#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:25:17 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287339 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/74/7247474.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_7247474
loop_
_publ_author_name
'Poręba, Tomasz'
'Świątkowski, Marcin'
'Confalonieri, Giorgia'
_publ_section_title
;
 Melting pseudosymmetry and thermal expansion in 3-benzoylpropionic acid
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              5932
_journal_page_last               5941
_journal_paper_doi               10.1039/D3CE00940H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C10 H10 O3'
_chemical_formula_sum            'C10 H10 O3'
_chemical_formula_weight         178.18
_chemical_name_systematic        '3-benzoylpropionic acid'
_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   mixed
_audit_creation_date             2023-07-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-07-20 deposited with the CCDC.	2023-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.767(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.3811(3)
_cell_length_b                   5.21845(12)
_cell_length_c                   22.4123(5)
_cell_measurement_reflns_used    9078
_cell_measurement_temperature    210.00(10)
_cell_measurement_theta_max      79.4480
_cell_measurement_theta_min      3.9680
_cell_volume                     1782.43(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      210.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  27.00   0.50    0.50    --  -49.12  19.00 -60.00  106
  2  ω   -120.00 -41.00   0.50    0.50    --  -49.12-178.00 -90.00  158
  3  ω    -26.00  27.00   0.50    0.50    --  -49.12  19.00 -30.00  106
  4  ω    -26.00  27.00   0.50    0.50    --  -49.12  19.00   0.00  106
  5  ω    -23.00 121.00   0.50    0.50    --   49.12   0.00 -90.00  288
  6  ω     62.00 120.00   0.50    0.50    --   49.12 178.00 -30.00  116
  7  ω    -43.00 -13.00   0.50    2.50    --  -88.50  38.00 -60.00   60
  8  ω    -43.00 -13.00   0.50    2.50    --  -88.50  38.00 -30.00   60
  9  ω    -43.00 -13.00   0.50    2.50    --  -88.50  38.00   0.00   60
 10  ω    -43.00 -13.00   0.50    2.50    --  -88.50  38.00  30.00   60
 11  ω    -43.00 -13.00   0.50    2.50    --  -88.50  38.00 150.00   60
 12  ω   -160.00 -73.00   0.50    2.50    --  -88.50 -57.00-150.00  174
 13  ω     38.00  66.00   0.50    2.50    --  110.00 -57.00 -90.00   56
 14  ω     97.00 178.00   0.50    2.50    --  110.00  19.00 150.00  162
 15  ω     38.00  66.00   0.50    2.50    --  110.00 -57.00 -30.00   56
 16  ω     98.00 178.00   0.50    2.50    --  110.00  38.00  30.00  160
 17  ω     38.00  66.00   0.50    2.50    --  110.00 -57.00 150.00   56
 18  ω     38.00  66.00   0.50    2.50    --  110.00 -57.00 -60.00   56
 19  ω     45.00 105.00   0.50    2.50    --  110.00 -77.00  90.00  120
 20  ω     38.00  66.00   0.50    2.50    --  110.00 -57.00   0.00   56
 21  ω     97.00 178.00   0.50    2.50    --  110.00  19.00  90.00  162
 22  ω     38.00  66.00   0.50    2.50    --  110.00 -57.00 120.00   56
 23  ω   -114.00 -25.00   0.50    0.50    --  -49.12 -77.00 -30.00  178
 24  ω     26.00 114.00   0.50    0.50    --   49.12  77.00-120.00  176
 25  ω     26.00 114.00   0.50    0.50    --   49.12  77.00  60.00  176
 26  ω     62.00 120.00   0.50    0.50    --   49.12 178.00-150.00  116
 27  ω     37.00 125.00   0.50    0.50    --   49.12  19.00  30.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0725585000
_diffrn_orient_matrix_UB_12      0.1810280000
_diffrn_orient_matrix_UB_13      0.0159124000
_diffrn_orient_matrix_UB_21      -0.0516822000
_diffrn_orient_matrix_UB_22      -0.0423700000
_diffrn_orient_matrix_UB_23      -0.0630421000
_diffrn_orient_matrix_UB_31      -0.0478224000
_diffrn_orient_matrix_UB_32      -0.2292693000
_diffrn_orient_matrix_UB_33      0.0241729000
_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  0.0356
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18362
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.730
_diffrn_reflns_theta_min         3.981
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.68a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0429
_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)+(0.0578P)²+0.2771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3044
_reflns_number_total             3714
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00940h2.cif
_cod_data_source_block           tp_bacidup_02_210_00
_cod_depositor_comments
'Adding full bibliography for 7247467--7247477.cif.'
