#------------------------------------------------------------------------------
#$Date: 2022-05-16 08:31:14 +0300 (Mon, 16 May 2022) $
#$Revision: 275434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565377.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_1565377
loop_
_publ_author_name
'Borys, Andryj M.'
'Clark, Ewan R.'
'Saines, Paul J.'
'Alberola, Antonio'
'Rawson, Jeremy M.'
_publ_section_title
;
 A short, versatile route towards benzothiadiazinyl radicals.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              149
_journal_page_last               158
_journal_paper_doi               10.1039/d1sc04248c
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C15 H10 Cl3 N2 S'
_chemical_formula_sum            'C15 H10 Cl3 N2 S'
_chemical_formula_weight         376.66
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-03 deposited with the CCDC.	2021-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                91.036(3)
_cell_angle_beta                 107.068(4)
_cell_angle_gamma                109.355(3)
_cell_formula_units_Z            4
_cell_length_a                   9.9369(4)
_cell_length_b                   12.2664(4)
_cell_length_c                   13.3652(5)
_cell_measurement_reflns_used    14186
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1990
_cell_measurement_theta_min      3.8030
_cell_volume                     1457.25(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -16.00   1.00    5.00    --  -40.39 -38.00  30.00   99
  2  ω   -120.00   1.00   1.00    5.00    --  -40.39 -19.00  90.00  121
  3  ω    -95.00  -2.00   1.00    5.00    --  -40.39 125.00-180.00   93
  4  ω      4.00  33.00   1.00    5.00    --   40.39  89.00  55.03   29
  5  ω     23.00  96.00   1.00    5.00    --   40.39-125.00   0.00   73
  6  ω     23.00  96.00   1.00    5.00    --   40.39-125.00-180.00   73
  7  ω     16.00 115.00   1.00    5.00    --   40.39  38.00 -30.00   99
  8  ω     36.00 116.00   1.00   17.50    --  112.00-111.00  30.00   80
  9  ω     40.00 141.00   1.00   17.50    --  112.00 -61.00  30.00  101
 10  ω     39.00 138.00   1.00   17.50    --  112.00 -45.00 166.81   99
 11  ω     36.00 116.00   1.00   17.50    --  112.00-111.00  60.00   80
 12  ω     57.00 151.00   1.00   17.50    --  112.00 178.00   0.00   94
 13  ω     57.00 151.00   1.00   17.50    --  112.00 178.00  90.00   94
 14  ω    100.00 178.00   1.00   17.50    --  112.00 111.00   0.00   78
 15  ω     36.00 116.00   1.00   17.50    --  112.00-111.00 -30.00   80
 16  ω     36.00 116.00   1.00   17.50    --  112.00-111.00-150.00   80
 17  ω     83.00 178.00   1.00   17.50    --  112.00  61.00-180.00   95
 18  ω     29.00 109.00   1.00   17.50    --  112.00 -94.00  30.00   80
 19  ω     36.00 116.00   1.00   17.50    --  112.00-111.00 -90.00   80
 20  ω     57.00 151.00   1.00   17.50    --  112.00 178.00 150.00   94
 21  ω     36.00 116.00   1.00   17.50    --  112.00-111.00-180.00   80
 22  ω     29.00 109.00   1.00   17.50    --  112.00 -94.00  60.00   80
 23  ω     57.00 151.00   1.00   17.50    --  112.00 178.00 -30.00   94
 24  ω     86.00 178.00   1.00   17.50    --  112.00  45.00 150.00   92
 25  ω     57.00 151.00   1.00   17.50    --  112.00 178.00  30.00   94
 26  ω     79.00 178.00   1.00   17.50    --  112.00  77.00-150.00   99
 27  ω     79.00 178.00   1.00   17.50    --  112.00  77.00  90.00   99
 28  ω     40.00 141.00   1.00   17.50    --  112.00 -61.00  90.00  101
 29  ω     83.00 178.00   1.00   17.50    --  112.00  61.00 120.00   95
