#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:00:11 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269695 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/33/7243334.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_7243334
loop_
_publ_author_name
'Peloquin, Andrew J.'
'McMillen, Colin D.'
'Pennington, William T.'
_publ_section_title
;
 One dimensional halogen bond design: Br⋯N versus I⋯N with
 fluoroarenes
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6098
_journal_page_last               6106
_journal_paper_doi               10.1039/D1CE00864A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C6 F4 I2, C7 H10 N2'
_chemical_formula_sum            'C13 H10 F4 I2 N2'
_chemical_formula_weight         524.040
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-27 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                97.062(1)
_cell_angle_beta                 95.417(1)
_cell_angle_gamma                110.587(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7759(2)
_cell_length_b                   9.1295(2)
_cell_length_c                   11.6480(1)
_cell_measurement_reflns_used    29132
_cell_measurement_temperature    106(8)
_cell_measurement_theta_max      29.1090
_cell_measurement_theta_min      1.7690
_cell_volume                     759.74(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      106(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  89.00   0.50    0.55    --   14.30  13.00  54.00  214
  2  ω      2.00  83.00   0.50    0.55    --   14.30  30.00 -90.00  162
  3  ω      2.00  83.00   0.50    0.55    --   14.30  30.00-180.00  162
  4  ω     -3.00  82.00   0.50    0.55    --   14.30  45.00 -90.00  170
  5  ω     -8.00  82.00   0.50    0.55    --   14.30  61.00  60.00  180
  6  ω    -13.00  83.00   0.50    0.55    --   14.30  77.00-150.00  192
  7  ω    -28.00  53.00   0.50    0.55    --  -15.63  30.00-150.00  162
  8  ω    -33.00  52.00   0.50    0.55    --  -15.63  45.00 -60.00  170
  9  ω    -45.00  59.00   0.50    0.55    --  -15.63  13.00  54.00  208
 10  ω      9.00  65.00   0.50    0.55    --   14.30-125.00 -90.00  112
 11  ω      9.00  65.00   0.50    0.55    --   14.30-125.00-180.00  112
 12  ω    -38.00  17.00   0.50    0.55    --  -15.63 -94.00-150.00  110
 13  ω    -38.00  17.00   0.50    0.55    --  -15.63 -94.00 -90.00  110
 14  ω    -38.00  17.00   0.50    0.55    --  -15.63 -94.00 -60.00  110
 15  ω      9.00  65.00   0.50    0.55    --   14.30-125.00  60.00  112
 16  ω      9.00  65.00   0.50    0.55    --   14.30-125.00 150.00  112
 17  ω    -38.00  17.00   0.50    0.55    --  -15.63 -94.00 120.00  110
 18  ω    -38.00  17.00   0.50    0.55    --  -15.63 -94.00  90.00  110
 19  ω    -38.00  17.00   0.50    0.55    --  -15.63 -94.00 -30.00  110
 20  ω    -38.00  17.00   0.50    0.55    --  -15.63 -94.00  60.00  110
 21  ω    -53.00  37.00   0.50    0.55    --   14.30 -61.00 150.00  180
 22  ω    -53.00  29.00   0.50    0.55    --   14.30 -45.00  30.00  164
 23  ω    -54.00  14.00   0.50    0.55    --   14.30 -30.00-120.00  136
 24  ω    -54.00  14.00   0.50    0.55    --   14.30 -30.00-150.00  136
 25  ω    -54.00  14.00   0.50    0.55    --   14.30 -30.00-180.00  136
 26  ω    -61.00   2.00   0.50    0.55    --   14.30 -13.00-117.00  126
 27  ω    -54.00  14.00   0.50    0.55    --   14.30 -30.00 -30.00  136
 28  ω    -60.00   3.00   0.50    0.55    --   14.30 -15.00  60.00  126
 29  ω    -53.00  29.00   0.50    0.55    --   14.30 -45.00 120.00  164
 30  ω    -60.00   3.00   0.50    0.55    --   14.30 -15.00 -60.00  126
 31  ω    -62.00  90.00   0.50    0.55    --   14.30   0.00-180.00  304
 32  ω    -60.00   3.00   0.50    0.55    --   14.30 -15.00 -30.00  126
