#------------------------------------------------------------------------------
#$Date: 2023-12-01 10:31:03 +0200 (Fri, 01 Dec 2023) $
#$Revision: 287927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/75/1567515.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_1567515
loop_
_publ_author_name
'Kurosawa, Miki B.'
'Kato, Kenta'
'Muto, Kei'
'Yamaguchi, Junichiro'
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_publ_section_title
;
 Unified Synthesis of Multiply Arylated Alkanes by Catalytic Deoxygenative
 Transformation of Diarylketones
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC03720C
_journal_year                    2022
_chemical_formula_moiety         'C27 H20 O'
_chemical_formula_sum            'C27 H20 O'
_chemical_formula_weight         360.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-20 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.0850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.33910(10)
_cell_length_b                   10.8689(2)
_cell_length_c                   11.7668(2)
_cell_measurement_reflns_used    7392
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8910
_cell_measurement_theta_min      3.7820
_cell_volume                     933.33(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (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      100.00(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 0.945
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  69.00   0.50    0.05    --   43.05  57.00 150.00   96
  2  ω     61.00  86.00   0.50    0.05    --   43.05  34.00  94.00   50
  3  ω     96.00 121.00   0.50    0.17    --  108.01  34.00  94.00   50
  4  ω    132.00 159.00   0.50    0.17    --  108.01  34.00  94.00   54
  5  ω     44.00  97.00   0.50    0.17    --  108.01 -77.00 -60.00  106
  6  ω     43.00  68.00   0.50    0.17    --  108.01 -61.00 120.00   50
  7  ω     42.00  67.00   0.50    0.17    --  108.01 -61.00  60.00   50
  8  ω     34.00  61.00   0.50    0.17    --  108.01 -61.00  30.00   54
  9  ω     36.00  66.00   0.50    0.17    --  108.01 -61.00   0.00   60
 10  ω     35.00  60.00   0.50    0.17    --  108.01 -61.00-180.00   50
 11  ω    -36.00  32.00   0.50    0.05    --   43.05 -19.00-180.00  136
 12  ω    -17.00  16.00   0.50    0.05    --   43.05 -34.00 -63.00   66
 13  ω     35.00  61.00   0.50    0.05    --   43.05-125.00-180.00   52
 14  ω     38.00  64.00   0.50    0.17    --  108.01-125.00-180.00   52
 15  ω     80.00 108.00   0.50    0.17    --  108.01-125.00-180.00   56
 16  ω    -50.00 -21.00   0.50    0.17    --  -96.00  45.00-180.00   58
 17  ω    -70.00 -22.00   0.50    0.17    --  -96.00  61.00-150.00   96
 18  ω    -51.00 -21.00   0.50    0.17    --  -96.00  45.00-150.00   60
 19  ω    -47.00 -21.00   0.50    0.17    --  -96.00  45.00-120.00   52
 20  ω     -5.00  34.00   0.50    0.05    --  -43.05  34.00  94.00   78
 21  ω    -42.00  -9.00   0.50    0.05    --  -43.05  34.00  94.00   66
 22  ω    -65.00 -22.00   0.50    0.17    --  -96.00  61.00 -90.00   86
 23  ω    -52.00 -27.00   0.50    0.17    --  -96.00  45.00 -90.00   50
 24  ω   -173.00-120.00   0.50    0.17    --  -96.00 -34.00 -63.00  106
 25  ω   -169.00 -67.00   0.50    0.17    --  -96.00 -77.00-120.00  204
 26  ω    -92.00 -67.00   0.50    0.17    --  -96.00 -77.00-180.00   50
 27  ω    -73.00 -19.00   0.50    0.05    --  -43.05 -77.00-150.00  108
 28  ω    -93.00 -67.00   0.50    0.17    --  -96.00 -76.00-110.84   52
 29  ω   -112.00 -69.00   0.50    0.17    --  -96.00 -75.00-149.35   86
 30  ω   -161.00-135.00   0.50    0.17    --  -96.00 -75.00-149.35   52
 31  ω   -166.00-141.00   0.50    0.17    --  -96.00 -77.00 -90.00   50
 32  ω   -139.00 -68.00   0.50    0.17    --  -96.00 -77.00 -90.00  142
 33  ω    -96.00 -70.00   0.50    0.17    --  -96.00 -69.00-149.48   52
 34  ω    -95.00 -70.00   0.50    0.17    --  -96.00 -72.00-136.72   50