_cod_database_code               7247474
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C10 H10 O3'
_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   0.976
_shelx_estimated_absorpt_t_min   0.798
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1.a Idealised tetrahedral OH refined as rotating group:
 O2(H2), O2A(H2AA)
;
_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 1.919
_oxdiff_exptl_absorpt_empirical_full_min 0.501
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
O3 O 0.68302(6) 0.5209(2) 0.65730(5) 0.0608(3) Uani 1 1 d . . . . .
O1 O 0.60974(7) 0.5249(2) 0.51438(5) 0.0630(3) Uani 1 1 d . . . . .
O3A O 0.18131(6) 0.0138(2) 0.66094(5) 0.0637(3) Uani 1 1 d . . . . .
O2 O 0.52499(8) 0.2181(2) 0.54347(5) 0.0690(3) Uani 1 1 d . . . . .
H2 H 0.485992 0.308688 0.524917 0.092(7) Uiso 1 1 calc R . . . .
O1A O 0.10901(8) 0.0148(2) 0.51576(5) 0.0722(3) Uani 1 1 d . . . . .
O2A O 0.01097(9) 0.2807(2) 0.54591(6) 0.0713(3) Uani 1 1 d . . . . .
H2AA H -0.023330 0.187633 0.523813 0.169(14) Uiso 1 1 calc R . . . .
C5 C 0.82623(7) 0.6799(2) 0.65654(5) 0.0408(3) Uani 1 1 d . . . . .
C4 C 0.75084(8) 0.5084(2) 0.63549(5) 0.0429(3) Uani 1 1 d . . . . .
C5A C 0.32636(8) -0.1157(3) 0.65518(6) 0.0450(3) Uani 1 1 d . . . . .
C4A C 0.24703(8) 0.0450(3) 0.63742(6) 0.0464(3) Uani 1 1 d . . . . .
C6 C 0.90395(8) 0.6750(3) 0.63101(6) 0.0482(3) Uani 1 1 d . . . . .
C1 C 0.60113(9) 0.3209(3) 0.54036(6) 0.0523(3) Uani 1 1 d . . . . .
C10 C 0.81830(9) 0.8536(3) 0.70263(6) 0.0511(3) Uani 1 1 d . . . . .
C3 C 0.75975(10) 0.3201(3) 0.58556(7) 0.0531(3) Uani 1 1 d . . . . .
C10A C 0.39882(9) -0.1087(3) 0.62430(7) 0.0545(4) Uani 1 1 d . . . . .
C7 C 0.97136(9) 0.8425(3) 0.65077(7) 0.0573(4) Uani 1 1 d . . . . .
C1A C 0.09159(11) 0.2076(3) 0.54332(6) 0.0584(4) Uani 1 1 d . . . . .
C6A C 0.32692(10) -0.2831(3) 0.70349(7) 0.0591(4) Uani 1 1 d . . . . .
C8 C 0.96211(10) 1.0170(3) 0.69562(8) 0.0621(4) Uani 1 1 d . . . . .
C3A C 0.24895(11) 0.2473(3) 0.58960(8) 0.0598(4) Uani 1 1 d . . . . .
