# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1039561'
_audit_update_record             
;
2015-09-08 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 O27 Zn5'
_chemical_formula_weight         1227.50

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4446(18)
_cell_length_b                   27.372(4)
_cell_length_c                   14.877(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.291(7)
_cell_angle_gamma                90.00
_cell_volume                     4082.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5412
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_exptl_absorpt_coefficient_mu    3.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Rigaku Mercury2 (2x2 bin mode) SCXMini: Fixed Chi 2 circle
;
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42630
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9371
_reflns_number_gt                5859
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
Within the guest and coordinated water molecules, the O-H bond distance has been restrained to 0.90(1) A and the H...H separation haas been fixed at 1.47(2) A.
;
_vrf_PLAT112_Compound4           
;
PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem...          B Check 
RESPONSE: There is pseduo symmetry in this model. Use of the ADDSYM routine within PLATON shows that P2(1)/c is the correct space group. However, it is possible to solve the crystal with a smaller unit cell, namely a = 7.8173(16) A, b = 27.317(5) A, c = 10.203(2) A, beta = 110.703(1). This smaller unit cell has half the number of atoms in the asymmetric unit, however the carboxylate arm of one methoxyisophthalate ligand is disordered over two sites - one that bridges Zn5 clusters on two different 'strips' within the sheet and one that doesn't. Given that this model is ambiguous as to the dimensionality of the coordination framework, we have opted to use the model with larger ('lower' symmetry) unit cell that provides an ordered and definite model of the coordination framework.
;
_vrf_PLAT201_Compound4           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
RESPONSE: The methyl groups of two of the methoxyisophthalate ligands are disordered over two sites. These carbon atoms have been modelled over two sites with complementary site occupation factors, and these partial occupancy atoms have been refined with isotropic thermal displacement parameters.
;
_vrf_PLAT420_Compound4           
;
PROBLEM: D-H Without Acceptor        O2H    -   H2H    ..     Please Check 
RESPONSE: The hydroxide anion in question (O2H and H2H) is bound to three Zn centres, and the hydrogen atom (a peak of electron density corresponding to the H atom is visible) was included at it's geometrically estimated position. There are no hydrogen bond acceptors nearby to interact with it. The nearest potential hydrogen bond acceptor is a water molecule approximately 4.2 A away and it acts as a hydrogen bond donor to two carboxylate groups that are bound to two of the same Zn centres as O2H.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0556P)²+4.4765P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9371
_refine_ls_number_parameters     652
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.8789(5) 0.10309(19) 1.2927(3) 0.0213(10) Uani 1 1 d . . .
C2 C 0.8192(5) 0.12905(19) 1.3601(3) 0.0219(11) Uani 1 1 d . . .
C3 C 0.7705(4) 0.10245(18) 1.4231(3) 0.0193(10) Uani 1 1 d . . .
H3 H 0.7786 0.0679 1.4254 0.023 Uiso 1 1 calc R . .
C4 C 0.7105(5) 0.12632(18) 1.4823(3) 0.0203(10) Uani 1 1 d . . .
C5 C 0.6499(4) 0.09835(18) 0.5452(3) 0.0179(10) Uani 1 1 d . . .
C6 C 0.7006(5) 0.17742(19) 1.4803(4) 0.0271(12) Uani 1 1 d . . .
H6 H 0.6603 0.1939 1.5216 0.033 Uiso 1 1 calc R . .
C7 C 0.7497(6) 0.2037(2) 1.4179(4) 0.0349(13) Uani 1 1 d . . .
C8 C 0.8073(5) 0.17907(19) 1.3568(4) 0.0285(12) Uani 1 1 d . . .
H8 H 0.8385 0.1970 1.3125 0.034 Uiso 1 1 calc R . .
C9 C 0.6775(9) 0.2804(2) 1.4633(6) 0.069(3) Uani 1 1 d . . .
H9A H 0.5846 0.2694 1.4481 0.104 Uiso 1 1 calc R . .
H9B H 0.6798 0.3153 1.4488 0.104 Uiso 1 1 calc R . .
H9C H 0.7206 0.2752 1.5301 0.104 Uiso 1 1 calc R . .
C10 C 0.5898(4) 0.09071(19) 1.1044(3) 0.0191(10) Uani 1 1 d . . .
C11 C 0.5228(5) 0.11673(19) 1.1674(3) 0.0208(10) Uani 1 1 d . . .
C12 C 0.4826(4) 0.09123(18) 1.2343(3) 0.0194(10) Uani 1 1 d . . .
H12 H 0.5009 0.0573 1.2426 0.023 Uiso 1 1 calc R . .
C13 C 0.4154(5) 0.11507(18) 1.2897(3) 0.0210(10) Uani 1 1 d . . .
C14 C 0.3744(5) 0.08753(18) 1.3647(3) 0.0205(10) Uani 1 1 d . . .
C15 C 0.3879(6) 0.16483(19) 1.2770(4) 0.0295(12) Uani 1 1 d . . .
H15 H 0.3389 0.1811 1.3130 0.035 Uiso 1 1 calc R . .
C16 C 0.4327(6) 0.1904(2) 1.2109(4) 0.0344(13) Uani 1 1 d . A .
C17 C 0.4996(5) 0.1664(2) 1.1553(4) 0.0291(12) Uani 1 1 d . . .
H17 H 0.5289 0.1839 1.1095 0.035 Uiso 1 1 calc R . .
C18A C 0.501(2) 0.2679(5) 1.1649(12) 0.029(5) Uiso 0.43(3) 1 d P A 1
H18A H 0.5929 0.2604 1.2017 0.044 Uiso 0.43(3) 1 calc PR A 1
H18B H 0.4849 0.3030 1.1685 0.044 Uiso 0.43(3) 1 calc PR A 1
H18C H 0.4894 0.2586 1.0995 0.044 Uiso 0.43(3) 1 calc PR A 1
C18B C 0.4424(16) 0.2683(4) 1.1385(9) 0.027(3) Uiso 0.57(3) 1 d P A 2
H18D H 0.5400 0.2694 1.1547 0.041 Uiso 0.57(3) 1 calc PR A 2
H18E H 0.4073 0.3014 1.1391 0.041 Uiso 0.57(3) 1 calc PR A 2
H18F H 0.4073 0.2541 1.0759 0.041 Uiso 0.57(3) 1 calc PR A 2
C19 C 0.8677(4) 0.08021(18) 0.8599(3) 0.0178(10) Uani 1 1 d . . .
C20 C 0.9127(4) 0.10850(18) 0.7882(3) 0.0175(10) Uani 1 1 d . . .
C21 C 0.9749(4) 0.08426(19) 0.7296(3) 0.0203(10) Uani 1 1 d . . .
H21 H 0.9886 0.0500 0.7349 0.024 Uiso 1 1 calc R . .
C22 C 1.0165(5) 0.11067(18) 0.6637(3) 0.0205(10) Uani 1 1 d . . .
C23 C 1.0783(5) 0.08497(19) 0.5976(3) 0.0204(10) Uani 1 1 d . . .
C24 C 1.0043(5) 0.16087(19) 0.6591(4) 0.0278(12) Uani 1 1 d . . .
H24 H 1.0368 0.1788 0.6154 0.033 Uiso 1 1 calc R . .
C25 C 0.9446(6) 0.1849(2) 0.7187(4) 0.0370(14) Uani 1 1 d . B .
C26 C 0.8951(5) 0.15862(19) 0.7818(4) 0.0271(12) Uani 1 1 d . . .
H26 H 0.8495 0.1749 0.8201 0.033 Uiso 1 1 calc R . .
C27A C 1.0285(19) 0.2625(4) 0.6840(12) 0.028(4) Uiso 0.47(3) 1 d P B 1
H27A H 1.1186 0.2513 0.7168 0.042 Uiso 0.47(3) 1 calc PR B 1
H27B H 1.0207 0.2975 0.6956 0.042 Uiso 0.47(3) 1 calc PR B 1
H27C H 1.0117 0.2569 0.6166 0.042 Uiso 0.47(3) 1 calc PR B 1
C27B C 0.9705(18) 0.2633(4) 0.6542(10) 0.030(4) Uiso 0.53(3) 1 d P B 2
H27D H 1.0679 0.2616 0.6685 0.045 Uiso 0.53(3) 1 calc PR B 2
H27E H 0.9433 0.2973 0.6582 0.045 Uiso 0.53(3) 1 calc PR B 2
H27F H 0.9302 0.2509 0.5907 0.045 Uiso 0.53(3) 1 calc PR B 2
C28 C 0.4341(5) 0.11010(18) 0.8291(3) 0.0197(10) Uani 1 1 d . . .
C29 C 0.3450(5) 0.13637(18) 0.8765(3) 0.0194(10) Uani 1 1 d . . .
C30 C 0.2862(4) 0.10920(18) 0.9333(3) 0.0187(10) Uani 1 1 d . . .
H30 H 0.3022 0.0751 0.9413 0.022 Uiso 1 1 calc R . .
C31 C 0.2036(5) 0.13293(19) 0.9781(3) 0.0212(11) Uani 1 1 d . . .
C32 C 1.1317(5) 0.10426(18) 1.0343(3) 0.0192(10) Uani 1 1 d . . .
C33 C 0.1826(5) 0.18310(19) 0.9686(4) 0.0266(12) Uani 1 1 d . . .
H33 H 0.1279 0.1991 1.0008 0.032 Uiso 1 1 calc R . .
C34 C 0.2422(6) 0.20946(18) 0.9116(4) 0.0308(12) Uani 1 1 d . . .
C35 C 0.3209(5) 0.18541(19) 0.8633(4) 0.0273(12) Uani 1 1 d . . .
H35 H 0.3575 0.2031 0.8214 0.033 Uiso 1 1 calc R . .
C36 C 0.1409(8) 0.2841(2) 0.9384(6) 0.063(2) Uani 1 1 d . . .
H36A H 0.0538 0.2679 0.9221 0.095 Uiso 1 1 calc R . .
H36B H 0.1300 0.3179 0.9154 0.095 Uiso 1 1 calc R . .
H36C H 0.1788 0.2842 1.0065 0.095 Uiso 1 1 calc R . .
O1 O 0.8829(4) 0.05756(14) 1.2912(3) 0.0360(9) Uani 1 1 d . . .
O1H O 0.3909(3) 0.03769(12) 0.5767(2) 0.0198(7) Uani 1 1 d . . .
H1H H 0.3577 0.0122 0.6128 0.024 Uiso 1 1 calc R . .
O1W O 0.1432(3) 0.01146(12) 0.4084(2) 0.0217(7) Uani 1 1 d D . .
O2 O 0.9225(4) 0.12914(13) 1.2377(2) 0.0282(8) Uani 1 1 d . . .
O2H O 0.8754(3) 0.03651(12) 1.0689(2) 0.0188(7) Uani 1 1 d . . .
H2H H 0.8482 0.0115 1.1089 0.023 Uiso 1 1 calc R . .
O2W O 0.6342(3) 0.03102(13) 0.7391(2) 0.0254(8) Uani 1 1 d D . .
O3 O 0.6564(3) 0.05189(12) 0.5454(2) 0.0213(7) Uani 1 1 d . . .
O3W O 0.6492(3) -0.00259(12) 0.9175(2) 0.0208(7) Uani 1 1 d D . .
O4 O 0.5922(4) 0.12174(13) 0.5956(2) 0.0274(8) Uani 1 1 d . . .
O4W O 1.1345(3) 0.04424(13) 1.2316(2) 0.0250(8) Uani 1 1 d D . .
O5 O 0.7463(5) 0.25345(15) 1.4095(4) 0.0598(15) Uani 1 1 d . . .
O5W O 0.6880(4) -0.01176(15) 1.2709(3) 0.0317(9) Uani 1 1 d D . .
O6 O 0.5830(3) 0.04461(13) 1.0956(2) 0.0228(8) Uani 1 1 d . . .
O7 O 0.6517(3) 0.11585(13) 1.0585(2) 0.0257(8) Uani 1 1 d . . .
O8 O 0.4158(3) 0.04407(12) 1.3809(2) 0.0213(7) Uani 1 1 d . . .
