#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/50/1515078.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_1515078
loop_
_publ_author_name
'Liu, Demin'
'Wu, Haohan'
'Wang, Shunzhi'
'Xie, Zhigang'
'Li, Jing'
'Lin, Wenbin'
_publ_section_title
;
 A high connectivity metal--organic framework with exceptional hydrogen
 and methane uptake capacities
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3032
_journal_paper_doi               10.1039/c2sc20601c
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C34.71 H20 O8 Zn1.71'
_chemical_formula_weight         677.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            28
_cell_length_a                   36.3615(3)
_cell_length_b                   36.3615(3)
_cell_length_c                   34.7679(6)
_cell_measurement_temperature    296(2)
_cell_volume                     45968.7(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6873
_diffrn_reflns_theta_full        39.97
_diffrn_reflns_theta_max         39.97
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.996
_exptl_crystal_density_diffrn    0.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9624
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         6873
_refine_ls_number_restraints     506
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0590P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                5780
_reflns_number_total             6873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20601c.txt
_cod_data_source_block           i42d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      I-42d
_cod_database_code               1515078
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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
C107 C 0.06819(6) -0.11535(6) 0.45461(4) 0.0741(17) Uani 1 1 d GDU . .
C108 C 0.06828(6) -0.13221(6) 0.49049(5) 0.0911(19) Uani 1 1 d GU . .
H108 H 0.0629 -0.1186 0.5124 0.109 Uiso 1 1 calc R . .
C109 C 0.07647(7) -0.16943(6) 0.49361(5) 0.096(2) Uani 1 1 d GU . .
H109 H 0.0765 -0.1807 0.5176 0.115 Uiso 1 1 calc R . .
C110 C 0.08458(8) -0.18979(6) 0.46085(6) 0.092(2) Uani 1 1 d GU . .
C111 C 0.08449(7) -0.17293(5) 0.42497(5) 0.093(2) Uani 1 1 d GU . .
H111 H 0.0899 -0.1866 0.4031 0.112 Uiso 1 1 calc R . .
C112 C 0.07630(6) -0.13571(5) 0.42185(5) 0.0869(19) Uani 1 1 d GU . .
H112 H 0.0762 -0.1244 0.3978 0.104 Uiso 1 1 calc R . .
C105 C 0.06607(5) -0.01851(5) 0.41694(4) 0.0594(15) Uani 1 1 d GDU . .
C106 C 0.04264(6) -0.00115(6) 0.44279(4) 0.0530(16) Uani 1 1 d GU . .
H106 H 0.0369 0.0236 0.4396 0.064 Uiso 1 1 calc R . .
C101 C 0.02778(6) -0.02076(6) 0.47340(4) 0.0524(16) Uani 1 1 d GU . .
C102 C 0.03636(5) -0.05774(6) 0.47815(4) 0.0578(17) Uani 1 1 d GDU . .
H102 H 0.0264 -0.0709 0.4986 0.069 Uiso 1 1 calc R . .
C103 C 0.05979(5) -0.07510(6) 0.45231(4) 0.0636(16) Uani 1 1 d GDU . .
C104 C 0.07464(5) -0.05549(5) 0.42170(4) 0.0610(17) Uani 1 1 d GDU . .
H104 H 0.0903 -0.0671 0.4044 0.073 Uiso 1 1 calc R . .
C116 C 0.10440(5) 0.04361(4) 0.31988(4) 0.0734(17) Uani 1 1 d GDU . .
C117 C 0.10195(6) 0.06022(5) 0.35579(4) 0.0756(18) Uani 1 1 d GDU . .
H117 H 0.1077 0.0850 0.3586 0.091 Uiso 1 1 calc R . .
C118 C 0.09092(6) 0.03981(5) 0.38755(4) 0.0723(18) Uani 1 1 d GDU . .
H118 H 0.0893 0.0509 0.4116 0.087 Uiso 1 1 calc R . .
C113 C 0.08234(5) 0.00277(5) 0.38341(4) 0.0667(16) Uani 1 1 d GDU . .
C114 C 0.08479(4) -0.01386(5) 0.34750(4) 0.0706(18) Uani 1 1 d GDU . .
H114 H 0.0790 -0.0386 0.3447 0.085 Uiso 1 1 calc R . .
C115 C 0.09581(4) 0.00656(4) 0.31574(4) 0.0729(18) Uani 1 1 d GDU . .
H115 H 0.0974 -0.0046 0.2917 0.088 Uiso 1 1 calc R . .
