#------------------------------------------------------------------------------
#$Date: 2020-10-03 04:22:08 +0300 (Sat, 03 Oct 2020) $
#$Revision: 256967 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/92/1559246.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_1559246
loop_
_publ_author_name
'Maiti, Avijit'
'Chandra, Shubhadeep'
'Sarkar, Biprajit'
'Jana, Anukul'
_publ_section_title
;
 Acyclic Diaminocarbene-Based Thiele, Chichibabin, and Müller
 Hydrocarbons
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03622F
_journal_year                    2020
_chemical_formula_moiety         '2(C F3 O3 S), 2(C12 H22 N2)'
_chemical_formula_sum            'C26 H44 F6 N4 O6 S2'
_chemical_formula_weight         686.77
_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             2019-05-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-12 deposited with the CCDC.	2020-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                67.708(6)
_cell_angle_beta                 77.216(5)
_cell_angle_gamma                89.130(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7348(5)
_cell_length_b                   13.5132(7)
_cell_length_c                   14.3175(9)
_cell_measurement_reflns_used    5743
_cell_measurement_temperature    297.91(10)
_cell_measurement_theta_max      25.7230
_cell_measurement_theta_min      2.9490
_cell_volume                     1694.54(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.91(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  42.00   0.50   50.51    --    7.10 -82.00-120.00  150
  2  ω     58.00  93.00   0.50   50.51    --    7.10  77.00 150.00   70
  3  ω     50.00  96.00   0.50   50.51    --    7.10  77.00 -60.00   92
  4  ω     51.00  95.00   0.50   50.51    --    7.10  77.00  30.00   88
  5  ω    -59.00 -12.00   0.50   50.51    --   -7.50 -82.00 150.00   94
  6  ω    -62.00  -3.00   0.50   50.51    --   -7.50 -82.00 -30.00  118
  7  ω    -41.00  17.00   0.50   50.51    --   -7.50 -82.00-180.00  116
  8  ω    -31.00  49.00   0.50   50.51    --   -7.50  57.00  30.00  160
  9  ω     13.00  52.00   0.50   50.51    --   -7.50  57.00 -90.00   78
 10  ω    -36.00  29.00   0.50   50.51    --   -7.50 -77.00  60.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0439389000
_diffrn_orient_matrix_UB_12      0.0346058000
_diffrn_orient_matrix_UB_13      -0.0294006000
_diffrn_orient_matrix_UB_21      0.0514493000
_diffrn_orient_matrix_UB_22      0.0080528000
_diffrn_orient_matrix_UB_23      -0.0463674000
_diffrn_orient_matrix_UB_31      -0.0322055000
_diffrn_orient_matrix_UB_32      -0.0444366000
_diffrn_orient_matrix_UB_33      -0.0041190000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24009
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.028
_diffrn_reflns_theta_min         2.676
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       plate
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0834
_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)+(0.1044P)²+0.4461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3982
_reflns_number_total             7789
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03622f2.cif
_cod_data_source_block           aj0927
_cod_database_code               1559246
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H N S O F '
_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   0.975
_shelx_estimated_absorpt_t_min   0.970
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 Ternary CH refined with riding coordinates:
 C5(H5), C17(H17), C21(H21), C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C7(H7A,H7B,H7C), C24(H24A,H24B,H24C), C6(H6A,H6B,
 H6C), C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C19(H19A,H19B,H19C), C22(H22A,
 H22B,H22C)
;
_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 2.264
_oxdiff_exptl_absorpt_empirical_full_min 0.540
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
S2 S 0.44099(10) 0.52547(9) 0.73770(8) 0.0661(3) Uani 1 1 d . . . . .
S1 S 0.90006(11) 1.02440(9) 0.74005(8) 0.0694(3) Uani 1 1 d . . . . .
N3 N 0.9059(3) 0.6311(2) 0.6866(2) 0.0459(6) Uani 1 1 d . . . . .
N2 N 1.5227(3) 0.8667(2) 0.3157(2) 0.0445(6) Uani 1 1 d . . . . .
N4 N 0.9508(3) 0.4545(2) 0.77683(19) 0.0460(6) Uani 1 1 d . . . . .
N1 N 1.6192(3) 1.0427(2) 0.22342(19) 0.0470(6) Uani 1 1 d . . . . .
C14 C 0.9711(3) 0.5157(2) 0.5922(2) 0.0326(6) Uani 1 1 d . . . . .
C2 C 1.5270(3) 0.9827(2) 0.4087(2) 0.0323(6) Uani 1 1 d . . . . .
C3 C 1.3886(3) 0.9782(2) 0.4633(2) 0.0362(6) Uani 1 1 d . . . . .
