#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:04:53 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/68/7716884.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_7716884
loop_
_publ_author_name
'Perontsis, Spyros'
'Hatzidimitriou, Antonios G.'
'Psomas, George'
_publ_section_title
;
 Coordination compounds of cobalt(II) with carboxylate non-steroidal
 anti-inflammatory drugs: structure and biological profile.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15215
_journal_page_last               15235
_journal_paper_doi               10.1039/d4dt01846j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C55 H40 Co2 F4 N4 O7'
_chemical_formula_sum            'C55 H40 Co2 F4 N4 O7'
_chemical_formula_weight         1062.80
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2024-03-01 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.004(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.461(19)
_cell_length_b                   7.752(5)
_cell_length_c                   21.744(13)
_cell_measurement_reflns_used    219
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     5251(6)
_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 0.983
_diffrn_measured_fraction_theta_max 0.967
_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  0.017
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20180
_diffrn_reflns_theta_full        25.208
_diffrn_reflns_theta_max         25.988
_diffrn_reflns_theta_min         1.307
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.46
_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     332
_refine_ls_number_reflns         3934
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.0005794
_refine_ls_shift/su_mean         0.0000270
_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: 
 3.00 3.41 1.44 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0879
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0869
_reflns_limit_h_max              38
_reflns_limit_h_min              -38
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                3934
_reflns_number_total             4985
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.92
_oxford_diffrn_Wilson_scale      34.36
_oxford_refine_ls_r_factor_ref   0.0515
_oxford_refine_ls_scale          0.076266(15)
_oxford_reflns_number_all        4970
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d4dt01846j2.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 

 Adding full bibliography for 7716880--7716887.cif.
;
_cod_original_cell_volume        5252(5)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               7716884
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-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
Co1 Co 0.504045(15) 0.30247(5) 0.322180(19) 0.0321 1.0000 Uani . . . . . .
N1 N 0.55420(8) 0.1983(4) 0.38362(11) 0.0353 1.0000 Uani . . . . . .
N2 N 0.51452(9) 0.5063(3) 0.38419(12) 0.0372 1.0000 Uani . . . . . .
O1 O 0.46517(8) 0.1480(3) 0.35956(10) 0.0386 1.0000 Uani . . . . . .
O2 O 0.40506(8) 0.0401(3) 0.38127(11) 0.0479 1.0000 Uani . . . . . .
O3 O 0.45890(7) 0.3244(3) 0.24488(9) 0.0316 1.0000 Uani . . . . . .
O4 O 0.2941(5) 0.449(2) 0.0250(7) 0.094(4) 0.2500 Uiso D . . . 2 .
O5 O 0.2527(5) 0.3452(18) 0.0104(7) 0.090(4) 0.2500 Uiso D . . . 1 .
C1 C 0.42566(11) 0.1392(5) 0.35036(15) 0.0395 1.0000 Uani . . . . . .
C2 C 0.39977(11) 0.2475(4) 0.30029(15) 0.0390 1.0000 Uani . . . . . .
C3 C 0.41763(11) 0.3285(4) 0.25196(15) 0.0381 1.0000 Uani . . . . . .
C4 C 0.38950(11) 0.4244(5) 0.20951(17) 0.0449 1.0000 Uani . . . . . .
C5 C 0.34544(13) 0.4373(5) 0.21310(19) 0.0525 1.0000 Uani . . . . . .
C6 C 0.32782(13) 0.3605(5) 0.26023(19) 0.0549 1.0000 Uani . . . . . .
C7 C 0.35574(12) 0.2639(5) 0.30251(17) 0.0458 1.0000 Uani . . . . . .
C8 C 0.28122(14) 0.3721(6) 0.2629(2) 0.0614 1.0000 Uani . . . . . .
C9 C 0.26775(14) 0.4066(6) 0.3199(2) 0.0627 1.0000 Uani . . . . . .
C10 C 0.22535(14) 0.4200(7) 0.3293(2) 0.0678 1.0000 Uani . . . . . .
C11 C 0.19525(14) 0.3849(6) 0.2782(2) 0.0650 1.0000 Uani . . . . . .
C12 C 0.20635(14) 0.3477(6) 0.2192(2) 0.0690 1.0000 Uani . . . . . .
C13 C 0.25012(13) 0.3394(6) 0.2118(2) 0.0673 1.0000 Uani . . . . . .
C14 C 0.56312(11) -0.0580(4) 0.32528(15) 0.0380 1.0000 Uani . . . . . .
C15 C 0.57515(11) 0.0489(5) 0.38243(15) 0.0391 1.0000 Uani . . . . . .
C16 C 0.60451(11) -0.0100(5) 0.43062(15) 0.0424 1.0000 Uani . . . . . .