C9 C 0.18831(4) 0.07330(4) 0.00101(4) 0.0565(15) Uani 1 1 d GDU . .
C14 C 0.19118(4) 0.10847(4) 0.01638(4) 0.0612(17) Uani 1 1 d GU . .
H14 H 0.1963 0.1283 0.0004 0.073 Uiso 1 1 calc R . .
C13 C 0.18643(4) 0.11394(4) 0.05564(4) 0.0668(17) Uani 1 1 d GDU . .
H13 H 0.1884 0.1375 0.0659 0.080 Uiso 1 1 calc R . .
C12 C 0.17882(4) 0.08424(4) 0.07952(4) 0.0629(16) Uani 1 1 d GDU . .
C11 C 0.17595(4) 0.04908(4) 0.06414(4) 0.0672(17) Uani 1 1 d GDU . .
H11 H 0.1709 0.0292 0.0801 0.081 Uiso 1 1 calc R . .
C10 C 0.18070(4) 0.04360(4) 0.02489(4) 0.0646(17) Uani 1 1 d GU . .
H10 H 0.1788 0.0201 0.0146 0.078 Uiso 1 1 calc R . .
C2 C 0.22458(5) 0.08605(5) -0.10099(4) 0.0319(13) Uani 1 1 d GDU . .
C3 C 0.21824(4) 0.09137(5) -0.06196(4) 0.0362(14) Uani 1 1 d GDU . .
H3 H 0.2297 0.1106 -0.0491 0.043 Uiso 1 1 calc R . .
C4 C 0.19478(4) 0.06787(5) -0.04215(4) 0.0463(14) Uani 1 1 d GDU . .
C5 C 0.17766(5) 0.03905(5) -0.06138(4) 0.0467(15) Uani 1 1 d GDU . .
H5 H 0.1620 0.0233 -0.0481 0.056 Uiso 1 1 calc R . .
C6 C 0.18399(6) 0.03374(6) -0.10041(4) 0.0410(14) Uani 1 1 d GU . .
C7 C 0.20746(6) 0.05724(6) -0.12022(4) 0.0350(14) Uani 1 1 d GDU . .
H7 H 0.2117 0.0537 -0.1463 0.042 Uiso 1 1 calc R . .
C4A C 0.27279(6) 0.19031(5) -0.05558(5) 0.0460(14) Uani 1 1 d GDU . .
C5A C 0.31039(6) 0.18592(6) -0.05000(5) 0.0482(16) Uani 1 1 d GDU . .
H5A H 0.3231 0.2019 -0.0338 0.058 Uiso 1 1 calc R . .
C6A C 0.32905(5) 0.15768(7) -0.06858(5) 0.0431(16) Uani 1 1 d GU . .
C7A C 0.31011(5) 0.13382(6) -0.09273(5) 0.0401(15) Uani 1 1 d GDU . .
H7A H 0.3226 0.1149 -0.1052 0.048 Uiso 1 1 calc R . .
C2A C 0.27251(5) 0.13821(5) -0.09831(4) 0.0343(13) Uani 1 1 d GDU . .
C3A C 0.25385(5) 0.16646(5) -0.07974(4) 0.0378(15) Uani 1 1 d GDU . .
H3A H 0.2287 0.1694 -0.0835 0.045 Uiso 1 1 calc R . .
Zn1 Zn 0.13903(2) 0.05767(2) 0.19671(2) 0.0422(3) Uani 1 1 d . . .
Zn2 Zn 0.13728(2) 0.13152(2) 0.24951(2) 0.0538(3) Uani 1 1 d . . .
Zn3 Zn 0.20476(3) 0.12318(3) 0.18793(3) 0.0624(3) Uani 1 1 d . . .
C1 C 0.2500 0.1123(2) -0.1250 0.0324(16) Uani 1 2 d SDU . .
C8 C 0.1673(2) 0.00237(18) -0.12190(19) 0.0412(17) Uani 1 1 d U . .
C15 C 0.1766(2) 0.0906(3) 0.1229(2) 0.0653(16) Uani 1 1 d DU . .
C100 C 0.0000 0.0000 0.5000 0.053(3) Uani 1 4 d SU . .
C119 C 0.1144(2) 0.0657(3) 0.2835(3) 0.0756(17) Uani 1 1 d DU . .
C200 C 0.1512(3) -0.0520(2) 0.19002(18) 0.111(2) Uani 1 1 d DU . .
