#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:05:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179556 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/25/4502507.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_4502507
loop_
_publ_author_name
'Yue, Qi'
'Sun, Qian'
'Cheng, Ai-Ling'
'Gao, En-Qing'
_publ_section_title
;
 Metal−Organic Framework Based on [Zn4O(COO)6] Clusters: Rare 3D
 Kagomé Topology and Luminescence
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              44
_journal_paper_doi               10.1021/cg901312t
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C1548 H2396 O756 S234 Zn98'
_chemical_formula_weight         47010.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   33.3586(18)
_cell_length_b                   33.3586(18)
_cell_length_c                   67.839(5)
_cell_measurement_reflns_used    24244
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      22.4585
_cell_measurement_theta_min      3.0026
_cell_volume                     65377(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.1746
_diffrn_reflns_av_sigmaI/netI    0.1741
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            134839
_diffrn_reflns_theta_full        22.44
_diffrn_reflns_theta_max         22.44
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.8047
_exptl_absorpt_correction_T_min  0.7269
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             24416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1200
_refine_ls_number_reflns         27032
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1966
_refine_ls_R_factor_gt           0.1195
_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)+(0.1872P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3079
_refine_ls_wR_factor_ref         0.3652
_reflns_number_gt                13290
_reflns_number_total             27032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901312t_si_002.cif
_cod_data_source_block           sq1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'Constr' changed
to 'constr' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               4502507
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.28573(4) 0.17564(5) 0.562767(16) 0.0650(4) Uani 1 1 d .
Zn2 Zn 0.33085(4) 0.16368(5) 0.522590(17) 0.0658(4) Uani 1 1 d .
Zn3 Zn 0.39230(4) 0.23019(5) 0.556875(17) 0.0698(4) Uani 1 1 d .
Zn4 Zn 0.32854(5) 0.25785(5) 0.532107(18) 0.0716(4) Uani 1 1 d .
Zn5 Zn 0.28680(4) 0.16971(5) 0.272561(16) 0.0712(4) Uani 1 1 d .
Zn6 Zn 0.33107(5) 0.15824(6) 0.312641(18) 0.0838(5) Uani 1 1 d .
Zn7 Zn 0.39506(5) 0.22513(7) 0.27878(2) 0.1054(6) Uani 1 1 d .
Zn8 Zn 0.33176(5) 0.25281(6) 0.303515(19) 0.0896(5) Uani 1 1 d .
C1 C 0.3254(4) 0.2165(5) 0.49025(18) 0.075(3) Uani 1 1 d .
C2 C 0.3290(5) 0.2127(5) 0.34447(18) 0.085(4) Uani 1 1 d .
C3 C 0.3268(3) 0.2235(3) 0.46858(7) 0.094(4) Uani 1 1 d G
C4 C 0.3324(3) 0.2654(3) 0.46186(10) 0.111(5) Uani 1 1 d G
H4A H 0.3367 0.2883 0.4708 0.133 Uiso 1 1 calc R
C5 C 0.3317(4) 0.2731(3) 0.44175(11) 0.143(8) Uani 1 1 d G
H5A H 0.3355 0.3011 0.4373 0.172 Uiso 1 1 calc R
C6 C 0.3253(4) 0.2388(3) 0.42836(7) 0.112(5) Uani 1 1 d G
C14 C 0.3197(3) 0.1969(3) 0.43508(10) 0.102(5) Uani 1 1 d G
C15 C 0.3204(3) 0.1893(3) 0.45519(11) 0.083(4) Uani 1 1 d G
H15A H 0.3167 0.1613 0.4597 0.099 Uiso 1 1 calc R
C7 C 0.3291(4) 0.2399(4) 0.40616(8) 0.138(7) Uani 1 1 d G
C8 C 0.3361(4) 0.2742(3) 0.39269(13) 0.143(7) Uani 1 1 d G
H8A H 0.3407 0.3025 0.3971 0.172 Uiso 1 1 calc R
C9 C 0.3364(4) 0.2661(3) 0.37260(11) 0.106(5) Uani 1 1 d G
H9A H 0.3411 0.2891 0.3636 0.127 Uiso 1 1 calc R
C10 C 0.3296(3) 0.2237(4) 0.36598(8) 0.090(4) Uani 1 1 d G
C11 C 0.3225(3) 0.1894(3) 0.37945(12) 0.096(4) Uani 1 1 d G
H11A H 0.3179 0.1610 0.3750 0.115 Uiso 1 1 calc R
C12 C 0.3223(3) 0.1975(3) 0.39954(11) 0.130(7) Uani 1 1 d G
C13 C 0.3156(7) 0.1623(6) 0.41797(13) 0.137(7) Uani 1 1 d .
H13A H 0.2857 0.1342 0.4178 0.165 Uiso 1 1 calc R
H13B H 0.3401 0.1547 0.4185 0.165 Uiso 1 1 calc R
C16 C 0.3508(4) 0.1980(5) 0.59588(15) 0.075(3) Uani 1 1 d .
C17 C 0.3478(5) 0.1530(5) 0.73982(18) 0.096(4) Uani 1 1 d .
C18 C 0.3574(4) 0.1942(5) 0.61714(16) 0.087(4) Uani 1 1 d .
C19 C 0.4054(6) 0.2105(8) 0.6242(2) 0.184(10) Uani 1 1 d U
H19A H 0.4302 0.2259 0.6156 0.221 Uiso 1 1 calc R
C20 C 0.4135(4) 0.2029(7) 0.64380(19) 0.143(7) Uani 1 1 d U
H20A H 0.4424 0.2077 0.6476 0.171 Uiso 1 1 calc R
C21 C 0.3784(5) 0.1883(6) 0.65709(16) 0.116(5) Uani 1 1 d .
C22 C 0.3762(5) 0.1823(7) 0.67839(16) 0.124(6) Uani 1 1 d .
C23 C 0.4144(5) 0.1904(9) 0.6906(2) 0.209(13) Uani 1 1 d .
H23A H 0.4435 0.1982 0.6858 0.251 Uiso 1 1 calc R
C24 C 0.4028(6) 0.1852(8) 0.71136(19) 0.182(11) Uani 1 1 d .
