#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:20:14 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/00/1570085.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_1570085
loop_
_publ_author_name
'Dang, Hang T.'
'Porey, Arka'
'Nand, Sachchida'
'Trevino, Ramon'
'Manning-Lorino, Patrick'
'Hughes, William B.'
'Fremin, Seth O.'
'Thompson, William T.'
'Dhakal, Shree Krishna'
'Arman, Hadi D.'
'Larionov, Oleg V.'
_publ_section_title
;
 Kinetically-driven reactivity of sulfinylamines enables direct conversion
 of carboxylic acids to sulfinamides.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              13384
_journal_page_last               13391
_journal_paper_doi               10.1039/d3sc04727j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C12 H17 N O S'
_chemical_formula_sum            'C12 H17 N O S'
_chemical_formula_weight         223.32
_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
_audit_creation_date             2021-12-13
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2022-05-04 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                95.121(3)
_cell_angle_beta                 91.181(3)
_cell_angle_gamma                105.039(3)
_cell_formula_units_Z            2
_cell_length_a                   6.1241(2)
_cell_length_b                   8.1468(2)
_cell_length_c                   11.8684(4)
_cell_measurement_reflns_used    5592
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      74.5790
_cell_measurement_theta_min      3.7320
_cell_volume                     568.98(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  30.00   0.50    0.05    --   45.95 -19.00  60.00  120
  2  ω     83.00 119.00   0.50    0.05    --   45.95  57.00  60.00   72
  3  ω     81.00 169.00   0.50    0.05    --  106.87 146.00  29.00  176
  4  ω     96.00 178.00   0.50    0.05    --  106.87 124.00-136.00  164
  5  ω    101.00 178.00   0.50    0.05    --  106.87  77.00-180.00  154
  6  ω    101.00 178.00   0.50    0.05    --  106.87  77.00-150.00  154
  7  ω     90.00 178.00   0.50    0.05    --  106.87  45.00 -30.00  176
  8  ω     34.00  95.00   0.50    0.05    --   45.95-124.00 144.00  122
  9  ω     34.00 111.00   0.50    0.05    --  106.87-124.00 144.00  154
 10  ω     46.00 108.00   0.50    0.05    --   45.95-146.00 -21.00  124
 11  ω     46.00 127.00   0.50    0.05    --  106.87-146.00 -21.00  162
 12  ω     34.00 101.00   0.50    0.05    --  106.87 -77.00 150.00  134
 13  ω     34.00 106.00   0.50    0.05    --  106.87 -94.00  30.00  144
 14  ω     34.00 106.00   0.50    0.05    --  106.87 -94.00 -90.00  144
 15  ω     34.00  71.00   0.50    0.05    --  106.87 -61.00-150.00   74
 16  ω     34.00 106.00   0.50    0.05    --  106.87 -94.00 -60.00  144
 17  ω     34.00 101.00   0.50    0.05    --  106.87 -77.00 -60.00  134
 18  ω     34.00  71.00   0.50    0.05    --  106.87 -61.00   0.00   74
 19  ω     34.00 106.00   0.50    0.05    --  106.87 -94.00 150.00  144
 20  ω    -85.00 -12.00   0.50    0.05    --  -45.95 124.00-136.00  146
 21  ω    -51.00 -15.00   0.50    0.05    --  -88.50  45.00-180.00   72
 22  ω    -51.00 -15.00   0.50    0.05    --  -88.50  45.00-150.00   72
 23  ω    -51.00 -15.00   0.50    0.05    --  -88.50  45.00 -90.00   72
 24  ω    -51.00 -15.00   0.50    0.05    --  -88.50  45.00-120.00   72
 25  ω    -85.00 -15.00   0.50    0.05    --  -88.50 124.00-136.00  140
 26  ω    -51.00 -15.00   0.50    0.05    --  -88.50  45.00   0.00   72
 27  ω    -51.00 -15.00   0.50    0.05    --  -88.50  45.00  60.00   72
 28  ω    -51.00 -15.00   0.50    0.05    --  -88.50  45.00  90.00   72
 29  ω    -51.00 -15.00   0.50    0.05    --  -88.50  45.00 150.00   72
 30  ω   -101.00 -24.00   0.50    0.05    --  -45.95 146.00  29.00  154
 31  ω   -121.00 -28.00   0.50    0.05    --  -45.95 -37.00 150.00  186
 32  ω   -118.00 -59.00   0.50    0.05    --  -45.95-146.00 -21.00  118
 33  ω   -118.00 -83.00   0.50    0.05    --  -45.95 -57.00   0.00   70
 34  ω   -118.00 -83.00   0.50    0.05    --  -45.95 -57.00 -60.00   70
 35  ω   -118.00 -83.00   0.50    0.05    --  -45.95 -57.00-120.00   70
 36  ω   -118.00 -83.00   0.50    0.05    --  -45.95 -57.00-150.00   70