C201 C 0.1239(3) -0.0703(2) 0.1801(3) 0.118(2) Uani 1 1 d DU . .
H201 H 0.1021 -0.0580 0.1747 0.142 Uiso 1 1 calc R . .
C203 C 0.1538(3) -0.1292(2) 0.1855(3) 0.108(2) Uani 1 1 d U . .
C204 C 0.1847(3) -0.1074(2) 0.1933(3) 0.114(2) Uani 1 1 d U . .
H204 H 0.2076 -0.1182 0.1969 0.137 Uiso 1 1 calc R . .
C205 C 0.1807(3) -0.0702(2) 0.1956(3) 0.117(2) Uani 1 1 d DU . .
H205 H 0.2016 -0.0567 0.2018 0.141 Uiso 1 1 calc R . .
C206 C 0.1473(3) -0.0111(3) 0.1936(3) 0.113(2) Uani 1 1 d DU . .
C300 C 0.0584(2) 0.1369(2) 0.1607(2) 0.0610(16) Uani 1 1 d DU . .
C301 C 0.04803(19) 0.1725(2) 0.1660(2) 0.0629(17) Uani 1 1 d DU . .
H301 H 0.0615 0.1872 0.1827 0.075 Uiso 1 1 calc R . .
C302 C 0.01757(19) 0.1874(2) 0.1470(2) 0.063(2) Uani 1 1 d DU . .
H302 H 0.0109 0.2117 0.1518 0.075 Uiso 1 1 calc R . .
C303 C 0.0104(2) 0.1319(2) 0.1144(2) 0.068(2) Uani 1 1 d DU . .
H303 H -0.0010 0.1181 0.0952 0.082 Uiso 1 1 calc R . .
C304 C 0.0392(2) 0.1167(2) 0.1345(2) 0.0652(18) Uani 1 1 d DU . .
H304 H 0.0457 0.0923 0.1301 0.078 Uiso 1 1 calc R . .
C305 C 0.0887(2) 0.1208(2) 0.1813(2) 0.0620(16) Uani 1 1 d DU . .
C500 C 0.2445(2) 0.2355(2) 0.2354(2) 0.078(2) Uani 1 1 d DU . .
H500 H 0.2513 0.2274 0.2110 0.093 Uiso 1 1 calc R . .
C501 C 0.2172(2) 0.2168(2) 0.2552(2) 0.0729(18) Uani 1 1 d DU . .
C502 C 0.1985(2) 0.1843(2) 0.2396(3) 0.0726(17) Uani 1 1 d DU . .
C9A C 0.2531(2) 0.22244(19) -0.0380(2) 0.0593(16) Uani 1 1 d DU . .
C10A C 0.22639(19) 0.2404(2) -0.0573(2) 0.0676(18) Uani 1 1 d DU . .
H10A H 0.2196 0.2324 -0.0816 0.081 Uiso 1 1 calc R . .
C11A C 0.2088(2) 0.2708(2) -0.0412(2) 0.069(2) Uani 1 1 d DU . .
H11A H 0.1910 0.2830 -0.0554 0.083 Uiso 1 1 calc R . .
C14A C 0.26176(19) 0.2346(2) -0.0004(2) 0.0690(19) Uani 1 1 d DU . .
H14A H 0.2793 0.2222 0.0140 0.083 Uiso 1 1 calc R . .
O1 O 0.1006(2) 0.16870(17) 0.2777(2) 0.142(3) Uani 1 1 d . . .
H1 H 0.0890 0.1577 0.2943 0.212 Uiso 1 1 calc R . .
O119 O 0.11308(14) 0.05060(13) 0.25295(14) 0.0757(15) Uani 1 1 d DU . .
O120 O 0.12559(15) 0.09704(14) 0.29092(13) 0.0785(15) Uani 1 1 d DU . .
O123 O 0.17284(11) 0.09426(10) 0.22105(11) 0.0460(12) Uani 1 1 d . . .
O206 O 0.11918(19) 0.00506(13) 0.18258(17) 0.1123(19) Uani 1 1 d DU . .
O207 O 0.17397(19) 0.00652(15) 0.20782(18) 0.1170(19) Uani 1 1 d DU . .
O305 O 0.09596(12) 0.08715(13) 0.17634(12) 0.0611(13) Uani 1 1 d DU . .
O306 O 0.10736(12) 0.14064(12) 0.20336(13) 0.0650(14) Uani 1 1 d DU . .
O502 O 0.20806(13) 0.17329(12) 0.20650(14) 0.0703(14) Uani 1 1 d DU . .
