#------------------------------------------------------------------------------
#$Date: 2022-09-02 05:02:30 +0300 (Fri, 02 Sep 2022) $
#$Revision: 277574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/90/2109063.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_2109063
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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 109.9980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3377(6)
_cell_length_b                   15.2129(6)
_cell_length_c                   13.0613(5)
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.01
_cell_volume                     2490.41(18)
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0422
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53110
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.105
_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    1.401
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6829
_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    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plank
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   'not measured'
_exptl_transmission_factor_min   'not measured'
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0119P)²+3.5016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5146
_reflns_number_total             5713
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rm5061sup1.cif
_cod_data_source_block           2SDiazMesS_14F4DIB_m
_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_database_code               2109063
_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   0.918
_shelx_estimated_absorpt_t_min   0.786
_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:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C2(H2A,H2B)
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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
I1 I 1.13129(2) 0.62340(2) 0.73210(2) 0.02337(5) Uani 1 1 d . . . . .
S1 S 0.37912(4) 0.79965(3) 0.39037(4) 0.01687(10) Uani 1 1 d . . . . .
F2 F 1.20421(9) 0.46075(8) 0.62252(10) 0.0246(3) Uani 1 1 d . . . . .
C3 C 0.49185(16) 0.57412(13) 0.63523(16) 0.0197(4) Uani 1 1 d . . . . .
H3A H 0.507766 0.571162 0.566630 0.024 Uiso 1 1 calc R U . . .
H3B H 0.495107 0.513619 0.664116 0.024 Uiso 1 1 calc R U . . .
F1 F 0.89329(10) 0.63241(8) 0.55695(11) 0.0277(3) Uani 1 1 d . . . . .
C4 C 0.57620(17) 0.63074(13) 0.71771(16) 0.0205(4) Uani 1 1 d . . . . .
H4A H 0.580688 0.614476 0.792545 0.025 Uiso 1 1 calc R U . . .
H4B H 0.646794 0.620042 0.710729 0.025 Uiso 1 1 calc R U . . .
N2 N 0.51882(13) 0.75272(10) 0.58183(12) 0.0147(3) Uani 1 1 d . . . . .
N1 N 0.35196(13) 0.68429(10) 0.53150(13) 0.0160(3) Uani 1 1 d . . . . .
C7 C 0.17559(16) 0.74841(13) 0.49860(15) 0.0175(4) Uani 1 1 d . . . . .
C6 C 0.23958(15) 0.68838(12) 0.46805(15) 0.0158(4) Uani 1 1 d . . . . .
C5 C 0.54739(16) 0.72763(13) 0.69791(15) 0.0181(4) Uani 1 1 d . . . . .
H5A H 0.486460 0.740690 0.722401 0.022 Uiso 1 1 calc R U . . .
H5B H 0.608722 0.763662 0.742145 0.022 Uiso 1 1 calc R U . . .
C1 C 0.41943(15) 0.74179(12) 0.50860(15) 0.0150(4) Uani 1 1 d . . . . .
C9 C 0.02180(17) 0.69461(15) 0.35007(16) 0.0231(4) Uani 1 1 d . . . . .
C8 C 0.06698(16) 0.75008(14) 0.43857(16) 0.0207(4) Uani 1 1 d . . . . .
H8 H 0.022401 0.790268 0.458626 0.025 Uiso 1 1 calc R U . . .
C2 C 0.38031(16) 0.61042(13) 0.61133(16) 0.0191(4) Uani 1 1 d . . . . .
H2A H 0.328331 0.562203 0.583017 0.023 Uiso 1 1 calc R U . . .
H2B H 0.373286 0.630968 0.680481 0.023 Uiso 1 1 calc R U . . .
C10 C 0.08751(18) 0.63467(14) 0.32334(16) 0.0231(4) Uani 1 1 d . . . . .
H10 H 0.057102 0.595635 0.264016 0.028 Uiso 1 1 calc R U . . .
