# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Bo, Qi-Bing'
_publ_contact_author_email       'chm boqb@ujn.edu.cn'

_publ_section_title              
;
Novel metal-organic frameworks (MOFs)
based on heterometallic nodes and 5-methylisophthalate linkers
;
_publ_author_name                'Qi-Bing Bo'
#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 788693'
#TrackingRef '- cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H52.50 K1.50 O32 Zn5'
_chemical_formula_weight         1598.96

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'
K K 0.2009 0.2494 '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           Orthorhombic
_symmetry_space_group_name_H-M   Pna21

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

_cell_length_a                   14.1795(3)
_cell_length_b                   23.7646(5)
_cell_length_c                   18.7113(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6305.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3244
_exptl_absorpt_coefficient_mu    2.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8046
_exptl_absorpt_correction_T_max  0.8521
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41659
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         24.89
_reflns_number_total             10761
_reflns_number_gt                8118
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0980P)^2^+6.1520P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.540(19)
_refine_ls_number_reflns         10761
_refine_ls_number_parameters     891
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1674
_refine_ls_wR_factor_gt          0.1485
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Zn1 Zn 0.68291(8) 0.42799(5) 0.18806(6) 0.0285(3) Uani 1 1 d . . .
Zn2 Zn 0.87827(9) 0.49963(6) 0.24298(12) 0.0215(2) Uani 1 1 d . . .
Zn3 Zn 1.07339(9) 0.57110(5) 0.30159(6) 0.0277(3) Uani 1 1 d . . .
Zn4 Zn 1.05304(8) 0.90848(5) 0.29438(6) 0.0269(3) Uani 1 1 d . . .
Zn5 Zn 0.80207(8) 0.59224(5) 0.69318(6) 0.0256(3) Uani 1 1 d . . .
K1 K 0.8756(2) 1.00043(13) 0.2449(3) 0.0311(4) Uani 1 1 d . . .
K2 K 0.9422(10) 0.6862(5) 0.4299(6) 0.089(5) Uani 0.285(7) 1 d P . .
K3 K 0.7994(12) 0.3212(7) 0.0519(8) 0.078(6) Uani 0.215(7) 1 d P . .
O1 O 0.6666(6) 0.4248(3) 0.2928(6) 0.035(2) Uani 1 1 d . . .
O2 O 0.7654(5) 0.4965(3) 0.3135(4) 0.0363(17) Uani 1 1 d . . .
O3 O 0.7619(7) 0.5824(3) 0.5554(4) 0.049(2) Uani 1 1 d . . .
O4 O 0.7511(5) 0.5240(3) 0.6470(4) 0.0315(19) Uani 1 1 d . . .
O5 O 0.7729(5) 0.4936(3) 0.1560(4) 0.0286(18) Uani 1 1 d . . .
O6 O 0.7354(6) 0.4380(3) 0.0677(4) 0.039(2) Uani 1 1 d . . .
O7 O 0.8061(5) 0.4962(3) -0.1856(4) 0.0439(19) Uani 1 1 d . . .
O8 O 0.8307(6) 0.5879(4) -0.2051(6) 0.040(2) Uani 1 1 d . . .
O9 O 0.7843(5) 0.3670(3) 0.1921(5) 0.0430(18) Uani 1 1 d . . .
O10 O 0.9032(5) 0.4130(3) 0.2461(4) 0.0318(16) Uani 1 1 d . . .
O11 O 0.7639(5) 0.1662(3) 0.1928(4) 0.0384(17) Uani 1 1 d . . .
O12 O 0.8782(6) 0.1130(3) 0.2353(6) 0.062(3) Uani 1 1 d . . .
O13 O 0.9888(5) 0.5056(3) 0.1705(4) 0.0305(16) Uani 1 1 d . . .
O14 O 1.0901(6) 0.5740(3) 0.1959(6) 0.033(2) Uani 1 1 d . . .
O15 O 1.0180(5) 0.4939(3) -0.1677(4) 0.0308(19) Uani 1 1 d . . .
O16 O 0.9715(5) 0.4391(3) -0.0815(4) 0.036(2) Uani 1 1 d . . .
O17 O 0.8578(5) 0.5854(3) 0.2427(4) 0.0332(16) Uani 1 1 d . . .
O18 O 0.9732(5) 0.6338(3) 0.2959(4) 0.0373(17) Uani 1 1 d . . .
O19 O 0.9848(4) 0.8361(3) 0.2905(4) 0.0321(16) Uani 1 1 d . . .
O20 O 0.8616(6) 0.8862(3) 0.2553(5) 0.047(2) Uani 1 1 d . . .
O21 O 1.0000(5) 0.9734(3) 0.3446(4) 0.0323(19) Uani 1 1 d . . .
O22 O 1.0097(6) 0.9144(3) 0.4358(5) 0.050(2) Uani 1 1 d . . .
O23 O 0.9337(5) 0.9905(3) 0.6813(4) 0.0389(17) Uani 1 1 d . . .
O24 O 0.9268(6) 1.0830(4) 0.6907(6) 0.038(2) Uani 1 1 d . . .
O25 O 0.5874(6) 0.3715(3) 0.1543(5) 0.052(2) Uani 1 1 d . . .
H25C H 0.5999 0.3375 0.1435 0.062 Uiso 1 1 d R . .
H25D H 0.5336 0.3724 0.1743 0.062 Uiso 1 1 d R . .
O26 O 1.1806(6) 0.6227(4) 0.3277(4) 0.049(2) Uani 1 1 d . . .
H26D H 1.2263 0.6194 0.2986 0.059 Uiso 1 1 d R . .
H26E H 1.2032 0.6243 0.3697 0.059 Uiso 1 1 d R . .
O27 O 1.1821(5) 0.8947(3) 0.3277(4) 0.037(2) Uani 1 1 d . . .
O28 O 0.9310(5) 0.6070(3) 0.6535(4) 0.039(2) Uani 1 1 d . . .
O29 O 0.6466(15) 0.2524(5) 0.1178(13) 0.046(5) Uani 0.50 1 d P . .
H29C H 0.6705 0.2245 0.1396 0.055 Uiso 0.50 1 d PR . .
H29D H 0.5925 0.2432 0.1022 0.055 Uiso 0.50 1 d PR . .
O30 O 1.0340(10) 0.7411(5) 0.5489(8) 0.040(3) Uani 0.50 1 d P . .
H30A H 1.0022 0.7373 0.5871 0.048 Uiso 0.50 1 d PR . .
H30B H 1.0443 0.7758 0.5411 0.048 Uiso 0.50 1 d PR . .
O31 O 0.5630(9) 0.6362(5) 0.5620(7) 0.034(3) Uani 0.50 1 d P . .
H31C H 0.5544 0.6085 0.5340 0.041 Uiso 0.50 1 d PR . .
H31D H 0.5488 0.6660 0.5392 0.041 Uiso 0.50 1 d PR . .
O32 O 0.7101(11) 0.3716(6) -0.0493(8) 0.050(5) Uani 0.50 1 d P . .
H32B H 0.6840 0.4009 -0.0324 0.059 Uiso 0.50 1 d PR . .
H32C H 0.6667 0.3495 -0.0634 0.059 Uiso 0.50 1 d PR . .
O33 O 1.1277(16) 0.7471(6) 0.3641(16) 0.062(7) Uani 0.50 1 d P . .
H33C H 1.0891 0.7649 0.3377 0.074 Uiso 0.50 1 d PR . .
H33D H 1.1358 0.7143 0.3469 0.074 Uiso 0.50 1 d PR . .
O34 O 0.9666(13) 0.7995(6) 0.4354(8) 0.058(5) Uani 0.50 1 d P . .
H34C H 0.9802 0.8068 0.3921 0.069 Uiso 0.50 1 d PR . .
H34D H 0.9178 0.8183 0.4465 0.069 Uiso 0.50 1 d PR . .
O35 O 1.0458(14) 0.6276(6) 0.5379(8) 0.067(6) Uani 0.50 1 d P . .
H35A H 1.0679 0.5981 0.5186 0.080 Uiso 0.50 1 d PR . .
H35B H 1.0043 0.6191 0.5688 0.080 Uiso 0.50 1 d PR . .
O36 O 0.7552(11) 0.6541(6) 0.4453(7) 0.046(4) Uani 0.50 1 d P . .
H36D H 0.7171 0.6642 0.4126 0.069 Uiso 0.50 1 d PR . .
H36E H 0.7603 0.6185 0.4452 0.069 Uiso 0.50 1 d PR . .
C1 C 0.7073(8) 0.4580(5) 0.3330(6) 0.029(3) Uani 1 1 d . . .
C2 C 0.7443(8) 0.5358(5) 0.5792(6) 0.026(3) Uani 1 1 d . . .
C3 C 0.6908(7) 0.4519(5) 0.4142(6) 0.021(3) Uani 1 1 d . . .
C4 C 0.7192(7) 0.4946(5) 0.4581(6) 0.023(2) Uani 1 1 d . . .
H4 H 0.7428 0.5279 0.4390 0.028 Uiso 1 1 calc R . .
C5 C 0.7122(8) 0.4876(5) 0.5317(7) 0.027(3) Uani 1 1 d . . .
C6 C 0.6778(7) 0.4381(5) 0.5597(7) 0.023(3) Uani 1 1 d . . .