H24A H 0.4263 0.1980 0.7207 0.218 Uiso 1 1 calc R
C25 C 0.3560(5) 0.1605(6) 0.71748(17) 0.106(5) Uani 1 1 d .
C26 C 0.3213(5) 0.1506(6) 0.70474(15) 0.118(6) Uani 1 1 d .
H26A H 0.2911 0.1378 0.7094 0.141 Uiso 1 1 calc R
C27 C 0.3306(4) 0.1596(5) 0.68442(16) 0.093(4) Uani 1 1 d .
C28 C 0.2987(4) 0.1550(5) 0.66713(13) 0.101(5) Uani 1 1 d .
H28A H 0.2748 0.1230 0.6651 0.121 Uiso 1 1 calc R
H28B H 0.2843 0.1737 0.6692 0.121 Uiso 1 1 calc R
C29 C 0.3322(4) 0.1730(5) 0.64998(15) 0.084(4) Uani 1 1 d .
C30 C 0.3217(4) 0.1752(4) 0.63054(15) 0.082(3) Uani 1 1 d .
H30A H 0.2913 0.1642 0.6266 0.098 Uiso 1 1 calc R
C31 C 0.4231(5) 0.1771(5) 0.53110(19) 0.084(4) Uani 1 1 d .
C32 C 0.6808(7) 0.1135(8) 0.5380(3) 0.141(7) Uani 1 1 d .
C33 C 0.4585(4) 0.1620(4) 0.52910(19) 0.080(3) Uani 1 1 d .
C34 C 0.4618(5) 0.1405(5) 0.5103(2) 0.114(5) Uani 1 1 d .
H34A H 0.4406 0.1345 0.5002 0.137 Uiso 1 1 calc R
C35 C 0.4943(5) 0.1301(6) 0.5081(2) 0.134(7) Uani 1 1 d .
H35A H 0.4980 0.1190 0.4961 0.161 Uiso 1 1 calc R
C36 C 0.5235(4) 0.1357(7) 0.5237(2) 0.138(7) Uani 1 1 d .
C37 C 0.5641(6) 0.1268(8) 0.5238(3) 0.169(8) Uani 1 1 d .
C38 C 0.5789(5) 0.1060(7) 0.5091(3) 0.152(8) Uani 1 1 d U
H38A H 0.5657 0.0969 0.4966 0.182 Uiso 1 1 calc R
C39 C 0.6138(6) 0.1016(6) 0.5156(2) 0.131(6) Uani 1 1 d .
H39A H 0.6230 0.0849 0.5077 0.157 Uiso 1 1 calc R
C40 C 0.6395(4) 0.1205(7) 0.5340(3) 0.145(7) Uani 1 1 d U
C41 C 0.6234(6) 0.1402(9) 0.5476(3) 0.202(12) Uani 1 1 d .
H41A H 0.6397 0.1524 0.5592 0.243 Uiso 1 1 calc R
C42 C 0.5855(5) 0.1420(7) 0.5442(2) 0.145(7) Uani 1 1 d .
C43 C 0.5610(6) 0.1659(9) 0.5565(3) 0.193(11) Uani 1 1 d .
H43A H 0.5487 0.1503 0.5690 0.231 Uiso 1 1 calc R
H43B H 0.5824 0.1984 0.5590 0.231 Uiso 1 1 calc R
C44 C 0.5207(7) 0.1588(9) 0.5418(3) 0.198(12) Uani 1 1 d .
C45 C 0.4891(5) 0.1695(7) 0.5444(2) 0.144(7) Uani 1 1 d .
H45A H 0.4867 0.1820 0.5563 0.173 Uiso 1 1 calc R
C46 C 0.2560(4) 0.0858(4) 0.5421(2) 0.078(3) Uani 1 1 d .
C47 C -0.0275(5) -0.2248(4) 0.5481(2) 0.104(5) Uani 1 1 d .
C48 C 0.2152(5) 0.0345(5) 0.5416(2) 0.093(4) Uani 1 1 d .
C49 C 0.2127(5) 0.0081(5) 0.5240(2) 0.089(4) Uani 1 1 d .
H49A H 0.2350 0.0223 0.5143 0.107 Uiso 1 1 calc R
C50 C 0.1789(4) -0.0364(4) 0.52148(19) 0.089(4) Uani 1 1 d .
H50A H 0.1786 -0.0537 0.5107 0.107 Uiso 1 1 calc R
C51 C 0.1436(4) -0.0555(4) 0.53613(19) 0.072(3) Uani 1 1 d .
C52 C 0.1030(4) -0.1008(5) 0.53650(19) 0.085(4) Uani 1 1 d .
C53 C 0.0842(6) -0.1392(6) 0.5234(2) 0.121(5) Uani 1 1 d .
H53A H 0.1008 -0.1375 0.5121 0.145 Uiso 1 1 calc R
C54 C 0.0424(5) -0.1786(6) 0.5268(2) 0.132(7) Uani 1 1 d .
H54A H 0.0307 -0.2028 0.5177 0.158 Uiso 1 1 calc R
C55 C 0.0174(5) -0.1821(4) 0.54413(18) 0.095(4) Uani 1 1 d .
C56 C 0.0371(4) -0.1463(5) 0.5583(2) 0.100(5) Uani 1 1 d .
H56A H 0.0228 -0.1497 0.5704 0.120 Uiso 1 1 calc R
C57 C 0.0777(5) -0.1065(4) 0.55403(17) 0.091(4) Uani 1 1 d .
C58 C 0.1067(5) -0.0613(5) 0.56760(19) 0.125(6) Uani 1 1 d .
H58A H 0.0891 -0.0462 0.5708 0.150 Uiso 1 1 calc R
H58B H 0.1177 -0.0683 0.5796 0.150 Uiso 1 1 calc R
C59 C 0.1451(5) -0.0337(6) 0.5534(2) 0.101(4) Uani 1 1 d .
C60 C 0.1819(5) 0.0121(6) 0.55652(19) 0.097(4) Uani 1 1 d .
