#------------------------------------------------------------------------------
#$Date: 2020-12-04 04:12:09 +0200 (Fri, 04 Dec 2020) $
#$Revision: 259503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/82/4518214.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_4518214
loop_
_publ_author_name
'Su, Yong-Liang'
'Tram, Linh'
'Wherritt, Daniel'
'Arman, Hadi'
'Griffith, Wendell P.'
'Doyle, Michael P.'
_publ_section_title
;
 α-Amino Radical-Mediated Diverse Difunctionalization of Alkenes:
 Construction of C--C, C--N, and C--S Bonds
;
_journal_issue                   22
_journal_name_full               'ACS Catalysis'
_journal_page_first              13682
_journal_page_last               13687
_journal_paper_doi               10.1021/acscatal.0c04243
_journal_volume                  10
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H13 Cl2 N S'
_chemical_formula_sum            'C16 H13 Cl2 N S'
_chemical_formula_weight         322.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-27
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.870(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7514(4)
_cell_length_b                   13.3298(5)
_cell_length_c                   9.6736(3)
_cell_measurement_reflns_used    4279
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.1430
_cell_measurement_theta_min      5.0120
_cell_volume                     1507.36(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -80.00  14.00   0.50    0.39    --  -46.62 102.00 179.00  188
  2  ω      8.00  83.00   0.50    0.39    --   46.62-102.00  75.00  150
  3  ω    -80.00 -15.00   0.50    1.57    --  -88.50 102.00 179.00  130
  4  ω    106.00 178.00   0.50    1.57    --  106.69 102.00 179.00  144
  5  ω     34.00 107.00   0.50    1.57    --  106.69-102.00  75.00  146
  6  ω   -119.00 -87.00   0.50    0.39    --  -46.62-125.00 -30.00   64
  7  ω   -119.00 -87.00   0.50    0.39    --  -46.62-125.00-150.00   64
  8  ω   -119.00 -83.00   0.50    0.39    --  -46.62 -57.00  60.00   72
  9  ω   -119.00 -83.00   0.50    0.39    --  -46.62 -57.00-180.00   72
 10  ω     83.00 120.00   0.50    0.39    --   46.62  57.00 120.00   74
 11  ω    -51.00 -16.00   0.50    1.57    --  -88.50  45.00  30.00   70
 12  ω   -160.00 -85.00   0.50    1.57    --  -88.50-102.00  75.00  150
 13  ω    -51.00 -16.00   0.50    1.57    --  -88.50  45.00 120.00   70
 14  ω    -51.00 -16.00   0.50    1.57    --  -88.50  45.00   0.00   70
 15  ω     34.00 105.00   0.50    1.57    --  106.69 -94.00-120.00  142
 16  ω     34.00 101.00   0.50    1.57    --  106.69 -77.00 120.00  134
 17  ω     34.00  71.00   0.50    1.57    --  106.69 -61.00 -60.00   74
 18  ω     34.00  71.00   0.50    1.57    --  106.69 -61.00  90.00   74
 19  ω    101.00 178.00   0.50    1.57    --  106.69  77.00  60.00  154
 20  ω     34.00 111.00   0.50    1.57    --  106.69-125.00 150.00  154
 21  ω     92.00 178.00   0.50    1.57    --  106.69  45.00  60.00  172
 22  ω     34.00 101.00   0.50    1.57    --  106.69 -77.00-120.00  134
 23  ω   -120.00 -32.00   0.50    0.39    --  -46.62 -37.00-180.00  176
 24  ω   -120.00 -32.00   0.50    0.39    --  -46.62 -37.00  60.00  176
 25  ω   -120.00 -32.00   0.50    0.39    --  -46.62 -37.00 -30.00  176
 26  ω   -120.00 -32.00   0.50    0.39    --  -46.62 -37.00 120.00  176
 27  ω   -120.00 -32.00   0.50    0.39    --  -46.62 -37.00-150.00  176
 28  ω   -120.00 -94.00   0.50    0.39    --  -46.62 -37.00   0.00   52
 29  ω   -120.00 -32.00   0.50    0.39    --  -46.62 -37.00 -90.00  176
;
_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      -0.1071170000
_diffrn_orient_matrix_UB_12      -0.0673049000
_diffrn_orient_matrix_UB_13      -0.0108995000
_diffrn_orient_matrix_UB_21      -0.0727430000
_diffrn_orient_matrix_UB_22      0.0879494000
_diffrn_orient_matrix_UB_23      -0.0634159000
_diffrn_orient_matrix_UB_31      0.0247176000
_diffrn_orient_matrix_UB_32      -0.0329984000
_diffrn_orient_matrix_UB_33      -0.1465676000
_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  0.0411
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8324
_diffrn_reflns_point_group_measured_fraction_full 0.810
_diffrn_reflns_point_group_measured_fraction_max 0.756
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.173
_diffrn_reflns_theta_min         5.032
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.060
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
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    1.420
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Flack x determined using 818 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2381
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0433
_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)+(0.0550P)²+3.7500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1118
_reflns_Friedel_coverage         0.571
_reflns_Friedel_fraction_full    0.623
_reflns_Friedel_fraction_max     0.551
_reflns_number_gt                2329
_reflns_number_total             2381
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c04243_si_002.cif
_cod_data_source_block           hpd212
_cod_depositor_comments
'Adding full bibliography for 4518214--4518215.cif.'
