#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/95/4509524.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4509524
loop_
_publ_author_name
'Dumitru, Florina'
'Legrand, Yves-Marie'
'Barboiu, Mihail'
'Petit, Eddy'
'Lee, Arie van der'
_publ_section_title
;
 Metallosupramolecular Architectures of Pseudoterpyridine-Type Ligands and
 ZnIIMetal Ions
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2917
_journal_paper_doi               10.1021/cg9002466
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C38 H34 N10 Zn, 2(C F3 O3 S)'
_chemical_formula_sum            'C40 H34 F6 N10 O6 S2 Zn'
_chemical_formula_weight         994.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 96.844(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3943(3)
_cell_length_b                   16.2129(4)
_cell_length_c                   19.7183(5)
_cell_measurement_reflns_used    9587
_cell_measurement_temperature    173
_cell_measurement_theta_max      32.4217
_cell_measurement_theta_min      2.7084
_cell_volume                     4251.52(18)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_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      173
_diffrn_detector_area_resol_mean 8.4205
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_details
;
  1 omega  -54.00   61.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000    0.0000    0.0000    0.0000 115

  2 omega  -54.00   61.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000   90.0000    0.0000    0.0000 115

  3 omega  -54.00   61.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000  180.0000    0.0000    0.0000 115

  4 omega  -54.00   61.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000  270.0000    0.0000    0.0000 115

  5 omega -111.00   10.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -25.0000  -80.0000  100.0000    0.0000    0.0000 121

  6 omega -116.00   71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -25.0000  -10.0000  180.0000    0.0000    0.0000 187

  7 omega -110.00   12.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -25.0000  -80.0000    0.0000    0.0000    0.0000 122