H6 H 0.6742 0.4337 0.6090 0.028 Uiso 1 1 calc R . .
C7 C 0.6486(8) 0.3945(5) 0.5155(6) 0.025(3) Uani 1 1 d . . .
C8 C 0.6536(8) 0.4032(5) 0.4398(6) 0.023(3) Uani 1 1 d . . .
H8 H 0.6315 0.3758 0.4085 0.028 Uiso 1 1 calc R . .
C9 C 0.6174(8) 0.3383(5) 0.5483(7) 0.044(3) Uani 1 1 d . . .
H9A H 0.6719 0.3179 0.5644 0.066 Uiso 1 1 calc R . .
H9B H 0.5846 0.3165 0.5130 0.066 Uiso 1 1 calc R . .
H9C H 0.5763 0.3454 0.5881 0.066 Uiso 1 1 calc R . .
C10 C 0.7696(8) 0.4830(5) 0.0883(6) 0.027(3) Uani 1 1 d . . .
C11 C 0.8197(7) 0.5447(6) -0.1646(7) 0.030(3) Uani 1 1 d . . .
C12 C 0.8025(7) 0.5266(5) 0.0352(6) 0.023(3) Uani 1 1 d . . .
C13 C 0.7990(7) 0.5154(5) -0.0366(6) 0.026(3) Uani 1 1 d . . .
H13 H 0.7801 0.4802 -0.0530 0.031 Uiso 1 1 calc R . .
C14 C 0.8238(7) 0.5572(5) -0.0842(6) 0.019(3) Uani 1 1 d . . .
C15 C 0.8532(8) 0.6088(5) -0.0611(6) 0.028(3) Uani 1 1 d . . .
H15 H 0.8712 0.6360 -0.0941 0.033 Uiso 1 1 calc R . .
C16 C 0.8562(8) 0.6212(5) 0.0136(6) 0.026(3) Uani 1 1 d . . .
C17 C 0.8317(7) 0.5791(4) 0.0602(7) 0.024(3) Uani 1 1 d . . .
H17 H 0.8346 0.5856 0.1092 0.029 Uiso 1 1 calc R . .
C18 C 0.8840(9) 0.6796(5) 0.0421(7) 0.044(3) Uani 1 1 d . . .
H18A H 0.8287 0.6988 0.0588 0.066 Uiso 1 1 calc R . .
H18B H 0.9127 0.7011 0.0045 0.066 Uiso 1 1 calc R . .
H18C H 0.9279 0.6754 0.0808 0.066 Uiso 1 1 calc R . .
C19 C 0.8626(8) 0.3697(5) 0.2271(7) 0.030(3) Uani 1 1 d . . .
C20 C 0.8433(7) 0.1596(4) 0.2216(6) 0.033(3) Uani 1 1 d . . .
C21 C 0.9051(6) 0.3127(3) 0.2445(6) 0.020(2) Uani 1 1 d . . .
C22 C 0.8563(8) 0.2642(5) 0.2264(6) 0.031(3) Uani 1 1 d . . .
H22 H 0.7976 0.2666 0.2044 0.037 Uiso 1 1 calc R . .
C23 C 0.8960(7) 0.2116(4) 0.2414(6) 0.029(2) Uani 1 1 d . . .
C24 C 0.9839(7) 0.2086(4) 0.2736(6) 0.029(3) Uani 1 1 d . . .
H24 H 1.0111 0.1735 0.2817 0.035 Uiso 1 1 calc R . .
C25 C 1.0325(9) 0.2573(4) 0.2940(10) 0.034(3) Uani 1 1 d . . .
C26 C 0.9932(7) 0.3096(4) 0.2771(6) 0.024(2) Uani 1 1 d . . .
H26A H 1.0261 0.3424 0.2877 0.028 Uiso 1 1 calc R . .
C27 C 1.1286(10) 0.2521(4) 0.3295(11) 0.046(5) Uani 1 1 d . . .
H27A H 1.1609 0.2198 0.3108 0.068 Uiso 1 1 calc R . .
H27B H 1.1206 0.2479 0.3801 0.068 Uiso 1 1 calc R . .
H27C H 1.1650 0.2853 0.3199 0.068 Uiso 1 1 calc R . .
C28 C 1.0466(7) 0.5436(4) 0.1528(6) 0.019(2) Uani 1 1 d . . .
C29 C 1.0124(7) 0.4832(4) -0.1026(6) 0.023(3) Uani 1 1 d . . .
C30 C 1.0631(7) 0.5531(5) 0.0767(6) 0.020(3) Uani 1 1 d . . .
C31 C 1.0359(7) 0.5126(5) 0.0242(6) 0.021(2) Uani 1 1 d . . .
H31 H 1.0110 0.4782 0.0388 0.025 Uiso 1 1 calc R . .
C32 C 1.0462(7) 0.5238(5) -0.0488(6) 0.021(2) Uani 1 1 d . . .
C33 C 1.0811(7) 0.5769(5) -0.0695(7) 0.025(3) Uani 1 1 d . . .
H33 H 1.0867 0.5851 -0.1180 0.030 Uiso 1 1 calc R . .
C34 C 1.1075(8) 0.6174(5) -0.0199(6) 0.023(2) Uani 1 1 d . . .
C35 C 1.0996(8) 0.6049(5) 0.0499(6) 0.022(2) Uani 1 1 d . . .
H35 H 1.1193 0.6318 0.0829 0.026 Uiso 1 1 calc R . .
C36 C 1.1409(8) 0.6742(4) -0.0447(6) 0.032(3) Uani 1 1 d . . .
H36A H 1.0935 0.7019 -0.0345 0.048 Uiso 1 1 calc R . .
H36B H 1.1524 0.6731 -0.0952 0.048 Uiso 1 1 calc R . .
H36C H 1.1982 0.6838 -0.0202 0.048 Uiso 1 1 calc R . .
C37 C 0.8963(7) 0.6305(4) 0.2617(5) 0.025(2) Uani 1 1 d . . .
C38 C 0.9013(8) 0.8412(4) 0.2637(5) 0.032(3) Uani 1 1 d . . .
C39 C 0.8501(7) 0.6854(4) 0.2436(6) 0.029(2) Uani 1 1 d . . .
C40 C 0.8928(8) 0.7350(5) 0.2611(6) 0.029(2) Uani 1 1 d . . .
H40 H 0.9508 0.7338 0.2843 0.035 Uiso 1 1 calc R . .
C41 C 0.8540(7) 0.7863(4) 0.2460(6) 0.027(2) Uani 1 1 d . . .
C42 C 0.7654(7) 0.7884(5) 0.2115(6) 0.032(3) Uani 1 1 d . . .
H42 H 0.7388 0.8229 0.1996 0.039 Uiso 1 1 calc R . .
C43 C 0.7189(8) 0.7393(5) 0.1955(8) 0.026(2) Uani 1 1 d . . .
C44 C 0.7625(7) 0.6883(4) 0.2111(6) 0.030(3) Uani 1 1 d . . .
H44 H 0.7318 0.6550 0.1994 0.036 Uiso 1 1 calc R . .
C45 C 0.6234(9) 0.7406(5) 0.1593(8) 0.040(4) Uani 1 1 d . . .
H45A H 0.6048 0.7790 0.1516 0.059 Uiso 1 1 calc R . .
H45B H 0.5777 0.7223 0.1892 0.059 Uiso 1 1 calc R . .
H45C H 0.6271 0.7215 0.1142 0.059 Uiso 1 1 calc R . .
C46 C 0.9913(8) 0.9618(5) 0.4100(7) 0.032(3) Uani 1 1 d . . .
C47 C 0.9306(8) 1.0396(5) 0.6536(6) 0.028(3) Uani 1 1 d . . .
C48 C 0.9575(7) 1.0097(4) 0.4570(6) 0.022(2) Uani 1 1 d . . .
C49 C 0.9541(7) 1.0026(5) 0.5303(6) 0.025(3) Uani 1 1 d . . .
H49 H 0.9708 0.9679 0.5496 0.029 Uiso 1 1 calc R . .
C50 C 0.9267(8) 1.0450(5) 0.5753(7) 0.027(3) Uani 1 1 d . . .
C51 C 0.9012(8) 1.0977(5) 0.5433(6) 0.025(3) Uani 1 1 d . . .
H51 H 0.8828 1.1272 0.5728 0.030 Uiso 1 1 calc R . .
C52 C 0.9028(8) 1.1060(5) 0.4719(6) 0.025(3) Uani 1 1 d . . .
C53 C 0.9333(7) 1.0617(5) 0.4291(7) 0.030(3) Uani 1 1 d . . .
H53 H 0.9376 1.0672 0.3800 0.036 Uiso 1 1 calc R . .
C54 C 0.8760(8) 1.1617(5) 0.4413(7) 0.043(3) Uani 1 1 d . . .
H54A H 0.8128 1.1710 0.4555 0.064 Uiso 1 1 calc R . .
H54B H 0.8795 1.1601 0.3901 0.064 Uiso 1 1 calc R . .