C11 C 0.19666(17) 0.63011(13) 0.38093(16) 0.0195(4) Uani 1 1 d . . . . .
C12 C 0.22371(17) 0.81173(13) 0.59116(16) 0.0210(4) Uani 1 1 d . . . . .
H12A H 0.269204 0.853852 0.570764 0.031 Uiso 1 1 calc R U . . .
H12B H 0.266613 0.779145 0.656085 0.031 Uiso 1 1 calc R U . . .
H12C H 0.166598 0.843371 0.606828 0.031 Uiso 1 1 calc R U . . .
C13 C -0.09471(18) 0.70211(18) 0.28121(19) 0.0341(5) Uani 1 1 d . . . . .
H13A H -0.103903 0.748966 0.227269 0.051 Uiso 1 1 calc R U . . .
H13B H -0.136456 0.715991 0.327978 0.051 Uiso 1 1 calc R U . . .
H13C H -0.119375 0.646242 0.243700 0.051 Uiso 1 1 calc R U . . .
C14 C 0.26688(19) 0.56723(14) 0.34765(18) 0.0271(5) Uani 1 1 d . . . . .
H14A H 0.325501 0.599716 0.335980 0.041 Uiso 1 1 calc R U . . .
H14B H 0.224842 0.537511 0.280017 0.041 Uiso 1 1 calc R U . . .
H14C H 0.296064 0.523481 0.405261 0.041 Uiso 1 1 calc R U . . .
C15 C 0.59767(15) 0.80265(12) 0.55321(15) 0.0150(4) Uani 1 1 d . . . . .
C16 C 0.65956(16) 0.76027(12) 0.50068(15) 0.0168(4) Uani 1 1 d . . . . .
C17 C 0.74017(16) 0.80762(13) 0.48114(16) 0.0189(4) Uani 1 1 d . . . . .
H17 H 0.783238 0.779208 0.446315 0.023 Uiso 1 1 calc R U . . .
C18 C 0.75976(16) 0.89553(14) 0.51109(17) 0.0209(4) Uani 1 1 d . . . . .
C19 C 0.69446(16) 0.93662(13) 0.56040(16) 0.0200(4) Uani 1 1 d . . . . .
H19 H 0.705433 0.997049 0.579236 0.024 Uiso 1 1 calc R U . . .
C20 C 0.61359(16) 0.89121(12) 0.58269(16) 0.0178(4) Uani 1 1 d . . . . .
C21 C 0.63786(17) 0.66612(13) 0.46366(17) 0.0201(4) Uani 1 1 d . . . . .
H21A H 0.681050 0.650551 0.418891 0.030 Uiso 1 1 calc R U . . .
H21B H 0.562061 0.659194 0.420626 0.030 Uiso 1 1 calc R U . . .
H21C H 0.656351 0.627415 0.527417 0.030 Uiso 1 1 calc R U . . .
C22 C 0.84933(19) 0.94472(16) 0.4908(2) 0.0313(5) Uani 1 1 d . . . . .
H22A H 0.917182 0.915133 0.528783 0.047 Uiso 1 1 calc R U . . .
H22B H 0.852020 1.005002 0.518111 0.047 Uiso 1 1 calc R U . . .
H22C H 0.837020 0.946004 0.412458 0.047 Uiso 1 1 calc R U . . .
C23 C 0.54430(18) 0.93782(13) 0.63567(18) 0.0235(4) Uani 1 1 d . . . . .
H23A H 0.565134 0.919970 0.712213 0.035 Uiso 1 1 calc R U . . .
H23B H 0.469410 0.922293 0.597744 0.035 Uiso 1 1 calc R U . . .
H23C H 0.553302 1.001505 0.631499 0.035 Uiso 1 1 calc R U . . .
C24 C 1.05153(15) 0.54933(12) 0.59479(15) 0.0161(4) Uani 1 1 d . . . . .