C9 C 0.88571(10) 1.0223(3) 0.72180(7) 0.0611(4) Uani 1 1 d . . . . .
C2 C 0.67679(11) 0.1641(3) 0.56937(8) 0.0626(4) Uani 1 1 d . . . . .
C9A C 0.46955(10) -0.2683(3) 0.64060(8) 0.0655(4) Uani 1 1 d . . . . .
C8A C 0.46871(11) -0.4369(4) 0.68764(9) 0.0715(5) Uani 1 1 d . . . . .
C2A C 0.16080(13) 0.3794(3) 0.57487(8) 0.0683(5) Uani 1 1 d . . . . .
C7A C 0.39756(11) -0.4442(4) 0.71953(9) 0.0723(5) Uani 1 1 d . . . . .
H6 H 0.9070(10) 0.555(3) 0.5997(7) 0.058(4) Uiso 1 1 d . . . . .
H10 H 0.7648(10) 0.851(3) 0.7209(7) 0.064(4) Uiso 1 1 d . . . . .
H3A H 0.8112(11) 0.205(3) 0.5985(7) 0.065(5) Uiso 1 1 d . . . . .
H3B H 0.7748(10) 0.421(3) 0.5506(8) 0.066(5) Uiso 1 1 d . . . . .
H9A H 0.5216(12) -0.259(4) 0.6194(8) 0.081(5) Uiso 1 1 d . . . . .
H3AA H 0.2647(11) 0.161(4) 0.5542(8) 0.075(5) Uiso 1 1 d . . . . .
H6A H 0.2793(11) -0.280(3) 0.7256(7) 0.064(4) Uiso 1 1 d . . . . .
H3AB H 0.2956(12) 0.370(4) 0.6034(8) 0.086(6) Uiso 1 1 d . . . . .
H10A H 0.3981(11) 0.006(3) 0.5921(8) 0.068(5) Uiso 1 1 d . . . . .
H7 H 1.0252(11) 0.833(3) 0.6325(7) 0.069(5) Uiso 1 1 d . . . . .
H2A H 0.6572(12) 0.080(4) 0.6060(9) 0.079(5) Uiso 1 1 d . . . . .
H8A H 0.5168(13) -0.547(4) 0.6983(9) 0.089(6) Uiso 1 1 d . . . . .
H9 H 0.8785(12) 1.130(4) 0.7524(9) 0.091(6) Uiso 1 1 d . . . . .
H2B H 0.6837(13) 0.026(4) 0.5422(9) 0.089(6) Uiso 1 1 d . . . . .
H2AB H 0.1643(12) 0.528(4) 0.5479(9) 0.086(6) Uiso 1 1 d . . . . .
H2AC H 0.1397(11) 0.444(3) 0.6106(8) 0.071(5) Uiso 1 1 d . . . . .
H7A H 0.3948(13) -0.553(4) 0.7513(9) 0.087(6) Uiso 1 1 d . . . . .
H8 H 1.0107(13) 1.137(4) 0.7088(8) 0.085(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'
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 3 -5 0.1661
0 -3 4 0.1014
-10 0 4 0.1463
10 0 -4 0.1294
0 0 14 0.0295
0 0 -14 0.0010
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
C1 O2 H2 109.5 . . ?
C1A O2A H2AA 109.5 . . ?
C6 C5 C4 122.23(12) . . ?
C10 C5 C4 118.91(11) . . ?
C10 C5 C6 118.85(12) . . ?
O3 C4 C5 121.02(11) . . ?
O3 C4 C3 120.23(12) . . ?
C5 C4 C3 118.74(11) . . ?
C10A C5A C4A 122.36(12) . . ?
C10A C5A C6A 118.90(13) . . ?
C6A C5A C4A 118.72(11) . . ?
O3A C4A C5A 120.60(12) . . ?
O3A C4A C3A 120.04(13) . . ?
C5A C4A C3A 119.35(11) . . ?
C5 C6 H6 116.6(10) . . ?
