#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:57:28 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705377.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_7705377
loop_
_publ_author_name
'Kumar, Chandan'
'Agrawal, Abhijeet R.'
'Ghosh, Nani Gopal'
'Karmakar, Himadri S.'
'Das, Sarasija'
'Kumar, Neha Rani'
'Banewar, Vishal W.'
'Zade, Sanjio S.'
_publ_section_title
;
 Boron difluoride formazanates with thiophene and
 3,4-ethylenedioxythiophene capping and their electrochemical
 polymerization.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13202
_journal_page_last               13206
_journal_paper_doi               10.1039/d0dt02905j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C31 H23 B F2 N4 O4 S2'
_chemical_formula_sum            'C31 H23 B F2 N4 O4 S2'
_chemical_formula_weight         628.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-09-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-05 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.607(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4090(3)
_cell_length_b                   20.0988(5)
_cell_length_c                   12.0473(2)
_cell_measurement_reflns_used    4946
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      65.9720
_cell_measurement_theta_min      4.3990
_cell_volume                     2759.67(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00 120.00   1.00    3.00    --   26.21 178.00 -30.00   63
  2  ω    -50.00  64.00   1.00    3.00    --   26.21 -57.00-180.00  114
  3  ω      1.00  81.00   1.00    3.00    --   26.21 -99.00 -60.00   80
  4  ω      1.00  81.00   1.00    3.00    --   26.21 -99.00 150.00   80
  5  ω    -58.00 113.00   1.00    3.00    --   26.21  19.00-180.00  171
  6  ω     20.00 147.00   1.00   30.00    --   67.10  45.00 -30.00  127
  7  ω    100.00 153.00   1.00   30.00    --   67.10 111.00  90.00   53
  8  ω    100.00 153.00   1.00   30.00    --   67.10 111.00   0.00   53
  9  ω     -4.00 108.00   1.00   30.00    --   67.10 -94.00-150.00  112
 10  ω    100.00 153.00   1.00   30.00    --   67.10 111.00-180.00   53
 11  ω     57.00 150.00   1.00   30.00    --   67.10 178.00-120.00   93
 12  ω    100.00 153.00   1.00   30.00    --   67.10 111.00 120.00   53
 13  ω     36.00 178.00   1.00   45.79    --  108.00  32.00-120.00  142
 14  ω     19.00 158.00   1.00   45.79    --  108.00 -89.00  60.00  139
 15  ω     28.00 158.00   1.00   45.79    --  108.00 -43.00  30.00  130
 16  ω     21.00 113.00   1.00   45.79    --  108.00-104.00   0.00   92
 17  ω     69.00 178.00   1.00   45.79    --  108.00  54.00 150.00  109
 18  ω     21.00 113.00   1.00   45.79    --  108.00-104.00  30.00   92
 19  ω     86.00 178.00   1.00   45.79    --  108.00 138.00  90.00   92
 20  ω     19.00 158.00   1.00   45.79    --  108.00 -89.00-180.00  139
 21  ω     85.00 178.00   1.00   45.79    --  108.00  47.00-125.15   93
 22  ω     28.00  53.00   1.00   45.79    --  108.00 -11.00 -30.00   25
 23  ω    107.00 174.00   1.00   45.79    --  108.00 -11.00 -30.00   67
 24  ω    124.00 150.00   1.00   45.79    --  108.00 104.00 120.00   26
 25  ω     79.00 105.00   1.00   45.79    --  108.00-104.00 150.00   26
 26  ω     37.00  63.00   1.00   45.79    --  108.00-104.00 150.00   26
 27  ω    101.00 136.00   1.00   45.79    --  108.00 104.00 -60.00   35
 28  ω    145.00 174.00   1.00   45.79    --  108.00  32.00-120.00   29
 29  ω     48.00  74.00   1.00   45.79    --  108.00-104.00-180.00   26
 30  ω     21.00  79.00   1.00   45.79    --  108.00-104.00  60.00   58
 31  ω     31.00 146.00   1.00   45.79    --  108.00 -54.00 150.00  115
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9198
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.183
_diffrn_reflns_theta_max         66.183
_diffrn_reflns_theta_min         4.400
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0373
_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)+(0.0687P)²+0.7353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2190
_reflns_number_total             2405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02905j2.cif
_cod_data_source_block           v-8_h
_cod_depositor_comments          'Adding full bibliography for 7705377.cif.'