O503 O 0.17474(14) 0.16944(13) 0.25997(14) 0.0733(15) Uani 1 1 d DU . .
O15A O 0.16587(14) 0.06287(13) 0.14180(12) 0.0698(14) Uani 1 1 d DU . .
O15B O 0.18532(13) 0.12021(13) 0.13561(12) 0.0649(14) Uani 1 1 d DU . .
C202 C 0.1246(3) -0.1111(2) 0.1767(3) 0.116(2) Uani 1 1 d U . .
H202 H 0.1039 -0.1236 0.1681 0.139 Uiso 1 1 calc R . .
O889 O 0.25457(14) 0.10582(17) 0.18506(18) 0.1063(19) Uani 1 1 d U A .
C888 C 0.2705(3) 0.0939(3) 0.2144(3) 0.108(2) Uani 1 1 d DU . .
O890 O 0.2530(3) 0.0845(4) 0.2431(3) 0.118(3) Uani 0.662(14) 1 d PDU A 1
H890 H 0.2316 0.0915 0.2411 0.176 Uiso 0.662(14) 1 calc PR A 1
O891 O 0.2598(6) 0.1113(7) 0.2424(5) 0.118(3) Uani 0.338(14) 1 d PDU A 2
H891 H 0.2373 0.1130 0.2418 0.176 Uiso 0.338(14) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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'
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
C108 C107 C112 120.0 . .
C108 C107 C103 118.7 . .
C112 C107 C103 121.3 . .
C109 C108 C107 120.0 . .
C108 C109 C110 120.0 . .
C109 C110 C111 120.0 . .
C109 C110 C888 119.8(4) . 16_444
C111 C110 C888 120.2(4) . 16_444
C112 C111 C110 120.0 . .
C111 C112 C107 120.0 . .
C104 C105 C106 120.0 . .
C104 C105 C113 119.8 . .
C106 C105 C113 120.2 . .
C101 C106 C105 120.0 . .
C106 C101 C102 120.0 . .
C106 C101 C100 117.14(8) . .
C102 C101 C100 122.78(8) . .
C103 C102 C101 120.0 . .
C102 C103 C104 120.0 . .
C102 C103 C107 122.3 . .
C104 C103 C107 117.6 . .
C105 C104 C103 120.0 . .
C117 C116 C115 120.0 . .
C117 C116 C119 121.8(4) . .
C115 C116 C119 118.2(4) . .
C118 C117 C116 120.0 . .
C117 C118 C113 120.0 . .
C114 C113 C118 120.0 . .
C114 C113 C105 119.5 . .
C118 C113 C105 120.1 . .
C115 C114 C113 120.0 . .
C114 C115 C116 120.0 . .
C14 C9 C10 120.0 . .
C14 C9 C4 118.9 . .
C10 C9 C4 121.0 . .
C9 C14 C13 120.0 . .
C12 C13 C14 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 C15 120.9(4) . .
C13 C12 C15 118.9(4) . .
C12 C11 C10 120.0 . .
C9 C10 C11 120.0 . .
C3 C2 C7 120.0 . .
C3 C2 C1 122.19(16) . .
C7 C2 C1 117.78(15) . .
C2 C3 C4 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 C9 120.0 . .
C3 C4 C9 120.0 . .
C4 C5 C6 120.0 . .
C7 C6 C5 120.0 . .
C7 C6 C8 118.1(3) . .
C5 C6 C8 121.8(3) . .
C2 C7 C6 120.0 . .
C3A C4A C5A 120.0 . .
C3A C4A C9A 119.7(3) . .
C5A C4A C9A 120.1(3) . .
C6A C5A C4A 120.0 . .
C7A C6A C5A 120.0 . .
C7A C6A C203 119.3(4) . 8_554
C5A C6A C203 120.6(4) . 8_554
C6A C7A C2A 120.0 . .
C3A C2A C7A 120.0 . .
C3A C2A C1 117.92(16) . .
C7A C2A C1 122.08(16) . .
C4A C3A C2A 120.0 . .
O123 Zn1 O305 105.73(18) . .
O123 Zn1 O206 156.2(2) . .
O305 Zn1 O206 97.7(2) . .
O123 Zn1 O15A 92.19(17) . .
O305 Zn1 O15A 89.66(19) . .
O206 Zn1 O15A 91.6(2) . .
O123 Zn1 O119 88.00(17) . .
O305 Zn1 O119 92.36(19) . .