_cod_database_code               4518214
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N S Cl'
_chemical_oxdiff_usercomment     G-54-C
_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   0.847
_shelx_estimated_absorpt_t_min   0.470
_reflns_odcompleteness_completeness 99.72
_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
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C15(H15), C14(H14), C13(H13), C12(H12), C5(H5), C6(H6), C7(H7),
 C8(H8), C9(H9)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.761
_oxdiff_exptl_absorpt_empirical_full_min 0.691
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
Cl1 Cl 0.56363(12) 0.16728(10) 0.81904(14) 0.0358(3) Uani 1 1 d . . . . .
Cl2 Cl 0.37832(11) 0.31280(11) 0.80862(13) 0.0360(3) Uani 1 1 d . . . . .
S1 S 0.20205(12) 0.50710(10) 0.55317(15) 0.0324(3) Uani 1 1 d . . . . .
N1 N 0.4270(4) 0.4486(3) 0.5505(4) 0.0270(9) Uani 1 1 d . . . . .
C11 C 0.5672(4) 0.2326(4) 0.3988(5) 0.0258(11) Uani 1 1 d . . . . .
H11 H 0.625602 0.216884 0.470833 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5018(4) 0.3194(4) 0.4089(5) 0.0223(10) Uani 1 1 d . . . . .
C15 C 0.4149(5) 0.3395(4) 0.3035(5) 0.0262(11) Uani 1 1 d . . . . .
H15 H 0.368338 0.397276 0.309100 0.031 Uiso 1 1 calc R U . . .
C1 C 0.5293(4) 0.3923(4) 0.5309(5) 0.0221(10) Uani 1 1 d . . . . .
C4 C 0.6232(4) 0.4682(4) 0.5007(5) 0.0238(10) Uani 1 1 d . . . . .
C14 C 0.3960(4) 0.2756(4) 0.1904(5) 0.0282(11) Uani 1 1 d . . . . .
H14 H 0.336769 0.290375 0.119014 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3304(5) 0.4710(4) 0.5491(5) 0.0251(10) Uani 1 1 d . . . . .
C13 C 0.4618(5) 0.1911(4) 0.1802(5) 0.0296(12) Uani 1 1 d . . . . .
H13 H 0.448334 0.148151 0.101913 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5482(5) 0.1689(4) 0.2851(5) 0.0289(12) Uani 1 1 d . . . . .
H12 H 0.593844 0.110553 0.278916 0.035 Uiso 1 1 calc R U . . .
C2 C 0.5694(4) 0.3396(4) 0.6700(5) 0.0248(10) Uani 1 1 d . . . . .
H2A H 0.644525 0.307772 0.661868 0.030 Uiso 1 1 calc R U . . .
H2B H 0.580494 0.391073 0.744007 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7116(4) 0.4404(4) 0.4231(6) 0.0281(11) Uani 1 1 d . . . . .
H5 H 0.713386 0.374555 0.385645 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7972(5) 0.5084(4) 0.4003(6) 0.0315(12) Uani 1 1 d . . . . .
H6 H 0.857423 0.488793 0.347690 0.038 Uiso 1 1 calc R U . . .
C7 C 0.7953(5) 0.6048(4) 0.4538(5) 0.0316(12) Uani 1 1 d . . . . .
H7 H 0.853428 0.651437 0.436771 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4874(5) 0.2603(4) 0.7140(5) 0.0284(11) Uani 1 1 d . . . . .
H3 H 0.449789 0.227051 0.628600 0.034 Uiso 1 1 calc R U . . .
C8 C 0.7081(5) 0.6328(4) 0.5322(5) 0.0316(12) Uani 1 1 d . . . . .
H8 H 0.707224 0.698300 0.570886 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6221(5) 0.5651(4) 0.5542(5) 0.0289(11) Uani 1 1 d . . . . .
H9 H 0.561710 0.585030 0.606411 0.035 Uiso 1 1 calc R 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'
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 -1 0.0231
6 -6 0 0.0101
4 0 -6 0.0906
-4 -7 -1 0.0136
-3 0 6 0.0627
4 7 1 0.0195
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
C16 N1 C1 161.3(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C10 121.1(5) . . ?
