Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2003


data_global
_publ_contact_author_email       MATTHIAS.DRIESS@RUHR-UNI-BOCHUM.DE
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_section_title              
;
Facile synthesis and structural variation of novel heterobimetallic
alkali metal-zinc alkoxide and siloxide clusters
;

_publ_contact_author_name        'Prof Matthias Driess'
_publ_contact_author_address     
;
Lehrstuhl fuer Anorganische Chemie I
Ruhr-Universitaet Bochum
Universitaetsstr. 150
Bochum
44801
GERMANY
;

loop_
_publ_author_name
_publ_author_address

'K. Merz'
;
Anorganische Chemie I
Ruhr-Universität Bochum
Universitatsstrasse 150
44801 Bochum (Germany)
;
'S. Block'
;
Anorganische Chemie I
Ruhr-Universität Bochum
Universitatsstrasse 150
44801 Bochum (Germany)
;
'M. Driess'
;
Anorganische Chemie I
Ruhr-Universitat Bochum
Universitätsstrasse 150
44801 Bochum (Germany)
;
#========================================================================
#==
#

data_orota
_database_code_CSD               205578

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H74 K2 O8 Si4 Zn2'
_chemical_formula_weight         884.19

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'
Si Si 0.0817 0.0704 '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   Pna2(1)

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                   24.379(4)
_cell_length_b                   13.394(3)
_cell_length_c                   15.094(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4928.9(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    62
_cell_measurement_theta_min      5.3
_cell_measurement_theta_max      17.6

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      213(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  'Bruker axs CCD 1000'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26363
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.04
_reflns_number_total             8568
_reflns_number_gt                6255
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Siemens, 1996)'
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_structure_solution    'SHELXTL (Siemens, 1997)'
_computing_structure_refinement  'SHELXTL (Siemens, 1997)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1997)'
_computing_publication_material  'SHELXTL (Siemens, 1997)'

