#------------------------------------------------------------------------------
#$Date: 2020-10-04 05:46:04 +0300 (Sun, 04 Oct 2020) $
#$Revision: 256998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518058.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_4518058
loop_
_publ_author_name
'Dang, Hang T.'
'Haug, Graham C.'
'Nguyen, Vu T.'
'Vuong, Ngan T. H.'
'Nguyen, Viet D.'
'Arman, Hadi D.'
'Larionov, Oleg V.'
_publ_section_title
;
 Acridine Photocatalysis: Insights into the Mechanism and Development of a
 Dual-Catalytic Direct Decarboxylative Conjugate Addition
;
_journal_issue                   19
_journal_name_full               'ACS Catalysis'
_journal_page_first              11448
_journal_page_last               11457
_journal_paper_doi               10.1021/acscatal.0c03440
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C15 H20 O2'
_chemical_formula_sum            'C15 H20 O2'
_chemical_formula_weight         232.31
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-17
_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                 93.8866(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.46515(12)
_cell_length_b                   7.56208(15)
_cell_length_c                   26.4823(6)
_cell_measurement_reflns_used    6622
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.7200
_cell_measurement_theta_min      3.3500
_cell_volume                     1291.74(5)
_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      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     31.00 120.00   0.50    0.14    --   46.87  55.00 -42.00  178
  2  ω     91.00 178.00   0.50    0.56    --  106.69  55.00 -42.00  174
  3  ω     95.00 178.00   0.50    0.56    --  106.69 125.00-150.00  166
  4  ω     91.00 178.00   0.50    0.56    --  106.69  61.00  30.00  174
  5  ω     34.00  63.00   0.50    0.56    --  106.69 -55.00 174.00   58
  6  ω    -25.00  63.00   0.50    0.14    --   46.87 -55.00 174.00  176
  7  ω     34.00  71.00   0.50    0.56    --  106.69 -61.00 -30.00   74
  8  ω     34.00 111.00   0.50    0.56    --  106.69-125.00-180.00  154
  9  ω     34.00 101.00   0.50    0.56    --  106.69 -77.00-180.00  134
 10  ω    -62.00  26.00   0.50    0.14    --  -46.87  55.00 -42.00  176
 11  ω    -51.00 -16.00   0.50    0.56    --  -88.50  45.00-180.00   70
 12  ω    -51.00 -16.00   0.50    0.56    --  -88.50  45.00 -90.00   70
 13  ω    -63.00 -15.00   0.50    0.56    --  -88.50  55.00 -42.00   96
 14  ω    -51.00 -16.00   0.50    0.56    --  -88.50  45.00  60.00   70
 15  ω    -51.00 -16.00   0.50    0.56    --  -88.50  45.00  90.00   70
 16  ω    -51.00 -16.00   0.50    0.56    --  -88.50  45.00 150.00   70
 17  ω    -51.00 -16.00   0.50    0.56    --  -88.50  45.00 120.00   70
 18  ω   -120.00 -31.00   0.50    0.14    --  -46.87 -55.00 174.00  178
 19  ω   -120.00 -87.00   0.50    0.14    --  -46.87-125.00  30.00   66
 20  ω   -120.00 -87.00   0.50    0.14    --  -46.87-125.00 -60.00   66
 21  ω   -121.00 -92.00   0.50    0.14    --  -46.87 -37.00  60.00   58
 22  ω   -160.00 -73.00   0.50    0.56    --  -88.50 -55.00 174.00  174
 23  ω   -160.00-101.00   0.50    0.56    --  -88.50 -77.00  90.00  118
 24  ω   -160.00-101.00   0.50    0.56    --  -88.50 -77.00 -60.00  118
;
_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      0.0194594000
_diffrn_orient_matrix_UB_12      0.0557930000
_diffrn_orient_matrix_UB_13      0.0560637000
_diffrn_orient_matrix_UB_21      0.1818874000
_diffrn_orient_matrix_UB_22      0.1231713000
_diffrn_orient_matrix_UB_23      -0.0107869000
_diffrn_orient_matrix_UB_31      -0.1536148000
_diffrn_orient_matrix_UB_32      0.1523709000
_diffrn_orient_matrix_UB_33      -0.0118059000
_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  0.0379
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            12463
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.536
_diffrn_reflns_theta_min         3.345
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.683
_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    1.195
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0392
_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)+(0.0291P)²+0.7448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2293
_reflns_number_total             2575
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c03440_si_007.cif
_cod_data_source_block           hpd120
_cod_depositor_comments
'Adding full bibliography for 4518056--4518062.cif.'
