#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:34:36 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/85/7128575.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_7128575
loop_
_publ_author_name
'Pocock, Ian A.'
'Alotaibi, Alya M.'
'Jagdev, Kesar'
'Prior, Connor'
'Burgess, Gregory R.'
'Male, Louise'
'Grainger, Richard S.'
_publ_section_title
;
 Direct formation of 4,5-disubstituted carbazoles via regioselective
 dilithiation.
;
_journal_issue                   59
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7252
_journal_page_last               7255
_journal_paper_doi               10.1039/d1cc02892h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C12 H7 N S2'
_chemical_formula_sum            'C12 H7 N S2'
_chemical_formula_weight         229.31
_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             2019-07-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-25 deposited with the CCDC.	2021-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                92.683(4)
_cell_angle_beta                 108.926(5)
_cell_angle_gamma                91.966(5)
_cell_formula_units_Z            4
_cell_length_a                   9.3372(6)
_cell_length_b                   10.5025(6)
_cell_length_c                   10.6156(6)
_cell_measurement_reflns_used    4334
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.4420
_cell_measurement_theta_min      4.1720
_cell_volume                     982.30(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 5.1768
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -16.00   1.00    1.00    --  -42.56 -57.00 120.00   97
  2  ω    -86.00 -55.00   1.00    1.00    --  -42.56 125.00 -30.00   31
  3  ω    -65.00  30.00   1.00    1.00    --  -42.56  38.00  60.00   95
  4  ω    -61.00  25.00   1.00    1.00    --  -42.56  57.00 -90.00   86
  5  ω     40.00  65.00   1.00    1.89    --  106.63 -30.00  30.00   25
  6  ω     42.00 127.00   1.00    1.89    --  106.63 -30.00 -60.00   85
  7  ω     32.00 130.00   1.00    1.89    --  106.63 -30.00 120.00   98
  8  ω     36.00  86.00   1.00    1.89    --  106.63-125.00 120.00   50
  9  ω     36.00 130.00   1.00    1.89    --  106.63 -30.00-150.00   94
 10  ω     90.00 118.00   1.00    1.89    --  106.63-125.00 120.00   28
 11  ω    130.00 177.00   1.00    1.89    --  106.63  45.00 -90.00   47
 12  ω     95.00 123.00   1.00    1.89    --  106.63 -30.00  30.00   28
 13  ω     66.00 118.00   1.00    1.89    --  106.63-125.00 -90.00   52
 14  ω    143.00 175.00   1.00    1.89    --  106.63 125.00 150.00   32
 15  ω     98.00 123.00   1.00    1.89    --  106.63 125.00 150.00   25
 16  ω     40.00  94.00   1.00    1.89    --  106.63 -94.00-180.00   54
 17  ω    128.00 178.00   1.00    1.89    --  106.63 125.00-120.00   50
 18  ω     34.00 108.00   1.00    1.89    --  106.63 -77.00 -90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1436187000
_diffrn_orient_matrix_UB_12      0.0562210000
_diffrn_orient_matrix_UB_13      0.0163961000
_diffrn_orient_matrix_UB_21      0.0991179000
_diffrn_orient_matrix_UB_22      0.1018183000
_diffrn_orient_matrix_UB_23      0.1037296000
_diffrn_orient_matrix_UB_31      -0.0074735000
_diffrn_orient_matrix_UB_32      0.0899748000
_diffrn_orient_matrix_UB_33      -0.1122351000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6804
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.624
_diffrn_reflns_theta_min         4.220
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.559
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0292
_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)+(0.0371P)²+0.4707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3473
_reflns_number_total             3862
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02892h2.cif
_cod_data_source_block           10b
_cod_depositor_comments
'Adding full bibliography for 7128568--7128575.cif.'
_cod_original_cell_volume        982.30(10)
_cod_database_code               7128575
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C12 H7 N1 S2'
_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.
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C101(H101), C102(H102),
 C103(H103), C106(H106), C107(H107), C108(H108)
;
_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 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.810
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
C1 C 0.2010(2) 1.02013(17) 0.68057(18) 0.0198(4) Uani 1 1 d . . . . .
H1 H 0.201846 1.084044 0.623037 0.024 Uiso 1 1 calc R . . . .
C2 C 0.0666(2) 0.97010(18) 0.69106(18) 0.0211(4) Uani 1 1 d . . . . .
