#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:21:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180423 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/92/7209256.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_7209256
loop_
_publ_author_name
'Sen, Rupam'
'Mal, Dasarath'
'Brandão, Paula'
'Rogez, Guillaume'
'Lin, Zhi'
_publ_section_title
;
 Synthesis, characterization and observation of structural diversities in
 a series of transition metal based furan dicarboxylic acid systems
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2113
_journal_paper_doi               10.1039/c3ce26306a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C48 H63 O64 Zn8'
_chemical_formula_weight         2186.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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                 94.0890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.1775(5)
_cell_length_b                   7.3566(2)
_cell_length_c                   22.1781(5)
_cell_measurement_temperature    296(2)
_cell_volume                     3609.17(15)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Platon (Speck, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'Omega and phi 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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64279
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.25
_diffrn_standards_interval_count 0.5
_diffrn_standards_interval_time  10
_exptl_absorpt_coefficient_mu    2.746
_exptl_absorpt_correction_T_max  0.6097
_exptl_absorpt_correction_T_min  0.4930
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colouless
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2206
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.138
_refine_diff_density_min         -3.550
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(11)
_refine_ls_extinction_coef       0.00162(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         16121
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0903P)²+22.5499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2035
_reflns_number_gt                13803
_reflns_number_total             16121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26306a.txt
_cod_data_source_block           f2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0903P)^2^+22.5499P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0903P)^2^+22.5499P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               7209256
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.34538(4) 0.0227(2) -0.02112(4) 0.0257(3) Uani 1 d . . .
Zn2 Zn 0.16793(4) 0.04320(11) 0.05184(4) 0.0193(2) Uani 1 d . . .
Zn3 Zn 0.09465(4) 0.04250(12) 0.22897(4) 0.0233(3) Uani 1 d . . .
Zn4 Zn -0.08203(4) 0.0091(3) 0.30194(4) 0.0263(2) Uani 1 d . . .
O1 O 0.3578(3) 0.2956(9) -0.0160(3) 0.0394(15) Uani 1 d . . .
O2 O 0.3406(4) -0.2575(8) -0.0204(3) 0.0398(16) Uani 1 d . . .
O3 O 0.3494(4) 0.0121(11) 0.0705(4) 0.0459(18) Uani 1 d . . .
O4 O 0.2781(3) 0.0420(8) -0.0930(3) 0.0252(13) Uani 1 d . . .
O5 O 0.2307(3) 0.0443(11) -0.0107(3) 0.0418(16) Uani 1 d . . .
C6 C 0.2313(4) 0.0420(10) -0.0661(4) 0.0256(15) Uani 1 d . . .
C7 C 0.1721(4) 0.0478(12) -0.1047(4) 0.0343(19) Uani 1 d . . .
O8 O 0.1214(3) 0.0298(8) -0.0761(3) 0.0294(13) Uani 1 d . . .
C9 C 0.0752(4) 0.0199(11) -0.1193(5) 0.0262(18) Uani 1 d . . .
C10 C 0.0977(6) 0.0176(15) -0.1751(6) 0.047(3) Uani 1 d . . .
H10 H 0.0757 0.0070 -0.2122 0.057 Uiso 1 calc R . .
C11 C 0.1617(5) 0.0349(17) -0.1647(5) 0.052(3) Uani 1 d . . .
H11 H 0.1901 0.0367 -0.1936 0.062 Uiso 1 calc R . .
C12 C 0.0140(5) 0.0135(14) -0.1026(5) 0.035(2) Uani 1 d . . .
O13 O -0.0294(4) 0.0113(14) -0.1417(4) 0.045(2) Uani 1 d . . .
O14 O 0.0041(7) 0.099(4) -0.0497(6) 0.040(7) Uani 0.45(4) d P A 1
O14A O 0.0023(7) -0.040(6) -0.0503(8) 0.071(11) Uani 0.55(4) d P A 2
O15 O 0.1642(4) -0.2338(7) 0.0492(5) 0.056(2) Uani 1 d . . .
O16 O 0.0767(3) 0.0386(9) 0.0478(3) 0.0351(14) Uani 1 d . . .
O17 O 0.1657(3) 0.3196(8) 0.0467(5) 0.056(2) Uani 1 d . . .
