#------------------------------------------------------------------------------
#$Date: 2023-07-05 02:06:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284793 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/33/7713385.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_7713385
loop_
_publ_author_name
'Gioftsidou, Dimitra K.'
'Landrou, Georgios'
'Tzatza, Charikleia'
'Hatzidimitriou, Antonios'
'Orfanos, Emmanouil'
'Charalambidis, Georgios'
'Ladomenou, Kalliopi'
'Coutsolelos, Athanassios G.'
'Angaridis, Panagiotis A.'
_publ_section_title
;
 Light-induced hydrogen production from water using nickel(II) catalysts
 and N-doped carbon-dot photosensitizers: catalytic efficiency enhancement
 by increase of catalyst nuclearity.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01052j
_journal_year                    2023
_chemical_formula_moiety         'C24 H16 F6 N6 Ni1 S2'
_chemical_formula_sum            'C24 H16 F6 N6 Ni S2'
_chemical_formula_weight         625.26
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2022-11-08 deposited with the CCDC.	2023-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.4229(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6206(4)
_cell_length_b                   31.1326(15)
_cell_length_c                   11.3631(6)
_cell_measurement_reflns_used    169
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2542.5(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17334
_diffrn_reflns_theta_full        25.707
_diffrn_reflns_theta_max         25.707
_diffrn_reflns_theta_min         1.308
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.33
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4098
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.0010248
_refine_ls_shift/su_mean         0.0000260
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.16 3.86 1.13 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1261
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1228
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              37
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                4098
_reflns_number_total             4834
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.22
_oxford_diffrn_Wilson_scale      105.61
_oxford_refine_ls_r_factor_ref   0.0660
_oxford_refine_ls_scale          0.11837(5)
_oxford_reflns_number_all        4813
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d3dt01052j2.cif
_cod_data_source_block           I_CCDC4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C24 H16 F6 N6 Ni1 S2'
_cod_database_code               7713385
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ni1 Ni 0.83326(8) 0.606764(18) 0.17126(5) 0.0243 1.0000 Uani . . . . . .
S1 S 0.96293(16) 0.65831(4) 0.05911(12) 0.0331 1.0000 Uani . . . . . .
S2 S 0.64876(17) 0.57863(4) 0.30049(11) 0.0304 1.0000 Uani . . . . . .
N1 N 0.6304(5) 0.64847(12) 0.0652(3) 0.0269 1.0000 Uani . . . . . .
N2 N 0.6603(6) 0.70601(13) -0.0649(4) 0.0322 1.0000 Uani . . . . . .
N3 N 0.8448(5) 0.64733(12) 0.3202(3) 0.0268 1.0000 Uani . . . . . .
N4 N 0.7345(6) 0.63572(13) 0.4891(4) 0.0319 1.0000 Uani . . . . . .
N5 N 1.0517(5) 0.56709(12) 0.2763(3) 0.0288 1.0000 Uani . . . . . .
N6 N 0.7891(5) 0.55136(12) 0.0537(3) 0.0286 1.0000 Uani . . . . . .
C1 C 0.7330(6) 0.67346(14) 0.0140(4) 0.0251 1.0000 Uani . . . . . .
C2 C 0.4801(7) 0.71306(16) -0.0886(5) 0.0373 1.0000 Uani . . . . . .
C3 C 0.3678(7) 0.69077(17) -0.0363(5) 0.0405 1.0000 Uani . . . . . .
C4 C 0.4535(7) 0.65810(17) 0.0429(5) 0.0356 1.0000 Uani . . . . . .
C5 C 0.3991(8) 0.7487(2) -0.1815(7) 0.0582 1.0000 Uani . . . . . .
C6 C 0.7495(6) 0.62399(14) 0.3799(4) 0.0247 1.0000 Uani . . . . . .
C7 C 0.8067(7) 0.67396(15) 0.5336(5) 0.0333 1.0000 Uani . . . . . .
C8 C 0.8924(7) 0.70092(15) 0.4742(5) 0.0347 1.0000 Uani . . . . . .
C9 C 0.9114(7) 0.68569(15) 0.3664(5) 0.0329 1.0000 Uani . . . . . .
C10 C 0.7849(10) 0.68567(19) 0.6562(6) 0.0523 1.0000 Uani . . . . . .
C11 C 1.1912(7) 0.57580(19) 0.3814(5) 0.0390 1.0000 Uani . . . . . .
C12 C 1.2782(9) 0.5419(2) 0.4634(6) 0.0580 1.0000 Uani . . . . . .
