#------------------------------------------------------------------------------
#$Date: 2022-09-02 05:02:30 +0300 (Fri, 02 Sep 2022) $
#$Revision: 277574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/90/2109061.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_2109061
loop_
_publ_author_name
'Ragusa, Arianna C.'
'Peloquin, Andrew J.'
'Shahani, Marjan M.'
'Dowling, Keri N.'
'Golen, James A.'
'McMillen, Colin D.'
'Rabinovich, Daniel'
'Pennington, William T.'
_publ_section_title
;
 Heterocyclic 1,3-diazepine-based thiones and selones as versatile
 halogen-bond acceptors
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622008150
_journal_volume                  78
_journal_year                    2022
_chemical_formula_moiety         'C6 F4 I2, 2(C23 H30 N2 S)'
_chemical_formula_sum            'C52 H60 F4 I2 N4 S2'
_chemical_formula_weight         1134.96
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-06-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                104.905(3)
_cell_angle_beta                 95.822(3)
_cell_angle_gamma                104.609(3)
_cell_formula_units_Z            1
_cell_length_a                   7.5020(7)
_cell_length_b                   12.2475(11)
_cell_length_c                   14.4780(13)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.64
_cell_volume                     1224.1(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16839
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.643
_diffrn_source                   'Incoatec I\mS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2 (Bruker AXS Inc., 2017)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   'not measured'
_exptl_transmission_factor_min   'not measured'
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0296
_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)+(0.0038P)²+1.3971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4439
_reflns_number_total             5058
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rm5061sup1.cif
_cod_data_source_block           2SDiazMesS_14F4DIB_t
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1224.10(19)
_cod_database_code               2109061
_shelx_shelxl_version_number     2016/6
_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   0.949
_shelx_estimated_absorpt_t_min   0.787
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C17(H17), C19(H19)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
I1 I 0.29580(3) 0.27677(2) 0.14236(2) 0.01556(6) Uani 1 1 d . . . . .
S1 S 0.55504(10) 0.53960(6) 0.26246(5) 0.01568(15) Uani 1 1 d . . . . .
F1 F 0.0727(3) 0.04489(15) 0.19582(12) 0.0235(4) Uani 1 1 d . . . . .
F2 F -0.1456(3) -0.16580(14) 0.08692(12) 0.0245(4) Uani 1 1 d . . . . .
N1 N 0.8921(3) 0.5270(2) 0.22468(17) 0.0138(5) Uani 1 1 d . . . . .
N2 N 0.8872(3) 0.6583(2) 0.37209(17) 0.0133(5) Uani 1 1 d . . . . .
C1 C 0.7930(4) 0.5771(2) 0.2875(2) 0.0120(6) Uani 1 1 d . . . . .
C2 C 1.0933(4) 0.5744(3) 0.2184(2) 0.0179(6) Uani 1 1 d . . . . .
H2A H 1.106111 0.554089 0.149169 0.022 Uiso 1 1 calc R U . . .
H2B H 1.167640 0.534230 0.251026 0.022 Uiso 1 1 calc R U . . .
C3 C 1.1767(4) 0.7071(3) 0.2633(2) 0.0204(7) Uani 1 1 d . . . . .
H3A H 1.085365 0.747347 0.245208 0.024 Uiso 1 1 calc R U . . .
H3B H 1.290447 0.734274 0.236499 0.024 Uiso 1 1 calc R U . . .
C4 C 1.2272(4) 0.7418(3) 0.3735(2) 0.0208(7) Uani 1 1 d . . . . .
H4A H 1.350934 0.731298 0.392446 0.025 Uiso 1 1 calc R U . . .
H4B H 1.235006 0.826010 0.401512 0.025 Uiso 1 1 calc R U . . .
C5 C 1.0799(4) 0.6657(3) 0.4127(2) 0.0169(6) Uani 1 1 d . . . . .
H5A H 1.094365 0.585206 0.397572 0.020 Uiso 1 1 calc R U . . .
H5B H 1.100732 0.698418 0.484231 0.020 Uiso 1 1 calc R U . . .