_cod_original_cell_volume        1291.74(4)
_cod_database_code               4518058
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     'HDA 834-3'
_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   0.960
_shelx_estimated_absorpt_t_min   0.936
_reflns_odcompleteness_completeness 99.96
_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
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C13(H13A,H13B), C5(H5A,H5B), C14(H14A,H14B), C3(H3A,
 H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C11(H11), C10(H10), C9(H9)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 1.172
_oxdiff_exptl_absorpt_empirical_full_min 0.833
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
O1 O 0.25351(15) -0.03991(12) 0.47826(4) 0.0233(2) Uani 1 1 d . . . . .
H1 H 0.158337 -0.082471 0.494601 0.035 Uiso 1 1 calc R U . . .
O2 O 0.03267(15) 0.18703(13) 0.46920(4) 0.0248(2) Uani 1 1 d . . . . .
C1 C 0.47401(19) 0.49743(17) 0.39003(4) 0.0160(3) Uani 1 1 d . . . . .
C15 C 0.2007(2) 0.12047(17) 0.46239(5) 0.0180(3) Uani 1 1 d . . . . .
C7 C 0.5228(2) 0.39019(17) 0.34303(5) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.6664(2) 0.53156(18) 0.42652(5) 0.0196(3) Uani 1 1 d . . . . .
H2A H 0.620335 0.581159 0.458487 0.023 Uiso 1 1 calc R U . . .
H2B H 0.735600 0.417268 0.434594 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3823(2) 0.68042(17) 0.37485(5) 0.0181(3) Uani 1 1 d . . . . .
H6A H 0.262033 0.663149 0.350163 0.022 Uiso 1 1 calc R U . . .
H6B H 0.331281 0.737777 0.405224 0.022 Uiso 1 1 calc R U . . .
C12 C 0.7080(2) 0.29941(17) 0.33869(5) 0.0225(3) Uani 1 1 d . . . . .
H12 H 0.812697 0.305144 0.365596 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3068(2) 0.39816(17) 0.41796(5) 0.0182(3) Uani 1 1 d . . . . .
H13A H 0.273510 0.468746 0.447834 0.022 Uiso 1 1 calc R U . . .
H13B H 0.179239 0.390497 0.395184 0.022 Uiso 1 1 calc R U . . .
C5 C 0.5377(2) 0.80362(18) 0.35167(5) 0.0212(3) Uani 1 1 d . . . . .
H5A H 0.470281 0.918257 0.343053 0.025 Uiso 1 1 calc R U . . .
H5B H 0.583484 0.750753 0.320101 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3672(2) 0.21196(18) 0.43561(5) 0.0214(3) Uani 1 1 d . . . . .
H14A H 0.400053 0.140482 0.405876 0.026 Uiso 1 1 calc R U . . .
H14B H 0.494080 0.218804 0.458640 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8236(2) 0.65787(18) 0.40536(5) 0.0223(3) Uani 1 1 d . . . . .
H3A H 0.937339 0.679740 0.431552 0.027 Uiso 1 1 calc R U . . .
H3B H 0.884192 0.601747 0.375991 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3717(2) 0.37378(19) 0.30277(5) 0.0269(3) Uani 1 1 d . . . . .
H8 H 0.242639 0.432607 0.304694 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7256(2) 0.83401(18) 0.38891(6) 0.0249(3) Uani 1 1 d . . . . .
H4A H 0.829054 0.907525 0.372670 0.030 Uiso 1 1 calc R U . . .
H4B H 0.681981 0.898349 0.418957 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7432(3) 0.20020(19) 0.29572(6) 0.0305(3) Uani 1 1 d . . . . .
H11 H 0.871836 0.140924 0.293472 0.037 Uiso 1 1 calc R U . . .
C10 C 0.5920(3) 0.1876(2) 0.25635(6) 0.0355(4) Uani 1 1 d . . . . .
H10 H 0.616091 0.120362 0.227012 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4057(3) 0.2740(2) 0.26027(6) 0.0360(4) Uani 1 1 d . . . . .
H9 H 0.300184 0.264947 0.233640 0.043 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'
O O 0.0492 0.0322 '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 3 -10 0.0481
-4 2 2 0.0585
-1 -4 10 0.0311
4 -3 -1 0.0160
-3 3 -5 0.0643
-1 -2 -14 0.0280
3 -4 3 0.0056
1 2 14 0.0374
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
C15 O1 H1 109.5 . . ?
C7 C1 C2 113.23(10) . . ?
