#------------------------------------------------------------------------------
#$Date: 2022-07-23 02:28:40 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/51/7245152.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_7245152
loop_
_publ_author_name
'Wzgarda-Raj, Kinga'
'Książkiewicz, Olga'
'Palusiak, Marcin'
_publ_section_title
;
 Co-crystal synthesis of 2- and 4-mercaptopyridines with thiourea and its
 analogue, trithiocyanuric acid
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00592A
_journal_year                    2022
_chemical_formula_moiety         'C3 H3 N3 S3, C5 H5 N S'
_chemical_formula_sum            'C8 H8 N4 S4'
_chemical_formula_weight         288.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-08
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-06-15 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.3200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.11400(10)
_cell_length_b                   12.37150(10)
_cell_length_c                   23.8214(2)
_cell_measurement_reflns_used    24921
_cell_measurement_temperature    298
_cell_measurement_theta_max      76.2770
_cell_measurement_theta_min      3.7170
_cell_volume                     1212.40(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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    -12.00  28.00   0.50    1.28    --  -47.64  19.00-180.00   80
  2  ω    -39.00  25.00   0.50    1.28    --  -47.64  38.00 -60.00  128
  3  ω    -62.00  25.00   0.50    1.28    --  -47.64  57.00 150.00  174
  4  ω   -120.00 -35.00   0.50    1.28    --  -47.64 -38.00   0.00  170
  5  ω     34.00  95.00   0.50    1.28    --   47.64-125.00  30.00  122
  6  ω    -75.00 -19.00   0.50    5.13    --  -91.75  61.00 -30.00  112
  7  ω   -163.00 -79.00   0.50    5.13    --  -91.75 -45.00-120.00  168
  8  ω    -49.00 -20.00   0.50    5.13    --  -91.75  45.00 -30.00   58
  9  ω    -49.00 -20.00   0.50    5.13    --  -91.75  45.00   0.00   58
 10  ω   -114.00 -19.00   0.50    5.13    --  -91.75  77.00 -30.00  190
 11  ω    -49.00 -20.00   0.50    5.13    --  -91.75  45.00-180.00   58
 12  ω   -114.00 -19.00   0.50    5.13    --  -91.75  77.00 150.00  190
 13  ω   -166.00 -79.00   0.50    5.13    --  -91.75 -30.00   0.00  174
 14  ω    -49.00 -20.00   0.50    5.13    --  -91.75  45.00-120.00   58
 15  ω     33.00 105.00   0.50    5.13    --  105.80 -95.00 120.00  144
 16  ω     92.00 176.00   0.50    5.13    --  105.80  15.00 120.00  168
 17  ω     33.00  75.00   0.50    5.13    --  105.80 -61.00-180.00   84
 18  ω     33.00  75.00   0.50    5.13    --  105.80 -61.00 -30.00   84
 19  ω     33.00 105.00   0.50    5.13    --  105.80 -95.00 -30.00  144
 20  ω     34.00 112.00   0.50    5.13    --  105.80-125.00 120.00  156
 21  ω     34.00 112.00   0.50    5.13    --  105.80-125.00-180.00  156
 22  ω     33.00  75.00   0.50    5.13    --  105.80 -61.00 150.00   84
 23  ω     33.00  75.00   0.50    5.13    --  105.80 -61.00   0.00   84
 24  ω     92.00 176.00   0.50    5.13    --  105.80  15.00  90.00  168
 25  ω     92.00 176.00   0.50    5.13    --  105.80  15.00-180.00  168
 26  ω     33.00  75.00   0.50    5.13    --  105.80 -61.00-150.00   84
 27  ω     33.00 105.00   0.50    5.13    --  105.80 -95.00  30.00  144
 28  ω   -120.00 -35.00   0.50    1.28    --  -47.64 -38.00 -60.00  170
 29  ω   -120.00 -25.00   0.50    1.28    --  -47.64 -77.00 -60.00  190
 30  ω     25.00 120.00   0.50    1.28    --   47.64  77.00  60.00  190
 31  ω     25.00 120.00   0.50    1.28    --   47.64  77.00-150.00  190
 32  ω     25.00 120.00   0.50    1.28    --   47.64  77.00 150.00  190
 33  ω   -163.00 -75.00   0.50    5.13    --  -91.75 -61.00-150.00  176
 34  ω   -163.00 -69.00   0.50    5.13    --  -91.75 -77.00-180.00  188
 35  ω   -163.00 -79.00   0.50    5.13    --  -91.75 -45.00 -60.00  168
 36  ω   -163.00 -69.00   0.50    5.13    --  -91.75 -77.00 150.00  188
 37  ω   -163.00 -75.00   0.50    5.13    --  -91.75 -61.00  30.00  176
 38  ω   -163.00 -75.00   0.50    5.13    --  -91.75 -61.00 120.00  176
 39  ω   -163.00 -75.00   0.50    5.13    --  -91.75 -61.00-120.00  176