O206 Zn1 O119 87.3(2) . .
O15A Zn1 O119 177.8(2) . .
O123 Zn1 O207 97.4(2) . .
O305 Zn1 O207 156.9(2) . .
O206 Zn1 O207 59.3(2) . .
O15A Zn1 O207 88.2(2) . .
O119 Zn1 O207 89.6(2) . .
O120 Zn2 O306 126.0(2) . .
O120 Zn2 O503 117.6(2) . .
O306 Zn2 O503 114.5(2) . .
O120 Zn2 O123 93.81(18) . .
O306 Zn2 O123 93.68(17) . .
O503 Zn2 O123 96.42(18) . .
O120 Zn2 O1 86.1(2) . .
O306 Zn2 O1 85.5(3) . .
O503 Zn2 O1 84.5(3) . .
O123 Zn2 O1 179.0(3) . .
O889 Zn3 O502 105.6(2) . .
O889 Zn3 O123 114.6(2) . .
O502 Zn3 O123 110.39(19) . .
O889 Zn3 O15B 105.9(2) . .
O502 Zn3 O15B 112.6(2) . .
O123 Zn3 O15B 107.78(19) . .
C2A C1 C2A 105.4(5) 5_554 .
C2A C1 C2 112.1 5_554 .
C2A C1 C2 111.16(8) . .
C2A C1 C2 111.16(9) 5_554 5_554
C2A C1 C2 112.08(6) . 5_554
C2 C1 C2 105.1(4) . 5_554
C302 C8 C303 116.3(6) 3 3
C302 C8 C6 120.9(6) 3 .
C303 C8 C6 122.4(6) 3 .
O15B C15 O15A 127.1(8) . .
O15B C15 C12 118.7(7) . .
O15A C15 C12 114.2(7) . .
C101 C100 C101 110.47(7) 4_556 .
C101 C100 C101 110.47(8) 4_556 2
C101 C100 C101 107.48(15) . 2
C101 C100 C101 107.48(16) 4_556 3_556
C101 C100 C101 110.47(8) . 3_556
C101 C100 C101 110.47(9) 2 3_556
O119 C119 O120 128.4(8) . .
O119 C119 C116 118.7(8) . .
O120 C119 C116 112.7(7) . .
C201 C200 C205 115.8(10) . .
C201 C200 C206 118.5(11) . .
C205 C200 C206 125.7(11) . .
C200 C201 C202 122.7(10) . .
C202 C203 C204 114.6(9) . .
C202 C203 C6A 124.2(8) . 16_444
C204 C203 C6A 120.4(8) . 16_444
C205 C204 C203 119.3(9) . .
C200 C205 C204 126.6(10) . .
O206 C206 O207 120.9(9) . .
O206 C206 C200 121.7(10) . .
O207 C206 C200 117.4(10) . .
C301 C300 C304 117.5(7) . .
C301 C300 C305 122.0(7) . .
C304 C300 C305 120.5(7) . .
C300 C301 C302 121.6(7) . .
C8 C302 C301 121.3(7) 4 .
C304 C303 C8 122.0(7) . 4
C303 C304 C300 120.9(7) . .
O305 C305 O306 122.0(8) . .
O305 C305 C300 119.0(8) . .
O306 C305 C300 119.1(8) . .
C14A C500 C501 122.1(7) 14_454 .
C11A C501 C500 116.9(7) 14_454 .
C11A C501 C502 120.2(8) 14_454 .
C500 C501 C502 122.9(8) . .
O503 C502 O502 125.0(8) . .
O503 C502 C501 117.4(8) . .
O502 C502 C501 117.6(8) . .
C10A C9A C14A 117.8(7) . .
C10A C9A C4A 121.2(6) . .
C14A C9A C4A 121.0(6) . .
C9A C10A C11A 121.0(7) . .
C501 C11A C10A 121.9(7) 14_454 .
C500 C14A C9A 120.3(7) 14_454 .
C119 O119 Zn1 136.2(6) . .
C119 O120 Zn2 120.5(5) . .
Zn3 O123 Zn1 118.45(19) . .
Zn3 O123 Zn2 107.18(18) . .
Zn1 O123 Zn2 104.36(18) . .
C206 O206 Zn1 94.4(6) . .
C206 O207 Zn1 85.4(6) . .
C305 O305 Zn1 128.7(5) . .
C305 O306 Zn2 134.6(5) . .
C502 O502 Zn3 125.6(5) . .