C17 C 0.61501(11) 0.0894(5) 0.48428(16) 0.0434 1.0000 Uani . . . . . .
C18 C 0.59582(11) 0.2509(4) 0.48643(14) 0.0392 1.0000 Uani . . . . . .
C19 C 0.60546(13) 0.3630(5) 0.53738(16) 0.0491 1.0000 Uani . . . . . .
C20 C 0.58552(13) 0.5244(5) 0.53829(17) 0.0498 1.0000 Uani . . . . . .
C21 C 0.55506(12) 0.5705(5) 0.48731(15) 0.0433 1.0000 Uani . . . . . .
C22 C 0.53205(12) 0.7242(4) 0.48572(16) 0.0446 1.0000 Uani . . . . . .
C23 C 0.50191(11) 0.7664(4) 0.43530(14) 0.0386 1.0000 Uani . . . . . .
C24 C 0.49378(12) 0.6541(4) 0.38437(15) 0.0385 1.0000 Uani . . . . . .
C25 C 0.46195(12) 0.6884(5) 0.32583(15) 0.0438 1.0000 Uani . . . . . .
C26 C 0.56750(11) 0.3039(5) 0.43505(13) 0.0375 1.0000 Uani . . . . . .
C27 C 0.54540(12) 0.4635(4) 0.43514(15) 0.0392 1.0000 Uani . . . . . .
C28 C 0.2959(8) 0.631(2) 0.0359(12) 0.105(8) 0.2500 Uiso D . . . 2 .
C29 C 0.2433(7) 0.517(2) 0.0280(10) 0.086(6) 0.2500 Uiso D . . . 1 .
F1 F 0.29897(7) 0.4431(3) 0.36610(11) 0.0572 1.0000 Uani . . . . . .
F2 F 0.15406(7) 0.3967(3) 0.28705(10) 0.0562 1.0000 Uani . . . . . .
H41 H 0.2768 0.4017 0.0189 0.1086 0.2500 Uiso R . . . 2 .
H51 H 0.2800 0.3624 0.0165 0.0948 0.2500 Uiso R . . . 1 .
H71 H 0.3451 0.2089 0.3352 0.0570 1.0000 Uiso R . . . . .
H101 H 0.2170 0.4483 0.3676 0.0670 1.0000 Uiso R . . . . .
H121 H 0.1861 0.3263 0.1846 0.0680 1.0000 Uiso R . . . . .
H131 H 0.2585 0.3120 0.1734 0.0679 1.0000 Uiso R . . . . .
H141 H 0.5721 -0.1750 0.3339 0.0630 1.0000 Uiso R . . . . .
H142 H 0.5771 -0.0135 0.2921 0.0629 1.0000 Uiso R . . . . .
H143 H 0.5325 -0.0547 0.3133 0.0631 1.0000 Uiso R . . . . .
H161 H 0.6173 -0.1175 0.4276 0.0500 1.0000 Uiso R . . . . .
H171 H 0.6348 0.0495 0.5170 0.0500 1.0000 Uiso R . . . . .
H191 H 0.6251 0.3294 0.5713 0.0510 1.0000 Uiso R . . . . .
H201 H 0.5916 0.5988 0.5719 0.0511 1.0000 Uiso R . . . . .
H221 H 0.5374 0.7994 0.5194 0.0481 1.0000 Uiso R . . . . .
H231 H 0.4874 0.8707 0.4350 0.0460 1.0000 Uiso R . . . . .
H251 H 0.4645 0.5961 0.2972 0.0590 1.0000 Uiso R . . . . .
H252 H 0.4680 0.7955 0.3067 0.0590 1.0000 Uiso R . . . . .
H253 H 0.4331 0.6907 0.3357 0.0590 1.0000 Uiso R . . . . .
H281 H 0.2820 0.6919 0.0008 0.0945 0.2500 Uiso R . . . 2 .
H282 H 0.3253 0.6635 0.0433 0.0945 0.2500 Uiso R . . . 2 .
H283 H 0.2825 0.6579 0.0712 0.0945 0.2500 Uiso R . . . 2 .
H291 H 0.2354 0.5076 0.0685 0.0922 0.2500 Uiso R . . . 1 .
H292 H 0.2674 0.5916 0.0292 0.0922 0.2500 Uiso R . . . 1 .
H293 H 0.2199 0.5633 0.0005 0.0922 0.2500 Uiso R . . . 1 .
H294 H 0.4001 0.4792 0.1768 0.0560 1.0000 Uiso R . . . . .
