#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:18:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179889 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/85/7018508.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_7018508
loop_
_publ_author_name
'Chen, Zhenxia'
'Yang, Haiyang'
'Deng, Mingli'
'Ling, Yun'
'Weng, Linhong'
'Zhou, Yaming'
_publ_section_title
;
 Metal complexes as templates: syntheses, structures, and luminescent
 properties of two zinc phosphonocarboxylates with ABW-zeolite topology.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4079
_journal_page_last               4083
_journal_paper_doi               10.1039/c2dt12060g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C31 H25 N2 O15 P3 Zn2'
_chemical_formula_sum            'C31 H25 N2 O15 P3 Zn2'
_chemical_formula_weight         889.18
_chemical_name_systematic
;
?
;
_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                102.156(4)
_cell_angle_beta                 94.261(4)
_cell_angle_gamma                90.904(4)
_cell_formula_units_Z            2
_cell_length_a                   8.488(3)
_cell_length_b                   11.944(4)
_cell_length_c                   17.641(5)
_cell_measurement_reflns_used    968
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.114
_cell_measurement_theta_min      2.407
_cell_volume                     1742.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7220
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.9248
_exptl_absorpt_correction_T_min  0.7417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0890P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                4888
_reflns_number_total             5989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12060g.txt
_cod_data_source_block           a01112a
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1742.7(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018508
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
Zn1 Zn 0.28376(4) 0.25369(3) 0.38869(2) 0.02638(14) Uani 1 1 d .
Zn2 Zn 0.80655(4) 0.01463(3) 0.44749(2) 0.02515(13) Uani 1 1 d .
P1 P 0.35516(10) 0.23080(8) 0.57194(5) 0.0263(2) Uani 1 1 d .
P2 P 0.62700(10) 0.17982(7) 0.35775(5) 0.0243(2) Uani 1 1 d .
P3 P 1.11792(10) 0.00543(7) 0.37852(5) 0.0231(2) Uani 1 1 d .
O1 O 0.2389(3) 0.1454(2) 0.58938(14) 0.0396(6) Uani 1 1 d .
O2 O 0.5201(3) 0.1758(3) 0.56351(15) 0.0512(8) Uani 1 1 d .
H2B H 0.5395 0.1628 0.5177 0.077 Uiso 1 1 calc R
O3 O 0.3087(3) 0.2864(2) 0.50604(13) 0.0393(6) Uani 1 1 d .
O4 O 0.3896(6) 0.5789(4) 0.9283(2) 0.1023(16) Uani 1 1 d .
H4B H 0.4112 0.6329 0.9651 0.154 Uiso 1 1 calc R
O5 O 0.5501(5) 0.6777(3) 0.87182(18) 0.0781(12) Uani 1 1 d .
O6 O 0.5064(3) 0.2701(2) 0.36354(14) 0.0303(5) Uani 1 1 d .
O7 O 0.7918(3) 0.2390(2) 0.35224(14) 0.0339(6) Uani 1 1 d .
H7B H 0.8628 0.1965 0.3607 0.051 Uiso 1 1 calc R
O8 O 0.6366(3) 0.11697(19) 0.42415(12) 0.0271(5) Uani 1 1 d .
O9 O 0.5957(5) -0.1567(3) -0.00262(18) 0.0789(12) Uani 1 1 d .
H9B H 0.5766 -0.2113 -0.0392 0.118 Uiso 1 1 calc R
O10 O 0.4387(6) -0.2601(3) 0.0542(2) 0.0979(15) Uani 1 1 d .
O11 O 0.9606(3) 0.0678(2) 0.38375(13) 0.0299(5) Uani 1 1 d .
O12 O 1.2526(3) 0.0855(2) 0.37189(14) 0.0317(6) Uani 1 1 d .
O13 O 1.1420(3) -0.0593(2) 0.44311(13) 0.0315(6) Uani 1 1 d .
O14 O 0.9419(5) -0.3648(3) 0.03263(19) 0.0790(12) Uani 1 1 d .
N1 N 0.1787(3) 0.4146(3) 0.39626(17) 0.0333(7) Uani 1 1 d .
N2 N 0.1701(4) 0.2475(3) 0.27200(18) 0.0372(7) Uani 1 1 d .
C1 C 0.1956(5) 0.4986(3) 0.4605(2) 0.0427(9) Uani 1 1 d .
H1A H 0.2538 0.4854 0.5044 0.051 Uiso 1 1 calc R
C2 C 0.1292(5) 0.6042(4) 0.4634(3) 0.0513(11) Uani 1 1 d .
H2A H 0.1445 0.6616 0.5082 0.062 Uiso 1 1 calc R
C3 C 0.0405(5) 0.6233(4) 0.3995(3) 0.0543(12) Uani 1 1 d .
