#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:52:23 +0300 (Fri, 05 May 2023) $
#$Revision: 283377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062399.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_7062399
loop_
_publ_author_name
'James, Richard D.'
'Cucinotta, Fabio'
'Waddell, Paul G.'
'Benniston, Andrew C.'
_publ_section_title
;
 Synthesis, structure and spectroscopic properties of BODIPY dyes
 incorporating the pentafluorosulfanylphenyl group
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8451
_journal_page_last               8459
_journal_paper_doi               10.1039/D3NJ00633F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C25 H18 B F7 N2 S'
_chemical_formula_sum            'C25 H18 B F7 N2 S'
_chemical_formula_weight         522.28
_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     dual
_audit_creation_date             2019-12-11
_audit_creation_method
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-02-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                97.069(3)
_cell_angle_beta                 94.791(3)
_cell_angle_gamma                102.348(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3305(3)
_cell_length_b                   9.7633(5)
_cell_length_c                   14.4959(5)
_cell_measurement_reflns_used    5015
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.7770
_cell_measurement_theta_min      4.6560
_cell_volume                     1135.61(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00 117.00   1.00    4.00    --   41.59  38.00-120.00  102
  2  ω     -3.00  96.00   1.00    4.00    --   41.59-125.00  30.00   99
  3  ω    -40.00  88.00   1.00    4.00    --   41.59 -19.00  60.00  128
  4  ω      9.00 133.00   1.00   16.00    --   93.50 -93.00 -36.75  124
  5  ω      4.00 178.00   1.00   16.00    --   93.50   0.00 -60.00  174
  6  ω      9.00 133.00   1.00   16.00    --   93.50 -93.00   6.33  124
  7  ω     16.00 124.00   1.00   16.00    --   93.50 -30.00 120.00  108
  8  ω      9.00  83.00   1.00   16.00    --   93.50 -94.00  60.00   74
  9  ω      9.00  83.00   1.00   16.00    --   93.50 -94.00-120.00   74
 10  ω     19.00 124.00   1.00   16.00    --   93.50 -61.00  90.00  105
 11  ω     19.00 121.00   1.00   16.00    --   93.50 -45.00 -60.00  102
 12  ω      9.00  83.00   1.00   16.00    --   93.50 -94.00 -90.00   74
 13  ω      9.00  83.00   1.00   16.00    --   93.50 -94.00 -60.00   74
 14  ω     16.00 124.00   1.00   16.00    --   93.50 -30.00  60.00  108
 15  ω      9.00 133.00   1.00   16.00    --   93.50 -93.00 -76.74  124
 16  ω      8.00 132.00   1.00   16.00    --   93.50 -91.00-148.51  124
 17  ω      9.00  83.00   1.00   16.00    --   93.50 -94.00  30.00   74
 18  ω     16.00 124.00   1.00   16.00    --   93.50 -30.00 -60.00  108
 19  ω     18.00 127.00   1.00   16.00    --   93.50 -77.00-120.00  109
 20  ω     17.00 123.00   1.00   16.00    --   93.50 -91.00  94.27  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1011711000
_diffrn_orient_matrix_UB_12      0.0584501000
_diffrn_orient_matrix_UB_13      0.0733752000
_diffrn_orient_matrix_UB_21      -0.0729084000
_diffrn_orient_matrix_UB_22      -0.1518579000
_diffrn_orient_matrix_UB_23      0.0181105000
_diffrn_orient_matrix_UB_31      0.1440595000
_diffrn_orient_matrix_UB_32      0.0131255000
_diffrn_orient_matrix_UB_33      0.0768470000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16081
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.897
_diffrn_reflns_theta_max         66.897
_diffrn_reflns_theta_min         4.686
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0348
_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)+(0.0438P)²+0.3177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3244
_reflns_number_total             4008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj00633f2.cif
_cod_data_source_block           eag190007_fa
_cod_depositor_comments
'Adding full bibliography for 7062398--7062399.cif.'
_cod_original_cell_volume        1135.60(8)
_cod_database_code               7062399
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C25 H18 B1 F7 N2 S1'
_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.
;
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C26(H26), C25(H25), C15(H15), C7(H7), C18(H18), C1(H1), C2(H2),
 C17(H17), C6(H6), C23(H23), C22(H22)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_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 1.122
_oxdiff_exptl_absorpt_empirical_full_min 0.925
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
S1 S -0.51366(5) 0.07936(5) 0.28047(3) 0.03267(14) Uani 1 1 d . . . . .
