#------------------------------------------------------------------------------
#$Date: 2022-12-20 12:58:25 +0200 (Tue, 20 Dec 2022) $
#$Revision: 279947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/20/2022094.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_2022094
loop_
_publ_author_name
'Nwachukwu, Chideraa I.'
'Patton, Leanna J.'
'Bowling, Nathan P.'
'Bosch, Eric'
_publ_section_title
;
 Ditopic halogen bonding with bipyrimidines and activated pyrimidines
;
_journal_coeditor_code           FN3332
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620005082
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C14 H13 N3, C6 F4 I2'
_chemical_formula_moiety         'C14 H13 N3, C6 F4 I2'
_chemical_formula_sum            'C20 H13 F4 I2 N3'
_chemical_formula_weight         625.13
_chemical_name_systematic
'2-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine--1,2,3,5-tetrafluoro-4,6-diiodobenzene (1/1)'
_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
_audit_creation_method           SHELXL2018
_cell_angle_alpha                100.0650(10)
_cell_angle_beta                 95.2850(10)
_cell_angle_gamma                107.2250(10)
_cell_formula_units_Z            4
_cell_length_a                   9.1740(7)
_cell_length_b                   14.0178(10)
_cell_length_c                   17.5605(13)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.35
_cell_volume                     2098.8(3)
_computing_cell_refinement
;
SMART (Bruker, 2016)
;
_computing_data_collection
;
SMART (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
X-SEED (Barbour, 2001)
;
_computing_publication_material
;
X-SEED (Barbour, 2001)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26355
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.090
_diffrn_reflns_theta_min         1.556
_exptl_absorpt_coefficient_mu    3.042
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       cut
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.174
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         9224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0241P)²+0.6867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                8375
_reflns_number_total             9224
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            fn3332sup1.cif
_cod_data_source_block           4_eb814_a
_cod_depositor_comments
;

2022-12-20
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40 H26 F8 I4 N6'
_cod_original_formula_weight         1250.27
_cod_original_formula_moiety         '2(C14 H13 N3), 2(C6 F4 I2)'
_cod_original_formula_iupac          '2C14 H13 N3, 2C6 F4 I2'
_cod_original_formula_units_Z            2
_cod_database_code               2022094
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.01383(2) 0.28785(2) 0.05480(2) 0.01866(4) Uani d 1 . .
F F1 -0.29851(17) 0.16750(12) -0.06022(8) 0.0234(3) Uani d 1 . .
N N1 0.3243(2) 0.34365(15) 0.01771(12) 0.0166(4) Uani d 1 . .
C C1 0.3477(3) 0.31927(18) -0.05610(14) 0.0186(5) Uani d 1 . .
H H1 0.261144 0.281868 -0.095103 0.022 Uiso calc 1 . .
I I2 -0.65899(2) 0.05764(2) -0.07293(2) 0.01721(4) Uani d 1 . .
F F2 -0.66975(16) 0.13500(12) 0.11002(9) 0.0262(3) Uani d 1 . .
N N2 0.5967(2) 0.42626(16) 0.05520(12) 0.0175(4) Uani d 1 . .
C C2 0.4932(3) 0.34632(19) -0.07814(15) 0.0192(5) Uani d 1 . .
H H2 0.508072 0.328417 -0.130908 0.023 Uiso calc 1 . .
I I3 0.85764(2) 0.54755(2) 0.17666(2) 0.01709(4) Uani d 1 . .
F F3 -0.44678(17) 0.24057(12) 0.23158(8) 0.0257(3) Uani d 1 . .
N N3 0.3471(2) 0.59644(17) 0.52730(12) 0.0201(5) Uani d 1 . .
C C3 0.6155(3) 0.40069(19) -0.01934(15) 0.0195(5) Uani d 1 . .
H H3 0.716849 0.420628 -0.032422 0.023 Uiso calc 1 . .
I I4 1.12375(2) 0.78072(2) 0.51038(2) 0.01727(4) Uani d 1 . .
F F4 -0.14869(17) 0.30235(11) 0.21104(8) 0.0223(3) Uani d 1 . .
N N4 1.0435(2) 0.83658(16) 0.66195(12) 0.0191(4) Uani d 1 . .