O9 O 0.2990(3) 0.10813(13) 1.4049(2) 0.0249(8) Uani 1 1 d . . .
O10 O 0.4032(6) 0.23929(15) 1.2041(4) 0.0624(15) Uani 1 1 d . . .
O11 O 0.9096(3) 0.03649(12) 0.8765(2) 0.0196(7) Uani 1 1 d . . .
O12 O 0.7902(3) 0.10076(12) 0.8988(2) 0.0221(7) Uani 1 1 d . . .
O13 O 1.0684(3) 0.03993(13) 0.5850(2) 0.0246(8) Uani 1 1 d . . .
O14 O 1.1416(3) 0.11190(13) 0.5540(2) 0.0250(8) Uani 1 1 d . . .
O15 O 0.9274(6) 0.23450(15) 0.7193(4) 0.0631(16) Uani 1 1 d . . .
O16 O 0.5047(3) 0.07613(13) 0.8693(2) 0.0262(8) Uani 1 1 d . . .
O17 O 0.4277(3) 0.12376(13) 0.7455(2) 0.0250(8) Uani 1 1 d . . .
O18 O 1.1411(3) 0.05807(12) 1.0351(2) 0.0210(7) Uani 1 1 d . . .
O19 O 1.0618(3) 0.12737(12) 1.0767(2) 0.0233(8) Uani 1 1 d . . .
O20 O 0.2285(5) 0.25858(15) 0.8961(3) 0.0507(13) Uani 1 1 d . . .
Zn1 Zn 0.5000 0.0000 0.5000 0.01759(17) Uani 1 2 d S . .
Zn2 Zn 0.22967(5) 0.06717(2) 0.49057(4) 0.02102(14) Uani 1 1 d . . .
Zn3 Zn 0.50851(6) 0.08203(2) 0.67315(4) 0.02187(14) Uani 1 1 d . . .
Zn4 Zn 1.0000 0.0000 1.0000 0.01682(17) Uani 1 2 d S . .
Zn5 Zn 0.98310(6) 0.08564(2) 1.15603(4) 0.02122(14) Uani 1 1 d . . .
Zn6 Zn 0.69642(5) 0.06403(2) 0.97738(4) 0.01979(14) Uani 1 1 d . . .
H1A H 0.204(3) -0.0113(13) 0.435(3) 0.030 Uiso 1 1 d D . .
H1B H 0.0618(19) -0.0014(15) 0.402(4) 0.030 Uiso 1 1 d D . .
H2B H 0.632(5) 0.0224(16) 0.7966(14) 0.030 Uiso 1 1 d D . .
H5A H 0.762(3) 0.0069(16) 1.288(3) 0.030 Uiso 1 1 d D . .
H5B H 0.641(4) -0.0035(17) 1.2125(16) 0.030 Uiso 1 1 d D . .
H2A H 0.617(5) 0.0048(11) 0.701(2) 0.030 Uiso 1 1 d D . .
H3A H 0.571(3) -0.0168(17) 0.915(4) 0.030 Uiso 1 1 d D . .
H3B H 0.714(3) -0.025(2) 0.935(4) 0.030 Uiso 1 1 d D . .
H4A H 1.132(5) 0.0332(15) 1.2881(16) 0.030 Uiso 1 1 d D . .
H4B H 1.134(5) 0.0183(11) 1.194(3) 0.030 Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.247(6) . ?
C1 O2 1.263(6) . ?
C1 C2 1.499(7) . ?
C2 C8 1.374(7) . ?
C2 C3 1.391(7) . ?
C3 C4 1.381(6) . ?
C3 H3 0.9500 . ?
C4 C6 1.402(7) . ?
C4 C5 1.481(6) 1_556 ?
C5 O4 1.261(6) . ?
C5 O3 1.273(6) . ?
C5 C4 1.481(6) 1_554 ?
C6 C7 1.381(7) . ?
C6 H6 0.9500 . ?
C7 O5 1.367(7) . ?
C7 C8 1.396(7) . ?
C8 H8 0.9500 . ?
C9 O5 1.424(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 O7 1.267(6) . ?
C10 O6 1.269(6) . ?
C10 C11 1.498(6) . ?
C10 Zn6 2.555(5) . ?
C11 C12 1.374(7) . ?
C11 C17 1.385(7) . ?
C12 C13 1.387(6) . ?
C12 H12 0.9500 . ?
C13 C15 1.394(7) . ?
C13 C14 1.504(7) . ?
C14 O9 1.249(6) . ?
C14 O8 1.266(6) . ?
C15 C16 1.391(7) . ?
C15 H15 0.9500 . ?
C16 O10 1.370(7) . ?
C16 C17 1.388(7) . ?
C17 H17 0.9500 . ?
C18A O10 1.531(15) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B O10 1.406(10) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19 O12 1.253(5) . ?
C19 O11 1.275(6) . ?
C19 C20 1.497(6) . ?
C20 C26 1.384(7) . ?
C20 C21 1.393(6) . ?
C21 C22 1.383(7) . ?
C21 H21 0.9500 . ?
C22 C24 1.380(7) . ?
C22 C23 1.494(7) . ?
C23 O13 1.247(6) . ?
C23 O14 1.282(6) . ?
C23 Zn2 2.586(5) 1_655 ?
C24 C25 1.385(7) . ?
C24 H24 0.9500 . ?
C25 O15 1.368(7) . ?
C25 C26 1.393(7) . ?
C26 H26 0.9500 . ?
C27A O15 1.514(13) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B O15 1.417(11) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28 O16 1.232(6) . ?
C28 O17 1.283(6) . ?
C28 C29 1.499(6) . ?
C29 C35 1.370(7) . ?
C29 C30 1.391(6) . ?
C30 C31 1.391(6) . ?
C30 H30 0.9500 . ?
C31 C33 1.392(7) . ?
C31 C32 1.494(7) 1_455 ?
C32 O19 1.261(5) . ?
C32 O18 1.268(6) . ?
C32 C31 1.494(7) 1_655 ?
C33 C34 1.386(7) . ?
C33 H33 0.9500 . ?
C34 O20 1.365(6) . ?
C34 C35 1.399(7) . ?
C35 H35 0.9500 . ?
C36 O20 1.430(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O1 Zn5 2.629(4) . ?
O1H Zn2 1.979(3) . ?
O1H Zn3 2.013(3) . ?
O1H Zn1 2.096(3) . ?
O1H H1H 1.0000 . ?
O1W Zn2 2.004(3) . ?
O1W H1A 0.897(10) . ?
O1W H1B 0.900(10) . ?
O2 Zn5 1.931(3) . ?
O2H Zn5 1.984(3) . ?
O2H Zn6 2.119(3) . ?
O2H Zn4 2.119(3) . ?
O2H H2H 1.0000 . ?
O2W Zn3 1.978(4) . ?
O2W H2B 0.895(10) . ?
O2W H2A 0.896(10) . ?
O3 Zn1 2.127(3) . ?
O3W Zn6 2.029(3) . ?
O3W H3A 0.899(10) . ?
O3W H3B 0.90(4) . ?
O4 Zn3 1.960(3) . ?
O4W Zn5 2.013(4) . ?
O4W H4A 0.901(10) . ?
O4W H4B 0.899(10) . ?
O5W H5A 0.901(10) . ?
O5W H5B 0.899(10) . ?
O6 Zn6 2.439(3) . ?
O7 Zn6 2.000(3) . ?
O8 Zn1 2.120(3) 1_556 ?
O9 Zn2 1.981(3) 1_556 ?
O11 Zn4 2.071(3) . ?
O12 Zn6 1.995(3) . ?
O14 Zn2 1.930(3) 1_655 ?
O16 Zn6 2.213(3) . ?
O17 Zn3 1.920(3) . ?
O18 Zn4 2.130(3) . ?
O19 Zn5 1.979(3) . ?
Zn1 O1H 2.096(3) 3_656 ?
Zn1 O8 2.120(3) 3_657 ?
Zn1 O8 2.120(3) 1_554 ?
Zn1 O3 2.127(3) 3_656 ?
Zn2 O14 1.930(3) 1_455 ?
Zn2 O9 1.981(3) 1_554 ?
Zn2 C23 2.586(5) 1_455 ?
Zn2 O13 2.587(3) 1_455 ?
Zn4 O11 2.071(3) 3_757 ?
Zn4 O2H 2.119(3) 3_757 ?
Zn4 O18 2.130(3) 3_757 ?

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
_geom_angle_publ_flag
O1 C1 O2 122.2(5) . . ?
O1 C1 C2 120.5(4) . . ?
O2 C1 C2 117.3(4) . . ?
C8 C2 C3 119.9(5) . . ?
C8 C2 C1 119.9(4) . . ?
C3 C2 C1 120.1(5) . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C6 120.1(5) . . ?
C3 C4 C5 120.6(5) . 1_556 ?
C6 C4 C5 119.2(4) . 1_556 ?
O4 C5 O3 122.6(4) . . ?
O4 C5 C4 118.3(4) . 1_554 ?
O3 C5 C4 119.1(4) . 1_554 ?
C7 C6 C4 119.7(5) . . ?
C7 C6 H6 120.2 . . ?
C4 C6 H6 120.2 . . ?
O5 C7 C6 125.1(5) . . ?
O5 C7 C8 115.2(5) . . ?
C6 C7 C8 119.6(5) . . ?
C2 C8 C7 120.6(5) . . ?
C2 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O7 C10 O6 120.4(4) . . ?
O7 C10 C11 118.5(5) . . ?
O6 C10 C11 121.0(4) . . ?
O7 C10 Zn6 50.4(2) . . ?
O6 C10 Zn6 70.3(3) . . ?
C11 C10 Zn6 167.4(4) . . ?
C12 C11 C17 121.1(4) . . ?
C12 C11 C10 120.2(5) . . ?
C17 C11 C10 118.7(4) . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C15 119.9(5) . . ?
C12 C13 C14 120.1(4) . . ?
C15 C13 C14 120.0(4) . . ?
O9 C14 O8 124.1(4) . . ?
O9 C14 C13 118.5(4) . . ?
O8 C14 C13 117.3(4) . . ?
C16 C15 C13 119.4(5) . . ?
C16 C15 H15 120.3 . . ?
C13 C15 H15 120.3 . . ?
O10 C16 C17 123.9(5) . . ?
O10 C16 C15 115.5(5) . . ?
C17 C16 C15 120.6(5) . . ?
C11 C17 C16 119.0(5) . . ?
C11 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
O10 C18A H18A 109.5 . . ?
O10 C18A H18B 109.5 . . ?
O10 C18A H18C 109.5 . . ?
O10 C18B H18D 109.5 . . ?
O10 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
O10 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
O12 C19 O11 124.3(4) . . ?
O12 C19 C20 118.0(4) . . ?
O11 C19 C20 117.7(4) . . ?
C26 C20 C21 120.4(4) . . ?
C26 C20 C19 120.0(4) . . ?
C21 C20 C19 119.6(4) . . ?
C22 C21 C20 119.3(5) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C24 C22 C21 120.8(4) . . ?
C24 C22 C23 119.2(4) . . ?
C21 C22 C23 120.0(4) . . ?
O13 C23 O14 121.7(4) . . ?
O13 C23 C22 122.1(4) . . ?
O14 C23 C22 116.2(4) . . ?
O13 C23 Zn2 76.1(3) . 1_655 ?
O14 C23 Zn2 46.0(2) . 1_655 ?
C22 C23 Zn2 160.9(4) . 1_655 ?
C22 C24 C25 119.6(5) . . ?
C22 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
O15 C25 C24 124.0(5) . . ?
O15 C25 C26 115.7(5) . . ?
C24 C25 C26 120.3(5) . . ?
C20 C26 C25 119.5(5) . . ?
C20 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
O15 C27A H27A 109.5 . . ?
O15 C27A H27B 109.5 . . ?
O15 C27A H27C 109.5 . . ?
O15 C27B H27D 109.5 . . ?
O15 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
O15 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
O16 C28 O17 123.4(4) . . ?
O16 C28 C29 120.0(4) . . ?
O17 C28 C29 116.5(4) . . ?
C35 C29 C30 121.0(4) . . ?
C35 C29 C28 121.1(4) . . ?