H60A H 0.1841 0.0272 0.5683 0.116 Uiso 1 1 calc R
C61 C 0.4127(8) 0.1518(7) 0.3019(3) 0.191(8) Uani 1 1 d D
C62 C 0.6836(7) 0.1201(13) 0.2945(3) 0.235(16) Uani 1 1 d DU
C63 C 0.4507(5) 0.1452(5) 0.30163(19) 0.188(10) Uani 1 1 d GD
C64 C 0.4403(4) 0.1095(6) 0.3149(2) 0.196(11) Uani 1 1 d GD
H64A H 0.4134 0.0974 0.3224 0.235 Uiso 1 1 calc R
C65 C 0.4700(5) 0.0918(6) 0.3168(2) 0.298(14) Uani 1 1 d GD
H65A H 0.4631 0.0679 0.3257 0.357 Uiso 1 1 calc R
C66 C 0.5102(5) 0.1099(7) 0.3056(3) 0.191(8) Uani 1 1 d GD
C74 C 0.5206(4) 0.1456(7) 0.2923(2) 0.256(17) Uani 1 1 d GDU
C75 C 0.4909(5) 0.1633(5) 0.2904(2) 0.205(11) Uani 1 1 d GDU
H75A H 0.4978 0.1872 0.2815 0.246 Uiso 1 1 calc R
C67 C 0.5491(4) 0.1025(8) 0.3021(3) 0.30(2) Uani 1 1 d G
C68 C 0.5627(5) 0.0768(7) 0.3136(3) 0.255(16) Uani 1 1 d G
H68A H 0.5426 0.0562 0.3229 0.306 Uiso 1 1 calc R
C69 C 0.6064(5) 0.0820(7) 0.3111(3) 0.298(14) Uani 1 1 d GU
H69A H 0.6155 0.0648 0.3188 0.357 Uiso 1 1 calc R
C70 C 0.6365(4) 0.1127(7) 0.2971(2) 0.207(11) Uani 1 1 d GDU
C71 C 0.6229(5) 0.1384(6) 0.2856(2) 0.210(12) Uani 1 1 d GU
H71A H 0.6431 0.1590 0.2762 0.252 Uiso 1 1 calc R
C72 C 0.5793(6) 0.1332(7) 0.2881(3) 0.250(14) Uani 1 1 d GU
C73 C 0.5655(9) 0.1628(13) 0.2776(4) 0.30(2) Uani 1 1 d .
H73A H 0.5571 0.1539 0.2639 0.364 Uiso 1 1 calc R
H73B H 0.5879 0.1956 0.2786 0.364 Uiso 1 1 calc R
C76 C 0.2470(5) 0.0794(5) 0.29458(19) 0.093(4) Uani 1 1 d .
C77 C -0.0284(6) -0.2304(7) 0.28892(18) 0.143(8) Uani 1 1 d .
C78 C 0.2082(5) 0.0333(5) 0.29689(19) 0.099(4) Uani 1 1 d .
C79 C 0.1941(5) 0.0151(5) 0.31642(18) 0.097(4) Uani 1 1 d .
H79A H 0.2102 0.0332 0.3272 0.116 Uiso 1 1 calc R
C80 C 0.1576(5) -0.0283(5) 0.31947(16) 0.086(4) Uani 1 1 d .
H80A H 0.1506 -0.0402 0.3322 0.104 Uiso 1 1 calc R
C81 C 0.1295(4) -0.0564(4) 0.30304(13) 0.070(3) Uani 1 1 d .
C82 C 0.0893(4) -0.1000(4) 0.30246(15) 0.067(3) Uani 1 1 d .
C83 C 0.0617(4) -0.1301(4) 0.31759(15) 0.072(3) Uani 1 1 d .
H83A H 0.0679 -0.1214 0.3308 0.086 Uiso 1 1 calc R
C84 C 0.0273(4) -0.1703(5) 0.31268(15) 0.082(4) Uani 1 1 d .
H84A H 0.0103 -0.1908 0.3227 0.099 Uiso 1 1 calc R
C85 C 0.0139(4) -0.1850(4) 0.29250(15) 0.089(4) Uani 1 1 d .
C86 C 0.0379(4) -0.1544(4) 0.27743(17) 0.073(3) Uani 1 1 d .
H86A H 0.0293 -0.1616 0.2643 0.088 Uiso 1 1 calc R
C87 C 0.0763(5) -0.1116(5) 0.28313(15) 0.079(4) Uani 1 1 d .
C88 C 0.1088(4) -0.0739(4) 0.26871(16) 0.081(4) Uani 1 1 d .
H88A H 0.0926 -0.0622 0.2608 0.097 Uiso 1 1 calc R
H88B H 0.1247 -0.0847 0.2601 0.097 Uiso 1 1 calc R
C89 C 0.1430(4) -0.0366(4) 0.28416(15) 0.070(3) Uani 1 1 d .
C90 C 0.1796(4) 0.0062(4) 0.28073(16) 0.071(3) Uani 1 1 d .
H90A H 0.1861 0.0180 0.2680 0.086 Uiso 1 1 calc R
C91 C 0.2687(12) 0.2929(15) 0.5717(6) 0.40(3) Uani 1 1 d U
H91A H 0.2482 0.2726 0.5817 0.599 Uiso 1 1 calc R
H91B H 0.2589 0.2783 0.5590 0.599 Uiso 1 1 calc R
H91C H 0.2682 0.3214 0.5717 0.599 Uiso 1 1 calc R
C92 C 0.3739(9) 0.3314(9) 0.5709(4) 0.240(7) Uani 1 1 d U
H92A H 0.3914 0.3235 0.5797 0.360 Uiso 1 1 calc R
H92B H 0.3844 0.3639 0.5720 0.360 Uiso 1 1 calc R
H92C H 0.3782 0.3243 0.5576 0.360 Uiso 1 1 calc R
C93 C 0.2526(9) 0.3396(9) 0.5170(4) 0.240(7) Uani 1 1 d .
H93A H 0.2218 0.3142 0.5189 0.360 Uiso 1 1 calc R
H93B H 0.2526 0.3591 0.5066 0.360 Uiso 1 1 calc R
H93C H 0.2634 0.3572 0.5290 0.360 Uiso 1 1 calc R
C94 C 0.3505(9) 0.3512(9) 0.5053(4) 0.240(7) Uani 1 1 d .
