#------------------------------------------------------------------------------
#$Date: 2022-08-09 02:11:49 +0300 (Tue, 09 Aug 2022) $
#$Revision: 277157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/09/7710918.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_7710918
loop_
_publ_author_name
'Mitzel, Norbert Werner'
'Aders, Niklas'
'Lamm, Jan-Hendrik'
'Beckmann, Jean Louis'
'Neumann, Beate'
'Stammler, Georg'
_publ_section_title
;
 Synthesis of bi- and tetradentate poly-Lewis acids by hydroalumination of
 poly-alkynyl-anthracene derivatives
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02118H
_journal_year                    2022
_chemical_formula_moiety         'C36 H20'
_chemical_formula_sum            'C36 H20'
_chemical_formula_weight         452.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-15
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2022-04-01 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.591(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1803(3)
_cell_length_b                   10.4962(3)
_cell_length_c                   11.2236(3)
_cell_measurement_reflns_used    10116
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.9330
_cell_measurement_theta_min      4.5050
_cell_volume                     1149.36(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -21.00   1.00    4.00    --  -38.50 -44.00 168.45   48
  2  ω     15.00 112.00   1.00    4.00    --   42.32  71.00  51.70   97
  3  ω     12.00  41.00   1.00    4.00    --   42.32  78.00 106.10   29
  4  ω    -21.00  63.00   1.00    4.00    --   42.32 -77.00 -60.00   84
  5  ω     17.00 107.00   1.00    4.00    --   42.32  70.00  92.71   90
  6  ω    -19.00  72.00   1.00    4.00    --   42.32 -77.00  30.00   91
  7  ω     24.00 109.00   1.00    4.00    --   42.32  57.00 -30.00   85
  8  ω     12.00  41.00   1.00    4.00    --   42.32  79.00 -89.14   29
  9  ω     11.00  39.00   1.00    4.00    --   42.32  80.00-169.87   28
 10  ω     18.00 111.00   1.00    4.00    --   42.32  57.00-180.00   93
 11  ω     12.00  37.00   1.00    4.00    --   42.32  81.00 -42.85   25
 12  ω     83.00 114.00   1.00    4.00    --   42.32  37.00 -60.00   31
 13  ω     11.00  55.00   1.00    4.00    --   42.32 -99.00 120.00   44
 14  ω     17.00  65.00   1.00    4.00    --   42.32  57.00 -90.00   48
 15  ω     22.00  68.00   1.00    4.00    --   42.32  37.00 -60.00   46
 16  ω     17.00  48.00   1.00    4.00    --   42.32  57.00  30.00   31
 17  ω     80.00 109.00   1.00    4.00    --   42.32  57.00 -90.00   29
 18  ω    -21.00  66.00   1.00    4.00    --   42.32 -77.00-180.00   87
 19  ω     87.00 116.00   1.00   15.00    --  111.00  53.00  91.65   29
 20  ω     84.00 118.00   1.00   15.00    --  111.00  63.00-161.56   34
 21  ω     85.00 113.00   1.00   15.00    --  111.00  60.00-171.14   28
 22  ω    129.00 158.00   1.00   15.00    --  111.00  60.00-132.43   29
 23  ω     34.00 107.00   1.00   15.00    --  111.00 -94.00  30.00   73
 24  ω     91.00 172.00   1.00   15.00    --  111.00  45.00 150.00   81
 25  ω     91.00 120.00   1.00   15.00    --  111.00  45.00 120.00   29
 26  ω     33.00 107.00   1.00   15.00    --  111.00 -94.00 150.00   74
 27  ω     32.00 105.00   1.00   15.00    --  111.00 -94.00 -30.00   73
 28  ω     44.00 130.00   1.00   15.00    --  111.00 -45.00 120.00   86
 29  ω     77.00 112.00   1.00   15.00    --  111.00-125.00-120.00   35
 30  ω     63.00 107.00   1.00   15.00    --  111.00 -94.00  90.00   44
 31  ω     89.00 168.00   1.00   15.00    --  111.00  45.00 -30.00   79
 32  ω     42.00 113.00   1.00   15.00    --  111.00-125.00 -60.00   71
 33  ω     85.00 116.00   1.00   15.00    --  111.00  60.00-132.43   31
 34  ω     85.00 114.00   1.00   15.00    --  111.00  61.00 -90.00   29
 35  ω     84.00 114.00   1.00   15.00    --  111.00  63.00 -80.15   30
 36  ω    131.00 168.00   1.00   15.00    --  111.00  56.00 130.38   37
 37  ω    138.00 167.00   1.00   15.00    --  111.00  70.00  10.66   29
 38  ω     85.00 118.00   1.00   15.00    --  111.00  61.00-120.00   33