O18 O 0.2394(3) 0.0366(7) 0.1183(3) 0.0219(12) Uani 1 d . . .
O19 O 0.1575(3) 0.0530(8) 0.1668(3) 0.0307(12) Uani 1 d . . .
C20 C 0.2119(4) 0.0403(9) 0.1661(3) 0.0234(15) Uani 1 d . . .
C21 C 0.2500(4) 0.0358(11) 0.2247(4) 0.0304(17) Uani 1 d . . .
O22 O 0.2228(3) 0.0325(8) 0.2754(3) 0.0295(13) Uani 1 d . . .
C23 C 0.2681(4) 0.0144(10) 0.3209(4) 0.0224(17) Uani 1 d . . .
C24 C 0.3209(5) 0.0003(13) 0.2980(6) 0.040(2) Uani 1 d . . .
H24 H 0.3581 -0.0150 0.3195 0.048 Uiso 1 calc R . .
C25 C 0.3109(5) 0.0125(14) 0.2356(5) 0.043(2) Uani 1 d . . .
H25 H 0.3396 0.0061 0.2071 0.051 Uiso 1 calc R . .
C26 C 0.2500(6) 0.011(2) 0.3862(6) 0.063(4) Uani 1 d . . .
O27 O 0.2903(4) -0.0196(18) 0.4267(4) 0.074(4) Uani 1 d . . .
O28 O 0.1956(4) 0.0327(19) 0.3951(4) 0.097(5) Uani 1 d . . .
O29 O 0.0979(3) 0.0585(10) 0.3201(3) 0.0374(14) Uani 1 d . . .
O30 O 0.0940(4) 0.3194(9) 0.2301(3) 0.0485(17) Uani 1 d . . .
O31 O 0.1043(4) -0.2359(7) 0.2347(3) 0.0420(17) Uani 1 d . . .
O32 O 0.0273(3) 0.0218(11) 0.1562(3) 0.0394(18) Uani 1 d . . .
O33 O -0.0199(3) 0.0330(9) 0.2395(3) 0.0355(14) Uani 1 d U . .
C34 C -0.0192(4) 0.0217(13) 0.1835(4) 0.035(2) Uani 1 d . . .
C35 C -0.0789(5) 0.016(2) 0.1444(5) 0.063(4) Uani 1 d . . .
O36 O -0.1287(3) 0.0117(7) 0.1734(3) 0.0225(12) Uani 1 d . . .
C37 C -0.1747(4) 0.0003(11) 0.1304(5) 0.0248(17) Uani 1 d . . .
C38 C -0.1525(6) -0.0100(15) 0.0743(6) 0.047(3) Uani 1 d . . .
H38 H -0.1747 -0.0171 0.0371 0.056 Uiso 1 calc R . .
C39 C -0.0890(5) -0.0078(14) 0.0845(5) 0.044(2) Uani 1 d . . .
H39 H -0.0604 -0.0201 0.0561 0.052 Uiso 1 calc R . .
C40 C -0.2366(4) -0.0022(12) 0.1478(4) 0.0258(18) Uani 1 d . . .
O41 O -0.2796(5) -0.0143(17) 0.1078(4) 0.091(4) Uani 1 d . . .
O42 O -0.2481(4) 0.0164(13) 0.2005(4) 0.052(2) Uani 1 d . . .
O43 O -0.0811(3) 0.2856(10) 0.3075(4) 0.0416(16) Uani 1 d . . .
O44 O -0.0885(3) -0.2636(10) 0.2886(3) 0.0404(16) Uani 1 d . . .
O45 O -0.1732(3) 0.0192(7) 0.2978(3) 0.0274(13) Uani 1 d . . .
O46 O -0.0916(3) -0.0031(8) 0.4155(3) 0.0309(14) Uani 1 d . . .
O47 O -0.0101(3) -0.0129(8) 0.3682(3) 0.0247(12) Uani 1 d . . .
C48 C -0.0383(5) -0.0107(9) 0.4155(4) 0.030(2) Uani 1 d . . .
C49 C 0.0005(5) -0.0203(13) 0.4744(5) 0.036(2) Uani 1 d . . .
O50 O -0.0269(3) -0.0074(6) 0.5251(3) 0.0214(12) Uani 1 d . . .
