#------------------------------------------------------------------------------
#$Date: 2025-11-05 02:31:27 +0200 (Wed, 05 Nov 2025) $
#$Revision: 303172 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/12/7251208.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_7251208
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 H3 F7 N O, C4 H2 F7 N O, As F6'
_chemical_formula_sum            'C8 H5 As F20 N2 O2'
_chemical_formula_weight         616.06
_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             2025-09-01
_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                90.5740(6)
_cell_angle_beta                 90.8760(6)
_cell_angle_gamma                103.0402(7)
_cell_formula_units_Z            2
_cell_length_a                   5.32051(4)
_cell_length_b                   10.45222(9)
_cell_length_c                   16.10170(12)
_cell_measurement_reflns_used    56836
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.0550
_cell_measurement_theta_min      1.9940
_cell_volume                     872.157(12)
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 44.112a 64-bit (release 21-05-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_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      100.01(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 0.999
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00   3.00   0.50    1.00    --   -0.57 -19.00 -90.00  116
  2  ω    -63.00  46.00   0.50    1.00    --   -0.57   0.00 -90.00  218
  3  ω     -8.00  58.00   0.50    1.00    --   -0.57  19.00  90.00  132
  4  ω    -65.00   9.00   0.50    1.00    --   -0.57  -8.00   2.52  148
  5  ω    -28.00  10.00   0.50    1.00    --   -0.57  -8.00  40.59   76
  6  ω     -9.00  49.00   0.50    1.00    --   -0.57  19.00 150.00  116
  7  ω    -69.00   6.00   0.50    1.00    --   -0.57 -38.00 150.00  150
  8  ω    -19.00  31.00   0.50    1.00    --   -0.57 -99.00   0.00  100
  9  ω    -23.00  31.00   0.50    1.00    --   -0.57 -99.00  90.00  108
 10  ω    -23.00  29.00   0.50    1.00    --   -0.57 -99.00 -30.00  104
 11  ω    -22.00  25.00   0.50    1.00    --   -0.57 -99.00-120.00   94
 12  ω    -63.00  11.00   0.50    1.00    --   -0.57 -57.00 120.00  148
 13  ω    -22.00  56.00   0.50    1.00    --   -0.57  77.00 -30.00  156
 14  ω    -12.00  62.00   0.50    1.00    --   -0.57  57.00-180.00  148
 15  ω    -22.00  56.00   0.50    1.00    --   -0.57  77.00  60.00  156
 16  ω    -22.00  56.00   0.50    1.00    --   -0.57  77.00 120.00  156
 17  ω    -63.00  46.00   0.50    1.00    --   -0.57   0.00 -90.00  218
 18  ω    -22.00  56.00   0.50    1.00    --   -0.57  77.00-180.00  156
 19  ω    -22.00  56.00   0.50    1.00    --   -0.57  77.00-150.00  156
 20  ω    -57.00  21.00   0.50    1.00    --   -0.57 -77.00-120.00  156
 21  ω    -22.00  47.00   0.50    1.00    --   -0.57  77.00 -90.00  138
 22  ω    -22.00  56.00   0.50    1.00    --   -0.57  77.00-120.00  156
;
_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      -0.0493150000
_diffrn_orient_matrix_UB_12      0.0351593000
_diffrn_orient_matrix_UB_13      -0.0159187000
_diffrn_orient_matrix_UB_21      -0.0218514000
_diffrn_orient_matrix_UB_22      0.0195278000
_diffrn_orient_matrix_UB_23      0.0308856000
_diffrn_orient_matrix_UB_31      0.0934994000
_diffrn_orient_matrix_UB_32      0.0374321000
_diffrn_orient_matrix_UB_33      -0.0004553000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            99695
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         30.022
_diffrn_reflns_theta_min         1.856
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Ag) X-ray Source'
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
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    2.346
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0048(8)
_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   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         9247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0258P)²+0.1772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8391
_reflns_number_total             9247
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00956a2.cif
_cod_data_source_block           pfbah_hemi_2_1
_cod_original_cell_volume        872.156(12)
_cod_database_code               7251208
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'As F C H N O'
_chemical_oxdiff_usercomment     '100 K, EU, LT mount'
_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   0.644
_shelx_estimated_absorpt_t_min   0.500
_olex2_refinement_description
;
;
_olex2_exptl_crystal_mounting_method 'MiTeGen loop'
_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 1.260
_oxdiff_exptl_absorpt_empirical_full_min 0.837
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
As1 As 0.61341(2) 0.25519(2) 0.53280(2) 0.01705(2) Uani 1 1 d . . . . .