C6 C 0.8010(4) 0.4195(2) 0.1462(2) 0.0138(6) Uani 1 1 d . . . . .
C7 C 0.7930(4) 0.3110(2) 0.1625(2) 0.0146(6) Uani 1 1 d . . . . .
C8 C 0.7255(4) 0.2095(2) 0.0829(2) 0.0171(6) Uani 1 1 d . . . . .
H8 H 0.723016 0.135087 0.091961 0.021 Uiso 1 1 calc R U . . .
C9 C 0.6619(4) 0.2146(3) -0.0089(2) 0.0184(6) Uani 1 1 d . . . . .
C10 C 0.6674(4) 0.3244(3) -0.0212(2) 0.0165(6) Uani 1 1 d . . . . .
H10 H 0.620900 0.328536 -0.083336 0.020 Uiso 1 1 calc R U . . .
C11 C 0.7389(4) 0.4281(2) 0.0547(2) 0.0139(6) Uani 1 1 d . . . . .
C12 C 0.8531(5) 0.3028(3) 0.2622(2) 0.0218(7) Uani 1 1 d . . . . .
H12A H 0.982807 0.351689 0.287466 0.033 Uiso 1 1 calc R U . . .
H12B H 0.844002 0.220555 0.258550 0.033 Uiso 1 1 calc R U . . .
H12C H 0.771540 0.330994 0.305594 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5863(5) 0.1035(3) -0.0939(2) 0.0260(7) Uani 1 1 d . . . . .
H13A H 0.461354 0.099986 -0.124286 0.039 Uiso 1 1 calc R U . . .
H13B H 0.578557 0.034244 -0.070789 0.039 Uiso 1 1 calc R U . . .
H13C H 0.670119 0.104538 -0.141558 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7517(5) 0.5464(2) 0.0383(2) 0.0194(7) Uani 1 1 d . . . . .
H14A H 0.882016 0.586181 0.037278 0.029 Uiso 1 1 calc R U . . .
H14B H 0.707619 0.594974 0.090936 0.029 Uiso 1 1 calc R U . . .
H14C H 0.673610 0.534884 -0.023908 0.029 Uiso 1 1 calc R U . . .
C15 C 0.7896(4) 0.7237(2) 0.43748(19) 0.0126(6) Uani 1 1 d . . . . .
C16 C 0.7724(4) 0.8319(2) 0.4301(2) 0.0167(6) Uani 1 1 d . . . . .
C17 C 0.6925(4) 0.8952(2) 0.4991(2) 0.0175(6) Uani 1 1 d . . . . .
H17 H 0.681130 0.969506 0.495263 0.021 Uiso 1 1 calc R U . . .
C18 C 0.6281(4) 0.8534(3) 0.5741(2) 0.0181(6) Uani 1 1 d . . . . .
C19 C 0.6452(4) 0.7440(3) 0.5784(2) 0.0195(7) Uani 1 1 d . . . . .
H19 H 0.599896 0.713594 0.628348 0.023 Uiso 1 1 calc R U . . .
C20 C 0.7269(4) 0.6785(2) 0.5115(2) 0.0151(6) Uani 1 1 d . . . . .
C21 C 0.8361(5) 0.8785(3) 0.3478(2) 0.0221(7) Uani 1 1 d . . . . .
H21A H 0.797936 0.949784 0.349510 0.033 Uiso 1 1 calc R U . . .
H21B H 0.778781 0.818280 0.285557 0.033 Uiso 1 1 calc R U . . .
H21C H 0.972698 0.897628 0.355114 0.033 Uiso 1 1 calc R U . . .
C22 C 0.5350(5) 0.9215(3) 0.6469(2) 0.0267(8) Uani 1 1 d . . . . .
H22A H 0.400932 0.900551 0.621212 0.040 Uiso 1 1 calc R U . . .
H22B H 0.591346 1.006335 0.658688 0.040 Uiso 1 1 calc R U . . .