 30  ω     83.00 178.00   1.00   17.50    --  112.00  61.00  60.00   95
 31  ω     84.00 178.00   1.00   17.50    --  112.00  30.00-180.00   94
 32  ω     26.00 178.00   1.00   17.50    --  112.00   5.00 -57.00  152
 33  ω     29.00 109.00   1.00   17.50    --  112.00 -94.00 120.00   80
 34  ω     29.00 109.00   1.00   17.50    --  112.00 -94.00  90.00   80
 35  ω     86.00 178.00   1.00   17.50    --  112.00  45.00 -60.00   92
 36  ω     39.00 138.00   1.00   17.50    --  112.00 -45.00-180.00   99
 37  ω     40.00 141.00   1.00   17.50    --  112.00 -61.00-150.00  101
 38  ω     36.00 145.00   1.00   17.50    --  112.00 -77.00-180.00  109
 39  ω     81.00 140.00   1.00   17.50    --  112.00 -26.00-169.80   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1510701000
_diffrn_orient_matrix_UB_12      0.0924662000
_diffrn_orient_matrix_UB_13      0.0032386000
_diffrn_orient_matrix_UB_21      -0.0645135000
_diffrn_orient_matrix_UB_22      0.0064988000
_diffrn_orient_matrix_UB_23      -0.1186400000
_diffrn_orient_matrix_UB_31      -0.0551742000
_diffrn_orient_matrix_UB_32      0.0970678000
_diffrn_orient_matrix_UB_33      0.0263586000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29597
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.061
_diffrn_reflns_theta_min         3.488
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.970
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.048
_refine_diff_density_max         2.233
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1130P)²+3.1661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.1907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5213
_reflns_number_total             5631
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04248c2.cif
_cod_data_source_block           serc079-r1-rf
_cod_depositor_comments
;
Adding full bibliography for 1565368--1565385.cif.

2022-04-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C30 H20 Cl6 N4 S2'
_cod_original_formula_weight         713.32
_cod_original_formula_moiety         '2(C15 H10 Cl3 N2 S)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1457.25(10)
_cod_database_code               1565377
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'N4 S4 Cl6 C30 H20'
_chemical_oxdiff_usercomment     3,5-dimethyl-S-Radical
_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_max   0.731
_shelx_estimated_absorpt_t_min   0.252
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C22(H22), C18(H18), C5(H5), C4(H4), C21(H21), C6(H6),
 C20(H20), C19(H19)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.653
_oxdiff_exptl_absorpt_empirical_full_min 0.496
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
S2 S 0.73823(10) 0.06256(7) 0.43970(7) 0.0257(2) Uani 1 1 d . . . . .
S1 S 0.97235(10) 0.27904(7) 0.45578(7) 0.0252(2) Uani 1 1 d . . . . .
Cl1 Cl 0.88169(11) 0.51168(8) 0.75960(7) 0.0318(2) Uani 1 1 d . . . . .
Cl4 Cl 0.30069(10) 0.23794(8) 0.41171(7) 0.0320(2) Uani 1 1 d . . . . .
Cl6 Cl 0.44562(12) 0.16247(9) 0.06406(7) 0.0363(3) Uani 1 1 d . . . . .
Cl3 Cl 1.19967(11) 0.22538(9) 0.86488(8) 0.0363(3) Uani 1 1 d . . . . .
Cl2 Cl 1.21619(12) 0.52161(10) 0.97589(8) 0.0428(3) Uani 1 1 d . . . . .
Cl5 Cl 0.08090(12) 0.12984(10) 0.14037(10) 0.0478(3) Uani 1 1 d . . . . .
N2 N 0.8302(3) 0.4248(3) 0.5443(2) 0.0258(6) Uani 1 1 d . . . . .
N4 N 0.5504(3) 0.1686(3) 0.5233(2) 0.0262(6) Uani 1 1 d . . . . .
N1 N 0.8643(3) 0.3452(3) 0.3914(2) 0.0260(6) Uani 1 1 d . . . . .
