#------------------------------------------------------------------------------
#$Date: 2020-06-04 03:54:43 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517666.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_4517666
loop_
_publ_author_name
'Shao, Zhichao'
'Zhao, Yujie'
'Xie, Qiong'
'Wang, Hongfei'
'Cui, Yang'
'Yang, Xiaoqian'
'Hou, Hongwei'
_publ_section_title
;
 Efficient Identification for Alcohol Homologues and Hyperthermy Based on
 Coordination Polymer Multiple Structural Transformations.
;
_journal_issue                   21
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              24141
_journal_page_last               24148
_journal_paper_doi               10.1021/acsami.0c05208
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C32 H25 N3 O4 Zn, 2(H2 O)'
_chemical_formula_sum            'C32 H29 N3 O6 Zn'
_chemical_formula_weight         616.95
_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   mixed
_audit_creation_date             2019-12-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                97.158(2)
_cell_angle_beta                 92.395(2)
_cell_angle_gamma                114.4310(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2776(3)
_cell_length_b                   9.6847(4)
_cell_length_c                   20.7439(9)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.34
_cell_volume                     1494.22(11)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34952
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.592
_diffrn_reflns_theta_min         2.680
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0715 before and 0.0480 after correction.
The Ratio of minimum to maximum transmission is 0.9154.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6912
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0445P)²+0.7034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4744
_reflns_number_total             6912
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c05208_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4517663--4517671.cif.'
_cod_database_code               4517666
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.895
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 C6, C7
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
3.a Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.94835(4) 0.71740(4) 0.30081(2) 0.04555(11) Uani 1 1 d . . . . .
O1 O 1.0632(4) 0.6632(3) 0.41346(14) 0.0973(8) Uani 1 1 d . . . . .
O2 O 0.9999(3) 0.5429(3) 0.31301(13) 0.0867(8) Uani 1 1 d . . . . .
O3 O 1.1843(3) 0.8833(3) 0.30036(12) 0.0777(6) Uani 1 1 d . . . . .
O4 O 1.1125(3) 0.8563(3) 0.19615(16) 0.1112(10) Uani 1 1 d . . . . .
N1 N 0.8248(3) 0.8187(2) 0.36178(10) 0.0432(5) Uani 1 1 d . . . . .
N2 N -0.3930(3) 0.3214(4) 0.00903(13) 0.0711(8) Uani 1 1 d . . . . .
N3 N 0.7342(3) 0.6152(2) 0.23076(10) 0.0436(5) Uani 1 1 d . . . . .
C1 C 1.3400(5) 0.2974(4) 0.4174(3) 0.0869(12) Uani 1 1 d . . . . .
H1 H 1.402951 0.241847 0.428265 0.104 Uiso 1 1 calc R . . . .
C2 C 1.2821(5) 0.3690(4) 0.4653(2) 0.0827(11) Uani 1 1 d . . . . .
H2 H 1.303493 0.360538 0.508651 0.099 Uiso 1 1 calc R . . . .
C3 C 1.1921(4) 0.4540(4) 0.44992(17) 0.0673(8) Uani 1 1 d . . . . .
H3 H 1.155187 0.504774 0.483045 0.081 Uiso 1 1 calc R . . . .
C4 C 1.3065(5) 0.3063(4) 0.3534(2) 0.0814(10) Uani 1 1 d . . . . .
H4 H 1.346978 0.257489 0.320786 0.098 Uiso 1 1 calc R . . . .
C5 C 1.2118(4) 0.3884(3) 0.33737(17) 0.0649(8) Uani 1 1 d . . . . .
H5 H 1.185697 0.392366 0.293783 0.078 Uiso 1 1 calc R . . . .
C6 C 1.1563(3) 0.4644(3) 0.38591(15) 0.0533(7) Uani 1 1 d . U . . .
C7 C 1.0636(4) 0.5632(4) 0.37062(19) 0.0643(8) Uani 1 1 d . U . . .
C8 C 1.7746(5) 1.1364(4) 0.2200(3) 0.0874(12) Uani 1 1 d . . . . .
H8 H 1.895061 1.183837 0.214163 0.105 Uiso 1 1 calc R . . . .
C9 C 1.7227(4) 1.1301(4) 0.2818(2) 0.0786(10) Uani 1 1 d . . . . .
H9 H 1.807335 1.175240 0.317954 0.094 Uiso 1 1 calc R . . . .
C10 C 1.5443(4) 1.0565(3) 0.29016(15) 0.0578(7) Uani 1 1 d . . . . .
H10 H 1.508911 1.049728 0.332050 0.069 Uiso 1 1 calc R . . . .
C11 C 1.4184(3) 0.9930(3) 0.23687(13) 0.0459(6) Uani 1 1 d . . . . .
C12 C 1.4731(4) 1.0034(3) 0.17541(16) 0.0636(8) Uani 1 1 d . . . . .