H295 H 0.3275 0.5003 0.1835 0.0590 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'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 '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
O3 5_655 Co1 . N1 . 91.96(10) yes
O3 5_655 Co1 . N2 . 110.74(10) yes
N1 . Co1 . N2 . 80.83(11) yes
O3 5_655 Co1 . O1 . 144.43(9) yes
N1 . Co1 . O1 . 87.59(11) yes
N2 . Co1 . O1 . 104.30(11) yes
O3 5_655 Co1 . O3 . 78.62(11) yes
N1 . Co1 . O3 . 159.05(9) yes
N2 . Co1 . O3 . 119.94(10) yes
O1 . Co1 . O3 . 89.40(10) yes
Co1 . N1 . C15 . 131.0(2) yes
Co1 . N1 . C26 . 113.6(2) yes
C15 . N1 . C26 . 115.4(3) yes
Co1 . N2 . C24 . 129.0(2) yes
Co1 . N2 . C27 . 111.2(2) yes
C24 . N2 . C27 . 119.3(3) yes
Co1 . O1 . C1 . 129.6(2) yes
Co1 . O3 . Co1 5_655 100.56(10) yes
Co1 . O3 . C3 . 118.90(19) yes
Co1 5_655 O3 . C3 . 140.0(2) yes
C28 . O4 . H41 . 126.8 no
O5 4_555 O5 . C29 . 162(2) yes
O5 4_555 O5 . H51 . 105.2 no
C29 . O5 . H51 . 93.1 no
O2 . C1 . O1 . 122.0(3) yes
O2 . C1 . C2 . 117.1(3) yes
O1 . C1 . C2 . 120.9(3) yes
C1 . C2 . C3 . 123.5(3) yes
C1 . C2 . C7 . 117.4(3) yes
C3 . C2 . C7 . 119.1(3) yes
C2 . C3 . O3 . 125.0(3) yes
C2 . C3 . C4 . 116.6(3) yes
O3 . C3 . C4 . 118.3(3) yes
C3 . C4 . C5 . 122.7(3) yes
C3 . C4 . H294 . 119.1 no
C5 . C4 . H294 . 118.2 no
C4 . C5 . C6 . 121.1(4) yes
C4 . C5 . H295 . 120.5 no
C6 . C5 . H295 . 118.4 no
C5 . C6 . C7 . 116.3(4) yes
C5 . C6 . C8 . 120.7(4) yes
C7 . C6 . C8 . 122.9(4) yes
C2 . C7 . C6 . 124.1(3) yes
C2 . C7 . H71 . 116.6 no
C6 . C7 . H71 . 119.3 no
C6 . C8 . C9 . 118.3(4) yes
C6 . C8 . C13 . 123.1(4) yes
C9 . C8 . C13 . 118.5(4) yes
C8 . C9 . C10 . 124.6(5) yes
C8 . C9 . F1 . 115.4(4) yes
C10 . C9 . F1 . 119.8(4) yes
C9 . C10 . C11 . 115.6(4) yes
C9 . C10 . H101 . 123.3 no
C11 . C10 . H101 . 121.1 no
C10 . C11 . C12 . 123.0(4) yes
C10 . C11 . F2 . 116.0(4) yes
C12 . C11 . F2 . 120.9(4) yes
C11 . C12 . C13 . 119.0(5) yes
C11 . C12 . H121 . 123.1 no
C13 . C12 . H121 . 117.9 no
C12 . C13 . C8 . 119.2(4) yes
C12 . C13 . H131 . 120.9 no
C8 . C13 . H131 . 119.9 no
C15 . C14 . H141 . 109.1 no
C15 . C14 . H142 . 109.6 no
H141 . C14 . H142 . 109.5 no
C15 . C14 . H143 . 109.7 no
H141 . C14 . H143 . 109.4 no
H142 . C14 . H143 . 109.5 no
C14 . C15 . N1 . 115.3(3) yes
C14 . C15 . C16 . 120.9(3) yes
N1 . C15 . C16 . 123.7(3) yes
C15 . C16 . C17 . 120.5(3) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 119.8 no
C16 . C17 . C18 . 118.0(3) yes
C16 . C17 . H171 . 120.6 no
C18 . C17 . H171 . 121.4 no
C17 . C18 . C19 . 122.3(3) yes
C17 . C18 . C26 . 118.1(3) yes
C19 . C18 . C26 . 119.6(3) yes
C18 . C19 . C20 . 121.0(3) yes
C18 . C19 . H191 . 119.8 no
C20 . C19 . H191 . 119.2 no
C19 . C20 . C21 . 118.2(3) yes
C19 . C20 . H201 . 121.4 no
C21 . C20 . H201 . 120.3 no
C20 . C21 . C22 . 122.1(3) yes
C20 . C21 . C27 . 122.2(3) yes
C22 . C21 . C27 . 115.6(3) yes
C21 . C22 . C23 . 121.2(3) yes
C21 . C22 . H221 . 118.6 no
C23 . C22 . H221 . 120.2 no
C22 . C23 . C24 . 120.5(3) yes