H54C H 0.9186 1.1901 0.4587 0.064 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0330(7) 0.0296(7) 0.0228(7) 0.0003(8) -0.0019(6) -0.0109(5)
Zn2 0.0294(5) 0.0140(4) 0.0210(4) 0.0003(3) 0.0015(4) -0.0022(3)
Zn3 0.0380(6) 0.0253(7) 0.0199(7) 0.0005(7) -0.0015(6) -0.0118(5)
Zn4 0.0333(6) 0.0251(7) 0.0221(7) 0.0031(7) 0.0000(6) 0.0019(5)
Zn5 0.0359(6) 0.0183(6) 0.0226(7) -0.0005(7) 0.0001(6) -0.0008(5)
K1 0.0416(10) 0.0215(8) 0.0302(9) -0.0009(7) -0.0090(9) 0.0103(7)
K2 0.121(11) 0.086(9) 0.058(7) -0.014(6) -0.001(7) -0.012(8)
K3 0.106(13) 0.069(11) 0.058(9) -0.008(8) 0.004(8) -0.014(9)
O1 0.052(5) 0.032(4) 0.022(5) 0.000(4) -0.007(4) -0.004(4)
O2 0.047(4) 0.035(4) 0.027(4) 0.001(3) 0.011(3) -0.006(3)
O3 0.086(6) 0.035(5) 0.027(5) -0.002(4) -0.004(4) -0.014(4)
O4 0.043(4) 0.036(4) 0.015(4) -0.012(3) -0.001(3) -0.002(3)
O5 0.036(4) 0.028(4) 0.022(4) 0.004(3) -0.003(3) 0.007(3)
O6 0.058(5) 0.034(5) 0.024(5) 0.013(4) -0.009(4) -0.014(4)
O7 0.065(5) 0.041(5) 0.025(4) -0.004(3) -0.004(4) -0.016(4)
O8 0.060(5) 0.037(5) 0.024(5) 0.007(4) -0.005(4) -0.006(4)
O9 0.048(4) 0.027(4) 0.053(5) -0.004(4) -0.020(4) 0.002(3)
O10 0.041(4) 0.018(4) 0.036(4) -0.004(3) -0.007(3) -0.001(3)
O11 0.046(4) 0.026(4) 0.043(4) 0.002(4) -0.010(4) -0.011(3)
O12 0.075(6) 0.023(5) 0.088(7) -0.003(6) -0.024(5) -0.007(4)
O13 0.037(4) 0.027(4) 0.027(4) -0.009(3) 0.005(3) -0.002(3)
O14 0.046(4) 0.028(4) 0.025(5) -0.003(4) -0.006(4) -0.010(4)
O15 0.034(4) 0.040(5) 0.019(4) -0.003(3) -0.002(3) 0.002(3)
O16 0.045(5) 0.034(5) 0.028(5) -0.002(4) 0.003(4) -0.012(4)
O17 0.038(4) 0.020(4) 0.042(4) -0.001(4) -0.012(3) 0.000(3)
O18 0.040(4) 0.030(4) 0.042(4) -0.004(4) -0.013(4) 0.005(3)
O19 0.040(4) 0.022(3) 0.034(4) 0.004(3) -0.004(3) -0.009(3)
O20 0.055(5) 0.029(5) 0.058(6) -0.006(5) -0.012(4) -0.005(4)
O21 0.042(4) 0.036(5) 0.019(4) 0.001(3) 0.002(3) -0.002(3)
O22 0.081(6) 0.026(5) 0.044(5) -0.008(4) 0.014(5) 0.009(4)
O23 0.048(4) 0.038(4) 0.030(4) 0.001(3) -0.005(3) 0.006(3)
O24 0.067(5) 0.034(5) 0.013(4) -0.009(4) 0.002(4) 0.001(4)
O25 0.059(5) 0.051(5) 0.045(5) -0.011(4) 0.001(4) -0.029(4)
O26 0.049(5) 0.069(6) 0.028(5) 0.014(4) -0.002(3) -0.019(4)
O27 0.034(4) 0.044(5) 0.034(4) -0.004(4) 0.009(3) 0.006(3)
O28 0.032(4) 0.045(5) 0.041(5) -0.007(4) 0.002(3) 0.001(3)
O29 0.067(12) 0.023(9) 0.048(13) 0.009(6) -0.031(10) -0.007(6)
O30 0.051(8) 0.016(6) 0.053(9) -0.010(6) -0.003(7) 0.004(6)
O31 0.039(8) 0.030(7) 0.034(8) -0.006(6) -0.002(6) 0.011(6)
O32 0.090(12) 0.034(9) 0.025(8) -0.014(7) 0.026(8) -0.032(8)
O33 0.079(15) 0.056(13) 0.052(14) -0.009(8) 0.005(11) 0.004(8)
O34 0.112(13) 0.036(9) 0.025(8) 0.013(7) 0.009(8) -0.008(9)
O35 0.131(17) 0.032(9) 0.038(10) -0.015(8) 0.052(10) -0.021(10)
O36 0.080(10) 0.030(8) 0.029(7) -0.007(6) -0.024(7) -0.011(7)
C1 0.039(6) 0.024(6) 0.023(6) 0.000(5) -0.001(5) -0.001(5)
C2 0.031(6) 0.029(7) 0.018(6) -0.007(5) 0.001(4) 0.006(5)
C3 0.021(5) 0.023(6) 0.017(6) -0.004(5) 0.001(4) 0.010(4)
C4 0.026(5) 0.025(5) 0.020(6) -0.004(4) 0.000(4) 0.001(4)
C5 0.025(5) 0.030(6) 0.026(7) -0.002(5) 0.003(5) -0.002(5)
C6 0.023(5) 0.030(6) 0.017(6) -0.003(5) 0.001(4) 0.004(5)
C7 0.025(5) 0.026(6) 0.024(6) 0.004(5) 0.000(5) 0.004(4)
C8 0.030(6) 0.022(6) 0.017(6) 0.001(5) -0.003(5) 0.002(5)
C9 0.045(7) 0.047(8) 0.040(8) 0.000(6) 0.005(6) -0.004(6)
C10 0.027(5) 0.032(6) 0.021(6) 0.004(5) 0.002(4) 0.005(5)
C11 0.028(6) 0.037(7) 0.025(7) 0.000(5) 0.002(5) -0.006(5)
C12 0.024(5) 0.024(6) 0.021(6) 0.008(5) 0.003(4) 0.006(5)
C13 0.024(5) 0.028(6) 0.024(6) -0.001(5) 0.001(5) -0.007(4)
C14 0.025(5) 0.023(6) 0.009(5) 0.001(4) -0.002(4) 0.001(4)
C15 0.031(6) 0.029(6) 0.023(6) 0.005(5) -0.002(5) 0.002(5)
C16 0.028(5) 0.026(6) 0.026(6) -0.001(5) -0.002(4) -0.002(4)
C17 0.026(5) 0.028(6) 0.019(6) -0.001(5) -0.003(5) 0.003(4)
C18 0.056(7) 0.029(7) 0.046(8) -0.015(5) -0.005(6) -0.005(5)
C19 0.039(6) 0.022(6) 0.029(6) -0.001(5) -0.002(5) 0.008(5)
C20 0.042(6) 0.018(6) 0.039(6) 0.004(5) -0.007(5) -0.001(5)
C21 0.027(5) 0.014(5) 0.019(5) 0.001(5) -0.001(4) 0.002(4)
C22 0.036(6) 0.027(5) 0.029(7) 0.001(6) -0.005(5) 0.006(6)
C23 0.040(6) 0.023(5) 0.025(6) -0.002(6) -0.001(5) -0.003(5)
C24 0.037(6) 0.021(6) 0.028(6) 0.000(4) -0.006(4) 0.009(5)
C25 0.032(6) 0.036(6) 0.033(8) -0.002(6) -0.005(7) 0.004(5)
C26 0.027(5) 0.020(5) 0.024(5) -0.003(4) -0.002(4) 0.001(4)
C27 0.037(8) 0.030(7) 0.069(13) -0.007(5) -0.013(7) 0.008(4)
C28 0.026(5) 0.011(5) 0.021(6) -0.003(4) -0.002(4) 0.009(4)
C29 0.019(5) 0.029(6) 0.022(6) 0.001(5) -0.002(4) -0.002(4)
C30 0.026(6) 0.023(6) 0.012(6) -0.003(4) -0.001(4) 0.000(4)
C31 0.025(5) 0.019(5) 0.020(6) -0.003(4) 0.001(5) 0.004(4)
C32 0.020(5) 0.025(6) 0.019(6) -0.007(4) -0.001(4) 0.001(4)
C33 0.028(5) 0.032(6) 0.014(6) 0.003(5) 0.000(4) -0.003(4)
C34 0.027(5) 0.020(5) 0.021(6) -0.001(4) 0.008(4) 0.000(4)
C35 0.027(6) 0.017(5) 0.022(6) -0.003(4) -0.003(5) -0.001(4)
C36 0.050(6) 0.025(6) 0.022(6) 0.008(4) -0.006(5) -0.007(5)
C37 0.034(6) 0.024(6) 0.016(5) -0.006(5) 0.000(4) 0.000(5)
C38 0.047(6) 0.026(6) 0.023(6) 0.003(5) 0.003(5) -0.004(5)
C39 0.039(6) 0.027(6) 0.022(5) 0.002(6) 0.002(5) -0.002(5)
C40 0.034(6) 0.027(5) 0.026(7) 0.002(6) 0.003(5) -0.004(5)
C41 0.036(5) 0.024(5) 0.021(5) -0.002(6) 0.004(5) -0.007(5)
C42 0.040(6) 0.030(6) 0.027(6) 0.002(5) 0.000(5) 0.001(5)
C43 0.027(6) 0.030(5) 0.023(7) 0.010(6) 0.001(6) -0.004(5)
C44 0.036(6) 0.027(6) 0.026(6) 0.005(5) 0.007(5) -0.008(5)
C45 0.044(8) 0.044(7) 0.031(8) 0.015(5) -0.014(6) -0.010(5)
C46 0.029(6) 0.038(8) 0.028(7) -0.005(6) 0.007(5) -0.009(6)
C47 0.040(6) 0.026(6) 0.017(6) -0.001(5) -0.002(4) 0.002(5)
C48 0.023(5) 0.017(5) 0.025(6) -0.007(4) 0.002(4) -0.008(4)
C49 0.028(5) 0.026(6) 0.019(6) -0.002(4) -0.002(4) -0.005(4)
C50 0.031(6) 0.022(6) 0.026(6) -0.004(5) 0.005(4) 0.001(4)
C51 0.033(6) 0.024(6) 0.018(6) -0.005(5) 0.002(5) -0.004(5)
C52 0.033(6) 0.022(6) 0.020(6) 0.002(5) 0.003(5) -0.004(5)
C53 0.039(7) 0.036(7) 0.017(6) -0.006(5) 0.001(5) -0.010(5)
C54 0.062(8) 0.023(6) 0.043(7) 0.019(6) -0.007(6) 0.004(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds 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
Zn1 O1 1.975(11) . ?