H2 H -0.023947 0.999910 0.636698 0.025 Uiso 1 1 calc R . . . .
C3 C 0.0600(2) 0.87625(17) 0.77992(18) 0.0189(4) Uani 1 1 d . . . . .
H3 H -0.032658 0.846623 0.785371 0.023 Uiso 1 1 calc R . . . .
C4 C 0.19460(19) 0.82874(16) 0.85932(16) 0.0149(3) Uani 1 1 d . . . . .
C5 C 0.5353(2) 0.74874(16) 1.00180(17) 0.0154(3) Uani 1 1 d . . . . .
C6 C 0.6907(2) 0.73851(17) 1.05405(18) 0.0195(4) Uani 1 1 d . . . . .
H6 H 0.730868 0.677838 1.115151 0.023 Uiso 1 1 calc R . . . .
C7 C 0.7869(2) 0.82134(18) 1.01333(19) 0.0217(4) Uani 1 1 d . . . . .
H7 H 0.891094 0.813617 1.048779 0.026 Uiso 1 1 calc R . . . .
C8 C 0.7336(2) 0.91397(17) 0.92275(19) 0.0201(4) Uani 1 1 d . . . . .
H8 H 0.799766 0.966097 0.896168 0.024 Uiso 1 1 calc R . . . .
C10 C 0.3356(2) 0.97069(16) 0.76004(17) 0.0157(3) Uani 1 1 d . . . . .
C11 C 0.32919(19) 0.87305(16) 0.84417(16) 0.0138(3) Uani 1 1 d . . . . .
C12 C 0.48058(19) 0.84370(16) 0.91422(16) 0.0138(3) Uani 1 1 d . . . . .
C13 C 0.5768(2) 0.92593(16) 0.87300(17) 0.0157(3) Uani 1 1 d . . . . .
N1 N 0.48662(18) 1.00284(14) 0.78045(15) 0.0174(3) Uani 1 1 d . . . . .
S1 S 0.21123(5) 0.73942(4) 1.00151(4) 0.01713(11) Uani 1 1 d . . . . .
S2 S 0.39961(5) 0.63296(4) 1.01717(4) 0.01799(11) Uani 1 1 d . . . . .
C101 C 0.7030(2) 0.48232(17) 0.35682(18) 0.0189(4) Uani 1 1 d . . . . .
H101 H 0.738211 0.409736 0.325445 0.023 Uiso 1 1 calc R . . . .
C102 C 0.8020(2) 0.57784(18) 0.43680(18) 0.0209(4) Uani 1 1 d . . . . .
H102 H 0.905591 0.568688 0.457169 0.025 Uiso 1 1 calc R . . . .
C103 C 0.7532(2) 0.68790(17) 0.48860(17) 0.0188(4) Uani 1 1 d . . . . .
H103 H 0.823514 0.748888 0.542929 0.023 Uiso 1 1 calc R . . . .
C104 C 0.5994(2) 0.70420(16) 0.45771(16) 0.0153(3) Uani 1 1 d . . . . .
C105 C 0.23575(19) 0.69254(16) 0.33964(16) 0.0144(3) Uani 1 1 d . . . . .
C106 C 0.0823(2) 0.66076(17) 0.28387(18) 0.0182(3) Uani 1 1 d . . . . .
H106 H 0.010947 0.717078 0.292776 0.022 Uiso 1 1 calc R . . . .
C107 C 0.0360(2) 0.54091(18) 0.21304(18) 0.0203(4) Uani 1 1 d . . . . .
H107 H -0.067249 0.519506 0.176500 0.024 Uiso 1 1 calc R . . . .
C108 C 0.1370(2) 0.45389(17) 0.19548(18) 0.0186(4) Uani 1 1 d . . . . .
H108 H 0.103382 0.377065 0.145598 0.022 Uiso 1 1 calc R . . . .
C110 C 0.5479(2) 0.50027(16) 0.32562(17) 0.0156(3) Uani 1 1 d . . . . .
C111 C 0.49890(19) 0.61202(16) 0.37382(16) 0.0141(3) Uani 1 1 d . . . . .
C112 C 0.33812(19) 0.60355(16) 0.32885(16) 0.0139(3) Uani 1 1 d . . . . .
C113 C 0.2915(2) 0.48607(16) 0.25565(17) 0.0155(3) Uani 1 1 d . . . . .
N101 N 0.42044(17) 0.42460(14) 0.25486(15) 0.0166(3) Uani 1 1 d . . . . .