C22 . C23 . H231 . 119.6 no
C24 . C23 . H231 . 119.9 no
C23 . C24 . N2 . 120.4(3) yes
C23 . C24 . C25 . 125.1(3) yes
N2 . C24 . C25 . 114.6(3) yes
C24 . C25 . H251 . 107.8 no
C24 . C25 . H252 . 111.4 no
H251 . C25 . H252 . 108.9 no
C24 . C25 . H253 . 110.2 no
H251 . C25 . H253 . 109.1 no
H252 . C25 . H253 . 109.4 no
N1 . C26 . C18 . 123.7(3) yes
N1 . C26 . C27 . 114.7(3) yes
C18 . C26 . C27 . 121.0(3) yes
C26 . C27 . N2 . 119.3(3) yes
C26 . C27 . C21 . 117.7(3) yes
N2 . C27 . C21 . 123.0(3) yes
O4 . C28 . H281 . 110.8 no
O4 . C28 . H282 . 107.8 no
H281 . C28 . H282 . 109.5 no
O4 . C28 . H283 . 109.8 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
O5 . C29 . H291 . 105.4 no
O5 . C29 . H292 . 112.2 no
H291 . C29 . H292 . 109.5 no
O5 . C29 . H293 . 110.7 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 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
Co1 . O3 5_655 1.997(2) yes
Co1 . N1 . 2.083(3) yes
Co1 . N2 . 2.073(3) yes
Co1 . O1 . 1.967(2) yes
Co1 . O3 . 2.051(2) yes
N1 . C15 . 1.335(4) yes
N1 . C26 . 1.402(4) yes
N2 . C24 . 1.319(4) yes
N2 . C27 . 1.408(4) yes
O1 . C1 . 1.233(4) yes
O2 . C1 . 1.258(4) yes
O3 . C3 . 1.329(4) yes
O4 . C28 . 1.431(5) yes
O4 . H41 . 0.654 no
O5 . O5 4_555 1.55(3) yes
O5 . C29 . 1.430(5) yes
O5 . H51 . 0.861 no
C1 . C2 . 1.519(5) yes
C2 . C3 . 1.406(4) yes
C2 . C7 . 1.399(5) yes
C3 . C4 . 1.400(5) yes
C4 . C5 . 1.403(5) yes
C4 . H294 . 0.929 no
C5 . C6 . 1.368(5) yes
C5 . H295 . 0.933 no
C6 . C7 . 1.397(5) yes
C6 . C8 . 1.478(6) yes
C7 . H71 . 0.930 no
C8 . C9 . 1.390(6) yes
C8 . C13 . 1.397(6) yes
C9 . C10 . 1.382(6) yes
C9 . F1 . 1.335(5) yes
C10 . C11 . 1.383(6) yes
C10 . H101 . 0.933 no
C11 . C12 . 1.406(6) yes
C11 . F2 . 1.339(5) yes
C12 . C13 . 1.410(6) yes
C12 . H121 . 0.931 no
C13 . H131 . 0.934 no
C14 . C15 . 1.498(4) yes
C14 . H141 . 0.960 no
C14 . H142 . 0.960 no
C14 . H143 . 0.961 no
C15 . C16 . 1.375(5) yes
C16 . C17 . 1.399(5) yes
C16 . H161 . 0.931 no
C17 . C18 . 1.394(5) yes
C17 . H171 . 0.931 no
C18 . C19 . 1.408(5) yes
C18 . C26 . 1.390(5) yes
C19 . C20 . 1.401(5) yes
C19 . H191 . 0.932 no
C20 . C21 . 1.407(5) yes
C20 . H201 . 0.929 no
C21 . C22 . 1.392(5) yes
C21 . C27 . 1.404(5) yes
C22 . C23 . 1.385(5) yes
C22 . H221 . 0.933 no
C23 . C24 . 1.404(4) yes
C23 . H231 . 0.929 no
C24 . C25 . 1.529(5) yes
C25 . H251 . 0.959 no
C25 . H252 . 0.960 no
C25 . H253 . 0.960 no
C26 . C27 . 1.420(5) yes
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C28 . H283 . 0.950 no
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 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
O5 . H41 . C28 . 139 0.87 1.90 2.617(7) yes
O4 . H51 . O5 . 132 0.81 0.86 1.525(7) yes
O4 . H51 . O5 4_555 176 0.81 1.96 2.766(7) yes
C25 . H251 . O3 . 164 0.96 2.39 3.320(7) yes
C28 . H281 . C29 4_565 140 0.95 2.44 3.227(7) yes
C28 . H292 . O5 . 122 0.94 1.99 2.617(7) yes
C28 . H292 . C29 . 161 0.94 0.95 1.863(7) yes
C29 . H293 . C28 4_565 131 0.95 2.53 3.227(7) yes
