#------------------------------------------------------------------------------
#$Date: 2025-06-12 03:06:55 +0200 (Thu 12 de Jun de 2025) $
#$Revision: 300056 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/05/7250549.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_7250549
loop_
_publ_author_name
'Lai, Joshua'
'Gladden-Bennett, Evelyn F.'
'Shimizu, Karina'
'Elstone, Naomi'
'Tanner, Theo'
'Demé, Bruno'
'Whitwood, Adrian Charles'
'Shimizu, Seishi'
'Lopes, José N.C'
'Slattery, John M.'
'Bruce, Duncan W.'
_publ_section_title
;
 To Mix or Not to Mix: Charge and Polarity Effects on Alkyl/Fluoroalkyl
 Compound Miscibility§
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D5CP01737H
_journal_year                    2025
_chemical_formula_moiety         'C13 H7 F17 N2'
_chemical_formula_sum            'C13 H7 F17 N2'
_chemical_formula_weight         514.21
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-01-16 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.232(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.1835(5)
_cell_length_b                   5.56120(10)
_cell_length_c                   10.3336(2)
_cell_measurement_reflns_used    8505
_cell_measurement_temperature    110.00(14)
_cell_measurement_theta_max      76.5770
_cell_measurement_theta_min      8.0890
_cell_volume                     1731.80(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -41.00   0.50    3.00    --  -47.17-178.00  30.00  154
  2  ω   -118.00 -32.00   0.50    3.00    --  -47.17 -57.00  30.00  172
  3  ω    -54.00 -18.00   0.50    3.00    --  -47.17  37.00-180.00   72
  4  ω     27.00  53.00   0.50    3.00    --   47.17 -37.00 -60.00   52
  5  ω     40.00  93.00   0.50    3.00    --   47.17  37.00 -90.00  106
  6  ω    -24.00  21.00   0.50    3.00    --   47.17 -37.00 -60.00   90
  7  ω    -18.00   8.00   0.50    3.00    --   47.17 -57.00-120.00   52
  8  ω     13.00  62.00   0.50    3.00    --   47.17 -57.00-120.00   98
  9  ω     93.00 175.00   0.50   12.00    --  107.75  57.00 -90.00  164
 10  ω    135.00 177.00   0.50   12.00    --  107.75  19.00  90.00   84
 11  ω     60.00 104.00   0.50   12.00    --  107.75-125.00  90.00   88
 12  ω     39.00  90.00   0.50   12.00    --  107.75 -99.00 150.00  102
 13  ω     39.00  65.00   0.50   12.00    --  107.75 -77.00-150.00   52
 14  ω     94.00 177.00   0.50   12.00    --  107.75  57.00-120.00  166
 15  ω     39.00 108.00   0.50   12.00    --  107.75 -19.00  90.00  138
 16  ω     61.00 106.00   0.50   12.00    --  107.75 -99.00 120.00   90
 17  ω     43.00 119.00   0.50   12.00    --  107.75 -57.00 -60.00  152
 18  ω     75.00 102.00   0.50   12.00    --  107.75 -99.00 -30.00   54
 19  ω     37.00  69.00   0.50   12.00    --  107.75 -99.00 -30.00   64
 20  ω     43.00  77.00   0.50   12.00    --  107.75-125.00 -30.00   68
 21  ω     71.00 109.00   0.50   12.00    --  107.75-125.00  60.00   76
 22  ω     95.00 121.00   0.50   12.00    --  107.75  19.00  90.00   52
 23  ω     49.00 102.00   0.50   12.00    --  107.75 -99.00-150.00  106
 24  ω    100.00 125.00   0.50   12.00    --  107.75 -77.00-150.00   50
 25  ω     38.00 147.00   0.50   12.00    --  107.75   0.00  60.00  218
 26  ω     69.00 105.00   0.50   12.00    --  107.75 -99.00-120.00   72
