#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/12/7021297.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_7021297
loop_
_publ_author_name
'Mendiguchia, Barbara Sanz'
'Pucci, Daniela'
'Mastropietro, Teresa F.'
'Ghedini, Mauro'
'Crispini, Alessandra'
_publ_section_title
;
 Non-classical anticancer agents: on the way to water soluble zinc(ii)
 heteroleptic complexes.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6768
_journal_page_last               6774
_journal_paper_doi               10.1039/c3dt50367d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C31 H29 N4 O6 Zn, C7 H4 N O3 S, 2(H2 O)'
_chemical_formula_sum            'C38 H37 N5 O11 S Zn'
_chemical_formula_weight         837.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.757(9)
_cell_angle_beta                 97.995(9)
_cell_angle_gamma                110.642(9)
_cell_formula_units_Z            2
_cell_length_a                   11.709(3)
_cell_length_b                   12.543(3)
_cell_length_c                   15.172(3)
_cell_measurement_reflns_used    8720
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      1.89
_cell_volume                     1923.3(8)
_computing_cell_refinement       'Bruker-Nonius X8 APEX'
_computing_data_collection       'Bruker-Nonius X8 APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_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_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            71295
_diffrn_reflns_theta_full        26.72
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.8952
_exptl_absorpt_correction_T_min  0.6014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8050
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0473P)²+0.6701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                7452
_reflns_number_total             8050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50367d.txt
_cod_data_source_block           (1a)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1923.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C38 H37 N5 O11 S Zn '
_cod_database_code               7021297
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.746579(15) 0.232616(15) 0.293529(12) 0.03158(7) Uani 1 1 d . . .
O1 O 0.73778(11) 0.20678(11) 0.42493(8) 0.0425(3) Uani 1 1 d . . .
O2 O 0.55306(10) 0.18017(11) 0.28950(8) 0.0409(3) Uani 1 1 d . . .
O4 O 1.41520(16) 0.45078(16) 0.32419(16) 0.0761(5) Uani 1 1 d . . .
H4A H 1.4098 0.4833 0.2850 0.114 Uiso 1 1 calc R . .
O5 O 0.62766(15) -0.41022(13) 0.09936(14) 0.0685(4) Uani 1 1 d . . .
H5A H 0.6979 -0.4051 0.1224 0.103 Uiso 1 1 calc R . .
O6 O 0.66927(15) 0.25877(15) -0.18268(11) 0.0616(4) Uani 1 1 d . . .
H6 H 0.7437 0.2892 -0.1829 0.092 Uiso 1 1 calc R . .
O7 O -0.07448(16) -0.00859(13) 0.74950(12) 0.0655(4) Uani 1 1 d . . .
O8 O 0.13909(14) 0.40180(13) 0.81309(11) 0.0597(4) Uani 1 1 d . . .
O9 O -0.08401(15) 0.36688(13) 0.79386(11) 0.0606(4) Uani 1 1 d . . .
O10 O 0.3876(2) 0.2260(2) 0.16663(13) 0.1003(7) Uani 1 1 d D . .
H10A H 0.3767(19) 0.2861(17) 0.2067(14) 0.050 Uiso 1 1 d D . .
H10B H 0.4413(18) 0.2068(18) 0.2052(14) 0.050 Uiso 1 1 d D . .
O11 O 0.4364(3) 0.5712(3) 0.2005(3) 0.1410(13) Uani 1 1 d D . .
H11A H 0.4931(18) 0.575(2) 0.1756(15) 0.050 Uiso 1 1 d D . .
H11B H 0.3963(19) 0.612(2) 0.1854(15) 0.050 Uiso 1 1 d D . .
C11 C 0.93984(17) 0.82727(15) 0.47038(13) 0.0428(4) Uani 1 1 d . . .