C30 C29 C28 117.8(4) . . ?
C31 C30 C29 118.7(5) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C33 120.9(5) . . ?
C30 C31 C32 120.0(5) . 1_455 ?
C33 C31 C32 119.0(4) . 1_455 ?
O19 C32 O18 123.4(4) . . ?
O19 C32 C31 118.0(4) . 1_655 ?
O18 C32 C31 118.6(4) . 1_655 ?
C34 C33 C31 119.4(5) . . ?
C34 C33 H33 120.3 . . ?
C31 C33 H33 120.3 . . ?
O20 C34 C33 124.9(5) . . ?
O20 C34 C35 115.2(5) . . ?
C33 C34 C35 119.9(5) . . ?
C29 C35 C34 119.9(5) . . ?
C29 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
O20 C36 H36A 109.5 . . ?
O20 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O20 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 O1 Zn5 75.2(3) . . ?
Zn2 O1H Zn3 117.00(16) . . ?
Zn2 O1H Zn1 109.99(14) . . ?
Zn3 O1H Zn1 111.62(15) . . ?
Zn2 O1H H1H 105.8 . . ?
Zn3 O1H H1H 105.8 . . ?
Zn1 O1H H1H 105.8 . . ?
Zn2 O1W H1A 97(3) . . ?
Zn2 O1W H1B 128(3) . . ?
H1A O1W H1B 108(2) . . ?
C1 O2 Zn5 107.5(3) . . ?
Zn5 O2H Zn6 114.54(15) . . ?
Zn5 O2H Zn4 108.86(14) . . ?
Zn6 O2H Zn4 114.06(14) . . ?
Zn5 O2H H2H 106.2 . . ?
Zn6 O2H H2H 106.2 . . ?
Zn4 O2H H2H 106.2 . . ?
Zn3 O2W H2B 118(3) . . ?
Zn3 O2W H2A 105(3) . . ?
H2B O2W H2A 109(2) . . ?
C5 O3 Zn1 129.1(3) . . ?
Zn6 O3W H3A 121(3) . . ?
Zn6 O3W H3B 115(3) . . ?
H3A O3W H3B 108(4) . . ?
C5 O4 Zn3 115.8(3) . . ?
Zn5 O4W H4A 119(3) . . ?
Zn5 O4W H4B 103(3) . . ?
H4A O4W H4B 108(2) . . ?
C7 O5 C9 118.0(5) . . ?
H5A O5W H5B 109(2) . . ?
C10 O6 Zn6 80.4(3) . . ?
C10 O7 Zn6 100.4(3) . . ?
C14 O8 Zn1 137.2(3) . 1_556 ?
C14 O9 Zn2 116.5(3) . 1_556 ?
C16 O10 C18B 119.9(6) . . ?
C16 O10 C18A 111.5(7) . . ?
C18B O10 C18A 24.4(5) . . ?
C19 O11 Zn4 132.2(3) . . ?
C19 O12 Zn6 122.1(3) . . ?
C23 O14 Zn2 105.5(3) . 1_655 ?
C25 O15 C27B 118.6(6) . . ?
C25 O15 C27A 113.2(6) . . ?
C27B O15 C27A 25.1(5) . . ?
C28 O16 Zn6 139.6(3) . . ?
C28 O17 Zn3 117.3(3) . . ?
C32 O18 Zn4 134.1(3) . . ?
C32 O19 Zn5 113.9(3) . . ?
C34 O20 C36 117.2(4) . . ?
O1H Zn1 O1H 180.00(12) . 3_656 ?
O1H Zn1 O8 89.23(12) . 3_657 ?
O1H Zn1 O8 90.77(12) 3_656 3_657 ?
O1H Zn1 O8 90.77(12) . 1_554 ?
O1H Zn1 O8 89.23(12) 3_656 1_554 ?
O8 Zn1 O8 180.0 3_657 1_554 ?
O1H Zn1 O3 90.88(13) . 3_656 ?
O1H Zn1 O3 89.12(13) 3_656 3_656 ?
O8 Zn1 O3 89.26(13) 3_657 3_656 ?
O8 Zn1 O3 90.74(13) 1_554 3_656 ?
O1H Zn1 O3 89.12(13) . . ?
O1H Zn1 O3 90.88(13) 3_656 . ?
O8 Zn1 O3 90.74(13) 3_657 . ?
O8 Zn1 O3 89.26(13) 1_554 . ?
O3 Zn1 O3 180.0(3) 3_656 . ?
O14 Zn2 O1H 112.18(14) 1_455 . ?
O14 Zn2 O9 105.43(14) 1_455 1_554 ?
O1H Zn2 O9 104.42(14) . 1_554 ?
O14 Zn2 O1W 125.87(14) 1_455 . ?
O1H Zn2 O1W 103.94(14) . . ?
O9 Zn2 O1W 102.83(14) 1_554 . ?
O14 Zn2 C23 28.53(15) 1_455 1_455 ?
O1H Zn2 C23 103.55(14) . 1_455 ?
O9 Zn2 C23 133.37(15) 1_554 1_455 ?
O1W Zn2 C23 105.65(15) . 1_455 ?
O14 Zn2 O13 56.29(13) 1_455 1_455 ?
O1H Zn2 O13 95.52(13) . 1_455 ?
O9 Zn2 O13 157.48(13) 1_554 1_455 ?
O1W Zn2 O13 82.00(12) . 1_455 ?
C23 Zn2 O13 27.90(13) 1_455 1_455 ?
O17 Zn3 O4 109.79(15) . . ?
O17 Zn3 O2W 118.49(14) . . ?
O4 Zn3 O2W 109.86(15) . . ?
O17 Zn3 O1H 118.83(14) . . ?
O4 Zn3 O1H 101.46(14) . . ?
O2W Zn3 O1H 96.63(14) . . ?
O11 Zn4 O11 180.00(12) 3_757 . ?
O11 Zn4 O2H 89.28(12) 3_757 . ?
O11 Zn4 O2H 90.72(12) . . ?
O11 Zn4 O2H 90.72(12) 3_757 3_757 ?
O11 Zn4 O2H 89.28(12) . 3_757 ?
O2H Zn4 O2H 180.00(13) . 3_757 ?
O11 Zn4 O18 88.25(13) 3_757 3_757 ?
O11 Zn4 O18 91.75(13) . 3_757 ?
O2H Zn4 O18 89.66(12) . 3_757 ?
O2H Zn4 O18 90.34(12) 3_757 3_757 ?
O11 Zn4 O18 91.75(13) 3_757 . ?
O11 Zn4 O18 88.25(13) . . ?
O2H Zn4 O18 90.34(12) . . ?
O2H Zn4 O18 89.66(12) 3_757 . ?
O18 Zn4 O18 180.0(3) 3_757 . ?
O2 Zn5 O19 106.48(15) . . ?
O2 Zn5 O2H 127.12(15) . . ?
O19 Zn5 O2H 104.83(14) . . ?
O2 Zn5 O4W 109.91(15) . . ?
O19 Zn5 O4W 105.38(14) . . ?
O2H Zn5 O4W 101.31(14) . . ?
O2 Zn5 O1 55.08(13) . . ?
O19 Zn5 O1 161.05(13) . . ?
O2H Zn5 O1 91.57(13) . . ?
O4W Zn5 O1 80.03(14) . . ?
O12 Zn6 O7 103.42(14) . . ?
O12 Zn6 O3W 107.12(14) . . ?
O7 Zn6 O3W 146.44(14) . . ?
O12 Zn6 O2H 93.78(13) . . ?
O7 Zn6 O2H 100.23(13) . . ?
O3W Zn6 O2H 91.40(13) . . ?
O12 Zn6 O16 89.53(13) . . ?
O7 Zn6 O16 90.89(14) . . ?
O3W Zn6 O16 75.91(13) . . ?
O2H Zn6 O16 167.30(13) . . ?
O12 Zn6 O6 161.83(13) . . ?
O7 Zn6 O6 58.46(13) . . ?
O3W Zn6 O6 90.77(12) . . ?
O2H Zn6 O6 88.78(12) . . ?
O16 Zn6 O6 91.89(12) . . ?
O12 Zn6 C10 132.61(15) . . ?
O7 Zn6 C10 29.21(15) . . ?
O3W Zn6 C10 118.65(15) . . ?
O2H Zn6 C10 96.62(13) . . ?
O16 Zn6 C10 90.09(13) . . ?
O6 Zn6 C10 29.32(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5W H5A O1 0.901(10) 1.867(19) 2.737(5) 162(4) .
O5W H5B O6 0.899(10) 2.13(2) 2.964(5) 154(4) .
O2W H2B O3W 0.895(10) 1.884(14) 2.771(5) 171(5) .
O2W H2A O8 0.896(10) 1.781(11) 2.676(5) 175(4) 3_657
O1H H1H O5W 1.00 1.92 2.715(5) 134.4 3_657
O3W H3A O6 0.899(10) 1.743(12) 2.642(5) 177(5) 3_657
O3W H3B O18 0.90(4) 1.71(4) 2.595(5) 167(5) 3_757
O4W H4B O11 0.899(10) 1.816(18) 2.696(5) 165(5) 3_757
O1W H1A O3 0.897(10) 1.790(19) 2.656(5) 161(5) 3_656
O1W H1B O13 0.900(10) 1.773(18) 2.645(5) 162(4) 3_656
O4W H4A O1W 0.901(10) 1.859(12) 2.757(5) 175(5) 1_656

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.846
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.134
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1039562'
_audit_update_record             
;
2015-09-08 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H12 O8 Zn'
_chemical_formula_weight         313.56

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.708(3)
_cell_length_b                   8.505(4)
_cell_length_c                   9.689(4)
_cell_angle_alpha                112.204(16)
_cell_angle_beta                 90.766(11)
_cell_angle_gamma                102.260(11)
_cell_volume                     571.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1388
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.5

_exptl_crystal_description       'square plate'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             320
_exptl_absorpt_coefficient_mu    2.180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'SADABS G. M. sheldrick'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Rigaku Mercury2 (2x2 bin mode) SCXMini: Fixed Chi 2 circle
;
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6054
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         27.49
_reflns_number_total             2600
_reflns_number_gt                1947
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
Within the guest and coordinated water molecules, the O-H bond distance has been restrained to 0.90(1) A and the H...H separation haas been fixed at 1.47(2) A.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0225P)²+1.1249P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2600
_refine_ls_number_parameters     182
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O3W O -0.4608(4) 0.3179(4) 0.0694(3) 0.0294(7) Uani 1 1 d D . .
H5W H -0.462(6) 0.328(6) -0.020(3) 0.044 Uiso 1 1 d D . .
H6W H -0.557(4) 0.236(5) 0.067(5) 0.044 Uiso 1 1 d D . .
C1 C 0.2094(5) 0.2060(5) 0.2671(4) 0.0175(8) Uani 1 1 d . . .
C2 C 0.2184(5) 0.1525(5) 0.3972(4) 0.0163(8) Uani 1 1 d . . .
C3 C 0.1687(5) 0.2532(5) 0.5351(4) 0.0160(8) Uani 1 1 d . . .
H3 H 0.1293 0.3555 0.5463 0.019 Uiso 1 1 calc R . .
C4 C 0.1769(5) 0.2039(5) 0.6554(4) 0.0154(8) Uani 1 1 d . . .
C5 C 0.1187(5) 0.3112(5) 0.8017(4) 0.0173(8) Uani 1 1 d . . .
C6 C 0.2316(5) 0.0523(5) 0.6392(4) 0.0156(7) Uani 1 1 d . . .
H6 H 0.2383 0.0193 0.7221 0.019 Uiso 1 1 calc R . .
C7 C 0.2759(5) -0.0494(5) 0.5015(4) 0.0142(7) Uani 1 1 d . . .
C8 C 0.2709(5) 0.0016(5) 0.3808(4) 0.0160(8) Uani 1 1 d . . .
H8 H 0.3038 -0.0679 0.2870 0.019 Uiso 1 1 calc R . .
C9 C 0.3122(6) -0.2719(5) 0.5871(4) 0.0243(9) Uani 1 1 d . . .
H9A H 0.3961 -0.1911 0.6741 0.037 Uiso 1 1 calc R . .
