#------------------------------------------------------------------------------
#$Date: 2025-11-05 02:31:27 +0200 (Wed, 05 Nov 2025) $
#$Revision: 303172 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/12/7251204.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_7251204
loop_
_publ_author_name
'Uran, Erik'
'Lozinšek, Matic'
_publ_section_title
;
 Hydrogen-bonded salt cocrystals of xenon difluoride and protonated
 perfluoroamides
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00956A
_journal_year                    2025
_chemical_formula_moiety         'C4 H2 F7 N O'
_chemical_formula_sum            'C4 H2 F7 N O'
_chemical_formula_weight         213.07
_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     iterative
_audit_creation_date             2025-08-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-03 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                95.467(2)
_cell_angle_beta                 91.890(3)
_cell_angle_gamma                105.584(3)
_cell_formula_units_Z            2
_cell_length_a                   5.11713(18)
_cell_length_b                   5.27137(14)
_cell_length_c                   12.7768(3)
_cell_measurement_reflns_used    4498
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.4590
_cell_measurement_theta_min      3.4820
_cell_volume                     329.848(17)
_computing_cell_refinement       'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.111a 64-bit (release 13-05-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_detector_type            'Eiger2 R CdTe 1M'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     48.00  98.00   0.50    0.10    --  104.00 -77.00-120.00  100
  2  ω     83.00 118.00   0.50    0.10    --  104.00 -80.00  14.61   70
  3  ω     48.00  78.00   0.50    0.10    --  104.00 -80.00  14.61   60
  4  ω     48.00  74.00   0.50    0.10    --  104.00 -80.00  90.95   52
  5  ω     48.00  75.00   0.50    0.10    --  104.00 -77.00 120.00   54
  6  ω     87.00 116.00   0.50    0.10    --  104.00 -80.00  90.95   58
  7  ω     54.00  80.00   0.50    0.10    --  104.00 -77.00  30.00   52
  8  ω     49.00  87.00   0.50    0.10    --  104.00 -77.00  60.00   76
  9  ω     48.00  73.00   0.50    0.10    --  104.00 -77.00   0.00   50
 10  ω     48.00  73.00   0.50    0.10    --  104.00 -77.00 150.00   50
 11  ω     57.00  89.00   0.50    0.10    --  104.00 -77.00 -60.00   64
 12  ω     50.00  96.00   0.50    0.10    --  104.00 -77.00 -30.00   92
 13  ω     54.00  97.00   0.50    0.10    --  104.00 -77.00 -90.00   86
 14  ω     54.00  87.00   0.50    0.10    --  104.00 -77.00-150.00   66
 15  ω     48.00  86.00   0.50    0.10    --  104.00 -77.00-180.00   76
 16  ω    139.00 165.00   0.50    0.10    --  104.00  45.00 -60.00   52
 17  ω    131.00 157.00   0.50    0.10    --  104.00  77.00 -60.00   52
 18  ω     88.00 116.00   0.50    0.10    --  104.00  77.00 -60.00   56
 19  ω     86.00 129.00   0.50    0.10    --  104.00  77.00 -90.00   86
 20  ω    134.00 159.00   0.50    0.10    --  104.00  77.00-180.00   50
 21  ω     86.00 117.00   0.50    0.10    --  104.00  77.00-180.00   62
 22  ω     85.00 160.00   0.50    0.10    --  104.00  77.00 -30.00  150
 23  ω    128.00 160.00   0.50    0.10    --  104.00  77.00-120.00   64
 24  ω    131.00 158.00   0.50    0.10    --  104.00  77.00  60.00   54
 25  ω    134.00 159.00   0.50    0.10    --  104.00  77.00 120.00   50
 26  ω     88.00 159.00   0.50    0.10    --  104.00  77.00 150.00  142
 27  ω     89.00 115.00   0.50    0.10    --  104.00  77.00 120.00   52
 28  ω    102.00 128.00   0.50    0.10    --  104.00  77.00  60.00   52
 29  ω    118.00 161.00   0.50    0.10    --  104.00  77.00  90.00   86