Zn1 O25 2.010(8) . ?
Zn1 O9 2.043(7) . ?
Zn1 O5 2.103(7) . ?
Zn1 O23 2.226(7) 4_644 ?
Zn1 O6 2.385(8) . ?
Zn1 K3 3.956(16) . ?
Zn2 O17 2.058(6) . ?
Zn2 O2 2.076(7) . ?
Zn2 O13 2.078(7) . ?
Zn2 O10 2.091(6) . ?
Zn2 O5 2.214(7) . ?
Zn2 O15 2.232(8) 2_765 ?
Zn3 O14 1.994(11) . ?
Zn3 O26 2.012(8) . ?
Zn3 O18 2.061(6) . ?
Zn3 O15 2.096(8) 2_765 ?
Zn3 O16 2.292(8) 2_765 ?
Zn3 O7 2.352(8) 2_765 ?
Zn3 C29 2.522(11) 2_765 ?
Zn4 O21 1.957(7) . ?
Zn4 O27 1.961(7) . ?
Zn4 O24 1.972(11) 2_774 ?
Zn4 O19 1.975(6) . ?
Zn4 K1 3.458(3) . ?
Zn5 O8 1.948(11) 1_556 ?
Zn5 O4 1.974(7) . ?
Zn5 O11 1.991(6) 4_655 ?
Zn5 O28 2.004(8) . ?
Zn5 K1 3.471(3) 4_645 ?
K1 O4 2.627(8) 4_654 ?
K1 O21 2.647(8) . ?
K1 O12 2.682(8) 1_565 ?
K1 O20 2.729(8) . ?
K1 O7 2.888(9) 4_655 ?
K1 O23 2.962(8) 2_774 ?
K1 C47 3.373(12) 2_774 ?
K1 C11 3.412(12) 4_655 ?
K1 Zn5 3.471(3) 4_654 ?
K2 O34 2.72(2) . ?
K2 O36 2.77(2) . ?
K2 O18 2.834(14) . ?
K2 O35 2.86(2) . ?
K2 O30 2.891(18) . ?
K2 O16 3.227(15) 2_765 ?
K2 O33 3.24(3) . ?
K2 K3 4.32(2) 2_765 ?
K3 O35 2.52(3) 2_764 ?
K3 O32 2.57(2) . ?
K3 O30 2.79(2) 2_764 ?
K3 O9 2.848(18) . ?
K3 O6 2.934(19) . ?
K3 O29 2.98(3) . ?
K3 K2 4.32(2) 2_764 ?
O1 C1 1.234(14) . ?
O2 C1 1.285(13) . ?
O3 C2 1.220(13) . ?
O4 C2 1.303(13) . ?
O4 K1 2.627(8) 4_645 ?
O5 C10 1.293(13) . ?
O6 C10 1.236(13) . ?
O7 C11 1.232(14) . ?
O7 Zn3 2.352(8) 2_764 ?
O7 K1 2.888(9) 4_644 ?
O8 C11 1.287(15) . ?
O8 Zn5 1.948(11) 1_554 ?
O9 C19 1.290(13) . ?
O10 C19 1.231(12) . ?
O11 C20 1.258(12) . ?
O11 Zn5 1.991(6) 4_644 ?
O12 C20 1.239(12) . ?
O12 K1 2.682(8) 1_545 ?
O13 C28 1.262(12) . ?
O14 C28 1.245(13) . ?
O15 C29 1.247(12) . ?
O15 Zn3 2.096(8) 2_764 ?
O15 Zn2 2.232(8) 2_764 ?
O16 C29 1.260(12) . ?
O16 Zn3 2.292(8) 2_764 ?
O16 K2 3.227(15) 2_764 ?
O17 C37 1.255(12) . ?
O18 C37 1.267(12) . ?
O19 C38 1.291(12) . ?
O20 C38 1.219(12) . ?
O21 C46 1.259(14) . ?
O22 C46 1.253(14) . ?
O23 C47 1.278(13) . ?
O23 Zn1 2.226(7) 4_655 ?
O23 K1 2.962(8) 2_775 ?
O24 C47 1.244(14) . ?
O24 Zn4 1.972(11) 2_775 ?
O30 K3 2.79(2) 2_765 ?
O35 K3 2.52(3) 2_765 ?
C1 C3 1.543(16) . ?
C2 C5 1.520(16) . ?
C3 C8 1.359(16) . ?
C3 C4 1.367(16) . ?
C4 C5 1.392(16) . ?
C5 C6 1.377(15) . ?
C6 C7 1.388(16) . ?
C7 C8 1.432(15) . ?
C7 C9 1.535(16) . ?
C10 C12 1.509(16) . ?
C11 C14 1.534(16) . ?
C11 K1 3.412(12) 4_644 ?
C12 C13 1.372(16) . ?
C12 C17 1.394(15) . ?
C13 C14 1.380(15) . ?
C14 C15 1.366(16) . ?
C15 C16 1.429(16) . ?
C16 C17 1.372(16) . ?
C16 C18 1.540(14) . ?
C19 C21 1.517(13) . ?
C20 C23 1.491(14) . ?
C21 C22 1.387(13) . ?
C21 C26 1.393(14) . ?
C22 C23 1.399(14) . ?
C23 C24 1.386(15) . ?
C24 C25 1.402(14) . ?
C25 C26 1.397(14) . ?
C25 C27 1.520(19) . ?
C28 C30 1.462(16) . ?
C29 C32 1.474(15) . ?
C29 Zn3 2.522(11) 2_764 ?
C30 C35 1.426(16) . ?
C30 C31 1.429(15) . ?
C31 C32 1.399(16) . ?
C32 C33 1.411(15) . ?
C33 C34 1.389(16) . ?
C34 C35 1.345(16) . ?
C34 C36 1.502(14) . ?
C37 C39 1.498(14) . ?
C38 C41 1.505(14) . ?
C39 C40 1.364(14) . ?
C39 C44 1.384(15) . ?
C40 C41 1.367(14) . ?
C41 C42 1.413(15) . ?
C42 C43 1.374(14) . ?
C43 C44 1.392(14) . ?
C43 C45 1.515(17) . ?
C46 C48 1.518(15) . ?
C47 C50 1.472(17) . ?
C47 K1 3.373(12) 2_775 ?
C48 C49 1.382(16) . ?
C48 C53 1.383(15) . ?
C49 C50 1.370(16) . ?
C50 C51 1.435(16) . ?
C51 C52 1.351(15) . ?
C52 C53 1.392(16) . ?
C52 C54 1.492(14) . ?

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 Zn1 O25 102.0(4) . . ?
O1 Zn1 O9 91.0(3) . . ?
O25 Zn1 O9 90.7(3) . . ?
O1 Zn1 O5 112.5(3) . . ?
O25 Zn1 O5 144.6(3) . . ?
O9 Zn1 O5 96.3(3) . . ?
O1 Zn1 O23 89.8(3) . 4_644 ?
O25 Zn1 O23 85.8(3) . 4_644 ?
O9 Zn1 O23 176.5(3) . 4_644 ?
O5 Zn1 O23 86.6(3) . 4_644 ?
O1 Zn1 O6 167.9(3) . . ?
O25 Zn1 O6 88.8(3) . . ?
O9 Zn1 O6 83.5(3) . . ?
O5 Zn1 O6 57.8(3) . . ?
O23 Zn1 O6 96.4(3) 4_644 . ?
O1 Zn1 K3 131.5(3) . . ?
O25 Zn1 K3 69.5(3) . . ?
O9 Zn1 K3 43.6(3) . . ?
O5 Zn1 K3 92.2(3) . . ?
O23 Zn1 K3 134.5(3) 4_644 . ?
O6 Zn1 K3 47.6(3) . . ?
O17 Zn2 O2 85.9(3) . . ?
O17 Zn2 O13 92.1(3) . . ?
