#------------------------------------------------------------------------------
#$Date: 2022-09-02 05:02:30 +0300 (Fri, 02 Sep 2022) $
#$Revision: 277574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/90/2109062.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_2109062
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 Se)'
_chemical_formula_sum            'C52 H60 F4 I2 N4 Se2'
_chemical_formula_weight         1228.76
_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                104.6128(18)
_cell_angle_beta                 95.7464(19)
_cell_angle_gamma                104.1188(18)
_cell_formula_units_Z            1
_cell_length_a                   7.5969(4)
_cell_length_b                   12.1995(7)
_cell_length_c                   14.4439(8)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.63
_cell_volume                     1237.43(12)
_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 0.991
_diffrn_measured_fraction_theta_max 0.993
_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  0.0308
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42081
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.090
_diffrn_reflns_theta_min         2.635
_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    2.796
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2 (Bruker AXS Inc., 2017)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   'not measured'
_exptl_transmission_factor_min   'not measured'
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         7215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0149P)²+0.7070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6861
_reflns_number_total             7215
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rm5061sup1.cif
_cod_data_source_block           2SDiazMesSe_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        1237.42(12)
_cod_database_code               2109062
_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   0.764
_shelx_estimated_absorpt_t_min   0.586
_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 0.29421(2) 0.27454(2) 0.14125(2) 0.01328(3) Uani 1 1 d . . . . .
F1 F 0.07210(13) 0.04340(8) 0.19578(6) 0.02354(18) Uani 1 1 d . . . . .
F2 F -0.14634(13) -0.16474(7) 0.08787(6) 0.02381(18) Uani 1 1 d . . . . .
C24 C 0.11713(17) 0.11065(11) 0.05762(9) 0.0135(2) Uani 1 1 d . . . . .
C25 C 0.03840(18) 0.02384(12) 0.09870(9) 0.0155(2) Uani 1 1 d . . . . .
C26 C -0.07587(18) -0.08429(11) 0.04264(10) 0.0156(2) Uani 1 1 d . . . . .
Se1 Se 0.53807(2) 0.54118(2) 0.26159(2) 0.01269(3) Uani 1 1 d . . . . .
N1 N 0.89086(14) 0.52948(9) 0.22430(8) 0.01150(19) Uani 1 1 d . . . . .
N2 N 0.88545(14) 0.66002(9) 0.37245(7) 0.01112(18) Uani 1 1 d . . . . .
C1 C 0.79458(16) 0.57953(10) 0.28797(9) 0.0105(2) Uani 1 1 d . . . . .
C2 C 1.08818(17) 0.57688(11) 0.21712(10) 0.0160(2) Uani 1 1 d . . . . .
H2A H 1.100601 0.556192 0.147730 0.019 Uiso 1 1 calc R U . . .
H2B H 1.162774 0.537077 0.250065 0.019 Uiso 1 1 calc R U . . .
C3 C 1.16776(18) 0.70958(12) 0.26068(10) 0.0178(2) Uani 1 1 d . . . . .
H3A H 1.076344 0.749388 0.242428 0.021 Uiso 1 1 calc R U . . .
H3B H 1.279035 0.736640 0.233096 0.021 Uiso 1 1 calc R U . . .
C4 C 1.21868(18) 0.74533(12) 0.37126(10) 0.0193(3) Uani 1 1 d . . . . .
H4A H 1.342248 0.736341 0.389889 0.023 Uiso 1 1 calc R U . . .
H4B H 1.222933 0.829170 0.398429 0.023 Uiso 1 1 calc R U . . .
C5 C 1.07739(17) 0.66845(12) 0.41228(10) 0.0157(2) Uani 1 1 d . . . . .
H5A H 1.094303 0.588277 0.397438 0.019 Uiso 1 1 calc R U . . .
H5B H 1.098668 0.701314 0.483803 0.019 Uiso 1 1 calc R U . . .
C6 C 0.80139(16) 0.42211(10) 0.14695(9) 0.0115(2) Uani 1 1 d . . . . .