C502 O503 Zn2 132.8(5) . .
C15 O15A Zn1 132.1(5) . .
C15 O15B Zn3 119.0(5) . .
C203 C202 C201 120.4(9) . .
C888 O889 Zn3 120.5(6) . .
O889 C888 O890 121.2(10) . .
O889 C888 O891 108.8(15) . .
O890 C888 O891 48.3(11) . .
O889 C888 C110 117.3(8) . 8_554
O890 C888 C110 120.4(10) . 8_554
O891 C888 C110 119.4(13) . 8_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C107 C108 1.3900 .
C107 C112 1.3900 .
C107 C103 1.4974 .
C108 C109 1.3900 .
C109 C110 1.3900 .
C110 C111 1.3900 .
C110 C888 1.489(10) 16_444
C111 C112 1.3900 .
C105 C104 1.3900 .
C105 C106 1.3901 .
C105 C113 1.5192 .
C106 C101 1.3900 .
C101 C102 1.3901 .
C101 C100 1.5639(18) .
C102 C103 1.3897 .
C103 C104 1.3903 .
C116 C117 1.3900 .
C116 C115 1.3902 .
C116 C119 1.542(8) .
C117 C118 1.3898 .
C118 C113 1.3900 .
C113 C114 1.3900 .
C114 C115 1.3899 .
C9 C14 1.3897 .
C9 C10 1.3899 .
C9 C4 1.5317 .
C14 C13 1.3900 .
C13 C12 1.3900 .
C12 C11 1.3898 .
C12 C15 1.529(8) .
C11 C10 1.3900 .
C2 C3 1.3899 .
C2 C7 1.3900 .
C2 C1 1.569(5) .
C3 C4 1.3902 .
C4 C5 1.3899 .
C5 C6 1.3901 .
C6 C7 1.3900 .
C6 C8 1.492(7) .
C4A C3A 1.3900 .
C4A C5A 1.3900 .
C4A C9A 1.499(7) .
C5A C6A 1.3900 .
C6A C7A 1.3898 .
C6A C203 1.530(9) 8_554
C7A C2A 1.3902 .
C2A C3A 1.3900 .
C2A C1 1.556(5) .
Zn1 O123 1.999(4) .
Zn1 O305 2.026(4) .
Zn1 O206 2.103(5) .
Zn1 O15A 2.152(4) .
Zn1 O119 2.186(5) .
Zn1 O207 2.285(6) .
Zn2 O120 1.956(5) .
Zn2 O306 1.967(4) .
Zn2 O503 1.972(5) .
Zn2 O123 2.118(4) .
Zn2 O1 2.137(5) .
Zn3 O889 1.920(5) .
Zn3 O502 1.937(4) .
Zn3 O123 1.944(4) .
Zn3 O15B 1.955(4) .
C1 C2A 1.556(5) 5_554
C1 C2 1.569(5) 5_554
C8 C302 1.350(8) 3
C8 C303 1.393(8) 3
C15 O15B 1.207(8) .
C15 O15A 1.263(8) .
C100 C101 1.5639(19) 4_556
C100 C101 1.5639(17) 2
C100 C101 1.5639(19) 3_556
C119 O119 1.195(8) .
C119 O120 1.238(8) .
C200 C201 1.246(11) .
C200 C205 1.274(11) .
C200 C206 1.498(11) .
C201 C202 1.490(10) .
C203 C202 1.286(11) .
C203 C204 1.401(11) .
C203 C6A 1.530(9) 16_444
C204 C205 1.364(10) .
C206 O206 1.238(9) .
C206 O207 1.265(9) .
C300 C301 1.360(8) .
C300 C304 1.362(8) .
C300 C305 1.440(9) .
C301 C302 1.400(8) .
C302 C8 1.350(8) 4
C303 C304 1.376(8) .
C303 C8 1.393(8) 4
C305 O305 1.263(8) .
C305 O306 1.252(8) .
C500 C14A 1.358(8) 14_454
C500 C501 1.389(9) .
C501 C11A 1.365(9) 14_454
C501 C502 1.467(10) .
C502 O503 1.241(8) .
C502 O502 1.266(8) .
C9A C10A 1.350(8) .
C9A C14A 1.415(8) .
C10A C11A 1.394(8) .
C11A C501 1.365(9) 14_454
C14A C500 1.358(8) 14_454
O889 C888 1.251(10) .
C888 O890 1.232(8) .
C888 O891 1.225(9) .
C888 C110 1.489(10) 8_554
