#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:57:58 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/68/7246834.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_7246834
loop_
_publ_author_name
'Guo, Yanmin'
'Chang, Rong'
'Fu, Zhen'
'Zhou, Cong-Ying'
'Guo, Zhen'
_publ_section_title
;
 Heterogeneous visible-light promoted dehydrogenative [4 + 2] annulation
 of benzothioamides and alkynes under aerobic conditions
;
_journal_issue                   13
_journal_name_full               'Green Chemistry'
_journal_page_first              5206
_journal_page_last               5212
_journal_paper_doi               10.1039/D3GC01329D
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C22 H16 Cl N S'
_chemical_formula_sum            'C22 H17 Cl N S'
_chemical_formula_weight         362.88
_chemical_name_systematic
(Z)-7-chloro-3-methyl-N,4-diphenyl-1H-isothiochromen-1-imine
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-09
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-11-29 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.516(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1263(3)
_cell_length_b                   6.9258(2)
_cell_length_c                   12.6138(4)
_cell_measurement_reflns_used    3003
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      65.2920
_cell_measurement_theta_min      4.3470
_cell_volume                     883.79(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (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_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    110.00 137.00   0.50    0.05    --   90.32  95.00  89.00   54
  2  ω     71.00  96.00   0.50    0.05    --   90.32  61.00 -30.00   50
  3  ω    122.00 165.00   0.50    0.05    --   90.32  61.00 -30.00   86
  4  ω     49.00 117.00   0.50    0.05    --   90.32-125.00 -60.00  136
  5  ω     52.00 116.00   0.50    0.05    --   90.32-125.00-150.00  128
  6  ω    -11.00  48.00   0.50    0.05    --   45.53 -95.00 -20.00  118
  7  ω     56.00  83.00   0.50    0.05    --   90.32-125.00 150.00   54
  8  ω     89.00 116.00   0.50    0.05    --   90.32-125.00 150.00   54
  9  ω     41.00  93.00   0.50    0.05    --   90.32 -95.00 -20.00  104
 10  ω     43.00 104.00   0.50    0.05    --   90.32 -77.00 -30.00  122
 11  ω     39.00  71.00   0.50    0.05    --   90.32 -61.00-120.00   64
 12  ω     19.00  46.00   0.50    0.05    --   90.32 -45.00-150.00   54
 13  ω     28.00  60.00   0.50    0.05    --   90.32 -77.00-150.00   64
 14  ω     71.00 105.00   0.50    0.05    --   90.32 -77.00-150.00   68
 15  ω    -29.00  41.00   0.50    0.05    --   45.53 -37.00  60.00  140
 16  ω     19.00  50.00   0.50    0.05    --   90.32 -45.00 120.00   62
 17  ω   -116.00 -89.00   0.50    0.05    --  -43.34-125.00 -30.00   54
 18  ω   -139.00 -97.00   0.50    0.05    --  -88.13 -95.00 -20.00   84
 19  ω   -116.00 -59.00   0.50    0.05    --  -43.34 -77.00  30.00  114
 20  ω    -56.00 -19.00   0.50    0.05    --  -43.34 -77.00  30.00   74
 21  ω    -25.00  20.00   0.50    0.05    --  -43.34  19.00 -90.00   90
 22  ω    -43.00 -16.00   0.50    0.05    --  -88.13  61.00 -60.00   54
 23  ω    -48.00 -12.00   0.50    0.05    --  -88.13  45.00   0.00   72
 24  ω    -43.00 -14.00   0.50    0.05    --  -88.13  45.00  30.00   58
 25  ω    -48.00 -13.00   0.50    0.05    --  -88.13  45.00  60.00   70
 26  ω    -50.00 -11.00   0.50    0.05    --  -88.13  45.00  90.00   78
 27  ω    -41.00 -11.00   0.50    0.05    --  -88.13  45.00 120.00   60
 28  ω    -35.00 -10.00   0.50    0.05    --  -88.13  30.00 120.00   50
 29  ω    -34.00  -8.00   0.50    0.05    --  -88.13  30.00  90.00   52
 30  ω    -35.00 -10.00   0.50    0.05    --  -88.13  30.00 -60.00   50