C7 C 0.79565(17) 0.31380(11) 0.16436(9) 0.0131(2) Uani 1 1 d . . . . .
C8 C 0.72764(18) 0.21152(11) 0.08614(10) 0.0157(2) Uani 1 1 d . . . . .
H8 H 0.724884 0.137230 0.096353 0.019 Uiso 1 1 calc R U . . .
C9 C 0.66397(18) 0.21586(11) -0.00619(10) 0.0161(2) Uani 1 1 d . . . . .
C10 C 0.66887(17) 0.32562(12) -0.02003(9) 0.0153(2) Uani 1 1 d . . . . .
H10 H 0.622203 0.329230 -0.082387 0.018 Uiso 1 1 calc R U . . .
C11 C 0.74027(17) 0.43005(11) 0.05498(9) 0.0128(2) Uani 1 1 d . . . . .
C12 C 0.8565(2) 0.30633(12) 0.26441(10) 0.0192(3) Uani 1 1 d . . . . .
H12A H 0.984150 0.354744 0.288649 0.029 Uiso 1 1 calc R U . . .
H12B H 0.848245 0.224099 0.261610 0.029 Uiso 1 1 calc R U . . .
H12C H 0.776634 0.335292 0.308149 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5884(2) 0.10455(13) -0.08971(11) 0.0238(3) Uani 1 1 d . . . . .
H13A H 0.464073 0.100877 -0.118693 0.036 Uiso 1 1 calc R U . . .
H13B H 0.583617 0.035681 -0.065800 0.036 Uiso 1 1 calc R U . . .
H13C H 0.668591 0.104900 -0.138797 0.036 Uiso 1 1 calc R U . . .
C14 C 0.75084(19) 0.54699(12) 0.03652(10) 0.0175(2) Uani 1 1 d . . . . .
H14A H 0.878419 0.585639 0.033389 0.026 Uiso 1 1 calc R U . . .
H14B H 0.709294 0.596936 0.089342 0.026 Uiso 1 1 calc R U . . .
H14C H 0.671700 0.534734 -0.025209 0.026 Uiso 1 1 calc R U . . .
C15 C 0.78945(16) 0.72421(11) 0.43822(9) 0.0117(2) Uani 1 1 d . . . . .
C16 C 0.77107(17) 0.83305(11) 0.43069(9) 0.0134(2) Uani 1 1 d . . . . .
C17 C 0.68792(18) 0.89529(11) 0.50018(10) 0.0159(2) Uani 1 1 d . . . . .
H17 H 0.674339 0.969484 0.496380 0.019 Uiso 1 1 calc R U . . .
C18 C 0.62445(19) 0.85183(12) 0.57476(9) 0.0171(2) Uani 1 1 d . . . . .
C19 C 0.64414(19) 0.74265(12) 0.57928(9) 0.0171(2) Uani 1 1 d . . . . .
H19 H 0.600336 0.711780 0.629448 0.021 Uiso 1 1 calc R U . . .
C20 C 0.72654(17) 0.67766(11) 0.51200(9) 0.0138(2) Uani 1 1 d . . . . .
C21 C 0.8319(2) 0.88106(13) 0.34914(11) 0.0209(3) Uani 1 1 d . . . . .
H21A H 0.795970 0.953721 0.352749 0.031 Uiso 1 1 calc R U . . .
H21B H 0.773122 0.822562 0.286736 0.031 Uiso 1 1 calc R U . . .
H21C H 0.966066 0.898118 0.354880 0.031 Uiso 1 1 calc R U . . .
C22 C 0.5320(2) 0.91916(14) 0.64792(11) 0.0254(3) Uani 1 1 d . . . . .
H22A H 0.398836 0.894762 0.624485 0.038 Uiso 1 1 calc R U . . .
H22B H 0.580794 1.003915 0.656638 0.038 Uiso 1 1 calc R U . . .
H22C H 0.556357 0.902516 0.710146 0.038 Uiso 1 1 calc R U . . .
C23 C 0.7435(2) 0.55879(12) 0.51707(10) 0.0186(3) Uani 1 1 d . . . . .