C13 C 1.2279(9) 0.5008(2) 0.4360(6) 0.0595 1.0000 Uani . . . . . .
C14 C 1.0913(8) 0.49068(18) 0.3217(5) 0.0446 1.0000 Uani . . . . . .
C15 C 1.0441(10) 0.44764(19) 0.2787(7) 0.0561 1.0000 Uani . . . . . .
C16 C 0.9257(10) 0.44009(19) 0.1640(7) 0.0568 1.0000 Uani . . . . . .
C17 C 0.8376(8) 0.47426(16) 0.0835(6) 0.0420 1.0000 Uani . . . . . .
C18 C 0.7177(9) 0.46804(18) -0.0396(6) 0.0508 1.0000 Uani . . . . . .
C19 C 0.6431(8) 0.50218(19) -0.1113(6) 0.0467 1.0000 Uani . . . . . .
C20 C 0.6785(7) 0.54423(16) -0.0634(4) 0.0341 1.0000 Uani . . . . . .
C21 C 0.8719(7) 0.51675(15) 0.1248(4) 0.0307 1.0000 Uani . . . . . .
C22 C 1.0064(6) 0.52520(15) 0.2447(4) 0.0304 1.0000 Uani . . . . . .
C23 C 1.2582(7) 0.6204(2) 0.4095(6) 0.0518 1.0000 Uani . . . . . .
C24 C 0.5942(8) 0.58133(19) -0.1460(5) 0.0473 1.0000 Uani . . . . . .
F1 F 0.5086(13) 0.7765(3) -0.1971(9) 0.073(2) 0.5000 Uiso . . . . 1 .
F2 F 0.3006(13) 0.7302(3) -0.2955(9) 0.081(2) 0.5000 Uiso . . . . 1 .
F3 F 0.2672(17) 0.7688(4) -0.1584(11) 0.103(3) 0.5000 Uiso . . . . 1 .
F4 F 0.9451(13) 0.6668(3) 0.7498(8) 0.064(2) 0.5000 Uiso . . . . 1 .
F5 F 0.6536(12) 0.6667(3) 0.6819(8) 0.063(2) 0.5000 Uiso . . . . 1 .
F6 F 0.7833(12) 0.7280(3) 0.6735(8) 0.055(2) 0.5000 Uiso . . . . 1 .
F11 F 0.5064(11) 0.7622(3) -0.2441(8) 0.061(2) 0.5000 Uiso . . . . 2 .
F21 F 0.2244(13) 0.7457(3) -0.2381(9) 0.077(2) 0.5000 Uiso . . . . 2 .
F31 F 0.3941(15) 0.7859(3) -0.1096(10) 0.089(3) 0.5000 Uiso . . . . 2 .
F41 F 0.8529(15) 0.6603(3) 0.7440(9) 0.080(3) 0.5000 Uiso . . . . 2 .
F51 F 0.5968(12) 0.6849(3) 0.6459(8) 0.066(2) 0.5000 Uiso . . . . 2 .
F61 F 0.8599(12) 0.7229(3) 0.7001(7) 0.054(2) 0.5000 Uiso . . . . 2 .
H31 H 0.2428 0.6971 -0.0540 0.0492 1.0000 Uiso R . . . . .
H41 H 0.3850 0.6419 0.0819 0.0428 1.0000 Uiso R . . . . .
H81 H 0.9351 0.7278 0.5052 0.0419 1.0000 Uiso R . . . . .
H91 H 0.9731 0.7021 0.3241 0.0402 1.0000 Uiso R . . . . .
H121 H 1.3729 0.5484 0.5372 0.0700 1.0000 Uiso R . . . . .
H131 H 1.2837 0.4790 0.4923 0.0712 1.0000 Uiso R . . . . .
H151 H 1.0974 0.4250 0.3314 0.0670 1.0000 Uiso R . . . . .
H161 H 0.9011 0.4117 0.1356 0.0680 1.0000 Uiso R . . . . .
H181 H 0.6894 0.4403 -0.0713 0.0613 1.0000 Uiso R . . . . .
H191 H 0.5674 0.4983 -0.1936 0.0558 1.0000 Uiso R . . . . .
H231 H 1.3910 0.6210 0.4350 0.0780 1.0000 Uiso R . . . . .
H232 H 1.2100 0.6379 0.3362 0.0777 1.0000 Uiso R . . . . .
H233 H 1.2188 0.6319 0.4748 0.0779 1.0000 Uiso R . . . . .
H241 H 0.6813 0.6046 -0.1310 0.0709 1.0000 Uiso R . . . . .