_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^)+(0.0335P)^2^+4.1141P] 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    mixed
_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   0.024(14)
_refine_ls_number_reflns         8568
_refine_ls_number_parameters     416
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.057
_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 0.80148(2) 0.44560(4) 0.68280(5) 0.04598(15) Uani 1 1 d . . .
K1 K 0.88033(5) 0.23795(9) 0.75356(9) 0.0530(3) Uani 1 1 d . . .
Si1 Si 0.86382(9) 0.47482(13) 0.86939(13) 0.0709(5) Uani 1 1 d . . .
O1 O 0.86585(14) 0.4358(3) 0.7680(2) 0.0495(9) Uani 1 1 d . . .
C1 C 0.7360(3) 0.5266(5) 0.7122(5) 0.080(2) Uani 1 1 d . . .
H1A H 0.7316 0.5789 0.6683 0.119 Uiso 1 1 calc R . .
H1B H 0.7407 0.5563 0.7703 0.119 Uiso 1 1 calc R . .
H1C H 0.7038 0.4842 0.7123 0.119 Uiso 1 1 calc R . .
Zn2 Zn 0.92342(2) 0.47597(4) 0.67460(5) 0.05353(18) Uani 1 1 d . . .
K2 K 0.86859(5) 0.31357(10) 0.51334(9) 0.0566(3) Uani 1 1 d . . .
Si2 Si 0.84604(7) 0.59151(13) 0.52903(13) 0.0606(5) Uani 1 1 d . . .
O2 O 0.85711(13) 0.4945(3) 0.5894(3) 0.0478(9) Uani 1 1 d . . .
C2 C 0.9736(3) 0.5914(5) 0.6945(7) 0.098(3) Uani 1 1 d . . .
H2A H 0.9677 0.6411 0.6488 0.147 Uiso 1 1 calc R . .
H2B H 1.0113 0.5686 0.6924 0.147 Uiso 1 1 calc R . .
H2C H 0.9662 0.6205 0.7521 0.147 Uiso 1 1 calc R . .
Si3 Si 0.73854(7) 0.24940(13) 0.63924(12) 0.0608(5) Uani 1 1 d . . .
C4 C 0.8530(4) 0.6141(5) 0.8751(6) 0.096(3) Uani 1 1 d . . .
H4A H 0.8528 0.6352 0.9366 0.144 Uiso 1 1 calc R . .
H4B H 0.8182 0.6310 0.8478 0.144 Uiso 1 1 calc R . .
H4C H 0.8825 0.6477 0.8439 0.144 Uiso 1 1 calc R . .
O4 O 0.94527(13) 0.3386(3) 0.6403(2) 0.0498(9) Uani 1 1 d . . .
Si4 Si 1.00543(7) 0.29798(12) 0.61924(13) 0.0609(5) Uani 1 1 d . . .
O3 O 0.79749(13) 0.3022(2) 0.6477(2) 0.0489(9) Uani 1 1 d . . .
C3 C 0.9302(4) 0.4466(6) 0.9253(6) 0.120(4) Uani 1 1 d . . .
H3A H 0.9393 0.5003 0.9659 0.179 Uiso 1 1 calc R . .
H3B H 0.9589 0.4402 0.8812 0.179 Uiso 1 1 calc R . .
H3C H 0.9269 0.3845 0.9581 0.179 Uiso 1 1 calc R . .
C5 C 0.8057(4) 0.4098(6) 0.9293(5) 0.104(3) Uani 1 1 d . . .
H5A H 0.7891 0.4557 0.9712 0.156 Uiso 1 1 calc R . .
H5B H 0.8199 0.3522 0.9608 0.156 Uiso 1 1 calc R . .
H5C H 0.7784 0.3883 0.8867 0.156 Uiso 1 1 calc R . .
C6 C 0.9048(3) 0.6123(6) 0.4517(6) 0.098(3) Uani 1 1 d . . .
H6A H 0.9096 0.6833 0.4418 0.146 Uiso 1 1 calc R . .
H6B H 0.8974 0.5794 0.3957 0.146 Uiso 1 1 calc R . .
H6C H 0.9380 0.5849 0.4774 0.146 Uiso 1 1 calc R . .
O5 O 0.9093(2) 0.1724(4) 0.9272(3) 0.0882(15) Uani 1 1 d U . .
C15 C 0.9635(4) 0.1604(10) 0.9551(8) 0.151(4) Uani 1 1 d U . .
H15A H 0.9839 0.2227 0.9467 0.182 Uiso 1 1 calc R . .
H15B H 0.9814 0.1078 0.9205 0.182 Uiso 1 1 calc R . .
C16 C 0.9624(5) 0.1335(13) 1.0482(10) 0.192(6) Uani 1 1 d U . .
H16A H 0.9867 0.0767 1.0592 0.231 Uiso 1 1 calc R . .
H16B H 0.9746 0.1899 1.0846 0.231 Uiso 1 1 calc R . .
C17 C 0.9100(6) 0.1092(13) 1.0684(10) 0.197(6) Uani 1 1 d U . .
H17A H 0.8996 0.1380 1.1257 0.236 Uiso 1 1 calc R . .