C C4 0.4508(3) 0.39684(18) 0.07058(14) 0.0151(5) Uani d 1 . .
F F5 0.88976(15) 0.65121(11) 0.35745(8) 0.0197(3) Uani d 1 . .
N N5 1.1087(2) 0.92578(16) 0.79570(12) 0.0176(4) Uani d 1 . .
C C5 0.4270(3) 0.42633(19) 0.14981(14) 0.0182(5) Uani d 1 . .
F F6 1.42714(16) 0.81466(11) 0.42497(9) 0.0243(3) Uani d 1 . .
N N6 2.0672(2) 1.09674(17) 0.67626(13) 0.0225(5) Uani d 1 . .
C C6 0.4048(3) 0.45375(19) 0.21490(15) 0.0181(5) Uani d 1 . .
F F7 1.46342(16) 0.75035(13) 0.27629(9) 0.0300(4) Uani d 1 . .
C C7 0.3872(3) 0.48979(19) 0.29340(14) 0.0171(5) Uani d 1 . .
F F8 1.21991(17) 0.63395(13) 0.16906(9) 0.0295(4) Uani d 1 . .
C C8 0.2453(3) 0.45855(19) 0.32093(15) 0.0182(5) Uani d 1 . .
H H8 0.156880 0.413356 0.286101 0.022 Uiso calc 1 . .
C C9 0.2326(3) 0.49255(19) 0.39781(15) 0.0174(5) Uani d 1 . .
H H9 0.135732 0.469417 0.415193 0.021 Uiso calc 1 . .
C C10 0.3607(3) 0.56111(18) 0.45137(14) 0.0163(5) Uani d 1 . .
C C11 0.5024(3) 0.59344(19) 0.42259(14) 0.0170(5) Uani d 1 . .
H H11 0.590462 0.640473 0.456626 0.020 Uiso calc 1 . .
C C12 0.5146(3) 0.55782(19) 0.34612(15) 0.0189(5) Uani d 1 . .
H H12 0.611577 0.579836 0.328622 0.023 Uiso calc 1 . .
C C13 0.2122(3) 0.5466(2) 0.56038(16) 0.0247(6) Uani d 1 . .
H H13A 0.122533 0.562652 0.538163 0.037 Uiso calc 1 . .
H H13B 0.231471 0.571121 0.617317 0.037 Uiso calc 1 . .
H H13C 0.191680 0.472456 0.547922 0.037 Uiso calc 1 . .
C C14 0.4766(3) 0.6724(2) 0.57970(16) 0.0261(6) Uani d 1 . .
H H14A 0.555727 0.641302 0.592697 0.039 Uiso calc 1 . .
H H14B 0.441434 0.698360 0.627727 0.039 Uiso calc 1 . .
H H14C 0.520342 0.728965 0.554120 0.039 Uiso calc 1 . .
C C15 -0.2167(3) 0.23794(18) 0.07389(14) 0.0167(5) Uani d 1 . .
C C16 -0.3351(3) 0.18531(18) 0.01254(14) 0.0166(5) Uani d 1 . .
C C17 -0.4891(3) 0.14794(18) 0.02118(14) 0.0169(5) Uani d 1 . .
C C18 -0.5228(3) 0.16846(19) 0.09641(15) 0.0187(5) Uani d 1 . .
C C19 -0.4097(3) 0.22148(19) 0.15931(14) 0.0181(5) Uani d 1 . .
C C20 -0.2573(3) 0.25419(18) 0.14763(14) 0.0175(5) Uani d 1 . .
C C21 1.0472(3) 0.63818(18) 0.26077(14) 0.0157(5) Uani d 1 . .
C C22 1.0333(3) 0.67444(18) 0.33750(14) 0.0146(5) Uani d 1 . .
C C23 1.1557(3) 0.73286(18) 0.39466(14) 0.0161(5) Uani d 1 . .
C C24 1.3013(3) 0.75763(19) 0.37278(15) 0.0181(5) Uani d 1 . .
C C25 1.3215(3) 0.7243(2) 0.29693(15) 0.0207(5) Uani d 1 . .
C C26 1.1958(3) 0.66498(19) 0.24240(15) 0.0189(5) Uani d 1 . .