H3A H -0.0057 0.6936 0.4005 0.065 Uiso 1 1 calc R
C4 C 0.0209(5) 0.5374(4) 0.3341(3) 0.0506(11) Uani 1 1 d .
H4A H -0.0405 0.5485 0.2905 0.061 Uiso 1 1 calc R
C5 C 0.0935(4) 0.4333(3) 0.3333(2) 0.0357(8) Uani 1 1 d .
C6 C 0.0866(4) 0.3379(4) 0.2637(2) 0.0386(9) Uani 1 1 d .
C7 C 0.0054(6) 0.3425(5) 0.1933(3) 0.0646(14) Uani 1 1 d .
H7A H -0.0544 0.4055 0.1882 0.078 Uiso 1 1 calc R
C8 C 0.0151(7) 0.2519(5) 0.1311(3) 0.0748(16) Uani 1 1 d .
H8A H -0.0371 0.2540 0.0832 0.090 Uiso 1 1 calc R
C9 C 0.1002(7) 0.1601(5) 0.1394(3) 0.0658(14) Uani 1 1 d .
H9A H 0.1072 0.0984 0.0978 0.079 Uiso 1 1 calc R
C10 C 0.1766(5) 0.1601(4) 0.2113(2) 0.0500(11) Uani 1 1 d .
H10A H 0.2346 0.0969 0.2176 0.060 Uiso 1 1 calc R
C11 C 0.4613(6) 0.5936(4) 0.8702(2) 0.0498(11) Uani 1 1 d .
C12 C 0.4348(5) 0.5050(3) 0.7978(2) 0.0393(9) Uani 1 1 d .
C13 C 0.4917(5) 0.5231(3) 0.7299(2) 0.0462(10) Uani 1 1 d .
H13A H 0.5465 0.5912 0.7299 0.055 Uiso 1 1 calc R
C14 C 0.4677(5) 0.4409(3) 0.6620(2) 0.0420(10) Uani 1 1 d .
H14A H 0.5071 0.4540 0.6167 0.050 Uiso 1 1 calc R
C15 C 0.3860(4) 0.3393(3) 0.66033(19) 0.0287(8) Uani 1 1 d .
C16 C 0.3249(4) 0.3214(3) 0.7287(2) 0.0353(8) Uani 1 1 d .
H16A H 0.2673 0.2544 0.7282 0.042 Uiso 1 1 calc R
C17 C 0.3503(5) 0.4032(3) 0.7966(2) 0.0407(9) Uani 1 1 d .
H17A H 0.3109 0.3906 0.8420 0.049 Uiso 1 1 calc R
C18 C 0.5951(4) 0.0761(3) 0.2676(2) 0.0290(8) Uani 1 1 d .
C19 C 0.6445(5) 0.1005(4) 0.1990(2) 0.0439(10) Uani 1 1 d .
H19A H 0.6923 0.1713 0.1997 0.053 Uiso 1 1 calc R
C20 C 0.6227(6) 0.0199(4) 0.1301(2) 0.0496(11) Uani 1 1 d .
H20A H 0.6588 0.0360 0.0850 0.059 Uiso 1 1 calc R
C21 C 0.5480(5) -0.0839(4) 0.1279(2) 0.0426(10) Uani 1 1 d .
C22 C 0.4962(5) -0.1088(3) 0.1958(2) 0.0418(9) Uani 1 1 d .
H22A H 0.4448 -0.1787 0.1943 0.050 Uiso 1 1 calc R
C23 C 0.5212(4) -0.0298(3) 0.2655(2) 0.0348(8) Uani 1 1 d .
H23A H 0.4886 -0.0472 0.3109 0.042 Uiso 1 1 calc R
C24 C 0.5244(6) -0.1725(4) 0.0554(2) 0.0560(12) Uani 1 1 d .
C25 C 1.0963(4) -0.1062(3) 0.29095(19) 0.0273(7) Uani 1 1 d .
C26 C 0.9906(5) -0.0967(3) 0.2284(2) 0.0384(9) Uani 1 1 d .
H26A H 0.9306 -0.0317 0.2313 0.046 Uiso 1 1 calc R
C27 C 0.9741(5) -0.1831(3) 0.1622(2) 0.0424(10) Uani 1 1 d .
H27A H 0.9035 -0.1757 0.1207 0.051 Uiso 1 1 calc R
C28 C 1.0620(5) -0.2806(3) 0.1574(2) 0.0380(9) Uani 1 1 d .
C29 C 1.1682(5) -0.2909(3) 0.2193(2) 0.0371(9) Uani 1 1 d .
H29A H 1.2285 -0.3558 0.2161 0.045 Uiso 1 1 calc R
C30 C 1.1841(4) -0.2045(3) 0.2855(2) 0.0322(8) Uani 1 1 d .