H11C H 0.9158 0.8520 0.5291 0.051 Uiso 0.595(4) 1 calc PR A 1
H11D H 1.0316 0.8626 0.4858 0.051 Uiso 0.595(4) 1 calc PR A 1
H11E H 0.8856 0.8516 0.4338 0.051 Uiso 0.405(4) 1 d PR A 2
H11F H 0.9335 0.8523 0.5356 0.051 Uiso 0.405(4) 1 d PR A 2
O3A O 0.8933(2) 0.8728(2) 0.40675(17) 0.0517(7) Uani 0.595(4) 1 d P A 1
H3C H 0.9239 0.8629 0.3612 0.078 Uiso 0.595(4) 1 calc PR A 1
O3B O 1.0643(3) 0.8905(3) 0.4694(3) 0.0499(10) Uani 0.405(4) 1 d P A 2
H3D H 1.1109 0.8663 0.4954 0.075 Uiso 0.405(4) 1 calc PR A 2
S S 0.01266(4) 0.32117(4) 0.81158(3) 0.04243(11) Uani 1 1 d . . .
N1 N 0.79948(11) 0.42973(11) 0.34894(9) 0.0317(3) Uani 1 1 d . . .
N2 N 0.95227(11) 0.31148(11) 0.32813(9) 0.0297(2) Uani 1 1 d . A .
N3 N 0.72642(12) 0.04710(12) 0.21742(9) 0.0350(3) Uani 1 1 d . . .
N4 N 0.70878(13) 0.21238(12) 0.14285(9) 0.0347(3) Uani 1 1 d . . .
N5 N -0.02964(16) 0.18229(14) 0.73935(11) 0.0494(4) Uani 1 1 d . . .
C1 C 0.71827(15) 0.48528(15) 0.35803(12) 0.0394(4) Uani 1 1 d . A .
H1 H 0.6317 0.4365 0.3378 0.047 Uiso 1 1 calc R . .
C2 C 0.75902(15) 0.61194(15) 0.39622(12) 0.0403(4) Uani 1 1 d . . .
H2 H 0.7004 0.6462 0.3997 0.048 Uiso 1 1 calc R A .
C3 C 0.88960(15) 0.68728(14) 0.42936(11) 0.0334(3) Uani 1 1 d . A .
C4 C 0.97387(14) 0.63020(13) 0.42162(10) 0.0312(3) Uani 1 1 d . . .
H4 H 1.0609 0.6771 0.4440 0.037 Uiso 1 1 calc R A .
C5 C 0.92617(13) 0.50210(13) 0.37994(10) 0.0276(3) Uani 1 1 d . A .
C6 C 1.01159(13) 0.43567(12) 0.36586(10) 0.0278(3) Uani 1 1 d . . .
C7 C 1.14438(14) 0.49789(14) 0.38916(11) 0.0351(3) Uani 1 1 d . A .
H7 H 1.1827 0.5829 0.4153 0.042 Uiso 1 1 calc R . .
C8 C 1.21905(14) 0.43090(15) 0.37276(12) 0.0378(3) Uani 1 1 d . . .
C9 C 1.15642(15) 0.30294(15) 0.33354(12) 0.0390(3) Uani 1 1 d . A .
H9 H 1.2024 0.2556 0.3215 0.047 Uiso 1 1 calc R . .
C10 C 1.02489(15) 0.24730(14) 0.31281(11) 0.0348(3) Uani 1 1 d . . .
H10 H 0.9847 0.1623 0.2873 0.042 Uiso 1 1 calc R A .
C12 C 1.36339(17) 0.4948(2) 0.39870(18) 0.0609(6) Uani 1 1 d . A .
H12B H 1.3885 0.5819 0.4142 0.073 Uiso 1 1 calc R . .
H12A H 1.3985 0.4833 0.4552 0.073 Uiso 1 1 calc R . .
C13 C 0.71001(18) 0.30266(15) 0.11016(12) 0.0437(4) Uani 1 1 d . . .
H13 H 0.7247 0.3783 0.1542 0.052 Uiso 1 1 calc R . .
C14 C 0.69032(18) 0.28745(16) 0.01327(13) 0.0450(4) Uani 1 1 d . . .
H14 H 0.6923 0.3518 -0.0061 0.054 Uiso 1 1 calc R . .
C15 C 0.66767(15) 0.17399(16) -0.05377(11) 0.0393(3) Uani 1 1 d . . .