C7 C6 C5 120.33(13) . . ?
C7 C6 H6 123.1(10) . . ?
O1 C1 O2 122.64(14) . . ?
O1 C1 C2 123.49(13) . . ?
O2 C1 C2 113.85(13) . . ?
C5 C10 H10 118.0(10) . . ?
C9 C10 C5 120.50(13) . . ?
C9 C10 H10 121.5(10) . . ?
C4 C3 C2 111.66(12) . . ?
C4 C3 H3A 108.7(9) . . ?
C4 C3 H3B 107.0(10) . . ?
C2 C3 H3A 110.7(10) . . ?
C2 C3 H3B 111.9(9) . . ?
H3A C3 H3B 106.5(13) . . ?
C5A C10A H10A 118.2(10) . . ?
C9A C10A C5A 120.61(15) . . ?
C9A C10A H10A 121.2(10) . . ?
C6 C7 H7 118.5(10) . . ?
C8 C7 C6 120.30(13) . . ?
C8 C7 H7 121.2(10) . . ?
O1A C1A O2A 122.29(17) . . ?
O1A C1A C2A 122.63(15) . . ?
O2A C1A C2A 115.05(14) . . ?
C5A C6A H6A 118.5(10) . . ?
C7A C6A C5A 120.43(15) . . ?
C7A C6A H6A 121.0(10) . . ?
C7 C8 C9 120.01(14) . . ?
C7 C8 H8 119.2(11) . . ?
C9 C8 H8 120.8(11) . . ?
C4A C3A C2A 111.73(13) . . ?
C4A C3A H3AA 106.7(11) . . ?
C4A C3A H3AB 108.5(11) . . ?
C2A C3A H3AA 110.3(10) . . ?
C2A C3A H3AB 111.4(11) . . ?
H3AA C3A H3AB 107.9(14) . . ?
C10 C9 H9 117.8(13) . . ?
C8 C9 C10 119.99(15) . . ?
C8 C9 H9 122.2(13) . . ?
C1 C2 C3 112.98(13) . . ?
C1 C2 H2A 106.9(11) . . ?
C1 C2 H2B 106.4(12) . . ?
C3 C2 H2A 111.9(11) . . ?
C3 C2 H2B 113.2(12) . . ?
H2A C2 H2B 104.9(16) . . ?
C10A C9A H9A 120.4(11) . . ?
C8A C9A C10A 120.04(15) . . ?
C8A C9A H9A 119.5(11) . . ?
C9A C8A C7A 120.19(16) . . ?
C9A C8A H8A 119.8(12) . . ?
C7A C8A H8A 120.0(12) . . ?
C1A C2A C3A 112.88(14) . . ?
C1A C2A H2AB 106.0(11) . . ?
C1A C2A H2AC 107.8(11) . . ?
C3A C2A H2AB 111.7(11) . . ?
C3A C2A H2AC 111.6(10) . . ?
H2AB C2A H2AC 106.5(15) . . ?
C6A C7A C8A 119.80(18) . . ?
C6A C7A H7A 117.5(13) . . ?
C8A C7A H7A 122.7(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
O3 C4 1.2121(15) . ?
O1 C1 1.2288(17) . ?
O3A C4A 1.2125(15) . ?
O2 H2 0.8300 . ?
O2 C1 1.2987(17) . ?
O1A C1A 1.2291(17) . ?
O2A H2AA 0.8300 . ?
O2A C1A 1.3061(18) . ?
C5 C4 1.4900(18) . ?
C5 C6 1.3934(17) . ?
C5 C10 1.3924(18) . ?
C4 C3 1.5094(18) . ?
C5A C4A 1.4899(19) . ?
C5A C10A 1.3896(17) . ?
C5A C6A 1.390(2) . ?
C4A C3A 1.5075(19) . ?
C6 C7 1.382(2) . ?
C6 H6 0.948(16) . ?
