#------------------------------------------------------------------------------
#$Date: 2021-12-25 01:11:28 +0200 (Sat, 25 Dec 2021) $
#$Revision: 271624 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/94/7129479.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_7129479
loop_
_publ_author_name
'Mix, Andreas'
'Lamm, Jan-Hendrik'
'Schwabedissen, Jan'
'Gebel, Erich'
'Stammler, Georg'
'Mitzel, Norbert Werner'
_publ_section_title
;
 Monitoring dynamic pre-crystallization aggregation processes in solution
 by VT-DOSY NMR spectroscopy
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05925D
_journal_year                    2022
_chemical_formula_moiety         'C5 F4 I N, C7 H8'
_chemical_formula_sum            'C12 H8 F4 I N'
_chemical_formula_weight         369.09
_chemical_melting_point          287
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-05-06 deposited with the CCDC.	2021-12-24 downloaded from the CCDC.
;
_cell_angle_alpha                92.9070(14)
_cell_angle_beta                 94.961(2)
_cell_angle_gamma                94.097(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4116(3)
_cell_length_b                   7.88224(9)
_cell_length_c                   10.6922(2)
_cell_measurement_reflns_used    32146
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      36.6110
_cell_measurement_theta_min      3.1250
_cell_volume                     619.69(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_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      7.00 105.00   1.00   16.00    --   35.84  77.00-120.00   98
  2  ω     17.00 104.00   1.00   16.00    --   35.84  57.00  30.00   87
  3  ω     35.00 110.00   1.00   16.00    --   35.84 178.00-120.00   75
  4  ω     -4.00  22.00   1.00   16.00    --   35.84  97.00 -50.16   26
  5  ω     17.00 104.00   1.00   16.00    --   35.84  57.00 -30.00   87
  6  ω     35.00 110.00   1.00   16.00    --   35.84 178.00 -60.00   75
  7  ω     -2.00  25.00   1.00   16.00    --   35.84  95.00-175.00   27
  8  ω     14.00 106.00   1.00   16.00    --   35.84  38.00-120.00   92
  9  ω     35.00 110.00   1.00   16.00    --   35.84 178.00  60.00   75
 10  ω    -20.00  76.00   1.00   16.00    --   35.84 -99.00 120.00   96
 11  ω      7.00 105.00   1.00   16.00    --   35.84  77.00  60.00   98
 12  ω      7.00 105.00   1.00   16.00    --   35.84  77.00 120.00   98
 13  ω     34.00 111.00   1.00   16.00    --   35.84-178.00 120.00   77
 14  ω    -20.00  76.00   1.00   16.00    --   35.84 -99.00 -60.00   96
 15  ω    -33.00  54.00   1.00   16.00    --   35.84 -57.00   0.00   87
 16  ω     34.00 111.00   1.00   16.00    --   35.84-178.00 -30.00   77
 17  ω     17.00 104.00   1.00   16.00    --   35.84  57.00  60.00   87
 18  ω     17.00 104.00   1.00   16.00    --   35.84  57.00 150.00   87
 19  ω     -2.00 108.00   1.00   16.00    --   35.84  19.00  30.00  110
 20  ω     17.00 104.00   1.00   16.00    --   35.84  57.00-120.00   87
 21  ω     17.00 104.00   1.00   16.00    --   35.84  57.00 120.00   87
 22  ω     17.00 104.00   1.00   16.00    --   35.84  57.00 -90.00   87
 23  ω    -35.00 107.00   1.00   16.00    --   35.84   0.00-180.00  142
 24  ω    -35.00 107.00   1.00   16.00    --   35.84   0.00-150.00  142
 25  ω    -35.00 107.00   1.00   16.00    --   35.84   0.00-120.00  142
 26  ω    -35.00 107.00   1.00   16.00    --   35.84   0.00 -90.00  142
 27  ω     14.00 106.00   1.00   16.00    --   35.84  38.00  30.00   92
 28  ω    -35.00 107.00   1.00   16.00    --   35.84   0.00 -30.00  142
 29  ω    -35.00 107.00   1.00   16.00    --   35.84   0.00 -60.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0111710000