 30  ω    127.00 159.00   0.50    0.10    --  104.00  77.00   0.00   64
 31  ω     84.00 118.00   0.50    0.10    --  104.00  77.00   0.00   68
 32  ω     84.00 111.00   0.50    0.10    --  104.00  77.00  90.00   54
 33  ω    132.00 157.00   0.50    0.10    --  104.00  75.00  49.50   50
 34  ω     97.00 134.00   0.50    0.10    --  104.00  77.00  30.00   74
 35  ω     96.00 122.00   0.50    0.10    --  104.00  75.00  49.50   52
 36  ω     92.00 119.00   0.50    0.10    --  104.00  61.00  30.00   54
 37  ω     97.00 127.00   0.50    0.10    --  104.00  61.00 150.00   60
 38  ω    127.00 161.00   0.50    0.10    --  104.00  77.00-150.00   68
 39  ω     96.00 121.00   0.50    0.10    --  104.00  61.00-150.00   50
 40  ω     86.00 117.00   0.50    0.10    --  104.00  77.00-150.00   62
 41  ω     83.00 119.00   0.50    0.10    --  104.00  77.00-120.00   72
 42  ω     93.00 120.00   0.50    0.10    --  104.00  61.00 -90.00   54
 43  ω    139.00 165.00   0.50    0.10    --  104.00  45.00-180.00   52
 44  ω    142.00 171.00   0.50    0.10    --  104.00  45.00-150.00   58
 45  ω    128.00 165.00   0.50    0.10    --  104.00  61.00 -90.00   74
 46  ω    101.00 129.00   0.50    0.10    --  104.00  61.00   0.00   56
 47  ω    132.00 165.00   0.50    0.10    --  104.00  61.00  30.00   66
 48  ω    119.00 161.00   0.50    0.10    --  104.00  45.00 120.00   84
 49  ω     37.00  65.00   0.50    0.05    --   48.06  57.00 120.00   56
 50  ω     27.00  60.00   0.50    0.05    --   48.06  77.00 120.00   66
 51  ω     31.00  57.00   0.50    0.05    --   48.06  77.00  60.00   52
 52  ω     28.00  54.00   0.50    0.05    --   48.06  77.00   0.00   52
 53  ω     28.00  60.00   0.50    0.05    --   48.06  77.00 -30.00   64
 54  ω     38.00  63.00   0.50    0.05    --   48.06  57.00 -60.00   50
 55  ω     27.00  81.00   0.50    0.05    --   48.06  77.00 -90.00  108
 56  ω     41.00  67.00   0.50    0.05    --   48.06  57.00-120.00   52
 57  ω     29.00  58.00   0.50    0.05    --   48.06  77.00-180.00   58
 58  ω     81.00 106.00   0.50    0.05    --   48.06  57.00-120.00   50
 59  ω     38.00  76.00   0.50    0.05    --   48.06  57.00  30.00   76
 60  ω    -69.00 -10.00   0.50    0.05    --  -48.06  77.00 -60.00  118
 61  ω    -41.00   4.00   0.50    0.05    --  -48.06  57.00   0.00   90
 62  ω    -69.00   8.00   0.50    0.05    --  -48.06  77.00  60.00  154
 63  ω    -48.00 -22.00   0.50    0.10    --  -82.50  45.00 -30.00   52
 64  ω    -69.00 -37.00   0.50    0.10    --  -82.50  61.00 -60.00   64
 65  ω    -54.00 -25.00   0.50    0.10    --  -82.50  45.00-120.00   58
 66  ω   -113.00 -74.00   0.50    0.05    --  -48.06 -41.00 -96.38   78
 67  ω    -72.00 -45.00   0.50    0.05    --  -48.06 -41.00 -96.38   54
 68  ω    -87.00 -61.00   0.50    0.10    --  -82.50 -77.00 -30.00   52
 69  ω    -91.00 -65.00   0.50    0.10    --  -82.50 -77.00 -60.00   52
 70  ω    -91.00 -65.00   0.50    0.10    --  -82.50 -77.00-150.00   52
 71  ω    -96.00 -64.00   0.50    0.10    --  -82.50 -77.00  30.00   64
 72  ω    -88.00 -61.00   0.50    0.10    --  -82.50 -77.00  90.00   54
 73  ω   -111.00 -61.00   0.50    0.10    --  -82.50 -77.00 120.00  100
 74  ω    -96.00 -71.00   0.50    0.10    --  -82.50 -77.00 150.00   50
 75  ω    -53.00 -27.00   0.50    0.05    --  -48.06 -77.00 150.00   52
 76  ω    -97.00 -66.00   0.50    0.10    --  -82.50 -77.00  60.00   62
 77  ω    -89.00 -64.00   0.50    0.10    --  -82.50 -72.00 163.58   50
 78  ω    -95.00 -69.00   0.50    0.10    --  -82.50 -64.00  59.49   52
 79  ω    -97.00 -63.00   0.50    0.10    --  -82.50 -77.00   0.00   68
 80  ω    -90.00 -64.00   0.50    0.10    --  -82.50 -73.00 -90.50   52
 81  ω   -126.00-100.00   0.50    0.10    --  -82.50 -73.00 -90.50   52
