#------------------------------------------------------------------------------
#$Date: 2023-10-11 05:21:02 +0300 (Wed, 11 Oct 2023) $
#$Revision: 286893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/00/1570097.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1570097
loop_
_publ_author_name
'Bear, Joseph Charles'
'Terzoudis, Nikitas'
'Cockcroft, Jeremy Karl'
_publ_section_title
;
 Single-crystal quality data from polycrystalline samples: finding the
 needle in the haystack.
;
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252523008163
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'C6 F6, C5 H5 N'
_chemical_formula_sum            'C11 H5 F6 N'
_chemical_formula_weight         265.16
_chemical_name_systematic        pyridine:hexafluorobenzene
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.85770(10)
_cell_length_b                   10.4534(2)
_cell_length_c                   17.3482(3)
_cell_measurement_reflns_used    14128
_cell_measurement_temperature    150
_cell_measurement_theta_max      79.3690
_cell_measurement_theta_min      4.9320
_cell_volume                     1062.28(3)
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     38.00  63.00   0.50    0.75    --   49.53-118.00 -17.00   50
  2  ω     60.00  94.00   0.50    0.75    --   49.53-161.00-169.00   68
  3  ω    112.00 137.00   0.50    0.75    --  106.27 118.00  68.00   50
  4  ω     90.00 115.00   0.50    0.75    --  106.27 161.00-139.00   50
  5  ω     94.00 119.00   0.50    0.75    --  106.27-161.00-169.00   50
  6  ω     50.00  75.00   0.50    0.75    --  106.27-118.00 -17.00   50
  7  ω    -52.00 -17.00   0.50    0.75    --    2.00 132.00-128.34   70
  8  ω    -16.00  16.00   0.50    0.75    --   18.00  99.00  20.11   64
  9  ω      6.00  31.00   0.50    0.75    --   38.00  94.00-121.28   50
 10  ω     27.00  58.00   0.50    0.75    --   49.53 -38.00-120.00   62
 11  ω     43.00  75.00   0.50    0.75    --   49.53 -99.00-150.00   64
 12  ω     28.00  53.00   0.50    0.75    --   49.53  77.00 120.00   50
 13  ω     23.00  67.00   0.50    0.75    --   49.53 -77.00 -30.00   88
 14  ω     28.00  57.00   0.50    0.75    --   49.53  77.00   0.00   58
 15  ω     29.00  56.00   0.50    0.75    --   49.53  77.00 150.00   54
 16  ω     31.00  65.00   0.50    0.75    --   49.53  77.00  60.00   68
 17  ω     28.00  58.00   0.50    0.75    --   49.53  77.00-120.00   60
 18  ω     54.00  99.00   0.50    0.75    --   49.53-125.00-180.00   90
 19  ω     20.00  64.00   0.50    0.75    --   49.53 -77.00-120.00   88
 20  ω     34.00  60.00   0.50    0.75    --   54.00  76.00 -54.51   52
 21  ω     35.00  61.00   0.50    0.75    --   54.00  71.00-170.08   52
 22  ω     39.00  65.00   0.50    0.75    --   58.00  72.00 -84.88   52
 23  ω     49.00  77.00   0.50    0.75    --   62.00  64.00 -36.87   56
 24  ω     46.00  75.00   0.50    0.75    --   62.00  61.00-107.17   58
 25  ω     43.00  81.00   0.50    0.75    --   62.00  75.00-173.57   76
 26  ω     41.00  73.00   0.50    0.75    --   62.00  75.00  75.30   64
 27  ω    105.00 130.00   0.50    0.75    --   62.00  64.00 -36.87   50
 28  ω     98.00 127.00   0.50    0.75    --   62.00  75.00-173.57   58