 35  ω   -140.00 -73.00   0.50    0.17    --  -96.00 -61.00-120.00  134
 36  ω    -93.00 -68.00   0.50    0.17    --  -96.00 -77.00 150.00   50
 37  ω    -95.00 -70.00   0.50    0.17    --  -96.00 -69.00 178.04   50
 38  ω   -105.00 -72.00   0.50    0.17    --  -96.00 -64.00 150.92   66
 39  ω   -169.00 -74.00   0.50    0.17    --  -96.00 -61.00 150.00  190
 40  ω   -127.00-102.00   0.50    0.17    --  -96.00 -61.00 -90.00   50
 41  ω    -97.00 -72.00   0.50    0.17    --  -96.00 -61.00-157.06   50
 42  ω    -97.00 -72.00   0.50    0.17    --  -96.00 -61.00-180.00   50
 43  ω   -147.00-107.00   0.50    0.17    --  -96.00 -61.00-180.00   80
 44  ω   -145.00-120.00   0.50    0.17    --  -96.00 -61.00-157.06   50
 45  ω   -117.00 -20.00   0.50    0.05    --  -43.05 -34.00 -63.00  194
 46  ω   -114.00 -74.00   0.50    0.17    --  -96.00 -34.00 -63.00   80
 47  ω   -149.00 -75.00   0.50    0.17    --  -96.00 -45.00 150.00  148
;
_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      -0.0075847000
_diffrn_orient_matrix_UB_12      -0.0593470000
_diffrn_orient_matrix_UB_13      -0.1192477000
_diffrn_orient_matrix_UB_21      -0.2086472000
_diffrn_orient_matrix_UB_22      -0.0166725000
_diffrn_orient_matrix_UB_23      -0.0015810000
_diffrn_orient_matrix_UB_31      -0.0308952000
_diffrn_orient_matrix_UB_32      0.1276980000
_diffrn_orient_matrix_UB_33      -0.0557462000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11335
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.083
_diffrn_reflns_theta_min         3.778
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (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_density_diffrn    1.283
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 1483 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.12(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3526
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0315
_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)+(0.0357P)²+0.1139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0773
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.881
_reflns_number_gt                3382
_reflns_number_total             3526
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03720c2.cif
_cod_data_source_block           18
_cod_database_code               1567515
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C27H20O
_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   0.971
_shelx_estimated_absorpt_t_min   0.853
_diffrn_oxdiff_digest_frames
;
019297801f8be3fbb4ae3f79c9e5cab41903672ae5e
;
_diffrn_oxdiff_digest_hkl
;
016fc47879ed0db1f98fffd81eb1f3db6bb4cf
;
_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:
 C13(H13), C7(H7), C9(H9), C26(H26), C3(H3), C5(H5), C16(H16), C10(H10),
 C19(H19), C4(H4), C21(H21), C6(H6), C18(H18), C25(H25), C17(H17), C11(H11),
 C15(H15), C24(H24), C12(H12), C23(H23)
;
_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 1.722
_oxdiff_exptl_absorpt_empirical_full_min 0.729
loop_
_space_group_symop_operation_xyz
'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
O1 O 0.43669(17) 0.59116(13) 0.66539(11) 0.0195(3) Uani 1 1 d . . . . .
C27 C 0.5232(3) 0.57810(19) 0.56802(16) 0.0192(4) Uani 1 1 d . . . . .
C20 C 0.2941(2) 0.50659(18) 0.65620(16) 0.0186(4) Uani 1 1 d . . . . .
C8 C 0.3429(2) 0.48400(18) 0.86421(16) 0.0193(4) Uani 1 1 d . . . . .
C13 C 0.3435(3) 0.55240(19) 0.96391(17) 0.0223(4) Uani 1 1 d . . . . .
H13 H 0.249658 0.611304 0.970782 0.027 Uiso 1 1 calc R . . . .
C7 C 0.0937(3) 0.28117(19) 0.82380(17) 0.0223(4) Uani 1 1 d . . . . .
H7 H 0.189983 0.282714 0.884479 0.027 Uiso 1 1 calc R . . . .
C9 C 0.4844(3) 0.39926(19) 0.85578(17) 0.0212(4) Uani 1 1 d . . . . .
H9 H 0.487581 0.353018 0.787505 0.025 Uiso 1 1 calc R . . . .
C22 C 0.4370(3) 0.48730(19) 0.49803(17) 0.0213(4) Uani 1 1 d . . . . .