C51 C 0.0183(4) -0.0105(8) 0.5710(4) 0.0140(14) Uani 1 d . . .
C52 C 0.0713(5) -0.0202(13) 0.5486(6) 0.039(2) Uani 1 d . . .
H52 H 0.1086 -0.0222 0.5706 0.046 Uiso 1 calc R . .
C53 C 0.0618(5) -0.0270(14) 0.4857(5) 0.045(2) Uani 1 d . . .
H53 H 0.0908 -0.0345 0.4575 0.054 Uiso 1 calc R . .
C54 C 0.0008(5) -0.0076(13) 0.6354(4) 0.0266(18) Uani 1 d . . .
O55 O 0.0410(4) -0.0074(12) 0.6771(4) 0.048(2) Uani 1 d . . .
O56 O -0.0539(4) 0.0102(16) 0.6448(4) 0.075(3) Uani 1 d . . .
Zn5 Zn 0.88721(6) -0.4901(3) -0.06345(6) 0.0704(5) Uani 1 d . . .
Zn6 Zn 0.71001(6) -0.5131(2) 0.00975(6) 0.0599(4) Uani 1 d . . .
Zn7 Zn 0.63726(5) -0.49471(15) 0.18734(5) 0.0356(3) Uani 1 d . . .
Zn8 Zn 0.45996(5) -0.50237(12) 0.25964(5) 0.0254(2) Uani 1 d . . .
O57 O 0.8904(5) -0.7674(18) -0.0583(6) 0.106(4) Uani 1 d . . .
O58 O 0.9774(5) -0.482(2) -0.0608(5) 0.128(6) Uani 1 d . . .
O59 O 0.8911(5) -0.2093(17) -0.0609(5) 0.094(4) Uani 1 d . . .
O60 O 0.8235(4) -0.4885(18) 0.0000(5) 0.100(4) Uani 1 d . . .
O61 O 0.7746(4) -0.5073(13) 0.0802(5) 0.063(3) Uani 1 d . . .
C62 C 0.8262(5) -0.5006(15) 0.0554(5) 0.047(3) Uani 1 d . . .
C63 C 0.8807(3) -0.4941(8) 0.0933(4) 0.0162(14) Uani 1 d . . .
O64 O 0.9350(4) -0.4706(12) 0.0646(4) 0.049(2) Uani 1 d . . .
C65 C 0.9809(5) -0.4669(14) 0.1093(5) 0.035(2) Uani 1 d . . .
C66 C 0.9571(6) -0.483(2) 0.1641(6) 0.057(4) Uani 1 d . . .
H66 H 0.9788 -0.4848 0.2015 0.069 Uiso 1 calc R . .
C67 C 0.8928(5) -0.4956(14) 0.1540(5) 0.041(2) Uani 1 d . . .
H67 H 0.8649 -0.5034 0.1833 0.049 Uiso 1 calc R . .
C68 C 1.0445(4) -0.4517(11) 0.0911(4) 0.0259(17) Uani 1 d . . .
O69 O 1.0840(3) -0.4588(9) 0.1327(3) 0.0319(13) Uani 1 d . . .
O70 O 1.0518(4) -0.438(2) 0.0374(4) 0.106(5) Uani 1 d . . .
O71 O 0.7124(5) -0.7962(15) 0.0072(5) 0.089(3) Uani 1 d . . .
O72 O 0.7007(5) -0.2359(15) 0.0056(4) 0.085(3) Uani 1 d . . .
O73 O 0.7062(4) -0.5188(16) -0.0806(4) 0.087(4) Uani 1 d . . .
O74 O 0.6475(4) -0.5203(12) 0.0724(4) 0.054(2) Uani 1 d . . .
O75 O 0.5660(5) -0.4961(14) 0.1217(5) 0.069(3) Uani 1 d U . .
C76 C 0.5906(5) -0.5046(15) 0.0708(5) 0.044(2) Uani 1 d U . .
C77 C 0.5519(4) -0.4998(13) 0.0157(4) 0.034(2) Uani 1 d . . .
O78 O 0.5819(3) -0.5260(12) -0.0381(3) 0.046(2) Uani 1 d . . .
C79 C 0.5389(6) -0.517(2) -0.0847(6) 0.055(4) Uani 1 d . . .
