ?
N3 S2 S1 99.14(9) . . ?
C8' C7' C6' 124.4(3) . . ?
C8' C7' Cl2 123.7(2) . . ?
C6' C7' Cl2 111.1(2) . . ?
C8' C7" C6' 124.4(3) . . ?
C8' C7" H1 117.8 . . ?
C6' C7" H1 117.8 . . ?
S3 N2 S1' 116.37(13) . . ?
S3 N2 H2 121.8 . . ?
S1' N2 H2 121.8 . . ?
C4A N4 S3 123.73(17) . . ?
C4A N4 H4 118.1 . . ?
S3 N4 H4 118.1 . . ?
C3A N3 S2 117.58(18) . . ?
C9' C10' H10D 109.5 . . ?
C9' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C9' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C11' C9' C12' 112.0(3) . . ?
C11' C9' C10' 106.8(3) . . ?
C12' C9' C10' 105.0(3) . . ?
C11' C9' C8' 110.1(2) . . ?
C12' C9' C8' 109.9(2) . . ?
C10' C9' C8' 112.8(3) . . ?
C7" C8' C8A 113.9(2) . . ?
C7' C8' C8A 113.9(2) . . ?
C7" C8' C9' 124.6(2) . . ?
C7' C8' C9' 124.6(2) . . ?
C8A C8' C9' 121.5(3) . . ?
C5' C6' C7' 122.2(3) . . ?
C5' C6' C7" 122.2(3) . . ?
C5' C6' H6' 118.9 . . ?
C7' C6' H6' 118.9 . . ?
C6' C5' C4A 115.3(2) . . ?
C6' C5' C13' 119.5(3) . . ?
C4A C5' C13' 125.1(2) . . ?
C15' C13' C16' 106.8(3) . . ?
C15' C13' C14' 106.4(3) . . ?
C16' C13' C14' 111.0(3) . . ?
C15' C13' C5' 112.0(2) . . ?
C16' C13' C5' 109.4(2) . . ?
C14' C13' C5' 111.1(2) . . ?
C13' C14' H14D 109.5 . . ?
C13' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C13' C15' H15D 109.5 . . ?
C13' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C13' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C9' C11' H11D 109.5 . . ?
C9' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C9' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C9' C12' H12D 109.5 . . ?
C9' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C9' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C4A C8A C8' 122.2(2) . . ?
C4A C8A S1' 114.38(19) . . ?
C8' C8A S1' 123.3(2) . . ?
C5' C4A C8A 121.6(2) . . ?
C5' C4A N4 122.2(2) . . ?
C8A C4A N4 116.1(2) . . ?
C13' C16' H16D 109.5 . . ?
C13' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C13' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C12 C15 108.7(3) . . ?
C14 C12 C4 111.5(2) . . ?
C15 C12 C4 110.0(2) . . ?
C14 C12 C13 107.6(3) . . ?
C15 C12 C13 110.5(3) . . ?
C4 C12 C13 108.6(2) . . ?
C5 C4 C3A 114.4(2) . . ?
C5 C4 C12 123.5(3) . . ?
C3A C4 C12 122.1(2) . . ?
C4 C5 C6 123.3(3) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C7 C6 C5 124.6(3) . . ?
C7 C6 H6 117.7 . . ?
C5 C6 H6 117.7 . . ?
C6 C7 C7A 113.9(2) . . ?
C6 C7 C8 123.3(2) . . ?
C7A C7 C8 122.8(2) . . ?
C11 C8 C10 108.7(3) . . ?
C11 C8 C7 110.6(2) . . ?
C10 C8 C7 110.0(2) . . ?
C11 C8 C9 110.4(3) . . ?
C10 C8 C9 106.9(3) . . ?
C7 C8 C9 110.1(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C3A C4 121.6(2) . . ?
N3 C3A C7A 116.2(2) . . ?
C4 C3A C7A 122.2(2) . . ?