H9B H 0.3421 -0.3862 0.5498 0.037 Uiso 1 1 calc R . .
H9C H 0.1905 -0.2843 0.6165 0.037 Uiso 1 1 calc R . .
O1 O 0.1564(4) 0.3440(3) 0.2913(3) 0.0232(6) Uani 1 1 d . . .
O2 O 0.2558(4) 0.1166(4) 0.1444(3) 0.0253(6) Uani 1 1 d . . .
O1W O -0.1511(4) 0.2108(4) 0.0677(3) 0.0325(7) Uani 1 1 d D . .
O3 O 0.0239(4) 0.4124(4) 0.7993(3) 0.0279(7) Uani 1 1 d . . .
O2W O 0.3586(4) 0.5864(4) 0.1745(3) 0.0245(6) Uani 1 1 d D . .
O4 O 0.1681(4) 0.2884(4) 0.9156(3) 0.0253(6) Uani 1 1 d . . .
O5 O 0.3237(4) -0.2049(3) 0.4714(3) 0.0196(6) Uani 1 1 d . . .
Zn1 Zn 0.09006(7) 0.39077(6) 0.11555(5) 0.01932(14) Uani 1 1 d . . .
H1W H -0.254(3) 0.245(5) 0.068(4) 0.029 Uiso 1 1 d D . .
H2W H -0.158(5) 0.110(3) -0.011(3) 0.029 Uiso 1 1 d D . .
H3W H 0.433(5) 0.515(4) 0.164(4) 0.029 Uiso 1 1 d D . .
H4W H 0.366(5) 0.657(4) 0.2712(17) 0.029 Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.250(4) . ?
C1 O1 1.265(4) . ?
C1 C2 1.499(5) . ?
C2 C8 1.380(5) . ?
C2 C3 1.398(5) . ?
C3 C4 1.384(5) . ?
C4 C6 1.394(5) . ?
C4 C5 1.502(5) . ?
C5 O3 1.248(4) . ?
C5 O4 1.258(4) . ?
C6 C7 1.382(5) . ?
C7 O5 1.375(4) . ?
C7 C8 1.395(5) . ?
C9 O5 1.433(4) . ?
O1 Zn1 1.973(3) . ?
O1W Zn1 2.061(3) . ?
O3 Zn1 1.963(3) 2_566 ?
O2W Zn1 2.273(3) . ?
O4 Zn1 1.963(3) 1_556 ?
Zn1 O4 1.963(3) 1_554 ?
Zn1 O3 1.963(3) 2_566 ?

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
_geom_angle_publ_flag
O2 C1 O1 124.1(3) . . ?
O2 C1 C2 119.7(3) . . ?
O1 C1 C2 116.2(3) . . ?
C8 C2 C3 119.6(3) . . ?
C8 C2 C1 120.4(3) . . ?
C3 C2 C1 119.9(3) . . ?
C4 C3 C2 120.0(3) . . ?
C3 C4 C6 120.3(3) . . ?
C3 C4 C5 119.3(3) . . ?
C6 C4 C5 120.3(3) . . ?
O3 C5 O4 125.9(3) . . ?
O3 C5 C4 117.5(3) . . ?
O4 C5 C4 116.7(3) . . ?
C7 C6 C4 119.4(3) . . ?
O5 C7 C6 124.2(3) . . ?
O5 C7 C8 115.4(3) . . ?
C6 C7 C8 120.4(3) . . ?
C2 C8 C7 120.2(3) . . ?
C1 O1 Zn1 117.5(2) . . ?
C5 O3 Zn1 156.0(3) . 2_566 ?
C5 O4 Zn1 125.2(2) . 1_556 ?
C7 O5 C9 117.4(3) . . ?
O4 Zn1 O3 130.30(11) 1_554 2_566 ?
O4 Zn1 O1 125.19(12) 1_554 . ?
O3 Zn1 O1 103.50(12) 2_566 . ?
O4 Zn1 O1W 95.01(13) 1_554 . ?
O3 Zn1 O1W 92.14(13) 2_566 . ?
O1 Zn1 O1W 92.26(13) . . ?
O4 Zn1 O2W 85.94(11) 1_554 . ?
O3 Zn1 O2W 88.51(12) 2_566 . ?
O1 Zn1 O2W 85.83(11) . . ?
O1W Zn1 O2W 178.07(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W O3W 0.897(10) 1.831(11) 2.728(4) 179(4) .
O1W H2W O2 0.898(10) 1.850(19) 2.703(4) 158(4) 2
O2W H3W O3W 0.901(10) 1.938(15) 2.797(4) 159(3) 1_655
O2W H4W O5 0.895(10) 1.924(13) 2.804(4) 167(4) 1_565
O3W H6W O2 0.901(10) 1.907(18) 2.761(4) 158(4) 1_455

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.118
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1039563'
_audit_update_record             
;
2015-09-08 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 O12 Zn2'
_chemical_formula_weight         579.07

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   7.775(8)
_cell_length_b                   8.015(8)
_cell_length_c                   16.657(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.564(13)
_cell_angle_gamma                90.00
_cell_volume                     1037.0(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2774
_cell_measurement_theta_min      1.2
_cell_measurement_theta_max      27.6

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    2.382
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Rigaku Mercury2 (2x2 bin mode) SCXMini: Fixed Chi 2 circle
;
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10682
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         27.58
_reflns_number_total             2393
_reflns_number_gt                2079
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_vrf_PLAT480_Compound1           
;
PROBLEM: Long H...A H-Bond Reported H2A1   ..  O4      ..       3.04 Ang.  
RESPONSE: Hydrogen bond in question is a weak C-H...O interaction.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0297P)²+0.7320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2393
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0597
_refine_ls_wR_factor_gt          0.0565
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1A C 0.2500 0.4516(3) 0.2500 0.0175(5) Uani 1 2 d S . .
C2A C 0.2500 0.6379(4) 0.2500 0.0372(8) Uani 1 2 d S . .
H2A1 H 0.3460 0.6787 0.2848 0.056 Uiso 0.50 1 calc PR . .
H2A2 H 0.1411 0.6787 0.2701 0.056 Uiso 0.50 1 calc PR . .
H2A3 H 0.2629 0.6787 0.1951 0.056 Uiso 0.50 1 calc PR . .
C1 C 0.7757(2) 0.2497(2) 0.36994(11) 0.0146(4) Uani 1 1 d . . .
C2 C 0.8819(2) 0.2417(2) 0.44602(11) 0.0138(4) Uani 1 1 d . . .
C3 C 0.8225(2) 0.1495(2) 0.50990(11) 0.0139(3) Uani 1 1 d . . .
H3 H 0.7115 0.0998 0.5064 0.017 Uiso 1 1 calc R . .
C4 C 0.9272(2) 0.1313(2) 0.57844(11) 0.0140(3) Uani 1 1 d . . .
C5 C 0.8663(2) 0.0248(2) 0.64484(11) 0.0147(4) Uani 1 1 d . . .
C6 C 1.0902(2) 0.2050(2) 0.58443(11) 0.0161(4) Uani 1 1 d . . .
H6 H 1.1618 0.1906 0.6317 0.019 Uiso 1 1 calc R . .
C7 C 1.1466(2) 0.2990(2) 0.52103(11) 0.0164(4) Uani 1 1 d . . .
C8 C 1.0418(2) 0.3185(2) 0.45181(11) 0.0157(4) Uani 1 1 d . . .
H8 H 1.0797 0.3843 0.4086 0.019 Uiso 1 1 calc R . .
C9 C 1.4214(3) 0.3473(3) 0.58526(13) 0.0268(5) Uani 1 1 d . . .
H9A H 1.5275 0.4098 0.5771 0.040 Uiso 1 1 calc R . .
H9B H 1.4475 0.2279 0.5888 0.040 Uiso 1 1 calc R . .
H9C H 1.3713 0.3843 0.6352 0.040 Uiso 1 1 calc R . .
O1 O 0.64366(17) 0.15979(18) 0.36409(8) 0.0191(3) Uani 1 1 d . . .
O1A O 0.36543(19) 0.38020(18) 0.29171(9) 0.0233(3) Uani 1 1 d . . .
O2 O 0.82731(18) 0.34521(18) 0.31519(8) 0.0206(3) Uani 1 1 d . . .
H2 H 0.7626 0.3348 0.2738 0.031 Uiso 0.50 1 calc PR . .
O3 O 0.97458(17) -0.01429(17) 0.70018(8) 0.0180(3) Uani 1 1 d . . .
O4 O 0.71103(17) -0.01937(18) 0.64067(8) 0.0207(3) Uani 1 1 d . . .
O5 O 1.30223(18) 0.37650(19) 0.51965(9) 0.0248(3) Uani 1 1 d . . .
Zn1 Zn 0.43945(3) 0.15127(3) 0.293467(12) 0.01327(7) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A O1A 1.249(2) 2 ?
C1A O1A 1.249(2) . ?
C1A C2A 1.493(4) . ?
C1 O1 1.255(2) . ?
C1 O2 1.269(2) . ?
C1 C2 1.483(3) . ?
C2 C8 1.387(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.380(3) . ?
C4 C6 1.398(3) . ?
C4 C5 1.491(3) . ?
C5 O4 1.257(3) . ?
C5 O3 1.260(2) . ?
C6 C7 1.385(3) . ?
C7 O5 1.361(3) . ?
C7 C8 1.391(3) . ?
C9 O5 1.420(3) . ?
O1 Zn1 1.934(2) . ?
O1A Zn1 1.923(2) . ?
O3 Zn1 1.9319(19) 4_656 ?
O4 Zn1 1.9506(18) 3_656 ?
Zn1 O3 1.9319(19) 4 ?
Zn1 O4 1.9506(18) 3_656 ?

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
_geom_angle_publ_flag
O1A C1A O1A 125.4(3) 2 . ?
O1A C1A C2A 117.29(13) 2 . ?
O1A C1A C2A 117.29(13) . . ?
O1 C1 O2 125.05(17) . . ?
O1 C1 C2 117.66(17) . . ?
O2 C1 C2 117.28(17) . . ?
C8 C2 C3 120.65(17) . . ?
C8 C2 C1 120.24(17) . . ?
C3 C2 C1 119.04(17) . . ?
C4 C3 C2 119.04(18) . . ?
C3 C4 C6 120.92(17) . . ?
C3 C4 C5 118.64(17) . . ?
C6 C4 C5 120.38(16) . . ?
O4 C5 O3 125.40(18) . . ?
O4 C5 C4 117.14(16) . . ?
O3 C5 C4 117.47(17) . . ?
C7 C6 C4 119.50(17) . . ?
O5 C7 C6 124.99(17) . . ?
O5 C7 C8 115.03(17) . . ?
C6 C7 C8 119.99(18) . . ?
C2 C8 C7 119.87(17) . . ?
C1 O1 Zn1 135.57(13) . . ?
C1A O1A Zn1 130.77(15) . . ?
C5 O3 Zn1 128.01(14) . 4_656 ?
C5 O4 Zn1 136.07(13) . 3_656 ?
C7 O5 C9 117.50(16) . . ?
O1A Zn1 O3 125.66(7) . 4 ?
O1A Zn1 O1 102.27(7) . . ?
O3 Zn1 O1 111.56(8) 4 . ?
O1A Zn1 O4 109.82(8) . 3_656 ?
O3 Zn1 O4 104.73(9) 4 3_656 ?