 39  ω    136.00 167.00   1.00   15.00    --  111.00  61.00 -60.00   31
 40  ω     83.00 111.00   1.00   15.00    --  111.00  70.00  10.66   28
 41  ω     52.00  85.00   1.00   15.00    --  111.00 -61.00-120.00   33
 42  ω    105.00 136.00   1.00   15.00    --  111.00 -61.00-120.00   31
 43  ω     87.00 113.00   1.00   15.00    --  111.00  56.00 130.38   26
 44  ω     85.00 113.00   1.00   15.00    --  111.00  61.00  90.00   28
 45  ω     85.00 115.00   1.00   15.00    --  111.00  61.00 -60.00   30
 46  ω     86.00 115.00   1.00   15.00    --  111.00  61.00  30.00   29
 47  ω    153.00 178.00   1.00   15.00    --  111.00  69.00 -28.24   25
 48  ω     85.00 161.00   1.00   15.00    --  111.00  61.00   0.00   76
 49  ω     86.00 111.00   1.00   15.00    --  111.00  61.00  60.00   25
 50  ω     85.00 177.00   1.00   15.00    --  111.00  61.00-150.00   92
 51  ω     83.00 112.00   1.00   15.00    --  111.00  69.00 -28.24   29
 52  ω     41.00 116.00   1.00   15.00    --  111.00 -45.00   0.00   75
 53  ω     85.00 114.00   1.00   15.00    --  111.00  61.00 -30.00   29
 54  ω     89.00 175.00   1.00   15.00    --  111.00  45.00-180.00   86
 55  ω     85.00 114.00   1.00   15.00    --  111.00  61.00 150.00   29
 56  ω     91.00 178.00   1.00   15.00    --  111.00  35.00  96.50   87
 57  ω     91.00 176.00   1.00   15.00    --  111.00  45.00 -90.00   85
 58  ω     89.00 173.00   1.00   15.00    --  111.00  45.00  60.00   84
 59  ω     85.00 113.00   1.00   15.00    --  111.00  60.00 113.78   28
 60  ω    139.00 164.00   1.00   15.00    --  111.00  53.00  91.65   25
 61  ω     87.00 116.00   1.00   15.00    --  111.00  53.00-176.66   29
;
_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      -0.1573758000
_diffrn_orient_matrix_UB_12      -0.0092862000
_diffrn_orient_matrix_UB_13      -0.0487651000
_diffrn_orient_matrix_UB_21      0.0048150000
_diffrn_orient_matrix_UB_22      0.0534375000
_diffrn_orient_matrix_UB_23      -0.1265142000
_diffrn_orient_matrix_UB_31      0.0125382000
_diffrn_orient_matrix_UB_32      -0.1363690000
_diffrn_orient_matrix_UB_33      -0.0462103000
_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  0.0324
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18751
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.398
_diffrn_reflns_theta_min         4.532
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
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    1.308
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0383
_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)+(0.0539P)²+0.3739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2111
_reflns_number_total             2395
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02118h2.cif
_cod_data_source_block           syn-5
_cod_database_code               7710918
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C36 H20'
_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   0.983
_shelx_estimated_absorpt_t_min   0.849
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     43.55
_olex2_refinement_description
;
;
_olex2_date_sample_data_collection 2022-02-14
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.717
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.31258(11) 0.32971(11) 0.63595(11) 0.0215(2) Uani 1 1 d . . . . .
C2 C 0.42011(11) 0.38635(11) 0.59956(11) 0.0210(2) Uani 1 1 d . . . . .
C3 C 0.45141(11) 0.35370(11) 0.47935(11) 0.0212(2) Uani 1 1 d . . . . .
H3 H 0.4064(14) 0.2737(14) 0.4463(13) 0.020(3) Uiso 1 1 d . . . . .
C4 C 0.60528(11) 0.34298(11) 0.50412(11) 0.0219(2) Uani 1 1 d . . . . .
C5 C 0.66467(12) 0.24978(11) 0.44810(11) 0.0247(3) Uani 1 1 d . . . . .
H5 H 0.6052(15) 0.1867(15) 0.3920(14) 0.027(4) Uiso 1 1 d . . . . .
C6 C 0.80529(13) 0.25079(12) 0.46455(12) 0.0274(3) Uani 1 1 d . . . . .
H6 H 0.8445(16) 0.1872(16) 0.4199(15) 0.034(4) Uiso 1 1 d . . . . .
C7 C 0.88647(12) 0.34272(12) 0.53903(12) 0.0268(3) Uani 1 1 d . . . . .
H7 H 0.9857(15) 0.3439(14) 0.5533(14) 0.027(4) Uiso 1 1 d . . . . .
C8 C 0.82833(12) 0.43523(12) 0.59885(11) 0.0235(3) Uani 1 1 d . . . . .