 37  ω   -121.00 -28.00   0.50    0.05    --  -45.95 -37.00 -90.00  186
 38  ω   -118.00 -83.00   0.50    0.05    --  -45.95 -57.00  90.00   70
 39  ω   -121.00 -28.00   0.50    0.05    --  -45.95 -37.00  30.00  186
 40  ω   -121.00 -73.00   0.50    0.05    --  -45.95 -37.00 -30.00   96
 41  ω   -152.00 -59.00   0.50    0.05    --  -88.50-146.00 -21.00  186
 42  ω   -118.00 -88.00   0.50    0.05    --  -45.95-125.00-180.00   60
 43  ω   -161.00 -91.00   0.50    0.05    --  -88.50 -61.00-150.00  140
 44  ω   -161.00 -91.00   0.50    0.05    --  -88.50 -61.00 -90.00  140
 45  ω   -161.00 -74.00   0.50    0.05    --  -88.50-124.00 144.00  174
 46  ω   -161.00 -91.00   0.50    0.05    --  -88.50 -61.00 150.00  140
;
_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      -0.0169575000
_diffrn_orient_matrix_UB_12      -0.0009505000
_diffrn_orient_matrix_UB_13      -0.1297572000
_diffrn_orient_matrix_UB_21      0.2278739000
_diffrn_orient_matrix_UB_22      -0.0463808000
_diffrn_orient_matrix_UB_23      -0.0086062000
_diffrn_orient_matrix_UB_31      -0.1256024000
_diffrn_orient_matrix_UB_32      -0.1912059000
_diffrn_orient_matrix_UB_33      -0.0104217000
_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  0.0385
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10808
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.928
_diffrn_reflns_theta_min         3.743
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.298
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       plate
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0380
_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)+(0.0500P)²+0.3500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2127
_reflns_number_total             2266
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04727j2.cif
_cod_data_source_block           hpd467
_cod_depositor_comments
'Adding full bibliography for 1570081--1570086.cif.'
_cod_database_code               1570085
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O S'
_chemical_oxdiff_usercomment     'HDC 376-CO'
_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   0.871
_shelx_estimated_absorpt_t_min   0.685
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C9(H9A,H9B), C8(H8A,H8B), C12(H12A,H12B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C4(H4), C5(H5), C3(H3)
;
_olex2_exptl_crystal_mounting_method 'nylon loop'
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.216
_oxdiff_exptl_absorpt_empirical_full_min 0.770
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 0.50340(6) 0.75768(4) 0.98254(3) 0.01762(14) Uani 1 1 d . . . . .
C1 C 0.7223(3) 0.66729(18) 0.80582(13) 0.0177(3) Uani 1 1 d . . . . .
O1 O 0.27929(18) 0.62649(14) 0.97337(10) 0.0208(3) Uani 1 1 d . . . . .
C7 C 0.6063(3) 0.76745(19) 1.12868(13) 0.0179(3) Uani 1 1 d . . . . .
H7 H 0.621791 0.652019 1.143603 0.022 Uiso 1 1 calc R U . . .
C6 C 0.9081(3) 0.6176(2) 0.76191(14) 0.0200(3) Uani 1 1 d . . . . .
H6 H 1.014892 0.590340 0.811222 0.024 Uiso 1 1 calc R U . . .
C10 C 0.7316(3) 0.9472(2) 1.35614(14) 0.0213(3) Uani 1 1 d . . . . .
H10A H 0.719659 1.064220 1.347042 0.026 Uiso 1 1 calc R U . . .
H10B H 0.779686 0.943683 1.435845 0.026 Uiso 1 1 calc R U . . .
N1 N 0.7035(2) 0.67859(17) 0.92479(12) 0.0189(3) Uani 1 1 d . . . . .
C9 C 0.5000(3) 0.8202(2) 1.32937(14) 0.0210(3) Uani 1 1 d . . . . .
H9A H 0.507441 0.705414 1.347492 0.025 Uiso 1 1 calc R U . . .
H9B H 0.386326 0.855107 1.377324 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4264(3) 0.8118(2) 1.20462(13) 0.0190(3) Uani 1 1 d . . . . .
H8A H 0.403701 0.923313 1.188080 0.023 Uiso 1 1 calc R U . . .
H8B H 0.280810 0.724039 1.188643 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5648(3) 0.70418(19) 0.73228(14) 0.0188(3) Uani 1 1 d . . . . .
H2 H 0.435333 0.734049 0.761275 0.023 Uiso 1 1 calc R U . . .
C4 C 0.7820(3) 0.6492(2) 0.57270(14) 0.0219(3) Uani 1 1 d . . . . .
H4 H 0.803355 0.644316 0.493537 0.026 Uiso 1 1 calc R U . . .
C12 C 0.8364(3) 0.8970(2) 1.15265(14) 0.0208(3) Uani 1 1 d . . . . .
H12A H 0.826254 1.010946 1.134163 0.025 Uiso 1 1 calc R U . . .
H12B H 0.950424 0.862656 1.104610 0.025 Uiso 1 1 calc R U . . .