S101 S 0.52184(5) 0.82140(4) 0.53996(4) 0.01790(11) Uani 1 1 d . . . . .
S102 S 0.31192(5) 0.85036(4) 0.39864(4) 0.01585(10) Uani 1 1 d . . . . .
H10A H 0.422(3) 0.351(3) 0.215(3) 0.035(7) Uiso 1 1 d . . . . .
H1A H 0.524(3) 1.061(3) 0.745(3) 0.034(7) 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
-2 6 4 0.0719
-2 3 6 0.0757
0 -6 2 0.0578
2 0 -7 0.0593
2 2 -7 0.0577
6 0 0 0.0180
-5 0 -1 0.0343
1 4 -5 0.0762
5 1 -6 0.0484
-5 4 1 0.0613
-5 1 5 0.0656
3 -5 2 0.0460
-1 -1 7 0.0795
4 2 3 0.0394
-4 -5 1 0.0547
-1 2 -6 0.0542
-5 -3 3 0.0551
5 -1 2 0.0248
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
C2 C1 H1 121.3 . . ?
C2 C1 C10 117.32(16) . . ?
C10 C1 H1 121.3 . . ?
C1 C2 H2 118.3 . . ?
C1 C2 C3 123.34(17) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.81(17) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 S1 124.23(14) . . ?
C11 C4 C3 118.27(16) . . ?
C11 C4 S1 116.29(13) . . ?
C6 C5 C12 118.41(16) . . ?
C6 C5 S2 124.03(13) . . ?
C12 C5 S2 116.73(13) . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.07(16) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 118.4 . . ?
C8 C7 C6 123.10(17) . . ?
C8 C7 H7 118.4 . . ?
C7 C8 H8 121.2 . . ?
C7 C8 C13 117.52(17) . . ?
C13 C8 H8 121.2 . . ?
C1 C10 C11 119.52(16) . . ?
N1 C10 C1 132.53(16) . . ?
N1 C10 C11 107.87(15) . . ?
C4 C11 C10 122.53(16) . . ?
C4 C11 C12 129.69(16) . . ?
C10 C11 C12 107.47(15) . . ?
C5 C12 C11 130.15(16) . . ?
C5 C12 C13 122.44(16) . . ?
C13 C12 C11 107.28(15) . . ?
C8 C13 C12 119.40(16) . . ?
N1 C13 C8 132.76(16) . . ?
N1 C13 C12 107.76(15) . . ?
C10 N1 C13 109.60(14) . . ?
C10 N1 H1A 128.3(17) . . ?
C13 N1 H1A 122.1(17) . . ?
C4 S1 S2 103.29(6) . . ?
C5 S2 S1 102.86(6) . . ?
C102 C101 H101 121.5 . . ?
C102 C101 C110 116.96(17) . . ?
C110 C101 H101 121.5 . . ?
C101 C102 H102 118.4 . . ?
C101 C102 C103 123.27(17) . . ?
C103 C102 H102 118.4 . . ?
C102 C103 H103 120.4 . . ?
C104 C103 C102 119.22(17) . . ?
C104 C103 H103 120.4 . . ?
C103 C104 C111 118.27(16) . . ?
C103 C104 S101 123.79(14) . . ?
C111 C104 S101 117.09(13) . . ?
C106 C105 C112 118.74(16) . . ?
C106 C105 S102 123.75(13) . . ?
C112 C105 S102 116.53(13) . . ?
C105 C106 H106 120.7 . . ?
C105 C106 C107 118.66(17) . . ?
C107 C106 H106 120.7 . . ?
C106 C107 H107 118.4 . . ?
C108 C107 C106 123.16(17) . . ?
C108 C107 H107 118.4 . . ?
C107 C108 H108 121.3 . . ?
C107 C108 C113 117.36(16) . . ?
C113 C108 H108 121.3 . . ?
C101 C110 C111 119.89(16) . . ?
N101 C110 C101 132.43(17) . . ?
N101 C110 C111 107.65(15) . . ?
C104 C111 C110 122.30(16) . . ?
C104 C111 C112 129.93(16) . . ?
C110 C111 C112 107.62(15) . . ?
C105 C112 C111 130.29(16) . . ?
C105 C112 C113 122.18(16) . . ?
C113 C112 C111 107.33(15) . . ?
C108 C113 C112 119.74(16) . . ?