 27  ω     38.00  70.00   0.50   12.00    --  107.75 -99.00  90.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0273385000
_diffrn_orient_matrix_UB_12      0.2327380000
_diffrn_orient_matrix_UB_13      0.0179183000
_diffrn_orient_matrix_UB_21      -0.0403717000
_diffrn_orient_matrix_UB_22      0.1482118000
_diffrn_orient_matrix_UB_23      -0.0514780000
_diffrn_orient_matrix_UB_31      -0.0154004000
_diffrn_orient_matrix_UB_32      0.0248908000
_diffrn_orient_matrix_UB_33      0.1389669000
_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  0.0392
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13768
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.000
_diffrn_reflns_theta_min         4.402
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
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    1.972
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0809
_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)+(0.1171P)²+4.9319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2490
_refine_ls_wR_factor_ref         0.2506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3319
_reflns_number_total             3550
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cp01737h3.cif
_cod_data_source_block           dwb23011
_cod_database_code               7250549
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C13 H7 F17 N2'
_chemical_oxdiff_usercomment     'Joshua Lai JL-096-1'
_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   0.754
_shelx_estimated_absorpt_t_min   0.410
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C1(H1)
;
_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 2.424
_oxdiff_exptl_absorpt_empirical_full_min 0.550
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
F2 F 0.85035(8) 0.5619(6) 0.6213(2) 0.0455(7) Uani 1 1 d . . . . .
F1 F 0.83309(8) 0.2277(4) 0.7142(3) 0.0436(7) Uani 1 1 d . . . . .
F3 F 0.76605(8) 0.4781(6) 0.8343(2) 0.0499(8) Uani 1 1 d . . . . .
F4 F 0.78087(9) 0.7853(4) 0.7136(3) 0.0480(7) Uani 1 1 d . . . . .
F7 F 0.69196(9) 0.6168(6) 0.7077(3) 0.0534(8) Uani 1 1 d . . . . .
F11 F 0.61765(9) 0.7024(6) 0.5620(3) 0.0560(9) Uani 1 1 d . . . . .
F8 F 0.71086(9) 0.7639(5) 0.5252(3) 0.0524(8) Uani 1 1 d . . . . .
F12 F 0.63809(9) 0.6730(6) 0.3659(3) 0.0515(8) Uani 1 1 d . . . . .
F17 F 0.53947(9) 0.7251(6) 0.4089(3) 0.0533(8) Uani 1 1 d . . . . .
F15 F 0.56170(9) 0.5668(6) 0.2353(3) 0.0535(8) Uani 1 1 d . . . . .
F10 F 0.68796(9) 0.3040(6) 0.4177(3) 0.0577(9) Uani 1 1 d . . . . .
F6 F 0.77265(9) 0.4579(7) 0.4999(3) 0.0615(10) Uani 1 1 d . . . . .
F9 F 0.65739(9) 0.2329(5) 0.5990(4) 0.0611(10) Uani 1 1 d . . . . .
F5 F 0.74603(10) 0.2067(5) 0.6352(4) 0.0652(11) Uani 1 1 d . . . . .
F14 F 0.59982(10) 0.2011(5) 0.3642(4) 0.0622(9) Uani 1 1 d . . . . .
F16 F 0.51424(9) 0.3844(6) 0.3455(3) 0.0595(9) Uani 1 1 d . . . . .
N2 N 0.92972(10) 0.5350(6) 0.9704(3) 0.0249(6) Uani 1 1 d . . . . .
F13 F 0.57019(10) 0.3130(8) 0.5422(3) 0.0698(11) Uani 1 1 d . . . . .
N1 N 0.95415(11) 0.5296(6) 1.1766(3) 0.0318(7) Uani 1 1 d . . . . .
C6 C 0.83175(13) 0.4705(7) 0.7272(4) 0.0270(8) Uani 1 1 d . . . . .
C7 C 0.78237(13) 0.5451(7) 0.7222(4) 0.0272(8) Uani 1 1 d . . . . .
C4 C 0.90565(13) 0.4625(7) 0.8513(3) 0.0287(8) Uani 1 1 d . . . . .