_cod_original_cell_volume        2759.68(12)
_cod_database_code               7705377
_shelx_shelxl_version_number     2014/7
_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   0.805
_shelx_estimated_absorpt_t_min   0.600
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=1-FVAR(1)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C15A(H15C,H15D), C14A(H14C,H14D)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C7(H7), C8(H8), C10(H10), C11(H11), C17(H17)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.28389(5) 0.79205(2) 0.11939(4) 0.0701(2) Uani 1 1 d . . . . .
F1 F 0.59635(9) 0.81580(5) 0.73137(8) 0.0627(3) Uani 1 1 d . . . . .
O1 O 0.35256(13) 0.95961(6) 0.26562(12) 0.0722(4) Uani 1 1 d . . . . .
O2 O 0.27651(16) 0.97719(8) 0.03556(14) 0.0919(5) Uani 1 1 d . . . . .
N2 N 0.47065(11) 0.66465(6) 0.65351(10) 0.0505(3) Uani 1 1 d . . . . .
N1 N 0.47052(11) 0.72981(6) 0.64912(10) 0.0482(3) Uani 1 1 d . . . . .
C1 C 0.5000 0.63514(11) 0.7500 0.0497(5) Uani 1 2 d S T P . .
C2 C 0.5000 0.56125(11) 0.7500 0.0514(5) Uani 1 2 d S T P . .
C5 C 0.5000 0.42213(13) 0.7500 0.0697(7) Uani 1 2 d S T P . .
H5 H 0.5000 0.3749 0.7500 0.084 Uiso 1 2 calc RS T P . .
C4 C 0.4611(2) 0.45683(11) 0.65858(19) 0.0879(7) Uani 1 1 d . . . . .
H4 H 0.4341 0.4334 0.5938 0.105 Uiso 1 1 calc R . . . .
C3 C 0.4602(2) 0.52571(10) 0.65843(16) 0.0817(7) Uani 1 1 d . . . . .
H3 H 0.4316 0.5488 0.5939 0.098 Uiso 1 1 calc R . . . .
C6 C 0.43637(14) 0.75684(8) 0.54353(12) 0.0491(4) Uani 1 1 d . . . . .
C7 C 0.44799(17) 0.82474(8) 0.52451(14) 0.0598(4) Uani 1 1 d . . . . .
H7 H 0.4806 0.8526 0.5816 0.072 Uiso 1 1 calc R . . . .
C8 C 0.41266(17) 0.85184(8) 0.42356(14) 0.0601(4) Uani 1 1 d . . . . .
H8 H 0.4211 0.8984 0.4124 0.072 Uiso 1 1 calc R . . . .
C9 C 0.36491(14) 0.81294(8) 0.33738(13) 0.0514(4) Uani 1 1 d . . . . .
C10 C 0.35503(16) 0.74475(9) 0.35764(14) 0.0587(4) Uani 1 1 d . . . . .
H10 H 0.3234 0.7167 0.3003 0.070 Uiso 1 1 calc R . . . .
C11 C 0.38980(16) 0.71708(8) 0.45840(15) 0.0583(4) Uani 1 1 d . . . . .
H11 H 0.3818 0.6705 0.4696 0.070 Uiso 1 1 calc R . . . .
C12 C 0.32831(15) 0.84216(8) 0.23065(13) 0.0544(4) Uani 1 1 d . . . . .
C13 C 0.32367(15) 0.90761(9) 0.19773(15) 0.0572(4) Uani 1 1 d . . . . .
C14 C 0.3597(10) 1.0218(3) 0.1992(8) 0.085(2) Uani 0.589(16) 1 d . . . A 1
H14A H 0.3534 1.0605 0.2495 0.102 Uiso 0.589(16) 1 calc R . . A 1
H14B H 0.4375 1.0239 0.1662 0.102 Uiso 0.589(16) 1 calc R . . A 1
C15 C 0.2675(10) 1.0273(2) 0.1089(5) 0.0817(18) Uani 0.589(16) 1 d . . . A 1
H15A H 0.1892 1.0259 0.1411 0.098 Uiso 0.589(16) 1 calc R . . A 1
H15B H 0.2753 1.0704 0.0702 0.098 Uiso 0.589(16) 1 calc R . . A 1
C16 C 0.28601(18) 0.91589(10) 0.08498(17) 0.0688(5) Uani 1 1 d . . . . .
C17 C 0.2617(2) 0.85843(11) 0.03247(17) 0.0782(6) Uani 1 1 d . . . . .
H17 H 0.2355 0.8550 -0.0433 0.094 Uiso 1 1 calc R . . . .
B1 B 0.5000 0.77631(12) 0.7500 0.0496(5) Uani 1 2 d S T P . .