N101 C113 C108 132.31(17) . . ?
N101 C113 C112 107.89(15) . . ?
C110 N101 C113 109.50(15) . . ?
C110 N101 H10A 124.5(17) . . ?
C113 N101 H10A 126.0(17) . . ?
C104 S101 S102 103.23(6) . . ?
C105 S102 S101 103.57(6) . . ?
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
C1 H1 0.9300 . ?
C1 C2 1.383(3) . ?
C1 C10 1.400(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.409(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(2) . ?
C4 C11 1.386(2) . ?
C4 S1 1.7814(17) . ?
C5 C6 1.385(2) . ?
C5 C12 1.391(2) . ?
C5 S2 1.7767(18) . ?
C6 H6 0.9300 . ?
C6 C7 1.409(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(3) . ?
C8 H8 0.9300 . ?
C8 C13 1.398(3) . ?
C10 C11 1.403(2) . ?
C10 N1 1.382(2) . ?
C11 C12 1.420(2) . ?
C12 C13 1.408(2) . ?
C13 N1 1.383(2) . ?
N1 H1A 0.86(3) . ?
S1 S2 2.0819(6) . ?
C101 H101 0.9300 . ?
C101 C102 1.389(3) . ?
C101 C110 1.398(2) . ?
C102 H102 0.9300 . ?
C102 C103 1.409(3) . ?
C103 H103 0.9300 . ?
C103 C104 1.384(2) . ?
C104 C111 1.388(2) . ?
C104 S101 1.7814(18) . ?
C105 C106 1.383(2) . ?
C105 C112 1.387(2) . ?
C105 S102 1.7828(17) . ?
C106 H106 0.9300 . ?
C106 C107 1.414(3) . ?
C107 H107 0.9300 . ?
C107 C108 1.385(3) . ?
C108 H108 0.9300 . ?
C108 C113 1.397(2) . ?
C110 C111 1.408(2) . ?
C110 N101 1.383(2) . ?
C111 C112 1.418(2) . ?
C112 C113 1.403(2) . ?
C113 N101 1.388(2) . ?
N101 H10A 0.87(3) . ?
S101 S102 2.0883(6) . ?
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
N1 H1A S102 0.86(3) 2.66(3) 3.4533(15) 155(2) 2_676 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
C1 C2 C3 C4 -1.6(3) . . . . ?
C1 C10 C11 C4 -4.6(3) . . . . ?
C1 C10 C11 C12 -178.77(16) . . . . ?
C1 C10 N1 C13 178.23(19) . . . . ?
C2 C1 C10 C11 0.9(3) . . . . ?
C2 C1 C10 N1 -175.51(18) . . . . ?
C2 C3 C4 C11 -2.1(3) . . . . ?
C2 C3 C4 S1 164.87(14) . . . . ?
C3 C4 C11 C10 5.2(3) . . . . ?
C3 C4 C11 C12 177.92(17) . . . . ?
C3 C4 S1 S2 155.02(14) . . . . ?
C4 C11 C12 C5 11.4(3) . . . . ?
C4 C11 C12 C13 -172.56(17) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C5 C12 C13 C8 -1.0(3) . . . . ?
C5 C12 C13 N1 176.28(15) . . . . ?
C6 C5 C12 C11 178.06(17) . . . . ?
C6 C5 C12 C13 2.6(3) . . . . ?
C6 C5 S2 S1 154.48(14) . . . . ?
C6 C7 C8 C13 1.4(3) . . . . ?
C7 C8 C13 C12 -1.0(2) . . . . ?
C7 C8 C13 N1 -177.46(18) . . . . ?
C8 C13 N1 C10 175.86(18) . . . . ?
C10 C1 C2 C3 2.1(3) . . . . ?
C10 C11 C12 C5 -174.98(17) . . . . ?
C10 C11 C12 C13 1.03(19) . . . . ?
C11 C4 S1 S2 -37.79(14) . . . . ?
C11 C10 N1 C13 1.54(19) . . . . ?
C11 C12 C13 C8 -177.36(15) . . . . ?
C11 C12 C13 N1 -0.10(19) . . . . ?
C12 C5 C6 C7 -2.1(3) . . . . ?
C12 C5 S2 S1 -36.14(14) . . . . ?
C12 C13 N1 C10 -0.89(19) . . . . ?
N1 C10 C11 C4 172.58(16) . . . . ?
N1 C10 C11 C12 -1.57(19) . . . . ?