H17B H 0.9058 0.0365 1.0718 0.236 Uiso 1 1 calc R . .
C18 C 0.8769(4) 0.1483(11) 1.0004(8) 0.152(5) Uani 1 1 d U . .
H18A H 0.8491 0.0990 0.9833 0.182 Uiso 1 1 calc R . .
H18B H 0.8579 0.2082 1.0217 0.182 Uiso 1 1 calc R . .
O6 O 0.8845(2) 0.0303(3) 0.7418(4) 0.0922(16) Uani 1 1 d U . .
C19 C 0.8440(4) -0.0215(7) 0.7775(9) 0.143(4) Uani 1 1 d U . .
H19A H 0.8178 -0.0403 0.7311 0.172 Uiso 1 1 calc R . .
H19B H 0.8246 0.0204 0.8206 0.172 Uiso 1 1 calc R . .
C20 C 0.8634(5) -0.1097(8) 0.8208(9) 0.152(4) Uani 1 1 d U . .
H20A H 0.8592 -0.1041 0.8852 0.182 Uiso 1 1 calc R . .
H20B H 0.8433 -0.1687 0.8003 0.182 Uiso 1 1 calc R . .
C21 C 0.9199(4) -0.1162(7) 0.7972(9) 0.144(4) Uani 1 1 d U . .
H21A H 0.9284 -0.1816 0.7715 0.173 Uiso 1 1 calc R . .
H21B H 0.9434 -0.1053 0.8489 0.173 Uiso 1 1 calc R . .
C22 C 0.9272(5) -0.0385(8) 0.7331(10) 0.175(5) Uani 1 1 d U . .
H22A H 0.9625 -0.0052 0.7426 0.209 Uiso 1 1 calc R . .
H22B H 0.9270 -0.0668 0.6732 0.209 Uiso 1 1 calc R . .
O7 O 0.84239(19) 0.3435(4) 0.3416(3) 0.0865(15) Uani 1 1 d U . .
C23 C 0.8753(4) 0.3906(10) 0.2779(6) 0.152(5) Uani 1 1 d U . .
H23A H 0.8779 0.4620 0.2914 0.182 Uiso 1 1 calc R . .
H23B H 0.9124 0.3625 0.2801 0.182 Uiso 1 1 calc R . .
C24 C 0.8541(4) 0.3784(9) 0.1939(6) 0.139(4) Uani 1 1 d U . .
H24A H 0.8790 0.3376 0.1579 0.167 Uiso 1 1 calc R . .
H24B H 0.8497 0.4435 0.1650 0.167 Uiso 1 1 calc R . .
C25 C 0.8017(4) 0.3298(8) 0.2023(6) 0.118(3) Uani 1 1 d U . .
H25A H 0.8020 0.2647 0.1726 0.142 Uiso 1 1 calc R . .
H25B H 0.7726 0.3708 0.1764 0.142 Uiso 1 1 calc R . .
C26 C 0.7934(3) 0.3178(7) 0.2991(6) 0.096(2) Uani 1 1 d U . .
H26A H 0.7636 0.3612 0.3193 0.115 Uiso 1 1 calc R . .
H26B H 0.7836 0.2485 0.3128 0.115 Uiso 1 1 calc R . .
O8 O 0.8856(3) 0.1235(4) 0.4479(4) 0.1111(19) Uani 1 1 d U . .
C27 C 0.8979(5) 0.1054(8) 0.3585(7) 0.144(4) Uani 1 1 d U . .
H27A H 0.9308 0.1429 0.3413 0.173 Uiso 1 1 calc R . .
H27B H 0.8674 0.1274 0.3210 0.173 Uiso 1 1 calc R . .
C28 C 0.9071(5) -0.0001(9) 0.3464(9) 0.150(4) Uani 1 1 d U . .
H28A H 0.9465 -0.0146 0.3424 0.180 Uiso 1 1 calc R . .
H28B H 0.8891 -0.0240 0.2924 0.180 Uiso 1 1 calc R . .
C29 C 0.8831(5) -0.0470(8) 0.4255(13) 0.174(5) Uani 1 1 d U . .
H29A H 0.8460 -0.0718 0.4133 0.209 Uiso 1 1 calc R . .
H29B H 0.9058 -0.1024 0.4465 0.209 Uiso 1 1 calc R . .
C30 C 0.8819(8) 0.0327(9) 0.4887(11) 0.221(7) Uani 1 1 d U . .
H30A H 0.8477 0.0294 0.5227 0.265 Uiso 1 1 calc R . .
H30B H 0.9126 0.0249 0.5302 0.265 Uiso 1 1 calc R . .
C7 C 0.7822(3) 0.5716(6) 0.4640(6) 0.092(3) Uani 1 1 d . . .
H7A H 0.7639 0.6351 0.4549 0.139 Uiso 1 1 calc R . .
H7B H 0.7580 0.5269 0.4962 0.139 Uiso 1 1 calc R . .
H7C H 0.7913 0.5423 0.4071 0.139 Uiso 1 1 calc R . .
C8 C 0.8384(4) 0.7069(5) 0.5976(6) 0.106(3) Uani 1 1 d . . .
H8A H 0.8330 0.7640 0.5591 0.159 Uiso 1 1 calc R . .
H8B H 0.8713 0.7167 0.6328 0.159 Uiso 1 1 calc R . .
H8C H 0.8070 0.6998 0.6366 0.159 Uiso 1 1 calc R . .
C9 C 0.6930(3) 0.3147(6) 0.5605(5) 0.083(2) Uani 1 1 d . . .
H9A H 0.6580 0.2804 0.5576 0.124 Uiso 1 1 calc R . .