 29  ω     99.00 137.00   0.50    0.75    --   66.00  53.00 -59.06   76
 30  ω     45.00  70.00   0.50    0.75    --   66.00  76.00  18.29   50
 31  ω     46.00  72.00   0.50    0.75    --   66.00  76.00  35.22   52
 32  ω    106.00 131.00   0.50    0.75    --   66.00  75.00 115.15   50
 33  ω     45.00  70.00   0.50    0.75    --   66.00  75.00 -10.28   50
 34  ω     45.00  70.00   0.50    0.75    --   66.00  76.00  63.75   50
 35  ω     45.00  71.00   0.50    0.75    --   66.00  75.00 115.15   52
 36  ω     55.00  83.00   0.50    0.75    --   66.00  53.00 -59.06   56
 37  ω     92.00 118.00   0.50    0.75    --   74.00  69.00 -11.03   52
 38  ω     56.00  82.00   0.50    0.75    --   74.00  69.00 -11.03   52
 39  ω     62.00 135.00   0.50    0.75    --   78.00  62.00 148.49  146
 40  ω     99.00 152.00   0.50    0.75    --   86.00  73.00-126.31  106
 41  ω     67.00  99.00   0.50    0.75    --   86.00  71.00  95.44   64
 42  ω     66.00  93.00   0.50    0.75    --   86.00  73.00-126.31   54
 43  ω     73.00 158.00   0.50    0.75    --   90.00  65.00   4.43  170
 44  ω    120.00 159.00   0.50    0.75    --   94.00  69.00  49.94   78
 45  ω     76.00 106.00   0.50    0.75    --   94.00  69.00  49.94   60
 46  ω     86.00 131.00   0.50    0.75    --  106.27  77.00  30.00   90
 47  ω     84.00 170.00   0.50    0.75    --  106.27  77.00 120.00  172
 48  ω     84.00 166.00   0.50    0.75    --  106.27  77.00-120.00  164
 49  ω     56.00  88.00   0.50    0.75    --  106.27 -77.00 -60.00   64
 50  ω    125.00 170.00   0.50    0.75    --  106.27  77.00 150.00   90
 51  ω    123.00 168.00   0.50    0.75    --  106.27  77.00  90.00   90
 52  ω     84.00 116.00   0.50    0.75    --  106.27  77.00 150.00   64
 53  ω    144.00 175.00   0.50    0.75    --  106.27  61.00 -30.00   62
 54  ω     87.00 119.00   0.50    0.75    --  106.27  77.00  90.00   64
 55  ω     84.00 136.00   0.50    0.75    --  106.27  77.00 -30.00  104
 56  ω    125.00 163.00   0.50    0.75    --  106.27  77.00 -90.00   76
 57  ω     91.00 133.00   0.50    0.75    --  106.27  61.00-180.00   84
 58  ω     92.00 121.00   0.50    0.75    --  106.27  61.00 -30.00   58
 59  ω     46.00 103.00   0.50    0.75    --  106.27 -94.00-150.00  114
 60  ω     84.00 114.00   0.50    0.75    --  106.27  77.00 -90.00   60
 61  ω    135.00 164.00   0.50    0.75    --  106.27  77.00  60.00   58
 62  ω    103.00 128.00   0.50    0.75    --  106.27 -77.00 -60.00   50
 63  ω     92.00 124.00   0.50    0.75    --  106.27  61.00-150.00   64
 64  ω    147.00 174.00   0.50    0.75    --  106.27  61.00-150.00   54
 65  ω     45.00 105.00   0.50    0.75    --  106.27 -94.00  90.00  120
 66  ω    123.00 169.00   0.50    0.75    --  106.27  77.00 -60.00   92
 67  ω     84.00 132.00   0.50    0.75    --  106.27  77.00  60.00   96
 68  ω     84.00 120.00   0.50    0.75    --  106.27  77.00 -60.00   72
 69  ω    128.00 167.00   0.50    0.75    --  106.27  77.00-180.00   78
 70  ω     84.00 138.00   0.50    0.75    --  106.27  77.00-150.00  108
 71  ω     84.00 110.00   0.50    0.75    --  106.27  77.00-180.00   52
 72  ω    130.00 160.00   0.50    0.75    --  106.27  77.00   0.00   60