H3 H 1.314226 0.963391 0.438345 0.043 Uiso 1 1 calc R . . . .
C4 C 1.3610(3) 0.9955(2) 0.5542(2) 0.0367(7) Uani 1 1 d . . . . .
H4 H 1.268359 0.992579 0.590633 0.044 Uiso 1 1 calc R . . . .
C15 C 1.1069(3) 0.4945(2) 0.5518(2) 0.0355(6) Uani 1 1 d . . . . .
H15 H 1.178010 0.490791 0.586689 0.043 Uiso 1 1 calc R . . . .
C16 C 0.8648(3) 0.5208(2) 0.5400(2) 0.0360(7) Uani 1 1 d . . . . .
H16 H 0.774104 0.534693 0.567370 0.043 Uiso 1 1 calc R . . . .
F5 F 0.3049(3) 0.4976(3) 0.9249(2) 0.1201(11) Uani 1 1 d . . . . .
C13 C 0.9407(3) 0.5347(2) 0.6905(2) 0.0374(7) Uani 1 1 d . . . . .
C1 C 1.5576(3) 0.9629(2) 0.3109(2) 0.0376(7) Uani 1 1 d . . . . .
F4 F 0.5180(3) 0.4578(3) 0.9134(2) 0.1178(10) Uani 1 1 d . . . . .
F1 F 0.9251(3) 0.9867(3) 0.9274(2) 0.1252(11) Uani 1 1 d . . . . .
F2 F 0.7171(3) 0.9570(3) 0.9182(2) 0.1290(12) Uani 1 1 d . . . . .
C5 C 1.5019(3) 0.7703(2) 0.4138(3) 0.0488(8) Uani 1 1 d . . . . .
H5 H 1.517591 0.793710 0.467840 0.059 Uiso 1 1 calc R . . . .
O4 O 0.3089(3) 0.5128(3) 0.7145(2) 0.0990(10) Uani 1 1 d . . . . .
F6 F 0.3658(4) 0.3539(2) 0.9047(3) 0.1346(12) Uani 1 1 d . . . . .
O3 O 1.0452(3) 1.0076(3) 0.7134(2) 0.1003(11) Uani 1 1 d . . . . .
C17 C 0.9471(3) 0.7278(2) 0.5890(3) 0.0505(8) Uani 1 1 d . . . . .
H17 H 0.998977 0.704744 0.534737 0.061 Uiso 1 1 calc R . . . .
O5 O 0.4843(4) 0.6316(3) 0.7213(3) 0.1066(11) Uani 1 1 d . . . . .
F3 F 0.8722(4) 0.8484(3) 0.9032(3) 0.1363(12) Uani 1 1 d . . . . .
C21 C 0.9326(3) 0.3402(2) 0.7890(3) 0.0515(8) Uani 1 1 d . . . . .
H21 H 0.928351 0.340445 0.721183 0.062 Uiso 1 1 calc R . . . .
O6 O 0.5507(3) 0.4695(3) 0.7022(3) 0.1139(12) Uani 1 1 d . . . . .
O1 O 0.8711(4) 1.1318(3) 0.7271(3) 0.1145(12) Uani 1 1 d . . . . .
C9 C 1.6073(3) 1.1579(2) 0.2104(3) 0.0505(8) Uani 1 1 d . . . . .
H9 H 1.554690 1.158177 0.277088 0.061 Uiso 1 1 calc R . . . .
O2 O 0.8076(4) 0.9740(3) 0.7050(3) 0.1183(13) Uani 1 1 d . . . . .
C8 C 1.4944(4) 0.8471(3) 0.2272(3) 0.0693(11) Uani 1 1 d . . . . .
H8A H 1.468852 0.912052 0.178779 0.104 Uiso 1 1 calc GR . . . .
H8B H 1.418289 0.792492 0.251478 0.104 Uiso 1 1 calc GR . . . .
H8C H 1.577634 0.823807 0.193536 0.104 Uiso 1 1 calc GR . . . .
C26 C 0.4057(4) 0.4560(4) 0.8753(3) 0.0725(11) Uani 1 1 d . . . . .
C10 C 1.5215(4) 1.2122(3) 0.1317(3) 0.0659(10) Uani 1 1 d . . . . .
H10A H 1.568067 1.210772 0.065757 0.099 Uiso 1 1 calc GR . . . .
H10B H 1.512275 1.285230 0.125118 0.099 Uiso 1 1 calc GR . . . .
H10C H 1.429402 1.175082 0.154172 0.099 Uiso 1 1 calc GR . . . .
C20 C 0.8184(4) 0.6490(3) 0.7763(3) 0.0742(11) Uani 1 1 d . . . . .