;
_diffrn_measurement_device       'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_orient_matrix_UB_11      0.0377618766
_diffrn_orient_matrix_UB_12      0.0250073625
_diffrn_orient_matrix_UB_13      0.0179707870
_diffrn_orient_matrix_UB_21      0.0260201799
_diffrn_orient_matrix_UB_22      -0.0359059037
_diffrn_orient_matrix_UB_23      0.0128745298
_diffrn_orient_matrix_UB_31      0.0272765567
_diffrn_orient_matrix_UB_32      -0.0004154205
_diffrn_orient_matrix_UB_33      -0.0287383130
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_sigmaI/netI    0.1252
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41655
_diffrn_reflns_theta_full        30.243
_diffrn_reflns_theta_max         32.519
_diffrn_reflns_theta_min         2.720
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.000274
_refine_ls_structure_factor_coef F
_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: 
 5.46 -5.73 2.92 -0.541 -0.814 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0736
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0526
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                3688
_reflns_number_total             7018
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0587
_oxford_refine_ls_scale          0.7148(11)
_oxford_reflns_number_all        7018
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            cg9002466sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4509524
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
Zn1 Zn 0.5000 0.25267(4) 0.2500 0.0279 1.0000 Uani S T
N2 N 0.39311(18) 0.33981(17) 0.31278(13) 0.0273 1.0000 Uani . .
N3 N 0.4048(2) 0.3669(2) 0.37751(15) 0.0364 1.0000 Uani . .
C4 C 0.4975(2) 0.3933(2) 0.40994(18) 0.0317 1.0000 Uani . .
C5 C 0.5718(2) 0.4235(2) 0.3732(2) 0.0350 1.0000 Uani . .
C6 C 0.6622(3) 0.4502(2) 0.4080(3) 0.0486 1.0000 Uani . .
C7 C 0.6764(3) 0.4497(2) 0.4788(3) 0.0585 1.0000 Uani . .
C8 C 0.6017(3) 0.4209(3) 0.5141(2) 0.0543 1.0000 Uani . .
C9 C 0.5123(3) 0.3916(2) 0.4810(2) 0.0413 1.0000 Uani . .
C10 C 0.3019(2) 0.3295(2) 0.28464(16) 0.0289 1.0000 Uani . .
C11 C 0.2855(2) 0.2921(2) 0.21755(16) 0.0275 1.0000 Uani . .
N12 N 0.36590(16) 0.25841(16) 0.19357(12) 0.0225 1.0000 Uani . .
C13 C 0.3564(2) 0.22372(19) 0.13156(15) 0.0253 1.0000 Uani . .
C14 C 0.4464(2) 0.1861(2) 0.11070(16) 0.0278 1.0000 Uani . .
N15 N 0.52187(18) 0.17543(17) 0.15648(13) 0.0272 1.0000 Uani . .
N16 N 0.6085(2) 0.1482(2) 0.13558(16) 0.0387 1.0000 Uani . .
C17 C 0.6883(2) 0.1217(2) 0.18290(18) 0.0321 1.0000 Uani . .
C18 C 0.6729(2) 0.0790(2) 0.24076(19) 0.0359 1.0000 Uani . .
C19 C 0.7553(3) 0.0533(2) 0.2851(2) 0.0434 1.0000 Uani . .
C20 C 0.8515(3) 0.0699(3) 0.2710(3) 0.0523 1.0000 Uani . .
C21 C 0.8661(3) 0.1128(3) 0.2127(2) 0.0501 1.0000 Uani . .
C22 C 0.7858(3) 0.1397(3) 0.1680(2) 0.0428 1.0000 Uani . .
C23 C 0.2650(2) 0.2226(2) 0.08991(17) 0.0317 1.0000 Uani . .
C24 C 0.1816(2) 0.2562(2) 0.11461(17) 0.0370 1.0000 Uani . .