H4A H 0.906318 0.285053 0.843710 0.034 Uiso 1 1 calc R U . . .
H4B H 0.920302 0.530974 0.776290 0.034 Uiso 1 1 calc R U . . .
C9 C 0.70598(13) 0.5613(7) 0.5923(4) 0.0280(8) Uani 1 1 d . . . . .
C2 C 0.95527(12) 0.7385(7) 0.9903(4) 0.0280(8) Uani 1 1 d . . . . .
H2 H 0.961268 0.858828 0.928387 0.034 Uiso 1 1 calc R U . . .
C3 C 0.93030(13) 0.4180(7) 1.0849(4) 0.0308(8) Uani 1 1 d . . . . .
H3 H 0.915112 0.271060 1.097754 0.037 Uiso 1 1 calc R U . . .
C5 C 0.85751(13) 0.5480(7) 0.8487(4) 0.0303(8) Uani 1 1 d . . . . .
H5A H 0.843150 0.482295 0.924888 0.036 Uiso 1 1 calc R U . . .
H5B H 0.856944 0.725665 0.854814 0.036 Uiso 1 1 calc R U . . .
C1 C 0.97017(13) 0.7312(8) 1.1174(4) 0.0302(8) Uani 1 1 d . . . . .
H1 H 0.988901 0.848393 1.159098 0.036 Uiso 1 1 calc R U . . .
C10 C 0.67002(13) 0.4044(7) 0.5197(4) 0.0298(8) Uani 1 1 d . . . . .
C11 C 0.62833(13) 0.5477(7) 0.4698(4) 0.0295(8) Uani 1 1 d . . . . .
C8 C 0.75210(13) 0.4378(7) 0.6111(4) 0.0304(8) Uani 1 1 d . . . . .
C12 C 0.58728(14) 0.3898(8) 0.4341(4) 0.0369(9) Uani 1 1 d . . . . .
C13 C 0.54991(14) 0.5206(9) 0.3531(4) 0.0381(9) 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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 1 0.1193
-1 -2 2 0.1475
1 0 -1 0.1242
-1 0 0 0.0258
1 0 0 0.1016
-1 0 1 0.0898
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 N2 C4 127.1(3) . . ?
C3 N2 C4 126.2(3) . . ?
C3 N2 C2 106.6(3) . . ?
C3 N1 C1 104.8(3) . . ?
F2 C6 F1 106.1(3) . . ?
F2 C6 C7 108.4(3) . . ?
F2 C6 C5 110.4(3) . . ?
F1 C6 C7 107.3(3) . . ?
F1 C6 C5 110.5(3) . . ?
C5 C6 C7 113.8(3) . . ?
F3 C7 F4 108.8(3) . . ?
F3 C7 C6 107.4(3) . . ?
F3 C7 C8 107.7(3) . . ?
F4 C7 C6 107.4(3) . . ?
F4 C7 C8 108.6(3) . . ?
C6 C7 C8 116.7(3) . . ?
N2 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 . . ?
N2 C4 C5 111.0(3) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
F7 C9 F8 108.7(3) . . ?
F7 C9 C10 108.4(3) . . ?
F7 C9 C8 108.6(3) . . ?
F8 C9 C10 108.6(3) . . ?
F8 C9 C8 108.3(3) . . ?
C10 C9 C8 114.1(3) . . ?
N2 C2 H2 127.2 . . ?
C1 C2 N2 105.7(3) . . ?
C1 C2 H2 127.2 . . ?
N2 C3 H3 123.7 . . ?
N1 C3 N2 112.6(4) . . ?
N1 C3 H3 123.7 . . ?
C6 C5 C4 111.9(3) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N1 C1 H1 124.8 . . ?
C2 C1 N1 110.3(3) . . ?
C2 C1 H1 124.8 . . ?
F10 C10 C9 108.2(3) . . ?
F10 C10 C11 108.0(3) . . ?
F9 C10 F10 109.3(4) . . ?
F9 C10 C9 108.9(3) . . ?