 82  ω    -99.00 -73.00   0.50    0.10    --  -82.50 -61.00-120.00   52
 83  ω    -95.00 -69.00   0.50    0.10    --  -82.50 -61.00-150.00   52
 84  ω    -94.00 -69.00   0.50    0.10    --  -82.50 -61.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD, XtaLAB Synergy-S, Dualflex, Eiger2 R CdTe 1M'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0062864000
_diffrn_orient_matrix_UB_12      -0.2155282000
_diffrn_orient_matrix_UB_13      -0.0911293000
_diffrn_orient_matrix_UB_21      0.1446853000
_diffrn_orient_matrix_UB_22      0.2148746000
_diffrn_orient_matrix_UB_23      -0.0683112000
_diffrn_orient_matrix_UB_31      0.2776332000
_diffrn_orient_matrix_UB_32      -0.0228230000
_diffrn_orient_matrix_UB_33      0.0418987000
_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  0.0227
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6558
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.025
_diffrn_reflns_theta_min         3.482
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.622
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.117a (Rigaku Oxford Diffraction, 2025)
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_primary    colourless
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_description       plank
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0043(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0280
_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)+(0.0403P)²+0.1316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1292
_reflns_number_total             1342
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00956a2.cif
_cod_data_source_block           pfba_2_1_new
_cod_original_cell_volume        329.847(18)
_cod_database_code               7251204
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C4 H2 N O F7'
_chemical_oxdiff_usercomment     '100 K, LT, EU'
_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   0.880
_shelx_estimated_absorpt_t_min   0.269
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name pfba_2.par
_olex2_refinement_description
;
;
_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 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.775
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
C1 C 0.6029(2) 0.3449(2) 0.09777(9) 0.0161(3) Uani 1 1 d . . . . .
F1 F 0.93375(14) 0.74623(14) 0.16466(6) 0.0219(2) Uani 1 1 d . . . . .
N1 N 0.8027(2) 0.2523(2) 0.06360(8) 0.0184(2) Uani 1 1 d . . . . .
H1A H 0.964(4) 0.316(3) 0.0872(13) 0.026(4) Uiso 1 1 d . . . . .
H1B H 0.761(3) 0.109(4) 0.0210(14) 0.029(4) Uiso 1 1 d . . . . .
O1 O 0.36060(17) 0.25484(17) 0.06997(7) 0.0198(2) Uani 1 1 d . . . . .
C2 C 0.6873(2) 0.5864(2) 0.18276(9) 0.0164(3) Uani 1 1 d . . . . .
F2 F 0.50415(15) 0.72739(14) 0.17930(6) 0.0213(2) Uani 1 1 d . . . . .
C3 C 0.7031(2) 0.4990(2) 0.29420(9) 0.0190(3) Uani 1 1 d . . . . .
F3 F 0.90018(17) 0.37398(16) 0.29772(6) 0.0272(2) Uani 1 1 d . . . . .
C4 C 0.7657(3) 0.7195(3) 0.38714(10) 0.0239(3) Uani 1 1 d . . . . .
F4 F 0.46481(16) 0.32580(15) 0.30901(6) 0.0270(2) Uani 1 1 d . . . . .
F5 F 0.78280(18) 0.61204(17) 0.47620(6) 0.0322(2) Uani 1 1 d . . . . .
F6 F 0.57199(19) 0.84118(18) 0.39352(6) 0.0360(2) Uani 1 1 d . . . . .
F7 F 0.99976(19) 0.89595(17) 0.37689(7) 0.0374(2) Uani 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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 0 -8 0.0317
0 -1 -7 0.0288
0 -3 -4 0.0569
0 3 -4 0.0534
3 -1 -1 0.2867
3 0 0 0.2859
0 3 2 0.0472
-2 -1 3 0.2477
-1 -3 4 0.0892
0 -3 6 0.0541
0 1 7 0.0267
0 0 8 0.0184
0 -1 8 0.0321
-1 3 5 0.1201
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
N1 C1 C2 115.41(10) . . ?
O1 C1 N1 126.19(11) . . ?
O1 C1 C2 118.39(10) . . ?
C1 N1 H1A 122.6(11) . . ?
C1 N1 H1B 117.8(11) . . ?