O2 Zn2 O13 177.7(3) . . ?
O17 Zn2 O10 177.8(4) . . ?
O2 Zn2 O10 94.4(3) . . ?
O13 Zn2 O10 87.6(3) . . ?
O17 Zn2 O5 88.1(3) . . ?
O2 Zn2 O5 86.9(3) . . ?
O13 Zn2 O5 91.9(3) . . ?
O10 Zn2 O5 94.1(3) . . ?
O17 Zn2 O15 91.5(3) . 2_765 ?
O2 Zn2 O15 91.9(3) . 2_765 ?
O13 Zn2 O15 89.2(3) . 2_765 ?
O10 Zn2 O15 86.3(3) . 2_765 ?
O5 Zn2 O15 178.8(3) . 2_765 ?
O14 Zn3 O26 97.5(3) . . ?
O14 Zn3 O18 90.3(3) . . ?
O26 Zn3 O18 95.3(3) . . ?
O14 Zn3 O15 111.8(3) . 2_765 ?
O26 Zn3 O15 148.1(3) . 2_765 ?
O18 Zn3 O15 96.9(3) . 2_765 ?
O14 Zn3 O16 169.8(3) . 2_765 ?
O26 Zn3 O16 92.4(3) . 2_765 ?
O18 Zn3 O16 86.3(3) . 2_765 ?
O15 Zn3 O16 59.2(3) 2_765 2_765 ?
O14 Zn3 O7 92.2(3) . 2_765 ?
O26 Zn3 O7 80.9(3) . 2_765 ?
O18 Zn3 O7 175.7(3) . 2_765 ?
O15 Zn3 O7 85.4(3) 2_765 2_765 ?
O16 Zn3 O7 91.9(3) 2_765 2_765 ?
O14 Zn3 C29 141.3(3) . 2_765 ?
O26 Zn3 C29 120.2(3) . 2_765 ?
O18 Zn3 C29 94.2(3) . 2_765 ?
O15 Zn3 C29 29.5(3) 2_765 2_765 ?
O16 Zn3 C29 29.9(3) 2_765 2_765 ?
O7 Zn3 C29 86.0(3) 2_765 2_765 ?
O21 Zn4 O27 109.7(3) . . ?
O21 Zn4 O24 116.6(3) . 2_774 ?
O27 Zn4 O24 101.2(3) . 2_774 ?
O21 Zn4 O19 121.1(3) . . ?
O27 Zn4 O19 108.9(3) . . ?
O24 Zn4 O19 97.1(3) 2_774 . ?
O21 Zn4 K1 49.5(2) . . ?
O27 Zn4 K1 150.4(2) . . ?
O24 Zn4 K1 77.1(3) 2_774 . ?
O19 Zn4 K1 100.6(2) . . ?
O8 Zn5 O4 117.4(3) 1_556 . ?
O8 Zn5 O11 98.5(4) 1_556 4_655 ?
O4 Zn5 O11 123.5(3) . 4_655 ?
O8 Zn5 O28 100.4(4) 1_556 . ?
O4 Zn5 O28 108.4(3) . . ?
O11 Zn5 O28 105.8(3) 4_655 . ?
O8 Zn5 K1 81.1(3) 1_556 4_645 ?
O4 Zn5 K1 48.7(2) . 4_645 ?
O11 Zn5 K1 102.4(2) 4_655 4_645 ?
O28 Zn5 K1 151.1(2) . 4_645 ?
O4 K1 O21 178.0(3) 4_654 . ?
O4 K1 O12 75.5(3) 4_654 1_565 ?
O21 K1 O12 106.3(3) . 1_565 ?
O4 K1 O20 102.2(3) 4_654 . ?
O21 K1 O20 75.9(3) . . ?
O12 K1 O20 176.6(3) 1_565 . ?
O4 K1 O7 73.2(2) 4_654 4_655 ?
O21 K1 O7 105.6(3) . 4_655 ?
O12 K1 O7 94.4(3) 1_565 4_655 ?
O20 K1 O7 82.4(2) . 4_655 ?
O4 K1 O23 109.2(3) 4_654 2_774 ?
O21 K1 O23 72.1(2) . 2_774 ?
O12 K1 O23 83.6(3) 1_565 2_774 ?
O20 K1 O23 99.7(2) . 2_774 ?
O7 K1 O23 176.3(3) 4_655 2_774 ?
O4 K1 C47 105.3(3) 4_654 2_774 ?
O21 K1 C47 75.3(3) . 2_774 ?
O12 K1 C47 103.7(3) 1_565 2_774 ?
O20 K1 C47 79.3(3) . 2_774 ?
O7 K1 C47 160.9(3) 4_655 2_774 ?
O23 K1 C47 22.1(2) 2_774 2_774 ?
O4 K1 C11 74.0(3) 4_654 4_655 ?
O21 K1 C11 105.4(3) . 4_655 ?
O12 K1 C11 74.7(3) 1_565 4_655 ?
O20 K1 C11 102.2(3) . 4_655 ?
O7 K1 C11 20.5(3) 4_655 4_655 ?
O23 K1 C11 156.6(3) 2_774 4_655 ?
C47 K1 C11 178.4(4) 2_774 4_655 ?
O4 K1 Zn4 145.0(2) 4_654 . ?
O21 K1 Zn4 34.22(16) . . ?
O12 K1 Zn4 129.7(2) 1_565 . ?
O20 K1 Zn4 53.51(18) . . ?
O7 K1 Zn4 120.5(2) 4_655 . ?
O23 K1 Zn4 59.33(15) 2_774 . ?
C47 K1 Zn4 50.6(2) 2_774 . ?
C11 K1 Zn4 130.7(3) 4_655 . ?
O4 K1 Zn5 34.38(16) 4_654 4_654 ?
O21 K1 Zn5 146.4(2) . 4_654 ?
O12 K1 Zn5 50.5(2) 1_565 4_654 ?
O20 K1 Zn5 126.3(2) . 4_654 ?
O7 K1 Zn5 59.97(15) 4_655 4_654 ?
O23 K1 Zn5 120.3(2) 2_774 4_654 ?
C47 K1 Zn5 128.9(3) 2_774 4_654 ?
C11 K1 Zn5 49.9(2) 4_655 4_654 ?
Zn4 K1 Zn5 179.32(19) . 4_654 ?
O34 K2 O36 113.0(6) . . ?
O34 K2 O18 116.7(5) . . ?
O36 K2 O18 96.9(5) . . ?
O34 K2 O35 113.0(6) . . ?
O36 K2 O35 106.5(6) . . ?
O18 K2 O35 109.3(5) . . ?
O34 K2 O30 57.7(4) . . ?
O36 K2 O30 118.3(6) . . ?
O18 K2 O30 144.1(6) . . ?
O35 K2 O30 56.2(5) . . ?
O34 K2 O16 150.3(6) . 2_765 ?
O36 K2 O16 96.6(5) . 2_765 ?
O18 K2 O16 58.5(3) . 2_765 ?
O35 K2 O16 53.3(4) . 2_765 ?
O30 K2 O16 107.2(5) . 2_765 ?
O34 K2 O33 57.9(5) . . ?
O36 K2 O33 159.5(7) . . ?
O18 K2 O33 74.6(5) . . ?
O35 K2 O33 93.9(7) . . ?
O30 K2 O33 74.1(6) . . ?
O16 K2 O33 94.5(5) 2_765 . ?
O34 K2 K3 85.0(5) . 2_765 ?
O36 K2 K3 138.1(5) . 2_765 ?
O18 K2 K3 108.5(5) . 2_765 ?
O35 K2 K3 34.0(4) . 2_765 ?
O30 K2 K3 39.6(4) . 2_765 ?
O16 K2 K3 71.0(4) 2_765 2_765 ?
O33 K2 K3 62.0(6) . 2_765 ?
O35 K3 O32 97.4(7) 2_764 . ?
O35 K3 O30 61.1(6) 2_764 2_764 ?
O32 K3 O30 130.5(8) . 2_764 ?
O35 K3 O9 88.7(6) 2_764 . ?
O32 K3 O9 117.6(7) . . ?
O30 K3 O9 106.6(7) 2_764 . ?
O35 K3 O6 79.9(6) 2_764 . ?
O32 K3 O6 58.8(5) . . ?
O30 K3 O6 140.0(7) 2_764 . ?
O9 K3 O6 61.5(4) . . ?
O35 K3 O29 160.0(9) 2_764 . ?
O32 K3 O29 101.6(7) . . ?
O30 K3 O29 109.4(7) 2_764 . ?
O9 K3 O29 76.9(6) . . ?
O6 K3 O29 104.6(6) . . ?
O35 K3 Zn1 97.0(6) 2_764 . ?
O32 K3 Zn1 88.3(6) . . ?
O30 K3 Zn1 135.0(6) 2_764 . ?
O9 K3 Zn1 29.6(2) . . ?
O6 K3 Zn1 36.9(2) . . ?
O29 K3 Zn1 77.4(5) . . ?
O35 K3 K2 39.4(5) 2_764 2_764 ?
O32 K3 K2 92.7(5) . 2_764 ?
O30 K3 K2 41.3(4) 2_764 2_764 ?
O9 K3 K2 124.5(6) . 2_764 ?
O6 K3 K2 110.7(5) . 2_764 ?