H12 H 1.388901 0.962468 0.139040 0.076 Uiso 1 1 calc R . . . .
C13 C 1.6504(6) 1.0735(4) 0.1673(2) 0.0870(12) Uani 1 1 d . . . . .
H13 H 1.686215 1.078096 0.125382 0.104 Uiso 1 1 calc R . . . .
C14 C 1.2227(4) 0.9058(3) 0.24383(18) 0.0605(8) Uani 1 1 d . . . . .
C15 C 0.6499(3) 0.7538(3) 0.36691(13) 0.0498(6) Uani 1 1 d . . . . .
H15 H 0.581019 0.660985 0.340216 0.060 Uiso 1 1 calc R . . . .
C16 C 0.5663(3) 0.8152(3) 0.40889(13) 0.0494(6) Uani 1 1 d . . . . .
H16 H 0.443885 0.764433 0.410497 0.059 Uiso 1 1 calc R . . . .
C17 C 0.6646(3) 0.9538(3) 0.44926(12) 0.0411(6) Uani 1 1 d . . . . .
C18 C 0.5855(3) 1.0258(3) 0.49605(13) 0.0461(6) Uani 1 1 d . . . . .
H18 H 0.662452 1.116033 0.522691 0.055 Uiso 1 1 calc R . . . .
C19 C 0.8459(3) 1.0222(3) 0.44357(13) 0.0505(7) Uani 1 1 d . . . . .
H19 H 0.917670 1.115823 0.469155 0.061 Uiso 1 1 calc R . . . .
C20 C 0.9198(3) 0.9519(3) 0.40017(13) 0.0510(7) Uani 1 1 d . . . . .
H20 H 1.041992 0.999756 0.397489 0.061 Uiso 1 1 calc R . . . .
C21 C 0.6332(4) 0.4637(3) 0.22072(13) 0.0492(6) Uani 1 1 d . . . . .
H21 H 0.676591 0.400480 0.238389 0.059 Uiso 1 1 calc R . . . .
C22 C 0.4688(4) 0.3978(3) 0.18553(14) 0.0515(7) Uani 1 1 d . . . . .
H22 H 0.403687 0.291753 0.179481 0.062 Uiso 1 1 calc R . . . .
C23 C 0.3991(3) 0.4883(3) 0.15889(12) 0.0437(6) Uani 1 1 d . . . . .
C24 C 0.5083(3) 0.6440(3) 0.16682(14) 0.0513(7) Uani 1 1 d . . . . .
H24 H 0.470475 0.709220 0.147970 0.062 Uiso 1 1 calc R . . . .
C25 C 0.6713(4) 0.7019(3) 0.20225(14) 0.0526(7) Uani 1 1 d . . . . .
H25 H 0.742003 0.806931 0.206773 0.063 Uiso 1 1 calc R . . . .
C26 C 0.2204(3) 0.4207(3) 0.12367(13) 0.0503(6) Uani 1 1 d . . . . .
H26 H 0.170037 0.315789 0.108449 0.060 Uiso 1 1 calc R . . . .
C27 C 0.1253(3) 0.4968(3) 0.11184(13) 0.0489(6) Uani 1 1 d . . . . .
H27 H 0.176217 0.601306 0.128004 0.059 Uiso 1 1 calc R . . . .
C28 C -0.0513(3) 0.4345(3) 0.07609(12) 0.0470(6) Uani 1 1 d . . . . .
C29 C -0.1328(4) 0.2867(3) 0.04122(14) 0.0596(7) Uani 1 1 d . . . . .
H29 H -0.074907 0.222169 0.039266 0.072 Uiso 1 1 calc R . . . .
C30 C -0.3008(4) 0.2379(4) 0.00965(15) 0.0698(9) Uani 1 1 d . . . . .
H30 H -0.353903 0.138255 -0.013067 0.084 Uiso 1 1 calc R . . . .
C31 C -0.3121(4) 0.4647(4) 0.04080(15) 0.0678(9) Uani 1 1 d . . . . .
H31 H -0.371297 0.527879 0.040120 0.081 Uiso 1 1 calc R . . . .
C32 C -0.1453(4) 0.5237(4) 0.07454(13) 0.0574(7) Uani 1 1 d . . . . .
H32 H -0.095323 0.624089 0.096439 0.069 Uiso 1 1 calc R . . . .
O5 O 1.0640(4) 1.0139(3) 0.09755(16) 0.1019(8) Uani 1 1 d . . . . .
H5A H 1.074398 0.965687 0.127895 0.153 Uiso 1 1 d G . . . .
H5B H 0.969208 0.951408 0.074041 0.153 Uiso 1 1 d G . . . .
O6 O 0.7622(3) 0.8820(4) 0.01070(15) 0.1077(9) Uani 1 1 d . . . . .
H6A H 0.655204 0.813870 0.005371 0.162 Uiso 1 1 d G . . . .
H6B H 0.785340 0.903174 -0.027367 0.162 Uiso 1 1 d G . . . .