C15A C 0.3356(15) 1.0276(4) 0.1115(8) 0.090(3) Uani 0.411(16) 1 d . . . A 2
H15C H 0.3119 1.0726 0.0857 0.109 Uiso 0.411(16) 1 calc R . . A 2
H15D H 0.4215 1.0239 0.1047 0.109 Uiso 0.411(16) 1 calc R . . A 2
C14A C 0.3092(11) 1.0213(4) 0.2326(10) 0.078(2) Uani 0.411(16) 1 d . . . A 2
H14C H 0.3482 1.0572 0.2767 0.094 Uiso 0.411(16) 1 calc R . . A 2
H14D H 0.2236 1.0238 0.2424 0.094 Uiso 0.411(16) 1 calc R . . A 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'
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'
O O 0.0492 0.0322 '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_
_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
C17 S1 C12 92.88(9) . . ?
C13 O1 C14 109.9(3) . . ?
C13 O1 C14A 116.2(4) . . ?
C15 O2 C16 113.2(3) . . ?
C16 O2 C15A 108.5(3) . . ?
N1 N2 C1 118.63(14) . . ?
N2 N1 C6 114.70(12) . . ?
N2 N1 B1 124.62(13) . . ?
C6 N1 B1 120.64(13) . . ?
N2 C1 N2 127.2(2) 2_656 . ?
N2 C1 C2 116.40(10) . . ?
N2 C1 C2 116.40(10) 2_656 . ?
C3 C2 C1 121.33(12) . . ?
C3 C2 C1 121.33(12) 2_656 . ?
C3 C2 C3 117.3(2) 2_656 . ?
C4 C5 H5 120.8 . . ?
C4 C5 H5 120.8 2_656 . ?
C4 C5 C4 118.3(3) . 2_656 ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 121.04(19) . . ?
C3 C4 H4 119.5 . . ?
C2 C3 C4 121.11(19) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C7 C6 N1 119.88(14) . . ?
C11 C6 N1 121.45(14) . . ?
C11 C6 C7 118.67(14) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.50(15) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.75(15) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C10 116.93(14) . . ?
C8 C9 C12 121.26(15) . . ?
C10 C9 C12 121.81(15) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.85(15) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.29(15) . . ?
C10 C11 H11 119.9 . . ?
C9 C12 S1 120.67(13) . . ?
C13 C12 S1 109.08(13) . . ?
C13 C12 C9 130.24(16) . . ?
O1 C13 C12 123.89(16) . . ?
O1 C13 C16 122.83(16) . . ?
C12 C13 C16 113.29(17) . . ?
O1 C14 H14A 108.8 . . ?
O1 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 O1 113.7(6) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
O2 C15 C14 110.7(8) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
O2 C16 C13 122.5(2) . . ?
C17 C16 O2 124.00(19) . . ?
C17 C16 C13 113.52(17) . . ?
S1 C17 H17 124.4 . . ?
C16 C17 S1 111.23(15) . . ?
C16 C17 H17 124.4 . . ?
F1 B1 F1 109.92(19) . 2_656 ?
F1 B1 N1 109.03(6) 2_656 . ?
F1 B1 N1 109.03(6) . 2_656 ?
F1 B1 N1 111.28(6) . . ?
F1 B1 N1 111.28(6) 2_656 2_656 ?
N1 B1 N1 106.27(17) 2_656 . ?
O2 C15A H15C 108.4 . . ?
O2 C15A H15D 108.4 . . ?
O2 C15A C14A 115.3(10) . . ?
H15C C15A H15D 107.5 . . ?
C14A C15A H15C 108.4 . . ?
C14A C15A H15D 108.4 . . ?
O1 C14A C15A 105.5(10) . . ?
O1 C14A H14C 110.6 . . ?
O1 C14A H14D 110.6 . . ?
C15A C14A H14C 110.6 . . ?
C15A C14A H14D 110.6 . . ?
H14C C14A H14D 108.8 . . ?
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 C12 1.7337(17) . ?
S1 C17 1.708(2) . ?
F1 B1 1.3824(17) . ?
O1 C13 1.358(2) . ?
O1 C14 1.489(7) . ?
O1 C14A 1.387(9) . ?
O2 C15 1.347(6) . ?
O2 C16 1.371(2) . ?
O2 C15A 1.505(9) . ?
N2 N1 1.3107(19) . ?
N2 C1 1.3341(16) . ?
N1 C6 1.4213(19) . ?
N1 B1 1.5576(19) . ?
C1 N2 1.3341(16) 2_656 ?
C1 C2 1.485(3) . ?