_diffrn_orient_matrix_UB_12      0.0028910000
_diffrn_orient_matrix_UB_13      0.0652728000
_diffrn_orient_matrix_UB_21      0.0955384000
_diffrn_orient_matrix_UB_22      0.0021664000
_diffrn_orient_matrix_UB_23      0.0136364000
_diffrn_orient_matrix_UB_31      0.0054139000
_diffrn_orient_matrix_UB_32      0.0902937000
_diffrn_orient_matrix_UB_33      0.0014047000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_av_unetI/netI     0.0083
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            68657
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.838
_diffrn_reflns_theta_min         2.595
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.614
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.15e (Rigaku Oxford Diffraction, 2015)
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    1.978
_exptl_crystal_description       cylindrically
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.624
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.354
_refine_diff_density_max         1.798
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         10787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0173
_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)+(0.0316P)²+0.1180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10641
_reflns_number_total             10787
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by -179.9950° 
 around [-0.07 1.00 -0.07] (reciprocal) or [0.00 1.00 0.00] (direct)
;
_cod_data_source_file            d1cc05925d2.cif
_cod_data_source_block           2_100K
_cod_database_code               7129479
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C11 H5 F5 I N'
_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.
;
_cell_oxdiff_angle_alpha         92.9070(14)
_cell_oxdiff_angle_beta          94.961(2)
_cell_oxdiff_angle_gamma         94.097(2)
_cell_oxdiff_length_a            7.4116(2)
_cell_oxdiff_length_b            7.88224(9)
_cell_oxdiff_length_c            10.6922(2)
_cell_oxdiff_measurement_reflns_used 32146
_cell_oxdiff_volume              619.69(3)
_shelx_estimated_absorpt_t_max   0.458
_shelx_estimated_absorpt_t_min   0.292
_diffrn_oxdiff_ac3_digest_frames
;
0148f493577466de9410b867f057a371d90276453df
;
_diffrn_oxdiff_ac3_digest_hkl
;
01c8878af9b9efdb0197887cfc9e152964e7cc
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11)
3.b Disordered Me refined as rotating group:
 C12(H12A,H12B,H12C,H12D,H12E,H12F)
;
_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 8.650
_oxdiff_exptl_absorpt_empirical_full_min 0.656
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
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
I1 I 1.00023(2) 0.28453(2) 0.75279(2) 0.01750(2) Uani 1 1 d . . . . .
F1 F 0.85434(12) 0.88316(12) 0.56150(8) 0.02423(15) Uani 1 1 d . . . . .
F2 F 0.83844(11) 0.53908(11) 0.55242(7) 0.02058(13) Uani 1 1 d . . . . .
F3 F 1.16469(10) 0.58544(11) 0.95537(7) 0.02002(13) Uani 1 1 d . . . . .
F4 F 1.15992(12) 0.92727(11) 0.94593(8) 0.02365(15) Uani 1 1 d . . . . .
N1 N 1.00749(14) 0.90238(12) 0.75394(10) 0.01718(15) Uani 1 1 d . . . . .
C1 C 0.92956(15) 0.80410(16) 0.65794(10) 0.01656(17) Uani 1 1 d . . . . .
C2 C 0.92237(14) 0.62844(14) 0.65320(10) 0.01454(16) Uani 1 1 d . . . . .
C3 C 1.00178(14) 0.54760(13) 0.75374(10) 0.01368(14) Uani 1 1 d . . . . .
C4 C 1.08436(14) 0.65166(14) 0.85473(10) 0.01427(16) Uani 1 1 d . . . . .
C5 C 1.08223(15) 0.82609(15) 0.84972(11) 0.01619(17) Uani 1 1 d . . . . .
C6 C 0.51492(15) 0.13919(17) 0.27680(11) 0.01957(19) Uani 1 1 d . . . . .
C7 C 0.56367(16) 0.28588(18) 0.35437(11) 0.02088(19) Uani 1 1 d . . . . .
H7 H 0.616757 0.275616 0.437489 0.025 Uiso 1 1 calc R . . . .
