#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:31:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233293 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/57/7235747.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_7235747
loop_
_publ_author_name
'Karra, Jagadeswara R.'
'Jasuja, Himanshu'
'Huang, You-Gui'
'Walton, Krista S.'
_publ_section_title
;
 Structural stability of BTTB-based metal--organic frameworks under humid
 conditions
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              1624
_journal_paper_doi               10.1039/C4TA01372G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C106 H60 O28 Zn6'
_chemical_formula_weight         2173.73
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                96.700(2)
_cell_angle_beta                 100.221(3)
_cell_angle_gamma                109.597(2)
_cell_formula_units_Z            2
_cell_length_a                   15.8225(5)
_cell_length_b                   16.8196(5)
_cell_length_c                   28.4760(11)
_cell_measurement_temperature    173(2)
_cell_volume                     6898.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.831
_diffrn_measured_fraction_theta_max 0.831
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            61381
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.618
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         20992
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.1009
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3001
_refine_ls_wR_factor_ref         0.3230
_reflns_number_gt                13636
_reflns_number_total             20992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta01372g2.cif
_cod_data_source_block           e:\reddy\znbttb~1\y
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235747
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 0.28817(7) -0.59183(5) 0.11744(3) 0.0777(3) Uani 1 1 d .
O1 O 0.2847(4) -0.5101(3) 0.08321(18) 0.0852(13) Uani 1 1 d .
C1 C 0.3180(5) -0.2175(4) -0.0211(2) 0.0701(15) Uani 1 1 d .
O32 O -0.3707(11) -1.2290(13) -0.4821(7) 0.167(7) Uani 0.50 1 d P
Zn2 Zn 0.35296(9) -0.40507(7) 0.21057(4) 0.0985(4) Uani 1 1 d .
O2 O 0.3606(4) -0.3830(4) 0.1481(2) 0.1107(18) Uani 1 1 d .
C2 C 0.3054(5) -0.2504(4) -0.0708(2) 0.0772(17) Uani 1 1 d .
Zn3 Zn 0.27459(14) -0.76494(9) -0.22552(4) 0.1463(7) Uani 1 1 d .
O3 O 0.4172(9) 0.1488(7) -0.2050(4) 0.192(5) Uani 1 1 d .
C3 C 0.3120(6) -0.1891(4) -0.0963(2) 0.0836(19) Uani 1 1 d .
H3 H 0.3071 -0.2025 -0.1303 0.100 Uiso 1 1 calc R
Zn4 Zn 0.07312(8) -0.74062(6) -0.28924(3) 0.0842(3) Uani 1 1 d .
O4 O 0.2891(8) 0.1568(7) -0.1901(3) 0.174(4) Uani 1 1 d .
C4 C 0.3262(5) -0.1029(4) -0.0748(2) 0.0795(17) Uani 1 1 d .
Zn5 Zn -0.17202(6) -0.97452(5) -0.31032(3) 0.0711(3) Uani 1 1 d .
O5 O 0.1488(6) -0.6533(4) -0.2234(2) 0.1132(19) Uani 1 1 d .
C5 C 0.3345(4) -0.0704(4) -0.0248(2) 0.0651(14) Uani 1 1 d .
Zn6 Zn -0.25754(7) -1.17382(5) -0.40692(4) 0.0863(3) Uani 1 1 d .
O6 O 0.2866(6) -0.6461(4) -0.1888(2) 0.122(2) Uani 1 1 d .
C6 C 0.3310(5) -0.1266(4) 0.0006(2) 0.0692(15) Uani 1 1 d .
H6 H 0.3365 -0.1118 0.0345 0.083 Uiso 1 1 calc R
O7 O 0.2917(4) 0.2960(4) 0.0857(2) 0.1009(17) Uani 1 1 d .
C7 C 0.3153(5) -0.2745(4) 0.0096(2) 0.0722(16) Uani 1 1 d .
O8 O 0.4138(3) 0.3577(3) 0.0611(2) 0.0893(13) Uani 1 1 d .
C8 C 0.2487(5) -0.3599(4) -0.0034(2) 0.0747(16) Uani 1 1 d .
H8 H 0.2043 -0.3794 -0.0335 0.090 Uiso 1 1 calc R
O9 O -0.1795(4) -0.9468(3) -0.36795(18) 0.1005(16) Uani 1 1 d .
C9 C 0.2519(5) -0.4089(4) 0.0275(3) 0.0765(17) Uani 1 1 d .
H9 H 0.2110 -0.4671 0.0212 0.092 Uiso 1 1 calc R
O10 O -0.2222(4) -1.0741(3) -0.43095(17) 0.0868(14) Uani 1 1 d .
C10 C 0.3197(5) -0.3717(4) 0.0715(2) 0.0750(17) Uani 1 1 d .
O11 O -0.0047(9) -0.3428(5) -0.6790(2) 0.189(5) Uani 1 1 d .
C11 C 0.3847(6) -0.2848(5) 0.0852(3) 0.089(2) Uani 1 1 d .
H11 H 0.4266 -0.2653 0.1161 0.107 Uiso 1 1 calc R
O12 O -0.1469(8) -0.3428(5) -0.6766(3) 0.149(3) Uani 1 1 d .
C12 C 0.3851(5) -0.2355(5) 0.0558(2) 0.0814(18) Uani 1 1 d .
H12 H 0.4270 -0.1776 0.0625 0.098 Uiso 1 1 calc R
O13 O -0.0474(6) -1.1404(4) -0.6583(3) 0.125(2) Uani 1 1 d .
C13 C 0.3284(6) -0.0448(5) -0.1037(2) 0.090(2) Uani 1 1 d .
O14 O -0.1620(6) -1.1716(5) -0.7182(3) 0.153(3) Uani 1 1 d .
C14 C 0.2679(8) -0.0029(5) -0.1069(3) 0.108(3) Uani 1 1 d .
H14 H 0.2201 -0.0159 -0.0898 0.130 Uiso 1 1 calc R
O15 O -0.2927(5) -0.3145(4) -0.4306(3) 0.123(2) Uani 1 1 d .
C15 C 0.2769(9) 0.0556(7) -0.1340(3) 0.129(3) Uani 1 1 d U
H15 H 0.2379 0.0880 -0.1370 0.154 Uiso 1 1 calc R
O16 O -0.1759(6) -0.2351(5) -0.4450(3) 0.145(3) Uani 1 1 d .
C16 C 0.3468(8) 0.0666(6) -0.1579(3) 0.113(3) Uani 1 1 d U
O17 O -0.0694(4) -1.0103(4) -0.2917(2) 0.0987(16) Uani 1 1 d .