C7 C7A C3A 121.6(2) . . ?
C7 C7A S1 124.58(19) . . ?
C3A C7A S1 113.77(18) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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
S1 C7A 1.715(2) . ?
S1 S2 2.0189(9) . ?
S1' N2 1.689(2) . ?
S1' C8A 1.786(3) . ?
S3 O2 1.420(2) . ?
S3 O1 1.423(2) . ?
S3 N2 1.626(2) . ?
S3 N4 1.635(2) . ?
S2 N3 1.577(2) . ?
C7' C8' 1.369(4) . ?
C7' C6' 1.398(4) . ?
C7' Cl2 1.755(3) . ?
C7" C8' 1.369(4) . ?
C7" C6' 1.398(4) . ?
C7" H1 0.9300 . ?
N2 H2 0.8600 . ?
N4 C4A 1.436(3) . ?
N4 H4 0.8600 . ?
N3 C3A 1.356(3) . ?
C10' C9' 1.548(5) . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C9' C11' 1.517(4) . ?
C9' C12' 1.522(5) . ?
C9' C8' 1.561(4) . ?
C8' C8A 1.422(4) . ?
C6' C5' 1.386(4) . ?
C6' H6' 0.9300 . ?
C5' C4A 1.405(4) . ?
C5' C13' 1.544(4) . ?
C13' C15' 1.518(5) . ?
C13' C16' 1.544(4) . ?
C13' C14' 1.545(4) . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C8A C4A 1.416(3) . ?
C16' H16D 0.9600 . ?
C16' H16E 0.9600 . ?
C16' H16F 0.9600 . ?
C13 C12 1.544(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 C14 1.519(4) . ?
C12 C15 1.536(4) . ?
C12 C4 1.537(4) . ?
C4 C5 1.367(4) . ?
C4 C3A 1.421(4) . ?
C5 C6 1.414(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.373(4) . ?
C6 H6 0.9300 . ?
C7 C7A 1.423(3) . ?
C7 C8 1.537(4) . ?
C8 C11 1.530(4) . ?
C8 C10 1.547(4) . ?
C8 C9 1.529(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C3A C7A 1.441(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
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 S3 N2 S1' 150.62(15) . . . . ?
O1 S3 N2 S1' -79.80(18) . . . . ?
N4 S3 N2 S1' 32.30(17) . . . . ?
C8A S1' N2 S3 -67.19(16) . . . . ?
O2 S3 N4 C4A -79.7(2) . . . . ?
O1 S3 N4 C4A 150.5(2) . . . . ?
N2 S3 N4 C4A 34.1(2) . . . . ?
S1 S2 N3 C3A -1.9(2) . . . . ?
C6' C7" C8' C8A 5.1(4) . . . . ?
C6' C7" C8' C9' -173.8(3) . . . . ?
C6' C7' C8' C8A 5.1(4) . . . . ?
Cl2 C7' C8' C8A -163.9(2) . . . . ?
C6' C7' C8' C9' -173.8(3) . . . . ?
Cl2 C7' C8' C9' 17.1(4) . . . . ?
C11' C9' C8' C7" -106.9(3) . . . . ?
C12' C9' C8' C7" 129.3(3) . . . . ?
C10' C9' C8' C7" 12.4(4) . . . . ?
C11' C9' C8' C7' -106.9(3) . . . . ?
C12' C9' C8' C7' 129.3(3) . . . . ?
C10' C9' C8' C7' 12.4(4) . . . . ?
C11' C9' C8' C8A 74.3(3) . . . . ?
C12' C9' C8' C8A -49.6(4) . . . . ?
C10' C9' C8' C8A -166.5(3) . . . . ?
C8' C7' C6' C5' -0.8(5) . . . . ?
Cl2 C7' C6' C5' 169.5(2) . . . . ?
C8' C7" C6' C5' -0.8(5) . . . . ?