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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O3 103.31(10) . . ?
O2 Zn1 N1 127.46(11) . . ?
O2 Zn1 N3 100.77(9) . . ?
O3 Zn1 N1 102.97(9) . . ?
O3 Zn1 N3 131.54(10) . . ?
N3 Zn1 N1 94.48(8) . . ?
C7 O2 Zn1 107.9(2) . . ?
C14 O3 Zn1 112.3(2) . . ?
C15 N1 Zn1 122.76(17) . . ?
C20 N1 Zn1 120.46(16) . . ?
C20 N1 C15 116.7(2) . . ?
C30 N2 C31 116.0(3) . . ?
C21 N3 Zn1 122.16(17) . . ?
C25 N3 Zn1 119.69(17) . . ?
C25 N3 C21 117.0(2) . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C4 120.5(3) . . ?
C4 C1 H1 119.7 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.8 . . ?
C6 C3 C2 120.4(3) . . ?
C6 C3 H3 119.8 . . ?
C1 C4 H4 120.2 . . ?
C1 C4 C5 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C3 C6 C5 119.1(3) . . ?
C3 C6 C7 119.2(3) . . ?
C5 C6 C7 121.6(3) . . ?
O1 C7 O2 123.9(3) . . ?
O1 C7 C6 119.6(3) . . ?
O2 C7 C6 116.3(3) . . ?
C9 C8 H8 120.0 . . ?
C13 C8 H8 120.0 . . ?
C13 C8 C9 120.1(3) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C14 122.0(3) . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 C14 118.9(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.4(3) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
O3 C14 C11 115.8(3) . . ?
O4 C14 O3 123.3(3) . . ?
O4 C14 C11 120.9(3) . . ?
N1 C15 H15 118.1 . . ?
N1 C15 C16 123.9(2) . . ?
C16 C15 H15 118.1 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 123.0(2) . . ?
C19 C17 C16 116.5(2) . . ?
C19 C17 C18 120.5(2) . . ?
C17 C18 H18 117.1 . . ?
C18 C18 C17 125.7(3) 2_676 . ?
C18 C18 H18 117.1 2_676 . ?
C17 C19 H19 120.0 . . ?
C20 C19 C17 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
N1 C20 C19 123.1(2) . . ?
N1 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
N3 C21 H21 118.6 . . ?
N3 C21 C22 122.8(2) . . ?
C22 C21 H21 118.6 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C26 121.1(2) . . ?
C24 C23 C22 116.4(2) . . ?
C24 C23 C26 122.5(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
N3 C25 C24 123.2(2) . . ?
N3 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C23 C26 H26 117.4 . . ?
C27 C26 C23 125.1(3) . . ?
C27 C26 H26 117.4 . . ?
C26 C27 H27 116.6 . . ?
C26 C27 C28 126.8(3) . . ?
C28 C27 H27 116.6 . . ?
C29 C28 C27 123.0(3) . . ?
C32 C28 C27 120.4(3) . . ?
C32 C28 C29 116.6(2) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(3) . . ?
C30 C29 H29 120.7 . . ?
N2 C30 C29 125.2(3) . . ?
N2 C30 H30 117.4 . . ?
C29 C30 H30 117.4 . . ?
N2 C31 H31 118.4 . . ?
N2 C31 C32 123.2(3) . . ?
C32 C31 H31 118.4 . . ?
C28 C32 H32 119.8 . . ?
C31 C32 C28 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
H5A O5 H5B 104.5 . . ?
H6A O6 H6B 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.949(2) . ?
Zn1 O3 1.951(2) . ?
Zn1 N1 2.059(2) . ?
Zn1 N3 2.051(2) . ?
O1 C7 1.231(4) . ?
O2 C7 1.244(4) . ?
O3 C14 1.250(4) . ?
O4 C14 1.218(4) . ?
N1 C15 1.334(3) . ?
N1 C20 1.330(3) . ?
N2 C30 1.323(4) . ?
N2 C31 1.332(4) . ?
N3 C21 1.338(3) . ?
N3 C25 1.337(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.356(5) . ?
C1 C4 1.365(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(5) . ?
C3 H3 0.9300 . ?
C3 C6 1.373(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(4) . ?
C6 C7 1.506(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(5) . ?
C8 C13 1.360(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(4) . ?
C11 C12 1.372(4) . ?
C11 C14 1.509(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(5) . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.361(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(4) . ?
C17 C18 1.455(3) . ?
C17 C19 1.384(3) . ?
C18 C18 1.317(5) 2_676 ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.373(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.369(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(4) . ?
C23 C24 1.384(3) . ?
C23 C26 1.463(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.365(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.316(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.456(3) . ?
C28 C29 1.389(4) . ?
C28 C32 1.382(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.375(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.375(4) . ?
C32 H32 0.9300 . ?
O5 H5A 0.8503 . ?
O5 H5B 0.8494 . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8501 . ?