 33  ω    -82.00   2.00   0.50    0.55    --  -15.63 -45.00 120.00  168
 34  ω    -82.00   2.00   0.50    0.55    --  -15.63 -45.00  30.00  168
 35  ω    -82.00   2.00   0.50    0.55    --  -15.63 -45.00-120.00  168
 36  ω    -83.00   7.00   0.50    0.55    --  -15.63 -61.00-180.00  180
 37  ω    -83.00   7.00   0.50    0.55    --  -15.63 -61.00   0.00  180
 38  ω    -84.00  -3.00   0.50    0.55    --  -15.63 -30.00-120.00  162
 39  ω    -82.00   2.00   0.50    0.55    --  -15.63 -45.00 -90.00  168
 40  ω    -82.00   2.00   0.50    0.55    --  -15.63 -45.00  60.00  168
 41  ω    -90.00   2.00   0.50    0.55    --  -15.63 -13.00-117.00  184
 42  ω    -66.00  -9.00   0.50    0.55    --  -15.63 125.00 -60.00  114
 43  ω    -66.00  -9.00   0.50    0.55    --  -15.63 125.00-150.00  114
 44  ω    -66.00  -9.00   0.50    0.55    --  -15.63 125.00-120.00  114
 45  ω    -66.00  -9.00   0.50    0.55    --  -15.63 125.00   0.00  114
 46  ω    -66.00  -9.00   0.50    0.55    --  -15.63 125.00  60.00  114
 47  ω    -66.00  -9.00   0.50    0.55    --  -15.63 125.00 120.00  114
 48  ω    -66.00  -9.00   0.50    0.55    --  -15.63 125.00 150.00  114
 49  ω    -78.00 -19.00   0.50    0.55    --  -15.63 143.00  23.12  118
 50  ω    -66.00  -9.00   0.50    0.55    --  -15.63 125.00 -30.00  114
 51  ω    -76.00 -17.00   0.50    0.55    --  -15.63 140.00-108.95  118
 52  ω    -66.00  -9.00   0.50    0.55    --  -15.63 125.00-180.00  114
 53  ω    -78.00 -19.00   0.50    0.55    --  -15.63 143.00 -85.75  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0688070000
_diffrn_orient_matrix_UB_12      0.0334175000
_diffrn_orient_matrix_UB_13      -0.0093233000
_diffrn_orient_matrix_UB_21      -0.0697270000
_diffrn_orient_matrix_UB_22      -0.0727842000
_diffrn_orient_matrix_UB_23      0.0054643000
_diffrn_orient_matrix_UB_31      0.0105594000
_diffrn_orient_matrix_UB_32      0.0259324000
_diffrn_orient_matrix_UB_33      0.0610964000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            53237
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9984
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.78
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.175
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
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_density_diffrn    2.291
_exptl_crystal_description       plate
_exptl_crystal_F_000             486.693
_exptl_crystal_size_max          0.537
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.153
_refine_diff_density_max         1.4394
_refine_diff_density_min         -1.4836
_refine_diff_density_rms         0.1904
_refine_ls_d_res_high            0.7965
_refine_ls_d_res_low             11.4321
_refine_ls_goodness_of_fit_ref   1.2580
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    14
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2580
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+0.3949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.1058
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2819
_reflns_number_total             3146
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ce00864a2.cif
_cod_data_source_block           I2F4bz_235Me3pyrz
_cod_depositor_comments
'Adding full bibliography for 7243307--7243335.cif.'
_cod_database_code               7243334
_chemical_oxdiff_formula         (I2F4C6)(N2C7H10)
_chemical_oxdiff_usercomment     (Br2F4Bz)(Me3pyrz)
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C10(H10)
1.b Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C13(H13a,H13b,H13c)
;
_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 1.870
_oxdiff_exptl_absorpt_empirical_full_min 0.627
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
I1 I 0.25879(4) 0.41146(3) 0.30398(2) 0.02150(13) Uani 1.000000 .