H94A H 0.3641 0.3326 0.5020 0.360 Uiso 1 1 calc R
H94B H 0.3655 0.3696 0.5167 0.360 Uiso 1 1 calc R
H94C H 0.3542 0.3711 0.4944 0.360 Uiso 1 1 calc R
C95 C 0.2744(9) 0.3134(12) 0.3361(5) 0.321(10) Uani 1 1 d DU
H95A H 0.2574 0.2802 0.3364 0.481 Uiso 1 1 calc R
H95B H 0.2571 0.3244 0.3289 0.481 Uiso 1 1 calc R
H95C H 0.2794 0.3252 0.3493 0.481 Uiso 1 1 calc R
C96 C 0.3369(13) 0.3848(9) 0.3288(5) 0.321(10) Uani 1 1 d D
H96A H 0.3660 0.4057 0.3228 0.481 Uiso 1 1 calc R
H96B H 0.3387 0.3909 0.3427 0.481 Uiso 1 1 calc R
H96C H 0.3130 0.3891 0.3231 0.481 Uiso 1 1 calc R
C97 C 0.3091(13) 0.2786(9) 0.2366(4) 0.321(10) Uani 1 1 d D
O1 O 0.3337(2) 0.2056(3) 0.54278(9) 0.069(2) Uani 1 1 d .
O2 O 0.3360(2) 0.2012(3) 0.29199(9) 0.079(2) Uani 1 1 d .
O3 O 0.3264(3) 0.2467(3) 0.50168(11) 0.082(2) Uani 1 1 d .
O4 O 0.3224(3) 0.1783(3) 0.49531(10) 0.086(2) Uani 1 1 d .
O5 O 0.3295(4) 0.2433(4) 0.33310(13) 0.114(3) Uani 1 1 d .
O6 O 0.3293(3) 0.1774(3) 0.33992(12) 0.094(3) Uani 1 1 d .
O7 O 0.3867(3) 0.1599(3) 0.51985(14) 0.094(3) Uani 1 1 d .
O8 O 0.4252(4) 0.1980(4) 0.54706(14) 0.125(4) Uani 1 1 d .
O9 O 0.7070(4) 0.1409(5) 0.55423(15) 0.143(4) Uani 1 1 d .
O10 O 0.6938(4) 0.0927(5) 0.52852(16) 0.136(4) Uani 1 1 d .
O11 O 0.2809(3) 0.1018(3) 0.52726(12) 0.083(2) Uani 1 1 d .
O12 O 0.2565(3) 0.1067(3) 0.55773(13) 0.087(2) Uani 1 1 d .
O13 O -0.0492(3) -0.2297(3) 0.56344(12) 0.094(3) Uani 1 1 d .
O14 O -0.0410(4) -0.2518(4) 0.53421(16) 0.153(5) Uani 1 1 d .
O15 O 0.3103(3) 0.1809(3) 0.59015(10) 0.083(2) Uani 1 1 d .
O16 O 0.3864(3) 0.2171(3) 0.58478(11) 0.090(2) Uani 1 1 d .
O17 O 0.3075(3) 0.1340(3) 0.74535(10) 0.087(2) Uani 1 1 d .
O18 O 0.3830(3) 0.1653(4) 0.75078(13) 0.122(4) Uani 1 1 d .
O19 O 0.2540(3) 0.1005(3) 0.27805(12) 0.090(2) Uani 1 1 d .
O20 O 0.2726(3) 0.1011(3) 0.30932(12) 0.097(3) Uani 1 1 d .
O21 O -0.0520(3) -0.2344(3) 0.27319(13) 0.090(2) Uani 1 1 d .
O22 O -0.0407(5) -0.2589(5) 0.30155(18) 0.199(7) Uani 1 1 d .
O23 O 0.4195(6) 0.1828(7) 0.2877(3) 0.220(7) Uani 1 1 d D
O24 O 0.3793(4) 0.1419(5) 0.31267(19) 0.148(4) Uani 1 1 d D
O25 O 0.7109(6) 0.1481(7) 0.2817(2) 0.218(8) Uani 1 1 d D
O26 O 0.6971(7) 0.0956(9) 0.3040(3) 0.257(11) Uani 1 1 d D
O27 O 0.3256(4) 0.2659(4) 0.56377(13) 0.127(4) Uani 1 1 d .
O28 O 0.3127(5) 0.3065(4) 0.52821(14) 0.150(5) Uani 1 1 d .
O29 O 0.3230(11) 0.3077(9) 0.3062(4) 0.322(13) Uani 1 1 d U
O30 O 0.3316(8) 0.2663(10) 0.2703(3) 0.311(13) Uani 1 1 d .
S1 S 0.3232(3) 0.3039(3) 0.57626(11) 0.205(3) Uani 1 1 d U
S2 S 0.2930(3) 0.3162(3) 0.51007(12) 0.203(3) Uani 1 1 d .
S3 S 0.3249(6) 0.3312(5) 0.3252(2) 0.337(7) Uani 1 1 d DU
S4 S 0.3288(4) 0.3029(5) 0.25945(15) 0.150(4) Uani 0.50 1 d PD
Zn9 Zn 0.0000 0.0000 0.5000 0.1009(13) Uani 1 6 d S
C99 C 0.0903(8) 0.0546(8) 0.5499(4) 0.230(8) Uani 1 1 d .
H99A H 0.0606 0.0449 0.5558 0.344 Uiso 1 1 calc R
H99B H 0.1134 0.0824 0.5562 0.344 Uiso 1 1 calc R
H99C H 0.0980 0.0306 0.5516 0.344 Uiso 1 1 calc R
C98 C 0.1468(9) 0.0849(8) 0.5140(4) 0.230(8) Uani 1 1 d .
H98A H 0.1456 0.0899 0.5002 0.344 Uiso 1 1 calc R
H98B H 0.1554 0.0618 0.5161 0.344 Uiso 1 1 calc R
H98C H 0.1692 0.1133 0.5202 0.344 Uiso 1 1 calc R
O31 O 0.0575(4) 0.0169(4) 0.51739(19) 0.148(4) Uani 1 1 d .