 73  ω     84.00 110.00   0.50    0.75    --  106.27  77.00   0.00   52
 74  ω     41.00 104.00   0.50    0.75    --  106.27-125.00 -60.00  126
 75  ω    127.00 152.00   0.50    0.75    --  106.27  61.00 150.00   50
 76  ω     95.00 121.00   0.50    0.75    --  106.27  61.00 150.00   52
 77  ω     62.00 102.00   0.50    0.75    --  106.27 -94.00  60.00   80
 78  ω     91.00 120.00   0.50    0.75    --  106.27  61.00 -60.00   58
 79  ω    139.00 165.00   0.50    0.75    --  110.75  53.00  28.65   52
 80  ω     98.00 123.00   0.50    0.75    --  110.75  53.00  28.65   50
 81  ω     38.00 120.00   0.50    0.75    --  110.75 -45.00 -55.84  164
 82  ω     69.00 107.00   0.50    0.75    --  110.75-101.00  12.36   76
 83  ω     47.00 112.00   0.50    0.75    --  110.75 -42.00  45.72  130
 84  ω     52.00 105.00   0.50    0.75    --  110.75 -89.00 173.54  106
 85  ω     80.00 108.00   0.50    0.75    --  110.75 -45.00-166.19   56
 86  ω     42.00  68.00   0.50    0.75    --  110.75 -45.00-166.19   52
 87  ω     83.00 109.00   0.50    0.75    --  110.75-117.00 -16.52   52
 88  ω     50.00  75.00   0.50    0.75    --  110.75-117.00 -16.52   50
 89  ω    104.00 132.00   0.50    0.75    --  110.75 -82.00  73.33   56
 90  ω     57.00  84.00   0.50    0.75    --  110.75 -82.00  73.33   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0337089000
_diffrn_orient_matrix_UB_12      -0.0636674000
_diffrn_orient_matrix_UB_13      0.0792773000
_diffrn_orient_matrix_UB_21      -0.0167936000
_diffrn_orient_matrix_UB_22      0.1329531000
_diffrn_orient_matrix_UB_23      0.0379478000
_diffrn_orient_matrix_UB_31      -0.2601874000
_diffrn_orient_matrix_UB_32      -0.0002962000
_diffrn_orient_matrix_UB_33      -0.0127543000
_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  0.0615
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24728
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.570
_diffrn_reflns_theta_min         4.939
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
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    1.658
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_preparation
'1:1 molar ratio of C6F6 and C5H5N (fresh bottle)'
_exptl_crystal_recrystallization_method
'Grown from the melt within the capillary at about 230K'
_exptl_crystal_size_max          0.862
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.212
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 726 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(7)
_refine_ls_extinction_coef       0.0048(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0564P)²+0.0981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.684
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                1952
_reflns_number_total             2275
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lt5060.cif
_cod_data_source_block           exp_299
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'Y' was changed to 'y' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (34 times).

data item '_geom_bond_publ_flag' value 'Y' was changed to 'y' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (23 times).