N3 N 0.7367(4) 0.0762(3) 0.5594(2) 0.0270(6) Uani 1 1 d . . . . .
C2 C 0.6981(4) 0.4520(3) 0.3709(3) 0.0248(7) Uani 1 1 d . . . . .
C23 C 0.5257(4) 0.1598(3) 0.4170(3) 0.0242(7) Uani 1 1 d . . . . .
C16 C 0.6513(4) 0.1299(3) 0.5858(3) 0.0249(7) Uani 1 1 d . . . . .
C1 C 0.8051(4) 0.4036(3) 0.4420(3) 0.0237(7) Uani 1 1 d . . . . .
C3 C 0.6245(4) 0.5093(3) 0.4148(3) 0.0275(7) Uani 1 1 d . . . . .
H3 H 0.644180 0.518676 0.487518 0.033 Uiso 1 1 calc R . . . .
C24 C 0.4105(4) 0.1940(3) 0.3520(3) 0.0268(7) Uani 1 1 d . . . . .
C8 C 0.9239(4) 0.3812(3) 0.6154(3) 0.0246(7) Uani 1 1 d . . . . .
C12 C 1.0756(4) 0.2546(3) 0.6643(3) 0.0261(7) Uani 1 1 d . . . . .
C9 C 0.9537(4) 0.4117(3) 0.7240(3) 0.0259(7) Uani 1 1 d . . . . .
C7 C 0.6700(4) 0.4399(3) 0.2619(3) 0.0270(7) Uani 1 1 d . . . . .
H7 H 0.719958 0.402795 0.232602 0.032 Uiso 1 1 calc R . . . .
C17 C 0.6702(4) 0.1419(3) 0.7002(3) 0.0284(8) Uani 1 1 d . . . . .
C13 C 0.9909(4) 0.3050(3) 0.5891(3) 0.0238(7) Uani 1 1 d . . . . .
C25 C 0.3830(4) 0.1962(3) 0.2446(3) 0.0283(8) Uani 1 1 d . . . . .
C27 C 0.5863(4) 0.1199(3) 0.2552(3) 0.0288(8) Uani 1 1 d . . . . .
C22 C 0.7729(4) 0.1025(3) 0.7720(3) 0.0292(8) Uani 1 1 d . . . . .
H22 H 0.829165 0.067421 0.747683 0.035 Uiso 1 1 calc R . . . .
C18 C 0.5855(5) 0.1937(3) 0.7384(3) 0.0297(8) Uani 1 1 d . . . . .
H18 H 0.516345 0.219776 0.691692 0.036 Uiso 1 1 calc R . . . .
C28 C 0.6077(4) 0.1201(3) 0.3640(3) 0.0250(7) Uani 1 1 d . . . . .
C26 C 0.4736(4) 0.1583(3) 0.1985(3) 0.0287(8) Uani 1 1 d . . . . .
C11 C 1.0960(4) 0.2863(3) 0.7690(3) 0.0271(7) Uani 1 1 d . . . . .
C10 C 1.0354(4) 0.3643(3) 0.8018(3) 0.0273(7) Uani 1 1 d . . . . .
C5 C 0.4929(4) 0.5392(3) 0.2411(3) 0.0301(8) Uani 1 1 d . . . . .
H5 H 0.423875 0.567902 0.197661 0.036 Uiso 1 1 calc R . . . .
C4 C 0.5215(4) 0.5523(3) 0.3494(3) 0.0306(8) Uani 1 1 d . . . . .
H4 H 0.471768 0.589887 0.378403 0.037 Uiso 1 1 calc R . . . .
C21 C 0.7911(5) 0.1152(3) 0.8785(3) 0.0346(9) Uani 1 1 d . . . . .
H21 H 0.859691 0.088915 0.925490 0.042 Uiso 1 1 calc R . . . .
C6 C 0.5673(4) 0.4833(3) 0.1973(3) 0.0294(8) Uani 1 1 d . . . . .