S5 S 0.08840(19) 0.0649(2) 0.52519(9) 0.1505(18) 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'
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'
S S 0.1246 0.1234 '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
O1 Zn1 O13 123.2(3) . 2
O1 Zn1 O15 113.9(3) . .
O13 Zn1 O15 109.8(4) 2 .
O1 Zn1 O12 105.6(3) . .
O13 Zn1 O12 99.3(4) 2 .
O15 Zn1 O12 101.5(3) . .
O1 Zn1 Zn3 37.25(19) . .
O13 Zn1 Zn3 144.7(3) 2 .
O15 Zn1 Zn3 76.6(2) . .
O12 Zn1 Zn3 113.8(2) . .
O1 Zn1 Zn4 36.7(2) . .
O13 Zn1 Zn4 88.8(3) 2 .
O15 Zn1 Zn4 123.2(2) . .
O12 Zn1 Zn4 128.7(2) . .
Zn3 Zn1 Zn4 61.19(4) . .
O11 Zn2 O1 111.3(3) . .
O11 Zn2 O7 107.0(4) . .
O1 Zn2 O7 114.6(3) . .
O11 Zn2 O4 105.4(4) . .
O1 Zn2 O4 116.8(3) . .
O7 Zn2 O4 100.7(4) . .
O9 Zn3 O16 106.5(4) 3_665 .
O9 Zn3 O1 117.1(4) 3_665 .
O16 Zn3 O1 114.7(3) . .
O9 Zn3 O8 105.9(5) 3_665 .
O16 Zn3 O8 103.1(4) . .
O1 Zn3 O8 108.4(4) . .
O9 Zn3 Zn1 131.7(4) 3_665 .
O16 Zn3 Zn1 77.5(2) . .
O1 Zn3 Zn1 37.20(19) . .
O8 Zn3 Zn1 120.3(3) . .
O28 Zn4 O1 163.7(4) . .
O28 Zn4 O3 90.8(4) . .
O1 Zn4 O3 102.5(3) . .
O28 Zn4 O10 90.5(6) . 3_665
O1 Zn4 O10 99.4(4) . 3_665
O3 Zn4 O10 87.0(4) . 3_665
O28 Zn4 O27 89.1(4) . .
O1 Zn4 O27 77.0(3) . .
O3 Zn4 O27 176.0(4) . .
O10 Zn4 O27 97.0(5) 3_665 .
O28 Zn4 O14 84.4(5) . 2
O1 Zn4 O14 86.1(4) . 2
O3 Zn4 O14 90.7(4) . 2
O10 Zn4 O14 174.4(5) 3_665 2
O27 Zn4 O14 85.3(4) . 2
O28 Zn4 Zn1 128.0(4) . .
O1 Zn4 Zn1 36.12(19) . .
O3 Zn4 Zn1 122.4(2) . .
O10 Zn4 Zn1 126.2(3) 3_665 .
O27 Zn4 Zn1 55.0(3) . .
O14 Zn4 Zn1 59.2(3) 2 .
O17 Zn5 O2 115.4(3) 12 .
O17 Zn5 O21 109.0(4) 12 2
O2 Zn5 O21 117.5(4) . 2
O17 Zn5 O19 102.6(3) 12 .
O2 Zn5 O19 108.5(3) . .
O21 Zn5 O19 101.8(4) 2 .
O17 Zn5 Zn7 79.9(3) 12 .
O2 Zn5 Zn7 35.6(2) . .
O21 Zn5 Zn7 137.8(3) 2 .
O19 Zn5 Zn7 116.7(2) . .
O24 Zn6 O20 107.0(5) . .
O24 Zn6 O2 115.4(5) . .
O20 Zn6 O2 108.2(3) . .
O24 Zn6 O6 104.7(5) . .
O20 Zn6 O6 104.4(4) . .
O2 Zn6 O6 116.3(4) . .
O25 Zn7 O18 103.9(6) 3_665 12
O25 Zn7 O2 116.4(6) 3_665 .
O18 Zn7 O2 107.4(4) 12 .
O25 Zn7 O23 114.9(9) 3_665 .
O18 Zn7 O23 109.4(6) 12 .
O2 Zn7 O23 104.6(5) . .
O25 Zn7 Zn5 131.5(6) 3_665 .
O18 Zn7 Zn5 71.9(3) 12 .
O2 Zn7 Zn5 35.9(2) . .
O23 Zn7 Zn5 111.7(5) . .
O2 Zn8 O29 161.5(8) . .
O2 Zn8 O26 101.5(7) . 3_665
O29 Zn8 O26 81.1(11) . 3_665
O2 Zn8 O5 105.7(4) . .
O29 Zn8 O5 92.4(8) . .
O26 Zn8 O5 93.1(6) 3_665 .
O2 Zn8 O22 93.7(5) . 2
O29 Zn8 O22 81.5(10) . 2
O26 Zn8 O22 162.0(9) 3_665 2
O5 Zn8 O22 92.0(5) . 2
O2 Zn8 O30 77.9(7) . .
O29 Zn8 O30 84.0(10) . .
O26 Zn8 O30 87.8(8) 3_665 .
O5 Zn8 O30 176.0(7) . .
O22 Zn8 O30 86.0(7) 2 .
O3 C1 O4 126.3(11) . .
O3 C1 C3 119.8(11) . .
O4 C1 C3 113.9(11) . .
O6 C2 O5 128.0(12) . .
O6 C2 C10 118.3(14) . .
O5 C2 C10 113.6(13) . .
C4 C3 C15 120.0 . .
C4 C3 C1 117.5(8) . .
C15 C3 C1 122.5(8) . .
C5 C4 C3 120.0 . .
C4 C5 C6 120.0 . .
C14 C6 C5 120.0 . .
C14 C6 C7 108.6(7) . .
C5 C6 C7 131.0(7) . .
C6 C14 C15 120.0 . .
C6 C14 C13 114.1(7) . .
C15 C14 C13 125.8(7) . .
C14 C15 C3 120.0 . .