F2 F 1.36518(12) 0.59678(12) 0.88825(7) 0.0353(3) Uani 1 1 d . . . . .
F1 F 1.24209(13) 0.53328(13) 1.01499(7) 0.0382(3) Uani 1 1 d . . . . .
F7 F -0.68976(14) 0.03442(13) 0.22145(8) 0.0453(3) Uani 1 1 d . . . . .
F4 F -0.51193(15) -0.08255(12) 0.27155(9) 0.0483(3) Uani 1 1 d . . . . .
F3 F -0.60616(13) 0.06512(15) 0.37123(8) 0.0493(3) Uani 1 1 d . . . . .
F5 F -0.43652(16) 0.08766(17) 0.18510(8) 0.0589(4) Uani 1 1 d . . . . .
F6 F -0.53013(16) 0.23731(13) 0.28493(11) 0.0589(4) Uani 1 1 d . . . . .
N2 N 1.13368(17) 0.39567(16) 0.86357(10) 0.0280(3) Uani 1 1 d . . . . .
N1 N 1.09572(17) 0.64090(16) 0.90387(9) 0.0271(3) Uani 1 1 d . . . . .
C9 C 0.9521(2) 0.6051(2) 0.84086(11) 0.0267(4) Uani 1 1 d . . . . .
C8 C 0.9001(2) 0.47013(19) 0.78939(11) 0.0258(4) Uani 1 1 d . . . . .
C13 C 0.7423(2) 0.43380(19) 0.72610(12) 0.0264(4) Uani 1 1 d . . . . .
C14 C 0.5971(2) 0.4542(2) 0.76103(12) 0.0292(4) Uani 1 1 d . . . . .
H14 H 0.6004 0.4940 0.8230 0.035 Uiso 1 1 calc R . . . .
C10 C 0.9918(2) 0.3676(2) 0.79925(12) 0.0279(4) Uani 1 1 d . . . . .
C24 C -0.3134(2) 0.1324(2) 0.34830(12) 0.0297(4) Uani 1 1 d . . . . .
C16 C 0.4404(2) 0.3576(2) 0.61101(12) 0.0302(4) Uani 1 1 d . . . . .
C3 C 1.1170(2) 0.7777(2) 0.94154(12) 0.0310(4) Uani 1 1 d . . . . .
C26 C -0.1285(2) 0.1112(2) 0.47760(13) 0.0322(4) Uani 1 1 d . . . . .
H26 H -0.1060 0.0677 0.5292 0.039 Uiso 1 1 calc R . . . .
C21 C -0.0094(2) 0.2217(2) 0.45550(12) 0.0326(4) Uani 1 1 d . . . . .
C25 C -0.2801(2) 0.0651(2) 0.42381(12) 0.0304(4) Uani 1 1 d . . . . .
H25 H -0.3585 -0.0102 0.4382 0.037 Uiso 1 1 calc R . . . .
C15 C 0.4485(2) 0.4159(2) 0.70442(12) 0.0309(4) Uani 1 1 d . . . . .
H15 H 0.3523 0.4290 0.7290 0.037 Uiso 1 1 calc R . . . .
C19 C 0.2828(2) 0.3120(2) 0.55430(13) 0.0336(4) Uani 1 1 d . . . . .
C7 C 0.9631(2) 0.2249(2) 0.75850(13) 0.0341(4) Uani 1 1 d . . . . .
H7 H 0.8764 0.1773 0.7136 0.041 Uiso 1 1 calc R . . . .
C18 C 0.7352(2) 0.3780(2) 0.63200(12) 0.0315(4) Uani 1 1 d . . . . .
H18 H 0.8315 0.3650 0.6076 0.038 Uiso 1 1 calc R . . . .
C5 C 1.1895(2) 0.2754(2) 0.86261(13) 0.0331(4) Uani 1 1 d . . . . .
C1 C 0.8859(2) 0.7259(2) 0.84098(13) 0.0323(4) Uani 1 1 d . . . . .
H1 H 0.7904 0.7324 0.8054 0.039 Uiso 1 1 calc R . . . .