C17 C 0.4102(8) 0.0276(6) -0.1543(3) 0.109(3) Uani 1 1 d .
H17 H 0.4594 0.0417 -0.1704 0.131 Uiso 1 1 calc R
O18 O -0.1653(4) -1.1465(4) -0.3451(3) 0.1113(18) Uani 1 1 d .
C18 C 0.3986(7) -0.0280(5) -0.1281(3) 0.104(3) Uani 1 1 d .
H18 H 0.4387 -0.0593 -0.1249 0.125 Uiso 1 1 calc R
O19 O 0.6327(6) -1.4538(6) -0.1835(3) 0.141(3) Uani 1 1 d .
C19 C 0.2863(5) -0.3447(4) -0.0996(2) 0.0773(17) Uani 1 1 d .
O20 O 0.5220(7) -1.5862(6) -0.2289(3) 0.153(3) Uani 1 1 d .
C20 C 0.1960(5) -0.4035(4) -0.1295(2) 0.0715(16) Uani 1 1 d .
H20 H 0.1448 -0.3858 -0.1305 0.086 Uiso 1 1 calc R
O21 O -0.1778(4) -1.3780(3) -0.1398(2) 0.1051(18) Uani 1 1 d .
C21 C 0.1802(5) -0.4896(4) -0.1584(2) 0.0765(17) Uani 1 1 d .
H21 H 0.1203 -0.5224 -0.1780 0.092 Uiso 1 1 calc R
O22 O -0.2154(5) -1.5205(4) -0.1870(3) 0.122(2) Uani 1 1 d .
C22 C 0.2465(6) -0.5224(4) -0.1579(2) 0.0774(18) Uani 1 1 d .
O23 O 0.7032(4) -1.0529(4) -0.3126(2) 0.0994(16) Uani 1 1 d U
C23 C 0.3368(7) -0.4652(6) -0.1305(4) 0.116(3) Uani 1 1 d .
H23 H 0.3872 -0.4838 -0.1304 0.139 Uiso 1 1 calc R
O24 O 0.6399(3) -1.1747(4) -0.3773(2) 0.1002(16) Uani 1 1 d .
C24 C 0.3552(7) -0.3784(6) -0.1022(4) 0.113(3) Uani 1 1 d .
H24 H 0.4166 -0.3444 -0.0851 0.136 Uiso 1 1 calc R
O25 O -0.1644(5) -0.8712(4) -0.2583(2) 0.0546(17) Uani 0.50 1 d P
C25 C 0.3441(5) 0.0241(4) 0.0009(2) 0.0683(15) Uani 1 1 d .
O26 O -0.0362(6) -0.8083(5) -0.2683(3) 0.074(2) Uani 0.50 1 d P
C26 C 0.4146(5) 0.0995(4) -0.0009(2) 0.0673(14) Uani 1 1 d .
H26 H 0.4626 0.0959 -0.0158 0.081 Uiso 1 1 calc R
O27 O -0.0154(10) -0.4733(15) -0.0467(7) 0.170(7) Uani 0.50 1 d PU
C27 C 0.4164(5) 0.1842(4) 0.0195(2) 0.0701(15) Uani 1 1 d .
H27 H 0.4653 0.2328 0.0159 0.084 Uiso 1 1 calc R
O28 O -0.0102(9) -0.5827(12) -0.0144(7) 0.148(6) Uani 0.50 1 d PU
C28 C 0.3530(4) 0.1999(4) 0.0438(2) 0.0693(15) Uani 1 1 d .
O29 O 0.3721(9) -0.2767(9) 0.2457(4) 0.116(4) Uani 0.50 1 d P
C29 C 0.2846(6) 0.1235(5) 0.0454(3) 0.092(2) Uani 1 1 d .
H29 H 0.2371 0.1265 0.0610 0.111 Uiso 1 1 calc R
O30 O 0.3367(13) -0.4302(14) 0.2764(5) 0.163(6) Uani 0.50 1 d P
C30 C 0.2815(6) 0.0393(4) 0.0247(3) 0.090(2) Uani 1 1 d .
H30 H 0.2319 -0.0092 0.0278 0.109 Uiso 1 1 calc R
O31 O 0.3676(7) -0.7442(7) -0.2618(6) 0.124(5) Uani 0.50 1 d P
C31 C 0.3241(5) -0.4253(5) 0.1045(3) 0.0790(18) Uani 1 1 d .
C32 C 0.3509(16) 0.1289(9) -0.1866(4) 0.169(7) Uani 1 1 d .
C33 C 0.2291(7) -0.6131(5) -0.1917(3) 0.093(2) Uani 1 1 d .
C34 C 0.3550(5) 0.2901(5) 0.0636(3) 0.0775(17) Uani 1 1 d .
C35 C -0.1540(5) -0.7677(4) -0.5309(2) 0.0770(18) Uani 1 1 d .
C36 C -0.1388(5) -0.7869(4) -0.5763(2) 0.0665(14) Uani 1 1 d .
C37 C -0.1262(5) -0.7222(4) -0.5971(2) 0.0748(16) Uani 1 1 d .
H37 H -0.1103 -0.7268 -0.6277 0.090 Uiso 1 1 calc R
C38 C -0.1343(5) -0.6406(4) -0.5775(2) 0.0699(15) Uani 1 1 d .
C39 C -0.1550(5) -0.6226(4) -0.5322(2) 0.0695(15) Uani 1 1 d .
C40 C -0.1659(5) -0.6887(4) -0.5113(2) 0.0724(16) Uani 1 1 d .
H40 H -0.1829 -0.6857 -0.4809 0.087 Uiso 1 1 calc R
C41 C -0.1639(5) -0.8311(4) -0.5031(2) 0.0761(17) Uani 1 1 d .
C42 C -0.2169(6) -0.9222(5) -0.5227(2) 0.0847(19) Uani 1 1 d .
H42 H -0.2446 -0.9416 -0.5565 0.102 Uiso 1 1 calc R
C43 C -0.2253(5) -0.9753(4) -0.4939(3) 0.0815(18) Uani 1 1 d .
H43 H -0.2568 -1.0355 -0.5043 0.098 Uiso 1 1 calc R
C44 C -0.1828(5) -0.9354(4) -0.4443(2) 0.0715(16) Uani 1 1 d .
C45 C -0.1261(5) -0.8428(5) -0.4233(3) 0.0809(18) Uani 1 1 d .
H45 H -0.0982 -0.8236 -0.3896 0.097 Uiso 1 1 calc R
C46 C -0.1173(6) -0.7923(5) -0.4523(3) 0.0875(19) Uani 1 1 d .