C2 C 0.0699(2) 0.38076(18) 0.74985(16) 0.0195(4) Uani 1 1 d . . . . .
C1 C 0.1923(2) 0.49726(18) 0.76187(16) 0.0186(4) Uani 1 1 d . . . . .
C26 C 0.6745(3) 0.6437(2) 0.54333(17) 0.0227(4) Uani 1 1 d . . . . .
H26 H 0.729370 0.704909 0.593475 0.027 Uiso 1 1 calc R . . . .
C3 C -0.0752(3) 0.3771(2) 0.66236(17) 0.0224(4) Uani 1 1 d . . . . .
H3 H -0.095611 0.445129 0.611963 0.027 Uiso 1 1 calc R . . . .
C14 C 0.0702(3) 0.61025(19) 0.77629(16) 0.0201(4) Uani 1 1 d . . . . .
C5 C -0.1626(3) 0.1758(2) 0.72239(19) 0.0267(5) Uani 1 1 d . . . . .
H5 H -0.240462 0.105937 0.712789 0.032 Uiso 1 1 calc R . . . .
C16 C -0.1819(3) 0.7008(2) 0.86590(17) 0.0256(4) Uani 1 1 d . . . . .
H16 H -0.278009 0.691850 0.913387 0.031 Uiso 1 1 calc R . . . .
C10 C 0.6203(3) 0.3818(2) 0.94599(17) 0.0245(4) Uani 1 1 d . . . . .
H10 H 0.714731 0.323315 0.939317 0.029 Uiso 1 1 calc R . . . .
C19 C 0.0976(3) 0.72387(19) 0.72506(17) 0.0221(4) Uani 1 1 d . . . . .
H19 H 0.192274 0.732919 0.676505 0.027 Uiso 1 1 calc R . . . .
C4 C -0.1896(3) 0.2750(2) 0.64838(19) 0.0257(4) Uani 1 1 d . . . . .
H4 H -0.286402 0.273162 0.588034 0.031 Uiso 1 1 calc R . . . .
C21 C 0.2881(3) 0.44323(19) 0.55744(17) 0.0213(4) Uani 1 1 d . . . . .
H21 H 0.202086 0.381266 0.531871 0.026 Uiso 1 1 calc R . . . .
C6 C -0.0211(3) 0.17910(19) 0.81057(18) 0.0246(4) Uani 1 1 d . . . . .
H6 H -0.002722 0.111689 0.861892 0.029 Uiso 1 1 calc R . . . .
C18 C -0.0136(3) 0.8241(2) 0.74506(19) 0.0265(4) Uani 1 1 d . . . . .
H18 H 0.005485 0.900672 0.709332 0.032 Uiso 1 1 calc R . . . .
C25 C 0.7425(3) 0.6150(2) 0.44055(18) 0.0256(4) Uani 1 1 d . . . . .
H25 H 0.845879 0.658203 0.418969 0.031 Uiso 1 1 calc R . . . .
C17 C -0.1514(3) 0.8134(2) 0.81617(18) 0.0260(4) Uani 1 1 d . . . . .
H17 H -0.224297 0.882681 0.830748 0.031 Uiso 1 1 calc R . . . .
C11 C 0.6184(3) 0.4495(2) 1.04547(18) 0.0264(4) Uani 1 1 d . . . . .
H11 H 0.710641 0.437241 1.107388 0.032 Uiso 1 1 calc R . . . .
C15 C -0.0716(3) 0.6009(2) 0.84608(17) 0.0242(4) Uani 1 1 d . . . . .
H15 H -0.093120 0.524223 0.880963 0.029 Uiso 1 1 calc R . . . .
C24 C 0.6611(3) 0.5235(2) 0.36841(17) 0.0254(4) Uani 1 1 d . . . . .
H24 H 0.710797 0.505873 0.298875 0.030 Uiso 1 1 calc R . . . .
C12 C 0.4806(3) 0.5354(2) 1.05409(17) 0.0262(4) Uani 1 1 d . . . . .
H12 H 0.479657 0.582968 1.121779 0.031 Uiso 1 1 calc R . . . .
C23 C 0.5098(3) 0.4580(2) 0.39587(17) 0.0247(4) Uani 1 1 d . . . . .
H23 H 0.457022 0.394991 0.346955 0.030 Uiso 1 1 calc R . . . .