F9 C10 C11 108.6(3) . . ?
C9 C10 C11 113.8(3) . . ?
F11 C11 C10 108.5(3) . . ?
F11 C11 C12 108.2(3) . . ?
F12 C11 F11 108.2(4) . . ?
F12 C11 C10 109.0(3) . . ?
F12 C11 C12 108.5(3) . . ?
C12 C11 C10 114.3(3) . . ?
F6 C8 C7 108.8(3) . . ?
F6 C8 C9 108.0(3) . . ?
F5 C8 F6 108.5(4) . . ?
F5 C8 C7 108.5(3) . . ?
F5 C8 C9 108.7(3) . . ?
C7 C8 C9 114.2(3) . . ?
F14 C12 C11 109.0(3) . . ?
F14 C12 C13 107.2(4) . . ?
F13 C12 F14 109.6(4) . . ?
F13 C12 C11 109.1(4) . . ?
F13 C12 C13 107.5(3) . . ?
C11 C12 C13 114.3(4) . . ?
F17 C13 C12 110.7(4) . . ?
F15 C13 F17 108.6(4) . . ?
F15 C13 F16 108.7(4) . . ?
F15 C13 C12 111.5(4) . . ?
F16 C13 F17 107.9(4) . . ?
F16 C13 C12 109.4(4) . . ?
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
F2 C6 1.356(4) . ?
F1 C6 1.358(4) . ?
F3 C7 1.337(4) . ?
F4 C7 1.339(4) . ?
F7 C9 1.325(5) . ?
F11 C11 1.336(5) . ?
F8 C9 1.335(5) . ?
F12 C11 1.327(5) . ?
F17 C13 1.321(6) . ?
F15 C13 1.312(5) . ?
F10 C10 1.335(5) . ?
F6 C8 1.341(5) . ?
F9 C10 1.327(5) . ?
F5 C8 1.323(5) . ?
F14 C12 1.341(6) . ?
F16 C13 1.315(5) . ?
N2 C4 1.451(4) . ?
N2 C2 1.378(5) . ?
N2 C3 1.349(5) . ?
F13 C12 1.327(5) . ?
N1 C3 1.313(5) . ?
N1 C1 1.378(5) . ?
C6 C7 1.545(5) . ?
C6 C5 1.503(5) . ?
C7 C8 1.546(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.528(5) . ?
C9 C10 1.552(5) . ?
C9 C8 1.555(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.365(5) . ?
C3 H3 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C1 H1 0.9500 . ?
C10 C11 1.553(5) . ?
C11 C12 1.546(6) . ?
C12 C13 1.547(6) . ?
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
F2 C6 C7 F3 -172.8(3) . . . . ?
F2 C6 C7 F4 -55.9(4) . . . . ?
F2 C6 C7 C8 66.2(4) . . . . ?
F2 C6 C5 C4 -60.0(4) . . . . ?
F1 C6 C7 F3 73.0(4) . . . . ?
F1 C6 C7 F4 -170.1(3) . . . . ?
F1 C6 C7 C8 -48.0(4) . . . . ?
F1 C6 C5 C4 57.1(4) . . . . ?
F3 C7 C8 F6 -166.9(3) . . . . ?
F3 C7 C8 F5 -49.1(4) . . . . ?
F3 C7 C8 C9 72.3(4) . . . . ?
F4 C7 C8 F6 75.3(4) . . . . ?
F4 C7 C8 F5 -166.8(3) . . . . ?
F4 C7 C8 C9 -45.4(5) . . . . ?
F7 C9 C10 F10 -166.1(3) . . . . ?
F7 C9 C10 F9 -47.4(4) . . . . ?
F7 C9 C10 C11 73.8(4) . . . . ?
F7 C9 C8 F6 -158.8(3) . . . . ?
F7 C9 C8 F5 83.6(4) . . . . ?
F7 C9 C8 C7 -37.7(5) . . . . ?
F11 C11 C12 F14 -166.4(3) . . . . ?
F11 C11 C12 F13 -46.7(5) . . . . ?