O1 Zn1 O4 100.01(9) . 3_656 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O2 0.84 1.61 2.435(3) 165.8 2_655
C2A H2A3 O4 0.98 2.90 3.565(4) 125.9 4_565
C2A H2A1 O4 0.98 3.04 3.565(4) 114.8 3_666
C2A H2A3 O3 0.98 3.15 3.601(4) 109.5 4_565
C2A H2A2 O3 0.98 2.89 3.601(4) 130.5 3_666

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.067
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1039564'
_audit_update_record             
;
2015-09-08 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49.50 H51 O37 Zn6'
_chemical_formula_weight         1630.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0133 0.0073 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Zn Zn 0.2247 1.6672 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.7402(15)
_cell_length_b                   28.559(4)
_cell_length_c                   42.642(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13080(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      25.34

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6592
_exptl_absorpt_coefficient_mu    2.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4848
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS, G. M. Sheldrick'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.77490
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 with APEXII diffractometer'
_diffrn_measurement_method       'ω/φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            84982
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         26.19
_reflns_number_total             10084
_reflns_number_gt                8556
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (beta)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
Partial occupancy atoms belonging to the framework and disordered water molecules have been refined with isotropic thermal displacement parameters. Partial occupancy water molecules sometimes lie within 2.5 A of each other, however the sum of the occupancies of any given pair is less than 1
;
_vrf_THETM01_Compound2           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE:  Significant diffraction was not observed at this resolution
;
_vrf_PLAT201_Compound2           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         15 Report
RESPONSE: All of the carbon atoms belonging to the methoxy groups are disordered, and have been modelled over two sites with complementary occupancies. In some instances, sections of the aromatic ring and the phenolic oxygen atom of these ligands are also disordered. Partial occupancy atoms have been refined with isotropic thermal displacement parameters.
;
_vrf_PLAT430_Compound2           
;
PROBLEM: Short Inter D...A Contact  O103   ..  O103    ..       1.98 Ang.  
RESPONSE: The two oxygen atoms in question are the oxygen atoms of partial occupancy water molecules, and the sum of the two occupancy factors is less than 1.
Other D...A separations of approx 2.8 A involving oxygen atoms of the framework are most likely hydrogen bonds, however the hydrogen atoms belonging to the disordered solvent water molecules could not be located and modelled. O1H and O111 are not likely to be involved in a hydrogen bonding interaction as the Zn-O1H-O111 angles range from 72 to 156 degrees.
;
_vrf_PLAT043_Compound2           
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      46.76 Check 
RESPONSE: Hydrogen atoms bound to coordinated hydroxide anions, coordinated and disordered water molecules and two of the disordered methyl groups could not be located.As such, they were not included in the model, but have been included in the molecular formula.
;
_vrf_PLAT230_Compound2           
;
PROBLEM: Hirshfeld Test Diff for    O19    --  C32     ..        8.1 su    
RESPONSE: There is some rotational disorder of the O18-C32-O19 carboxylic acid group about the C32 atom. The O18 atom has been modelled over two sites, however, attempts to model O19 over two sites were unsuccessful.
;
_vrf_PLAT412_Compound2           
;
PROBLEM: Short Intra XH3 .. XHn     H42    ..  H45A    ..       1.73 Ang.  
RESPONSE: Hydrogen atoms bound to carbon atoms were not observed in the final refinement but were included at their geometrically estimated positions. H45A is bound to C45a, which is disordered over two sites, only one of which sits close to H42. It is possible that the alignment of the H atoms around C45a is not a true representation of the location of these H atoms.
;
_vrf_PLAT414_Compound2           
;
PROBLEM: Short Intra D-H..H-X       H19    ..  H33     ..       1.83 Ang.  
RESPONSE: The oxygen atom to which H19 is bound appears to be rotationally disordered although this disorder could not be successfully modelled. (see above). It it probable that this disorder moves H19 out of the plane of the aromatic ring containing H33 to avoid steric crowding. 
;
_vrf_PLAT420_Compound2           
;
PROBLEM: D-H Without Acceptor        O19    -   H19    ..     Please Check 
RESPONSE: There are no nearby hydrogen bond acceptors to participate in a hydrogen bond, possibly due to the acid group lying almost coplanar with the aromatic ring of the isophthalate moiety.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0808P)²+117.1270P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10084
_refine_ls_number_parameters     836
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2056
_refine_ls_wR_factor_gt          0.1975
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.7577(9) -0.0019(3) 0.4143(2) 0.042(2) Uani 1 1 d . . .
C2 C 0.7062(10) 0.0378(3) 0.4327(2) 0.048(2) Uani 1 1 d . . .
C3 C 0.7303(9) 0.0835(3) 0.4226(2) 0.039(2) Uani 1 1 d . . .
H3 H 0.7793 0.0888 0.4044 0.046 Uiso 1 1 calc R . .
C4 C 0.6830(9) 0.1208(3) 0.4391(2) 0.040(2) Uani 1 1 d . . .
C5 C 0.7040(9) 0.1702(3) 0.42748(19) 0.041(2) Uani 1 1 d . . .
C6 C 0.6133(11) 0.1138(3) 0.4664(2) 0.055(3) Uani 1 1 d . A .
H6 H 0.5825 0.1396 0.4781 0.066 Uiso 1 1 calc R . .
C7 C 0.5900(13) 0.0677(3) 0.4760(3) 0.066(3) Uani 1 1 d . . .
C8 C 0.6345(12) 0.0301(3) 0.4587(2) 0.064(3) Uani 1 1 d . A .
H8 H 0.6152 -0.0010 0.4649 0.077 Uiso 1 1 calc R . .
C9A C 0.511(3) 0.0892(10) 0.5244(7) 0.071(8) Uiso 0.47(3) 1 d P A 1
H9A1 H 0.4826 0.0766 0.5446 0.106 Uiso 0.47(3) 1 calc PR A 1
H9A2 H 0.4415 0.1053 0.5140 0.106 Uiso 0.47(3) 1 calc PR A 1
H9A3 H 0.5790 0.1114 0.5279 0.106 Uiso 0.47(3) 1 calc PR A 1
C9B C 0.450(2) 0.0966(7) 0.5170(5) 0.051(6) Uiso 0.53(3) 1 d P A 2
H9B1 H 0.3861 0.0848 0.5315 0.077 Uiso 0.53(3) 1 calc PR A 2
H9B2 H 0.4124 0.1198 0.5029 0.077 Uiso 0.53(3) 1 calc PR A 2
H9B3 H 0.5172 0.1112 0.5290 0.077 Uiso 0.53(3) 1 calc PR A 2
C10 C 0.5509(8) 0.3021(3) 0.37469(19) 0.0366(19) Uani 1 1 d . B .
C11 C 0.4366(8) 0.3085(3) 0.3546(2) 0.044(2) Uani 1 1 d . . .
C12 C 0.3246(8) 0.2880(3) 0.3633(2) 0.040(2) Uani 1 1 d . B .
H12 H 0.3209 0.2681 0.3812 0.048 Uiso 1 1 calc R . .
C13 C 0.2184(9) 0.2965(4) 0.3458(2) 0.049(2) Uani 1 1 d . . .
C14 C 0.0936(8) 0.2779(3) 0.3562(2) 0.041(2) Uani 1 1 d . B .
C15A C 0.2159(17) 0.3381(7) 0.3232(4) 0.039(4) Uiso 0.482(11) 1 d P B 1
H15A H 0.1404 0.3488 0.3140 0.046 Uiso 0.482(11) 1 calc PR B 1
C16A C 0.3253(17) 0.3590(7) 0.3168(4) 0.040(4) Uiso 0.482(11) 1 d P B 1
C17A C 0.4338(17) 0.3463(7) 0.3327(4) 0.037(4) Uiso 0.482(11) 1 d P B 1
H17A H 0.5082 0.3634 0.3288 0.045 Uiso 0.482(11) 1 calc PR B 1
C18A C 0.236(3) 0.4171(11) 0.2822(7) 0.087(9) Uiso 0.482(11) 1 d P B 1
C15B C 0.2319(16) 0.3129(7) 0.3165(4) 0.039(4) Uiso 0.518(11) 1 d P B 2
H15B H 0.1618 0.3137 0.3029 0.046 Uiso 0.518(11) 1 calc PR B 2
C16B C 0.3480(17) 0.3290(7) 0.3054(4) 0.046(5) Uiso 0.518(11) 1 d P B 2
C17B C 0.4522(17) 0.3252(7) 0.3241(4) 0.040(4) Uiso 0.518(11) 1 d P B 2
H17B H 0.5321 0.3337 0.3164 0.048 Uiso 0.518(11) 1 calc PR B 2
C18B C 0.461(2) 0.3653(9) 0.2617(6) 0.074(7) Uiso 0.518(11) 1 d P . 2
C19 C 0.6724(9) 0.3435(3) 0.4613(2) 0.039(2) Uani 1 1 d . B .
C20 C 0.6382(10) 0.3734(3) 0.4886(2) 0.050(2) Uani 1 1 d . . .
C21 C 0.5921(9) 0.3527(3) 0.5164(2) 0.043(2) Uani 1 1 d . C .
H21 H 0.5790 0.3199 0.5174 0.051 Uiso 1 1 calc R . .
C22 C 0.5664(10) 0.3804(3) 0.5419(2) 0.049(2) Uani 1 1 d . . .
C23 C 0.5306(9) 0.3585(4) 0.5727(2) 0.046(2) Uani 1 1 d . C .
C24A C 0.603(2) 0.4304(7) 0.5404(5) 0.036(5) Uiso 0.51(2) 1 d P C 1
H24A H 0.5956 0.4496 0.5585 0.044 Uiso 0.51(2) 1 calc PR C 1
C25A C 0.648(2) 0.4486(7) 0.5139(5) 0.043(5) Uiso 0.51(2) 1 d P C 1
C26A C 0.685(2) 0.4194(7) 0.4881(5) 0.046(5) Uiso 0.51(2) 1 d P C 1
H26A H 0.7386 0.4304 0.4719 0.055 Uiso 0.51(2) 1 calc PR C 1
C27A C 0.657(2) 0.5267(8) 0.5341(5) 0.060(6) Uiso 0.51(2) 1 d P C 1
H27A H 0.6852 0.5580 0.5279 0.090 Uiso 0.51(2) 1 calc PR C 1
H27B H 0.7016 0.5169 0.5531 0.090 Uiso 0.51(2) 1 calc PR C 1
H27C H 0.5675 0.5273 0.5383 0.090 Uiso 0.51(2) 1 calc PR C 1
C24B C 0.557(3) 0.4283(8) 0.5404(5) 0.048(6) Uiso 0.49(2) 1 d P C 2
H24B H 0.5258 0.4460 0.5575 0.057 Uiso 0.49(2) 1 calc PR C 2
C25B C 0.596(3) 0.4502(8) 0.5124(6) 0.052(6) Uiso 0.49(2) 1 d P C 2
C26B C 0.631(2) 0.4227(6) 0.4864(4) 0.031(4) Uiso 0.49(2) 1 d P C 2
H26B H 0.6504 0.4375 0.4670 0.037 Uiso 0.49(2) 1 calc PR C 2
C27B C 0.585(3) 0.5259(11) 0.5328(7) 0.084(9) Uiso 0.49(2) 1 d P C 2
H27D H 0.5966 0.5590 0.5274 0.127 Uiso 0.49(2) 1 calc PR C 2
H27E H 0.6417 0.5175 0.5499 0.127 Uiso 0.49(2) 1 calc PR C 2
H27F H 0.4988 0.5207 0.5394 0.127 Uiso 0.49(2) 1 calc PR C 2
C28 C 0.2760(9) 0.2970(3) 0.66344(19) 0.040(2) Uani 1 1 d . C .
C29 C 0.1956(9) 0.3340(3) 0.6773(2) 0.039(2) Uani 1 1 d . C .
C30 C 0.2284(12) 0.3811(3) 0.6726(2) 0.055(3) Uani 1 1 d . . .
H30 H 0.3040 0.3880 0.6620 0.066 Uiso 1 1 calc R . .
C31 C 0.1550(11) 0.4174(3) 0.6828(2) 0.058(3) Uani 1 1 d D C .
C32 C 0.1918(9) 0.4678(3) 0.6747(2) 0.049(2) Uani 1 1 d D . .
C33 C 0.0496(12) 0.4059(3) 0.6981(3) 0.064(3) Uani 1 1 d . . .
H33 H -0.0035 0.4305 0.7049 0.077 Uiso 1 1 calc R C .
C34 C 0.0127(10) 0.3580(4) 0.7047(3) 0.060(3) Uani 1 1 d . C .
C35 C 0.0873(9) 0.3220(3) 0.6934(2) 0.047(2) Uani 1 1 d . . .
H35 H 0.0651 0.2901 0.6966 0.056 Uiso 1 1 calc R C .