C16 C 0.66499(16) 0.07909(15) -0.02029(11) 0.0389(3) Uani 1 1 d . . .
H16 H 0.6488 0.0022 -0.0632 0.047 Uiso 1 1 calc R . .
C17 C 0.68687(14) 0.10149(13) 0.07810(11) 0.0328(3) Uani 1 1 d . . .
C18 C 0.69240(14) 0.00674(13) 0.12002(11) 0.0329(3) Uani 1 1 d . . .
C19 C 0.66502(16) -0.11453(15) 0.06410(12) 0.0402(4) Uani 1 1 d . . .
H19 H 0.6422 -0.1403 -0.0022 0.048 Uiso 1 1 calc R . .
C20 C 0.67222(16) -0.19716(15) 0.10858(13) 0.0422(4) Uani 1 1 d . . .
C21 C 0.70901(18) -0.15446(16) 0.20835(14) 0.0467(4) Uani 1 1 d . . .
H21 H 0.7156 -0.2063 0.2401 0.056 Uiso 1 1 calc R . .
C22 C 0.73565(17) -0.03263(16) 0.25951(13) 0.0443(4) Uani 1 1 d . . .
H22 H 0.7611 -0.0046 0.3259 0.053 Uiso 1 1 calc R . .
C23 C 0.6446(2) 0.15000(19) -0.16106(13) 0.0522(4) Uani 1 1 d . . .
H23B H 0.6984 0.1120 -0.1860 0.063 Uiso 1 1 calc R . .
H23A H 0.5573 0.0928 -0.1933 0.063 Uiso 1 1 calc R . .
C24 C 0.6400(2) -0.32997(17) 0.04631(16) 0.0560(5) Uani 1 1 d . . .
H24B H 0.5612 -0.3611 -0.0024 0.067 Uiso 1 1 calc R . .
H24A H 0.7060 -0.3310 0.0142 0.067 Uiso 1 1 calc R . .
C25 C 0.62880(15) 0.18109(13) 0.44277(11) 0.0345(3) Uani 1 1 d . . .
C26 C 0.52231(15) 0.16406(13) 0.36545(11) 0.0340(3) Uani 1 1 d . . .
C27 C 0.39359(17) 0.12921(17) 0.36783(14) 0.0454(4) Uani 1 1 d . . .
H27 H 0.3388 0.1166 0.3115 0.054 Uiso 1 1 calc R . .
C28 C 0.3340(2) 0.1103(2) 0.43982(16) 0.0559(5) Uani 1 1 d . . .
H28 H 0.2469 0.0868 0.4234 0.067 Uiso 1 1 calc R . .
C29 C 0.3865(2) 0.1218(2) 0.53188(17) 0.0633(6) Uani 1 1 d . . .
H29 H 0.3316 0.1099 0.5705 0.076 Uiso 1 1 calc R . .
C30 C 0.5132(2) 0.14922(19) 0.57282(14) 0.0563(5) Uani 1 1 d . . .
H30 H 0.5311 0.1523 0.6354 0.068 Uiso 1 1 calc R . .
C31 C 0.61720(18) 0.17274(16) 0.53388(12) 0.0454(4) Uani 1 1 d . . .
H31 H 0.6920 0.1852 0.5742 0.054 Uiso 1 1 calc R . .
C32 C -0.04509(17) 0.10222(16) 0.78738(14) 0.0453(4) Uani 1 1 d . . .
C33 C -0.01963(17) 0.16595(16) 0.89479(13) 0.0449(4) Uani 1 1 d . . .
C34 C -0.0288(2) 0.1136(2) 0.96503(17) 0.0673(6) Uani 1 1 d . . .
H34 H -0.0563 0.0296 0.9488 0.081 Uiso 1 1 calc R . .
C35 C 0.0047(3) 0.1918(3) 1.06048(18) 0.0820(8) Uani 1 1 d . . .
H35 H 0.0009 0.1591 1.1083 0.098 Uiso 1 1 calc R . .