C80 C 0.4820(6) -0.491(2) -0.0613(6) 0.069(5) Uani 1 d . . .
H80 H 0.4448 -0.4835 -0.0834 0.083 Uiso 1 calc R . .
C81 C 0.4926(5) -0.4777(18) 0.0036(5) 0.056(3) Uani 1 d . . .
H81 H 0.4638 -0.4577 0.0314 0.068 Uiso 1 calc R . .
C82 C 0.5568(4) -0.5336(11) -0.1449(4) 0.0270(18) Uani 1 d . . .
O83 O 0.5156(3) -0.5073(8) -0.1873(3) 0.0317(15) Uani 1 d . . .
O84 O 0.6081(3) -0.5804(11) -0.1543(3) 0.0420(15) Uani 1 d . . .
O85 O 0.6396(4) -0.2184(11) 0.1847(4) 0.063(2) Uani 1 d . . .
O86 O 0.6414(4) -0.7737(11) 0.1969(4) 0.059(2) Uani 1 d . . .
O87 O 0.7275(4) -0.4846(11) 0.1900(4) 0.0482(19) Uani 1 d . . .
O88 O 0.5741(3) -0.4857(8) 0.2498(3) 0.0317(14) Uani 1 d . . .
O89 O 0.5243(4) -0.5005(9) 0.3311(4) 0.0392(17) Uani 1 d . . .
C90 C 0.5762(4) -0.4981(8) 0.3059(4) 0.0202(15) Uani 1 d . . .
C91 C 0.6308(3) -0.5052(7) 0.3442(3) 0.0132(13) Uani 1 d . . .
O92 O 0.6848(3) -0.4923(9) 0.3149(3) 0.0307(14) Uani 1 d . . .
C93 C 0.7306(5) -0.5137(14) 0.3600(5) 0.036(2) Uani 1 d . . .
C94 C 0.7075(6) -0.5353(17) 0.4148(5) 0.048(3) Uani 1 d . . .
H94 H 0.7294 -0.5506 0.4518 0.058 Uiso 1 calc R . .
C95 C 0.6432(5) -0.5297(14) 0.4046(4) 0.041(2) Uani 1 d . . .
H95 H 0.6152 -0.5407 0.4337 0.049 Uiso 1 calc R . .
C96 C 0.7943(5) -0.4862(16) 0.3419(5) 0.040(2) Uani 1 d . . .
O97 O 0.8344(3) -0.5193(8) 0.3835(3) 0.0295(14) Uani 1 d . . .
O98 O 0.8013(3) -0.4382(11) 0.2880(3) 0.0452(17) Uani 1 d . . .
O99 O 0.4608(5) -0.7838(7) 0.2575(4) 0.061(2) Uani 1 d . . .
O100 O 0.4529(4) -0.2237(8) 0.2558(3) 0.0511(19) Uani 1 d . . .
O101 O 0.4570(4) -0.5068(11) 0.1695(3) 0.0460(19) Uani 1 d . . .
O102 O 0.3972(3) -0.5116(9) 0.3216(3) 0.0385(16) Uani 1 d . . .
O103 O 0.3153(4) -0.5078(13) 0.3715(4) 0.062(3) Uani 1 d . . .
C104 C 0.3401(4) -0.5054(10) 0.3210(4) 0.0285(18) Uani 1 d . . .
C105 C 0.3014(3) -0.4946(8) 0.2659(4) 0.0158(14) Uani 1 d . . .
O106 O 0.3317(3) -0.4969(9) 0.2114(3) 0.0314(14) Uani 1 d . . .
C107 C 0.2890(5) -0.4745(12) 0.1653(5) 0.031(2) Uani 1 d . . .
C108 C 0.2318(5) -0.4651(13) 0.1888(5) 0.033(2) Uani 1 d . . .
H108 H 0.1948 -0.4516 0.1668 0.040 Uiso 1 calc R . .
C109 C 0.2415(4) -0.4801(13) 0.2534(4) 0.037(2) Uani 1 d . . .
H109 H 0.2120 -0.4798 0.2811 0.044 Uiso 1 calc R . .
C110 C 0.3065(4) -0.4805(9) 0.1047(4) 0.0214(17) Uani 1 d . . .