I2 I 0.24331(4) -0.01592(3) 0.76560(2) 0.02049(13) Uani 1.000000 .
F1 F 0.5465(4) 0.2717(4) 0.4188(2) 0.0287(6) Uani 1.000000 .
F2 F 0.5439(4) 0.1139(3) 0.5962(2) 0.0252(6) Uani 1.000000 .
F3 F -0.0372(4) 0.1402(3) 0.6611(2) 0.0274(6) Uani 1.000000 .
F4 F -0.0276(4) 0.3090(3) 0.4891(2) 0.0263(6) Uani 1.000000 .
C1 C 0.2586(6) 0.2929(5) 0.4472(4) 0.0202(9) Uani 1.000000 .
C2 C 0.4011(6) 0.2400(5) 0.4778(4) 0.0194(9) Uani 1.000000 .
C3 C 0.3978(6) 0.1570(5) 0.5691(4) 0.0201(9) Uani 1.000000 .
C4 C 0.2525(6) 0.1218(5) 0.6336(4) 0.0185(9) Uani 1.000000 .
C5 C 0.1090(6) 0.1734(5) 0.6021(4) 0.0203(9) Uani 1.000000 .
C6 C 0.1147(6) 0.2595(5) 0.5128(4) 0.0205(9) Uani 1.000000 .
N1 N 0.2492(5) 0.5753(5) 0.1059(3) 0.0225(8) Uani 1.000000 .
N2 N 0.2378(5) 0.7680(5) -0.0585(3) 0.0209(8) Uani 1.000000 .
C7 C 0.2433(6) 0.5249(5) -0.0065(4) 0.0201(9) Uani 1.000000 .
C8 C 0.2366(6) 0.6217(5) -0.0909(4) 0.0208(9) Uani 1.000000 .
C9 C 0.2473(6) 0.8201(5) 0.0554(4) 0.0189(9) Uani 1.000000 .
C10 C 0.2491(6) 0.7215(6) 0.1366(4) 0.0213(10) Uani 1.000000 .
H10 H 0.2503(6) 0.7580(6) 0.2150(4) 0.0256(12) Uiso 1.000000 R
C11 C 0.2476(7) 0.3625(6) -0.0411(4) 0.0287(11) Uani 1.000000 .
H11a H 0.363(2) 0.3718(6) -0.068(3) 0.0430(16) Uiso 1.000000 GR
H11b H 0.236(4) 0.3088(15) 0.0253(8) 0.0430(16) Uiso 1.000000 GR
H11c H 0.147(3) 0.3030(14) -0.103(2) 0.0430(16) Uiso 1.000000 GR
C12 C 0.2246(7) 0.5614(6) -0.2179(4) 0.0256(10) Uani 1.000000 .
H12a H 0.112(2) 0.470(2) -0.2428(7) 0.0384(15) Uiso 1.000000 GR
H12b H 0.224(4) 0.6428(14) -0.2625(5) 0.0384(15) Uiso 1.000000 GR
H12c H 0.330(2) 0.533(3) -0.2297(5) 0.0384(15) Uiso 1.000000 GR
C13 C 0.2529(7) 0.9853(6) 0.0930(4) 0.0275(10) Uani 1.000000 .