C36A C -0.184(5) 0.387(2) 0.7265(14) 0.088(19) Uiso 0.25(2) 1 d P C 1
H36A H -0.2563 0.3746 0.7377 0.133 Uiso 0.25(2) 1 calc PR C 1
H36B H -0.2109 0.4008 0.7066 0.133 Uiso 0.25(2) 1 calc PR C 1
H36C H -0.1430 0.4109 0.7393 0.133 Uiso 0.25(2) 1 calc PR C 1
C36B C -0.1326(18) 0.3034(7) 0.7256(5) 0.089(6) Uiso 0.75(2) 1 d P C 2
H36D H -0.2120 0.3039 0.7369 0.134 Uiso 0.75(2) 1 calc PR C 2
H36E H -0.0699 0.2872 0.7383 0.134 Uiso 0.75(2) 1 calc PR C 2
H36F H -0.1432 0.2870 0.7056 0.134 Uiso 0.75(2) 1 calc PR C 2
C37 C 0.0166(9) 0.6092(3) 0.6194(2) 0.042(2) Uani 1 1 d . . .
C38 C -0.0980(9) 0.6202(3) 0.6017(2) 0.045(2) Uani 1 1 d . . .
C39 C -0.2103(8) 0.5983(3) 0.6094(2) 0.039(2) Uani 1 1 d . . .
H39 H -0.2131 0.5759 0.6259 0.047 Uiso 1 1 calc R . .
C40 C -0.3170(8) 0.6093(3) 0.5930(2) 0.041(2) Uani 1 1 d . . .
C41 C -0.4383(9) 0.5867(3) 0.6022(2) 0.042(2) Uani 1 1 d . . .
C42 C -0.3147(9) 0.6423(3) 0.5691(2) 0.045(2) Uani 1 1 d . . .
H42 H -0.3889 0.6497 0.5580 0.054 Uiso 1 1 calc R . .
C43 C -0.2054(10) 0.6644(4) 0.5616(2) 0.057(3) Uani 1 1 d . . .
C44 C -0.0961(10) 0.6528(4) 0.5778(2) 0.054(3) Uani 1 1 d . . .
H44 H -0.0198 0.6675 0.5723 0.064 Uiso 1 1 calc R . .
C45A C -0.2984(15) 0.7069(6) 0.5199(4) 0.069(5) Uiso 0.72(2) 1 d P . .
H45A H -0.3686 0.6877 0.5269 0.104 Uiso 0.72(2) 1 calc PR . .
H45B H -0.2808 0.7004 0.4978 0.104 Uiso 0.72(2) 1 calc PR . .
H45C H -0.3193 0.7401 0.5224 0.104 Uiso 0.72(2) 1 calc PR . .
C45B C -0.094(4) 0.7218(16) 0.5288(11) 0.072(14) Uiso 0.28(2) 1 d P . .
H45D H -0.1155 0.7413 0.5107 0.108 Uiso 0.28(2) 1 calc PR . .
H45E H -0.0260 0.7004 0.5230 0.108 Uiso 0.28(2) 1 calc PR . .
H45F H -0.0667 0.7418 0.5461 0.108 Uiso 0.28(2) 1 calc PR . .
C46 C 0.1414(10) 0.6364(3) 0.70408(19) 0.045(2) Uani 1 1 d . . .
C47 C 0.0698(9) 0.6636(3) 0.72811(18) 0.041(2) Uani 1 1 d . . .
C48 C 0.0000 0.6392(4) 0.7500 0.045(3) Uani 1 2 d S . .
C49 C 0.0736(11) 0.7129(3) 0.7281(2) 0.054(3) Uani 1 1 d . . .
C50 C 0.0249(13) 0.7362(4) 0.7497(5) 0.026(4) Uiso 0.50 1 d P . .
C51A C -0.009(7) 0.8118(10) 0.7734(8) 0.048(10) Uiso 0.37(8) 1 d P . 1
C51B C -0.056(10) 0.8127(17) 0.7703(13) 0.01(3) Uiso 0.13(8) 1 d P . 2
O1 O 0.7120(6) -0.04183(19) 0.41809(14) 0.0435(15) Uani 1 1 d . . .
O1H O 0.8379(5) 0.27179(18) 0.39994(12) 0.0330(12) Uani 1 1 d . . .
O2 O 0.8462(7) 0.0080(2) 0.39620(19) 0.067(2) Uani 1 1 d . . .
O1W O 1.0295(8) 0.0453(3) 0.35838(19) 0.077(2) Uani 1 1 d . . .
O2H O 0.3084(5) 0.57435(19) 0.64483(12) 0.0367(13) Uani 1 1 d . . .
O3 O 0.7550(7) 0.1755(2) 0.40180(14) 0.0489(16) Uani 1 1 d . . .
O2W O 1.0037(9) -0.0315(3) 0.31316(17) 0.081(3) Uani 1 1 d . . .
O4 O 0.6624(6) 0.2029(2) 0.44439(14) 0.0467(16) Uani 1 1 d . . .
O5A O 0.550(2) 0.0547(5) 0.5065(4) 0.050(5) Uiso 0.47(3) 1 d P A 1
O5B O 0.4986(18) 0.0583(4) 0.4988(3) 0.044(4) Uiso 0.53(3) 1 d P A 2
O6 O 0.5446(6) 0.2727(2) 0.39619(14) 0.0447(15) Uani 1 1 d . . .
O7 O 0.6436(5) 0.32797(19) 0.36866(13) 0.0344(13) Uani 1 1 d . . .
O8 O 0.0918(6) 0.2445(2) 0.37555(15) 0.0480(15) Uani 1 1 d . . .
O9 O -0.0006(6) 0.2980(2) 0.34501(13) 0.0404(14) Uani 1 1 d . . .
O10A O 0.3412(13) 0.3959(5) 0.2957(3) 0.052(4) Uiso 0.482(11) 1 d P B 1
O10B O 0.3451(13) 0.3501(5) 0.2757(3) 0.061(4) Uiso 0.518(11) 1 d P B 2
O11 O 0.6370(7) 0.3012(2) 0.46244(14) 0.0490(16) Uani 1 1 d . . .
O12 O 0.7393(6) 0.35900(19) 0.43941(13) 0.0435(15) Uani 1 1 d . . .
O13 O 0.4927(7) 0.3162(2) 0.57125(15) 0.0520(16) Uani 1 1 d . . .
O14 O 0.5411(8) 0.3808(3) 0.59781(15) 0.064(2) Uani 1 1 d . . .
O15A O 0.682(2) 0.4954(6) 0.5102(4) 0.068(5) Uiso 0.51(2) 1 d P C 1
O15B O 0.6114(18) 0.4978(5) 0.5062(3) 0.053(5) Uiso 0.49(2) 1 d P C 2
O16 O 0.3798(6) 0.3092(2) 0.65245(14) 0.0474(15) Uani 1 1 d . . .
O17 O 0.2352(5) 0.25575(19) 0.66399(13) 0.0374(13) Uani 1 1 d . . .
O18A O 0.290(2) 0.4720(8) 0.6608(7) 0.098(8) Uiso 0.49(2) 1 d P . 1
O18B O 0.3054(15) 0.4772(5) 0.6753(4) 0.056(5) Uiso 0.51(2) 1 d P . 2
O19 O 0.1126(11) 0.4951(3) 0.6766(2) 0.089(3) Uani 1 1 d D C 1
O20 O -0.0946(8) 0.3482(3) 0.7201(2) 0.082(3) Uani 1 1 d . . .
O21 O 0.0110(6) 0.5769(2) 0.63973(15) 0.0522(17) Uani 1 1 d . C .
O22 O 0.1163(5) 0.6318(2) 0.61375(13) 0.0369(13) Uani 1 1 d . . .
O23 O -0.4311(6) 0.5550(2) 0.62290(15) 0.0489(16) Uani 1 1 d . . .
O24 O -0.5332(6) 0.6003(2) 0.58890(13) 0.0416(14) Uani 1 1 d . . .
O25 O -0.1946(8) 0.6965(3) 0.53774(17) 0.075(2) Uani 1 1 d . . .
O26 O 0.1282(7) 0.5921(2) 0.70515(14) 0.0548(18) Uani 1 1 d . C .
O27 O 0.2067(6) 0.6563(2) 0.68366(13) 0.0430(15) Uani 1 1 d . . .
O28 O 0.0376(10) 0.7846(4) 0.7484(3) 0.043(3) Uiso 0.50 1 d P . .
O100 O 0.7918(14) 0.3887(5) 0.6151(4) 0.055(5) Uiso 0.444(16) 1 d P . .
O101 O 0.9954(14) 0.0629(5) 0.2893(3) 0.080 Uiso 0.599(16) 1 d P . .
O102 O -0.2796(14) 0.4245(5) 0.7450(4) 0.080 Uiso 0.584(17) 1 d P D 2
O103 O 0.092(2) 0.5007(8) 0.7494(5) 0.080 Uiso 0.400(19) 1 d P . .
O104 O -0.296(2) 0.3553(8) 0.6640(6) 0.080 Uiso 0.377(17) 1 d P . .
O105 O 0.350(2) 0.1764(8) 0.4250(5) 0.080 Uiso 0.415(17) 1 d P . .
O106 O 1.281(3) 0.1053(10) 0.3507(7) 0.080 Uiso 0.310(17) 1 d P . .
O107 O 0.848(3) 0.3493(10) 0.6048(7) 0.080 Uiso 0.320(12) 1 d P . .
O108 O 0.213(2) 0.4389(9) 0.3080(6) 0.080 Uiso 0.368(17) 1 d P E 2
O109 O 0.848(3) 0.4709(13) 0.6087(8) 0.080 Uiso 0.264(12) 1 d P . .
O111 O 0.914(2) 0.2678(8) 0.4630(5) 0.080 Uiso 0.395(17) 1 d P . .
O112 O 0.850(3) 0.4325(10) 0.6003(7) 0.080 Uiso 0.320(12) 1 d P . .
O113 O 0.932(3) 0.3347(12) 0.6149(8) 0.080 Uiso 0.264(12) 1 d P . .
O114 O 0.167(2) 0.5156(8) 0.7527(5) 0.080 Uiso 0.42(2) 1 d P . .
Zn1 Zn 0.92914(9) -0.01845(3) 0.35801(2) 0.0382(3) Uani 1 1 d . . .
Zn2 Zn 0.68615(10) 0.26415(3) 0.42564(2) 0.0398(3) Uani 1 1 d . B .
Zn3 Zn 0.43194(9) 0.28819(3) 0.60983(2) 0.0354(3) Uani 1 1 d . . .
Zn4 Zn 0.31629(9) 0.19882(3) 0.64469(2) 0.0316(2) Uani 1 1 d . . .
Zn5 Zn 0.15271(10) 0.55830(4) 0.66575(2) 0.0416(3) Uani 1 1 d . . .
Zn6 Zn -0.71377(9) 0.60079(3) 0.59965(2) 0.0328(3) Uani 1 1 d . . .
H19 H 0.048(6) 0.488(3) 0.6908(18) 0.049 Uiso 1 1 d D F 1


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.253(10) . ?
C1 O2 1.256(11) . ?
C1 C2 1.486(12) . ?
C2 C8 1.367(13) . ?
C2 C3 1.399(12) . ?
C3 C4 1.372(12) . ?
C3 H3 0.9500 . ?
C4 C6 1.395(12) . ?
C4 C5 1.512(12) . ?
C5 O3 1.234(10) . ?
C5 O4 1.263(10) . ?
C6 C7 1.402(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(14) . ?
C7 O5B 1.408(16) . ?
C7 O5A 1.419(18) . ?
C8 H8 0.9500 . ?
C9A O5A 1.31(3) . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C9B O5B 1.44(2) . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10 O6 1.245(10) . ?
C10 O7 1.267(10) . ?
C10 C11 1.507(12) . ?
C11 C12 1.389(12) . ?
C11 C17B 1.40(2) . ?
C11 C17A 1.43(2) . ?
C12 C13 1.386(13) . ?
C12 H12 0.9500 . ?
C13 C15B 1.342(19) . ?
C13 C14 1.508(12) . ?
C13 C15A 1.53(2) . ?
C14 O9 1.256(11) . ?