 31  ω    -51.00 -11.00   0.50    0.05    --  -88.13  45.00 -60.00   80
 32  ω    -47.00 -11.00   0.50    0.05    --  -88.13  45.00-120.00   72
 33  ω    -35.00  -9.00   0.50    0.05    --  -88.13  30.00-150.00   52
 34  ω    -35.00  -8.00   0.50    0.05    --  -88.13  30.00-120.00   54
 35  ω    -35.00 -10.00   0.50    0.05    --  -88.13  30.00 -90.00   50
 36  ω    -35.00 -10.00   0.50    0.05    --  -88.13  30.00  60.00   50
 37  ω    -82.00 -54.00   0.50    0.05    --  -88.13  95.00  89.00   56
 38  ω    -88.00 -55.00   0.50    0.05    --  -88.13 125.00  90.00   66
 39  ω    -49.00 -13.00   0.50    0.05    --  -88.13 125.00  90.00   72
 40  ω    -65.00  21.00   0.50    0.05    --  -43.34  95.00  89.00  172
;
_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      0.0495143000
_diffrn_orient_matrix_UB_12      0.1265931000
_diffrn_orient_matrix_UB_13      0.0939919000
_diffrn_orient_matrix_UB_21      0.0365336000
_diffrn_orient_matrix_UB_22      -0.1830060000
_diffrn_orient_matrix_UB_23      0.0643551000
_diffrn_orient_matrix_UB_31      0.1392157000
_diffrn_orient_matrix_UB_32      0.0031130000
_diffrn_orient_matrix_UB_33      -0.0443814000
_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  0.0727
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8365
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        65.651
_diffrn_reflns_theta_max         65.651
_diffrn_reflns_theta_min         3.507
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.026
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             378
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2 and n-hexane'
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0342
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1488
_reflns_number_total             1643
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3gc01329d2.cif
_cod_data_source_block           cr-0724-2
_cod_depositor_comments
'Adding full bibliography for 7246831--7246835.cif.'
_cod_database_code               7246834
_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. Others
 Fixed Sof: H18A(0.5) H18B(0.5) H18C(0.5)
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.478
_oxdiff_exptl_absorpt_empirical_full_min 0.883
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Cl1 Cl 0.17380(5) 0.250000 0.59694(4) 0.0215(2) Uani 1 2 d S T P . .
S1 S 0.83470(5) 0.250000 0.54571(4) 0.0184(2) Uani 1 2 d S T P . .
N1 N 0.67457(17) 0.250000 0.70511(14) 0.0222(5) Uani 1 2 d S T P . .
C1 C 1.0257(3) 0.250000 0.8952(2) 0.0485(9) Uani 1 2 d S T P . .
H1 H 1.105649 0.250000 0.937608 0.058 Uiso 1 2 calc R U P . .
C2 C 0.9676(2) 0.4217(4) 0.86443(15) 0.0479(6) Uani 1 1 d . . . . .
H2 H 1.006865 0.540459 0.886518 0.057 Uiso 1 1 calc R U . . .
C3 C 0.85164(18) 0.4223(3) 0.80106(13) 0.0375(5) Uani 1 1 d . . . . .
H3 H 0.811824 0.541395 0.780321 0.045 Uiso 1 1 calc R U . . .
C4 C 0.7940(2) 0.250000 0.76812(16) 0.0246(5) Uani 1 2 d S T P . .
C5 C 0.67960(19) 0.250000 0.60411(16) 0.0167(5) Uani 1 2 d S T P . .
C6 C 0.5583(2) 0.250000 0.53469(17) 0.0172(5) Uani 1 2 d S T P . .
C7 C 0.4401(2) 0.250000 0.58728(17) 0.0189(5) Uani 1 2 d S T P . .
H7 H 0.441645 0.250000 0.662643 0.023 Uiso 1 2 calc R U P . .
C8 C 0.3205(2) 0.250000 0.52999(18) 0.0183(5) Uani 1 2 d S T P . .
C9 C 0.3163(2) 0.250000 0.41997(18) 0.0193(5) Uani 1 2 d S T P . .
H9 H 0.233980 0.250000 0.380877 0.023 Uiso 1 2 calc R U P . .
C10 C 0.4333(2) 0.250000 0.36812(18) 0.0194(5) Uani 1 2 d S T P . .
H10 H 0.429840 0.250000 0.292738 0.023 Uiso 1 2 calc R U P . .
C11 C 0.5576(2) 0.250000 0.42253(16) 0.0165(5) Uani 1 2 d S T P . .
C12 C 0.6777(2) 0.250000 0.36193(16) 0.0178(5) Uani 1 2 d S T P . .