H13a H 0.363(2) 1.0607(6) 0.073(3) 0.0412(16) Uiso 1.000000 GR
H13b H 0.146(2) 0.9970(13) 0.054(2) 0.0412(16) Uiso 1.000000 GR
H13c H 0.254(5) 1.0039(15) 0.1760(6) 0.0412(16) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 2 1 0.0884
2 -1 1 0.1490
-2 1 -1 0.1669
2 -2 1 0.1948
2 -1 -1 0.0978
2 -1 -2 0.1053
1 -1 -1 0.0782
-1 2 -2 0.2452
-1 2 -1 0.2249
-1 2 0 0.1777
-1 2 1 0.1390
1 -2 -2 0.0900
1 -2 -1 0.1369
1 -2 0 0.1946
0 0 1 0.2340
0 1 -2 0.2465
0 2 -1 0.1985
0 -2 1 0.2497
0 -1 2 0.2740
0 -2 -1 0.1246
0 -1 0 0.1926
0 0 -1 0.1916
0 1 0 0.1388
0 1 1 0.0720
0 1 2 0.1347
1 1 -2 0.1876
-1 0 2 0.1958
1 2 2 0.0650
1 1 -1 0.1535
-1 1 1 0.1125
2 2 -1 0.1316
-2 0 -1 0.1114
1 1 0 0.1049
2 -1 2 0.1673
-2 -1 -1 0.0622
-1 0 0 0.0694
2 0 1 0.1034
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 I1 121.2(3) . . ?
C6 C1 I1 121.7(3) . . ?
C6 C1 C2 117.1(4) . . ?
C1 C2 F1 119.8(4) . . ?
C3 C2 F1 118.9(4) . . ?
C3 C2 C1 121.3(4) . . ?
C2 C3 F2 118.0(4) . . ?
C4 C3 F2 120.5(4) . . ?
C4 C3 C2 121.5(4) . . ?
C3 C4 I2 120.7(3) . . ?
C5 C4 I2 122.0(3) . . ?
C5 C4 C3 117.2(4) . . ?
C4 C5 F3 119.6(4) . . ?
C6 C5 F3 119.2(4) . . ?
C6 C5 C4 121.2(4) . . ?
C1 C6 F4 120.5(4) . . ?
C5 C6 F4 117.9(4) . . ?
C5 C6 C1 121.7(4) . . ?
C10 N1 C7 117.7(4) . . ?
C9 N2 C8 118.5(4) . . ?
C8 C7 N1 121.1(4) . . ?
C11 C7 N1 117.9(4) . . ?
C11 C7 C8 121.0(4) . . ?
C7 C8 N2 120.4(4) . . ?
C12 C8 N2 119.1(4) . . ?
C12 C8 C7 120.5(4) . . ?
C10 C9 N2 120.2(4) . . ?
C13 C9 N2 119.0(4) . . ?
C13 C9 C10 120.9(4) . . ?
C9 C10 N1 122.0(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
I1 C1 2.098(4) . ?
I2 C4 2.094(5) . ?
F1 C2 1.341(5) . ?
F2 C3 1.350(5) . ?
F3 C5 1.346(5) . ?
F4 C6 1.353(5) . ?
C1 C2 1.390(6) . ?
C1 C6 1.381(6) . ?
C2 C3 1.376(6) . ?
C3 C4 1.382(6) . ?
C4 C5 1.391(6) . ?
C5 C6 1.374(6) . ?
N1 C7 1.324(5) . ?
N1 C10 1.339(6) . ?
N2 C8 1.339(6) . ?
N2 C9 1.340(5) . ?
C7 C8 1.409(6) . ?
C7 C11 1.501(6) . ?
C8 C12 1.495(6) . ?
C9 C10 1.386(6) . ?
C9 C13 1.503(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
I1 C1 C2 F1 3.4(4) . . . . ?
I1 C1 C2 C3 -177.6(3) . . . . ?
I1 C1 C6 F4 -2.9(4) . . . . ?
I1 C1 C6 C5 176.0(3) . . . . ?
I2 C4 C3 F2 -5.3(4) . . . . ?
I2 C4 C3 C2 176.4(3) . . . . ?
I2 C4 C5 F3 2.9(4) . . . . ?
I2 C4 C5 C6 -177.9(3) . . . . ?
F1 C2 C1 C6 -178.6(4) . . . . ?
F1 C2 C3 F2 1.2(5) . . . . ?
F1 C2 C3 C4 179.5(4) . . . . ?