H46 H -0.0826 -0.7325 -0.4421 0.105 Uiso 1 1 calc R
C47 C -0.1170(5) -0.5729(4) -0.6011(2) 0.0729(16) Uani 1 1 d .
C48 C -0.0351(6) -0.5399(4) -0.6123(2) 0.0844(19) Uani 1 1 d .
H48 H 0.0110 -0.5638 -0.6046 0.101 Uiso 1 1 calc R
C49 C -0.0199(7) -0.4730(5) -0.6345(3) 0.107(3) Uani 1 1 d U
H49 H 0.0373 -0.4473 -0.6429 0.128 Uiso 1 1 calc R
C50 C -0.0914(8) -0.4417(5) -0.6449(3) 0.099(3) Uani 1 1 d U
C51 C -0.1730(7) -0.4747(6) -0.6336(3) 0.109(3) Uani 1 1 d .
H51 H -0.2197 -0.4518 -0.6422 0.130 Uiso 1 1 calc R
C52 C -0.1872(6) -0.5375(5) -0.6112(3) 0.099(2) Uani 1 1 d .
H52 H -0.2435 -0.5604 -0.6014 0.118 Uiso 1 1 calc R
C53 C -0.1300(5) -0.8731(4) -0.6022(2) 0.0719(16) Uani 1 1 d .
C54 C -0.0524(5) -0.8909(4) -0.5868(3) 0.0765(17) Uani 1 1 d .
H54 H -0.0034 -0.8533 -0.5610 0.092 Uiso 1 1 calc R
C55 C -0.0480(5) -0.9705(4) -0.6118(3) 0.0763(18) Uani 1 1 d .
H55 H 0.0070 -0.9811 -0.6012 0.092 Uiso 1 1 calc R
C56 C -0.1182(5) -1.0349(4) -0.6510(3) 0.083(2) Uani 1 1 d DU
C57 C -0.1953(6) -1.0190(5) -0.6679(3) 0.092(2) Uani 1 1 d U
H57 H -0.2424 -1.0564 -0.6946 0.110 Uiso 1 1 calc R
C58 C -0.2025(6) -0.9383(5) -0.6420(3) 0.095(2) Uani 1 1 d .
H58 H -0.2581 -0.9286 -0.6521 0.114 Uiso 1 1 calc R
C59 C -0.1725(5) -0.5432(4) -0.5090(2) 0.0762(17) Uani 1 1 d .
C60 C -0.1058(5) -0.4562(4) -0.4985(2) 0.0730(16) Uani 1 1 d .
H60 H -0.0474 -0.4467 -0.5059 0.088 Uiso 1 1 calc R
C61 C -0.1249(5) -0.3808(4) -0.4766(3) 0.0794(17) Uani 1 1 d .
H61 H -0.0785 -0.3252 -0.4709 0.095 Uiso 1 1 calc R
C62 C -0.2027(6) -0.3889(4) -0.4652(3) 0.090(2) Uani 1 1 d .
C63 C -0.2722(6) -0.4783(6) -0.4740(4) 0.108(3) Uani 1 1 d .
H63 H -0.3290 -0.4873 -0.4648 0.129 Uiso 1 1 calc R
C64 C -0.2546(6) -0.5528(5) -0.4966(3) 0.100(3) Uani 1 1 d .
H64 H -0.3011 -0.6084 -0.5027 0.119 Uiso 1 1 calc R
C65 C -0.1961(5) -0.9927(5) -0.4123(3) 0.0777(18) Uani 1 1 d .
C66 C -0.0795(10) -0.3676(7) -0.6686(3) 0.125(4) Uani 1 1 d .
C67 C -0.1115(7) -1.1233(6) -0.6774(4) 0.107(3) Uani 1 1 d D
C68 C -0.2260(7) -0.3104(7) -0.4446(3) 0.105(3) Uani 1 1 d .
C69 C 0.3223(4) -1.2504(4) -0.2664(2) 0.0705(15) Uani 1 1 d .
C70 C 0.3043(5) -1.3208(4) -0.2477(2) 0.0730(16) Uani 1 1 d .
C71 C 0.2225(5) -1.3496(4) -0.2353(2) 0.0737(16) Uani 1 1 d .
H71 H 0.2084 -1.4006 -0.2221 0.088 Uiso 1 1 calc R
C72 C 0.1566(4) -1.3111(4) -0.2401(2) 0.0668(14) Uani 1 1 d .
C73 C 0.1741(4) -1.2417(4) -0.2591(2) 0.0639(14) Uani 1 1 d .
C74 C 0.2576(4) -1.2117(4) -0.2708(2) 0.0722(16) Uani 1 1 d .
H74 H 0.2725 -1.1598 -0.2831 0.087 Uiso 1 1 calc R
C75 C 0.1045(4) -1.2029(4) -0.2704(2) 0.0625(14) Uani 1 1 d .
C76 C 0.0146(4) -1.2592(4) -0.3004(2) 0.0692(15) Uani 1 1 d .
H76 H 0.0006 -1.3190 -0.3100 0.083 Uiso 1 1 calc R
C77 C -0.0476(5) -1.2234(4) -0.3141(3) 0.0729(16) Uani 1 1 d .
H77 H -0.1068 -1.2563 -0.3344 0.087 Uiso 1 1 calc R
C78 C -0.0187(4) -1.1276(4) -0.2955(3) 0.0776(18) Uani 1 1 d .
C79 C 0.0677(4) -1.0735(4) -0.2665(3) 0.0742(16) Uani 1 1 d .
H79 H 0.0818 -1.0138 -0.2561 0.089 Uiso 1 1 calc R
C80 C 0.1301(4) -1.1112(4) -0.2543(3) 0.0737(16) Uani 1 1 d .
H80 H 0.1902 -1.0776 -0.2353 0.088 Uiso 1 1 calc R
C81 C 0.3703(5) -1.3643(5) -0.2388(2) 0.0748(16) Uani 1 1 d U
C82 C 0.3348(7) -1.4637(6) -0.2559(3) 0.104(2) Uani 1 1 d .
H82 H 0.2726 -1.4949 -0.2729 0.124 Uiso 1 1 calc R
C83 C 0.3942(7) -1.5043(7) -0.2460(3) 0.111(3) Uani 1 1 d U
H83 H 0.3758 -1.5647 -0.2560 0.133 Uiso 1 1 calc R
C84 C 0.4873(6) -1.4519(5) -0.2194(3) 0.0823(18) Uani 1 1 d U
C85 C 0.5141(9) -1.3684(8) -0.1973(4) 0.130(4) Uani 1 1 d .