C14 O8 1.263(11) . ?
C15A C16A 1.34(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.40(3) . ?
C16A O10A 1.40(2) . ?
C17A H17A 0.9500 . ?
C18A O10A 1.40(3) . ?
C15B C16B 1.41(3) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.38(3) . ?
C16B O10B 1.40(2) . ?
C17B H17B 0.9500 . ?
C18B C18B 1.30(5) 3_655 ?
C18B O10B 1.45(3) . ?
C19 O12 1.260(10) . ?
C19 O11 1.269(10) . ?
C19 C20 1.489(12) . ?
C20 C26A 1.41(2) . ?
C20 C26B 1.41(2) . ?
C20 C21 1.413(12) . ?
C21 C22 1.372(13) . ?
C21 H21 0.9500 . ?
C22 C24B 1.37(2) . ?
C22 C24A 1.48(2) . ?
C22 C23 1.508(12) . ?
C23 O14 1.249(11) . ?
C23 O13 1.276(12) . ?
C24A C25A 1.33(3) . ?
C24A H24A 0.9500 . ?
C25A O15A 1.39(3) . ?
C25A C26A 1.44(3) . ?
C26A H26A 0.9500 . ?
C27A O15A 1.38(3) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C24B C25B 1.41(3) . ?
C24B H24B 0.9500 . ?
C25B O15B 1.40(3) . ?
C25B C26B 1.41(3) . ?
C26B H26B 0.9500 . ?
C27B O15B 1.42(3) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28 O17 1.257(10) . ?
C28 O16 1.258(11) . ?
C28 C29 1.488(12) . ?
C29 C35 1.393(13) . ?
C29 C30 1.404(13) . ?
C30 C31 1.372(15) . ?
C30 H30 0.9500 . ?
C31 C33 1.347(16) . ?
C31 C32 1.534(9) . ?
C32 O19 1.156(13) . ?
C32 O18A 1.21(3) . ?
C32 O18B 1.249(18) . ?
C33 C34 1.452(16) . ?
C33 H33 0.9500 . ?
C34 O20 1.354(14) . ?
C34 C35 1.390(14) . ?
C35 H35 0.9500 . ?
C36A O20 1.49(6) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36B O20 1.36(2) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 O21 1.267(10) . ?
C37 O22 1.274(10) . ?
C37 C38 1.478(14) . ?
C38 C44 1.381(13) . ?
C38 C39 1.398(12) . ?
C39 C40 1.378(13) . ?
C39 H39 0.9500 . ?
C40 C42 1.390(13) . ?
C40 C41 1.505(12) . ?
C41 O24 1.229(11) . ?
C41 O23 1.267(11) . ?
C42 C43 1.370(13) . ?
C42 H42 0.9500 . ?
C43 O25 1.374(12) . ?
C43 C44 1.404(15) . ?
C44 H44 0.9500 . ?
C45A O25 1.382(17) . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C45B O25 1.36(4) . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46 O27 1.256(11) . ?
C46 O26 1.272(11) . ?
C46 C47 1.499(13) . ?
C47 C48 1.385(11) . ?
C47 C49 1.410(12) . ?
C48 C47 1.385(11) 3_556 ?
C49 C50 1.249(19) . ?
C49 C50 1.568(19) 3_556 ?
C50 C50 0.54(3) 3_556 ?
C50 O28 1.389(16) . ?
C50 O28 1.538(16) 3_556 ?
C50 C49 1.568(19) 3_556 ?
C51A O28 1.25(4) 3_556 ?
C51A O28 1.41(3) . ?
C51A C51A 2.01(6) 3_556 ?
C51B O28 1.15(5) 3_556 ?
C51B O28 1.59(7) . ?
O1 Zn6 2.011(6) 4_656 ?
O1H Zn2 1.976(5) . ?
O1H Zn3 2.032(5) 4_556 ?
O1H Zn4 2.093(5) 4_556 ?
O2 Zn1 2.004(7) . ?
O1W Zn1 2.117(7) . ?
O2H Zn5 1.950(6) . ?
O2H Zn1 2.061(6) 4_456 ?
O2H Zn6 2.083(5) 1_655 ?
O3 Zn3 2.221(7) 4_556 ?
O2W Zn1 2.106(8) . ?
O4 Zn2 1.940(6) . ?
O6 Zn2 1.987(6) . ?
O7 Zn4 2.086(6) 4_556 ?
O8 Zn3 2.052(6) 4_456 ?
O9 Zn4 2.018(6) 4_456 ?
O11 Zn2 1.964(6) . ?
O12 Zn6 2.041(6) 5_566 ?
O13 Zn3 1.942(6) . ?
O16 Zn3 1.994(6) . ?
O17 Zn4 2.020(5) . ?
O18A Zn1 2.16(2) 4_456 ?
O18B Zn1 2.276(16) 4_456 ?
O19 Zn5 1.912(8) . ?
O19 H19 0.94(2) . ?
O21 Zn5 1.957(7) . ?
O22 Zn6 2.116(6) 1_655 ?
O22 Zn4 2.435(6) 8_665 ?
O23 Zn1 2.001(6) 4_356 ?
O24 Zn6 1.993(6) . ?
O26 Zn5 1.955(6) . ?
O27 Zn4 2.072(6) 8_665 ?
O28 O28 0.82(2) 3_556 ?
O28 C51B 1.15(5) 3_556 ?
O28 C51A 1.25(4) 3_556 ?
O28 C50 1.538(16) 3_556 ?
O100 O107 1.35(3) . ?
O100 O106 1.47(3) 4_456 ?
O100 O112 1.53(3) . ?
O103 O114 0.92(3) . ?
O104 O106 1.53(4) 4_356 ?
O105 O107 1.47(3) 4_456 ?
O106 O100 1.47(3) 4_556 ?
O106 O104 1.53(4) 4_656 ?
O107 O113 1.08(4) . ?
O107 O105 1.47(3) 4_556 ?
O109 O112 1.15(4) . ?
Zn1 O23 2.001(6) 4_656 ?
Zn1 O2H 2.061(6) 4_556 ?
Zn1 O18A 2.16(2) 4_556 ?
Zn1 O18B 2.276(16) 4_556 ?
Zn3 O1H 2.032(6) 4_456 ?
Zn3 O8 2.052(6) 4_556 ?
Zn3 O3 2.221(7) 4_456 ?
Zn4 O9 2.018(6) 4_556 ?
Zn4 O27 2.072(6) 8_655 ?
Zn4 O7 2.086(6) 4_456 ?
Zn4 O1H 2.093(5) 4_456 ?
Zn4 O22 2.435(6) 8_655 ?
Zn6 O1 2.011(6) 4_356 ?
Zn6 O12 2.041(6) 5_566 ?
Zn6 O2H 2.083(5) 1_455 ?
Zn6 O22 2.116(6) 1_455 ?

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
_geom_angle_publ_flag
O1 C1 O2 125.4(8) . . ?
O1 C1 C2 118.7(8) . . ?
O2 C1 C2 115.8(8) . . ?
C8 C2 C3 120.3(8) . . ?
C8 C2 C1 121.0(8) . . ?
C3 C2 C1 118.7(8) . . ?
C4 C3 C2 119.8(8) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C6 120.9(8) . . ?
C3 C4 C5 119.9(8) . . ?
C6 C4 C5 119.2(8) . . ?
O3 C5 O4 124.9(8) . . ?
O3 C5 C4 118.3(7) . . ?
O4 C5 C4 116.7(7) . . ?
C4 C6 C7 118.3(8) . . ?
C4 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C8 C7 C6 120.6(9) . . ?
C8 C7 O5B 117.4(9) . . ?
C6 C7 O5B 120.4(10) . . ?
C8 C7 O5A 113.0(10) . . ?
C6 C7 O5A 124.6(10) . . ?
O5B C7 O5A 26.5(7) . . ?
C2 C8 C7 120.0(8) . . ?
C2 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
O5A C9A H9A1 109.5 . . ?
O5A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
O5A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
O5B C9B H9B1 109.5 . . ?
O5B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
O5B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
O6 C10 O7 125.8(8) . . ?
O6 C10 C11 117.2(8) . . ?
O7 C10 C11 117.0(7) . . ?
C12 C11 C17B 119.8(10) . . ?
C12 C11 C17A 118.4(11) . . ?
C17B C11 C17A 30.0(8) . . ?
C12 C11 C10 120.1(8) . . ?
C17B C11 C10 118.3(10) . . ?
C17A C11 C10 118.8(10) . . ?
C13 C12 C11 119.6(8) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C15B C13 C12 118.3(11) . . ?
C15B C13 C14 119.5(10) . . ?
C12 C13 C14 120.8(8) . . ?
C15B C13 C15A 31.2(9) . . ?
C12 C13 C15A 119.4(10) . . ?
C14 C13 C15A 116.3(10) . . ?
O9 C14 O8 125.5(8) . . ?
O9 C14 C13 116.3(8) . . ?
O8 C14 C13 118.1(8) . . ?
C16A C15A C13 117.1(16) . . ?
C16A C15A H15A 121.4 . . ?
C13 C15A H15A 121.4 . . ?
C15A C16A C17A 121.2(17) . . ?
C15A C16A O10A 124.8(17) . . ?
C17A C16A O10A 113.9(16) . . ?
C16A C17A C11 122.0(16) . . ?
C16A C17A H17A 119.0 . . ?
C11 C17A H17A 119.0 . . ?
C13 C15B C16B 121.4(15) . . ?
C13 C15B H15B 119.3 . . ?
C16B C15B H15B 119.3 . . ?
C17B C16B O10B 125.0(17) . . ?
C17B C16B C15B 119.9(17) . . ?
O10B C16B C15B 115.0(16) . . ?
C16B C17B C11 117.9(16) . . ?
C16B C17B H17B 121.0 . . ?
C11 C17B H17B 121.0 . . ?
C18B C18B O10B 150(3) 3_655 . ?
O12 C19 O11 122.2(8) . . ?
O12 C19 C20 121.3(8) . . ?
O11 C19 C20 116.4(8) . . ?
C26A C20 C26B 24.4(9) . . ?
C26A C20 C21 121.9(11) . . ?
C26B C20 C21 117.1(10) . . ?
C26A C20 C19 115.7(11) . . ?
C26B C20 C19 122.1(10) . . ?
C21 C20 C19 120.1(8) . . ?
C22 C21 C20 119.5(8) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C24B 123.6(12) . . ?
C21 C22 C24A 117.9(11) . . ?
C24B C22 C24A 19.7(11) . . ?
C21 C22 C23 120.2(8) . . ?
C24B C22 C23 115.8(12) . . ?
C24A C22 C23 120.3(10) . . ?
O14 C23 O13 123.6(9) . . ?
O14 C23 C22 120.8(9) . . ?
O13 C23 C22 115.5(8) . . ?
C25A C24A C22 120.4(17) . . ?
C25A C24A H24A 119.8 . . ?
C22 C24A H24A 119.8 . . ?
C24A C25A O15A 124.1(19) . . ?
C24A C25A C26A 121.5(19) . . ?
O15A C25A C26A 113.5(18) . . ?
C20 C26A C25A 115.4(17) . . ?
C20 C26A H26A 122.3 . . ?
C25A C26A H26A 122.3 . . ?
O15A C27A H27A 109.5 . . ?
O15A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
O15A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C22 C24B C25B 117(2) . . ?
C22 C24B H24B 121.4 . . ?
C25B C24B H24B 121.4 . . ?
O15B C25B C24B 129(2) . . ?
O15B C25B C26B 111.1(19) . . ?
C24B C25B C26B 120(2) . . ?
C20 C26B C25B 121.0(16) . . ?
C20 C26B H26B 119.5 . . ?
C25B C26B H26B 119.5 . . ?
O15B C27B H27D 109.5 . . ?
O15B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
O15B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
O17 C28 O16 125.1(8) . . ?
O17 C28 C29 117.1(8) . . ?
O16 C28 C29 117.8(8) . . ?
C35 C29 C30 121.2(9) . . ?
C35 C29 C28 120.3(8) . . ?
C30 C29 C28 118.5(9) . . ?