H22C H 0.552324 0.901668 0.707950 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7425(5) 0.5593(3) 0.5171(2) 0.0203(7) Uani 1 1 d . . . . .
H23A H 0.682094 0.539232 0.569934 0.030 Uiso 1 1 calc R U . . .
H23B H 0.874821 0.562452 0.529624 0.030 Uiso 1 1 calc R U . . .
H23C H 0.680589 0.499071 0.455502 0.030 Uiso 1 1 calc R U . . .
C24 C 0.1172(4) 0.1118(2) 0.0576(2) 0.0139(6) Uani 1 1 d . . . . .
C25 C 0.0390(4) 0.0245(2) 0.0987(2) 0.0158(6) Uani 1 1 d . . . . .
C26 C -0.0752(4) -0.0844(2) 0.0421(2) 0.0160(6) 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 0.0033 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'
I I -0.4742 1.8119 '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'
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
C1 N1 C2 127.7(2) . . ?
C1 N1 C6 120.8(2) . . ?
C6 N1 C2 111.2(2) . . ?
C1 N2 C5 121.8(2) . . ?
C1 N2 C15 120.8(2) . . ?
C15 N2 C5 116.0(2) . . ?
N1 C1 S1 121.6(2) . . ?
N2 C1 S1 119.9(2) . . ?
N2 C1 N1 118.6(3) . . ?
N1 C2 H2A 108.5 . . ?
N1 C2 H2B 108.5 . . ?
N1 C2 C3 115.1(2) . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C2 C3 C4 112.2(2) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 109.6(2) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
N2 C5 C4 113.0(2) . . ?
N2 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 N1 118.7(3) . . ?
C7 C6 C11 122.0(3) . . ?
C11 C6 N1 119.0(2) . . ?
C6 C7 C8 117.7(3) . . ?
C6 C7 C12 121.3(3) . . ?
C8 C7 C12 120.9(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C10 118.4(3) . . ?
C8 C9 C13 121.1(3) . . ?
C10 C9 C13 120.4(3) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 121.9(3) . . ?
C11 C10 H10 119.0 . . ?
C6 C11 C14 121.2(3) . . ?
C10 C11 C6 118.0(3) . . ?
C10 C11 C14 120.8(3) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N2 120.5(2) . . ?
C16 C15 C20 121.6(3) . . ?
C20 C15 N2 117.8(2) . . ?
C15 C16 C21 121.1(3) . . ?
C17 C16 C15 118.2(3) . . ?
C17 C16 C21 120.7(3) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.1(3) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C19 118.1(3) . . ?
C17 C18 C22 121.5(3) . . ?
C19 C18 C22 120.3(3) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C23 120.9(3) . . ?
C19 C20 C15 118.3(3) . . ?
C19 C20 C23 120.7(3) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 I1 121.8(2) . . ?
C26 C24 I1 121.3(2) 2 . ?
C26 C24 C25 116.8(3) 2 . ?
F1 C25 C24 120.3(3) . . ?
F1 C25 C26 118.5(2) . . ?
C26 C25 C24 121.3(3) . . ?
F2 C26 C24 119.9(3) . 2 ?
F2 C26 C25 118.2(3) . . ?
C24 C26 C25 121.9(3) 2 . ?
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 C24 2.100(3) . ?
S1 C1 1.703(3) . ?
F1 C25 1.348(3) . ?
F2 C26 1.353(3) . ?
N1 C1 1.355(3) . ?
N1 C2 1.496(4) . ?
N1 C6 1.453(4) . ?
N2 C1 1.353(4) . ?
N2 C5 1.476(4) . ?
N2 C15 1.455(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.522(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.523(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.513(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.397(4) . ?
C6 C11 1.397(4) . ?
C7 C8 1.398(4) . ?
C7 C12 1.504(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C9 C10 1.393(4) . ?
C9 C13 1.515(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(4) . ?
C11 C14 1.509(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.394(4) . ?
C15 C20 1.397(4) . ?
C16 C17 1.385(4) . ?
C16 C21 1.517(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(4) . ?
C18 C19 1.394(4) . ?