H85 H 0.5723 -1.3423 -0.1749 0.156 Uiso 1 1 calc R
C86 C 0.4568(8) -1.3180(7) -0.2068(4) 0.113(3) Uani 1 1 d U
H86 H 0.4759 -1.2589 -0.1927 0.135 Uiso 1 1 calc R
C87 C 0.0747(4) -1.3421(4) -0.2218(2) 0.0696(15) Uani 1 1 d .
C88 C 0.0193(4) -1.4353(4) -0.2365(2) 0.0712(15) Uani 1 1 d .
H88 H 0.0372 -1.4718 -0.2574 0.085 Uiso 1 1 calc R
C89 C -0.0576(5) -1.4672(4) -0.2194(2) 0.0807(18) Uani 1 1 d .
H89 H -0.0959 -1.5264 -0.2277 0.097 Uiso 1 1 calc R
C90 C -0.0780(5) -1.4048(5) -0.1874(3) 0.0837(19) Uani 1 1 d .
C91 C -0.0209(5) -1.3119(4) -0.1712(3) 0.086(2) Uani 1 1 d .
H91 H -0.0357 -1.2754 -0.1486 0.103 Uiso 1 1 calc R
C92 C 0.0523(5) -1.2826(4) -0.1902(2) 0.0784(17) Uani 1 1 d .
H92 H 0.0893 -1.2231 -0.1830 0.094 Uiso 1 1 calc R
C93 C 0.4063(4) -1.2189(4) -0.2838(2) 0.0704(15) Uani 1 1 d .
C94 C 0.4279(6) -1.2813(6) -0.3146(3) 0.107(3) Uani 1 1 d .
H94 H 0.3918 -1.3409 -0.3212 0.128 Uiso 1 1 calc R
C95 C 0.5014(6) -1.2495(7) -0.3331(3) 0.112(3) Uani 1 1 d U
H95 H 0.5165 -1.2862 -0.3554 0.134 Uiso 1 1 calc R
C96 C 0.5595(4) -1.1572(4) -0.3186(3) 0.0727(16) Uani 1 1 d U
C97 C 0.5501(9) -1.1085(10) -0.2787(4) 0.194(8) Uani 1 1 d U
H97 H 0.5967 -1.0549 -0.2628 0.233 Uiso 1 1 calc R
C98 C 0.4705(8) -1.1413(9) -0.2633(4) 0.166(6) Uani 1 1 d .
H98 H 0.4604 -1.1079 -0.2371 0.199 Uiso 1 1 calc R
C99 C -0.0894(5) -1.0911(6) -0.3120(3) 0.092(3) Uani 1 1 d .
C100 C 0.5491(7) -1.5013(6) -0.2101(4) 0.109(3) Uani 1 1 d .
C101 C -0.1665(6) -1.4393(5) -0.1710(3) 0.099(3) Uani 1 1 d .
C102 C 0.6392(4) -1.1279(4) -0.3387(3) 0.0769(17) Uani 1 1 d U
C103 C -0.0736(8) -0.7407(8) -0.1974(5) 0.077(3) Uani 0.50 1 d PD
C104 C 0.0117(10) -0.7062(11) -0.1615(4) 0.100(5) Uani 0.50 1 d PD
H104 H 0.0611 -0.7226 -0.1679 0.120 Uiso 0.50 1 calc PR
C105 C 0.0290(13) -0.6460(13) -0.1145(6) 0.115(6) Uani 0.50 1 d PD
H105 H 0.0881 -0.6254 -0.0928 0.138 Uiso 0.50 1 calc PR
C106 C -0.0413(11) -0.6195(13) -0.1020(7) 0.116(6) Uani 0.50 1 d PDU
C107 C -0.1148(12) -0.6385(11) -0.1426(6) 0.110(5) Uani 0.50 1 d PD
H107 H -0.1558 -0.6088 -0.1399 0.132 Uiso 0.50 1 calc PR
C108 C -0.1363(13) -0.6993(11) -0.1890(6) 0.114(6) Uani 0.50 1 d PD
H108 H -0.1911 -0.7105 -0.2129 0.137 Uiso 0.50 1 calc PR
C109 C -0.0905(11) -0.8107(9) -0.2437(4) 0.072(4) Uani 0.50 1 d PD
C110 C -0.0248(13) -0.5552(15) -0.0545(8) 0.115(6) Uani 0.50 1 d PDU
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'
H H 0.0000 0.0000 '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'
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 O21 105.1(2) . 2_535
O1 Zn1 O19 113.3(3) . 2_635
O21 Zn1 O19 93.4(3) 2_535 2_635
O1 Zn1 O7 120.8(2) . 1_545
O21 Zn1 O7 105.3(2) 2_535 1_545
O19 Zn1 O7 114.1(3) 2_635 1_545
C31 O1 Zn1 120.9(4) . .
C7 C1 C2 116.3(5) . .
C7 C1 C6 117.7(5) . .
C2 C1 C6 126.0(5) . .
O2 Zn2 O30 176.6(6) . .
O2 Zn2 O20 96.5(3) . 2_635
O30 Zn2 O20 86.9(6) . 2_635
O2 Zn2 O22 91.7(3) . 2_535
O30 Zn2 O22 85.1(6) . 2_535
O20 Zn2 O22 141.8(3) 2_635 2_535
O2 Zn2 O29 98.3(4) . .
O30 Zn2 O29 81.6(7) . .
O20 Zn2 O29 104.7(4) 2_635 .
O22 Zn2 O29 111.0(4) 2_535 .
O2 Zn2 C100 94.1(3) . 2_635
O30 Zn2 C100 88.3(6) . 2_635
O20 Zn2 C100 31.8(3) 2_635 2_635
O22 Zn2 C100 110.5(3) 2_535 2_635
O29 Zn2 C100 136.1(4) . 2_635
C31 O2 Zn2 135.8(5) . .
C3 C2 C1 110.5(6) . .
C3 C2 C19 117.4(5) . .
C1 C2 C19 132.1(5) . .
O4 Zn3 O31 106.3(6) 1_545 .
O4 Zn3 O14 106.7(5) 1_545 2_534
O31 Zn3 O14 98.5(5) . 2_534
O4 Zn3 O6 118.0(4) 1_545 .
O31 Zn3 O6 106.9(4) . .
O14 Zn3 O6 118.0(3) 2_534 .
C2 C3 C4 122.3(6) . .
C2 C3 H3 118.8 . .
C4 C3 H3 118.8 . .
O26 Zn4 O12 157.8(4) . 2_544
O26 Zn4 O5 100.0(3) . .
O12 Zn4 O5 87.6(3) 2_544 .