C25 C 0.1910(2) 0.2903(2) 0.17934(18) 0.0337 1.0000 Uani . .
S26 S 0.10804(6) 0.34966(6) 0.42822(5) 0.0375 1.0000 Uani . .
O27 O 0.2092(2) 0.3723(3) 0.42566(19) 0.0725 1.0000 Uani . .
O28 O 0.0705(3) 0.2944(3) 0.3740(3) 0.1024 1.0000 Uani . .
O29 O 0.0789(3) 0.3296(4) 0.4905(2) 0.1144 1.0000 Uani . .
C30 C 0.0371(4) 0.4403(3) 0.4020(4) 0.0778 1.0000 Uani . .
F31 F -0.0586(2) 0.4321(2) 0.4067(2) 0.0891 1.0000 Uani . .
F32 F 0.0693(3) 0.5027(3) 0.4416(5) 0.1970 1.0000 Uani . .
F33 F 0.0467(4) 0.4606(5) 0.3406(4) 0.2194 1.0000 Uani . .
H51 H 0.5608 0.4260 0.3247 0.0416 1.0000 Uiso R .
H61 H 0.7144 0.4688 0.3832 0.0570 1.0000 Uiso R .
H71 H 0.7376 0.4692 0.5026 0.0657 1.0000 Uiso R .
H81 H 0.6115 0.4213 0.5627 0.0625 1.0000 Uiso R .
H91 H 0.4617 0.3706 0.5063 0.0488 1.0000 Uiso R .
H101 H 0.2467 0.3460 0.3075 0.0344 1.0000 Uiso R .
H141 H 0.4493 0.1700 0.0647 0.0335 1.0000 Uiso R .
H181 H 0.6066 0.0671 0.2504 0.0431 1.0000 Uiso R .
H191 H 0.7453 0.0240 0.3255 0.0513 1.0000 Uiso R .
H201 H 0.9076 0.0517 0.3013 0.0612 1.0000 Uiso R .
H211 H 0.9325 0.1242 0.2031 0.0612 1.0000 Uiso R .
H221 H 0.7961 0.1696 0.1281 0.0524 1.0000 Uiso R .
H231 H 0.2600 0.1994 0.0454 0.0369 1.0000 Uiso R .
H241 H 0.1182 0.2557 0.0873 0.0431 1.0000 Uiso R .
H251 H 0.1340 0.3123 0.1975 0.0400 1.0000 Uiso R .
H1000 H 0.3564 0.3671 0.4026 0.0500 1.0000 Uiso R .
H1001 H 0.6117 0.1550 0.0898 0.0500 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'
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'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N15 5_655 Zn1 N2 5_655 149.99(9) yes
N15 5_655 Zn1 N12 5_655 76.62(9) yes
N2 5_655 Zn1 N12 5_655 73.38(9) yes
N15 5_655 Zn1 N2 . 76.62(9) yes
N2 5_655 Zn1 N2 . 109.55(13) yes
N12 5_655 Zn1 N2 . 103.43(9) yes
N15 5_655 Zn1 N12 . 106.42(9) yes
N2 5_655 Zn1 N12 . 103.43(9) yes
N12 5_655 Zn1 N12 . 174.66(16) yes
N2 . Zn1 N12 . 73.38(9) yes
N15 5_655 Zn1 N15 . 113.26(14) yes
N2 5_655 Zn1 N15 . 76.62(9) yes
N12 5_655 Zn1 N15 . 106.42(9) yes
N2 . Zn1 N15 . 149.99(9) yes
N12 . Zn1 N15 . 76.62(9) yes
Zn1 . N2 N3 . 131.4(2) yes
Zn1 . N2 C10 . 106.7(2) yes
N3 . N2 C10 . 116.6(3) yes
N2 . N3 C4 . 122.2(3) yes
N2 . N3 H1000 . 122.5 no
C4 . N3 H1000 . 115.2 no
N3 . C4 C5 . 121.5(3) yes
N3 . C4 C9 . 117.9(3) yes
C5 . C4 C9 . 120.6(3) yes
C4 . C5 C6 . 119.2(4) yes
C4 . C5 H51 . 120.4 no
C6 . C5 H51 . 120.4 no
C5 . C6 C7 . 120.2(4) yes
C5 . C6 H61 . 119.8 no
C7 . C6 H61 . 120.0 no
C6 . C7 C8 . 119.6(4) yes
C6 . C7 H71 . 120.2 no
C8 . C7 H71 . 120.2 no
C7 . C8 C9 . 121.6(4) yes
C7 . C8 H81 . 119.2 no
C9 . C8 H81 . 119.2 no
C4 . C9 C8 . 118.7(4) yes
C4 . C9 H91 . 120.7 no
C8 . C9 H91 . 120.6 no
N2 . C10 C11 . 118.7(3) yes
N2 . C10 H101 . 120.6 no
C11 . C10 H101 . 120.7 no
C10 . C11 N12 . 116.8(3) yes
C10 . C11 C25 . 122.2(3) yes
N12 . C11 C25 . 121.0(3) yes
C11 . N12 Zn1 . 121.9(2) yes
C11 . N12 C13 . 120.0(2) yes
Zn1 . N12 C13 . 118.07(19) yes
N12 . C13 C14 . 116.3(3) yes
N12 . C13 C23 . 121.8(3) yes