F2 C3 C2 C1 -177.9(4) . . . . ?
F2 C3 C4 C5 178.5(4) . . . . ?
F3 C5 C4 C3 179.0(4) . . . . ?
F3 C5 C6 F4 0.8(5) . . . . ?
F3 C5 C6 C1 -178.1(4) . . . . ?
F4 C6 C1 C2 179.1(4) . . . . ?
F4 C6 C5 C4 -178.3(4) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C1 C6 C5 C4 2.8(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C6 -1.8(5) . . . . ?
N1 C7 C8 N2 0.6(5) . . . . ?
N1 C7 C8 C12 -178.3(4) . . . . ?
N1 C10 C9 N2 2.8(5) . . . . ?
N1 C10 C9 C13 -178.2(4) . . . . ?
N2 C8 C7 C11 -178.2(4) . . . . ?
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
2.0007 2.0044 0.9993 -0.0800 -0.2799 0.1342
2.0009 -0.9981 0.9993 -0.1804 -0.0614 0.0563
-2.0009 0.9981 -0.9993 0.1804 0.0614 -0.0563
2.0010 -1.9990 0.9993 -0.2138 0.0114 0.0303
1.9995 -1.0037 -0.9984 -0.1618 -0.0718 -0.0659
1.9987 -1.0065 -1.9973 -0.1525 -0.0770 -0.1270
0.9994 -1.0037 -0.9986 -0.0930 -0.0021 -0.0765
-1.0017 1.9962 -1.9980 0.1543 -0.0864 -0.0809
-1.0009 1.9989 -0.9991 0.1450 -0.0812 -0.0198
-1.0002 2.0017 -0.0003 0.1357 -0.0760 0.0413
-0.9995 2.0045 0.9986 0.1264 -0.0707 0.1024
0.9988 -2.0073 -1.9975 -0.1172 0.0655 -0.1635
0.9995 -2.0045 -0.9986 -0.1264 0.0707 -0.1024
1.0002 -2.0017 0.0003 -0.1357 0.0760 -0.0413
0.0007 0.0028 0.9989 -0.0093 0.0052 0.0611
-0.0015 0.9953 -1.9978 0.0520 -0.0832 -0.0963
-0.0009 1.9989 -0.9989 0.0762 -0.1509 -0.0092
0.0009 -1.9989 0.9989 -0.0762 0.1509 0.0092
0.0015 -0.9953 1.9978 -0.0520 0.0832 0.0963
-0.0006 -2.0044 -0.9988 -0.0576 0.1405 -0.1130
0.0001 -1.0008 0.0000 -0.0335 0.0728 -0.0260
-0.0007 -0.0028 -0.9989 0.0093 -0.0052 -0.0611
-0.0001 1.0008 -0.0000 0.0335 -0.0728 0.0260
0.0006 1.0036 0.9989 0.0242 -0.0676 0.0871
0.0014 1.0064 1.9977 0.0149 -0.0624 0.1482
0.9985 0.9952 -1.9975 -0.0168 -0.1530 -0.0857
-0.9986 0.0056 1.9975 0.0503 0.0801 0.1116
1.0013 2.0072 1.9979 -0.0205 -0.2050 0.1847
0.9993 0.9980 -0.9987 -0.0261 -0.1478 -0.0246
-0.9994 1.0037 0.9986 0.0930 0.0021 0.0765
1.9992 1.9988 -0.9985 -0.0615 -0.2903 0.0119
-2.0008 -0.0027 -0.9993 0.1469 0.1342 -0.0823
1.0000 1.0008 0.0002 -0.0354 -0.1426 0.0365
2.0017 -0.9954 1.9982 -0.1896 -0.0562 0.1174
-2.0008 -1.0035 -0.9993 0.1134 0.2071 -0.1082
-1.0001 0.0000 -0.0002 0.0688 0.0697 -0.0106
2.0008 0.0027 0.9993 -0.1469 -0.1342 0.0823