C31 C30 C29 122.2(11) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C33 C31 C30 116.9(9) . . ?
C33 C31 C32 123.6(10) . . ?
C30 C31 C32 119.4(10) . . ?
O19 C32 O18A 127.4(15) . . ?
O19 C32 O18B 125.0(12) . . ?
O18A C32 O18B 31.0(13) . . ?
O19 C32 C31 115.4(9) . . ?
O18A C32 C31 115.1(14) . . ?
O18B C32 C31 116.5(11) . . ?
C31 C33 C34 123.6(9) . . ?
C31 C33 H33 118.2 . . ?
C34 C33 H33 118.2 . . ?
O20 C34 C35 120.3(10) . . ?
O20 C34 C33 121.4(10) . . ?
C35 C34 C33 118.2(10) . . ?
C34 C35 C29 118.0(9) . . ?
C34 C35 H35 121.0 . . ?
C29 C35 H35 121.0 . . ?
O20 C36A H36A 109.5 . . ?
O20 C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
O20 C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
O20 C36B H36D 109.5 . . ?
O20 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
O20 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
O21 C37 O22 122.7(9) . . ?
O21 C37 C38 117.7(8) . . ?
O22 C37 C38 119.7(8) . . ?
C44 C38 C39 119.1(9) . . ?
C44 C38 C37 120.6(8) . . ?
C39 C38 C37 120.3(8) . . ?
C40 C39 C38 119.8(8) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C42 120.8(8) . . ?
C39 C40 C41 119.4(8) . . ?
C42 C40 C41 119.8(9) . . ?
O24 C41 O23 126.7(8) . . ?
O24 C41 C40 117.6(8) . . ?
O23 C41 C40 115.7(9) . . ?
C43 C42 C40 120.0(9) . . ?
C43 C42 H42 120.0 . . ?
C40 C42 H42 120.0 . . ?
C42 C43 O25 123.6(10) . . ?
C42 C43 C44 119.5(9) . . ?
O25 C43 C44 116.9(9) . . ?
C38 C44 C43 120.8(9) . . ?
C38 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
O25 C45A H45A 109.5 . . ?
O25 C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
O25 C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
O25 C45B H45D 109.5 . . ?
O25 C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
O25 C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
O27 C46 O26 122.6(8) . . ?
O27 C46 C47 121.6(8) . . ?
O26 C46 C47 115.7(8) . . ?
C48 C47 C49 121.2(9) . . ?
C48 C47 C46 118.5(8) . . ?
C49 C47 C46 120.3(8) . . ?
C47 C48 C47 119.6(11) 3_556 . ?
C50 C49 C47 121.4(11) . . ?
C50 C49 C50 17.7(12) . 3_556 ?
C47 C49 C50 113.9(9) . 3_556 ?
C50 C50 C49 117(4) 3_556 . ?
C50 C50 O28 95.7(8) 3_556 . ?
C49 C50 O28 117.4(14) . . ?
C50 C50 O28 64.0(6) 3_556 3_556 ?
C49 C50 O28 134.5(15) . 3_556 ?
O28 C50 O28 32.0(8) . 3_556 ?
C50 C50 C49 45(3) 3_556 3_556 ?
C49 C50 C49 120.0(12) . 3_556 ?
O28 C50 C49 120.8(12) . 3_556 ?
O28 C50 C49 93.1(10) 3_556 3_556 ?
O28 C51A O28 35.2(12) 3_556 . ?
O28 C51A C51A 44.2(18) 3_556 3_556 ?
O28 C51A C51A 38.1(13) . 3_556 ?
O28 C51B O28 30(2) 3_556 . ?
C1 O1 Zn6 124.0(6) . 4_656 ?
Zn2 O1H Zn3 115.5(3) . 4_556 ?
Zn2 O1H Zn4 117.2(3) . 4_556 ?
Zn3 O1H Zn4 101.9(2) 4_556 4_556 ?
C1 O2 Zn1 138.7(6) . . ?
Zn5 O2H Zn1 112.6(3) . 4_456 ?
Zn5 O2H Zn6 114.2(3) . 1_655 ?
Zn1 O2H Zn6 107.4(2) 4_456 1_655 ?
C5 O3 Zn3 129.5(6) . 4_556 ?
C5 O4 Zn2 112.7(5) . . ?
C9A O5A C7 115.6(17) . . ?
C7 O5B C9B 118.8(13) . . ?
C10 O6 Zn2 120.5(6) . . ?
C10 O7 Zn4 122.7(5) . 4_556 ?
C14 O8 Zn3 123.7(6) . 4_456 ?
C14 O9 Zn4 136.3(6) . 4_456 ?
C16A O10A C18A 119.6(18) . . ?
C16B O10B C18B 118.8(16) . . ?
C19 O11 Zn2 113.8(5) . . ?
C19 O12 Zn6 136.6(6) . 5_566 ?
C23 O13 Zn3 117.0(6) . . ?
C27A O15A C25A 119.3(18) . . ?
C25B O15B C27B 112.1(19) . . ?
C28 O16 Zn3 120.3(6) . . ?
C28 O17 Zn4 126.6(6) . . ?
C32 O18A Zn1 147.6(18) . 4_456 ?
C32 O18B Zn1 131.9(13) . 4_456 ?
C32 O19 Zn5 116.9(9) . . ?
C32 O19 H19 116(6) . . ?
Zn5 O19 H19 122(6) . . ?
C34 O20 C36B 122.1(11) . . ?
C34 O20 C36A 119(2) . . ?
C36B O20 C36A 118(3) . . ?
C37 O21 Zn5 123.2(6) . . ?
C37 O22 Zn6 124.5(6) . 1_655 ?
C37 O22 Zn4 123.1(5) . 8_665 ?
Zn6 O22 Zn4 103.1(2) 1_655 8_665 ?
C41 O23 Zn1 127.6(6) . 4_356 ?
C41 O24 Zn6 134.7(6) . . ?
C45B O25 C43 129(2) . . ?
C45B O25 C45A 112(2) . . ?
C43 O25 C45A 118.8(10) . . ?
C46 O26 Zn5 116.4(5) . . ?
C46 O27 Zn4 139.1(6) . 8_665 ?
O28 O28 C51B 106(6) 3_556 3_556 ?
O28 O28 C51A 83(3) 3_556 3_556 ?
C51B O28 C51A 25(3) 3_556 3_556 ?
O28 O28 C50 84.1(7) 3_556 . ?
C51B O28 C50 138(3) 3_556 . ?
C51A O28 C50 129(2) 3_556 . ?
O28 O28 C51A 62(3) 3_556 . ?
C51B O28 C51A 102(2) 3_556 . ?
C51A O28 C51A 98(3) 3_556 . ?
C50 O28 C51A 118.9(17) . . ?
O28 O28 C50 63.9(7) 3_556 3_556 ?
C51B O28 C50 138(4) 3_556 3_556 ?
C51A O28 C50 119(3) 3_556 3_556 ?
C50 O28 C50 20.3(11) . 3_556 ?
C51A O28 C50 107(2) . 3_556 ?
O28 O28 C51B 44(4) 3_556 . ?
C51B O28 C51B 100(5) 3_556 . ?
C51A O28 C51B 88.3(19) 3_556 . ?
C50 O28 C51B 115(2) . . ?
C51A O28 C51B 19(2) . . ?
C50 O28 C51B 98(3) 3_556 . ?
O107 O100 O106 117(2) . 4_456 ?
O107 O100 O112 111.4(19) . . ?
O106 O100 O112 110.1(19) 4_456 . ?
O100 O106 O104 111(2) 4_556 4_656 ?
O113 O107 O100 124(3) . . ?
O113 O107 O105 98(3) . 4_556 ?
O100 O107 O105 135(3) . 4_556 ?
O109 O112 O100 130(3) . . ?
O23 Zn1 O2 101.5(3) 4_656 . ?
O23 Zn1 O2H 95.3(2) 4_656 4_556 ?
O2 Zn1 O2H 93.4(3) . 4_556 ?
O23 Zn1 O2W 89.6(3) 4_656 . ?
O2 Zn1 O2W 166.7(3) . . ?
O2H Zn1 O2W 92.8(3) 4_556 . ?
O23 Zn1 O1W 93.6(3) 4_656 . ?
O2 Zn1 O1W 84.0(3) . . ?
O2H Zn1 O1W 171.0(3) 4_556 . ?
O2W Zn1 O1W 88.0(3) . . ?
O23 Zn1 O18A 173.4(7) 4_656 4_556 ?
O2 Zn1 O18A 76.2(8) . 4_556 ?
O2H Zn1 O18A 91.0(7) 4_556 4_556 ?
O2W Zn1 O18A 92.0(8) . 4_556 ?
O1W Zn1 O18A 80.1(7) . 4_556 ?
O23 Zn1 O18B 164.2(5) 4_656 4_556 ?
O2 Zn1 O18B 93.0(5) . 4_556 ?
O2H Zn1 O18B 89.8(4) 4_556 4_556 ?
O2W Zn1 O18B 75.3(5) . 4_556 ?
O1W Zn1 O18B 81.7(5) . 4_556 ?
O18A Zn1 O18B 16.8(7) 4_556 4_556 ?
O4 Zn2 O11 96.9(3) . . ?
O4 Zn2 O1H 115.9(3) . . ?
O11 Zn2 O1H 127.3(3) . . ?
O4 Zn2 O6 105.7(3) . . ?
O11 Zn2 O6 103.5(3) . . ?
O1H Zn2 O6 105.5(2) . . ?
O13 Zn3 O16 138.0(3) . . ?
O13 Zn3 O1H 109.9(3) . 4_456 ?
O16 Zn3 O1H 107.5(2) . 4_456 ?
O13 Zn3 O8 99.4(3) . 4_556 ?
O16 Zn3 O8 95.5(3) . 4_556 ?
O1H Zn3 O8 95.4(2) 4_456 4_556 ?
O13 Zn3 O3 84.6(3) . 4_456 ?
O16 Zn3 O3 79.8(3) . 4_456 ?
O1H Zn3 O3 85.5(2) 4_456 4_456 ?
O8 Zn3 O3 175.2(2) 4_556 4_456 ?
O9 Zn4 O17 107.2(2) 4_556 . ?
O9 Zn4 O27 88.2(2) 4_556 8_655 ?
O17 Zn4 O27 95.3(2) . 8_655 ?
O9 Zn4 O7 160.5(2) 4_556 4_456 ?
O17 Zn4 O7 91.3(2) . 4_456 ?
O27 Zn4 O7 84.2(2) 8_655 4_456 ?
O9 Zn4 O1H 94.1(2) 4_556 4_456 ?
O17 Zn4 O1H 95.5(2) . 4_456 ?
O27 Zn4 O1H 167.7(2) 8_655 4_456 ?
O7 Zn4 O1H 89.9(2) 4_456 4_456 ?
O9 Zn4 O22 82.1(2) 4_556 8_655 ?
O17 Zn4 O22 169.1(2) . 8_655 ?
O27 Zn4 O22 90.6(2) 8_655 8_655 ?
O7 Zn4 O22 80.1(2) 4_456 8_655 ?
O1H Zn4 O22 77.84(19) 4_456 8_655 ?
O19 Zn5 O2H 121.7(4) . . ?
O19 Zn5 O26 103.1(3) . . ?
O2H Zn5 O26 113.1(3) . . ?
O19 Zn5 O21 102.6(4) . . ?
O2H Zn5 O21 110.1(2) . . ?
O26 Zn5 O21 104.4(3) . . ?
O24 Zn6 O1 107.1(3) . 4_356 ?
O24 Zn6 O12 87.0(3) . 5_566 ?
O1 Zn6 O12 96.4(2) 4_356 5_566 ?
O24 Zn6 O2H 95.7(2) . 1_455 ?
O1 Zn6 O2H 95.1(2) 4_356 1_455 ?
O12 Zn6 O2H 166.9(2) 5_566 1_455 ?
O24 Zn6 O22 155.2(2) . 1_455 ?
O1 Zn6 O22 96.6(2) 4_356 1_455 ?
O12 Zn6 O22 83.1(2) 5_566 1_455 ?
O2H Zn6 O22 89.3(2) 1_455 1_455 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.19
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.144