C9 C 0.68563(11) 0.43671(11) 0.57915(11) 0.0218(2) Uani 1 1 d . . . . .
C10 C 0.61156(11) 0.54082(11) 0.62747(11) 0.0211(2) Uani 1 1 d . . . . .
H10 H 0.6769(14) 0.5860(14) 0.6955(14) 0.023(3) Uiso 1 1 d . . . . .
C11 C 0.49900(11) 0.48166(11) 0.67331(11) 0.0215(2) Uani 1 1 d . . . . .
C12 C 0.46890(12) 0.52329(11) 0.78033(11) 0.0231(3) Uani 1 1 d . . . . .
H12 H 0.5245(14) 0.5905(14) 0.8313(13) 0.022(3) Uiso 1 1 d . . . . .
C13 C 0.35985(12) 0.46968(12) 0.81448(11) 0.0248(3) Uani 1 1 d . . . . .
H13 H 0.3404(15) 0.4985(15) 0.8896(15) 0.032(4) Uiso 1 1 d . . . . .
C14 C 0.28273(12) 0.37277(12) 0.74367(11) 0.0238(3) Uani 1 1 d . . . . .
H14 H 0.2064(15) 0.3324(14) 0.7681(14) 0.028(4) Uiso 1 1 d . . . . .
C15 C 0.23233(11) 0.22837(11) 0.56422(11) 0.0227(3) Uani 1 1 d . . . . .
C16 C 0.16560(12) 0.14260(12) 0.50762(12) 0.0270(3) Uani 1 1 d . . . . .
H16 H 0.1101(17) 0.0758(17) 0.4619(16) 0.038(4) Uiso 1 1 d . . . . .
C17 C 0.91640(12) 0.52760(12) 0.67673(12) 0.0258(3) Uani 1 1 d . . . . .
C18 C 0.99488(14) 0.60127(14) 0.74033(13) 0.0328(3) Uani 1 1 d . . . . .
H18 H 1.0570(19) 0.6594(19) 0.7872(17) 0.049(5) 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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0165
-1 0 0 0.0165
0 1 -1 0.1385
0 -1 1 0.1385
0 -1 -1 0.0858
0 1 1 0.0858
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 C15 121.00(10) . . ?
C14 C1 C2 119.52(11) . . ?
C14 C1 C15 119.48(10) . . ?
C1 C2 C3 122.95(10) . . ?
C11 C2 C1 119.65(10) . . ?
C11 C2 C3 117.33(10) . . ?
C2 C3 H3 109.8(8) . . ?
C2 C3 C4 108.87(9) . . ?
C2 C3 C10 111.42(9) . 3_666 ?
C4 C3 H3 110.7(8) . . ?
C4 C3 C10 110.84(9) . 3_666 ?
C10 C3 H3 105.2(8) 3_666 . ?
C5 C4 C3 121.96(11) . . ?
C5 C4 C9 120.82(10) . . ?
C9 C4 C3 117.07(10) . . ?
C4 C5 H5 119.4(8) . . ?
C6 C5 C4 119.90(11) . . ?
C6 C5 H5 120.5(8) . . ?
C5 C6 H6 118.6(9) . . ?
C7 C6 C5 119.99(11) . . ?
C7 C6 H6 121.4(9) . . ?
C6 C7 H7 121.2(9) . . ?
C6 C7 C8 120.67(11) . . ?
C8 C7 H7 118.1(9) . . ?
C7 C8 C9 119.36(11) . . ?
C7 C8 C17 118.89(10) . . ?
C9 C8 C17 121.74(11) . . ?
C4 C9 C8 119.20(10) . . ?
C4 C9 C10 117.29(10) . . ?
C8 C9 C10 123.36(11) . . ?
C3 C10 H10 106.4(8) 3_666 . ?
C9 C10 C3 111.10(9) . 3_666 ?
C9 C10 H10 109.4(8) . . ?
C9 C10 C11 109.14(9) . . ?
C11 C10 C3 110.64(9) . 3_666 ?
C11 C10 H10 110.2(8) . . ?
C2 C11 C10 117.03(10) . . ?
C12 C11 C2 120.34(10) . . ?
C12 C11 C10 122.55(11) . . ?
C11 C12 H12 119.8(8) . . ?
C11 C12 C13 120.00(11) . . ?
C13 C12 H12 120.2(8) . . ?
C12 C13 H13 119.4(9) . . ?
C14 C13 C12 120.24(11) . . ?
C14 C13 H13 120.3(9) . . ?
C1 C14 H14 118.7(9) . . ?
C13 C14 C1 120.22(10) . . ?
C13 C14 H14 121.1(9) . . ?
C16 C15 C1 178.20(12) . . ?
C15 C16 H16 178.3(10) . . ?
C18 C17 C8 176.78(13) . . ?