S1 C4 C11 C10 -162.80(13) . . . . ?
S1 C4 C11 C12 9.9(3) . . . . ?
S2 C5 C6 C7 167.08(14) . . . . ?
S2 C5 C12 C11 8.1(3) . . . . ?
S2 C5 C12 C13 -167.42(13) . . . . ?
C101 C102 C103 C104 -1.0(3) . . . . ?
C101 C110 C111 C104 -3.2(2) . . . . ?
C101 C110 C111 C112 -179.11(15) . . . . ?
C101 C110 N101 C113 178.51(17) . . . . ?
C102 C101 C110 C111 0.7(2) . . . . ?
C102 C101 C110 N101 -177.01(17) . . . . ?
C102 C103 C104 C111 -1.4(2) . . . . ?
C102 C103 C104 S101 167.71(13) . . . . ?
C103 C104 C111 C110 3.5(2) . . . . ?
C103 C104 C111 C112 178.48(16) . . . . ?
C103 C104 S101 S102 155.44(13) . . . . ?
C104 C111 C112 C105 10.5(3) . . . . ?
C104 C111 C112 C113 -174.67(16) . . . . ?
C105 C106 C107 C108 -0.7(3) . . . . ?
C105 C112 C113 C108 -2.7(2) . . . . ?
C105 C112 C113 N101 174.88(15) . . . . ?
C106 C105 C112 C111 178.62(16) . . . . ?
C106 C105 C112 C113 4.4(2) . . . . ?
C106 C105 S102 S101 155.37(14) . . . . ?
C106 C107 C108 C113 2.4(3) . . . . ?
C107 C108 C113 C112 -0.8(2) . . . . ?
C107 C108 C113 N101 -177.60(17) . . . . ?
C108 C113 N101 C110 177.01(18) . . . . ?
C110 C101 C102 C103 1.4(3) . . . . ?
C110 C111 C112 C105 -173.98(16) . . . . ?
C110 C111 C112 C113 0.87(18) . . . . ?
C111 C104 S101 S102 -35.30(13) . . . . ?
C111 C110 N101 C113 0.63(18) . . . . ?
C111 C112 C113 C108 -178.01(15) . . . . ?
C111 C112 C113 N101 -0.48(18) . . . . ?
C112 C105 C106 C107 -2.7(2) . . . . ?
C112 C105 S102 S101 -36.13(13) . . . . ?
C112 C113 N101 C110 -0.09(18) . . . . ?
N101 C110 C111 C104 175.03(15) . . . . ?
N101 C110 C111 C112 -0.92(18) . . . . ?
S101 C104 C111 C110 -166.36(12) . . . . ?
S101 C104 C111 C112 8.6(2) . . . . ?
S102 C105 C106 C107 165.53(13) . . . . ?
S102 C105 C112 C111 9.5(2) . . . . ?
S102 C105 C112 C113 -164.67(13) . . . . ?
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
-2.0000 6.0000 4.0000 0.6901 0.8276 0.1059
-2.0000 3.0000 6.0000 0.5543 0.7296 -0.3885
-0.0000 -6.0000 2.0000 -0.3045 -0.4035 -0.7643
2.0000 0.0000 -7.0000 -0.4020 -0.5279 0.7707
2.0000 2.0000 -7.0000 -0.2896 -0.3242 0.9506
6.0000 -0.0000 0.0000 -0.8617 0.5947 -0.0448
-5.0000 0.0000 -1.0000 0.7017 -0.5993 0.1496
1.0000 4.0000 -5.0000 -0.0007 -0.0123 0.9136
5.0000 1.0000 -6.0000 -0.7602 -0.0250 0.7260
-5.0000 4.0000 1.0000 0.9594 0.0154 0.2850
-5.0000 1.0000 5.0000 0.8563 0.1249 -0.4338
3.0000 -5.0000 2.0000 -0.6792 -0.0043 -0.6968
-1.0000 -1.0000 7.0000 0.2022 0.5252 -0.8681
4.0000 2.0000 3.0000 -0.4128 0.9113 -0.1866
-4.0000 -5.0000 1.0000 0.3098 -0.8018 -0.5322
-1.0000 2.0000 -6.0000 0.1577 -0.5179 0.8608
-5.0000 -3.0000 3.0000 0.5986 -0.4899 -0.5693
5.0000 -1.0000 2.0000 -0.7415 0.6012 -0.3518