C2 C3 1.374(2) . ?
C2 C3 1.374(2) 2_656 ?
C5 H5 0.9500 . ?
C5 C4 1.361(3) 2_656 ?
C5 C4 1.361(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(3) . ?
C3 H3 0.9500 . ?
C6 C7 1.391(2) . ?
C6 C11 1.387(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(2) . ?
C9 C10 1.398(2) . ?
C9 C12 1.457(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(2) . ?
C13 C16 1.416(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.482(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.340(3) . ?
C17 H17 0.9500 . ?
B1 F1 1.3825(17) 2_656 ?
B1 N1 1.5575(19) 2_656 ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C14A 1.51(2) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
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
S1 C12 C13 O1 179.73(14) . . . . ?
S1 C12 C13 C16 -0.5(2) . . . . ?
O1 C13 C16 O2 0.4(3) . . . . ?
O1 C13 C16 C17 -179.96(18) . . . . ?
O1 C14 C15 O2 -61.5(13) . . . . ?
O2 C16 C17 S1 179.73(17) . . . . ?
O2 C15A C14A O1 62.8(16) . . . . ?
N2 N1 C6 C7 -171.33(15) . . . . ?
N2 N1 C6 C11 9.6(2) . . . . ?
N2 N1 B1 F1 -119.35(16) . . . 2_656 ?
N2 N1 B1 F1 119.24(16) . . . . ?
N2 N1 B1 N1 0.68(10) . . . 2_656 ?
N2 C1 C2 C3 173.53(15) 2_656 . . . ?
N2 C1 C2 C3 173.53(15) . . . 2_656 ?
N2 C1 C2 C3 -6.47(15) . . . . ?
N2 C1 C2 C3 -6.47(15) 2_656 . . 2_656 ?
N1 N2 C1 N2 0.66(9) . . . 2_656 ?
N1 N2 C1 C2 -179.34(10) . . . . ?
N1 C6 C7 C8 -178.43(16) . . . . ?
N1 C6 C11 C10 178.58(16) . . . . ?
C1 N2 N1 C6 -179.05(11) . . . . ?
C1 N2 N1 B1 -1.32(19) . . . . ?
C1 C2 C3 C4 179.57(19) . . . . ?
C5 C4 C3 C2 0.9(4) . . . . ?
C4 C5 C4 C3 -0.43(19) 2_656 . . . ?
C3 C2 C3 C4 -0.43(19) 2_656 . . . ?
C6 N1 B1 F1 58.25(16) . . . 2_656 ?
C6 N1 B1 F1 -63.15(16) . . . . ?
C6 N1 B1 N1 178.28(14) . . . 2_656 ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C6 C11 C10 -0.5(3) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C7 C8 C9 C12 -179.72(17) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C8 C9 C12 S1 172.97(14) . . . . ?
C8 C9 C12 C13 -5.7(3) . . . . ?
C9 C10 C11 C6 -0.1(3) . . . . ?
C9 C12 C13 O1 -1.5(3) . . . . ?
C9 C12 C13 C16 178.24(17) . . . . ?
C10 C9 C12 S1 -6.3(2) . . . . ?
C10 C9 C12 C13 175.04(18) . . . . ?
C11 C6 C7 C8 0.7(3) . . . . ?
C12 S1 C17 C16 -0.34(18) . . . . ?
C12 C9 C10 C11 179.88(17) . . . . ?
C12 C13 C16 O2 -179.35(18) . . . . ?
C12 C13 C16 C17 0.3(3) . . . . ?
C13 O1 C14 C15 39.3(11) . . . . ?
C13 O1 C14A C15A -47.7(13) . . . . ?
C13 C16 C17 S1 0.1(3) . . . . ?
C14 O1 C13 C12 169.3(5) . . . . ?
C14 O1 C13 C16 -10.4(5) . . . . ?
C15 O2 C16 C13 -20.9(6) . . . . ?
C15 O2 C16 C17 159.5(6) . . . . ?
C16 O2 C15 C14 49.1(10) . . . . ?
C16 O2 C15A C14A -44.1(14) . . . . ?
C17 S1 C12 C9 -178.42(16) . . . . ?
C17 S1 C12 C13 0.49(15) . . . . ?
B1 N1 C6 C7 10.8(2) . . . . ?
B1 N1 C6 C11 -168.28(13) . . . . ?
C15A O2 C16 C13 11.9(8) . . . . ?
C15A O2 C16 C17 -167.7(7) . . . . ?
C14A O1 C13 C12 -160.3(7) . . . . ?
C14A O1 C13 C16 20.0(7) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168343550