F11 C11 C12 C13 73.6(5) . . . . ?
F8 C9 C10 F10 76.0(4) . . . . ?
F8 C9 C10 F9 -165.3(3) . . . . ?
F8 C9 C10 C11 -44.1(4) . . . . ?
F8 C9 C8 F6 -40.9(4) . . . . ?
F8 C9 C8 F5 -158.5(4) . . . . ?
F8 C9 C8 C7 80.2(4) . . . . ?
F12 C11 C12 F14 76.4(4) . . . . ?
F12 C11 C12 F13 -163.9(4) . . . . ?
F12 C11 C12 C13 -43.5(5) . . . . ?
F10 C10 C11 F11 -162.3(3) . . . . ?
F10 C10 C11 F12 -44.7(4) . . . . ?
F10 C10 C11 C12 76.8(4) . . . . ?
F9 C10 C11 F11 79.2(4) . . . . ?
F9 C10 C11 F12 -163.1(4) . . . . ?
F9 C10 C11 C12 -41.6(5) . . . . ?
F14 C12 C13 F17 -172.5(4) . . . . ?
F14 C12 C13 F15 -51.5(5) . . . . ?
F14 C12 C13 F16 68.8(5) . . . . ?
N2 C4 C5 C6 -178.9(3) . . . . ?
N2 C2 C1 N1 -0.5(4) . . . . ?
F13 C12 C13 F17 69.7(5) . . . . ?
F13 C12 C13 F15 -169.3(4) . . . . ?
F13 C12 C13 F16 -49.0(5) . . . . ?
C6 C7 C8 F6 -46.2(5) . . . . ?
C6 C7 C8 F5 71.7(4) . . . . ?
C6 C7 C8 C9 -166.9(3) . . . . ?
C7 C6 C5 C4 177.9(3) . . . . ?
C4 N2 C2 C1 178.6(3) . . . . ?
C4 N2 C3 N1 -178.4(3) . . . . ?
C9 C10 C11 F11 -42.1(4) . . . . ?
C9 C10 C11 F12 75.5(4) . . . . ?
C9 C10 C11 C12 -163.0(3) . . . . ?
C2 N2 C4 C5 -94.2(4) . . . . ?
C2 N2 C3 N1 -0.1(5) . . . . ?
C3 N2 C4 C5 83.8(5) . . . . ?
C3 N2 C2 C1 0.3(4) . . . . ?
C3 N1 C1 C2 0.5(5) . . . . ?
C5 C6 C7 F3 -49.6(4) . . . . ?
C5 C6 C7 F4 67.3(4) . . . . ?
C5 C6 C7 C8 -170.6(3) . . . . ?
C1 N1 C3 N2 -0.3(5) . . . . ?
C10 C9 C8 F6 80.1(4) . . . . ?
C10 C9 C8 F5 -37.4(5) . . . . ?
C10 C9 C8 C7 -158.7(3) . . . . ?
C10 C11 C12 F14 -45.4(5) . . . . ?
C10 C11 C12 F13 74.3(4) . . . . ?
C10 C11 C12 C13 -165.4(4) . . . . ?
C11 C12 C13 F17 -51.5(5) . . . . ?
C11 C12 C13 F15 69.5(5) . . . . ?
C11 C12 C13 F16 -170.2(4) . . . . ?
C8 C9 C10 F10 -44.9(5) . . . . ?
C8 C9 C10 F9 73.8(4) . . . . ?
C8 C9 C10 C11 -165.0(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
-1.9944 0.9991 1.0012 0.1960 0.1771 0.1947
-0.9665 -1.9984 1.9999 -0.4557 -0.3601 0.2431
0.9890 -0.0001 -1.0003 0.0091 0.0116 -0.1542
-0.9993 -0.0003 0.0010 -0.0274 0.0402 0.0155
0.9993 0.0003 -0.0010 0.0274 -0.0402 -0.0155
-0.9890 0.0001 1.0003 -0.0091 -0.0116 0.1542