C1 C -0.01417(15) 0.52103(7) 0.28073(5) 0.01836(11) Uani 1 1 d . . . . .
F1 F -0.16979(12) 0.71147(5) 0.25433(3) 0.02536(10) Uani 1 1 d . . . . .
N1 N -0.15387(14) 0.50767(7) 0.34654(4) 0.02028(11) Uani 1 1 d . . . . .
H1A H -0.241(3) 0.5592(14) 0.3571(9) 0.026(3) Uiso 1 1 d . . . . .
H1B H -0.149(3) 0.4486(15) 0.3815(9) 0.030(3) Uiso 1 1 d . . . . .
O1 O 0.13470(13) 0.44882(6) 0.25829(4) 0.02471(12) Uani 1 1 d . . . . .
H1 H 0.102(4) 0.358(2) 0.2888(14) 0.080(7) Uiso 1 1 d . . . . .
C2 C -0.02765(15) 0.63320(7) 0.22104(5) 0.01958(12) Uani 1 1 d . . . . .
F2 F 0.21189(11) 0.70417(6) 0.20877(4) 0.02693(10) Uani 1 1 d . . . . .
N2 N 0.05990(14) 0.04508(7) 0.37769(5) 0.02169(12) Uani 1 1 d . . . . .
H2A H -0.052(3) 0.0421(16) 0.4120(10) 0.038(4) Uiso 1 1 d . . . . .
H2B H 0.126(3) -0.0223(16) 0.3759(10) 0.040(4) Uiso 1 1 d . . . . .
O2 O 0.03370(12) 0.24512(6) 0.33351(4) 0.02082(10) Uani 1 1 d . . . . .
C3 C -0.15190(17) 0.57925(8) 0.13634(5) 0.02288(13) Uani 1 1 d . . . . .
F3 F -0.38353(14) 0.50091(7) 0.15173(4) 0.03616(14) Uani 1 1 d . . . . .
C4 C -0.19329(19) 0.68366(9) 0.07336(5) 0.02535(15) Uani 1 1 d . . . . .
F4 F -0.00369(16) 0.50837(7) 0.09972(4) 0.03841(15) Uani 1 1 d . . . . .
C5 C 0.13267(14) 0.14790(7) 0.33142(4) 0.01732(11) Uani 1 1 d . . . . .
F5 F -0.34935(16) 0.75393(8) 0.10285(4) 0.04195(17) Uani 1 1 d . . . . .
C6 C 0.34325(14) 0.14345(7) 0.26751(5) 0.01703(11) Uani 1 1 d . . . . .
F6 F 0.02909(15) 0.76371(8) 0.05617(5) 0.04298(17) Uani 1 1 d . . . . .
C7 C 0.22019(15) 0.10207(8) 0.18093(5) 0.01921(12) Uani 1 1 d . . . . .
F7 F -0.29531(16) 0.62409(7) 0.00375(4) 0.03849(15) Uani 1 1 d . . . . .
C8 C 0.40706(17) 0.08764(9) 0.11088(5) 0.02434(14) Uani 1 1 d . . . . .
F8 F 0.49928(10) 0.26396(5) 0.26218(3) 0.02227(9) Uani 1 1 d . . . . .
F9 F 0.48511(10) 0.05774(5) 0.29065(3) 0.02247(9) Uani 1 1 d . . . . .
F10 F 0.08958(11) 0.19169(6) 0.15693(3) 0.02710(11) Uani 1 1 d . . . . .
F11 F 0.05287(12) -0.01466(6) 0.18886(4) 0.02897(11) Uani 1 1 d . . . . .
F12 F 0.57623(12) 0.20009(7) 0.09954(4) 0.03436(13) Uani 1 1 d . . . . .
F13 F 0.53233(15) -0.00445(7) 0.12821(4) 0.03736(15) Uani 1 1 d . . . . .