 40  ω   -163.00 -69.00   0.50    5.13    --  -91.75 -77.00  60.00  188
 41  ω   -163.00 -69.00   0.50    5.13    --  -91.75 -77.00 120.00  188
 42  ω   -163.00 -69.00   0.50    5.13    --  -91.75 -77.00   0.00  188
 43  ω    -49.00 -20.00   0.50    5.13    --  -91.75  45.00  60.00   58
 44  ω   -163.00 -75.00   0.50    5.13    --  -91.75 -61.00 -30.00  176
 45  ω   -163.00 -69.00   0.50    5.13    --  -91.75 -77.00 -60.00  188
 46  ω   -163.00 -69.00   0.50    5.13    --  -91.75 -77.00-150.00  188
 47  ω   -163.00 -79.00   0.50    5.13    --  -91.75 -45.00  90.00  168
 48  ω   -163.00 -75.00   0.50    5.13    --  -91.75 -61.00-180.00  176
 49  ω   -163.00 -75.00   0.50    5.13    --  -91.75 -61.00 -90.00  176
 50  ω   -163.00 -69.00   0.50    5.13    --  -91.75 -77.00  30.00  188
 51  ω   -163.00 -69.00   0.50    5.13    --  -91.75 -77.00-120.00  188
 52  ω   -163.00 -69.00   0.50    5.13    --  -91.75 -77.00  90.00  188
 53  ω   -120.00 -35.00   0.50    1.28    --  -47.64 -38.00 150.00  170
 54  ω    -12.00  28.00   0.50    1.28    --  -47.64  19.00  30.00   80
 55  ω   -120.00 -25.00   0.50    1.28    --  -47.64 -77.00 -30.00  190
 56  ω     25.00 120.00   0.50    1.28    --   47.64  77.00   0.00  190
 57  ω     25.00 120.00   0.50    1.28    --   47.64  77.00 120.00  190
 58  ω   -163.00 -69.00   0.50    5.13    --  -91.75 -77.00 -90.00  188
 59  ω   -163.00 -75.00   0.50    5.13    --  -91.75 -61.00  90.00  176
 60  ω   -163.00 -83.00   0.50    5.13    --  -91.75 -95.00   0.00  160
 61  ω    -49.00 -20.00   0.50    5.13    --  -91.75  45.00  30.00   58
 62  ω    -49.00 -20.00   0.50    5.13    --  -91.75  45.00 -60.00   58
 63  ω   -163.00 -75.00   0.50    5.13    --  -91.75 -61.00 150.00  176
 64  ω   -163.00 -69.00   0.50    5.13    --  -91.75 -77.00 -30.00  188
 65  ω   -163.00 -79.00   0.50    5.13    --  -91.75 -45.00 150.00  168
 66  ω   -163.00 -75.00   0.50    5.13    --  -91.75 -61.00   0.00  176
 67  ω   -163.00 -79.00   0.50    5.13    --  -91.75 -45.00   0.00  168
 68  ω   -163.00 -79.00   0.50    5.13    --  -91.75 -45.00-150.00  168
 69  ω   -163.00 -75.00   0.50    5.13    --  -91.75 -61.00  60.00  176
 70  ω     33.00  75.00   0.50    5.13    --  105.80 -61.00  60.00   84
 71  ω     33.00  94.00   0.50    5.13    --  105.80 -77.00 -30.00  122
 72  ω     33.00 129.00   0.50    5.13    --  105.80 -77.00 -60.00  192
 73  ω     33.00 129.00   0.50    5.13    --  105.80 -77.00 -90.00  192
 74  ω     33.00 129.00   0.50    5.13    --  105.80 -77.00-120.00  192
 75  ω     33.00 129.00   0.50    5.13    --  105.80 -77.00-150.00  192
 76  ω     33.00 129.00   0.50    5.13    --  105.80 -77.00-180.00  192
 77  ω     83.00 178.00   0.50    5.13    --  105.80  77.00 -60.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0640778000
_diffrn_orient_matrix_UB_12      -0.0305131000
_diffrn_orient_matrix_UB_13      0.0616391000
_diffrn_orient_matrix_UB_21      -0.1604611000
_diffrn_orient_matrix_UB_22      -0.1063130000
_diffrn_orient_matrix_UB_23      -0.0193136000
_diffrn_orient_matrix_UB_31      0.3322753000
_diffrn_orient_matrix_UB_32      -0.0572219000
_diffrn_orient_matrix_UB_33      0.0029686000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52585
_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         68.500
_diffrn_reflns_theta_min         3.711
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.026
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0260
_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)+(0.0260P)²+0.5741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2076
_reflns_number_total             2210
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00592a2.cif
_cod_data_source_block           structure_III
_cod_database_code               7245152
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C6(H6), C2(H2)
;
_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 2.308
_oxdiff_exptl_absorpt_empirical_full_min 0.645
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
S12 S 0.29981(12) 0.47960(3) 0.57314(2) 0.04440(13) Uani 1 1 d . . . . .