O111 O 0.3592(4) -0.5215(14) 0.0949(4) 0.061(3) Uani 1 d . . .
O112 O 0.2649(3) -0.4510(8) 0.0628(3) 0.0289(12) Uani 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'
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 O3 89.2(3) . .
O1 Zn1 O46 90.6(3) . 2_554
O3 Zn1 O46 134.3(3) . 2_554
O1 Zn1 O2 174.1(3) . .
O3 Zn1 O2 87.3(3) . .
O46 Zn1 O2 88.5(3) 2_554 .
O1 Zn1 O4 93.5(2) . .
O3 Zn1 O4 137.5(3) . .
O46 Zn1 O4 88.1(3) 2_554 .
O2 Zn1 O4 92.2(3) . .
O16 Zn2 O5 134.6(3) . .
O16 Zn2 O17 89.7(3) . .
O5 Zn2 O17 88.4(3) . .
O16 Zn2 O15 86.8(3) . .
O5 Zn2 O15 90.7(3) . .
O17 Zn2 O15 174.1(4) . .
O16 Zn2 O18 137.7(3) . .
O5 Zn2 O18 87.7(2) . .
O17 Zn2 O18 94.4(3) . .
O15 Zn2 O18 91.4(3) . .
O29 Zn3 O19 134.4(3) . .
O29 Zn3 O30 85.9(3) . .
O19 Zn3 O30 88.7(3) . .
O29 Zn3 O31 90.0(3) . .
O19 Zn3 O31 90.3(3) . .
O30 Zn3 O31 173.2(4) . .
O29 Zn3 O32 137.5(3) . .
O19 Zn3 O32 88.1(3) . .
O30 Zn3 O32 94.4(3) . .
O31 Zn3 O32 92.3(3) . .
O45 Zn4 O33 133.8(3) . .
O45 Zn4 O44 88.2(2) . .
O33 Zn4 O44 91.8(3) . .
O45 Zn4 O43 88.4(2) . .
O33 Zn4 O43 87.2(3) . .
O44 Zn4 O43 174.2(3) . .
O45 Zn4 O47 138.1(3) . .
O33 Zn4 O47 88.1(3) . .
O44 Zn4 O47 93.9(2) . .
O43 Zn4 O47 91.8(3) . .
C6 O4 Zn1 102.0(5) . .
C6 O5 Zn2 137.6(6) . .
O5 C6 O4 123.6(8) . .
O5 C6 C7 119.5(8) . .
O4 C6 C7 116.9(7) . .
O8 C7 C11 112.0(9) . .
O8 C7 C6 116.9(8) . .
C11 C7 C6 129.8(9) . .
C7 O8 C9 106.8(8) . .
O8 C9 C10 109.5(9) . .
O8 C9 C12 120.1(9) . .
C10 C9 C12 130.4(10) . .
C9 C10 C11 106.1(10) . .
C9 C10 H10 127.0 . .
C11 C10 H10 127.0 . .
C7 C11 C10 105.4(10) . .
C7 C11 H11 127.3 . .
C10 C11 H11 127.3 . .
O13 C12 O14A 115.6(12) . .
O13 C12 O14 116.1(11) . .
O14A C12 O14 45.5(13) . .
O13 C12 C9 121.2(10) . .
O14A C12 C9 120.4(12) . .
O14 C12 C9 114.9(11) . .
C20 O18 Zn2 101.9(5) . .
C20 O19 Zn3 137.6(5) . .
O19 C20 O18 123.6(8) . .
O19 C20 C21 119.4(7) . .
O18 C20 C21 116.9(7) . .
O22 C21 C25 110.8(9) . .
O22 C21 C20 118.5(8) . .
C25 C21 C20 130.2(8) . .
C21 O22 C23 105.9(7) . .
C24 C23 O22 110.3(9) . .
C24 C23 C26 131.8(10) . .
O22 C23 C26 117.9(9) . .
C23 C24 C25 107.3(10) . .
C23 C24 H24 126.4 . .
C25 C24 H24 126.4 . .
C21 C25 C24 105.7(10) . .
C21 C25 H25 127.1 . .
C24 C25 H25 127.1 . .
O27 C26 O28 124.4(12) . .
O27 C26 C23 117.7(11) . .
O28 C26 C23 117.9(11) . .