C25 C 0.94751(16) 0.56681(12) 0.53043(16) 0.0178(4) Uani 1 1 d . . . . .
C26 C 1.10289(15) 0.48147(13) 0.56245(16) 0.0173(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 0.0033 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
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C2 C3 C4 111.94(17) . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 110.08(16) . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C1 N2 C5 122.58(16) . . ?
C1 N2 C15 120.32(15) . . ?
C15 N2 C5 116.39(15) . . ?
C6 N1 C2 113.50(15) . . ?
C1 N1 C6 118.75(15) . . ?
C1 N1 C2 127.59(16) . . ?
C6 C7 C12 120.83(18) . . ?
C8 C7 C6 118.07(18) . . ?
C8 C7 C12 121.06(18) . . ?
C7 C6 N1 118.63(17) . . ?
C7 C6 C11 121.69(18) . . ?
C11 C6 N1 119.62(17) . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
N2 C5 C4 112.63(15) . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N2 C1 S1 120.54(14) . . ?
N2 C1 N1 119.04(16) . . ?
N1 C1 S1 120.42(14) . . ?
C8 C9 C13 120.9(2) . . ?
C10 C9 C8 118.41(19) . . ?
C10 C9 C13 120.6(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 121.9(2) . . ?
C9 C8 H8 119.0 . . ?
C3 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
N1 C2 C3 114.51(16) . . ?
N1 C2 H2A 108.6 . . ?
N1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 121.96(19) . . ?
C11 C10 H10 119.0 . . ?
C6 C11 C14 121.03(19) . . ?
C10 C11 C6 117.93(19) . . ?
C10 C11 C14 120.99(19) . . ?
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 119.22(17) . . ?
C20 C15 N2 119.38(17) . . ?
C20 C15 C16 121.35(18) . . ?
C15 C16 C21 120.97(18) . . ?
C17 C16 C15 118.37(18) . . ?
C17 C16 C21 120.65(18) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.96(19) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C19 118.21(19) . . ?
C17 C18 C22 120.7(2) . . ?
C19 C18 C22 121.04(19) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.63(18) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C23 121.38(18) . . ?
C19 C20 C15 118.43(18) . . ?
C19 C20 C23 120.18(18) . . ?
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 122.20(14) . . ?
C25 C24 C26 117.24(17) . . ?
C26 C24 I1 120.53(14) . . ?
F1 C25 C24 120.20(17) . . ?
F1 C25 C26 118.55(18) . 3_766 ?
C24 C25 C26 121.25(18) . 3_766 ?
F2 C26 C24 119.99(17) . . ?
F2 C26 C25 118.50(17) . 3_766 ?
C25 C26 C24 121.51(18) 3_766 . ?
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 2.0768(19) . ?
S1 C1 1.6973(19) . ?
F2 C26 1.348(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.530(3) . ?
C3 C2 1.516(3) . ?
F1 C25 1.346(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.523(3) . ?
N2 C5 1.481(2) . ?
N2 C1 1.354(2) . ?
N2 C15 1.446(2) . ?
N1 C6 1.445(2) . ?
N1 C1 1.360(2) . ?
N1 C2 1.491(2) . ?
C7 C6 1.398(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.507(3) . ?
C6 C11 1.401(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C9 C8 1.391(3) . ?
C9 C10 1.390(3) . ?
C9 C13 1.510(3) . ?
C8 H8 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.393(3) . ?
C11 C14 1.503(3) . ?
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 1.398(3) . ?
C15 C20 1.397(3) . ?
C16 C17 1.388(3) . ?
C16 C21 1.508(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(3) . ?
C18 C19 1.396(3) . ?
C18 C22 1.508(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(3) . ?
C20 C23 1.508(3) . ?
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 1.380(3) . ?
C24 C26 1.382(3) . ?
C25 C26 1.380(3) 3_766 ?
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 H2A F2 0.99 2.44 3.310(2) 145.8 1_455
C2 H2B S1 0.99 2.91 3.898(2) 172.9 4_576
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 -1.5(3) . . . . ?