C14 . C13 C23 . 121.9(3) yes
C13 . C14 N15 . 117.9(3) yes
C13 . C14 H141 . 121.1 no
N15 . C14 H141 . 121.0 no
Zn1 . N15 C14 . 109.2(2) yes
Zn1 . N15 N16 . 128.7(2) yes
C14 . N15 N16 . 117.6(3) yes
N15 . N16 C17 . 120.8(3) yes
N15 . N16 H1001 . 113.8 no
C17 . N16 H1001 . 125.0 no
N16 . C17 C18 . 122.1(3) yes
N16 . C17 C22 . 116.9(3) yes
C18 . C17 C22 . 121.0(3) yes
C17 . C18 C19 . 119.2(3) yes
C17 . C18 H181 . 120.4 no
C19 . C18 H181 . 120.3 no
C18 . C19 C20 . 120.5(4) yes
C18 . C19 H191 . 119.8 no
C20 . C19 H191 . 119.7 no
C19 . C20 C21 . 119.8(4) yes
C19 . C20 H201 . 120.1 no
C21 . C20 H201 . 120.1 no
C20 . C21 C22 . 121.0(4) yes
C20 . C21 H211 . 119.5 no
C22 . C21 H211 . 119.4 no
C17 . C22 C21 . 118.5(4) yes
C17 . C22 H221 . 120.7 no
C21 . C22 H221 . 120.8 no
C13 . C23 C24 . 118.6(3) yes
C13 . C23 H231 . 120.7 no
C24 . C23 H231 . 120.7 no
C23 . C24 C25 . 119.6(3) yes
C23 . C24 H241 . 120.2 no
C25 . C24 H241 . 120.2 no
C11 . C25 C24 . 119.0(3) yes
C11 . C25 H251 . 120.5 no
C24 . C25 H251 . 120.6 no
O27 . S26 O28 . 112.8(2) yes
O27 . S26 O29 . 118.1(3) yes
O28 . S26 O29 . 114.0(4) yes
O27 . S26 C30 . 104.8(2) yes
O28 . S26 C30 . 99.8(3) yes
O29 . S26 C30 . 104.8(3) yes
S26 . C30 F31 . 112.8(4) yes
S26 . C30 F32 . 109.5(5) yes
F31 . C30 F32 . 106.9(6) yes
S26 . C30 F33 . 112.1(6) yes
F31 . C30 F33 . 107.8(6) yes
F32 . C30 F33 . 107.6(6) yes
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
Zn1 N15 5_655 2.277(3) yes
Zn1 N2 5_655 2.450(3) yes
Zn1 N12 5_655 1.999(2) yes
Zn1 N2 . 2.450(3) yes
Zn1 N12 . 1.999(2) yes
Zn1 N15 . 2.277(3) yes
N2 N3 . 1.341(4) yes
N2 C10 . 1.291(4) yes
N3 C4 . 1.395(4) yes
N3 H1000 . 0.861 no
C4 C5 . 1.388(5) yes
C4 C9 . 1.393(5) yes
C5 C6 . 1.388(5) yes
C5 H51 . 0.950 no
C6 C7 . 1.387(7) yes
C6 H61 . 0.950 no
C7 C8 . 1.368(7) yes
C7 H71 . 0.950 no
C8 C9 . 1.378(6) yes
C8 H81 . 0.950 no
C9 H91 . 0.950 no
C10 C11 . 1.448(5) yes
C10 H101 . 0.950 no
C11 N12 . 1.343(4) yes
C11 C25 . 1.394(4) yes
N12 C13 . 1.338(4) yes
C13 C14 . 1.453(4) yes
C13 C23 . 1.390(4) yes
C14 N15 . 1.284(4) yes
C14 H141 . 0.950 no
N15 N16 . 1.352(3) yes
N16 C17 . 1.400(4) yes
N16 H1001 . 0.916 no
C17 C18 . 1.371(5) yes
C17 C22 . 1.402(4) yes
C18 C19 . 1.388(5) yes
C18 H181 . 0.950 no
C19 C20 . 1.376(6) yes
C19 H191 . 0.950 no
C20 C21 . 1.378(7) yes
C20 H201 . 0.950 no
C21 C22 . 1.377(6) yes
C21 H211 . 0.950 no
C22 H221 . 0.950 no
C23 C24 . 1.383(5) yes
C23 H231 . 0.950 no
C24 C25 . 1.383(5) yes
C24 H241 . 0.950 no
C25 H251 . 0.950 no
S26 O27 . 1.410(3) yes
S26 O28 . 1.439(4) yes
S26 O29 . 1.371(4) yes
S26 C30 . 1.793(6) yes
C30 F31 . 1.304(6) yes
C30 F32 . 1.318(8) yes
C30 F33 . 1.274(9) yes
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_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C10 H101 O27 . 139 0.95 2.48 3.252(5) yes
C14 H141 O29 8_554 134 0.95 2.40 3.136(5) yes
N3 H1000 O27 . 158 0.86 2.08 2.892(5) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139146951