C7' C6' C5' C4A -3.3(4) . . . . ?
C7" C6' C5' C4A -3.3(4) . . . . ?
C7' C6' C5' C13' 176.7(3) . . . . ?
C7" C6' C5' C13' 176.7(3) . . . . ?
C6' C5' C13' C15' 2.2(4) . . . . ?
C4A C5' C13' C15' -177.7(3) . . . . ?
C6' C5' C13' C16' -116.0(3) . . . . ?
C4A C5' C13' C16' 64.1(3) . . . . ?
C6' C5' C13' C14' 121.1(3) . . . . ?
C4A C5' C13' C14' -58.8(4) . . . . ?
C7" C8' C8A C4A -5.6(4) . . . . ?
C7' C8' C8A C4A -5.6(4) . . . . ?
C9' C8' C8A C4A 173.3(2) . . . . ?
C7" C8' C8A S1' 170.2(2) . . . . ?
C7' C8' C8A S1' 170.2(2) . . . . ?
C9' C8' C8A S1' -10.8(3) . . . . ?
N2 S1' C8A C4A 44.3(2) . . . . ?
N2 S1' C8A C8' -131.9(2) . . . . ?
C6' C5' C4A C8A 2.7(4) . . . . ?
C13' C5' C4A C8A -177.4(2) . . . . ?
C6' C5' C4A N4 179.1(2) . . . . ?
C13' C5' C4A N4 -0.9(4) . . . . ?
C8' C8A C4A C5' 1.9(4) . . . . ?
S1' C8A C4A C5' -174.30(19) . . . . ?
C8' C8A C4A N4 -174.8(2) . . . . ?
S1' C8A C4A N4 9.0(3) . . . . ?
S3 N4 C4A C5' 125.1(2) . . . . ?
S3 N4 C4A C8A -58.3(3) . . . . ?
C14 C12 C4 C5 2.1(4) . . . . ?
C15 C12 C4 C5 122.7(3) . . . . ?
C13 C12 C4 C5 -116.2(3) . . . . ?
C14 C12 C4 C3A -179.7(3) . . . . ?
C15 C12 C4 C3A -59.1(3) . . . . ?
C13 C12 C4 C3A 61.9(3) . . . . ?
C3A C4 C5 C6 -0.9(4) . . . . ?
C12 C4 C5 C6 177.3(3) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C5 C6 C7 C7A 0.8(5) . . . . ?
C5 C6 C7 C8 -179.2(3) . . . . ?
C6 C7 C8 C11 -119.7(3) . . . . ?
C7A C7 C8 C11 60.3(3) . . . . ?
C6 C7 C8 C10 0.4(4) . . . . ?
C7A C7 C8 C10 -179.7(3) . . . . ?
C6 C7 C8 C9 118.0(3) . . . . ?
C7A C7 C8 C9 -62.1(3) . . . . ?
S2 N3 C3A C4 -176.5(2) . . . . ?
S2 N3 C3A C7A 1.7(3) . . . . ?
C5 C4 C3A N3 179.0(3) . . . . ?
C12 C4 C3A N3 0.7(4) . . . . ?
C5 C4 C3A C7A 0.9(4) . . . . ?
C12 C4 C3A C7A -177.4(2) . . . . ?
C6 C7 C7A C3A -0.8(4) . . . . ?
C8 C7 C7A C3A 179.3(2) . . . . ?
C6 C7 C7A S1 -178.3(2) . . . . ?
C8 C7 C7A S1 1.7(4) . . . . ?
N3 C3A C7A C7 -178.3(2) . . . . ?
C4 C3A C7A C7 -0.1(4) . . . . ?
N3 C3A C7A S1 -0.5(3) . . . . ?
C4 C3A C7A S1 177.70(19) . . . . ?
S2 S1 C7A C7 177.1(2) . . . . ?
S2 S1 C7A C3A -0.58(18) . . . . ?