O29 K3 K2 144.3(7) . 2_764 ?
Zn1 K3 K2 136.1(5) . 2_764 ?
C1 O1 Zn1 121.7(8) . . ?
C1 O2 Zn2 134.5(7) . . ?
C2 O4 Zn5 106.1(7) . . ?
C2 O4 K1 132.4(7) . 4_645 ?
Zn5 O4 K1 96.9(3) . 4_645 ?
C10 O5 Zn1 96.4(7) . . ?
C10 O5 Zn2 139.3(7) . . ?
Zn1 O5 Zn2 104.3(3) . . ?
C10 O6 Zn1 85.0(7) . . ?
C10 O6 K3 136.7(8) . . ?
Zn1 O6 K3 95.6(4) . . ?
C11 O7 Zn3 123.7(7) . 2_764 ?
C11 O7 K1 104.5(7) . 4_644 ?
Zn3 O7 K1 128.7(3) 2_764 4_644 ?
C11 O8 Zn5 126.3(9) . 1_554 ?
C19 O9 Zn1 126.1(7) . . ?
C19 O9 K3 114.9(8) . . ?
Zn1 O9 K3 106.8(5) . . ?
C19 O10 Zn2 137.4(7) . . ?
C20 O11 Zn5 108.0(6) . 4_644 ?
C20 O12 K1 154.1(8) . 1_545 ?
C28 O13 Zn2 135.2(6) . . ?
C28 O14 Zn3 124.3(8) . . ?
C29 O15 Zn3 94.5(7) . 2_764 ?
C29 O15 Zn2 141.9(7) . 2_764 ?
Zn3 O15 Zn2 104.6(3) 2_764 2_764 ?
C29 O16 Zn3 85.2(7) . 2_764 ?
C29 O16 K2 127.7(7) . 2_764 ?
Zn3 O16 K2 94.0(3) 2_764 2_764 ?
C37 O17 Zn2 141.6(7) . . ?
C37 O18 Zn3 125.1(6) . . ?
C37 O18 K2 109.9(7) . . ?
Zn3 O18 K2 112.3(4) . . ?
C38 O19 Zn4 112.5(6) . . ?
C38 O20 K1 148.1(8) . . ?
C46 O21 Zn4 109.3(7) . . ?
C46 O21 K1 132.2(7) . . ?
Zn4 O21 K1 96.2(3) . . ?
C47 O23 Zn1 127.4(7) . 4_655 ?
C47 O23 K1 97.3(6) . 2_775 ?
Zn1 O23 K1 134.7(3) 4_655 2_775 ?
C47 O24 Zn4 128.9(9) . 2_775 ?
K3 O30 K2 99.1(6) 2_765 . ?
K3 O35 K2 106.6(7) 2_765 . ?
O1 C1 O2 125.7(12) . . ?
O1 C1 C3 118.0(11) . . ?
O2 C1 C3 116.3(10) . . ?
O3 C2 O4 122.4(11) . . ?
O3 C2 C5 122.2(11) . . ?
O4 C2 C5 115.4(10) . . ?
C8 C3 C4 122.3(11) . . ?
C8 C3 C1 119.1(11) . . ?
C4 C3 C1 118.5(11) . . ?
C3 C4 C5 119.0(11) . . ?
C6 C5 C4 120.3(11) . . ?
C6 C5 C2 121.9(11) . . ?
C4 C5 C2 117.8(10) . . ?
C5 C6 C7 121.1(12) . . ?
C6 C7 C8 117.8(11) . . ?
C6 C7 C9 119.7(11) . . ?
C8 C7 C9 122.4(11) . . ?
C3 C8 C7 119.4(11) . . ?
O6 C10 O5 119.3(11) . . ?
O6 C10 C12 120.7(11) . . ?
O5 C10 C12 119.9(10) . . ?
O7 C11 O8 125.3(12) . . ?
O7 C11 C14 120.0(11) . . ?
O8 C11 C14 114.7(11) . . ?
O7 C11 K1 55.0(6) . 4_644 ?
O8 C11 K1 93.0(8) . 4_644 ?
C14 C11 K1 125.2(7) . 4_644 ?
C13 C12 C17 120.9(11) . . ?
C13 C12 C10 120.0(11) . . ?
C17 C12 C10 119.1(11) . . ?
C12 C13 C14 118.9(11) . . ?
C15 C14 C13 121.4(11) . . ?
C15 C14 C11 119.7(11) . . ?
C13 C14 C11 118.9(11) . . ?
C14 C15 C16 120.2(11) . . ?
C17 C16 C15 117.7(11) . . ?
C17 C16 C18 120.1(11) . . ?
C15 C16 C18 122.1(11) . . ?
C16 C17 C12 120.9(12) . . ?
O10 C19 O9 126.1(10) . . ?
O10 C19 C21 119.8(10) . . ?
O9 C19 C21 114.0(9) . . ?
O12 C20 O11 123.9(10) . . ?
O12 C20 C23 119.2(10) . . ?
O11 C20 C23 116.9(9) . . ?
C22 C21 C26 120.7(9) . . ?
C22 C21 C19 119.4(9) . . ?
C26 C21 C19 119.9(8) . . ?
C21 C22 C23 119.5(10) . . ?
C24 C23 C22 119.7(10) . . ?
C24 C23 C20 121.0(10) . . ?
C22 C23 C20 119.3(10) . . ?
C23 C24 C25 121.2(10) . . ?
C26 C25 C24 118.4(12) . . ?
C26 C25 C27 122.0(10) . . ?
C24 C25 C27 119.5(9) . . ?
C21 C26 C25 120.3(9) . . ?
O14 C28 O13 124.5(11) . . ?
O14 C28 C30 117.4(11) . . ?
O13 C28 C30 118.1(10) . . ?
O15 C29 O16 120.3(10) . . ?
O15 C29 C32 120.8(10) . . ?
O16 C29 C32 118.7(10) . . ?
O15 C29 Zn3 56.0(5) . 2_764 ?
O16 C29 Zn3 64.9(6) . 2_764 ?
C32 C29 Zn3 167.6(8) . 2_764 ?
C35 C30 C31 116.1(11) . . ?
C35 C30 C28 122.3(11) . . ?
C31 C30 C28 121.4(11) . . ?
C32 C31 C30 120.9(11) . . ?
C31 C32 C33 118.4(10) . . ?
C31 C32 C29 120.5(10) . . ?
C33 C32 C29 120.9(11) . . ?
C34 C33 C32 122.1(12) . . ?
C35 C34 C33 118.3(11) . . ?
C35 C34 C36 121.6(11) . . ?
C33 C34 C36 120.1(11) . . ?
C34 C35 C30 124.2(11) . . ?
O17 C37 O18 124.8(10) . . ?
O17 C37 C39 119.3(9) . . ?
O18 C37 C39 115.9(9) . . ?
O20 C38 O19 123.7(10) . . ?
O20 C38 C41 121.8(10) . . ?
O19 C38 C41 114.4(9) . . ?
C40 C39 C44 117.4(9) . . ?
C40 C39 C37 120.2(10) . . ?
C44 C39 C37 122.3(9) . . ?
C39 C40 C41 122.8(11) . . ?
C40 C41 C42 119.0(9) . . ?
C40 C41 C38 123.3(10) . . ?
C42 C41 C38 117.7(10) . . ?
C43 C42 C41 119.7(10) . . ?
C42 C43 C44 118.7(11) . . ?
C42 C43 C45 120.6(10) . . ?
C44 C43 C45 120.7(10) . . ?
C39 C44 C43 122.3(10) . . ?
O22 C46 O21 123.5(11) . . ?
O22 C46 C48 121.1(11) . . ?
O21 C46 C48 115.4(11) . . ?
O24 C47 O23 122.2(11) . . ?
O24 C47 C50 118.8(12) . . ?
O23 C47 C50 118.9(11) . . ?
O24 C47 K1 89.2(7) . 2_775 ?
O23 C47 K1 60.6(5) . 2_775 ?
C50 C47 K1 124.0(8) . 2_775 ?
C49 C48 C53 118.4(11) . . ?
C49 C48 C46 119.6(10) . . ?
C53 C48 C46 121.9(11) . . ?
C50 C49 C48 122.0(11) . . ?
C49 C50 C51 117.2(12) . . ?
C49 C50 C47 122.5(12) . . ?
C51 C50 C47 120.1(11) . . ?
C52 C51 C50 122.4(11) . . ?
C51 C52 C53 117.7(11) . . ?
C51 C52 C54 120.3(11) . . ?
C53 C52 C54 122.0(11) . . ?
C48 C53 C52 122.3(12) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        24.89
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.699
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.132
#===END


# Attachment '- cif.txt'

data_1
_database_code_depnum_ccdc_archive 'CCDC 788694'
#TrackingRef '- cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H27 Na2 O16.50 Zn2'
_chemical_formula_weight         792.21

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   7.1319(14)
_cell_length_b                   24.327(5)
_cell_length_c                   18.849(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3270.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1612
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8718
_exptl_absorpt_correction_T_max  0.9118
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14924
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2942
_reflns_number_gt                1958
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1034P)^2^+11.9626P] where P=(Fo^2^+2Fc^2^)/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         2942
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1974
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Zn1 Zn 0.15675(11) 0.41734(3) 1.03783(4) 0.0292(3) Uani 1 1 d . . .
