#------------------------------------------------------------------------------
#$Date: 2025-11-27 00:50:05 +0100 (Thu 27 de Nov de 2025) $
#$Revision: 303448 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/13/7251327.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_7251327
loop_
_publ_author_name
'Bear, Joseph C.'
'Cockcroft, Jeremy Karl'
'Rosu-Finsen, Alexander'
'Williams, Jeffrey Huw'
_publ_section_title
;
 Exploring non-covalent interactions in binary aromatic complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00989H
_journal_year                    2025
_chemical_formula_moiety         'C6 Cl F5, C8 H10'
_chemical_formula_sum            'C14 H10 Cl F5'
_chemical_formula_weight         308.67
_chemical_name_systematic        p-xylene:chloropentafluorobenzene
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-28 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                109.801(5)
_cell_angle_beta                 99.549(5)
_cell_angle_gamma                95.567(5)
_cell_formula_units_Z            1
_cell_length_a                   6.2099(4)
_cell_length_b                   7.4687(4)
_cell_length_c                   7.9874(4)
_cell_measurement_reflns_used    2961
_cell_measurement_temperature    200
_cell_measurement_theta_max      72.2830
_cell_measurement_theta_min      5.9600
_cell_volume                     339.00(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  76.00   0.50    3.00    --   49.93-131.00  83.00   76
  2  ω     61.00  88.00   0.50    3.00    --   49.93-139.00 -90.00   54
  3  ω    107.00 132.00   0.50   12.00    --  102.88 131.00 155.00   50
  4  ω    112.00 138.00   0.50   12.00    --  102.88 139.00 -30.00   52
  5  ω     65.00  90.00   0.50   12.00    --  102.88-139.00 -90.00   50
  6  ω     86.00 114.00   0.50   12.00    --  102.88-131.00  83.00   56
  7  ω    -57.00 -30.00   0.50    3.00    --   14.00 160.00-103.18   54
  8  ω    -56.00 -31.00   0.50    3.00    --   14.00 158.00 106.74   50
  9  ω    -53.00 -28.00   0.50    3.00    --   14.00 153.00  -1.08   50
 10  ω      8.00  40.00   0.50    3.00    --   30.00  82.00  24.17   64
 11  ω      1.00  26.00   0.50    3.00    --   30.00  93.00 144.12   50
 12  ω     38.00  79.00   0.50    3.00    --   49.93 -99.00-120.00   82
 13  ω      8.00  52.00   0.50    3.00    --   49.93 -77.00  30.00   88
 14  ω     31.00  56.00   0.50    3.00    --   49.93  77.00 120.00   50
 15  ω     -6.00  45.00   0.50    3.00    --   49.93 -77.00 -90.00  102
 16  ω     39.00  68.00   0.50    3.00    --   49.93  19.00-180.00   58
 17  ω     30.00  56.00   0.50    3.00    --   49.93  77.00-120.00   52
 18  ω     30.00  71.00   0.50    3.00    --   49.93  77.00 -90.00   82
 19  ω     30.00  56.00   0.50    3.00    --   49.93  77.00  90.00   52
 20  ω     36.00  79.00   0.50    3.00    --   54.00  77.00-179.95   86
 21  ω     90.00 117.00   0.50    3.00    --   54.00  77.00-179.95   54