C2 C 0.9881(2) 0.8329(2) 0.90326(13) 0.0357(4) Uani 1 1 d . . . . .
H2 H 0.9744 0.9249 0.9174 0.043 Uiso 1 1 calc R . . . .
C17 C 0.5869(2) 0.3417(2) 0.57478(13) 0.0342(4) Uani 1 1 d . . . . .
H17 H 0.5845 0.3067 0.5119 0.041 Uiso 1 1 calc R . . . .
C20 C 0.1494(2) 0.2699(2) 0.51029(13) 0.0348(4) Uani 1 1 d . . . . .
C6 C 1.0859(2) 0.1685(2) 0.79695(15) 0.0382(4) Uani 1 1 d . . . . .
H6 H 1.0983 0.0762 0.7822 0.046 Uiso 1 1 calc R . . . .
C23 C -0.1977(3) 0.2420(2) 0.32495(14) 0.0431(5) Uani 1 1 d . . . . .
H23 H -0.2214 0.2859 0.2737 0.052 Uiso 1 1 calc R . . . .
C22 C -0.0460(3) 0.2861(3) 0.37828(14) 0.0451(5) Uani 1 1 d . . . . .
H22 H 0.0329 0.3597 0.3625 0.054 Uiso 1 1 calc R . . . .
C11 C 1.2590(2) 0.8513(2) 1.01231(14) 0.0393(5) Uani 1 1 d . . . . .
H11A H 1.2455 0.8144 1.0703 0.059 Uiso 1 1 calc GR . . . .
H11B H 1.2627 0.9510 1.0219 0.059 Uiso 1 1 calc GR . . . .
H11C H 1.3601 0.8359 0.9903 0.059 Uiso 1 1 calc GR . . . .
C12 C 1.3368(2) 0.2647(2) 0.92470(16) 0.0415(5) Uani 1 1 d . . . . .
H12A H 1.4283 0.3410 0.9193 0.062 Uiso 1 1 calc GR . . . .
H12B H 1.3652 0.1758 0.9064 0.062 Uiso 1 1 calc GR . . . .
H12C H 1.3119 0.2706 0.9884 0.062 Uiso 1 1 calc GR . . . .
B4 B 1.2158(2) 0.5429(2) 0.92091(13) 0.0278(4) 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'
B B 0.0090 0.0039 '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'
S S 0.3331 0.5567 '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 0.0247
0 -1 0 0.0027
-1 0 1 0.0733
1 0 -1 0.0743
0 0 1 0.0524
0 0 -1 0.0644
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
F7 S1 F3 87.43(7) . . ?
F7 S1 C24 179.35(9) . . ?
F4 S1 F7 87.69(6) . . ?
F4 S1 F3 89.48(8) . . ?
F4 S1 F5 89.59(8) . . ?
F4 S1 C24 92.90(8) . . ?
F3 S1 C24 92.32(7) . . ?
F5 S1 F7 87.69(7) . . ?
F5 S1 F3 175.06(7) . . ?
F5 S1 C24 92.57(7) . . ?
F6 S1 F7 87.60(7) . . ?
F6 S1 F4 175.28(7) . . ?
F6 S1 F3 90.07(8) . . ?
F6 S1 F5 90.45(9) . . ?
F6 S1 C24 91.81(8) . . ?
C10 N2 B4 124.98(15) . . ?
C5 N2 C10 108.01(15) . . ?
C5 N2 B4 126.92(15) . . ?
C9 N1 B4 125.40(15) . . ?
C3 N1 C9 108.01(15) . . ?
C3 N1 B4 126.43(14) . . ?
N1 C9 C1 107.71(15) . . ?
C8 C9 N1 121.08(16) . . ?
C8 C9 C1 131.19(16) . . ?
C9 C8 C13 119.53(16) . . ?
C9 C8 C10 120.52(15) . . ?
C10 C8 C13 119.91(16) . . ?
C14 C13 C8 119.69(15) . . ?
C14 C13 C18 118.70(16) . . ?
C18 C13 C8 121.61(15) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.54(16) . . ?
C15 C14 H14 119.7 . . ?
N2 C10 C7 107.53(16) . . ?
C8 C10 N2 121.01(16) . . ?
C8 C10 C7 131.30(16) . . ?
C25 C24 S1 119.75(14) . . ?
C23 C24 S1 119.00(14) . . ?