Na1 Na 0.5000 0.5000 1.0000 0.0330(9) Uani 1 2 d S . .
Na2 Na 0.5623(10) 0.7073(2) 0.7420(3) 0.0500(16) Uani 0.50 1 d P . .
O1 O 0.2802(10) 0.5699(2) 0.6773(3) 0.0556(16) Uani 1 1 d . . .
O2 O 0.2473(7) 0.51555(18) 0.5848(2) 0.0328(11) Uani 1 1 d . . .
O3 O 0.2479(7) 0.4893(2) 0.9207(2) 0.0415(12) Uani 1 1 d . . .
O4 O 0.1006(8) 0.4097(2) 0.9352(3) 0.0439(13) Uani 1 1 d . . .
O5 O -0.1058(7) 0.4088(2) 1.0760(3) 0.0475(14) Uani 1 1 d . . .
H5B H -0.1232 0.4430 1.0829 0.057 Uiso 1 1 d R . .
H5A H -0.2012 0.3963 1.0544 0.057 Uiso 1 1 d R . .
O6 O 0.3021(6) 0.34871(19) 1.0475(3) 0.0369(12) Uani 1 1 d . . .
O7 O 0.5455(8) 0.3975(2) 1.0068(3) 0.0420(13) Uani 1 1 d . . .
O8 O 0.353(4) 0.7500 0.8090(14) 0.118(9) Uani 0.50 2 d SP . .
O9 O 0.312(3) 0.7053(7) 0.6752(9) 0.106(6) Uani 0.50 1 d P . .
O10 O 0.456(4) 0.6330(8) 0.7787(15) 0.060(10) Uani 0.30(2) 1 d P A 1
O10' O 0.577(6) 0.6287(11) 0.728(2) 0.059(16) Uani 0.20(2) 1 d P A 2
C1 C 0.1909(9) 0.4844(3) 0.7727(3) 0.0290(15) Uani 1 1 d . . .
H1 H 0.2339 0.5174 0.7916 0.035 Uiso 1 1 calc R . .
C2 C 0.2392(10) 0.5244(3) 0.6518(3) 0.0321(16) Uani 1 1 d . . .
C3 C 0.1786(9) 0.4777(3) 0.6990(3) 0.0281(15) Uani 1 1 d . . .
C4 C 0.1192(9) 0.4274(3) 0.6719(3) 0.0276(15) Uani 1 1 d . . .
H4 H 0.1174 0.4222 0.6231 0.033 Uiso 1 1 calc R . .
C5 C -0.0024(12) 0.3307(3) 0.6859(4) 0.0447(19) Uani 1 1 d . . .
H5C H 0.0448 0.3264 0.6385 0.067 Uiso 1 1 calc R . .
H5D H -0.1370 0.3298 0.6851 0.067 Uiso 1 1 calc R . .
H5E H 0.0435 0.3013 0.7152 0.067 Uiso 1 1 calc R . .
C6 C 0.0629(10) 0.3853(3) 0.7158(4) 0.0312(15) Uani 1 1 d . . .
C7 C 0.0710(10) 0.3936(3) 0.7891(3) 0.0312(15) Uani 1 1 d . . .
H7 H 0.0297 0.3660 0.8195 0.037 Uiso 1 1 calc R . .
C8 C 0.1391(9) 0.4421(3) 0.8172(3) 0.0289(15) Uani 1 1 d . . .
C9 C 0.1630(10) 0.4483(3) 0.8970(3) 0.0335(16) Uani 1 1 d . . .
C10 C 0.4700(9) 0.3530(3) 1.0223(3) 0.0285(15) Uani 1 1 d . . .
C11 C 0.4848(15) 0.2500 1.0242(5) 0.032(2) Uani 1 2 d S . .
H11 H 0.3674 0.2500 1.0457 0.039 Uiso 1 2 calc SR . .
C12 C 0.5714(10) 0.2999(3) 1.0084(3) 0.0286(15) Uani 1 1 d . . .
C13 C 0.7491(10) 0.2988(3) 0.9767(3) 0.0306(15) Uani 1 1 d . . .
H13 H 0.8091 0.3318 0.9665 0.037 Uiso 1 1 calc R . .
C14 C 0.8369(15) 0.2500 0.9602(5) 0.037(2) Uani 1 2 d S . .
C15 C 1.0258(16) 0.2500 0.9232(7) 0.052(3) Uani 1 2 d S . .
H15A H 1.0113 0.2637 0.8757 0.078 Uiso 0.50 1 calc PR . .
H15B H 1.0742 0.2132 0.9217 0.078 Uiso 0.50 1 calc PR . .
H15C H 1.1113 0.2731 0.9488 0.078 Uiso 0.50 1 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0352(5) 0.0302(5) 0.0223(4) -0.0015(3) 0.0022(3) -0.0016(3)
Na1 0.034(2) 0.040(2) 0.0259(19) 0.0023(16) 0.0004(16) -0.0071(17)
Na2 0.088(5) 0.036(3) 0.026(3) -0.003(3) -0.011(3) 0.001(3)
O1 0.093(5) 0.036(3) 0.038(3) 0.001(2) -0.001(3) -0.014(3)
O2 0.037(3) 0.041(3) 0.020(2) 0.006(2) 0.000(2) -0.005(2)
O3 0.052(3) 0.049(3) 0.024(3) -0.004(2) -0.006(2) -0.002(3)
O4 0.062(3) 0.051(3) 0.019(2) 0.008(2) 0.005(2) -0.006(3)
O5 0.030(3) 0.064(4) 0.048(3) -0.015(3) 0.004(2) -0.010(2)
O6 0.032(3) 0.035(3) 0.044(3) -0.004(2) 0.004(2) 0.003(2)
O7 0.057(4) 0.029(3) 0.040(3) -0.002(2) 0.007(3) -0.003(2)
O8 0.14(2) 0.113(19) 0.10(2) 0.000 -0.014(17) 0.000
O9 0.140(16) 0.093(11) 0.085(11) -0.014(9) -0.020(11) 0.003(11)
O10 0.068(18) 0.041(11) 0.070(19) 0.000(11) -0.042(16) 0.000(10)
O10' 0.07(3) 0.040(16) 0.07(3) -0.001(15) -0.04(2) 0.001(15)
C1 0.028(4) 0.036(4) 0.024(3) -0.001(3) -0.003(3) -0.001(3)
C2 0.033(4) 0.039(4) 0.024(4) 0.004(3) -0.007(3) -0.001(3)
C3 0.024(3) 0.041(4) 0.019(3) 0.004(3) 0.001(3) 0.001(3)
C4 0.026(3) 0.037(4) 0.020(3) 0.000(3) 0.000(3) 0.002(3)
C5 0.055(5) 0.040(4) 0.039(4) -0.004(4) 0.006(4) -0.005(4)
C6 0.033(4) 0.035(4) 0.026(3) 0.002(3) 0.002(3) 0.002(3)
C7 0.035(4) 0.038(4) 0.021(3) 0.005(3) 0.002(3) 0.000(3)
C8 0.025(3) 0.038(4) 0.024(3) 0.003(3) 0.000(3) 0.004(3)
C9 0.032(4) 0.043(4) 0.025(4) -0.002(3) -0.003(3) 0.004(3)
C10 0.027(4) 0.037(4) 0.022(3) -0.004(3) -0.001(3) 0.000(3)
C11 0.040(6) 0.031(5) 0.026(5) 0.000 0.006(4) 0.000
C12 0.037(4) 0.028(4) 0.021(3) 0.000(3) -0.005(3) 0.001(3)
C13 0.030(4) 0.036(4) 0.026(4) -0.002(3) -0.004(3) -0.011(3)
C14 0.046(6) 0.032(5) 0.034(5) 0.000 -0.002(5) 0.000
C15 0.044(7) 0.046(7) 0.065(8) 0.000 0.017(6) 0.000

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds 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
Zn1 O6 1.973(5) . ?
Zn1 O2 1.980(4) 2_565 ?
Zn1 O4 1.984(5) . ?
Zn1 O5 2.017(5) . ?
Zn1 Na1 3.2474(9) . ?
Na1 O3 2.353(5) . ?
Na1 O3 2.353(5) 5_667 ?
Na1 O2 2.411(5) 2_565 ?
Na1 O2 2.411(5) 6_657 ?
Na1 O7 2.517(5) . ?
Na1 O7 2.517(5) 5_667 ?
Na1 Zn1 3.2474(9) 5_667 ?
Na2 O10' 1.93(3) . ?
Na2 Na2 2.076(11) 7_575 ?
Na2 O10 2.08(2) . ?
Na2 O9 2.186(19) . ?
Na2 O8 2.21(3) . ?
Na2 O9 2.37(2) 6_657 ?
Na2 O8 2.51(3) 6_657 ?
Na2 Na2 3.5788(12) 6_557 ?
Na2 Na2 3.5788(12) 6_657 ?
Na2 Na2 4.137(6) 4_566 ?
Na2 Na2 4.137(6) 4_466 ?
O1 C2 1.241(8) . ?
O2 C2 1.283(8) . ?
O2 Zn1 1.980(4) 2_564 ?
O2 Na1 2.411(4) 2_564 ?
O3 C9 1.249(8) . ?
O4 C9 1.264(8) . ?
O6 C10 1.293(8) . ?