C36 C 0.0437(3) 0.3176(3) 1.08516(16) 0.0765(7) Uani 1 1 d . . .
H36 H 0.0659 0.3672 1.1492 0.092 Uiso 1 1 calc R . .
C37 C 0.0501(2) 0.3711(2) 1.01513(15) 0.0599(5) Uani 1 1 d . . .
H37 H 0.0752 0.4549 1.0311 0.072 Uiso 1 1 calc R . .
C38 C 0.01687(17) 0.29164(16) 0.92029(13) 0.0434(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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 '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
O2 Zn O2 0.00(6) 1
O2 Zn O1 76.55(4) 1
O2 Zn O1 76.55(4) .
O2 Zn N2 167.99(5) 1
O2 Zn N2 167.99(5) .
O1 Zn N2 94.87(5) .
O2 Zn N1 96.09(5) 1
O2 Zn N1 96.09(5) .
O1 Zn N1 96.57(5) .
N2 Zn N1 76.33(5) .
O2 Zn N3 95.01(5) 1
O2 Zn N3 95.01(5) .
O1 Zn N3 94.41(5) .
N2 Zn N3 94.01(5) .
N1 Zn N3 165.93(5) .
O2 Zn N4 91.96(5) 1
O2 Zn N4 91.96(5) .
O1 Zn N4 164.25(5) .
N2 Zn N4 97.96(5) .
N1 Zn N4 95.31(5) .
N3 Zn N4 75.66(5) .
C25 O1 Zn 115.71(10) .
O2 O2 C26 0(10) 1
O2 O2 Zn 0(4) 1
C26 O2 Zn 116.06(10) .
O3A C11 O3B 91.5(2) .
O3A C11 C3 112.29(16) .
O3B C11 C3 115.23(18) .
O8 S O9 113.82(9) .
O8 S N5 111.73(9) .
O9 S N5 111.88(9) .
O8 S C38 110.27(9) .
O9 S C38 110.30(9) .
N5 S C38 97.70(8) .
C5 N1 C1 117.95(13) .
C5 N1 Zn 115.84(9) .
C1 N1 Zn 126.17(10) .
C6 N2 C10 118.17(12) .
C6 N2 Zn 116.27(9) .
C10 N2 Zn 125.54(10) .
C22 N3 C18 118.25(14) .
C22 N3 Zn 124.95(11) .
C18 N3 Zn 116.60(10) .
C13 N4 C17 118.26(14) .
C13 N4 Zn 124.95(11) .
C17 N4 Zn 116.74(10) .
C32 N5 S 111.69(13) .
N1 C1 C2 123.05(14) .
C1 C2 C3 119.38(14) .
C2 C3 C4 117.76(14) .
C2 C3 C11 121.62(14) .
C4 C3 C11 120.60(14) .
C5 C4 C3 119.82(13) .
N1 C5 C4 122.00(13) .
N1 C5 C6 115.61(12) .
C4 C5 C6 122.38(12) .
N2 C6 C7 121.74(13) .
N2 C6 C5 115.85(12) .
C7 C6 C5 122.40(13) .
C6 C7 C8 119.82(14) .
C9 C8 C7 117.74(14) .
C9 C8 C12 120.82(15) .
C7 C8 C12 121.43(15) .
C10 C9 C8 119.46(14) .
N2 C10 C9 123.07(14) .
O4 C12 C8 113.12(18) .
N4 C13 C14 123.24(16) .
C15 C14 C13 118.95(15) .
C14 C15 C16 118.11(15) .
C14 C15 C23 122.05(16) .
C16 C15 C23 119.83(15) .
C17 C16 C15 119.73(15) .
N4 C17 C16 121.69(14) .
N4 C17 C18 115.39(13) .
C16 C17 C18 122.89(14) .
N3 C18 C19 121.31(14) .
N3 C18 C17 115.31(13) .
C19 C18 C17 123.38(14) .
C18 C19 C20 119.92(15) .
C21 C20 C19 118.33(15) .
C21 C20 C24 122.44(16) .
C19 C20 C24 119.22(16) .
C22 C21 C20 118.75(16) .
N3 C22 C21 123.41(16) .