C C27 0.8960(3) 0.80064(19) 0.67321(15) 0.0205(5) Uani d 1 . .
H H27 0.821300 0.757305 0.630398 0.025 Uiso calc 1 . .
C C28 0.8489(3) 0.82401(19) 0.74399(15) 0.0206(5) Uani d 1 . .
H H28 0.744305 0.797265 0.751160 0.025 Uiso calc 1 . .
C C29 0.9611(3) 0.88851(19) 0.80456(15) 0.0198(5) Uani d 1 . .
H H29 0.931891 0.906848 0.854169 0.024 Uiso calc 1 . .
C C30 1.1437(3) 0.89742(18) 0.72425(14) 0.0154(5) Uani d 1 . .
C C31 1.3025(3) 0.93454(19) 0.71349(15) 0.0189(5) Uani d 1 . .
C C32 1.4343(3) 0.96259(19) 0.70317(15) 0.0189(5) Uani d 1 . .
C C33 1.5941(3) 0.99660(18) 0.69455(15) 0.0180(5) Uani d 1 . .
C C34 1.7046(3) 1.05532(19) 0.75934(15) 0.0192(5) Uani d 1 . .
H H34 1.672190 1.071976 0.808392 0.023 Uiso calc 1 . .
C C35 1.8596(3) 1.08942(19) 0.75311(15) 0.0188(5) Uani d 1 . .
H H35 1.931828 1.129748 0.797843 0.023 Uiso calc 1 . .
C C36 1.9126(3) 1.06565(18) 0.68200(14) 0.0163(5) Uani d 1 . .
C C37 1.8002(3) 1.00715(18) 0.61632(14) 0.0172(5) Uani d 1 . .
H H37 1.831828 0.990458 0.567090 0.021 Uiso calc 1 . .
C C38 1.6458(3) 0.97431(18) 0.62308(14) 0.0174(5) Uani d 1 . .
H H38 1.572675 0.935640 0.578210 0.021 Uiso calc 1 . .
C C39 2.1782(3) 1.1623(2) 0.74254(17) 0.0272(6) Uani d 1 . .
H H39A 2.160272 1.228408 0.754727 0.041 Uiso calc 1 . .
H H39B 2.282907 1.172574 0.729895 0.041 Uiso calc 1 . .
H H39C 2.166861 1.130220 0.787920 0.041 Uiso calc 1 . .
C C40 2.1221(3) 1.0737(2) 0.60229(15) 0.0224(6) Uani d 1 . .
H H40A 2.083757 0.999716 0.581363 0.034 Uiso calc 1 . .
H H40B 2.235292 1.097143 0.610735 0.034 Uiso calc 1 . .
H H40C 2.084347 1.108584 0.564957 0.034 Uiso calc 1 . .
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'
N N 0.0061 0.0033 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C4 . . 116.2(2) ?
N1 C1 C2 . . 122.7(2) ?
N1 C1 H1 . . 118.7 ?
C2 C1 H1 . . 118.7 ?
C3 N2 C4 . . 116.4(2) ?
C3 C2 C1 . . 116.5(2) ?
C3 C2 H2 . . 121.7 ?
C1 C2 H2 . . 121.7 ?
C10 N3 C14 . . 120.6(2) ?
C10 N3 C13 . . 120.4(2) ?
C14 N3 C13 . . 118.3(2) ?
N2 C3 C2 . . 122.5(2) ?
N2 C3 H3 . . 118.8 ?
C2 C3 H3 . . 118.8 ?
C30 N4 C27 . . 116.1(2) ?
N1 C4 N2 . . 125.6(2) ?
N1 C4 C5 . . 116.9(2) ?
N2 C4 C5 . . 117.5(2) ?
C29 N5 C30 . . 116.3(2) ?
C6 C5 C4 . . 177.4(3) ?
C36 N6 C39 . . 120.1(2) ?
C36 N6 C40 . . 121.5(2) ?
C39 N6 C40 . . 118.1(2) ?
C5 C6 C7 . . 176.8(3) ?
C12 C7 C8 . . 118.0(2) ?
C12 C7 C6 . . 119.9(2) ?
C8 C7 C6 . . 122.2(2) ?