C8 C7 C12 120.0 . .
C8 C7 C6 130.7(7) . .
C12 C7 C6 109.2(7) . .
C9 C8 C7 120.0 . .
C10 C9 C8 120.0 . .
C9 C10 C11 120.0 . .
C9 C10 C2 122.5(9) . .
C11 C10 C2 117.5(9) . .
C10 C11 C12 120.0 . .
C11 C12 C7 120.0 . .
C11 C12 C13 128.1(8) . .
C7 C12 C13 111.9(8) . .
C14 C13 C12 96.0(10) . .
O15 C16 O16 125.1(10) . .
O15 C16 C18 116.3(11) . .
O16 C16 C18 118.6(11) . .
O17 C17 O18 125.8(12) . .
O17 C17 C25 116.6(12) . .
O18 C17 C25 117.6(12) . .
C30 C18 C16 123.7(11) . .
C30 C18 C19 118.8(10) . .
C16 C18 C19 117.5(12) . .
C20 C19 C18 120.5(13) . .
C21 C20 C19 118.8(13) . .
C20 C21 C29 118.8(11) . .
C20 C21 C22 133.0(14) . .
C29 C21 C22 108.2(11) . .
C27 C22 C23 124.4(12) . .
C27 C22 C21 109.6(11) . .
C23 C22 C21 124.9(13) . .
C22 C23 C24 112.6(14) . .
C25 C24 C23 120.4(13) . .
C26 C25 C24 121.2(12) . .
C26 C25 C17 122.0(13) . .
C24 C25 C17 116.1(13) . .
C25 C26 C27 120.3(12) . .
C22 C27 C26 118.0(10) . .
C22 C27 C28 110.2(10) . .
C26 C27 C28 131.1(10) . .
C29 C28 C27 102.2(9) . .
C30 C29 C21 123.8(10) . .
C30 C29 C28 127.0(11) . .
C21 C29 C28 109.2(9) . .
C18 C30 C29 118.3(11) . .
O8 C31 O7 121.7(11) . .
O8 C31 C33 115.1(13) . .
O7 C31 C33 121.0(11) . .
O10 C32 O9 121.0(17) . .
O10 C32 C40 128.1(19) . .
O9 C32 C40 110.5(16) . .
C45 C33 C34 120.0(12) . .
C45 C33 C31 120.1(12) . .
C34 C33 C31 119.8(12) . .
C35 C34 C33 119.8(14) . .
C34 C35 C36 120.1(14) . .
C35 C36 C44 118.8(13) . .
C35 C36 C37 127.7(14) . .
C44 C36 C37 113.0(13) . .
C38 C37 C42 125.1(16) . .
C38 C37 C36 130.1(14) . .
C42 C37 C36 104.6(14) . .
C39 C38 C37 110.8(16) . .
C38 C39 C40 126.6(14) . .
C41 C40 C39 119.2(13) . .
C41 C40 C32 123.0(16) . .
C39 C40 C32 117.5(14) . .
C42 C41 C40 121.0(17) . .
C41 C42 C37 116.3(16) . .
C41 C42 C43 131.5(14) . .
C37 C42 C43 111.3(13) . .
C44 C43 C42 101.5(12) . .
C45 C44 C36 122.1(15) . .
C45 C44 C43 128.6(14) . .
C36 C44 C43 109.3(14) . .
C44 C45 C33 118.8(15) . .
O11 C46 O12 128.3(12) . .
O11 C46 C48 118.8(13) . .
O12 C46 C48 112.7(12) . .
O14 C47 O13 125.3(12) . .
O14 C47 C55 112.8(13) . .
O13 C47 C55 121.7(11) . .
C60 C48 C49 118.2(13) . .
C60 C48 C46 126.1(13) . .
C49 C48 C46 115.7(14) . .
C50 C49 C48 122.1(13) . .
C49 C50 C51 116.7(12) . .
C59 C51 C50 124.0(12) . .
C59 C51 C52 108.0(11) . .
C50 C51 C52 127.9(12) . .
C57 C52 C53 116.1(12) . .
C57 C52 C51 109.9(11) . .
C53 C52 C51 133.9(12) . .
C54 C53 C52 122.3(13) . .
C53 C54 C55 119.5(14) . .
C56 C55 C54 119.3(12) . .
C56 C55 C47 120.5(12) . .
C54 C55 C47 120.0(11) . .
C57 C56 C55 119.5(12) . .
C56 C57 C52 122.7(12) . .
C56 C57 C58 128.7(11) . .
C52 C57 C58 108.4(11) . .
C59 C58 C57 97.9(11) . .
C51 C59 C60 118.9(14) . .
C51 C59 C58 115.6(13) . .
C60 C59 C58 125.6(13) . .
C48 C60 C59 119.6(13) . .
O24 C61 O23 114(2) . .
O24 C61 C63 137.7(18) . .
O23 C61 C63 107.3(17) . .
O25 C62 O26 117.3(16) . .
O25 C62 C70 121(2) . .
O26 C62 C70 121(2) . .
C64 C63 C75 120.0 . .
C64 C63 C61 105.7(11) . .
C75 C63 C61 134.0(11) . .
C65 C64 C63 120.0 . .
C64 C65 C66 120.0 . .
C65 C66 C74 120.0 . .
C65 C66 C67 139.7(14) . .
C74 C66 C67 100.3(14) . .
C75 C74 C66 120.0 . .
C75 C74 C73 120.8(14) . .
C66 C74 C73 118.9(15) . .
C74 C75 C63 120.0 . .
C68 C67 C72 120.0 . .
C68 C67 C66 127.2(14) . .
C72 C67 C66 111.2(14) . .
C67 C68 C69 120.0 . .
C70 C69 C68 120.0 . .
C69 C70 C71 120.0 . .
C69 C70 C62 121.3(16) . .
C71 C70 C62 118.6(16) . .
C70 C71 C72 120.0 . .
C71 C72 C67 120.0 . .
C71 C72 C73 121.3(15) . .
C67 C72 C73 118.5(14) . .
C72 C73 C74 90.3(16) . .
O20 C76 O19 119.1(12) . .
O20 C76 C78 120.6(12) . .