H242 H 0.5620 0.5728 -0.2314 0.0712 1.0000 Uiso R . . . . .
H243 H 0.4849 0.5911 -0.1288 0.0710 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Ni1 . S2 . 159.28(5) yes
S1 . Ni1 . N1 . 68.84(10) yes
S2 . Ni1 . N1 . 96.01(10) yes
S1 . Ni1 . N3 . 96.30(11) yes
S2 . Ni1 . N3 . 67.49(10) yes
N1 . Ni1 . N3 . 85.12(15) yes
S1 . Ni1 . N5 . 107.47(11) yes
S2 . Ni1 . N5 . 87.40(11) yes
N1 . Ni1 . N5 . 176.25(15) yes
N3 . Ni1 . N5 . 94.78(15) yes
S1 . Ni1 . N6 . 102.11(11) yes
S2 . Ni1 . N6 . 94.70(11) yes
N1 . Ni1 . N6 . 102.12(15) yes
N3 . Ni1 . N6 . 161.57(14) yes
N5 . Ni1 . N6 . 79.09(15) yes
Ni1 . S1 . C1 . 77.74(15) yes
Ni1 . S2 . C6 . 77.31(15) yes
Ni1 . N1 . C1 . 100.6(3) yes
Ni1 . N1 . C4 . 140.4(3) yes
C1 . N1 . C4 . 118.9(4) yes
C1 . N2 . C2 . 115.4(4) yes
Ni1 . N3 . C6 . 101.3(3) yes
Ni1 . N3 . C9 . 140.1(3) yes
C6 . N3 . C9 . 118.6(4) yes
C6 . N4 . C7 . 116.3(4) yes
Ni1 . N5 . C11 . 129.3(3) yes
Ni1 . N5 . C22 . 109.2(3) yes
C11 . N5 . C22 . 119.0(4) yes
Ni1 . N6 . C20 . 132.3(3) yes
Ni1 . N6 . C21 . 108.7(3) yes
C20 . N6 . C21 . 118.1(4) yes
S1 . C1 . N1 . 112.9(3) yes
S1 . C1 . N2 . 124.0(3) yes
N1 . C1 . N2 . 123.2(4) yes
N2 . C2 . C3 . 125.3(5) yes
N2 . C2 . C5 . 114.6(5) yes
C3 . C2 . C5 . 120.1(5) yes
C2 . C3 . C4 . 115.3(5) yes
C2 . C3 . H31 . 122.5 no
C4 . C3 . H31 . 122.2 no
C3 . C4 . N1 . 121.8(5) yes
C3 . C4 . H41 . 119.4 no
N1 . C4 . H41 . 118.8 no
C2 . C5 . F1 . 117.9(6) yes
C2 . C5 . F2 . 108.5(6) yes
F1 . C5 . F2 . 109.4(8) yes
C2 . C5 . F3 . 112.4(8) yes
F1 . C5 . F3 . 107.1(8) yes
F2 . C5 . F3 . 100.1(8) yes
S2 . C6 . N3 . 113.5(3) yes
S2 . C6 . N4 . 123.6(3) yes
N3 . C6 . N4 . 122.9(4) yes
N4 . C7 . C8 . 124.2(5) yes
N4 . C7 . C10 . 114.0(4) yes
C8 . C7 . C10 . 121.7(5) yes
C7 . C8 . C9 . 116.0(4) yes
C7 . C8 . H81 . 122.2 no
C9 . C8 . H81 . 121.8 no
C8 . C9 . N3 . 121.6(4) yes
C8 . C9 . H91 . 119.7 no
N3 . C9 . H91 . 118.7 no
C7 . C10 . F4 . 104.8(6) yes
C7 . C10 . F5 . 115.9(6) yes
F4 . C10 . F5 . 100.2(7) yes
C7 . C10 . F6 . 112.7(6) yes
F4 . C10 . F6 . 109.8(7) yes
F5 . C10 . F6 . 112.2(7) yes
N5 . C11 . C12 . 119.7(5) yes
N5 . C11 . C23 . 119.9(5) yes
C12 . C11 . C23 . 120.3(5) yes
C11 . C12 . C13 . 121.5(6) yes
C11 . C12 . H121 . 119.1 no
C13 . C12 . H121 . 119.4 no
C12 . C13 . C14 . 119.7(5) yes
C12 . C13 . H131 . 120.3 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . C15 . 123.4(5) yes
C13 . C14 . C22 . 116.9(5) yes
C15 . C14 . C22 . 119.6(5) yes
C14 . C15 . C16 . 120.6(5) yes
C14 . C15 . H151 . 119.1 no
C16 . C15 . H151 . 120.3 no