H6 H 0.548322 0.474930 0.124657 0.035 Uiso 1 1 calc R . . . .
C15 C 1.1383(5) 0.1685(3) 0.6317(3) 0.0317(8) Uani 1 1 d . . . . .
H15A H 1.116516 0.160961 0.556462 0.048 Uiso 1 1 calc GR . . . .
H15B H 1.092961 0.094181 0.652417 0.048 Uiso 1 1 calc GR . . . .
H15C H 1.245172 0.195637 0.665326 0.048 Uiso 1 1 calc GR . . . .
C20 C 0.7070(5) 0.1673(3) 0.9159(3) 0.0362(9) Uani 1 1 d . . . . .
H20 H 0.719608 0.175918 0.987728 0.043 Uiso 1 1 calc R . . . .
C19 C 0.6044(5) 0.2062(3) 0.8456(3) 0.0353(9) Uani 1 1 d . . . . .
H19 H 0.548098 0.240876 0.870391 0.042 Uiso 1 1 calc R . . . .
C14 C 1.0544(5) 0.3916(4) 0.9155(3) 0.0322(8) Uani 1 1 d . . . . .
H14A H 1.066665 0.326450 0.952495 0.039 Uiso 1 1 calc R . . . .
H14B H 0.964774 0.402615 0.921672 0.039 Uiso 1 1 calc R . . . .
C30 C 0.6861(5) 0.0832(4) 0.2060(3) 0.0368(9) Uani 1 1 d . . . . .
H30A H 0.766903 0.150891 0.202015 0.055 Uiso 1 1 calc GR . . . .
H30B H 0.628142 0.043211 0.136267 0.055 Uiso 1 1 calc GR . . . .
H30C H 0.726703 0.032157 0.248406 0.055 Uiso 1 1 calc GR . . . .
C29 C 0.2665(5) 0.2413(4) 0.1810(3) 0.0346(8) Uani 1 1 d . . . . .
H29A H 0.291795 0.268860 0.118964 0.041 Uiso 1 1 calc R . . . .
H29B H 0.266145 0.306702 0.222619 0.041 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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 6 3 0.0738
0 -7 -1 0.0980
0 0 -8 0.0238
0 7 1 0.0650
6 -5 -3 0.0815
0 -1 8 0.0121
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
N3 S2 C28 106.87(17) . . ?
N1 S1 C13 106.92(17) . . ?
C1 N2 C8 120.6(3) . . ?
C16 N4 C23 120.4(3) . . ?
C1 N1 S1 120.7(3) . . ?
C16 N3 S2 121.0(3) . . ?
C3 C2 C1 119.1(3) . . ?
C7 C2 C1 121.1(3) . . ?
C7 C2 C3 119.8(3) . . ?
N4 C23 C24 119.0(3) . . ?
N4 C23 C28 125.7(3) . . ?
C24 C23 C28 115.3(3) . . ?
N4 C16 N3 128.8(3) . . ?
N4 C16 C17 116.9(3) . . ?
N3 C16 C17 114.2(3) . . ?
N2 C1 N1 129.1(3) . . ?
N2 C1 C2 116.6(3) . . ?
N1 C1 C2 114.3(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C23 C24 Cl4 117.6(3) . . ?
C25 C24 Cl4 118.9(3) . . ?
C25 C24 C23 123.5(3) . . ?
N2 C8 C9 118.4(3) . . ?
N2 C8 C13 125.3(3) . . ?
C13 C8 C9 116.3(3) . . ?
C13 C12 C15 121.2(3) . . ?
C11 C12 C13 116.7(3) . . ?
C11 C12 C15 122.0(3) . . ?
C8 C9 Cl1 117.6(3) . . ?
C10 C9 Cl1 119.5(3) . . ?
C10 C9 C8 122.9(3) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C22 C17 C16 120.9(3) . . ?
C22 C17 C18 118.8(4) . . ?
C18 C17 C16 120.2(3) . . ?