O6 C23 C15 113.31(16) .
O5 C24 C20 113.62(18) .
O1 C25 C31 119.26(15) .
O1 C25 C26 116.20(13) .
C31 C25 C26 124.54(15) .
O2 C26 O2 0.00(3) 1
O2 C26 C27 119.07(15) 1
O2 C26 C27 119.07(15) .
O2 C26 C25 115.27(13) 1
O2 C26 C25 115.27(13) .
C27 C26 C25 125.63(14) .
C28 C27 C26 131.76(18) .
C29 C28 C27 129.4(2) .
C28 C29 C30 126.99(18) .
C31 C30 C29 129.92(18) .
C30 C31 C25 131.48(18) .
O7 C32 N5 124.87(18) .
O7 C32 C33 122.72(17) .
N5 C32 C33 112.40(15) .
C38 C33 C34 120.05(19) .
C38 C33 C32 111.76(15) .
C34 C33 C32 128.19(18) .
C33 C34 C35 118.0(2) .
C36 C35 C34 121.4(2) .
C35 C36 C37 121.3(2) .
C38 C37 C36 116.5(2) .
C33 C38 C37 122.75(18) .
C33 C38 S 106.42(13) .
C37 C38 S 130.83(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O2 2.1115(12) 1
Zn O2 2.1115(12) .
Zn O1 2.1205(12) .
Zn N2 2.1735(13) .
Zn N1 2.1863(13) .
Zn N3 2.1889(14) .
Zn N4 2.1889(14) .
O1 C25 1.289(2) .
O2 O2 0.000(3) 1
O2 C26 1.3027(19) .
O4 C12 1.421(3) .
O5 C24 1.442(3) .
O6 C23 1.435(2) .
O7 C32 1.236(2) .
O8 S 1.4617(15) .
O9 S 1.4642(15) .
C11 O3A 1.395(3) .
C11 O3B 1.397(4) .
C11 C3 1.535(2) .
S N5 1.6189(16) .
S C38 1.7897(18) .
N1 C5 1.3624(18) .
N1 C1 1.363(2) .
N2 C6 1.3597(18) .
N2 C10 1.3619(19) .
N3 C22 1.358(2) .
N3 C18 1.364(2) .
N4 C13 1.357(2) .
N4 C17 1.362(2) .
N5 C32 1.379(2) .
C1 C2 1.395(2) .
C2 C3 1.406(2) .
C3 C4 1.408(2) .
C4 C5 1.406(2) .
C5 C6 1.5115(19) .
C6 C7 1.409(2) .
C7 C8 1.411(2) .
C8 C9 1.402(2) .
C8 C12 1.527(2) .
C9 C10 1.392(2) .
C13 C14 1.401(2) .
C14 C15 1.398(2) .
C15 C16 1.415(2) .
C15 C23 1.533(2) .
C16 C17 1.405(2) .
C17 C18 1.516(2) .
C18 C19 1.405(2) .
C19 C20 1.409(2) .
C20 C21 1.397(3) .
C20 C24 1.536(2) .
C21 C22 1.396(3) .
C25 C31 1.437(2) .
C25 C26 1.496(2) .
C26 O2 1.3027(19) 1
C26 C27 1.423(2) .
C27 C28 1.407(3) .
C28 C29 1.390(3) .
C29 C30 1.403(3) .
C30 C31 1.402(3) .
C32 C33 1.526(3) .
C33 C38 1.395(2) .
C33 C34 1.401(3) .
C34 C35 1.402(4) .
C35 C36 1.393(4) .
C36 C37 1.408(3) .
C37 C38 1.400(3) .
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
O10 H10B O2 0.939(17) 1.884(18) 2.821(2) 175.6(18) 1
O4 H4A O11 0.82 1.91 2.714(3) 167.5 1_655
O5 H5A O8 0.82 2.00 2.818(2) 174.1 2_656
O6 H6 O9 0.82 2.04 2.848(2) 169.6 1_654
O11 H11A O5 0.802(17) 2.069(18) 2.866(3) 173(2) 1_565
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139159389