F14 F 0.27132(13) 0.05506(7) 0.04075(4) 0.03328(13) Uani 1 1 d . . . . .
F15 F 0.31737(11) 0.16492(6) 0.56109(4) 0.02782(11) Uani 1 1 d . . . . .
F16 F 0.47788(12) 0.31118(6) 0.44704(4) 0.03094(12) Uani 1 1 d . . . . .
F17 F 0.90848(10) 0.34812(5) 0.50413(3) 0.02417(9) Uani 1 1 d . . . . .
F18 F 0.66556(12) 0.12309(6) 0.47621(4) 0.03002(12) Uani 1 1 d . . . . .
F19 F 0.75675(12) 0.20059(6) 0.61834(4) 0.02883(11) Uani 1 1 d . . . . .
F20 F 0.56396(11) 0.38593(5) 0.59206(4) 0.02533(10) 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 0.0015 0.0009 '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'
As As 0.2758 1.3314 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0096 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 '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
6 -7 -21 0.2528
0 14 18 0.2346
-6 8 21 0.1910
0 -14 -19 0.2478
7 8 8 0.4091
6 9 -15 0.3518
-7 -8 -8 0.3835
-2 2 -28 0.1899
1 -3 28 0.1854
-8 8 -12 0.2683
0 17 -11 0.2625
-4 16 -14 0.2887
8 -9 12 0.3273
8 4 4 0.4071
2 -17 13 0.2742
0 -18 -7 0.2753
9 -9 -9 0.2428
-7 -6 13 0.3164
-3 3 27 0.2053
-6 -11 11 0.3265
0 -16 15 0.2369
-9 9 1 0.2341
-7 15 0 0.2650
0 17 8 0.2656
-9 8 10 0.2018
0 -13 20 0.2363
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
F15 As1 F16 90.68(3) . . ?
F15 As1 F17 179.03(3) . . ?
F15 As1 F18 90.14(3) . . ?
F15 As1 F19 90.63(3) . . ?
F15 As1 F20 89.67(3) . . ?
F16 As1 F17 88.67(3) . . ?
F16 As1 F18 90.57(3) . . ?
F16 As1 F19 178.69(3) . . ?
F16 As1 F20 91.02(3) . . ?
F17 As1 F18 90.58(3) . . ?
F17 As1 F19 90.03(3) . . ?
F17 As1 F20 89.62(3) . . ?
F18 As1 F19 89.30(3) . . ?
F18 As1 F20 178.41(3) . . ?
F19 As1 F20 89.12(3) . . ?
N1 C1 C2 118.79(7) . . ?
O1 C1 N1 126.65(7) . . ?
O1 C1 C2 114.55(6) . . ?
C1 N1 H1A 120.6(10) . . ?
C1 N1 H1B 121.7(10) . . ?
H1A N1 H1B 117.5(14) . . ?
C1 O1 H1 113.8(13) . . ?
C1 C2 C3 111.21(6) . . ?
F1 C2 C1 109.86(6) . . ?
F1 C2 C3 108.52(7) . . ?
F2 C2 C1 109.01(6) . . ?
F2 C2 F1 108.97(6) . . ?
F2 C2 C3 109.24(6) . . ?
H2A N2 H2B 115.1(15) . . ?
C5 N2 H2A 120.9(11) . . ?
C5 N2 H2B 123.9(11) . . ?
C5 O2 H1 127.5(10) . . ?
F3 C3 C2 107.49(7) . . ?
F3 C3 C4 107.92(7) . . ?
C4 C3 C2 115.77(7) . . ?
F4 C3 C2 109.37(7) . . ?
F4 C3 F3 109.11(8) . . ?
F4 C3 C4 107.04(7) . . ?
F5 C4 C3 111.15(7) . . ?
F5 C4 F6 108.53(9) . . ?
F5 C4 F7 108.89(8) . . ?
F6 C4 C3 110.42(8) . . ?
F6 C4 F7 108.62(8) . . ?
F7 C4 C3 109.19(7) . . ?
N2 C5 C6 117.04(6) . . ?
O2 C5 N2 123.81(7) . . ?
O2 C5 C6 119.06(6) . . ?