C9 C8 C7 . . 120.9(2) ?
C9 C8 H8 . . 119.5 ?
C7 C8 H8 . . 119.5 ?
C8 C9 C10 . . 121.5(2) ?
C8 C9 H9 . . 119.3 ?
C10 C9 H9 . . 119.3 ?
N3 C10 C9 . . 121.4(2) ?
N3 C10 C11 . . 121.5(2) ?
C9 C10 C11 . . 117.1(2) ?
C12 C11 C10 . . 121.0(2) ?
C12 C11 H11 . . 119.5 ?
C10 C11 H11 . . 119.5 ?
C11 C12 C7 . . 121.5(2) ?
C11 C12 H12 . . 119.2 ?
C7 C12 H12 . . 119.2 ?
N3 C13 H13A . . 109.5 ?
N3 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
N3 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N3 C14 H14A . . 109.5 ?
N3 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
N3 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C20 C15 C16 . . 116.9(2) ?
C20 C15 I1 . . 122.01(18) ?
C16 C15 I1 . . 121.06(18) ?
F1 C16 C15 . . 118.2(2) ?
F1 C16 C17 . . 117.7(2) ?
C15 C16 C17 . . 124.1(2) ?
C18 C17 C16 . . 116.2(2) ?
C18 C17 I2 . . 121.82(18) ?
C16 C17 I2 . . 121.83(18) ?
F2 C18 C19 . . 117.9(2) ?
F2 C18 C17 . . 120.1(2) ?
C19 C18 C17 . . 122.0(2) ?
F3 C19 C18 . . 120.4(2) ?
F3 C19 C20 . . 120.3(2) ?
C18 C19 C20 . . 119.3(2) ?
F4 C20 C15 . . 120.8(2) ?
F4 C20 C19 . . 117.8(2) ?
C15 C20 C19 . . 121.4(2) ?
C22 C21 C26 . . 116.0(2) ?
C22 C21 I3 . . 122.78(17) ?
C26 C21 I3 . . 121.25(18) ?
F5 C22 C23 . . 117.9(2) ?
F5 C22 C21 . . 117.7(2) ?
C23 C22 C21 . . 124.3(2) ?
C22 C23 C24 . . 117.1(2) ?
C22 C23 I4 . . 121.55(17) ?
C24 C23 I4 . . 121.33(18) ?
F6 C24 C25 . . 118.2(2) ?
F6 C24 C23 . . 120.9(2) ?
C25 C24 C23 . . 120.9(2) ?
F7 C25 C26 . . 120.1(2) ?
F7 C25 C24 . . 120.2(2) ?
C26 C25 C24 . . 119.7(2) ?
F8 C26 C25 . . 118.0(2) ?
F8 C26 C21 . . 120.0(2) ?
C25 C26 C21 . . 122.0(2) ?
N4 C27 C28 . . 122.6(2) ?
N4 C27 H27 . . 118.7 ?
C28 C27 H27 . . 118.7 ?
C27 C28 C29 . . 116.8(2) ?
C27 C28 H28 . . 121.6 ?
C29 C28 H28 . . 121.6 ?
N5 C29 C28 . . 122.4(2) ?
N5 C29 H29 . . 118.8 ?
C28 C29 H29 . . 118.8 ?
N4 C30 N5 . . 125.8(2) ?
N4 C30 C31 . . 116.7(2) ?
N5 C30 C31 . . 117.6(2) ?
C32 C31 C30 . . 178.0(3) ?
C31 C32 C33 . . 177.4(3) ?
C38 C33 C34 . . 117.9(2) ?
C38 C33 C32 . . 122.5(2) ?
C34 C33 C32 . . 119.6(2) ?
C35 C34 C33 . . 121.1(2) ?
C35 C34 H34 . . 119.4 ?
C33 C34 H34 . . 119.4 ?
C34 C35 C36 . . 121.3(2) ?
C34 C35 H35 . . 119.4 ?
C36 C35 H35 . . 119.4 ?
N6 C36 C35 . . 121.4(2) ?
N6 C36 C37 . . 121.3(2) ?
C35 C36 C37 . . 117.3(2) ?
C38 C37 C36 . . 120.8(2) ?