H20A H 0.768491 0.582551 0.825744 0.111 Uiso 1 1 calc GR . . . .
H20B H 0.751771 0.700544 0.753239 0.111 Uiso 1 1 calc GR . . . .
H20C H 0.877948 0.675427 0.808274 0.111 Uiso 1 1 calc GR . . . .
C12 C 1.7083(4) 1.0243(3) 0.1353(3) 0.0731(11) Uani 1 1 d . . . . .
H12A H 1.747057 0.955928 0.159923 0.110 Uiso 1 1 calc GR . . . .
H12B H 1.783773 1.079844 0.100695 0.110 Uiso 1 1 calc GR . . . .
H12C H 1.652445 1.025121 0.087544 0.110 Uiso 1 1 calc GR . . . .
C25 C 0.8528(4) 0.9517(4) 0.8764(4) 0.0784(12) Uani 1 1 d . . . . .
C11 C 1.7509(4) 1.2159(3) 0.1857(3) 0.0750(11) Uani 1 1 d . . . . .
H11A H 1.806820 1.171443 0.230495 0.113 Uiso 1 1 calc GR . . . .
H11B H 1.739264 1.281868 0.196153 0.113 Uiso 1 1 calc GR . . . .
H11C H 1.797501 1.231028 0.114679 0.113 Uiso 1 1 calc GR . . . .
C7 C 1.6103(4) 0.6912(3) 0.4032(4) 0.0789(12) Uani 1 1 d . . . . .
H7A H 1.596624 0.666013 0.351372 0.118 Uiso 1 1 calc GR . . . .
H7B H 1.599283 0.631551 0.468533 0.118 Uiso 1 1 calc GR . . . .
H7C H 1.703505 0.725890 0.383113 0.118 Uiso 1 1 calc GR . . . .
C24 C 0.9815(5) 0.4720(3) 0.8658(3) 0.0770(12) Uani 1 1 d . . . . .
H24A H 1.022815 0.543715 0.843026 0.116 Uiso 1 1 calc GR . . . .
H24B H 1.046245 0.421669 0.894843 0.116 Uiso 1 1 calc GR . . . .
H24C H 0.895393 0.461999 0.917466 0.116 Uiso 1 1 calc GR . . . .
C6 C 1.3527(4) 0.7179(3) 0.4487(4) 0.0820(12) Uani 1 1 d . . . . .
H6A H 1.286530 0.772242 0.440837 0.123 Uiso 1 1 calc GR . . . .
H6B H 1.335438 0.669901 0.520198 0.123 Uiso 1 1 calc GR . . . .
H6C H 1.341869 0.678560 0.406959 0.123 Uiso 1 1 calc GR . . . .
C18 C 0.8199(4) 0.7822(3) 0.5539(4) 0.0852(13) Uani 1 1 d . . . . .
H18A H 0.748564 0.728895 0.563015 0.128 Uiso 1 1 calc GR . . . .
H18B H 0.847495 0.828978 0.481959 0.128 Uiso 1 1 calc GR . . . .
H18C H 0.782874 0.823270 0.594524 0.128 Uiso 1 1 calc GR . . . .
C23 C 0.7939(4) 0.2885(4) 0.8636(4) 0.0846(13) Uani 1 1 d . . . . .
H23A H 0.793658 0.289056 0.930467 0.127 Uiso 1 1 calc GR . . . .
H23B H 0.781816 0.215863 0.869469 0.127 Uiso 1 1 calc GR . . . .
H23C H 0.717902 0.327830 0.838205 0.127 Uiso 1 1 calc GR . . . .
C19 C 1.0457(4) 0.8050(3) 0.6021(4) 0.0824(13) Uani 1 1 d . . . . .
H19A H 0.995987 0.831317 0.652682 0.124 Uiso 1 1 calc GR . . . .
H19B H 1.078793 0.864012 0.536879 0.124 Uiso 1 1 calc GR . . . .
H19C H 1.124799 0.768349 0.624957 0.124 Uiso 1 1 calc GR . . . .
C22 C 1.0566(4) 0.2781(3) 0.8205(4) 0.0987(16) Uani 1 1 d . . . . .
H22A H 1.143052 0.320722 0.780205 0.148 Uiso 1 1 calc GR . . . .
H22B H 1.054991 0.212927 0.808475 0.148 Uiso 1 1 calc GR . . . .
H22C H 1.050290 0.261125 0.892860 0.148 Uiso 1 1 calc GR . . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4 S2 C26 103.09(18) . . ?
O5 S2 O4 115.5(2) . . ?
O5 S2 C26 104.0(2) . . ?
O6 S2 O4 115.5(2) . . ?
O6 S2 O5 113.8(2) . . ?
O6 S2 C26 102.6(2) . . ?