C13 C 0.6643(2) 0.250000 0.24264(17) 0.0184(5) Uani 1 2 d S T P . .
C14 C 0.6602(2) 0.0797(3) 0.18597(14) 0.0381(5) Uani 1 1 d . . . . .
H14 H 0.665290 -0.039590 0.223116 0.046 Uiso 1 1 calc R U . . .
C15 C 0.6489(2) 0.0785(3) 0.07609(15) 0.0431(5) Uani 1 1 d . . . . .
H15 H 0.645761 -0.040636 0.038769 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6421(2) 0.250000 0.02109(18) 0.0301(6) Uani 1 2 d S T P . .
H16 H 0.632933 0.249999 -0.054183 0.036 Uiso 1 2 calc R U P . .
C17 C 0.8002(2) 0.250000 0.40864(16) 0.0171(5) Uani 1 2 d S T P . .
C18 C 0.9277(2) 0.250000 0.35147(17) 0.0224(5) Uani 1 2 d S T P . .
H18A H 0.968836 0.377847 0.357478 0.034 Uiso 0.5 1 calc R U P A -1
H18B H 0.909505 0.219083 0.276436 0.034 Uiso 0.5 1 calc R U P A -1
H18C H 0.987760 0.153069 0.383326 0.034 Uiso 0.5 1 calc R U P A -1
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 0 -2 0.0470
-3 4 0 0.0466
-2 -4 3 0.0935
6 1 -4 0.0494
3 3 4 0.0520
-6 -1 2 0.0652
4 -2 -6 0.0526
6 0 -3 0.0445
1 2 7 0.0496
-6 -1 0 0.0615
-5 -2 -5 0.0716
3 -1 -7 0.0457
6 0 -5 0.0462
6 1 0 0.0513
0 3 -6 0.0592
-3 1 7 0.0528
-6 1 0 0.0512
-5 -1 5 0.0764
4 -3 4 0.0647
0 -3 -6 0.0602
5 -3 -2 0.0481
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
C17 S1 C5 105.65(10) . . ?
C5 N1 C4 119.25(17) . . ?
C2 C1 H1 120.2 4_565 . ?
C2 C1 H1 120.2 . . ?
C2 C1 C2 119.7(2) 4_565 . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 N1 120.41(11) 4_565 . ?
C3 C4 N1 120.41(11) . . ?
C3 C4 C3 119.1(2) 4_565 . ?
N1 C5 S1 119.47(16) . . ?
N1 C5 C6 121.52(17) . . ?
C6 C5 S1 119.02(15) . . ?
C7 C6 C5 115.29(19) . . ?
C7 C6 C11 120.6(2) . . ?
C11 C6 C5 124.07(18) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 Cl1 119.52(17) . . ?
C7 C8 C9 120.71(19) . . ?
C9 C8 Cl1 119.77(18) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.5(2) . . ?
C11 C10 H10 118.7 . . ?
C6 C11 C12 123.68(19) . . ?
C10 C11 C6 116.90(19) . . ?
C10 C11 C12 119.42(18) . . ?
C11 C12 C13 118.78(18) . . ?
C17 C12 C11 122.71(19) . . ?
C17 C12 C13 118.52(19) . . ?
C14 C13 C12 121.18(10) 4_565 . ?
C14 C13 C12 121.18(10) . . ?
C14 C13 C14 117.6(2) . 4_565 ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.52(17) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.97(18) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C15 119.4(2) 4_565 . ?
C15 C16 H16 120.3 4_565 . ?
C15 C16 H16 120.3 . . ?
C12 C17 S1 124.88(17) . . ?
C12 C17 C18 125.57(19) . . ?
C18 C17 S1 109.55(15) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Cl1 C8 1.741(2) . ?
S1 C5 1.7638(19) . ?
S1 C17 1.749(2) . ?
N1 C4 1.418(3) . ?
N1 C5 1.277(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(3) 4_565 ?
C1 C2 1.375(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(2) . ?
C5 C6 1.477(3) . ?
C6 C7 1.394(3) . ?
C6 C11 1.414(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(3) . ?
C8 C9 1.387(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.407(3) . ?
C11 C12 1.465(3) . ?
C12 C13 1.505(3) . ?
C12 C17 1.349(3) . ?
C13 C14 1.379(2) . ?
C13 C14 1.379(2) 4_565 ?
C14 H14 0.9500 . ?
C14 C15 1.386(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.507(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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
Cl1 C8 C9 C10 180.000(0) . . . . ?