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
0 7 -2 0.0378
0 2 7 0.0225
0 -6 3 0.0449
0 -2 -7 0.0246
0 6 -3 0.0374
5 1 -1 0.1141
0 -6 3 0.0397
-5 -1 1 0.1664
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
C27 O1 C20 106.12(14) . . ?
O1 C27 C22 110.16(17) . . ?
O1 C27 C26 125.22(18) . . ?
C26 C27 C22 124.62(18) . . ?
O1 C20 C1 114.33(15) . . ?
C21 C20 O1 111.14(16) . . ?
C21 C20 C1 134.23(18) . . ?
C13 C8 C9 118.44(18) . . ?
C13 C8 C1 122.97(17) . . ?
C9 C8 C1 118.59(17) . . ?
C8 C13 C12 120.63(19) . . ?
C2 C7 C6 121.12(18) . . ?
C10 C9 C8 120.88(18) . . ?
C27 C22 C21 105.61(17) . . ?
C27 C22 C23 118.47(18) . . ?
C23 C22 C21 135.88(19) . . ?
C7 C2 C1 123.12(17) . . ?
C7 C2 C3 118.27(18) . . ?
C3 C2 C1 118.58(18) . . ?
C20 C1 C8 105.66(14) . . ?
C20 C1 C2 108.06(15) . . ?
C20 C1 C14 112.26(16) . . ?
C2 C1 C8 110.67(16) . . ?
C14 C1 C8 111.30(15) . . ?
C14 C1 C2 108.83(14) . . ?
C27 C26 C25 116.01(19) . . ?
C4 C3 C2 120.80(19) . . ?
C19 C14 C1 123.01(17) . . ?
C15 C14 C1 119.06(18) . . ?
C15 C14 C19 117.91(19) . . ?
C4 C5 C6 119.68(19) . . ?
C17 C16 C15 119.75(19) . . ?
C11 C10 C9 120.17(19) . . ?
C18 C19 C14 120.18(19) . . ?
C5 C4 C3 120.10(19) . . ?
C20 C21 C22 106.97(18) . . ?
C5 C6 C7 120.01(19) . . ?
C17 C18 C19 121.0(2) . . ?
C26 C25 C24 121.17(19) . . ?
C18 C17 C16 119.39(19) . . ?
C10 C11 C12 119.49(19) . . ?
C16 C15 C14 121.8(2) . . ?
C23 C24 C25 121.65(19) . . ?
C11 C12 C13 120.4(2) . . ?
C24 C23 C22 118.06(19) . . ?
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 C27 1.375(2) . ?
O1 C20 1.389(2) . ?
C27 C22 1.394(3) . ?
C27 C26 1.376(3) . ?
C20 C1 1.520(3) . ?
C20 C21 1.348(3) . ?
C8 C13 1.389(3) . ?
C8 C9 1.399(3) . ?
C8 C1 1.552(3) . ?
C13 C12 1.395(3) . ?
C7 C2 1.388(3) . ?
C7 C6 1.392(3) . ?
C9 C10 1.391(3) . ?
C22 C21 1.440(3) . ?
C22 C23 1.403(3) . ?
C2 C1 1.550(3) . ?
C2 C3 1.401(3) . ?
C1 C14 1.540(3) . ?
C26 C25 1.392(3) . ?
C3 C4 1.391(3) . ?
C14 C19 1.398(3) . ?
C14 C15 1.396(3) . ?
C5 C4 1.387(3) . ?
C5 C6 1.388(3) . ?
C16 C17 1.386(3) . ?
C16 C15 1.388(3) . ?
C10 C11 1.384(3) . ?
C19 C18 1.396(3) . ?
C18 C17 1.384(3) . ?
C25 C24 1.399(3) . ?
C11 C12 1.388(3) . ?
C24 C23 1.386(3) . ?
#BEGIN Loops that were not found in dictionaries:
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
-0.4427 6.7459 -2.0165 -0.1565 -0.0169 0.9875
0.1333 2.4158 7.1129 -0.9926 -0.0793 -0.0921
0.4576 -6.4955 2.7822 0.0502 0.0084 -0.9987
-0.1644 -1.9514 -7.2686 0.9838 0.0783 0.1611
-0.4405 6.3401 -3.1702 0.0051 -0.0088 0.9999
4.7438 0.5350 -1.2391 0.0800 -0.9968 -0.0092
-0.2348 -6.3520 3.3136 -0.0164 0.1497 -0.9886
-4.7438 -0.5350 1.2391 -0.0800 0.9968 0.0092
#END Loops that were not found in dictionaries