C5 C6 C7 110.44(6) . . ?
F8 C6 C5 109.05(6) . . ?
F8 C6 C7 108.68(6) . . ?
F9 C6 C5 110.74(6) . . ?
F9 C6 C7 108.93(6) . . ?
F9 C6 F8 108.96(6) . . ?
C8 C7 C6 116.48(6) . . ?
F10 C7 C6 108.30(6) . . ?
F10 C7 C8 107.59(6) . . ?
F10 C7 F11 108.93(7) . . ?
F11 C7 C6 107.64(6) . . ?
F11 C7 C8 107.72(7) . . ?
F12 C8 C7 110.66(7) . . ?
F12 C8 F14 108.43(7) . . ?
F13 C8 C7 110.98(7) . . ?
F13 C8 F12 109.06(8) . . ?
F13 C8 F14 108.96(8) . . ?
F14 C8 C7 108.70(7) . . ?
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
As1 F15 1.7142(5) . ?
As1 F16 1.7162(6) . ?
As1 F17 1.7217(5) . ?
As1 F18 1.7231(5) . ?
As1 F19 1.7276(6) . ?
As1 F20 1.7294(5) . ?
C1 N1 1.2942(10) . ?
C1 O1 1.2652(9) . ?
C1 C2 1.5369(10) . ?
F1 C2 1.3459(9) . ?
N1 H1A 0.806(15) . ?
N1 H1B 0.844(15) . ?
O1 H1 1.06(2) . ?
C2 F2 1.3407(9) . ?
C2 C3 1.5504(12) . ?
N2 H2A 0.815(17) . ?
N2 H2B 0.857(17) . ?
N2 C5 1.3027(10) . ?
O2 H1 1.36(2) . ?
O2 C5 1.2459(9) . ?
C3 F3 1.3449(11) . ?
C3 C4 1.5465(12) . ?
C3 F4 1.3370(10) . ?
C4 F5 1.3170(11) . ?
C4 F6 1.3208(12) . ?
C4 F7 1.3242(11) . ?
C5 C6 1.5408(10) . ?
C6 C7 1.5465(11) . ?
C6 F8 1.3475(9) . ?
C6 F9 1.3469(8) . ?
C7 C8 1.5434(11) . ?
C7 F10 1.3426(9) . ?
C7 F11 1.3468(9) . ?
C8 F12 1.3255(11) . ?
C8 F13 1.3183(10) . ?
C8 F14 1.3301(10) . ?
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 F20 0.806(15) 2.103(14) 2.8485(9) 153.9(14) 2_566 yes
N1 H1B F16 0.844(15) 2.434(14) 3.0039(9) 125.5(12) 1_455 yes
N1 H1B F17 0.844(15) 2.295(15) 3.1046(9) 161.0(13) 1_455 yes
O1 H1 O2 1.06(2) 1.36(2) 2.4174(9) 172(2) . yes
N2 H2A F15 0.815(17) 2.349(16) 2.8168(9) 117.2(14) 2_556 yes
N2 H2A F18 0.815(17) 2.155(17) 2.9036(9) 152.7(15) 1_455 yes
N2 H2B F19 0.857(17) 2.096(17) 2.9464(9) 171.7(15) 2_656 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 55.14(9) . . . . ?
C1 C2 C3 C4 175.83(7) . . . . ?
C1 C2 C3 F4 -63.20(9) . . . . ?
F1 C2 C3 F3 -65.81(8) . . . . ?
F1 C2 C3 C4 54.88(9) . . . . ?
F1 C2 C3 F4 175.85(7) . . . . ?
N1 C1 C2 F1 7.13(10) . . . . ?
N1 C1 C2 F2 126.46(8) . . . . ?
N1 C1 C2 C3 -113.03(8) . . . . ?
O1 C1 C2 F1 -173.91(7) . . . . ?
O1 C1 C2 F2 -54.58(9) . . . . ?
O1 C1 C2 C3 65.93(9) . . . . ?
C2 C3 C4 F5 -61.10(11) . . . . ?
C2 C3 C4 F6 59.40(10) . . . . ?
C2 C3 C4 F7 178.76(8) . . . . ?
F2 C2 C3 F3 175.51(6) . . . . ?