 22  ω     37.00  64.00   0.50    3.00    --   54.00  76.00  18.96   54
 23  ω     92.00 117.00   0.50    3.00    --   54.00  76.00  18.96   50
 24  ω     37.00  72.00   0.50    3.00    --   54.00  72.00 158.42   70
 25  ω     38.00  64.00   0.50    3.00    --   54.00  73.00 -26.94   52
 26  ω     43.00  88.00   0.50    3.00    --   58.00  71.00  89.63   90
 27  ω     88.00 125.00   0.50    3.00    --   58.00  52.00-127.77   74
 28  ω     48.00  73.00   0.50    3.00    --   58.00  52.00-127.77   50
 29  ω     41.00  74.00   0.50    3.00    --   58.00  73.00  43.65   66
 30  ω     47.00  86.00   0.50    3.00    --   62.00  69.00  -8.71   78
 31  ω     47.00 116.00   0.50    3.00    --   62.00  66.00 -61.01  138
 32  ω     49.00  75.00   0.50    3.00    --   66.00  74.00-110.66   52
 33  ω     96.00 129.00   0.50    3.00    --   66.00  74.00-110.66   66
 34  ω     54.00  88.00   0.50    3.00    --   70.00  72.00 132.92   68
 35  ω     95.00 132.00   0.50    3.00    --   70.00  72.00 132.92   74
 36  ω     63.00 143.00   0.50   12.00    --   82.00  77.00 -24.55  160
 37  ω     71.00 114.00   0.50   12.00    --   86.00  66.00  73.83   86
 38  ω    122.00 152.00   0.50   12.00    --   86.00  66.00  73.83   60
 39  ω     89.00 114.00   0.50   12.00    --  102.88  77.00 120.00   50
 40  ω     99.00 170.00   0.50   12.00    --  102.88  38.00-150.00  142
 41  ω     98.00 155.00   0.50   12.00    --  102.88  57.00  30.00  114
 42  ω     82.00 112.00   0.50   12.00    --  102.88 -77.00  90.00   60
 43  ω     47.00  76.00   0.50   12.00    --  102.88 -77.00  90.00   58
 44  ω     96.00 136.00   0.50   12.00    --  102.88  38.00 150.00   80
 45  ω     85.00 136.00   0.50   12.00    --  102.88  77.00 150.00  102
 46  ω     91.00 152.00   0.50   12.00    --  102.88  57.00  90.00  122
 47  ω    137.00 169.00   0.50   12.00    --  102.88  38.00 -60.00   64
 48  ω     97.00 134.00   0.50   12.00    --  102.88  57.00-120.00   74
 49  ω     87.00 146.00   0.50   12.00    --  102.88  77.00-120.00  118
 50  ω     98.00 145.00   0.50   12.00    --  102.88  38.00 -30.00   94
 51  ω     96.00 123.00   0.50   12.00    --  102.88  38.00 -60.00   54
 52  ω     83.00 109.00   0.50   12.00    --  102.88  77.00-150.00   52
 53  ω     78.00 108.00   0.50   12.00    --  102.88-125.00 -30.00   60
 54  ω     83.00 114.00   0.50   12.00    --  102.88 -57.00 -90.00   62
 55  ω     40.00  65.00   0.50   12.00    --  102.88-125.00 -30.00   50
 56  ω     91.00 140.00   0.50   12.00    --  102.88  57.00  60.00   98
 57  ω     40.00  78.00   0.50   12.00    --  102.88 -57.00 -90.00   76
 58  ω     93.00 119.00   0.50   12.00    --  102.88  57.00 150.00   52
 59  ω     91.00 118.00   0.50   12.00    --  102.88  57.00 -60.00   54
 60  ω     44.00  92.00   0.50   12.00    --  102.88 -77.00  30.00   96
 61  ω    114.00 139.00   0.50   12.00    --  102.88  77.00   0.00   50