O7 C10 1.244(8) . ?
O8 Na2 2.21(3) 7_575 ?
O8 Na2 2.51(3) 6_557 ?
O8 Na2 2.51(3) 4_466 ?
O9 Na2 2.37(2) 6_557 ?
C1 C8 1.379(9) . ?
C1 C3 1.403(9) . ?
C2 C3 1.506(9) . ?
C3 C4 1.391(9) . ?
C4 C6 1.376(9) . ?
C5 C6 1.517(10) . ?
C6 C7 1.398(9) . ?
C7 C8 1.380(9) . ?
C8 C9 1.520(9) . ?
C10 C12 1.504(9) . ?
C11 C12 1.394(8) . ?
C11 C12 1.394(8) 7_565 ?
C12 C13 1.401(10) . ?
C13 C14 1.377(9) . ?
C14 C13 1.377(9) 7_565 ?
C14 C15 1.517(15) . ?

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
O6 Zn1 O2 118.3(2) . 2_565 ?
O6 Zn1 O4 96.7(2) . . ?
O2 Zn1 O4 125.7(2) 2_565 . ?
O6 Zn1 O5 111.6(2) . . ?
O2 Zn1 O5 104.2(2) 2_565 . ?
O4 Zn1 O5 98.7(2) . . ?
O6 Zn1 Na1 98.53(14) . . ?
O2 Zn1 Na1 47.70(13) 2_565 . ?
O4 Zn1 Na1 89.75(15) . . ?
O5 Zn1 Na1 147.33(15) . . ?
O3 Na1 O3 180.000(1) . 5_667 ?
O3 Na1 O2 81.10(16) . 2_565 ?
O3 Na1 O2 98.90(16) 5_667 2_565 ?
O3 Na1 O2 98.90(16) . 6_657 ?
O3 Na1 O2 81.10(16) 5_667 6_657 ?
O2 Na1 O2 180.000(1) 2_565 6_657 ?
O3 Na1 O7 91.21(17) . . ?
O3 Na1 O7 88.79(17) 5_667 . ?
O2 Na1 O7 84.56(16) 2_565 . ?
O2 Na1 O7 95.44(16) 6_657 . ?
O3 Na1 O7 88.79(17) . 5_667 ?
O3 Na1 O7 91.21(17) 5_667 5_667 ?
O2 Na1 O7 95.44(16) 2_565 5_667 ?
O2 Na1 O7 84.56(16) 6_657 5_667 ?
O7 Na1 O7 180.000(2) . 5_667 ?
O3 Na1 Zn1 59.67(12) . . ?
O3 Na1 Zn1 120.33(12) 5_667 . ?
O2 Na1 Zn1 37.40(10) 2_565 . ?
O2 Na1 Zn1 142.60(10) 6_657 . ?
O7 Na1 Zn1 58.18(12) . . ?
O7 Na1 Zn1 121.82(12) 5_667 . ?
O3 Na1 Zn1 120.33(12) . 5_667 ?
O3 Na1 Zn1 59.67(12) 5_667 5_667 ?
O2 Na1 Zn1 142.60(10) 2_565 5_667 ?
O2 Na1 Zn1 37.40(10) 6_657 5_667 ?
O7 Na1 Zn1 121.82(12) . 5_667 ?
O7 Na1 Zn1 58.18(12) 5_667 5_667 ?
Zn1 Na1 Zn1 180.00(2) . 5_667 ?
O10' Na2 Na2 171.6(14) . 7_575 ?
O10' Na2 O10 37.3(12) . . ?
Na2 Na2 O10 150.4(9) 7_575 . ?
O10' Na2 O9 86.7(9) . . ?
Na2 Na2 O9 91.3(5) 7_575 . ?
O10 Na2 O9 82.8(7) . . ?
O10' Na2 O8 125.3(16) . . ?
Na2 Na2 O8 62.0(4) 7_575 . ?
O10 Na2 O8 88.4(10) . . ?
O9 Na2 O8 77.8(9) . . ?
O10' Na2 O9 91.7(9) . 6_657 ?
Na2 Na2 O9 91.2(4) 7_575 6_657 ?
O10 Na2 O9 92.1(6) . 6_657 ?
O9 Na2 O9 173.4(7) . 6_657 ?
O8 Na2 O9 98.0(8) . 6_657 ?
O10' Na2 O8 108.2(15) . 6_657 ?
Na2 Na2 O8 65.6(3) 7_575 6_657 ?
O10 Na2 O8 142.0(9) . 6_657 ?
O9 Na2 O8 117.6(8) . 6_657 ?
O8 Na2 O8 125.6(5) . 6_657 ?
O9 Na2 O8 68.9(8) 6_657 6_657 ?
O10' Na2 Na2 93.7(13) . 6_557 ?
Na2 Na2 Na2 90.000(6) 7_575 6_557 ?
O10 Na2 Na2 67.0(7) . 6_557 ?
O9 Na2 Na2 40.1(5) . 6_557 ?
O8 Na2 Na2 44.0(7) . 6_557 ?
O9 Na2 Na2 133.8(5) 6_657 6_557 ?
O8 Na2 Na2 148.8(5) 6_657 6_557 ?
O10' Na2 Na2 87.6(12) . 6_657 ?
Na2 Na2 Na2 90.000(7) 7_575 6_657 ?
O10 Na2 Na2 109.6(7) . 6_657 ?
O9 Na2 Na2 149.7(6) . 6_657 ?
O8 Na2 Na2 128.5(7) . 6_657 ?
O9 Na2 Na2 36.4(4) 6_657 6_657 ?
O8 Na2 Na2 37.7(6) 6_657 6_657 ?
Na2 Na2 Na2 170.3(4) 6_557 6_657 ?
O10' Na2 Na2 117.4(12) . 4_566 ?
Na2 Na2 Na2 59.89(14) 7_575 4_566 ?
O10 Na2 Na2 136.6(6) . 4_566 ?
O9 Na2 Na2 139.3(6) . 4_566 ?
O8 Na2 Na2 107.7(6) . 4_566 ?
O9 Na2 Na2 46.7(4) 6_657 4_566 ?
O8 Na2 Na2 26.9(6) 6_657 4_566 ?
Na2 Na2 Na2 148.50(16) 6_557 4_566 ?
Na2 Na2 Na2 30.11(14) 6_657 4_566 ?
O10' Na2 Na2 123.5(12) . 4_466 ?
Na2 Na2 Na2 59.89(13) 7_575 4_466 ?
O10 Na2 Na2 95.6(8) . 4_466 ?
O9 Na2 Na2 49.4(5) . 4_466 ?
O8 Na2 Na2 30.9(7) . 4_466 ?
O9 Na2 Na2 127.6(5) 6_657 4_466 ?
O8 Na2 Na2 122.2(4) 6_657 4_466 ?
Na2 Na2 Na2 30.11(14) 6_557 4_466 ?
Na2 Na2 Na2 148.50(16) 6_657 4_466 ?
Na2 Na2 Na2 119.1(3) 4_566 4_466 ?
C2 O2 Zn1 108.5(4) . 2_564 ?
C2 O2 Na1 130.3(4) . 2_564 ?
Zn1 O2 Na1 94.90(17) 2_564 2_564 ?
C9 O3 Na1 133.3(4) . . ?
C9 O4 Zn1 114.6(4) . . ?
C10 O6 Zn1 112.6(4) . . ?
C10 O7 Na1 144.9(4) . . ?
Na2 O8 Na2 55.9(8) . 7_575 ?
Na2 O8 Na2 98.3(7) . 6_557 ?
Na2 O8 Na2 122.1(11) 7_575 6_557 ?
Na2 O8 Na2 122.1(11) . 4_466 ?
Na2 O8 Na2 98.3(7) 7_575 4_466 ?
Na2 O8 Na2 48.8(6) 6_557 4_466 ?
Na2 O9 Na2 103.5(7) . 6_557 ?
C8 C1 C3 119.9(6) . . ?
O1 C2 O2 121.4(6) . . ?
O1 C2 C3 120.8(6) . . ?
O2 C2 C3 117.8(6) . . ?
C4 C3 C1 119.0(6) . . ?
C4 C3 C2 122.3(6) . . ?
C1 C3 C2 118.6(6) . . ?
C6 C4 C3 121.5(6) . . ?
C4 C6 C7 118.3(6) . . ?
C4 C6 C5 121.2(6) . . ?
C7 C6 C5 120.4(6) . . ?
C8 C7 C6 121.2(6) . . ?
C1 C8 C7 119.9(6) . . ?
C1 C8 C9 119.8(6) . . ?
C7 C8 C9 120.3(6) . . ?
O3 C9 O4 124.0(6) . . ?
O3 C9 C8 119.2(6) . . ?
O4 C9 C8 116.8(6) . . ?
O7 C10 O6 123.9(6) . . ?
O7 C10 C12 119.9(6) . . ?
O6 C10 C12 116.1(6) . . ?
C12 C11 C12 121.0(9) . 7_565 ?
C11 C12 C13 118.4(6) . . ?
C11 C12 C10 119.8(6) . . ?
C13 C12 C10 121.7(6) . . ?
C14 C13 C12 121.6(7) . . ?
C13 C14 C13 119.0(10) 7_565 . ?
C13 C14 C15 120.5(5) 7_565 . ?
C13 C14 C15 120.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.132