C7 C1 C6 110.95(10) . . ?
C7 C1 C13 108.68(10) . . ?
C2 C1 C6 106.93(10) . . ?
C2 C1 C13 109.97(10) . . ?
C13 C1 C6 106.90(10) . . ?
O1 C15 C14 113.36(11) . . ?
O2 C15 O1 122.99(12) . . ?
O2 C15 C14 123.65(12) . . ?
C12 C7 C1 123.53(12) . . ?
C12 C7 C8 116.92(12) . . ?
C8 C7 C1 119.48(12) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.73(10) . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C6 H6A 108.9 . . ?
C1 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C5 C6 C1 113.49(10) . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C7 C12 H12 119.3 . . ?
C7 C12 C11 121.45(14) . . ?
C11 C12 H12 119.3 . . ?
C1 C13 H13A 108.5 . . ?
C1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 C1 114.98(10) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C6 C5 C4 110.35(11) . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C15 C14 C13 113.22(11) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 112.14(11) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.69(15) . . ?
C9 C8 H8 119.2 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 C5 110.44(11) . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.39(15) . . ?
C10 C11 H11 119.8 . . ?
C11 C10 H10 120.5 . . ?
C9 C10 C11 119.10(13) . . ?
C9 C10 H10 120.5 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.43(15) . . ?
C10 C9 H9 119.8 . . ?
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
O1 H1 0.8400 . ?
O1 C15 1.3208(16) . ?
O2 C15 1.2219(16) . ?
C1 C7 1.5362(17) . ?
C1 C2 1.5440(17) . ?
C1 C6 1.5478(17) . ?
C1 C13 1.5452(17) . ?
C15 C14 1.4976(18) . ?
C7 C12 1.3915(19) . ?
C7 C8 1.4018(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5286(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.5288(18) . ?
C12 H12 0.9500 . ?
C12 C11 1.395(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5260(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.5293(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5257(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C10 1.383(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.380(3) . ?
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
O1 C15 C14 C13 -179.22(11) . . . . ?
O2 C15 C14 C13 0.54(19) . . . . ?
C1 C7 C12 C11 178.41(12) . . . . ?
C1 C7 C8 C9 -177.94(13) . . . . ?
C1 C2 C3 C4 55.06(15) . . . . ?
C1 C6 C5 C4 -58.81(14) . . . . ?
C1 C13 C14 C15 -179.90(11) . . . . ?
C7 C1 C2 C3 68.81(14) . . . . ?
C7 C1 C6 C5 -67.87(14) . . . . ?
C7 C1 C13 C14 59.45(14) . . . . ?
C7 C12 C11 C10 -1.0(2) . . . . ?
C7 C8 C9 C10 -0.2(2) . . . . ?
C2 C1 C7 C12 13.54(17) . . . . ?
C2 C1 C7 C8 -169.63(12) . . . . ?
C2 C1 C6 C5 56.05(13) . . . . ?
C2 C1 C13 C14 -65.00(14) . . . . ?
C2 C3 C4 C5 -54.16(15) . . . . ?
C6 C1 C7 C12 133.78(13) . . . . ?
C6 C1 C7 C8 -49.38(16) . . . . ?
C6 C1 C2 C3 -53.69(14) . . . . ?
C6 C1 C13 C14 179.26(10) . . . . ?
C6 C5 C4 C3 55.57(15) . . . . ?
C12 C7 C8 C9 -0.9(2) . . . . ?
C12 C11 C10 C9 -0.2(2) . . . . ?
C13 C1 C7 C12 -108.96(14) . . . . ?
C13 C1 C7 C8 67.87(15) . . . . ?
C13 C1 C2 C3 -169.40(11) . . . . ?
C13 C1 C6 C5 173.80(10) . . . . ?
C8 C7 C12 C11 1.50(19) . . . . ?
C11 C10 C9 C8 0.8(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
2.2470 3.0454 -10.4354 -0.3714 0.8964 0.2421
-3.7193 2.2583 2.1212 0.1725 -0.4212 0.8904
-1.0352 -3.8722 9.9332 0.3207 -0.7724 -0.5483
3.5478 -2.6280 -1.0397 -0.1359 0.3328 -0.9332
-2.8166 3.2702 -4.8334 -0.1433 -0.0574 0.9880
-1.2810 -2.4073 -13.6403 -0.9240 -0.3824 -0.0090
2.6585 -3.6593 2.8794 0.0090 0.0018 -1.0000
1.4121 2.2216 13.7671 0.9233 0.3820 -0.0410