 62  ω     84.00 110.00   0.50   12.00    --  102.88  77.00   0.00   52
 63  ω     98.00 125.00   0.50   12.00    --  102.88  57.00-180.00   54
 64  ω     74.00 130.00   0.50   12.00    --  108.01 -20.00  19.43  112
 65  ω     38.00  70.00   0.50   12.00    --  108.01 -20.00  19.43   64
 66  ω     48.00 115.00   0.50   12.00    --  108.01 -50.00 119.76  134
 67  ω     76.00 105.00   0.50   12.00    --  108.01 -99.00-143.33   58
 68  ω     38.00 109.00   0.50   12.00    --  108.01 -49.00 -71.32  142
 69  ω     39.00  97.00   0.50   12.00    --  108.01 -58.00-139.98  116
 70  ω     44.00 114.00   0.50   12.00    --  108.01 -70.00  51.57  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1405342000
_diffrn_orient_matrix_UB_12      -0.1019558000
_diffrn_orient_matrix_UB_13      -0.1944247000
_diffrn_orient_matrix_UB_21      0.2091618000
_diffrn_orient_matrix_UB_22      0.0134854000
_diffrn_orient_matrix_UB_23      -0.0781700000
_diffrn_orient_matrix_UB_31      0.0395162000
_diffrn_orient_matrix_UB_32      -0.1970611000
_diffrn_orient_matrix_UB_33      0.0096924000
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5047
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.227
_diffrn_reflns_theta_min         7.023
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.60a (Rigaku Oxford Diffraction, 2022)
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    1.512
_exptl_crystal_description       needle
_exptl_crystal_F_000             156
_exptl_crystal_preparation       '1:1 molar ratio (1/100 mole)'
_exptl_crystal_recrystallization_method 'Grown in 0.2 mm capillary'
_exptl_crystal_size_max          0.912
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.203
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1349
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0657
_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)+(0.0880P)²+0.1208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1160
_reflns_number_total             1349
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00989h2.cif
_cod_data_source_block           exp_102
_cod_database_code               7251327
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C8 H10 C6 F5 Cl'
_chemical_oxdiff_usercomment     '0.2mm capillary '
_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   0.586
_shelx_estimated_absorpt_t_min   0.174
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Shared sites
{F1, Cl1}
3. Restrained distances
 H7a-H7b \\sim H7b-H7c \\sim H7c-H7d \\sim H7d-H7e \\sim H7e-H7f \\sim H7f-H7a
 with sigma of 0.01
 C7-H7a \\sim C7-H7e \\sim C7-H7b \\sim C7-H7f \\sim C7-H7c \\sim C7-H7d \\sim
C4-H4 \\sim C5-H5
 with sigma of 0.01
 C6-H7a \\sim C6-H7e \\sim C6-H7b \\sim C6-H7f \\sim C6-H7c \\sim C6-H7d
 with sigma of 0.01
 C4-H5 \\sim C6-H5
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(F1) = Uanis(Cl1)
5. Others
 Fixed Sof: Cl1(0.5) F1(0.5) H7a(0.5) H7b(0.5) H7c(0.5) H7d(0.5) H7e(0.5)