C38 C37 H37 . . 119.6 ?
C36 C37 H37 . . 119.6 ?
C37 C38 C33 . . 121.5(2) ?
C37 C38 H38 . . 119.3 ?
C33 C38 H38 . . 119.3 ?
N6 C39 H39A . . 109.5 ?
N6 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
N6 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
N6 C40 H40A . . 109.5 ?
N6 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
N6 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 C15 . 2.101(2) ?
F1 C16 . 1.351(3) ?
N1 C1 . 1.335(3) ?
N1 C4 . 1.346(3) ?
C1 C2 . 1.386(4) ?
C1 H1 . 0.9500 ?
I2 C17 . 2.095(2) ?
F2 C18 . 1.349(3) ?
N2 C3 . 1.336(3) ?
N2 C4 . 1.346(3) ?
C2 C3 . 1.383(4) ?
C2 H2 . 0.9500 ?
I3 C21 . 2.094(2) ?
F3 C19 . 1.346(3) ?
N3 C10 . 1.369(3) ?
N3 C14 . 1.449(3) ?
N3 C13 . 1.456(3) ?
C3 H3 . 0.9500 ?
I4 C23 . 2.101(2) ?
F4 C20 . 1.350(3) ?
N4 C30 . 1.339(3) ?
N4 C27 . 1.344(3) ?
C4 C5 . 1.436(3) ?
F5 C22 . 1.354(3) ?
N5 C29 . 1.334(3) ?
N5 C30 . 1.346(3) ?
C5 C6 . 1.196(3) ?
F6 C24 . 1.347(3) ?
N6 C36 . 1.373(3) ?
N6 C39 . 1.446(3) ?
N6 C40 . 1.455(3) ?
C6 C7 . 1.424(3) ?
F7 C25 . 1.346(3) ?
C7 C12 . 1.401(3) ?
C7 C8 . 1.404(3) ?
F8 C26 . 1.345(3) ?
C8 C9 . 1.378(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.414(3) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.415(3) ?
C11 C12 . 1.375(3) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
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 C20 . 1.380(3) ?
C15 C16 . 1.384(3) ?
C16 C17 . 1.386(3) ?
C17 C18 . 1.385(3) ?
C18 C19 . 1.376(4) ?
C19 C20 . 1.383(3) ?
C21 C22 . 1.386(3) ?
C21 C26 . 1.387(3) ?
C22 C23 . 1.378(3) ?
C23 C24 . 1.385(3) ?
C24 C25 . 1.381(4) ?
C25 C26 . 1.374(4) ?
C27 C28 . 1.371(4) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.386(4) ?
C28 H28 . 0.9500 ?
C29 H29 . 0.9500 ?
C30 C31 . 1.437(3) ?
C31 C32 . 1.196(3) ?
C32 C33 . 1.433(3) ?
C33 C38 . 1.399(3) ?
C33 C34 . 1.402(3) ?
C34 C35 . 1.382(3) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.403(3) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.420(3) ?
C37 C38 . 1.377(3) ?
C37 H37 . 0.9500 ?
C38 H38 . 0.9500 ?
C39 H39A . 0.9800 ?
C39 H39B . 0.9800 ?
C39 H39C . 0.9800 ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 F8 2_765 0.95 2.57 3.170(3) 121.4 yes
C3 H3 F8 2_765 0.95 2.56 3.185(3) 123.5 yes
C13 H13A I4 1_455 0.98 3.18 3.828(3) 125.4 yes
C13 H13C F5 2_666 0.98 2.61 3.280(3) 126.0 yes
C14 H14B F3 2_566 0.98 2.46 3.391(3) 158.4 yes
C29 H29 F2 2_566 0.95 2.47 3.145(3) 128.1 yes
C39 H39A I3 2_876 0.98 3.22 4.187(3) 169.8 yes
C39 H39B F7 2_976 0.98 2.28 3.221(3) 160.9 yes
C39 H39C I2 1_866 0.98 3.27 4.117(3) 146.1 yes
C40 H40A I4 1_655 0.98 3.24 4.146(3) 153.8 yes
C40 H40C I4 2_876 0.98 3.13 4.060(3) 158.6 yes

_cod_database_fobs_code 2022094