F2 C2 C3 C4 -63.81(9) . . . . ?
F2 C2 C3 F4 57.17(9) . . . . ?
N2 C5 C6 C7 97.16(8) . . . . ?
N2 C5 C6 F8 -143.48(7) . . . . ?
N2 C5 C6 F9 -23.59(9) . . . . ?
O2 C5 C6 C7 -79.50(9) . . . . ?
O2 C5 C6 F8 39.86(9) . . . . ?
O2 C5 C6 F9 159.75(7) . . . . ?
F3 C3 C4 F5 59.36(10) . . . . ?
F3 C3 C4 F6 179.85(8) . . . . ?
F3 C3 C4 F7 -60.79(9) . . . . ?
F4 C3 C4 F5 176.68(8) . . . . ?
F4 C3 C4 F6 -62.82(10) . . . . ?
F4 C3 C4 F7 56.54(10) . . . . ?
C5 C6 C7 C8 -177.57(6) . . . . ?
C5 C6 C7 F10 61.07(8) . . . . ?
C5 C6 C7 F11 -56.56(8) . . . . ?
C6 C7 C8 F12 -59.50(9) . . . . ?
C6 C7 C8 F13 61.72(10) . . . . ?
C6 C7 C8 F14 -178.47(7) . . . . ?
F8 C6 C7 C8 62.85(8) . . . . ?
F8 C6 C7 F10 -58.51(8) . . . . ?
F8 C6 C7 F11 -176.14(6) . . . . ?
F9 C6 C7 C8 -55.74(9) . . . . ?
F9 C6 C7 F10 -177.10(6) . . . . ?
F9 C6 C7 F11 65.27(8) . . . . ?
F10 C7 C8 F12 62.23(9) . . . . ?
F10 C7 C8 F13 -176.54(7) . . . . ?
F10 C7 C8 F14 -56.73(9) . . . . ?
F11 C7 C8 F12 179.52(7) . . . . ?
F11 C7 C8 F13 -59.25(9) . . . . ?
F11 C7 C8 F14 60.56(9) . . . . ?
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
6.2067 -7.0379 -20.9187 -0.2205 -0.9191 0.3264
0.3324 14.0023 17.7507 0.1934 0.8144 0.5471
-5.6654 8.2030 21.4290 0.2267 0.9458 -0.2324
0.2484 -13.8271 -18.6139 -0.2021 -0.8503 -0.4859
6.9271 8.2771 7.6166 -0.1718 0.2455 0.9540
5.5806 9.0040 -15.1298 0.2822 -0.4134 0.8657
-7.0262 -8.0199 -7.5751 0.1851 -0.2370 -0.9537
-1.7969 2.0266 -28.1358 0.6078 -0.7902 -0.0793
0.8060 -3.3508 28.3087 -0.6082 0.7913 -0.0630
-8.2558 8.4254 -11.8623 0.8922 -0.0214 -0.4511
-0.0191 16.8362 -11.3382 0.7734 -0.0210 0.6336
-4.1842 15.7464 -13.7308 0.9786 -0.0252 0.2045
8.1347 -8.8935 12.0863 -0.9062 0.0219 0.4222
8.4802 4.0412 3.6458 -0.3342 0.0062 0.9425
2.0820 -16.7933 12.8574 -0.8978 0.0237 -0.4398
0.0528 -17.6949 -6.5149 -0.5210 -0.5479 -0.6545
8.7213 -8.7526 -8.7890 -0.5979 -0.6329 0.4918
-7.0555 -6.1196 13.1259 -0.0762 0.4401 -0.8947
-3.3828 3.2665 26.8680 -0.1460 0.9675 -0.2063
-5.5186 -10.7506 11.2229 -0.2845 0.2573 -0.9235
0.1858 -15.7945 14.8535 -0.8009 0.1463 -0.5806
-9.1175 9.2200 0.5902 0.7644 0.3975 -0.5076
-7.3392 14.8301 0.2705 0.8790 0.4583 -0.1312
0.0215 17.3910 8.0665 0.4820 0.5883 0.6493
-8.5860 8.3796 10.3448 0.5534 0.6708 -0.4938
-0.0068 -13.0000 20.0145 -0.7753 0.3644 -0.4964