C8 C 0.53602(17) 0.44645(19) 0.31235(13) 0.0239(2) Uani 1 1 d . . . . .
H8 H 0.570420 0.544705 0.366655 0.029 Uiso 1 1 calc R . . . .
C9 C 0.45820(18) 0.4642(2) 0.19111(14) 0.0262(2) Uani 1 1 d . . . . .
H9 H 0.439104 0.574117 0.162235 0.031 Uiso 1 1 calc R . . . .
C10 C 0.40859(17) 0.3192(2) 0.11253(12) 0.0262(2) Uani 1 1 d . . . . .
H10 H 0.355095 0.330118 0.029617 0.031 Uiso 1 1 calc R . . . .
C11 C 0.43670(16) 0.1591(2) 0.15443(12) 0.0237(2) Uani 1 1 d . . . . .
H11 H 0.402628 0.061210 0.099678 0.028 Uiso 1 1 calc R . . . .
C12 C 0.5421(2) -0.0355(2) 0.32125(16) 0.0304(3) Uani 1 1 d . . . . .
H12A H 0.492064 -0.046909 0.402545 0.037 Uiso 0.28(2) 1 calc GR . P . .
H12B H 0.672232 -0.052351 0.330502 0.037 Uiso 0.28(2) 1 calc GR . P . .
H12C H 0.479878 -0.121237 0.259728 0.037 Uiso 0.28(2) 1 calc GR . P . .
H12D H 0.604052 -0.100089 0.259305 0.037 Uiso 0.72(2) 1 calc GR . P . .
H12E H 0.423884 -0.094647 0.331348 0.037 Uiso 0.72(2) 1 calc GR . P . .
H12F H 0.616238 -0.025761 0.402122 0.037 Uiso 0.72(2) 1 calc GR . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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 1 0 0.2951
8 0 8 0.1950
-8 0 -8 0.1950
11 -1 -1 0.1885
0 -1 0 0.2951
-11 1 1 0.1885
-9 1 10 0.1983
-4 0 -13 0.1967
4 0 13 0.1967
10 0 -7 0.1869
-10 0 7 0.1869
-6 0 13 0.1770
6 0 -13 0.1770
0 0 15 0.1770
0 0 -15 0.1770
7 -1 11 0.1787
-7 0 -11 0.1951
9 -1 -10 0.1983
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
C5 N1 C1 117.10(10) . . ?
F1 C1 C2 119.70(10) . . ?
N1 C1 F1 116.45(11) . . ?
N1 C1 C2 123.85(10) . . ?
F2 C2 C1 119.67(10) . . ?
F2 C2 C3 121.12(10) . . ?
C1 C2 C3 119.21(9) . . ?
C2 C3 I1 121.58(8) . . ?
C2 C3 C4 116.80(10) . . ?
C4 C3 I1 121.61(8) . . ?
F3 C4 C3 121.08(10) . . ?
F3 C4 C5 119.88(9) . . ?
C5 C4 C3 119.04(10) . . ?
F4 C5 C4 119.71(10) . . ?
N1 C5 F4 116.29(10) . . ?
N1 C5 C4 124.00(10) . . ?
C7 C6 C11 117.88(12) . . ?
C7 C6 C12 121.86(12) . . ?
C11 C6 C12 120.25(13) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.20(12) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.30(13) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.23(14) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.42(12) . . ?
C11 C10 H10 119.8 . . ?
C6 C11 H11 119.5 . . ?
C10 C11 C6 120.97(13) . . ?
C10 C11 H11 119.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
C6 C12 H12D 109.5 . . ?
C6 C12 H12E 109.5 . . ?
C6 C12 H12F 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12A C12 H12D 141.1 . . ?
H12A C12 H12E 56.3 . . ?
H12A C12 H12F 56.3 . . ?
H12B C12 H12C 109.5 . . ?
H12B C12 H12D 56.3 . . ?
H12B C12 H12E 141.1 . . ?
H12B C12 H12F 56.3 . . ?
H12C C12 H12D 56.3 . . ?
H12C C12 H12E 56.3 . . ?