S1 C5 C6 C7 180.000(0) . . . . ?
S1 C5 C6 C11 0.000(1) . . . . ?
N1 C5 C6 C7 0.000(1) . . . . ?
N1 C5 C6 C11 180.000(1) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C1 C2 C3 -1.0(4) 4_565 . . . ?
C2 C3 C4 N1 178.87(17) . . . . ?
C2 C3 C4 C3 1.5(3) . . . 4_565 ?
C4 N1 C5 S1 0.000(1) . . . . ?
C4 N1 C5 C6 180.000(0) . . . . ?
C5 S1 C17 C12 0.000(0) . . . . ?
C5 S1 C17 C18 180.000(0) . . . . ?
C5 N1 C4 C3 91.32(17) . . . . ?
C5 N1 C4 C3 -91.32(17) . . . 4_565 ?
C5 C6 C7 C8 180.000(0) . . . . ?
C5 C6 C11 C10 180.000(0) . . . . ?
C5 C6 C11 C12 0.000(1) . . . . ?
C6 C7 C8 Cl1 180.000(0) . . . . ?
C6 C7 C8 C9 0.000(1) . . . . ?
C6 C11 C12 C13 180.000(0) . . . . ?
C6 C11 C12 C17 0.000(0) . . . . ?
C7 C6 C11 C10 0.000(0) . . . . ?
C7 C6 C11 C12 180.000(0) . . . . ?
C7 C8 C9 C10 0.000(1) . . . . ?
C8 C9 C10 C11 0.000(0) . . . . ?
C9 C10 C11 C6 0.000(0) . . . . ?
C9 C10 C11 C12 180.000(0) . . . . ?
C10 C11 C12 C13 0.000(0) . . . . ?
C10 C11 C12 C17 180.000(0) . . . . ?
C11 C6 C7 C8 0.000(1) . . . . ?
C11 C12 C13 C14 91.11(19) . . . 4_565 ?
C11 C12 C13 C14 -91.11(19) . . . . ?
C11 C12 C17 S1 0.000(0) . . . . ?
C11 C12 C17 C18 180.000(0) . . . . ?
C12 C13 C14 C15 -179.52(18) . . . . ?
C13 C12 C17 S1 180.000(0) . . . . ?
C13 C12 C17 C18 0.000(0) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C13 C14 C15 -1.7(4) 4_565 . . . ?
C14 C15 C16 C15 1.0(4) . . . 4_565 ?
C17 S1 C5 N1 180.000(0) . . . . ?
C17 S1 C5 C6 0.000(0) . . . . ?
C17 C12 C13 C14 88.89(19) . . . . ?
C17 C12 C13 C14 -88.89(19) . . . 4_565 ?
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
6.3497 -0.4516 -2.3176 0.0394 0.1655 0.9854
-2.9755 4.0057 -0.0876 0.3515 -0.8474 -0.3979
-2.4471 -3.8740 2.9401 -0.3352 0.8088 -0.4832
5.8817 0.9456 -3.5513 0.0771 -0.1867 0.9794
2.6704 3.2981 4.3071 0.9546 -0.2288 0.1909
-6.3132 -0.8079 2.1016 -0.2173 0.0524 -0.9747
3.8683 -2.0229 -5.7131 -0.6015 0.1439 0.7858
6.1743 0.1733 -3.1394 0.0326 -0.0082 0.9994
1.3638 1.8179 7.2119 0.9755 0.1813 -0.1245
-6.4830 -0.7494 0.4871 -0.3701 -0.0684 -0.9265
-4.5080 -1.6972 -4.8425 -0.8932 -0.1657 -0.4180
3.2696 -1.1474 -6.9656 -0.6381 -0.1188 0.7608
5.5975 -0.2949 -4.5703 -0.1897 -0.0357 0.9812
6.4820 0.7542 -0.4655 0.3727 0.0688 0.9254
0.3831 2.8339 -6.3478 -0.2189 -0.9131 0.3439
-2.6895 1.2862 7.2384 0.7100 0.1322 -0.6917
-6.2706 1.3562 0.3138 -0.1093 -0.4571 -0.8827
-5.0427 -1.1423 5.0975 0.0848 0.3529 -0.9318
3.8236 -2.7948 4.0785 0.2189 0.9136 0.3426
0.2109 -3.2028 -5.7467 -0.9352 0.2240 0.2744
5.2619 -2.5777 -1.7385 -0.2292 0.5521 0.8017