H30A H 1.2543 -0.2123 0.3270 0.039 Uiso 1 1 calc R
C31 C 1.0394(6) -0.3744(4) 0.0874(2) 0.0488(11) Uani 1 1 d .
O15 O 1.1217(5) -0.4633(3) 0.08739(19) 0.0814(12) Uani 1 1 d .
H15A H 1.0949 -0.5124 0.0484 0.122 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 '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
O12 Zn1 O6 102.39(9) 1_455 .
O12 Zn1 O3 97.18(10) 1_455 .
O6 Zn1 O3 101.31(10) . .
O12 Zn1 N1 147.46(11) 1_455 .
O6 Zn1 N1 107.93(11) . .
O3 Zn1 N1 88.35(11) . .
O12 Zn1 N2 89.41(11) 1_455 .
O6 Zn1 N2 97.69(11) . .
O3 Zn1 N2 158.00(11) . .
N1 Zn1 N2 75.25(12) . .
O13 Zn2 O1 114.38(11) 2_756 2_656
O13 Zn2 O11 114.55(10) 2_756 .
O1 Zn2 O11 109.91(10) 2_656 .
O13 Zn2 O8 105.33(10) 2_756 .
O1 Zn2 O8 115.51(11) 2_656 .
O11 Zn2 O8 95.80(10) . .
O3 P1 O1 116.90(16) . .
O3 P1 O2 111.70(16) . .
O1 P1 O2 109.37(17) . .
O3 P1 C15 109.22(16) . .
O1 P1 C15 105.34(15) . .
O2 P1 C15 103.26(15) . .
O6 P2 O8 114.80(13) . .
O6 P2 O7 107.40(14) . .
O8 P2 O7 110.19(13) . .
O6 P2 C18 111.16(15) . .
O8 P2 C18 108.57(15) . .
O7 P2 C18 104.19(15) . .
O12 P3 O13 115.30(14) . .
O12 P3 O11 111.22(14) . .
O13 P3 O11 110.53(14) . .
O12 P3 C25 108.58(14) . .
O13 P3 C25 103.90(15) . .
O11 P3 C25 106.69(15) . .
P1 O1 Zn2 135.41(16) . 2_656
P1 O2 H2B 109.5 . .
P1 O3 Zn1 141.38(16) . .
C11 O4 H4B 109.5 . .
P2 O6 Zn1 126.10(14) . .
P2 O7 H7B 109.5 . .
P2 O8 Zn2 126.22(13) . .
C24 O9 H9B 109.5 . .
P3 O11 Zn2 116.17(14) . .
P3 O12 Zn1 135.22(15) . 1_655
P3 O13 Zn2 133.98(15) . 2_756
C5 N1 C1 119.0(3) . .
C5 N1 Zn1 117.9(2) . .
C1 N1 Zn1 123.0(3) . .
C6 N2 C10 119.3(4) . .
C6 N2 Zn1 115.8(3) . .
C10 N2 Zn1 124.9(3) . .
N1 C1 C2 122.0(4) . .
N1 C1 H1A 119.0 . .
C2 C1 H1A 119.0 . .
C3 C2 C1 119.2(4) . .
C3 C2 H2A 120.4 . .
C1 C2 H2A 120.4 . .
C2 C3 C4 119.1(4) . .
C2 C3 H3A 120.4 . .
C4 C3 H3A 120.4 . .
C3 C4 C5 119.5(4) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
N1 C5 C4 121.1(4) . .
N1 C5 C6 115.6(3) . .
C4 C5 C6 123.3(4) . .
N2 C6 C7 121.2(4) . .
N2 C6 C5 115.2(3) . .
C7 C6 C5 123.5(4) . .
C8 C7 C6 118.6(5) . .
C8 C7 H7A 120.7 . .
C6 C7 H7A 120.7 . .
C9 C8 C7 120.2(4) . .
C9 C8 H8A 119.9 . .
C7 C8 H8A 119.9 . .
C8 C9 C10 118.3(5) . .
C8 C9 H9A 120.9 . .
C10 C9 H9A 120.9 . .
N2 C10 C9 122.4(5) . .
N2 C10 H10A 118.8 . .
C9 C10 H10A 118.8 . .
O5 C11 O4 123.3(4) . .
O5 C11 C12 119.5(4) . .
O4 C11 C12 117.2(4) . .
C13 C12 C17 119.2(3) . .
C13 C12 C11 120.0(4) . .
C17 C12 C11 120.8(4) . .
C14 C13 C12 120.4(4) . .
C14 C13 H13A 119.8 . .
C12 C13 H13A 119.8 . .
C13 C14 C15 120.9(3) . .
C13 C14 H14A 119.5 . .
C15 C14 H14A 119.5 . .
C14 C15 C16 119.0(3) . .
C14 C15 P1 121.2(3) . .
C16 C15 P1 119.8(3) . .
C17 C16 C15 120.0(3) . .