C11 C10 C1 120.2(4) . . ?
C15 C10 C11 118.4(5) . . ?
C15 C10 C1 121.4(4) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
N1 C1 C10 108.5(4) . . ?
N1 C1 C4 107.7(4) . . ?
N1 C1 C2 107.7(4) . . ?
C10 C1 C4 111.5(4) . . ?
C10 C1 C2 113.7(4) . . ?
C4 C1 C2 107.5(4) . . ?
C5 C4 C1 120.9(4) . . ?
C9 C4 C1 120.1(4) . . ?
C9 C4 C5 119.0(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 C15 120.9(5) . . ?
C13 C14 H14 119.5 . . ?
N1 C16 S1 176.4(5) . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.7(5) . . ?
C12 C13 H13 120.1 . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 C1 114.4(4) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(5) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
Cl1 C3 Cl2 108.9(3) . . ?
Cl1 C3 H3 108.4 . . ?
Cl2 C3 H3 108.4 . . ?
C2 C3 Cl1 110.3(4) . . ?
C2 C3 Cl2 112.2(4) . . ?
C2 C3 H3 108.4 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 H9 119.6 . . ?
C8 C9 C4 120.8(5) . . ?
C8 C9 H9 119.6 . . ?
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
Cl1 C3 1.785(5) . ?
Cl2 C3 1.792(6) . ?
S1 C16 1.587(6) . ?
N1 C1 1.445(6) . ?
N1 C16 1.173(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.398(7) . ?
C11 C12 1.390(7) . ?
C10 C15 1.393(7) . ?
C10 C1 1.538(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.385(7) . ?
C1 C4 1.548(7) . ?
C1 C2 1.549(6) . ?
C4 C5 1.392(7) . ?
C4 C9 1.391(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.375(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.392(7) . ?
C12 H12 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.520(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(8) . ?
C3 H3 1.0000 . ?
C8 H8 0.9500 . ?
C8 C9 1.388(8) . ?
C9 H9 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
N1 C1 C4 C5 -153.1(4) . . . . ?
N1 C1 C4 C9 28.7(6) . . . . ?
N1 C1 C2 C3 65.4(5) . . . . ?
C11 C10 C15 C14 -1.3(7) . . . . ?
C11 C10 C1 N1 -156.2(4) . . . . ?
C11 C10 C1 C4 85.4(5) . . . . ?
C11 C10 C1 C2 -36.3(6) . . . . ?
C10 C11 C12 C13 -0.8(8) . . . . ?
C10 C15 C14 C13 0.4(8) . . . . ?
C10 C1 C4 C5 -34.2(6) . . . . ?
C10 C1 C4 C9 147.6(4) . . . . ?
C10 C1 C2 C3 -54.8(6) . . . . ?
C15 C10 C1 N1 26.3(6) . . . . ?
C15 C10 C1 C4 -92.1(5) . . . . ?
C15 C10 C1 C2 146.2(5) . . . . ?
C15 C14 C13 C12 0.4(8) . . . . ?
C1 C10 C15 C14 176.2(5) . . . . ?
C1 C4 C5 C6 -178.1(5) . . . . ?
C1 C4 C9 C8 177.6(5) . . . . ?
C1 C2 C3 Cl1 152.4(4) . . . . ?
C1 C2 C3 Cl2 -85.9(5) . . . . ?
C4 C1 C2 C3 -178.7(4) . . . . ?
C4 C5 C6 C7 -0.3(8) . . . . ?
C14 C13 C12 C11 -0.2(8) . . . . ?
C16 N1 C1 C10 25.0(16) . . . . ?
C16 N1 C1 C4 145.8(14) . . . . ?
C16 N1 C1 C2 -98.5(15) . . . . ?
C12 C11 C10 C15 1.5(7) . . . . ?
C12 C11 C10 C1 -176.1(5) . . . . ?
C2 C1 C4 C5 91.1(5) . . . . ?
C2 C1 C4 C9 -87.2(5) . . . . ?
C5 C4 C9 C8 -0.7(8) . . . . ?
C5 C6 C7 C8 0.9(8) . . . . ?
C6 C7 C8 C9 -1.4(8) . . . . ?
C7 C8 C9 C4 1.3(8) . . . . ?
C9 C4 C5 C6 0.2(8) . . . . ?
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
-5.6247 5.6794 -0.5133 0.2258 0.9412 -0.2512
5.6755 -5.7751 -0.3331 -0.2156 -0.8996 0.3797
3.6561 0.2117 -5.7882 -0.3428 0.1197 0.9318
-3.7738 -7.3616 -0.7948 0.9084 -0.3225 0.2661
-3.3800 0.3611 5.8788 0.2737 -0.0952 -0.9571
3.7302 7.3681 0.8724 -0.9050 0.3214 -0.2788