H23A H 0.683716 0.537804 0.569698 0.028 Uiso 1 1 calc R U . . .
H23B H 0.874099 0.561874 0.529548 0.028 Uiso 1 1 calc R U . . .
H23C H 0.683821 0.499336 0.455269 0.028 Uiso 1 1 calc R U . . .
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'
Se Se -0.0929 2.2259 '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
C25 C24 I1 122.28(9) . . ?
C25 C24 C26 116.85(11) . 2 ?
C26 C24 I1 120.86(9) 2 . ?
F1 C25 C24 120.10(11) . . ?
F1 C25 C26 118.22(12) . . ?
C24 C25 C26 121.67(12) . . ?
F2 C26 C24 120.30(11) . 2 ?
F2 C26 C25 118.23(12) . . ?
C25 C26 C24 121.47(12) . 2 ?
C1 N1 C2 127.32(10) . . ?
C1 N1 C6 120.93(10) . . ?
C6 N1 C2 111.58(9) . . ?
C1 N2 C5 121.65(10) . . ?
C1 N2 C15 121.29(10) . . ?
C15 N2 C5 115.77(10) . . ?
N1 C1 Se1 121.48(9) . . ?
N1 C1 N2 119.53(10) . . ?
N2 C1 Se1 118.99(9) . . ?
N1 C2 H2A 108.5 . . ?
N1 C2 H2B 108.5 . . ?
N1 C2 C3 115.05(10) . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C2 C3 C4 112.39(12) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 109.84(11) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
N2 C5 C4 112.61(11) . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 N1 118.59(11) . . ?
C7 C6 C11 121.95(11) . . ?
C11 C6 N1 119.15(11) . . ?
C6 C7 C8 117.99(12) . . ?
C6 C7 C12 121.35(11) . . ?
C8 C7 C12 120.64(12) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.67(12) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C10 118.49(12) . . ?
C8 C9 C13 121.11(12) . . ?
C10 C9 C13 120.39(13) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.86(12) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C14 121.55(11) . . ?
C10 C11 C6 117.98(12) . . ?
C10 C11 C14 120.47(12) . . ?
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 119.98(11) . . ?
C16 C15 C20 121.76(11) . . ?
C20 C15 N2 118.16(11) . . ?
C15 C16 C17 117.69(12) . . ?
C15 C16 C21 121.83(11) . . ?
C17 C16 C21 120.45(12) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.07(12) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C22 121.30(13) . . ?
C19 C18 C17 118.46(12) . . ?
C19 C18 C22 120.22(13) . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.57(12) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C23 120.76(11) . . ?
C19 C20 C15 118.46(12) . . ?
C19 C20 C23 120.76(12) . . ?
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 . . ?
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 2.1000(12) . ?
F1 C25 1.3485(15) . ?
F2 C26 1.3468(15) . ?
C24 C25 1.3823(18) . ?
C24 C26 1.3870(18) 2 ?
C25 C26 1.3824(18) . ?
Se1 C1 1.8650(12) . ?
N1 C1 1.3502(15) . ?
N1 C2 1.4935(15) . ?
N1 C6 1.4495(15) . ?
N2 C1 1.3511(15) . ?
N2 C5 1.4822(15) . ?
N2 C15 1.4455(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5214(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.527(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5164(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.3975(17) . ?
C6 C11 1.3974(17) . ?
C7 C8 1.3992(18) . ?
C7 C12 1.5044(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.3907(19) . ?
C9 C10 1.3952(19) . ?
C9 C13 1.5111(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.3928(17) . ?
C11 C14 1.5009(18) . ?
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 1.3981(17) . ?
C15 C20 1.4006(18) . ?
C16 C17 1.3998(17) . ?
C16 C21 1.5062(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.3933(19) . ?
C18 C19 1.3928(19) . ?
C18 C22 1.5088(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.3929(18) . ?
C20 C23 1.5060(18) . ?
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 . ?
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
_geom_hbond_publ_flag
C2 H2B Se1 0.99 2.83 3.5653(13) 131.9 1_655 yes
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 0.98(17) . . . . ?