C34 O32 Zn3 101.3(7) . .
C34 O33 Zn4 137.1(6) . .
O32 C34 O33 124.0(10) . .
O32 C34 C35 116.2(9) . .
O33 C34 C35 119.7(9) . .
O36 C35 C39 113.2(11) . .
O36 C35 C34 116.3(9) . .
C39 C35 C34 129.9(10) . .
C35 O36 C37 105.8(8) . .
O36 C37 C38 110.0(9) . .
O36 C37 C40 119.6(9) . .
C38 C37 C40 130.4(10) . .
C37 C38 C39 105.8(11) . .
C37 C38 H38 127.1 . .
C39 C38 H38 127.1 . .
C35 C39 C38 104.8(10) . .
C35 C39 H39 127.6 . .
C38 C39 H39 127.6 . .
O42 C40 O41 118.8(10) . .
O42 C40 C37 121.3(9) . .
O41 C40 C37 119.8(10) . .
C48 O46 Zn1 136.4(7) . 2_455
C48 O47 Zn4 100.7(6) . .
O46 C48 O47 123.8(10) . .
O46 C48 C49 120.5(8) . .
O47 C48 C49 115.7(9) . .
O50 C49 C53 111.1(9) . .
O50 C49 C48 117.7(9) . .
C53 C49 C48 131.0(9) . .
C49 O50 C51 105.9(7) . .
C52 C51 O50 110.2(8) . .
C52 C51 C54 131.3(9) . .
O50 C51 C54 118.5(7) . .
C51 C52 C53 107.8(10) . .
C51 C52 H52 126.1 . .
C53 C52 H52 126.1 . .
C49 C53 C52 105.1(10) . .
C49 C53 H53 127.5 . .
C52 C53 H53 127.5 . .
O55 C54 O56 122.1(10) . .
O55 C54 C51 119.2(9) . .
O56 C54 C51 118.5(9) . .
O58 Zn5 O57 89.9(5) . .
O58 Zn5 O60 135.4(4) . .
O57 Zn5 O60 89.4(5) . .
O58 Zn5 O59 85.9(5) . .
O57 Zn5 O59 173.7(5) . .
O60 Zn5 O59 90.2(5) . .
O58 Zn5 O103 137.7(4) . 2_544
O57 Zn5 O103 93.1(4) . 2_544
O60 Zn5 O103 86.8(4) . 2_544
O59 Zn5 O103 93.1(4) . 2_544
O73 Zn6 O74 134.6(4) . .
O73 Zn6 O61 138.0(4) . .
O74 Zn6 O61 87.3(3) . .
O73 Zn6 O72 88.8(4) . .
O74 Zn6 O72 89.1(4) . .
O61 Zn6 O72 94.4(4) . .
O73 Zn6 O71 87.2(5) . .
O74 Zn6 O71 90.7(4) . .
O61 Zn6 O71 91.4(4) . .
O72 Zn6 O71 174.3(5) . .
O87 Zn7 O85 86.3(3) . .
O87 Zn7 O88 135.5(3) . .
O85 Zn7 O88 90.5(3) . .
O87 Zn7 O86 89.8(3) . .
O85 Zn7 O86 174.4(4) . .
O88 Zn7 O86 89.4(3) . .
O87 Zn7 O75 137.1(4) . .
O85 Zn7 O75 90.3(4) . .
O88 Zn7 O75 87.2(3) . .
O86 Zn7 O75 95.4(4) . .
O101 Zn8 O102 134.7(3) . .
O101 Zn8 O89 138.0(3) . .
O102 Zn8 O89 87.1(3) . .
O101 Zn8 O100 88.7(3) . .
O102 Zn8 O100 90.4(3) . .
O89 Zn8 O100 94.1(3) . .
O101 Zn8 O99 87.7(3) . .
O102 Zn8 O99 89.4(3) . .
O89 Zn8 O99 91.0(3) . .
O100 Zn8 O99 174.9(4) . .
C62 O60 Zn5 134.0(8) . .
C62 O61 Zn6 105.5(8) . .
O60 C62 O61 116.3(10) . .
O60 C62 C63 124.5(10) . .
O61 C62 C63 119.1(10) . .
C67 C63 O64 109.5(8) . .
C67 C63 C62 133.3(9) . .