C18 C22 1.511(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(4) . ?
C20 C23 1.515(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.387(4) . ?
C24 C26 1.378(4) 2 ?
C25 C26 1.379(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2B S1 0.99 2.88 3.609(3) 131.3 1_655
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 C24 C25 F1 1.7(4) . . . . ?
I1 C24 C25 C26 -178.7(2) . . . . ?
F1 C25 C26 F2 -0.8(4) . . . . ?
F1 C25 C26 C24 179.6(3) . . . 2 ?
N1 C2 C3 C4 78.6(3) . . . . ?
N1 C6 C7 C8 -172.4(2) . . . . ?
N1 C6 C7 C12 8.2(4) . . . . ?
N1 C6 C11 C10 174.4(2) . . . . ?
N1 C6 C11 C14 -4.7(4) . . . . ?
N2 C15 C16 C17 -174.6(3) . . . . ?
N2 C15 C16 C21 6.5(4) . . . . ?
N2 C15 C20 C19 175.6(3) . . . . ?
N2 C15 C20 C23 -6.1(4) . . . . ?
C1 N1 C2 C3 -21.4(4) . . . . ?
C1 N1 C6 C7 -91.3(3) . . . . ?
C1 N1 C6 C11 94.2(3) . . . . ?
C1 N2 C5 C4 86.5(3) . . . . ?
C1 N2 C15 C16 -91.5(3) . . . . ?
C1 N2 C15 C20 93.1(3) . . . . ?
C2 N1 C1 S1 158.3(2) . . . . ?
C2 N1 C1 N2 -22.0(4) . . . . ?
C2 N1 C6 C7 93.7(3) . . . . ?
C2 N1 C6 C11 -80.8(3) . . . . ?
C2 C3 C4 C5 -38.3(3) . . . . ?
C3 C4 C5 N2 -48.2(3) . . . . ?
C5 N2 C1 S1 159.2(2) . . . . ?
C5 N2 C1 N1 -20.5(4) . . . . ?
C5 N2 C15 C16 101.8(3) . . . . ?
C5 N2 C15 C20 -73.6(3) . . . . ?
C6 N1 C1 S1 -15.8(4) . . . . ?
C6 N1 C1 N2 163.9(2) . . . . ?
C6 N1 C2 C3 153.2(2) . . . . ?
C6 C7 C8 C9 -2.2(4) . . . . ?
C7 C6 C11 C10 0.1(4) . . . . ?
C7 C6 C11 C14 -179.0(3) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C7 C8 C9 C13 -179.0(3) . . . . ?
C8 C9 C10 C11 1.8(4) . . . . ?
C9 C10 C11 C6 -2.0(4) . . . . ?
C9 C10 C11 C14 177.1(3) . . . . ?
C11 C6 C7 C8 2.0(4) . . . . ?
C11 C6 C7 C12 -177.5(3) . . . . ?
C12 C7 C8 C9 177.2(3) . . . . ?
C13 C9 C10 C11 -178.8(3) . . . . ?
C15 N2 C1 S1 -6.8(3) . . . . ?
C15 N2 C1 N1 173.6(2) . . . . ?
C15 N2 C5 C4 -106.9(3) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C16 C15 C20 C19 0.3(5) . . . . ?
C16 C15 C20 C23 178.5(3) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C16 C17 C18 C22 -177.8(3) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C18 C19 C20 C15 -1.2(5) . . . . ?
C18 C19 C20 C23 -179.5(3) . . . . ?
C20 C15 C16 C17 0.6(4) . . . . ?
C20 C15 C16 C21 -178.3(3) . . . . ?
C21 C16 C17 C18 178.3(3) . . . . ?
C22 C18 C19 C20 178.8(3) . . . . ?
C24 C25 C26 F2 179.5(3) . . . . ?
C24 C25 C26 C24 -0.1(5) . . . 2 ?
C26 C24 C25 F1 -179.6(3) 2 . . . ?
C26 C24 C25 C26 0.1(5) 2 . . . ?

_cod_database_fobs_code 2109061