I1 C24 C25 C26 -179.07(10) . . . . ?
F1 C25 C26 F2 -0.52(19) . . . . ?
F1 C25 C26 C24 179.85(12) . . . 2 ?
C24 C25 C26 F2 179.52(12) . . . . ?
C24 C25 C26 C24 -0.1(2) . . . 2 ?
C26 C24 C25 F1 -179.85(12) 2 . . . ?
C26 C24 C25 C26 0.1(2) 2 . . . ?
N1 C2 C3 C4 78.75(15) . . . . ?
N1 C6 C7 C8 -172.96(11) . . . . ?
N1 C6 C7 C12 8.40(17) . . . . ?
N1 C6 C11 C10 174.70(11) . . . . ?
N1 C6 C11 C14 -5.15(17) . . . . ?
N2 C15 C16 C17 -175.78(11) . . . . ?
N2 C15 C16 C21 6.30(19) . . . . ?
N2 C15 C20 C19 176.06(11) . . . . ?
N2 C15 C20 C23 -5.37(18) . . . . ?
C1 N1 C2 C3 -22.31(19) . . . . ?
C1 N1 C6 C7 -90.75(14) . . . . ?
C1 N1 C6 C11 95.54(14) . . . . ?
C1 N2 C5 C4 85.67(14) . . . . ?
C1 N2 C15 C16 -91.52(15) . . . . ?
C1 N2 C15 C20 92.20(14) . . . . ?
C2 N1 C1 Se1 157.41(10) . . . . ?
C2 N1 C1 N2 -22.01(19) . . . . ?
C2 N1 C6 C7 93.64(13) . . . . ?
C2 N1 C6 C11 -80.07(14) . . . . ?
C2 C3 C4 C5 -37.50(15) . . . . ?
C3 C4 C5 N2 -48.67(15) . . . . ?
C5 N2 C1 Se1 160.90(9) . . . . ?
C5 N2 C1 N1 -19.67(17) . . . . ?
C5 N2 C15 C16 101.20(13) . . . . ?
C5 N2 C15 C20 -75.08(14) . . . . ?
C6 N1 C1 Se1 -17.46(16) . . . . ?
C6 N1 C1 N2 163.12(11) . . . . ?
C6 N1 C2 C3 152.96(11) . . . . ?
C6 C7 C8 C9 -1.18(19) . . . . ?
C7 C6 C11 C10 1.21(18) . . . . ?
C7 C6 C11 C14 -178.64(11) . . . . ?
C7 C8 C9 C10 -0.01(19) . . . . ?
C7 C8 C9 C13 -179.14(12) . . . . ?
C8 C9 C10 C11 1.90(19) . . . . ?
C9 C10 C11 C6 -2.48(18) . . . . ?
C9 C10 C11 C14 177.38(12) . . . . ?
C11 C6 C7 C8 0.56(18) . . . . ?
C11 C6 C7 C12 -178.08(12) . . . . ?
C12 C7 C8 C9 177.47(12) . . . . ?
C13 C9 C10 C11 -178.96(12) . . . . ?
C15 N2 C1 Se1 -5.62(15) . . . . ?
C15 N2 C1 N1 173.81(11) . . . . ?
C15 N2 C5 C4 -107.11(12) . . . . ?
C15 C16 C17 C18 -0.10(19) . . . . ?
C16 C15 C20 C19 -0.15(19) . . . . ?
C16 C15 C20 C23 178.42(12) . . . . ?
C16 C17 C18 C19 -0.4(2) . . . . ?
C16 C17 C18 C22 -178.86(13) . . . . ?
C17 C18 C19 C20 0.6(2) . . . . ?
C18 C19 C20 C15 -0.3(2) . . . . ?
C18 C19 C20 C23 -178.91(13) . . . . ?
C20 C15 C16 C17 0.36(18) . . . . ?
C20 C15 C16 C21 -177.56(12) . . . . ?
C21 C16 C17 C18 177.85(13) . . . . ?
C22 C18 C19 C20 179.10(13) . . . . ?

_cod_database_fobs_code 2109062