O64 C63 C62 117.0(8) . .
C65 O64 C63 106.9(8) . .
C66 C65 O64 109.2(10) . .
C66 C65 C68 132.7(10) . .
O64 C65 C68 118.1(9) . .
C65 C66 C67 108.1(11) . .
C65 C66 H66 125.9 . .
C67 C66 H66 125.9 . .
C63 C67 C66 106.2(9) . .
C63 C67 H67 126.9 . .
C66 C67 H67 126.9 . .
O70 C68 O69 126.9(9) . .
O70 C68 C65 117.6(9) . .
O69 C68 C65 115.4(8) . .
C76 O74 Zn6 135.0(7) . .
C76 O75 Zn7 105.5(8) . .
O74 C76 O75 117.6(9) . .
O74 C76 C77 123.8(10) . .
O75 C76 C77 118.5(10) . .
C81 C77 O78 111.3(9) . .
C81 C77 C76 133.7(10) . .
O78 C77 C76 115.0(9) . .
C79 O78 C77 106.6(8) . .
O78 C79 C80 109.0(11) . .
O78 C79 C82 118.8(10) . .
C80 C79 C82 132.2(12) . .
C79 C80 C81 106.8(11) . .
C79 C80 H80 126.6 . .
C81 C80 H80 126.6 . .
C77 C81 C80 106.2(10) . .
C77 C81 H81 126.9 . .
C80 C81 H81 126.9 . .
O84 C82 O83 122.9(9) . .
O84 C82 C79 120.6(9) . .
O83 C82 C79 116.4(9) . .
C90 O88 Zn7 134.2(6) . .
C90 O89 Zn8 104.7(6) . .
O88 C90 O89 116.9(8) . .
O88 C90 C91 124.6(8) . .
O89 C90 C91 118.5(8) . .
C95 C91 O92 110.2(7) . .
C95 C91 C90 133.8(8) . .
O92 C91 C90 115.9(7) . .
C93 O92 C91 105.3(8) . .
C94 C93 O92 110.9(11) . .
C94 C93 C96 132.1(11) . .
O92 C93 C96 116.5(9) . .
C93 C94 C95 106.9(10) . .
C93 C94 H94 126.6 . .
C95 C94 H94 126.6 . .
C91 C95 C94 106.7(8) . .
C91 C95 H95 126.6 . .
C94 C95 H95 126.6 . .
O97 C96 O98 128.2(10) . .
O97 C96 C93 114.0(10) . .
O98 C96 C93 117.8(10) . .
C104 O102 Zn8 136.6(6) . .
C104 O103 Zn5 104.5(7) . 2_445
O102 C104 O103 118.7(8) . .
O102 C104 C105 123.0(8) . .
O103 C104 C105 118.3(8) . .
C109 C105 O106 110.2(8) . .
C109 C105 C104 134.4(8) . .
O106 C105 C104 115.4(7) . .
C107 O106 C105 107.0(7) . .
O106 C107 C108 109.0(9) . .
O106 C107 C110 119.1(9) . .
C108 C107 C110 131.6(10) . .
C107 C108 C109 107.0(9) . .
C107 C108 H108 126.5 . .
C109 C108 H108 126.5 . .
C105 C109 C108 106.7(8) . .
C105 C109 H109 126.6 . .
C108 C109 H109 126.6 . .
O111 C110 O112 123.6(9) . .
O111 C110 C107 119.7(9) . .
O112 C110 C107 116.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.028(7) .
Zn1 O3 2.028(8) .
Zn1 O46 2.057(7) 2_554
Zn1 O2 2.064(6) .
Zn1 O4 2.109(6) .
Zn2 O16 2.019(7) .
Zn2 O5 2.034(6) .
Zn2 O17 2.037(6) .
Zn2 O15 2.040(5) .
Zn2 O18 2.086(7) .
Zn3 O29 2.020(6) .
Zn3 O19 2.031(6) .
Zn3 O30 2.037(7) .
Zn3 O31 2.062(5) .
Zn3 O32 2.124(8) .
Zn4 O45 2.019(7) .
Zn4 O33 2.029(6) .
Zn4 O44 2.032(7) .
Zn4 O43 2.038(7) .
Zn4 O47 2.096(7) .
O4 C6 1.232(11) .