S4 S 0.89460(12) 0.27112(3) 0.68090(2) 0.04399(13) Uani 1 1 d . . . . .
S14 S 0.67936(14) 0.07252(4) 0.57577(2) 0.05109(15) Uani 1 1 d . . . . .
S16 S 0.01849(16) 0.22455(4) 0.40245(2) 0.06422(18) Uani 1 1 d . . . . .
N13 N 0.4762(4) 0.27453(11) 0.56649(6) 0.0373(3) Uani 1 1 d . . . . .
N11 N 0.1768(4) 0.33907(12) 0.49206(6) 0.0398(3) Uani 1 1 d . . . . .
N15 N 0.3488(4) 0.16320(13) 0.49263(6) 0.0432(4) Uani 1 1 d . . . . .
N1 N 1.1523(5) 0.57320(14) 0.77404(7) 0.0548(4) Uani 1 1 d . . . . .
C12 C 0.3181(4) 0.36020(13) 0.54302(7) 0.0346(3) Uani 1 1 d . . . . .
C14 C 0.4936(4) 0.17403(13) 0.54391(7) 0.0368(4) Uani 1 1 d . . . . .
C4 C 0.9839(4) 0.38643(13) 0.71730(7) 0.0358(4) Uani 1 1 d . . . . .
C16 C 0.1879(5) 0.24287(14) 0.46427(7) 0.0403(4) Uani 1 1 d . . . . .
C5 C 0.8882(5) 0.48912(14) 0.69832(7) 0.0432(4) Uani 1 1 d . . . . .
H5 H 0.764137 0.495102 0.665717 0.052 Uiso 1 1 calc R U . . .
C3 C 1.1607(5) 0.38473(15) 0.76818(8) 0.0482(5) Uani 1 1 d . . . . .
H3 H 1.222587 0.318863 0.783723 0.058 Uiso 1 1 calc R U . . .
C6 C 0.9737(6) 0.57938(16) 0.72671(8) 0.0525(5) Uani 1 1 d . . . . .
H6 H 0.908234 0.646620 0.713347 0.063 Uiso 1 1 calc R U . . .
C2 C 1.2415(6) 0.47803(17) 0.79472(9) 0.0551(5) Uani 1 1 d . . . . .
H2 H 1.361328 0.475265 0.827914 0.066 Uiso 1 1 calc R U . . .
H13 H 0.568(5) 0.2831(17) 0.5963(9) 0.048(6) Uiso 1 1 d . . . . .
H11 H 0.088(5) 0.3879(18) 0.4761(9) 0.047(6) Uiso 1 1 d . . . . .
H15 H 0.359(5) 0.1015(19) 0.4774(9) 0.053(6) Uiso 1 1 d . . . . .
H1 H 1.223(6) 0.630(2) 0.7893(11) 0.074(8) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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
0 1 -2 0.0130
-2 0 -1 0.0339
0 -1 -2 0.0166
0 1 2 0.0107
0 -1 15 0.0094
0 -6 11 0.0159
0 8 -1 0.0071
3 2 0 0.0139
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
C12 N13 H13 118.5(15) . . ?
C14 N13 C12 125.20(15) . . ?
C14 N13 H13 116.3(15) . . ?
C12 N11 H11 117.9(15) . . ?
C16 N11 C12 125.63(15) . . ?
C16 N11 H11 116.4(15) . . ?
C14 N15 C16 125.55(15) . . ?
C14 N15 H15 116.9(15) . . ?