O26 Zn4 O11 93.2(4) . 2_544
O12 Zn4 O11 65.0(4) 2_544 2_544
O5 Zn4 O11 96.8(3) . 2_544
O26 Zn4 O13 86.1(3) . 2_534
O12 Zn4 O13 97.9(3) 2_544 2_534
O5 Zn4 O13 150.0(3) . 2_534
O11 Zn4 O13 112.3(3) 2_544 2_534
O26 Zn4 C66 124.5(5) . 2_544
O12 Zn4 C66 33.7(4) 2_544 2_544
O5 Zn4 C66 92.5(3) . 2_544
O11 Zn4 C66 31.4(4) 2_544 2_544
O13 Zn4 C66 108.4(3) 2_534 2_544
O26 Zn4 O14 101.2(3) . 2_534
O12 Zn4 O14 98.9(4) 2_544 2_534
O5 Zn4 O14 94.7(3) . 2_534
O11 Zn4 O14 159.7(3) 2_544 2_534
O13 Zn4 O14 55.3(3) 2_534 2_534
C66 Zn4 O14 131.6(5) 2_544 2_534
C32 O4 Zn3 126.6(10) . 1_565
C13 C4 C5 114.0(6) . .
C13 C4 C3 118.7(6) . .
C5 C4 C3 127.3(5) . .
O9 Zn5 O17 112.3(3) . .
O9 Zn5 O23 104.2(3) . 1_455
O17 Zn5 O23 119.4(2) . 1_455
O9 Zn5 O25 110.0(3) . .
O17 Zn5 O25 110.7(3) . .
O23 Zn5 O25 99.2(2) 1_455 .
C33 O5 Zn4 148.4(5) . .
C6 C5 C4 111.8(6) . .
C6 C5 C25 118.7(5) . .
C4 C5 C25 129.5(5) . .
O10 Zn6 O24 106.8(2) . 1_455
O10 Zn6 O18 103.3(3) . .
O24 Zn6 O18 95.7(3) 1_455 .
O10 Zn6 O15 139.7(2) . 1_545
O24 Zn6 O15 100.6(2) 1_455 1_545
O18 Zn6 O15 102.8(3) . 1_545
O10 Zn6 O16 95.6(2) . 1_545
O24 Zn6 O16 154.5(3) 1_455 1_545
O18 Zn6 O16 90.6(3) . 1_545
O15 Zn6 O16 53.9(3) 1_545 1_545
O10 Zn6 O32 84.4(6) . .
O24 Zn6 O32 85.9(4) 1_455 .
O18 Zn6 O32 171.3(6) . .
O15 Zn6 O32 68.5(6) 1_545 .
O16 Zn6 O32 84.4(4) 1_545 .
C33 O6 Zn3 128.0(7) . .
C5 C6 C1 121.9(5) . .
C5 C6 H6 119.1 . .
C1 C6 H6 119.1 . .
C34 O7 Zn1 124.0(5) . 1_565
C1 C7 C8 121.1(6) . .
C1 C7 C12 112.1(6) . .
C8 C7 C12 126.8(5) . .
C9 C8 C7 116.7(7) . .
C9 C8 H8 121.7 . .
C7 C8 H8 121.7 . .
C65 O9 Zn5 132.2(5) . .
C8 C9 C10 116.4(7) . .
C8 C9 H9 121.8 . .
C10 C9 H9 121.8 . .
C65 O10 Zn6 134.5(4) . .
C31 C10 C9 116.3(6) . .
C31 C10 C11 116.8(7) . .
C9 C10 C11 126.9(5) . .
C66 O11 Zn4 77.1(9) . 2_544
C12 C11 C10 118.8(7) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C66 O12 Zn4 86.5(7) . 2_544
C11 C12 C7 114.4(7) . .
C11 C12 H12 122.8 . .
C7 C12 H12 122.8 . .
C67 O13 Zn4 98.1(7) . 2_534
C4 C13 C14 122.1(8) . .
C4 C13 C18 115.3(7) . .
C14 C13 C18 122.5(6) . .
C67 O14 Zn3 160.5(6) . 2_534
C67 O14 Zn4 89.2(7) . 2_534
Zn3 O14 Zn4 107.2(3) 2_534 2_534
C15 C14 C13 118.7(10) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
C68 O15 Zn6 97.6(6) . 1_565
C14 C15 C16 115.0(10) . .
C14 C15 H15 122.5 . .
C16 C15 H15 122.5 . .
C68 O16 Zn6 94.6(6) . 1_565
C15 C16 C17 127.7(8) . .
C15 C16 C32 111.5(13) . .
C17 C16 C32 120.8(12) . .
C99 O17 Zn5 111.0(5) . .
C18 C17 C16 114.9(9) . .
C18 C17 H17 122.6 . .
C16 C17 H17 122.6 . .
C99 O18 Zn6 150.9(5) . .
C17 C18 C13 121.2(9) . .
C17 C18 H18 119.4 . .
C13 C18 H18 119.4 . .
C100 O19 Zn1 146.1(7) . 2_635
C24 C19 C20 111.8(7) . .
C24 C19 C2 123.7(7) . .
C20 C19 C2 124.4(6) . .
C100 O20 Zn2 96.6(7) . 2_635
C19 C20 C21 123.9(6) . .
C19 C20 H20 118.1 . .
C21 C20 H20 118.1 . .
C101 O21 Zn1 117.7(5) . 2_535
C22 C21 C20 123.0(7) . .
C22 C21 H21 118.5 . .
C20 C21 H21 118.5 . .
C101 O22 Zn2 136.5(5) . 2_535
C21 C22 C23 114.6(7) . .
C21 C22 C33 122.0(8) . .
C23 C22 C33 122.8(7) . .
C102 O23 Zn5 140.2(4) . 1_655
C22 C23 C24 123.5(8) . .
C22 C23 H23 118.2 . .
C24 C23 H23 118.2 . .
C102 O24 Zn6 129.9(5) . 1_655
C19 C24 C23 123.0(9) . .
C19 C24 H24 118.5 . .
C23 C24 H24 118.5 . .
C109 O25 Zn5 118.4(6) . .
C30 C25 C26 112.5(5) . .
C30 C25 C5 123.8(5) . .
C26 C25 C5 123.6(5) . .
C109 O26 Zn4 148.6(9) . .
C25 C26 C27 121.7(5) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C110 O27 O28 119(2) . 2_545
C28 C27 C26 125.9(5) . .
C28 C27 H27 117.1 . .
C26 C27 H27 117.1 . .
C110 O28 O27 128.9(18) . 2_545
C29 C28 C27 110.8(5) . .
C29 C28 C34 124.4(5) . .
C27 C28 C34 124.7(5) . .