O19 C76 C78 120.1(12) . .
O22 C77 O21 124.3(17) . .
O22 C77 C85 118.0(14) . .
O21 C77 C85 117.3(15) . .
C79 C78 C90 117.6(12) . .
C79 C78 C76 118.8(13) . .
C90 C78 C76 123.2(11) . .
C80 C79 C78 121.3(12) . .
C79 C80 C81 120.9(11) . .
C82 C81 C89 112.1(9) . .
C82 C81 C80 131.6(10) . .
C89 C81 C80 116.2(11) . .
C87 C82 C81 108.8(11) . .
C87 C82 C83 119.6(11) . .
C81 C82 C83 131.6(9) . .
C84 C83 C82 118.3(10) . .
C83 C84 C85 123.8(11) . .
C86 C85 C84 118.9(11) . .
C86 C85 C77 122.4(10) . .
C84 C85 C77 118.4(10) . .
C85 C86 C87 116.2(11) . .
C82 C87 C86 122.9(12) . .
C82 C87 C88 112.6(12) . .
C86 C87 C88 124.4(10) . .
C87 C88 C89 99.0(9) . .
C90 C89 C81 124.0(10) . .
C90 C89 C88 128.8(10) . .
C81 C89 C88 107.2(10) . .
C89 C90 C78 119.7(11) . .
S4 C97 S4 67.9(11) . 4
Zn2 O1 Zn1 113.2(4) . .
Zn2 O1 Zn3 109.3(3) . .
Zn1 O1 Zn3 105.6(3) . .
Zn2 O1 Zn4 112.7(3) . .
Zn1 O1 Zn4 107.2(3) . .
Zn3 O1 Zn4 108.6(4) . .
Zn7 O2 Zn6 109.3(4) . .
Zn7 O2 Zn5 108.5(3) . .
Zn6 O2 Zn5 110.5(4) . .
Zn7 O2 Zn8 109.1(4) . .
Zn6 O2 Zn8 110.0(3) . .
Zn5 O2 Zn8 109.3(4) . .
C1 O3 Zn4 137.3(8) . .
C1 O4 Zn2 123.4(8) . .
C2 O5 Zn8 135.3(9) . .
C2 O6 Zn6 124.4(9) . .
C31 O7 Zn2 129.1(8) . .
C31 O8 Zn3 133.3(9) . .
C32 O9 Zn3 122.4(10) . 2_655
C32 O10 Zn4 135.9(13) . 2_655
C46 O11 Zn2 129.0(8) . .
C46 O12 Zn1 129.3(8) . .
C47 O13 Zn1 111.7(7) . 3
C47 O14 Zn4 132.8(10) . 3
C16 O15 Zn1 129.5(7) . .
C16 O16 Zn3 131.0(7) . .
C17 O17 Zn5 125.3(8) . 12_556
C17 O18 Zn7 136.3(9) . 12_556
C76 O19 Zn5 129.1(8) . .
C76 O20 Zn6 134.9(9) . .
C77 O21 Zn5 116.6(9) . 3
C77 O22 Zn8 137.2(13) . 3
C61 O23 Zn7 140.6(15) . .
C61 O24 Zn6 133.7(15) . .
C62 O25 Zn7 128.0(13) . 2_655
C62 O26 Zn8 140.7(14) . 2_655
S1 O27 Zn4 131.3(7) . .
S2 O28 Zn4 128.1(7) . .
S3 O29 Zn8 125.0(18) . .
S4 O30 Zn8 131.5(15) . .
C92 S1 O27 82.3(12) . .
C92 S1 C91 147.4(19) . .
O27 S1 C91 102.1(17) . .
O28 S2 C94 80.9(11) . .
O28 S2 C93 110.9(10) . .
C94 S2 C93 123.0(13) . .
O29 S3 C96 128.6(19) . .
O29 S3 C95 115(2) . .
C96 S3 C95 89(2) . .
O30 S4 C97 103.2(17) . .
O30 S4 C97 118.0(15) . 4
C97 S4 C97 92(2) . 4
O30 S4 S4 156.3(12) . 4
C97 S4 S4 58.2(8) . 4
C97 S4 S4 53.9(8) 4 4
O31 Zn9 O31 90.9(5) 3 .
O31 Zn9 O31 90.9(5) 3 2
O31 Zn9 O31 90.9(5) . 2
O31 Zn9 O31 89.1(5) 3 7_556
O31 Zn9 O31 180.0(8) . 7_556
O31 Zn9 O31 89.1(5) 2 7_556
O31 Zn9 O31 89.1(5) 3 8_556
O31 Zn9 O31 89.1(5) . 8_556
O31 Zn9 O31 180.0(6) 2 8_556
O31 Zn9 O31 90.9(5) 7_556 8_556
O31 Zn9 O31 180.0(9) 3 9_556
O31 Zn9 O31 89.1(5) . 9_556
O31 Zn9 O31 89.1(5) 2 9_556
O31 Zn9 O31 90.9(5) 7_556 9_556
O31 Zn9 O31 90.9(5) 8_556 9_556
S5 O31 Zn9 122.7(7) . .
O31 S5 C99 101.8(10) . .
O31 S5 C98 105.9(10) . .
C99 S5 C98 109.2(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.949(7) .
Zn1 O13 1.955(8) 2
Zn1 O15 2.003(7) .
Zn1 O12 2.027(9) .
Zn1 Zn3 3.1049(17) .
Zn1 Zn4 3.1574(18) .
Zn2 O11 1.923(8) .
Zn2 O1 1.925(7) .
Zn2 O7 1.938(8) .
Zn2 O4 1.969(7) .
Zn3 O9 1.853(13) 3_665
Zn3 O16 1.931(8) .
Zn3 O1 1.951(7) .
Zn3 O8 1.996(10) .
Zn4 O28 1.959(10) .
Zn4 O1 1.974(7) .
Zn4 O3 2.092(8) .
Zn4 O10 2.093(11) 3_665
Zn4 O27 2.173(9) .
Zn4 O14 2.241(11) 2
Zn5 O17 1.952(7) 12
Zn5 O2 1.952(7) .