C16 N15 H15 117.6(15) . . ?
C6 N1 H1 120.2(18) . . ?
C2 N1 C6 120.70(17) . . ?
C2 N1 H1 118.9(18) . . ?
N13 C12 S12 122.89(13) . . ?
N13 C12 N11 114.52(15) . . ?
N11 C12 S12 122.59(13) . . ?
N13 C14 S14 122.65(13) . . ?
N13 C14 N15 114.95(15) . . ?
N15 C14 S14 122.40(13) . . ?
C5 C4 S4 122.21(13) . . ?
C5 C4 C3 115.63(16) . . ?
C3 C4 S4 122.16(13) . . ?
N11 C16 S16 122.76(13) . . ?
N11 C16 N15 114.08(15) . . ?
N15 C16 S16 123.16(14) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.00(17) . . ?
C6 C5 H5 119.5 . . ?
C4 C3 H3 119.6 . . ?
C2 C3 C4 120.79(18) . . ?
C2 C3 H3 119.6 . . ?
N1 C6 C5 120.82(18) . . ?
N1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
N1 C2 C3 121.01(18) . . ?
N1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
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
S12 C12 1.6440(17) . ?
S4 C4 1.7083(17) . ?
S14 C14 1.6525(17) . ?
S16 C16 1.6415(17) . ?
N13 C12 1.362(2) . ?
N13 C14 1.357(2) . ?
N13 H13 0.81(2) . ?
N11 C12 1.368(2) . ?
N11 C16 1.363(2) . ?
N11 H11 0.80(2) . ?
N15 C14 1.363(2) . ?
N15 C16 1.364(2) . ?
N15 H15 0.85(2) . ?
N1 C6 1.344(3) . ?
N1 C2 1.327(3) . ?
N1 H1 0.84(3) . ?
C4 C5 1.404(2) . ?
C4 C3 1.410(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.351(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.357(3) . ?
C6 H6 0.9300 . ?
C2 H2 0.9300 . ?
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
C5 H5 S12 0.93 2.92 3.8321(19) 168.7 . yes
N13 H13 S4 0.81(2) 2.42(2) 3.2153(15) 168(2) . yes
N11 H11 S12 0.80(2) 2.57(2) 3.3549(16) 169(2) 3_566 yes
N15 H15 S14 0.85(2) 2.50(2) 3.3423(16) 172(2) 3_656 yes
N1 H1 S4 0.84(3) 2.45(3) 3.2558(18) 160(2) 2_756 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
_geom_torsion_publ_flag
S4 C4 C5 C6 -177.20(16) . . . . ?
S4 C4 C3 C2 176.76(17) . . . . ?
C12 N13 C14 S14 -177.84(14) . . . . ?
C12 N13 C14 N15 2.7(3) . . . . ?
C12 N11 C16 S16 -178.61(15) . . . . ?
C12 N11 C16 N15 2.1(3) . . . . ?
C14 N13 C12 S12 178.76(14) . . . . ?
C14 N13 C12 N11 -1.6(3) . . . . ?
C14 N15 C16 S16 179.97(15) . . . . ?
C14 N15 C16 N11 -0.7(3) . . . . ?
C4 C5 C6 N1 -0.2(3) . . . . ?
C4 C3 C2 N1 1.1(3) . . . . ?
C16 N11 C12 S12 178.64(15) . . . . ?
C16 N11 C12 N13 -1.0(3) . . . . ?
C16 N15 C14 S14 179.07(15) . . . . ?
C16 N15 C14 N13 -1.5(3) . . . . ?
C5 C4 C3 C2 -2.8(3) . . . . ?
C3 C4 C5 C6 2.3(3) . . . . ?
C6 N1 C2 C3 1.3(3) . . . . ?
C2 N1 C6 C5 -1.8(3) . . . . ?
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
0.0001 1.0012 -1.9985 -0.1537 -0.0679 -0.0632
-1.9998 0.0008 -1.0053 0.0662 0.3402 -0.6675
0.0003 -0.9987 -2.0019 -0.0929 0.1448 0.0513
-0.0003 0.9987 2.0019 0.0929 -0.1448 -0.0513
0.0645 -0.7207 15.3964 0.9669 -0.2311 0.1084
0.3684 -5.6647 10.7432 0.8114 0.3356 0.4785
0.1747 8.0020 -0.8182 -0.3058 -0.8629 -0.4023
2.5743 2.1303 0.1066 -0.2234 -0.6416 0.7338