C28 C29 C30 123.7(6) . .
C28 C29 H29 118.1 . .
C30 C29 H29 118.1 . .
C25 C30 C29 125.3(6) . .
C25 C30 H30 117.3 . .
C29 C30 H30 117.3 . .
O2 C31 O1 135.6(6) . .
O2 C31 C10 111.9(7) . .
O1 C31 C10 112.4(6) . .
O4 C32 O3 128.1(10) . .
O4 C32 C16 116.7(17) . .
O3 C32 C16 115.2(15) . .
O6 C33 O5 118.8(8) . .
O6 C33 C22 122.2(9) . .
O5 C33 C22 119.0(8) . .
O8 C34 O7 116.7(6) . .
O8 C34 C28 124.6(6) . .
O7 C34 C28 118.7(6) . .
C36 C35 C41 116.4(5) . .
C36 C35 C40 125.5(5) . .
C41 C35 C40 117.9(5) . .
C37 C36 C35 110.3(5) . .
C37 C36 C53 120.3(5) . .
C35 C36 C53 129.4(5) . .
C36 C37 C38 125.1(5) . .
C36 C37 H37 117.4 . .
C38 C37 H37 117.4 . .
C47 C38 C39 113.5(5) . .
C47 C38 C37 121.9(5) . .
C39 C38 C37 124.5(5) . .
C40 C39 C38 109.3(5) . .
C40 C39 C59 120.7(5) . .
C38 C39 C59 129.8(5) . .
C39 C40 C35 124.9(5) . .
C39 C40 H40 117.6 . .
C35 C40 H40 117.6 . .
C35 C41 C46 109.9(6) . .
C35 C41 C42 123.5(6) . .
C46 C41 C42 126.6(6) . .
C43 C42 C41 118.9(7) . .
C43 C42 H42 120.6 . .
C41 C42 H42 120.6 . .
C42 C43 C44 113.4(7) . .
C42 C43 H43 123.3 . .
C44 C43 H43 123.3 . .
C65 C44 C43 113.5(6) . .
C65 C44 C45 117.6(6) . .
C43 C44 C45 128.8(5) . .
C46 C45 C44 116.6(7) . .
C46 C45 H45 121.7 . .
C44 C45 H45 121.7 . .
C45 C46 C41 115.6(7) . .
C45 C46 H46 122.2 . .
C41 C46 H46 122.2 . .
C48 C47 C38 119.9(6) . .
C48 C47 C52 122.4(6) . .
C38 C47 C52 117.6(6) . .
C49 C48 C47 118.4(8) . .
C49 C48 H48 120.8 . .
C47 C48 H48 120.8 . .
C48 C49 C50 117.4(8) . .
C48 C49 H49 121.3 . .
C50 C49 H49 121.3 . .
C51 C50 C49 124.0(7) . .
C51 C50 C66 115.3(11) . .
C49 C50 C66 120.7(10) . .
C52 C51 C50 118.9(10) . .
C52 C51 H51 120.6 . .
C50 C51 H51 120.6 . .
C51 C52 C47 118.9(9) . .
C51 C52 H52 120.6 . .
C47 C52 H52 120.6 . .
C54 C53 C58 115.9(6) . .
C54 C53 C36 119.6(6) . .
C58 C53 C36 124.4(6) . .
C53 C54 C55 117.4(7) . .
C53 C54 H54 121.3 . .
C55 C54 H54 121.3 . .
C56 C55 C54 127.4(6) . .
C56 C55 H55 116.3 . .
C54 C55 H55 116.3 . .
C57 C56 C55 117.0(6) . .
C57 C56 C67 116.8(7) . .
C55 C56 C67 126.1(7) . .
C56 C57 C58 116.5(7) . .
C56 C57 H57 121.8 . .
C58 C57 H57 121.8 . .
C53 C58 C57 125.6(7) . .
C53 C58 H58 117.2 . .
C57 C58 H58 117.2 . .
C64 C59 C60 115.7(5) . .
C64 C59 C39 120.4(6) . .
C60 C59 C39 124.0(5) . .
C59 C60 C61 122.9(6) . .
C59 C60 H60 118.6 . .
C61 C60 H60 118.6 . .
C62 C61 C60 122.0(7) . .
C62 C61 H61 119.0 . .
C60 C61 H61 119.0 . .
C61 C62 C63 116.6(6) . .
C61 C62 C68 122.9(7) . .
C63 C62 C68 120.6(7) . .
C64 C63 C62 121.6(7) . .
C64 C63 H63 119.2 . .
C62 C63 H63 119.2 . .
C59 C64 C63 121.2(7) . .
C59 C64 H64 119.4 . .
C63 C64 H64 119.4 . .
O10 C65 O9 135.6(6) . .
O10 C65 C44 117.0(6) . .
O9 C65 C44 107.3(6) . .
O11 C66 O12 131.3(11) . .
O11 C66 C50 111.5(14) . .
O12 C66 C50 117.1(11) . .
O11 C66 Zn4 71.5(6) . 2_544
O12 C66 Zn4 59.8(6) . 2_544
C50 C66 Zn4 174.7(8) . 2_544
O13 C67 O14 117.3(8) . .
O13 C67 C56 115.2(9) . .
O14 C67 C56 127.1(10) . .
O15 C68 O16 113.3(8) . .
O15 C68 C62 125.4(9) . .
O16 C68 C62 121.1(8) . .
C70 C69 C74 118.0(5) . .
C70 C69 C93 119.5(5) . .
C74 C69 C93 122.4(6) . .
C69 C70 C71 116.4(5) . .
C69 C70 C81 122.6(6) . .
C71 C70 C81 121.0(5) . .
C70 C71 C72 125.7(5) . .
C70 C71 H71 117.1 . .
C72 C71 H71 117.1 . .
C73 C72 C71 117.9(5) . .
C73 C72 C87 120.2(5) . .
C71 C72 C87 121.8(5) . .
C72 C73 C74 116.4(5) . .
C72 C73 C75 121.2(5) . .
C74 C73 C75 122.2(5) . .
C73 C74 C69 125.5(5) . .
C73 C74 H74 117.2 . .
C69 C74 H74 117.2 . .
C80 C75 C76 124.0(5) . .
C80 C75 C73 119.0(5) . .
C76 C75 C73 116.9(5) . .
C77 C76 C75 117.7(6) . .
C77 C76 H76 121.2 . .
C75 C76 H76 121.2 . .
C76 C77 C78 116.6(6) . .
C76 C77 H77 121.7 . .
C78 C77 H77 121.7 . .
C79 C78 C99 119.7(7) . .
C79 C78 C77 125.8(6) . .