C8 C13 S1 116.8(3) . . ?
C12 C13 S1 119.8(3) . . ?
C12 C13 C8 123.3(3) . . ?
C24 C25 C26 117.2(3) . . ?
C24 C25 C29 121.2(4) . . ?
C26 C25 C29 121.5(3) . . ?
C28 C27 C30 120.7(3) . . ?
C26 C27 C28 116.2(3) . . ?
C26 C27 C30 123.0(3) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C23 C28 S2 116.7(3) . . ?
C27 C28 S2 119.1(3) . . ?
C27 C28 C23 124.2(3) . . ?
C25 C26 Cl6 118.8(3) . . ?
C27 C26 Cl6 117.8(3) . . ?
C27 C26 C25 123.4(3) . . ?
C12 C11 Cl3 118.2(3) . . ?
C12 C11 C10 123.3(3) . . ?
C10 C11 Cl3 118.5(3) . . ?
C9 C10 C11 117.3(3) . . ?
C9 C10 C14 121.4(3) . . ?
C11 C10 C14 121.3(3) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C22 C21 H21 119.9 . . ?
C22 C21 C20 120.3(4) . . ?
C20 C21 H21 119.9 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.7(4) . . ?
C19 C20 H20 120.1 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
Cl2 C14 H14A 109.4 . . ?
Cl2 C14 H14B 109.4 . . ?
C10 C14 Cl2 111.2(3) . . ?
C10 C14 H14A 109.4 . . ?
C10 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Cl5 C29 H29A 109.3 . . ?
Cl5 C29 H29B 109.3 . . ?
C25 C29 Cl5 111.6(3) . . ?
C25 C29 H29A 109.3 . . ?
C25 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
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
S2 N3 1.611(3) . ?
S2 C28 1.751(4) . ?
S1 N1 1.616(3) . ?
S1 C13 1.749(4) . ?
Cl1 C9 1.733(4) . ?
Cl4 C24 1.733(4) . ?
Cl6 C26 1.740(4) . ?
Cl3 C11 1.741(4) . ?
Cl2 C14 1.809(4) . ?
Cl5 C29 1.811(4) . ?
N2 C1 1.321(5) . ?
N2 C8 1.373(5) . ?
N4 C23 1.364(5) . ?
N4 C16 1.330(5) . ?
N1 C1 1.346(5) . ?
N3 C16 1.348(5) . ?
C2 C1 1.493(5) . ?
C2 C3 1.397(5) . ?
C2 C7 1.395(5) . ?
C23 C24 1.410(5) . ?
C23 C28 1.412(5) . ?
C16 C17 1.483(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(5) . ?
C24 C25 1.383(5) . ?
C8 C9 1.411(5) . ?
C8 C13 1.407(5) . ?
C12 C13 1.404(5) . ?
C12 C11 1.382(5) . ?
C12 C15 1.507(5) . ?
C9 C10 1.384(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.389(5) . ?
C17 C22 1.401(6) . ?
C17 C18 1.403(6) . ?
C25 C26 1.413(6) . ?
C25 C29 1.494(5) . ?
C27 C28 1.406(5) . ?
C27 C26 1.385(6) . ?
C27 C30 1.513(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.380(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(6) . ?
C11 C10 1.412(5) . ?
C10 C14 1.492(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.385(6) . ?
C5 C6 1.392(6) . ?
C4 H4 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.394(6) . ?
C6 H6 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C19 1.389(6) . ?
C19 H19 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.5794 5.8470 3.0424 -0.2924 0.0370 0.9556
-0.1463 -7.1857 -1.0835 -0.6900 0.0913 -0.7180
0.4386 -0.1618 -8.3819 0.0241 0.9651 -0.2608
-0.1144 7.4146 0.6036 0.6703 -0.0160 0.7419
5.8144 -5.3348 -3.3630 0.3742 -0.0108 -0.9273
0.0007 -0.9980 8.0043 -0.0663 -0.9562 0.1141