 H7f(0.5)
;
_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 2.480
_oxdiff_exptl_absorpt_empirical_full_min 0.540
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Cl1 Cl 0.3144(2) -0.10905(19) 0.11260(15) 0.0855(5) Uani 0.5 1 d . . P A 1
F1 F 0.3144(2) -0.10905(19) 0.11260(15) 0.0855(5) Uani 0.5 1 d . . P A 1
F2 F 0.7553(3) 0.0786(3) 0.2792(3) 0.0816(6) Uani 1 1 d . . . A 1
F3 F 0.9257(3) 0.1812(3) 0.6386(3) 0.0810(6) Uani 1 1 d . . . A 1
C1 C 0.4129(5) -0.0521(4) 0.3170(4) 0.0649(7) Uani 1 1 d . . . A 1
C2 C 0.6284(4) 0.0395(4) 0.3889(4) 0.0623(7) Uani 1 1 d . . . A 1
C3 C 0.7153(4) 0.0911(4) 0.5691(5) 0.0630(7) Uani 1 1 d . . . A 1
C4 C 0.7188(5) 0.5771(4) 0.5422(5) 0.0689(8) Uani 1 1 d D . . B 2
H4 H 0.871(4) 0.627(5) 0.577(5) 0.089(11) Uiso 1 1 d D . . C 2
C5 C 0.6023(5) 0.5183(4) 0.3670(5) 0.0697(8) Uani 1 1 d D . . B 2
H5 H 0.669(3) 0.538(5) 0.276(3) 0.090(11) Uiso 1 1 d D . . D 2
C6 C 0.3785(5) 0.4399(4) 0.3194(4) 0.0675(8) Uani 1 1 d D . . B 2
C7 C 0.2496(9) 0.3781(7) 0.1259(7) 0.1096(15) Uani 1 1 d D . . B 2
H7A H 0.157(12) 0.469(8) 0.119(6) 0.164 Uiso 0.5 1 d D U P E 2
H7B H 0.098(4) 0.359(13) 0.126(5) 0.164 Uiso 0.5 1 d D U P F 2
H7C H 0.164(12) 0.256(7) 0.095(6) 0.164 Uiso 0.5 1 d D U P G 2
H7D H 0.291(12) 0.262(8) 0.056(5) 0.164 Uiso 0.5 1 d D U P H 2
H7E H 0.350(6) 0.373(13) 0.049(5) 0.164 Uiso 0.5 1 d D U P I 2
H7F H 0.284(12) 0.476(7) 0.081(6) 0.164 Uiso 0.5 1 d D U P J 2
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'
F F 0.0727 0.0534 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 5 -2 0.4541
1 -5 2 0.4541
3 1 -4 0.0988
4 1 -3 0.1026
-4 -1 3 0.1064
4 1 -2 0.1055
-4 -1 2 0.1045
4 1 -1 0.1045
-4 -1 1 0.1036
-4 -1 -1 0.1036
4 1 1 0.1064
-3 -1 -2 0.1017
3 1 2 0.1055
2 1 3 0.1045
-2 -1 -3 0.1026
-1 0 -4 0.1026
1 1 4 0.1045
0 0 4 0.1055
0 0 -5 0.1026
1 0 -5 0.1045
-1 0 5 0.1045
-2 0 5 0.1036
2 0 -5 0.1036
-2 0 4 0.1017
2 0 -4 0.1017
-2 0 4 0.1017
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 Cl1 120.3(3) . . ?
C2 C1 C3 119.3(3) . 2_656 ?
C3 C1 Cl1 120.3(3) 2_656 . ?
F2 C2 C1 119.9(3) . . ?
F2 C2 C3 119.6(3) . . ?
C3 C2 C1 120.5(3) . . ?
F3 C3 C1 119.6(3) . 2_656 ?
F3 C3 C2 120.2(3) . . ?
C2 C3 C1 120.2(3) . 2_656 ?
C5 C4 H4 123(2) . . ?
C5 C4 C6 121.8(3) . 2_666 ?
C6 C4 H4 115(2) 2_666 . ?
C4 C5 H5 120.6(7) . . ?
C4 C5 C6 121.5(3) . . ?
C6 C5 H5 117.7(7) . . ?
C4 C6 C5 116.7(3) 2_666 . ?
C4 C6 C7 122.0(3) 2_666 . ?
C5 C6 C7 121.3(4) . . ?
C6 C7 H7A 108(2) . . ?
C6 C7 H7B 108(2) . . ?
C6 C7 H7C 108(2) . . ?
C6 C7 H7D 109(2) . . ?
C6 C7 H7E 109(2) . . ?
C6 C7 H7F 108(2) . . ?
H7A C7 H7B 56.6(10) . . ?
H7A C7 H7C 110(2) . . ?
H7A C7 H7D 143(5) . . ?
H7A C7 H7E 110(2) . . ?
H7A C7 H7F 56.6(10) . . ?
H7B C7 H7C 56.6(10) . . ?
H7B C7 H7D 110(2) . . ?
H7B C7 H7E 143(5) . . ?
H7B C7 H7F 110(2) . . ?
H7C C7 H7D 56.6(10) . . ?
H7C C7 H7E 110(2) . . ?
H7C C7 H7F 143(5) . . ?
H7D C7 H7E 56.6(10) . . ?