C99 C78 C77 114.5(7) . .
C80 C79 C78 116.2(6) . .
C80 C79 H79 121.9 . .
C78 C79 H79 121.9 . .
C79 C80 C75 119.7(6) . .
C79 C80 H80 120.1 . .
C75 C80 H80 120.1 . .
C86 C81 C70 118.2(7) . .
C86 C81 C82 122.1(6) . .
C70 C81 C82 118.3(7) . .
C83 C82 C81 118.5(9) . .
C83 C82 H82 120.8 . .
C81 C82 H82 120.8 . .
C82 C83 C84 117.1(10) . .
C82 C83 H83 121.5 . .
C84 C83 H83 121.5 . .
C85 C84 C83 124.3(8) . .
C85 C84 C100 120.9(8) . .
C83 C84 C100 113.9(8) . .
C84 C85 C86 122.2(10) . .
C84 C85 H85 118.9 . .
C86 C85 H85 118.9 . .
C81 C86 C85 114.1(10) . .
C81 C86 H86 122.9 . .
C85 C86 H86 122.9 . .
C72 C87 C92 119.2(6) . .
C72 C87 C88 116.6(5) . .
C92 C87 C88 124.2(5) . .
C89 C88 C87 118.4(5) . .
C89 C88 H88 120.8 . .
C87 C88 H88 120.8 . .
C88 C89 C90 115.8(6) . .
C88 C89 H89 122.1 . .
C90 C89 H89 122.1 . .
C89 C90 C91 125.9(5) . .
C89 C90 C101 115.7(7) . .
C91 C90 C101 118.4(6) . .
C92 C91 C90 116.2(5) . .
C92 C91 H91 121.9 . .
C90 C91 H91 121.9 . .
C91 C92 C87 119.3(6) . .
C91 C92 H92 120.3 . .
C87 C92 H92 120.3 . .
C98 C93 C69 120.3(6) . .
C98 C93 C94 120.7(8) . .
C69 C93 C94 117.3(6) . .
C95 C94 C93 116.0(8) . .
C95 C94 H94 122.0 . .
C93 C94 H94 122.0 . .
C94 C95 C96 119.8(8) . .
C94 C95 H95 120.1 . .
C96 C95 H95 120.1 . .
C97 C96 C102 121.3(7) . .
C97 C96 C95 119.7(6) . .
C102 C96 C95 116.9(6) . .
C98 C97 C96 116.7(10) . .
C98 C97 H97 121.7 . .
C96 C97 H97 121.7 . .
C93 C98 C97 122.4(10) . .
C93 C98 H98 118.8 . .
C97 C98 H98 118.8 . .
O17 C99 O18 130.2(6) . .
O17 C99 C78 115.0(8) . .
O18 C99 C78 114.8(7) . .
O19 C100 O20 124.1(9) . .
O19 C100 C84 113.6(9) . .
O20 C100 C84 122.3(9) . .
O19 C100 Zn2 72.8(6) . 2_635
O20 C100 Zn2 51.5(5) . 2_635
C84 C100 Zn2 169.8(8) . 2_635
O22 C101 O21 132.1(6) . .
O22 C101 C90 116.3(6) . .
O21 C101 C90 111.6(7) . .
O24 C102 O23 130.0(5) . .
O24 C102 C96 117.3(6) . .
O23 C102 C96 112.8(6) . .
C108 C103 C104 112.8(13) . .
C108 C103 C109 124.6(12) . .
C104 C103 C109 122.4(10) . .
C103 C104 C105 124.9(14) . .
C103 C104 H104 117.6 . .
C105 C104 H104 117.6 . .
C106 C105 C104 121.0(15) . .
C106 C105 H105 119.5 . .
C104 C105 H105 119.5 . .
C107 C106 C105 111.1(14) . .
C107 C106 C110 124.3(15) . .
C105 C106 C110 122.3(14) . .
C106 C107 C108 128.0(15) . .
C106 C107 H107 116.0 . .
C108 C107 H107 116.0 . .
C103 C108 C107 119.2(16) . .
C103 C108 H108 120.4 . .
C107 C108 H108 120.4 . .
O26 C109 O25 114.4(10) . .
O26 C109 C103 124.4(13) . .
O25 C109 C103 121.1(10) . .
O28 C110 O27 112.2(16) . .
O28 C110 C106 116(2) . .
O27 C110 C106 132(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.785(4) .
Zn1 O21 1.894(5) 2_535
Zn1 O19 1.969(9) 2_635
Zn1 O7 2.017(5) 1_545
O1 C31 1.363(9) .
C1 C7 1.366(8) .
C1 C2 1.410(9) .
C1 C6 1.512(9) .
O32 Zn6 2.390(16) .
Zn2 O2 1.875(5) .
Zn2 O30 2.009(16) .
Zn2 O20 2.014(9) 2_635
Zn2 O22 2.052(7) 2_535
Zn2 O29 2.169(10) .
Zn2 C100 2.554(10) 2_635
O2 C31 1.282(9) .
C2 C3 1.316(8) .
C2 C19 1.603(9) .
Zn3 O4 1.798(7) 1_545
Zn3 O31 1.908(11) .
Zn3 O14 2.047(9) 2_534
Zn3 O6 2.077(6) .
O3 C32 1.22(2) .
C3 C4 1.432(10) .
C3 H3 0.9500 .
Zn4 O26 1.962(7) .
Zn4 O12 1.974(8) 2_544
Zn4 O5 2.118(7) .
Zn4 O11 2.219(12) 2_544
Zn4 O13 2.223(6) 2_534
Zn4 C66 2.280(11) 2_544
Zn4 O14 2.359(9) 2_534
O4 C32 1.213(19) .
O4 Zn3 1.798(7) 1_565
C4 C13 1.345(8) .
C4 C5 1.430(9) .
Zn5 O9 1.753(5) .
Zn5 O17 1.924(5) .
Zn5 O23 1.957(5) 1_455
Zn5 O25 2.103(6) .
O5 C33 1.328(11) .
C5 C6 1.249(7) .
C5 C25 1.616(8) .
Zn6 O10 1.836(4) .
Zn6 O24 1.954(4) 1_455
Zn6 O18 1.972(7) .
Zn6 O15 2.231(6) 1_545
Zn6 O16 2.246(7) 1_545
O6 C33 1.210(11) .
C6 H6 0.9500 .
O7 C34 1.299(7) .
O7 Zn1 2.017(5) 1_565
C7 C8 1.425(10) .
C7 C12 1.475(10) .
O8 C34 1.223(8) .
C8 C9 1.280(9) .
C8 H8 0.9500 .
O9 C65 1.334(9) .