C11 C 0.9091(3) 0.9056(2) 1.27810(14) 0.0216(3) Uani 1 1 d . . . . .
H11A H 0.934240 0.794471 1.294019 0.026 Uiso 1 1 calc R U . . .
H11B H 1.054006 0.994071 1.293987 0.026 Uiso 1 1 calc R U . . .
C5 C 0.9356(3) 0.6082(2) 0.64605(14) 0.0214(3) Uani 1 1 d . . . . .
H5 H 1.061152 0.573391 0.616345 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5972(3) 0.6972(2) 0.61660(14) 0.0211(3) Uani 1 1 d . . . . .
H3 H 0.491728 0.725658 0.567089 0.025 Uiso 1 1 calc R U . . .
H1 H 0.734(3) 0.600(3) 0.9573(18) 0.025 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 '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 -5 0 0.0554
0 5 0 0.0594
-1 -5 0 0.0729
-1 2 -7 0.0188
-4 2 2 0.0863
4 -3 -2 0.0529
1 -1 7 0.0413
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 S1 C7 105.26(7) . . ?
O1 S1 N1 111.12(7) . . ?
N1 S1 C7 96.05(7) . . ?
C6 C1 N1 117.79(14) . . ?
C2 C1 C6 119.54(15) . . ?
C2 C1 N1 122.67(14) . . ?
S1 C7 H7 108.7 . . ?
C8 C7 S1 107.24(11) . . ?
C8 C7 H7 108.7 . . ?
C12 C7 S1 112.03(11) . . ?
C12 C7 H7 108.7 . . ?
C12 C7 C8 111.53(13) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.69(15) . . ?
C5 C6 H6 120.2 . . ?
H10A C10 H10B 108.0 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C11 C10 C9 111.17(13) . . ?
S1 N1 H1 115.0(14) . . ?
C1 N1 S1 119.81(11) . . ?
C1 N1 H1 115.8(14) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C8 C9 C10 111.27(13) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 C7 110.28(13) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.99(15) . . ?
C3 C2 H2 120.0 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.16(15) . . ?
C7 C12 H12A 109.7 . . ?
C7 C12 H12B 109.7 . . ?
C7 C12 C11 109.64(13) . . ?
H12A C12 H12B 108.2 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C10 C11 C12 111.88(14) . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C6 C5 C4 120.92(15) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.66(15) . . ?
C4 C3 H3 119.7 . . ?
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 O1 1.4999(11) . ?
S1 C7 1.8211(16) . ?
S1 N1 1.6587(14) . ?
C1 C6 1.398(2) . ?
C1 N1 1.416(2) . ?
C1 C2 1.395(2) . ?
C7 H7 1.0000 . ?
C7 C8 1.532(2) . ?
C7 C12 1.529(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.387(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.531(2) . ?
C10 C11 1.527(2) . ?
N1 H1 0.83(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.529(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.390(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(2) . ?
C4 C3 1.386(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.536(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
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
S1 C7 C8 C9 179.32(10) . . . . ?
S1 C7 C12 C11 177.39(11) . . . . ?
C1 C6 C5 C4 0.6(2) . . . . ?
C1 C2 C3 C4 1.8(2) . . . . ?
O1 S1 C7 C8 -57.32(11) . . . . ?
O1 S1 C7 C12 180.00(10) . . . . ?
O1 S1 N1 C1 80.02(13) . . . . ?
C7 S1 N1 C1 -171.03(12) . . . . ?
C7 C12 C11 C10 -55.86(17) . . . . ?
C6 C1 N1 S1 173.11(11) . . . . ?
C6 C1 C2 C3 -2.3(2) . . . . ?
C10 C9 C8 C7 55.96(17) . . . . ?
N1 S1 C7 C8 -171.17(10) . . . . ?
N1 S1 C7 C12 66.15(12) . . . . ?
N1 C1 C6 C5 -178.69(13) . . . . ?
N1 C1 C2 C3 177.48(14) . . . . ?
C9 C10 C11 C12 55.17(18) . . . . ?
C8 C7 C12 C11 57.17(17) . . . . ?
C2 C1 C6 C5 1.1(2) . . . . ?
C2 C1 N1 S1 -6.6(2) . . . . ?
C12 C7 C8 C9 -57.68(17) . . . . ?
C11 C10 C9 C8 -54.98(18) . . . . ?
C5 C4 C3 C2 -0.2(2) . . . . ?
C3 C4 C5 C6 -1.1(2) . . . . ?
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
-0.1325 -5.0060 -0.3448 0.0517 0.2050 0.9774
0.0634 5.0283 0.3854 -0.0559 -0.2221 -0.9734
-0.9537 -4.6084 0.0952 0.0082 -0.0044 1.0000
-0.9699 1.6041 -7.3341 0.9666 -0.2323 -0.1085
-3.7713 1.9468 2.2773 -0.2334 -0.9693 0.0777
3.5277 -2.9823 -2.2189 0.2309 0.9613 0.1503
0.9994 -1.4841 7.3478 -0.9690 0.2333 0.0817