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               1570097
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C6 F6 N C5 H5'
_chemical_oxdiff_usercomment
'0.2mm capillary - 1:1 molar ratio - sample slightly yellow (on bench 1 week)'
_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   0.733
_shelx_estimated_absorpt_t_min   0.346
_olex2_refinement_description
;
;
_olex2_exptl_crystal_mounting_method '0.2mm X-ray capillary'
_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 5.813
_oxdiff_exptl_absorpt_empirical_full_min 0.591
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
F1 F 0.5109(4) 0.47533(16) 0.82207(10) 0.0678(6) Uani 1 1 d . . . A 1
F2 F 0.2028(3) 0.46420(18) 0.70564(10) 0.0672(5) Uani 1 1 d . . . A 1
F3 F 0.2788(3) 0.30876(19) 0.58345(9) 0.0680(6) Uani 1 1 d . . . A 1
F4 F 0.6658(4) 0.16775(17) 0.57644(9) 0.0693(6) Uani 1 1 d . . . A 1
F5 F 0.9736(3) 0.17787(17) 0.69317(11) 0.0650(5) Uani 1 1 d . . . A 1
F6 F 0.8959(3) 0.33232(18) 0.81546(9) 0.0645(5) Uani 1 1 d . . . A 1
C1 C 0.5491(5) 0.3993(2) 0.76142(14) 0.0446(6) Uani 1 1 d . . . A 1
C2 C 0.3932(5) 0.3930(2) 0.70266(14) 0.0452(6) Uani 1 1 d . . . A 1
C3 C 0.4307(5) 0.3146(3) 0.64078(14) 0.0458(6) Uani 1 1 d . . . A 1
C4 C 0.6264(5) 0.2428(2) 0.63714(13) 0.0454(6) Uani 1 1 d . . . A 1
C5 C 0.7833(5) 0.2485(2) 0.69589(14) 0.0446(6) Uani 1 1 d . . . A 1
C6 C 0.7445(5) 0.3271(2) 0.75825(13) 0.0438(6) Uani 1 1 d . . . A 1
N1 N 0.5647(4) 0.6745(2) 0.61175(13) 0.0537(6) Uani 1 1 d . . . B 2
C7 C 0.4135(5) 0.6625(3) 0.55448(16) 0.0483(6) Uani 1 1 d . . . B 2
H7 H 0.281(6) 0.713(3) 0.5609(19) 0.069(10) Uiso 1 1 d . . . C 2
C8 C 0.4437(5) 0.5830(3) 0.49224(15) 0.0481(6) Uani 1 1 d . . . B 2
H8 H 0.325(6) 0.579(3) 0.4552(17) 0.058(9) Uiso 1 1 d . . . D 2
C9 C 0.6395(6) 0.5119(3) 0.48785(16) 0.0505(6) Uani 1 1 d . . . B 2
H9 H 0.670(6) 0.459(3) 0.4438(16) 0.061(9) Uiso 1 1 d . . . E 2
C10 C 0.7985(5) 0.5224(3) 0.54572(18) 0.0516(7) Uani 1 1 d . . . B 2
H10 H 0.941(6) 0.476(3) 0.5472(18) 0.060(9) Uiso 1 1 d . . . F 2
C11 C 0.7549(6) 0.6045(3) 0.60576(16) 0.0525(7) Uani 1 1 d . . . B 2
H11 H 0.863(6) 0.612(3) 0.6501(19) 0.066(9) Uiso 1 1 d . . . G 2
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
0 5 7 0.0988
0 -5 -7 0.1159
4 0 2 0.4304
-4 0 -2 0.4304
0 4 -9 0.1074
0 -4 9 0.1045
0 7 2 0.1064
0 -7 -2 0.1093
0 6 -4 0.1083
0 -6 4 0.1064
0 1 -11 0.1103
-1 -1 11 0.1055
0 -2 -10 0.1093
0 2 10 0.1026
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
F1 C1 C2 120.2(2) . . y
F1 C1 C6 119.9(2) . . y
C2 C1 C6 120.0(2) . . y
F2 C2 C1 119.9(2) . . y
F2 C2 C3 119.7(2) . . y
C3 C2 C1 120.4(2) . . y
F3 C3 C2 120.3(3) . . y
F3 C3 C4 119.8(2) . . y
C2 C3 C4 119.9(2) . . y
F4 C4 C3 120.2(3) . . y