C9 C10 1.415(10) .
C9 H9 0.9500 .
O10 C65 1.303(8) .
C10 C31 1.385(9) .
C10 C11 1.436(10) .
O11 C66 1.218(16) .
O11 Zn4 2.219(12) 2_544
C11 C12 1.245(9) .
C11 H11 0.9500 .
O12 C66 1.266(16) .
O12 Zn4 1.974(8) 2_544
C12 H12 0.9500 .
O13 C67 1.202(12) .
O13 Zn4 2.223(6) 2_534
C13 C14 1.365(12) .
C13 C18 1.380(12) .
O14 C67 1.290(12) .
O14 Zn3 2.047(9) 2_534
O14 Zn4 2.359(9) 2_534
C14 C15 1.306(12) .
C14 H14 0.9500 .
O15 C68 1.178(10) .
O15 Zn6 2.231(6) 1_565
C15 C16 1.370(15) .
C15 H15 0.9500 .
O16 C68 1.250(12) .
O16 Zn6 2.246(7) 1_565
C16 C17 1.368(14) .
C16 C32 1.394(13) .
O17 C99 1.321(10) .
C17 C18 1.248(10) .
C17 H17 0.9500 .
O18 C99 1.357(11) .
C18 H18 0.9500 .
O19 C100 1.325(12) .
O19 Zn1 1.969(9) 2_635
C19 C24 1.395(11) .
C19 C20 1.473(10) .
O20 C100 1.356(12) .
O20 Zn2 2.014(9) 2_635
C20 C21 1.497(9) .
C20 H20 0.9500 .
O21 C101 1.360(9) .
O21 Zn1 1.894(5) 2_535
C21 C22 1.337(10) .
C21 H21 0.9500 .
O22 C101 1.300(10) .
O22 Zn2 2.052(7) 2_535
C22 C23 1.444(12) .
C22 C33 1.615(10) .
O23 C102 1.350(9) .
O23 Zn5 1.957(5) 1_655
C23 C24 1.491(12) .
C23 H23 0.9500 .
O24 C102 1.279(9) .
O24 Zn6 1.954(4) 1_655
C24 H24 0.9500 .
O25 C109 1.227(16) .
C25 C30 1.368(9) .
C25 C26 1.394(9) .
O26 C109 1.195(14) .
C26 C27 1.462(8) .
C26 H26 0.9500 .
O27 C110 1.32(3) .
O27 O28 1.79(2) 2_545
C27 C28 1.391(8) .
C27 H27 0.9500 .
O28 C110 1.29(3) .
O28 O27 1.79(2) 2_545
C28 C29 1.385(9) .
C28 C34 1.545(9) .
C29 C30 1.451(10) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C35 C36 1.377(7) .
C35 C41 1.386(8) .
C35 C40 1.465(8) .
C36 C37 1.275(8) .
C36 C53 1.609(8) .
C37 C38 1.476(8) .
C37 H37 0.9500 .
C38 C47 1.364(8) .
C38 C39 1.409(8) .
C39 C40 1.298(8) .
C39 C59 1.550(8) .
C40 H40 0.9500 .
C41 C46 1.463(11) .
C41 C42 1.462(10) .
C42 C43 1.272(9) .
C42 H42 0.9500 .
C43 C44 1.426(10) .
C43 H43 0.9500 .
C44 C65 1.393(9) .
C44 C45 1.498(10) .
C45 C46 1.243(9) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.340(10) .
C47 C52 1.428(11) .
C48 C49 1.327(11) .
C48 H48 0.9500 .
C49 C50 1.400(14) .
C49 H49 0.9500 .
C50 C51 1.338(13) .
C50 C66 1.457(13) .
C51 C52 1.272(10) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C54 1.369(9) .
C53 C58 1.485(11) .
C54 C55 1.470(9) .
C54 H54 0.9500 .
C55 C56 1.458(11) .
C55 H55 0.9500 .
C56 C57 1.354(11) .
C56 C67 1.631(10) .
C57 C58 1.516(10) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C64 1.370(9) .
C59 C60 1.447(10) .
C60 C61 1.492(9) .
C60 H60 0.9500 .
C61 C62 1.297(10) .
C61 H61 0.9500 .
C62 C63 1.496(12) .
C62 C68 1.564(10) .
C63 C64 1.472(10) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C66 Zn4 2.280(11) 2_544
C69 C70 1.319(8) .
C69 C74 1.382(8) .
C69 C93 1.453(8) .
C70 C71 1.348(9) .
C70 C81 1.467(8) .
C71 C72 1.396(8) .
C71 H71 0.9500 .
C72 C73 1.309(8) .
C72 C87 1.440(7) .
C73 C74 1.365(8) .
C73 C75 1.466(8) .
C74 H74 0.9500 .
C75 C80 1.450(9) .
C75 C76 1.459(9) .
C76 C77 1.340(9) .
C76 H76 0.9500 .
C77 C78 1.519(10) .
C77 H77 0.9500 .
C78 C79 1.402(10) .
C78 C99 1.481(9) .
C79 C80 1.360(9) .
C79 H79 0.9500 .
C80 H80 0.9500 .
C81 C86 1.410(13) .
C81 C82 1.559(12) .
C82 C83 1.346(12) .
C82 H82 0.9500 .
C83 C84 1.449(13) .
C83 H83 0.9500 .
C84 C85 1.358(14) .
C84 C100 1.490(12) .
C85 C86 1.447(12) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 C92 1.440(9) .
C87 C88 1.482(9) .
C88 C89 1.356(8) .
C88 H88 0.9500 .
C89 C90 1.465(9) .
C89 H89 0.9500 .
C90 C91 1.485(10) .
C90 C101 1.504(9) .
C91 C92 1.335(8) .
C91 H91 0.9500 .
C92 H92 0.9500 .
C93 C98 1.341(13) .
C93 C94 1.457(11) .
C94 C95 1.334(11) .
C94 H94 0.9500 .
C95 C96 1.477(12) .
C95 H95 0.9500 .
C96 C97 1.381(14) .
C96 C102 1.438(8) .
C97 C98 1.368(11) .
C97 H97 0.9500 .
C98 H98 0.9500 .
C100 Zn2 2.554(10) 2_635
C103 C108 1.426(15) .
C103 C104 1.432(15) .
C103 C109 1.579(13) .
C104 C105 1.504(15) .
C104 H104 0.9500 .
C105 C106 1.411(16) .
C105 H105 0.9500 .
C106 C107 1.406(16) .
C106 C110 1.555(16) .
C107 C108 1.484(16) .
C107 H107 0.9500 .
C108 H108 0.9500 .