C1 C2 1.497(2) . ?
C10 C9 1.383(2) . ?
C10 H10 0.967(16) . ?
C3 C2 1.516(2) . ?
C3 H3A 1.004(17) . ?
C3 H3B 0.997(17) . ?
C10A C9A 1.379(2) . ?
C10A H10A 0.937(17) . ?
C7 C8 1.378(2) . ?
C7 H7 0.974(17) . ?
C1A C2A 1.495(3) . ?
C6A C7A 1.382(2) . ?
C6A H6A 0.938(16) . ?
C8 C9 1.383(2) . ?
C8 H8 0.99(2) . ?
C3A C2A 1.517(2) . ?
C3A H3AA 0.971(18) . ?
C3A H3AB 0.98(2) . ?
C9 H9 0.90(2) . ?
C2 H2A 1.012(19) . ?
C2 H2B 0.96(2) . ?
C9A C8A 1.375(3) . ?
C9A H9A 0.986(18) . ?
C8A C7A 1.386(3) . ?
C8A H8A 0.94(2) . ?
C2A H2AB 0.99(2) . ?
C2A H2AC 0.966(18) . ?
C7A H7A 0.92(2) . ?
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
O3 C4 C3 C2 -0.2(2) . . . . ?
O1 C1 C2 C3 22.7(2) . . . . ?
O3A C4A C3A C2A -3.4(2) . . . . ?
O2 C1 C2 C3 -159.25(13) . . . . ?
O1A C1A C2A C3A -21.6(2) . . . . ?
O2A C1A C2A C3A 160.01(14) . . . . ?
C5 C4 C3 C2 -179.27(12) . . . . ?
C5 C6 C7 C8 -0.5(2) . . . . ?
C5 C10 C9 C8 -0.8(2) . . . . ?
C4 C5 C6 C7 178.18(12) . . . . ?
C4 C5 C10 C9 -177.61(13) . . . . ?
C4 C3 C2 C1 67.97(18) . . . . ?
C5A C4A C3A C2A 176.43(13) . . . . ?
C5A C10A C9A C8A 0.2(2) . . . . ?
C5A C6A C7A C8A 0.7(3) . . . . ?
C4A C5A C10A C9A -177.29(13) . . . . ?
C4A C5A C6A C7A 176.91(15) . . . . ?
C4A C3A C2A C1A -68.84(18) . . . . ?
C6 C5 C4 O3 -177.97(12) . . . . ?
C6 C5 C4 C3 1.10(18) . . . . ?
C6 C5 C10 C9 1.4(2) . . . . ?
C6 C7 C8 C9 1.1(2) . . . . ?
C10 C5 C4 O3 0.99(19) . . . . ?
C10 C5 C4 C3 -179.93(12) . . . . ?
C10 C5 C6 C7 -0.79(19) . . . . ?
C10A C5A C4A O3A 171.71(13) . . . . ?
C10A C5A C4A C3A -8.1(2) . . . . ?
C10A C5A C6A C7A -1.5(2) . . . . ?
C10A C9A C8A C7A -1.1(3) . . . . ?
C7 C8 C9 C10 -0.5(2) . . . . ?
C6A C5A C4A O3A -6.7(2) . . . . ?
C6A C5A C4A C3A 173.50(13) . . . . ?
C6A C5A C10A C9A 1.1(2) . . . . ?
C9A C8A C7A C6A 0.7(3) . . . . ?
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
0.0826 3.2143 -4.5743 0.5031 0.1479 -0.8515
0.1576 -3.2182 4.4734 -0.5228 -0.1538 0.8384
-9.8395 -0.0039 4.3648 0.7827 0.2335 0.5770
9.8423 -0.0137 -4.3411 -0.7857 -0.2344 -0.5725
-0.3147 0.0810 14.4665 0.2677 -0.8992 0.3462
0.3147 -0.0810 -14.4665 -0.2677 0.8992 -0.3462