C17 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
C16 C17 C12 120.5(3) . .
C16 C17 H17A 119.8 . .
C12 C17 H17A 119.8 . .
C23 C18 C19 119.2(3) . .
C23 C18 P2 120.4(3) . .
C19 C18 P2 120.3(3) . .
C20 C19 C18 120.3(4) . .
C20 C19 H19A 119.9 . .
C18 C19 H19A 119.9 . .
C21 C20 C19 120.5(4) . .
C21 C20 H20A 119.8 . .
C19 C20 H20A 119.8 . .
C20 C21 C22 119.8(3) . .
C20 C21 C24 121.9(4) . .
C22 C21 C24 118.3(4) . .
C23 C22 C21 120.1(4) . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
C22 C23 C18 120.1(3) . .
C22 C23 H23A 120.0 . .
C18 C23 H23A 120.0 . .
O10 C24 O9 123.4(4) . .
O10 C24 C21 119.2(4) . .
O9 C24 C21 117.3(4) . .
C30 C25 C26 118.7(3) . .
C30 C25 P3 120.1(3) . .
C26 C25 P3 121.2(3) . .
C27 C26 C25 120.6(4) . .
C27 C26 H26A 119.7 . .
C25 C26 H26A 119.7 . .
C26 C27 C28 120.3(4) . .
C26 C27 H27A 119.9 . .
C28 C27 H27A 119.9 . .
C27 C28 C29 119.6(3) . .
C27 C28 C31 119.9(4) . .
C29 C28 C31 120.5(4) . .
C30 C29 C28 120.0(3) . .
C30 C29 H29A 120.0 . .
C28 C29 H29A 120.0 . .
C29 C30 C25 120.8(3) . .
C29 C30 H30A 119.6 . .
C25 C30 H30A 119.6 . .
O14 C31 O15 123.4(4) . .
O14 C31 C28 119.8(4) . .
O15 C31 C28 116.8(4) . .
C31 O15 H15A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O12 1.979(2) 1_455
Zn1 O6 1.989(2) .
Zn1 O3 2.019(2) .
Zn1 N1 2.114(3) .
Zn1 N2 2.194(3) .
Zn2 O13 1.906(2) 2_756
Zn2 O1 1.908(3) 2_656
Zn2 O11 1.967(2) .
Zn2 O8 1.981(2) .
P1 O3 1.487(3) .
P1 O1 1.502(3) .
P1 O2 1.560(3) .
P1 C15 1.805(3) .
P2 O6 1.492(2) .
P2 O8 1.517(2) .
P2 O7 1.576(2) .
P2 C18 1.798(3) .
P3 O12 1.506(2) .
P3 O13 1.510(3) .
P3 O11 1.539(2) .
P3 C25 1.811(3) .
O1 Zn2 1.908(3) 2_656
O2 H2B 0.8200 .
O4 C11 1.270(5) .
O4 H4B 0.8200 .
O5 C11 1.241(5) .
O7 H7B 0.8200 .
O9 C24 1.273(6) .
O9 H9B 0.8200 .
O10 C24 1.260(6) .
O12 Zn1 1.979(2) 1_655
O13 Zn2 1.906(2) 2_756
O14 C31 1.251(5) .
N1 C5 1.340(5) .
N1 C1 1.343(5) .
N2 C6 1.328(5) .
N2 C10 1.335(5) .
C1 C2 1.382(6) .
C1 H1A 0.9300 .
C2 C3 1.370(6) .
C2 H2A 0.9300 .
C3 C4 1.371(6) .
C3 H3A 0.9300 .
C4 C5 1.395(5) .
C4 H4A 0.9300 .
C5 C6 1.487(5) .
C6 C7 1.386(6) .
C7 C8 1.378(7) .
C7 H7A 0.9300 .
C8 C9 1.351(8) .
C8 H8A 0.9300 .
C9 C10 1.380(6) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.478(5) .
C12 C13 1.381(5) .
C12 C17 1.398(6) .
C13 C14 1.379(5) .
C13 H13A 0.9300 .
C14 C15 1.382(5) .
C14 H14A 0.9300 .
C15 C16 1.403(5) .
C16 C17 1.377(5) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C23 1.394(5) .
C18 C19 1.395(5) .
C19 C20 1.380(5) .
C19 H19A 0.9300 .
C20 C21 1.376(6) .
C20 H20A 0.9300 .
C21 C22 1.393(6) .
C21 C24 1.477(5) .
C22 C23 1.383(5) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C25 C30 1.391(5) .
C25 C26 1.394(5) .
C26 C27 1.383(5) .
C26 H26A 0.9300 .
C27 C28 1.384(6) .
C27 H27A 0.9300 .
C28 C29 1.391(5) .
C28 C31 1.480(5) .
C29 C30 1.383(5) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 O15 1.279(5) .
O15 H15A 0.8200 .