I1 C24 C25 C26 177.90(15) . . . 3_766 ?
I1 C24 C26 F2 2.6(3) . . . . ?
I1 C24 C26 C25 -177.94(15) . . . 3_766 ?
C3 C4 C5 N2 -48.2(2) . . . . ?
C4 C3 C2 N1 80.6(2) . . . . ?
N2 C15 C16 C17 -175.28(16) . . . . ?
N2 C15 C16 C21 6.2(3) . . . . ?
N2 C15 C20 C19 176.04(17) . . . . ?
N2 C15 C20 C23 -5.0(3) . . . . ?
N1 C6 C11 C10 178.49(17) . . . . ?
N1 C6 C11 C14 -4.0(3) . . . . ?
C7 C6 C11 C10 1.3(3) . . . . ?
C7 C6 C11 C14 178.73(18) . . . . ?
C6 N1 C1 S1 -14.7(2) . . . . ?
C6 N1 C1 N2 164.77(16) . . . . ?
C6 N1 C2 C3 149.76(17) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C5 N2 C1 S1 159.96(14) . . . . ?
C5 N2 C1 N1 -19.5(3) . . . . ?
C5 N2 C15 C16 103.2(2) . . . . ?
C5 N2 C15 C20 -74.1(2) . . . . ?
C1 N2 C5 C4 84.3(2) . . . . ?
C1 N2 C15 C16 -86.2(2) . . . . ?
C1 N2 C15 C20 96.5(2) . . . . ?
C1 N1 C6 C7 -84.5(2) . . . . ?
C1 N1 C6 C11 98.2(2) . . . . ?
C1 N1 C2 C3 -25.6(3) . . . . ?
C9 C10 C11 C6 0.0(3) . . . . ?
C9 C10 C11 C14 -177.48(19) . . . . ?
C8 C7 C6 N1 -178.33(17) . . . . ?
C8 C7 C6 C11 -1.1(3) . . . . ?
C8 C9 C10 C11 -1.4(3) . . . . ?
C2 C3 C4 C5 -37.8(2) . . . . ?
C2 N1 C6 C7 99.7(2) . . . . ?
C2 N1 C6 C11 -77.6(2) . . . . ?
C2 N1 C1 S1 160.45(15) . . . . ?
C2 N1 C1 N2 -20.1(3) . . . . ?
C10 C9 C8 C7 1.6(3) . . . . ?
C12 C7 C6 N1 4.0(3) . . . . ?
C12 C7 C6 C11 -178.79(18) . . . . ?
C12 C7 C8 C9 177.33(18) . . . . ?
C13 C9 C8 C7 -175.53(19) . . . . ?
C13 C9 C10 C11 175.7(2) . . . . ?
C15 N2 C5 C4 -105.26(19) . . . . ?
C15 N2 C1 S1 -10.1(2) . . . . ?
C15 N2 C1 N1 170.45(16) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C16 C15 C20 C19 -1.2(3) . . . . ?
C16 C15 C20 C23 177.77(18) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C16 C17 C18 C22 178.75(19) . . . . ?
C17 C18 C19 C20 1.9(3) . . . . ?
C18 C19 C20 C15 -0.8(3) . . . . ?
C18 C19 C20 C23 -179.77(19) . . . . ?
C20 C15 C16 C17 2.0(3) . . . . ?
C20 C15 C16 C21 -176.61(17) . . . . ?
C21 C16 C17 C18 177.80(18) . . . . ?
C22 C18 C19 C20 -178.0(2) . . . . ?
C25 C24 C26 F2 -179.39(17) . . . . ?
C25 C24 C26 C25 0.1(3) . . . 3_766 ?
C26 C24 C25 F1 -179.51(17) . . . . ?
C26 C24 C25 C26 -0.1(3) . . . 3_766 ?

_cod_database_fobs_code 2109063