H12C C12 H12F 141.1 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
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
I1 C3 2.0723(10) . ?
F1 C1 1.3334(13) . ?
F2 C2 1.3374(12) . ?
F3 C4 1.3325(12) . ?
F4 C5 1.3322(13) . ?
N1 C1 1.3192(15) . ?
N1 C5 1.3150(15) . ?
C1 C2 1.3800(17) . ?
C2 C3 1.3863(15) . ?
C3 C4 1.3919(14) . ?
C4 C5 1.3798(17) . ?
C6 C7 1.3952(18) . ?
C6 C11 1.4054(17) . ?
C6 C12 1.501(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.3906(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(2) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
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
I1 C3 C4 F3 -0.49(14) . . . . ?
I1 C3 C4 C5 179.55(8) . . . . ?
F1 C1 C2 F2 -0.66(15) . . . . ?
F1 C1 C2 C3 179.69(10) . . . . ?
F2 C2 C3 I1 1.28(14) . . . . ?
F2 C2 C3 C4 -179.41(9) . . . . ?
F3 C4 C5 F4 -0.30(15) . . . . ?
F3 C4 C5 N1 179.45(11) . . . . ?
N1 C1 C2 F2 179.20(11) . . . . ?
N1 C1 C2 C3 -0.44(17) . . . . ?
C1 N1 C5 F4 -179.86(11) . . . . ?
C1 N1 C5 C4 0.39(16) . . . . ?
C1 C2 C3 I1 -179.07(8) . . . . ?
C1 C2 C3 C4 0.23(15) . . . . ?
C2 C3 C4 F3 -179.79(9) . . . . ?
C2 C3 C4 C5 0.24(15) . . . . ?
C3 C4 C5 F4 179.67(10) . . . . ?
C3 C4 C5 N1 -0.59(17) . . . . ?
C5 N1 C1 F1 180.00(11) . . . . ?
C5 N1 C1 C2 0.13(16) . . . . ?
C6 C7 C8 C9 0.12(19) . . . . ?
C7 C6 C11 C10 -0.17(18) . . . . ?
C7 C8 C9 C10 -0.05(19) . . . . ?
C8 C9 C10 C11 -0.1(2) . . . . ?
C9 C10 C11 C6 0.2(2) . . . . ?
C11 C6 C7 C8 -0.01(17) . . . . ?
C12 C6 C7 C8 -179.36(12) . . . . ?
C12 C6 C11 C10 179.18(13) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5036 32598 23378 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4964 32613 23378 nmt -1.0001 -0.1348 0.0001 0.0002 1.0000 -0.0001 0.0001
-0.1371 -0.9998
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
-0.0017 0.9949 0.0011 0.0030 0.0020 0.0898
7.9838 -0.0285 7.9813 0.4317 0.8715 0.0519
-7.9838 0.0285 -7.9813 -0.4317 -0.8715 -0.0519
10.9163 -1.0398 -0.8739 -0.1820 1.0288 -0.0360
0.0017 -0.9949 -0.0011 -0.0030 -0.0020 -0.0898
-10.9163 1.0398 0.8739 0.1820 -1.0288 0.0360
-8.8836 1.0359 9.7801 0.7406 -0.7131 0.0592
-4.0392 0.0100 -12.8760 -0.7953 -0.5615 -0.0390
4.0392 -0.0100 12.8760 0.7953 0.5615 0.0390
9.8904 -0.0436 -6.8068 -0.5549 0.8520 0.0400
-9.8904 0.0436 6.8068 0.5549 -0.8520 -0.0400
-5.8880 0.0303 12.7720 0.8995 -0.3883 -0.0112
5.8880 -0.0303 -12.7720 -0.8995 0.3883 0.0112
0.0788 0.0070 14.8089 0.9658 0.2095 0.0219
-0.0788 -0.0070 -14.8089 -0.9658 -0.2095 -0.0219
7.0085 -1.0180 10.9316 0.6323 0.8164 -0.0386
-7.0068 0.0231 -10.9327 -0.6353 -0.8185 -0.0512
8.8836 -1.0359 -9.7801 -0.7406 0.7131 -0.0592