C15 . C16 . C17 . 121.2(6) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 119.1 no
C16 . C17 . C18 . 123.4(5) yes
C16 . C17 . C21 . 119.8(5) yes
C18 . C17 . C21 . 116.8(5) yes
C17 . C18 . C19 . 119.8(5) yes
C17 . C18 . H181 . 120.1 no
C19 . C18 . H181 . 120.0 no
C18 . C19 . C20 . 120.8(5) yes
C18 . C19 . H191 . 120.1 no
C20 . C19 . H191 . 119.1 no
C19 . C20 . N6 . 121.0(5) yes
C19 . C20 . C24 . 119.3(5) yes
N6 . C20 . C24 . 119.7(4) yes
C17 . C21 . N6 . 123.3(5) yes
C17 . C21 . C22 . 119.2(5) yes
N6 . C21 . C22 . 117.5(4) yes
C21 . C22 . C14 . 119.3(5) yes
C21 . C22 . N5 . 117.6(4) yes
C14 . C22 . N5 . 123.0(5) yes
C11 . C23 . H231 . 109.7 no
C11 . C23 . H232 . 109.9 no
H231 . C23 . H232 . 108.3 no
C11 . C23 . H233 . 110.0 no
H231 . C23 . H233 . 109.4 no
H232 . C23 . H233 . 109.5 no
C20 . C24 . H241 . 110.2 no
C20 . C24 . H242 . 109.6 no
H241 . C24 . H242 . 108.7 no
C20 . C24 . H243 . 109.6 no
H241 . C24 . H243 . 108.6 no
H242 . C24 . H243 . 110.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 . S1 . 2.4522(13) yes
Ni1 . S2 . 2.5047(13) yes
Ni1 . N1 . 2.071(4) yes
Ni1 . N3 . 2.090(4) yes
Ni1 . N5 . 2.097(4) yes
Ni1 . N6 . 2.139(4) yes
S1 . C1 . 1.720(5) yes
S2 . C6 . 1.714(5) yes
N1 . C1 . 1.363(6) yes
N1 . C4 . 1.321(6) yes
N2 . C1 . 1.345(6) yes
N2 . C2 . 1.327(6) yes
N3 . C6 . 1.358(6) yes
N3 . C9 . 1.335(6) yes
N4 . C6 . 1.334(6) yes
N4 . C7 . 1.338(6) yes
N5 . C11 . 1.337(6) yes
N5 . C22 . 1.366(6) yes
N6 . C20 . 1.335(6) yes
N6 . C21 . 1.369(6) yes
C2 . C3 . 1.380(7) yes
C2 . C5 . 1.513(8) yes
C3 . C4 . 1.371(7) yes
C3 . H31 . 0.927 no
C4 . H41 . 0.936 no
C5 . F1 . 1.255(11) yes
C5 . F2 . 1.387(11) yes
C5 . F3 . 1.284(12) yes
C7 . C8 . 1.371(7) yes
C7 . C10 . 1.502(7) yes
C8 . C9 . 1.366(7) yes
C8 . H81 . 0.923 no
C9 . H91 . 0.930 no
C10 . F4 . 1.450(11) yes
C10 . F5 . 1.276(10) yes
C10 . F6 . 1.333(10) yes
C11 . C12 . 1.418(8) yes
C11 . C23 . 1.478(8) yes
C12 . C13 . 1.343(10) yes
C12 . H121 . 0.928 no
C13 . C14 . 1.404(9) yes
C13 . H131 . 0.932 no
C14 . C15 . 1.430(9) yes
C14 . C22 . 1.401(7) yes
C15 . C16 . 1.337(9) yes
C15 . H151 . 0.927 no
C16 . C17 . 1.418(8) yes
C16 . H161 . 0.938 no
C17 . C18 . 1.406(8) yes
C17 . C21 . 1.399(7) yes
C18 . C19 . 1.345(8) yes
C18 . H181 . 0.933 no
C19 . C20 . 1.409(7) yes
C19 . H191 . 0.929 no
C20 . C24 . 1.492(7) yes
C21 . C22 . 1.431(7) yes
C23 . H231 . 0.956 no
C23 . H232 . 0.960 no
C23 . H233 . 0.957 no
C24 . H241 . 0.958 no
C24 . H242 . 0.956 no
C24 . H243 . 0.966 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C23 . H231 . N4 1_655 170 0.96 2.52 3.469(8) yes