C17 C18 H18 177.8(12) . . ?
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 C2 1.4049(15) . ?
C1 C14 1.4029(16) . ?
C1 C15 1.4392(17) . ?
C2 C3 1.5116(15) . ?
C2 C11 1.3969(17) . ?
C3 H3 0.977(14) . ?
C3 C4 1.5149(15) . ?
C3 C10 1.6234(16) 3_666 ?
C4 C5 1.3911(16) . ?
C4 C9 1.3974(17) . ?
C5 H5 0.992(15) . ?
C5 C6 1.3902(17) . ?
C6 H6 0.986(17) . ?
C6 C7 1.3850(18) . ?
C7 H7 0.977(15) . ?
C7 C8 1.4040(17) . ?
C8 C9 1.4057(16) . ?
C8 C17 1.4355(17) . ?
C9 C10 1.5134(15) . ?
C10 H10 0.980(15) . ?
C10 C11 1.5165(15) . ?
C11 C12 1.3920(16) . ?
C12 H12 0.980(15) . ?
C12 C13 1.3925(16) . ?
C13 H13 0.968(16) . ?
C13 C14 1.3880(17) . ?
C14 H14 0.990(15) . ?
C15 C16 1.1955(18) . ?
C16 H16 0.954(18) . ?
C17 C18 1.1916(19) . ?
C18 H18 0.927(19) . ?
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 -137.99(11) . . . . ?
C1 C2 C3 C10 99.47(12) . . . 3_666 ?
C1 C2 C11 C10 -178.76(10) . . . . ?
C1 C2 C11 C12 -1.96(17) . . . . ?
C2 C1 C14 C13 -0.69(17) . . . . ?
C2 C3 C4 C5 140.70(11) . . . . ?
C2 C3 C4 C9 -43.78(13) . . . . ?
C2 C11 C12 C13 0.13(18) . . . . ?
C3 C2 C11 C10 -1.72(15) . . . . ?
C3 C2 C11 C12 175.08(10) . . . . ?
C3 C4 C5 C6 174.06(11) . . . . ?
C3 C4 C9 C8 -176.27(10) . . . . ?
C3 C4 C9 C10 -0.64(15) . . . . ?
C3 C10 C11 C2 79.75(12) 3_666 . . . ?
C3 C10 C11 C12 -96.97(13) 3_666 . . . ?
C4 C5 C6 C7 1.54(18) . . . . ?
C4 C9 C10 C3 -78.19(12) . . . 3_666 ?
C4 C9 C10 C11 44.08(13) . . . . ?
C5 C4 C9 C8 -0.70(17) . . . . ?
C5 C4 C9 C10 174.93(10) . . . . ?
C5 C6 C7 C8 0.21(19) . . . . ?
C6 C7 C8 C9 -2.19(18) . . . . ?
C6 C7 C8 C17 179.06(11) . . . . ?
C7 C8 C9 C4 2.41(17) . . . . ?
C7 C8 C9 C10 -172.93(11) . . . . ?
C8 C9 C10 C3 97.24(12) . . . 3_666 ?
C8 C9 C10 C11 -140.49(11) . . . . ?
C9 C4 C5 C6 -1.29(18) . . . . ?
C9 C10 C11 C2 -42.79(13) . . . . ?
C9 C10 C11 C12 140.49(11) . . . . ?
C10 C3 C4 C5 -96.41(13) 3_666 . . . ?
C10 C3 C4 C9 79.11(12) 3_666 . . . ?
C10 C11 C12 C13 176.75(11) . . . . ?
C11 C2 C3 C4 45.08(13) . . . . ?
C11 C2 C3 C10 -77.46(12) . . . 3_666 ?
C11 C12 C13 C14 1.43(18) . . . . ?
C12 C13 C14 C1 -1.15(18) . . . . ?
C14 C1 C2 C3 -174.63(10) . . . . ?
C14 C1 C2 C11 2.23(17) . . . . ?
C15 C1 C2 C3 5.21(17) . . . . ?
C15 C1 C2 C11 -177.92(10) . . . . ?
C15 C1 C14 C13 179.46(11) . . . . ?
C17 C8 C9 C4 -178.88(11) . . . . ?
C17 C8 C9 C10 5.78(17) . . . . ?
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
1.0007 -0.0023 0.0008 -0.1575 0.0046 0.0128
-1.0007 0.0023 -0.0008 0.1575 -0.0046 -0.0128
0.0042 1.0045 -1.0035 0.0390 0.1807 -0.0906
-0.0042 -1.0045 1.0035 -0.0390 -0.1807 0.0906
0.0060 -1.0018 -1.0029 0.0573 0.0734 0.1830
-0.0060 1.0018 1.0029 -0.0573 -0.0734 -0.1830