O3 S1 O1 115.0(2) . . ?
O3 S1 C25 103.04(19) . . ?
O1 S1 C25 104.3(2) . . ?
O2 S1 O3 115.9(2) . . ?
O2 S1 O1 114.0(2) . . ?
O2 S1 C25 102.3(2) . . ?
C13 N3 C17 121.5(2) . . ?
C13 N3 C20 122.7(3) . . ?
C20 N3 C17 115.7(3) . . ?
C1 N2 C5 121.8(2) . . ?
C1 N2 C8 123.3(3) . . ?
C8 N2 C5 114.8(3) . . ?
C13 N4 C21 121.5(2) . . ?
C13 N4 C24 122.3(3) . . ?
C24 N4 C21 116.2(3) . . ?
C1 N1 C9 121.8(2) . . ?
C1 N1 C12 122.2(3) . . ?
C12 N1 C9 115.9(3) . . ?
C15 C14 C13 119.8(2) . . ?
C16 C14 C15 120.1(2) . . ?
C16 C14 C13 120.2(2) . . ?
C3 C2 C4 120.2(2) . 2_876 ?
C3 C2 C1 120.6(2) . . ?
C4 C2 C1 119.3(2) 2_876 . ?
C4 C3 C2 120.3(2) . . ?
C3 C4 C2 119.5(2) . 2_876 ?
C16 C15 C14 119.7(2) 2_766 . ?
C15 C16 C14 120.3(2) 2_766 . ?
N3 C13 C14 118.3(3) . . ?
N4 C13 N3 123.5(3) . . ?
N4 C13 C14 118.2(2) . . ?
N2 C1 N1 123.3(3) . . ?
N2 C1 C2 118.5(3) . . ?
N1 C1 C2 118.2(3) . . ?
N2 C5 C7 110.5(3) . . ?
N2 C5 C6 112.2(3) . . ?
C7 C5 C6 111.3(3) . . ?
N3 C17 C18 112.1(3) . . ?
N3 C17 C19 110.0(3) . . ?
C18 C17 C19 111.2(3) . . ?
N4 C21 C23 110.0(3) . . ?
N4 C21 C22 111.9(3) . . ?
C23 C21 C22 112.3(3) . . ?
N1 C9 C10 110.0(3) . . ?
N1 C9 C11 111.7(3) . . ?
C10 C9 C11 113.3(3) . . ?
F5 C26 S2 112.5(3) . . ?
F5 C26 F4 106.0(3) . . ?
F4 C26 S2 112.8(3) . . ?
F6 C26 S2 112.2(3) . . ?
F6 C26 F5 107.1(4) . . ?
F6 C26 F4 105.8(4) . . ?
F1 C25 S1 113.3(3) . . ?
F1 C25 F2 105.1(4) . . ?
F2 C25 S1 112.9(3) . . ?
F3 C25 S1 112.7(3) . . ?
F3 C25 F1 106.2(4) . . ?
F3 C25 F2 105.9(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
S2 O4 1.425(3) . ?
S2 O5 1.418(3) . ?
S2 O6 1.414(3) . ?
S2 C26 1.785(5) . ?
S1 O3 1.418(3) . ?
S1 O1 1.423(3) . ?
S1 O2 1.416(3) . ?
S1 C25 1.775(5) . ?
N3 C13 1.325(4) . ?
N3 C17 1.484(4) . ?
N3 C20 1.476(4) . ?
N2 C1 1.321(4) . ?
N2 C5 1.485(4) . ?
N2 C8 1.471(4) . ?
N4 C13 1.321(4) . ?
N4 C21 1.496(4) . ?
N4 C24 1.471(4) . ?
N1 C1 1.325(4) . ?
N1 C9 1.502(4) . ?
N1 C12 1.468(4) . ?
C14 C15 1.393(4) . ?
C14 C16 1.391(4) . ?
C14 C13 1.491(4) . ?
C2 C3 1.390(4) . ?
C2 C4 1.393(4) 2_876 ?
C2 C1 1.490(4) . ?
C3 C4 1.376(4) . ?
C15 C16 1.376(4) 2_766 ?
F5 C26 1.327(5) . ?
F4 C26 1.331(4) . ?
F1 C25 1.324(5) . ?
F2 C25 1.337(5) . ?
C5 C7 1.516(4) . ?
C5 C6 1.517(5) . ?
F6 C26 1.317(5) . ?
C17 C18 1.515(5) . ?
C17 C19 1.518(5) . ?
F3 C25 1.323(5) . ?
C21 C23 1.509(5) . ?
C21 C22 1.512(5) . ?
C9 C10 1.509(5) . ?
C9 C11 1.515(5) . ?