Zn5 O21 1.995(8) 2
Zn5 O19 2.034(9) .
Zn5 Zn7 3.156(2) .
Zn6 O24 1.940(11) .
Zn6 O20 1.942(9) .
Zn6 O2 1.950(8) .
Zn6 O6 1.968(9) .
Zn7 O25 1.888(16) 3_665
Zn7 O18 1.932(9) 12
Zn7 O2 1.936(7) .
Zn7 O23 2.042(16) .
Zn8 O2 1.960(8) .
Zn8 O29 2.00(2) .
Zn8 O26 2.008(18) 3_665
Zn8 O5 2.028(9) .
Zn8 O22 2.109(15) 2
Zn8 O30 2.30(2) .
C1 O3 1.259(13) .
C1 O4 1.276(13) .
C1 C3 1.486(13) .
C2 O6 1.225(15) .
C2 O5 1.272(16) .
C2 C10 1.502(13) .
C3 C4 1.3900 .
C3 C15 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C6 C14 1.3900 .
C6 C7 1.510(8) .
C14 C15 1.3900 .
C14 C13 1.594(14) .
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 C9 1.3900 .
C9 C10 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C12 C13 1.651(14) .
C16 O15 1.237(13) .
C16 O16 1.275(13) .
C16 C18 1.474(14) .
C17 O17 1.225(14) .
C17 O18 1.271(14) .
C17 C25 1.538(16) .
C18 C30 1.375(16) .
C18 C19 1.488(19) .
C19 C20 1.406(18) .
C20 C21 1.362(17) .
C21 C29 1.443(17) .
C21 C22 1.455(16) .
C22 C27 1.381(16) .
C22 C23 1.429(18) .
C23 C24 1.445(18) .
C24 C25 1.41(2) .
C25 C26 1.348(17) .
C26 C27 1.411(15) .
C27 C28 1.538(14) .
C28 C29 1.513(13) .
C29 C30 1.375(14) .
C31 O8 1.270(13) .
C31 O7 1.301(15) .
C31 C33 1.502(16) .
C32 O10 1.178(19) .
C32 O9 1.42(2) .
C32 C40 1.53(2) .
C33 C45 1.387(16) .
C33 C34 1.492(17) .
C34 C35 1.302(18) .
C35 C36 1.383(18) .
C36 C44 1.479(19) .
C36 C37 1.53(2) .
C37 C38 1.44(2) .
C37 C42 1.53(2) .
C38 C39 1.318(19) .
C39 C40 1.469(19) .
C40 C41 1.38(2) .
C41 C42 1.32(2) .
C42 C43 1.63(2) .
C43 C44 1.59(2) .
C44 C45 1.28(2) .
C46 O11 1.242(14) .
C46 O12 1.265(14) .
C46 C48 1.565(18) .
C47 O14 1.224(14) .
C47 O13 1.229(14) .
C47 C55 1.487(17) .
C48 C60 1.409(18) .
C48 C49 1.461(17) .
C49 C50 1.354(16) .
C50 C51 1.423(15) .
C51 C59 1.367(17) .
C51 C52 1.439(16) .
C52 C57 1.415(16) .
C52 C53 1.423(18) .
C53 C54 1.38(2) .
C54 C55 1.416(17) .
C55 C56 1.413(16) .
C56 C57 1.372(16) .
C57 C58 1.611(18) .
C58 C59 1.497(18) .
C59 C60 1.416(19) .
C61 O24 1.23(2) .
C61 O23 1.35(2) .
C61 C63 1.39(3) .
C62 O25 1.27(3) .
C62 O26 1.28(3) .
C62 C70 1.474(15) .
C63 C64 1.3900 .
C63 C75 1.3900 .
C64 C65 1.3900 .
C65 C66 1.3900 .
C66 C74 1.3900 .
C66 C67 1.460(14) .
C74 C75 1.3900 .
C74 C73 1.65(2) .
C67 C68 1.3900 .
C67 C72 1.3900 .
C68 C69 1.3900 .
C69 C70 1.3900 .
C70 C71 1.3900 .
C71 C72 1.3900 .
C72 C73 1.46(2) .
C76 O20 1.278(14) .
C76 O19 1.283(14) .
C76 C78 1.441(18) .
C77 O22 1.190(18) .
C77 O21 1.293(16) .
C77 C85 1.487(19) .
C78 C79 1.435(16) .
C78 C90 1.438(16) .
C79 C80 1.363(17) .
C80 C81 1.457(15) .
C81 C82 1.401(15) .
C81 C89 1.408(14) .
C82 C87 1.374(14) .
C82 C83 1.408(14) .
C83 C84 1.299(15) .
C84 C85 1.447(14) .
C85 C86 1.382(14) .
C86 C87 1.415(16) .
C87 C88 1.532(15) .
C88 C89 1.590(15) .
C89 C90 1.356(15) .
C91 S1 1.69(3) .
C92 S1 1.51(2) .
C93 S2 1.92(3) .
C94 S2 1.70(2) .
C95 S3 1.653(18) .
C96 S3 1.642(18) .
C97 S4 1.717(18) .
C97 S4 1.805(18) 4
O9 Zn3 1.853(12) 2_655
O10 Zn4 2.093(11) 2_655
O13 Zn1 1.955(8) 3
O14 Zn4 2.241(11) 3
O17 Zn5 1.952(7) 12_556
O18 Zn7 1.932(9) 12_556
O21 Zn5 1.995(8) 3
O22 Zn8 2.109(15) 3
O25 Zn7 1.888(15) 2_655
O26 Zn8 2.008(18) 2_655
O27 S1 1.561(11) .
O28 S2 1.504(10) .
O29 S3 1.49(2) .
O30 S4 1.47(3) .
S4 C97 1.805(18) 4
S4 S4 1.97(2) 4
Zn9 O31 2.074(13) 3
Zn9 O31 2.074(13) .
Zn9 O31 2.074(13) 2
Zn9 O31 2.074(13) 7_556
Zn9 O31 2.074(13) 8_556
Zn9 O31 2.074(13) 9_556
C99 S5 1.72(2) .
C98 S5 1.87(2) .
O31 S5 1.502(11) .