F4 C4 C5 119.7(3) . . y
C3 C4 C5 120.1(2) . . y
F5 C5 C4 120.5(2) . . y
F5 C5 C6 119.6(2) . . y
C4 C5 C6 119.9(2) . . y
F6 C6 C1 120.2(2) . . y
F6 C6 C5 120.0(2) . . y
C1 C6 C5 119.8(2) . . y
C7 N1 C11 116.3(2) . . y
N1 C7 H7 114(2) . . y
N1 C7 C8 123.8(3) . . y
C8 C7 H7 123(2) . . y
C7 C8 H8 118(2) . . y
C9 C8 C7 118.7(3) . . y
C9 C8 H8 124(2) . . y
C8 C9 H9 121(2) . . y
C8 C9 C10 119.0(3) . . y
C10 C9 H9 120(2) . . y
C9 C10 H10 125(2) . . y
C11 C10 C9 118.5(3) . . y
C11 C10 H10 117(2) . . y
N1 C11 C10 123.8(3) . . y
N1 C11 H11 115(2) . . y
C10 C11 H11 121(2) . . y
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
F1 C1 1.337(3) . y
F2 C2 1.342(3) . y
F3 C3 1.336(3) . y
F4 C4 1.334(3) . y
F5 C5 1.338(3) . y
F6 C6 1.332(3) . y
C1 C2 1.370(4) . y
C1 C6 1.372(4) . y
C2 C3 1.368(4) . y
C3 C4 1.372(4) . y
C4 C5 1.374(4) . y
C5 C6 1.377(3) . y
N1 C7 1.337(4) . y
N1 C11 1.338(4) . y
C7 H7 0.95(3) . y
C7 C8 1.374(4) . y
C8 H8 0.95(3) . y
C8 C9 1.369(4) . y
C9 H9 0.96(3) . y
C9 C10 1.374(4) . y
C10 H10 0.96(3) . y
C10 C11 1.374(4) . y
C11 H11 1.00(3) . y
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
F1 C1 C2 F2 0.7(4) . . . . ?
F1 C1 C2 C3 -179.5(2) . . . . ?
F1 C1 C6 F6 0.1(4) . . . . ?
F1 C1 C6 C5 179.8(2) . . . . ?
F2 C2 C3 F3 0.0(3) . . . . ?
F2 C2 C3 C4 179.2(2) . . . . ?
F3 C3 C4 F4 0.3(3) . . . . ?
F3 C3 C4 C5 180.0(2) . . . . ?
F4 C4 C5 F5 -1.0(3) . . . . ?
F4 C4 C5 C6 179.2(2) . . . . ?
F5 C5 C6 F6 -0.1(3) . . . . ?
F5 C5 C6 C1 -179.8(2) . . . . ?
C1 C2 C3 F3 -179.8(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C1 C6 F6 -179.6(2) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
C2 C3 C4 F4 -178.9(2) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 F5 179.3(2) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 F6 179.7(2) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C6 C1 C2 F2 -179.7(2) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
N1 C7 C8 C9 -0.2(4) . . . . ?
C7 N1 C11 C10 -0.8(4) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 N1 0.7(4) . . . . ?
C11 N1 C7 C8 0.5(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
-0.2795 5.2674 7.0459 0.2326 0.9724 -0.0187
0.2231 -5.2654 -7.0675 -0.2326 -0.9720 0.0337
3.7672 -0.0522 1.5494 -0.0008 -0.0114 -0.9999
-3.7672 0.0522 -1.5494 0.0008 0.0114 0.9999
0.3475 4.3640 -8.5605 -0.9682 0.2495 0.0175
-0.4475 -4.3651 8.5183 0.9683 -0.2496 0.0091
-0.0349 6.6788 1.9689 -0.2680 0.9633 -0.0180
-0.0297 -6.6759 -1.9960 0.2678 -0.9628 0.0351
0.1805 6.3767 -3.8064 -0.7138 0.7003 -0.0003
-0.2135 -6.3766 3.7919 0.7138 -0.7003 0.0091
0.4408 1.1828 -11.0110 -0.9631 -0.2680 0.0254
-0.5368 -1.1839 10.9734 0.9634 0.2680 0.0001
0.4847 -2.3147 -10.4862 -0.7003 -0.7138 0.0083
-0.4805 2.3147 10.4879 0.7003 0.7138 -0.0094