H1A N1 H1B 119.2(16) . . ?
F1 C2 C1 110.52(9) . . ?
F1 C2 C3 108.38(10) . . ?
F2 C2 C1 109.36(9) . . ?
F2 C2 F1 108.22(9) . . ?
F2 C2 C3 108.89(9) . . ?
C3 C2 C1 111.41(10) . . ?
F3 C3 C2 107.72(9) . . ?
F3 C3 C4 107.34(10) . . ?
C4 C3 C2 116.77(11) . . ?
F4 C3 C2 108.22(10) . . ?
F4 C3 F3 108.58(10) . . ?
F4 C3 C4 107.98(10) . . ?
F5 C4 C3 108.93(11) . . ?
F6 C4 C3 111.23(11) . . ?
F6 C4 F5 108.35(11) . . ?
F6 C4 F7 108.97(11) . . ?
F7 C4 C3 110.62(10) . . ?
F7 C4 F5 108.68(11) . . ?
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 N1 1.3162(16) . ?
C1 O1 1.2293(15) . ?
C1 C2 1.5480(16) . ?
F1 C2 1.3563(13) . ?
N1 H1A 0.839(18) . ?
N1 H1B 0.860(19) . ?
C2 F2 1.3454(13) . ?
C2 C3 1.5439(17) . ?
C3 F3 1.3463(14) . ?
C3 C4 1.5414(17) . ?
C3 F4 1.3441(14) . ?
C4 F5 1.3291(15) . ?
C4 F6 1.3181(16) . ?
C4 F7 1.3235(16) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O1 0.839(18) 2.152(18) 2.8495(14) 140.4(15) 1_655 yes
N1 H1B O1 0.860(19) 2.075(19) 2.9313(14) 174.3(16) 2_655 yes
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 F3 63.36(12) . . . . ?
C1 C2 C3 C4 -175.86(9) . . . . ?
C1 C2 C3 F4 -53.85(13) . . . . ?
F1 C2 C3 F3 -58.43(12) . . . . ?
F1 C2 C3 C4 62.34(14) . . . . ?
F1 C2 C3 F4 -175.65(8) . . . . ?
N1 C1 C2 F1 35.33(14) . . . . ?
N1 C1 C2 F2 154.36(10) . . . . ?
N1 C1 C2 C3 -85.23(12) . . . . ?
O1 C1 C2 F1 -146.00(10) . . . . ?
O1 C1 C2 F2 -26.96(14) . . . . ?
O1 C1 C2 C3 93.45(13) . . . . ?
C2 C3 C4 F5 -177.52(10) . . . . ?
C2 C3 C4 F6 63.13(15) . . . . ?
C2 C3 C4 F7 -58.12(15) . . . . ?
F2 C2 C3 F3 -175.95(9) . . . . ?
F2 C2 C3 C4 -55.17(14) . . . . ?
F2 C2 C3 F4 66.83(12) . . . . ?
F3 C3 C4 F5 -56.54(13) . . . . ?
F3 C3 C4 F6 -175.90(10) . . . . ?
F3 C3 C4 F7 62.85(13) . . . . ?
F4 C3 C4 F5 60.35(13) . . . . ?
F4 C3 C4 F6 -59.01(13) . . . . ?
F4 C3 C4 F7 179.75(10) . . . . ?
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
-0.0000 0.0017 -7.9924 0.7280 0.5463 -0.3349
0.0003 -0.9976 -6.9944 0.8524 0.2635 -0.2702
0.0009 -2.9966 -3.9995 1.0103 -0.3706 -0.0989
-0.0009 2.9983 -3.9929 -0.2824 0.9169 -0.2360
2.9969 -0.9962 -1.0037 0.2873 0.2881 0.8127
2.9966 0.0027 -0.0036 -0.0191 0.4344 0.8317
-0.0009 2.9970 2.0014 -0.8283 0.5071 0.0152
-1.9974 -1.0016 2.9984 -0.0448 -0.7091 -0.4061
-0.9979 -2.9993 3.9941 0.2887 -1.0617 -0.0413
0.0009 -2.9988 5.9910 0.1004 -1.0535 0.3197
-0.0003 0.9976 6.9944 -0.8524 -0.2635 0.2702
0.0000 -0.0017 7.9924 -0.7280 -0.5463 0.3349
0.0003 -1.0009 7.9913 -0.5125 -0.7609 0.3578
-0.9998 2.9955 4.9997 -1.0949 0.1575 -0.1365