C23 C24 C25 121.23(17) . . ?
C15 C16 C19 120.00(17) . . ?
C15 C16 C17 118.70(16) . . ?
C17 C16 C19 121.29(16) . . ?
N1 C3 C2 109.27(16) . . ?
N1 C3 C11 122.48(17) . . ?
C2 C3 C11 128.26(18) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C21 120.87(17) . . ?
C26 C21 C20 121.47(17) . . ?
C26 C21 C22 118.69(17) . . ?
C22 C21 C20 119.83(18) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.02(17) . . ?
C26 C25 H25 120.5 . . ?
C14 C15 C16 120.90(17) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C20 C19 C16 176.8(2) . . ?
C10 C7 H7 126.1 . . ?
C6 C7 C10 107.72(17) . . ?
C6 C7 H7 126.1 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.83(17) . . ?
C17 C18 H18 119.6 . . ?
N2 C5 C6 109.10(16) . . ?
N2 C5 C12 122.93(17) . . ?
C6 C5 C12 127.96(19) . . ?
C9 C1 H1 126.2 . . ?
C2 C1 C9 107.58(16) . . ?
C2 C1 H1 126.2 . . ?
C3 C2 H2 126.3 . . ?
C1 C2 C3 107.43(18) . . ?
C1 C2 H2 126.3 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.26(16) . . ?
C18 C17 H17 119.9 . . ?
C19 C20 C21 178.4(2) . . ?
C7 C6 C5 107.64(18) . . ?
C7 C6 H6 126.2 . . ?
C5 C6 H6 126.2 . . ?
C24 C23 H23 120.3 . . ?
C24 C23 C22 119.32(18) . . ?
C22 C23 H23 120.3 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.85(19) . . ?
C23 C22 H22 119.6 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F2 B4 N2 109.63(14) . . ?
F2 B4 N1 109.20(15) . . ?
F1 B4 F2 109.77(15) . . ?
F1 B4 N2 111.04(16) . . ?
F1 B4 N1 110.67(15) . . ?
N1 B4 N2 106.47(14) . . ?
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
S1 F7 1.5809(11) . ?
S1 F4 1.5734(13) . ?
S1 F3 1.5852(13) . ?
S1 F5 1.5762(13) . ?
S1 F6 1.5712(14) . ?
S1 C24 1.8023(17) . ?
F2 B4 1.389(2) . ?
F1 B4 1.381(2) . ?
N2 C10 1.399(2) . ?
N2 C5 1.352(2) . ?
N2 B4 1.554(3) . ?
N1 C9 1.396(2) . ?
N1 C3 1.348(2) . ?
N1 B4 1.550(3) . ?
C9 C8 1.393(3) . ?
C9 C1 1.405(3) . ?
C8 C13 1.488(2) . ?
C8 C10 1.397(3) . ?
C13 C14 1.392(3) . ?
C13 C18 1.397(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(3) . ?
C10 C7 1.407(3) . ?
C24 C25 1.383(3) . ?
C24 C23 1.375(3) . ?
C16 C15 1.393(3) . ?
C16 C19 1.441(3) . ?
C16 C17 1.399(3) . ?
C3 C2 1.405(3) . ?
C3 C11 1.490(3) . ?
C26 H26 0.9300 . ?
C26 C21 1.390(3) . ?
C26 C25 1.382(3) . ?
C21 C20 1.439(3) . ?
C21 C22 1.392(3) . ?
C25 H25 0.9300 . ?
C15 H15 0.9300 . ?
C19 C20 1.196(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.371(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.381(3) . ?
C5 C6 1.405(3) . ?
C5 C12 1.490(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.375(3) . ?
C2 H2 0.9300 . ?
C17 H17 0.9300 . ?
C6 H6 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.379(3) . ?
C22 H22 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
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
0.0000 1.0000 -0.0000 0.0585 -0.1519 0.0131
-0.0000 -1.0000 0.0000 -0.0585 0.1519 -0.0131
-1.0000 -0.0000 1.0000 0.1745 0.0910 -0.0672
1.0000 0.0000 -1.0000 -0.1745 -0.0910 0.0672
0.0000 -0.0000 1.0000 0.0734 0.0181 0.0768
-0.0000 0.0000 -1.0000 -0.0734 -0.0181 -0.0768