O5 C6 1.230(10) .
C6 C7 1.518(11) .
C7 O8 1.336(12) .
C7 C11 1.337(14) .
O8 C9 1.355(12) .
C9 C10 1.365(17) .
C9 C12 1.432(14) .
C10 C11 1.427(16) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 O13 1.249(13) .
C12 O14A 1.27(2) .
C12 O14 1.36(2) .
O18 C20 1.260(10) .
O19 C20 1.212(10) .
C20 C21 1.499(12) .
C21 O22 1.314(11) .
C21 C25 1.365(15) .
O22 C23 1.380(11) .
C23 C24 1.313(16) .
C23 C26 1.531(15) .
C24 C25 1.388(15) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 O27 1.239(16) .
C26 O28 1.248(17) .
O32 C34 1.234(12) .
O33 C34 1.245(11) .
C34 C35 1.531(15) .
C35 O36 1.318(13) .
C35 C39 1.341(16) .
O36 C37 1.351(12) .
C37 C38 1.373(17) .
C37 C40 1.452(14) .
C38 C39 1.409(16) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 O42 1.222(13) .
C40 O41 1.258(13) .
O46 C48 1.183(12) .
O46 Zn1 2.057(7) 2_455
O47 C48 1.258(11) .
C48 C49 1.514(14) .
C49 O50 1.319(12) .
C49 C53 1.365(16) .
O50 C51 1.378(10) .
C51 C52 1.312(15) .
C51 C54 1.507(12) .
C52 C53 1.397(15) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 O55 1.238(13) .
C54 O56 1.252(14) .
Zn5 O58 1.997(10) .
Zn5 O57 2.044(13) .
Zn5 O60 2.064(12) .
Zn5 O59 2.068(12) .
Zn5 O103 2.072(9) 2_544
Zn6 O73 1.999(9) .
Zn6 O74 2.031(9) .
Zn6 O61 2.043(10) .
Zn6 O72 2.052(11) .
Zn6 O71 2.084(11) .
Zn7 O87 1.999(8) .
Zn7 O85 2.034(8) .
Zn7 O88 2.041(8) .
Zn7 O86 2.065(8) .
Zn7 O75 2.071(10) .
Zn8 O101 1.995(8) .
Zn8 O102 2.025(8) .
Zn8 O89 2.056(9) .
Zn8 O100 2.058(6) .
Zn8 O99 2.071(5) .
O60 C62 1.228(15) .
O61 C62 1.306(15) .
C62 C63 1.423(12) .
C63 C67 1.355(12) .
C63 O64 1.411(11) .
O64 C65 1.368(13) .
C65 C66 1.365(17) .
C65 C68 1.499(14) .
C66 C67 1.430(17) .
C66 H66 0.9300 .
C67 H67 0.9300 .
C68 O70 1.216(12) .
C68 O69 1.229(12) .
O74 C76 1.267(13) .
O75 C76 1.287(15) .
C76 C77 1.443(12) .
C77 C81 1.333(13) .
C77 O78 1.420(12) .
O78 C79 1.357(15) .
C79 C80 1.411(18) .
C79 C82 1.425(15) .
C80 C81 1.446(16) .
C80 H80 0.9300 .
C81 H81 0.9300 .
C82 O84 1.221(11) .
C82 O83 1.278(12) .
O88 C90 1.244(11) .
O89 C90 1.315(12) .
C90 C91 1.429(10) .
C91 C95 1.361(11) .
C91 O92 1.405(10) .
O92 C93 1.381(14) .
C93 C94 1.361(17) .
C93 C96 1.510(16) .
C94 C95 1.429(16) .
C94 H94 0.9300 .
C95 H95 0.9300 .
C96 O97 1.258(13) .
C96 O98 1.268(13) .
O102 C104 1.267(11) .
O103 C104 1.284(14) .
O103 Zn5 2.072(9) 2_445
C104 C105 1.445(10) .
C105 C109 1.341(11) .
C105 O106 1.425(11) .
O106 C107 1.354(13) .
C107 C108 1.406(15) .
C107 C110 1.426(14) .
C108 C109 1.437(14) .
C108 H108 0.9300 .
C109 H109 0.9300 .
C110 O111 1.243(12) .
C110 O112 1.279(11) .