H7D C7 H7F 110(2) . . ?
H7E C7 H7F 56.7(10) . . ?
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 C1 1.539(3) . ?
F2 C2 1.353(3) . ?
F3 C3 1.343(3) . ?
C1 C2 1.375(4) . ?
C1 C3 1.386(4) 2_656 ?
C2 C3 1.356(5) . ?
C3 C1 1.386(4) 2_656 ?
C4 H4 0.94(2) . ?
C4 C5 1.364(5) . ?
C4 C6 1.381(5) 2_666 ?
C5 H5 0.94(2) . ?
C5 C6 1.391(5) . ?
C6 C4 1.381(5) 2_666 ?
C6 C7 1.509(6) . ?
C7 H7A 0.94(2) . ?
C7 H7B 0.94(2) . ?
C7 H7C 0.94(2) . ?
C7 H7D 0.94(2) . ?
C7 H7E 0.94(2) . ?
C7 H7F 0.94(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
Cl1 C1 C2 F2 -0.5(4) . . . . ?
Cl1 C1 C2 C3 179.5(2) . . . . ?
F2 C2 C3 F3 0.3(4) . . . . ?
F2 C2 C3 C1 180.0(2) . . . 2_656 ?
C1 C2 C3 F3 -179.8(2) . . . . ?
C1 C2 C3 C1 -0.1(5) . . . 2_656 ?
C3 C1 C2 F2 -180.0(2) 2_656 . . . ?
C3 C1 C2 C3 0.1(4) 2_656 . . . ?
C4 C5 C6 C4 -0.6(5) . . . 2_666 ?
C4 C5 C6 C7 179.0(3) . . . . ?
C6 C4 C5 C6 0.7(5) 2_666 . . . ?
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
-1.0487 4.7781 -1.7331 -0.0028 -0.0194 -0.9998
1.0487 -4.7781 1.7331 0.0028 0.0194 0.9998
3.2054 0.5031 -3.7774 0.2326 0.9725 -0.0091
3.6482 0.6340 -2.9205 -0.0095 0.9999 -0.0091
-3.6390 -0.6767 2.9362 0.0095 -0.9998 0.0180
3.8811 0.7352 -1.8124 -0.2680 0.9634 -0.0091
-3.8620 -0.8220 1.8447 0.2679 -0.9631 0.0273
3.8489 0.7892 -0.5820 -0.5082 0.8612 -0.0091
-3.8394 -0.8330 0.5985 0.5081 -0.8611 0.0182
-3.5444 -0.8362 -0.6703 0.7137 -0.7002 0.0182
3.5446 0.8351 0.6708 -0.7137 0.7002 -0.0180
-3.0064 -0.7892 -1.8909 0.8706 -0.4916 0.0184
2.9973 0.8306 1.8748 -0.8704 0.4916 -0.0271
2.2438 0.7791 2.9468 -0.9677 0.2495 -0.0363
-2.2718 -0.6489 -2.9980 0.9683 -0.2496 0.0090
-1.3815 -0.4677 -3.8993 1.0000 0.0096 -0.0002
1.3542 0.5990 3.8483 -0.9996 -0.0095 -0.0272
0.3699 0.3864 4.4844 -0.9633 -0.2680 -0.0181
-0.3788 -0.3433 -4.5012 0.9634 0.2680 0.0090
0.6413 -0.1540 -4.8121 0.8612 0.5082 0.0091
-0.6413 0.1540 4.8121 -0.8612 -0.5082 -0.0091
-1.6182 -0.0427 4.7940 -0.7003 -0.7138 -0.0091
1.6182 0.0427 -4.7940 0.7003 0.7138 0.0091
-2.4578 -0.3678 4.4978 -0.4916 -0.8706 0.0190
2.4578 0.3678 -4.4978 0.4916 0.8706 -0.0190
-2.4855 -0.2336 4.4480 -0.4917 -0.8707 -0.0091