H9B H 0.7098 0.3152 0.5022 0.124 Uiso 1 1 calc R . .
H9C H 0.6873 0.3828 0.5803 0.124 Uiso 1 1 calc R . .
C10 C 0.7479(4) 0.1210(6) 0.5938(7) 0.126(4) Uani 1 1 d . . .
H10A H 0.7159 0.1027 0.5591 0.189 Uiso 1 1 calc R . .
H10B H 0.7524 0.0741 0.6422 0.189 Uiso 1 1 calc R . .
H10C H 0.7802 0.1194 0.5564 0.189 Uiso 1 1 calc R . .
C11 C 0.7026(4) 0.2427(9) 0.7470(6) 0.140(5) Uani 1 1 d . . .
H11A H 0.6633 0.2445 0.7373 0.210 Uiso 1 1 calc R . .
H11B H 0.7133 0.2990 0.7835 0.210 Uiso 1 1 calc R . .
H11C H 0.7123 0.1810 0.7768 0.210 Uiso 1 1 calc R . .
C12 C 1.0615(2) 0.3848(6) 0.6475(6) 0.088(2) Uani 1 1 d . . .
H12A H 1.0884 0.3851 0.6001 0.132 Uiso 1 1 calc R . .
H12B H 1.0789 0.3633 0.7021 0.132 Uiso 1 1 calc R . .
H12C H 1.0468 0.4515 0.6551 0.132 Uiso 1 1 calc R . .
C13 C 1.0178(4) 0.1800(7) 0.6761(12) 0.213(8) Uani 1 1 d . . .
H13A H 1.0540 0.1553 0.6609 0.320 Uiso 1 1 calc R . .
H13B H 0.9904 0.1316 0.6580 0.320 Uiso 1 1 calc R . .
H13C H 1.0155 0.1902 0.7396 0.320 Uiso 1 1 calc R . .
C14 C 1.0132(4) 0.2762(10) 0.4981(7) 0.157(5) Uani 1 1 d . . .
H14A H 1.0492 0.2986 0.4791 0.235 Uiso 1 1 calc R . .
H14B H 0.9852 0.3132 0.4663 0.235 Uiso 1 1 calc R . .
H14C H 1.0093 0.2055 0.4856 0.235 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 0.0411(3) 0.0449(3) 0.0520(3) 0.0001(4) 0.0020(4) 0.0043(2)
K1 0.0617(7) 0.0433(6) 0.0539(7) 0.0046(6) -0.0064(6) 0.0044(6)
Si1 0.1061(15) 0.0532(10) 0.0535(11) -0.0177(9) -0.0174(10) 0.0179(10)
O1 0.058(2) 0.044(2) 0.047(2) -0.0124(17) -0.0080(18) 0.0140(18)
C1 0.071(4) 0.074(4) 0.094(6) 0.003(4) 0.024(4) 0.010(3)
Zn2 0.0419(3) 0.0434(3) 0.0752(5) -0.0092(4) -0.0065(4) 0.0011(2)
K2 0.0654(8) 0.0572(7) 0.0472(7) -0.0091(6) -0.0035(6) 0.0053(6)
Si2 0.0583(9) 0.0512(9) 0.0724(12) 0.0168(9) 0.0089(9) 0.0016(8)
O2 0.045(2) 0.0401(19) 0.059(2) 0.0023(18) 0.0010(18) 0.0049(16)
C2 0.070(4) 0.072(4) 0.153(8) -0.033(5) -0.002(5) -0.007(3)
Si3 0.0575(9) 0.0600(10) 0.0650(11) 0.0136(8) -0.0163(8) -0.0178(8)
C4 0.136(7) 0.063(5) 0.088(6) -0.026(4) -0.014(5) 0.016(5)
O4 0.0447(19) 0.047(2) 0.058(2) -0.0046(17) -0.0008(17) 0.0055(16)
Si4 0.0468(9) 0.0518(9) 0.0842(13) -0.0014(9) 0.0087(9) 0.0074(8)
O3 0.0416(18) 0.048(2) 0.057(2) 0.0011(17) -0.0102(16) -0.0055(16)
C3 0.159(8) 0.095(6) 0.105(7) -0.041(5) -0.074(6) 0.029(6)
C5 0.175(9) 0.089(5) 0.047(4) -0.002(4) 0.026(5) 0.013(6)
C6 0.094(5) 0.106(6) 0.093(6) 0.019(5) 0.022(5) -0.014(5)
O5 0.095(3) 0.103(4) 0.067(3) 0.015(3) -0.005(3) 0.010(3)
C15 0.094(5) 0.193(11) 0.167(9) 0.073(9) 0.013(6) 0.034(7)
C16 0.142(8) 0.287(15) 0.148(9) 0.081(11) -0.048(8) 0.029(11)
C17 0.165(9) 0.284(15) 0.142(9) 0.120(10) 0.018(8) 0.043(11)
C18 0.095(6) 0.223(12) 0.137(9) 0.085(9) 0.014(5) -0.006(7)
O6 0.123(4) 0.045(2) 0.109(4) 0.010(3) 0.010(3) 0.000(3)
C19 0.106(6) 0.093(6) 0.232(12) 0.058(7) 0.036(7) 0.005(5)
C20 0.186(9) 0.110(8) 0.160(10) 0.066(7) 0.044(8) 0.011(7)
C21 0.127(6) 0.084(6) 0.222(12) 0.051(7) -0.048(8) -0.003(6)
C22 0.144(8) 0.105(7) 0.275(15) 0.062(8) 0.094(9) 0.036(6)
O7 0.077(3) 0.128(4) 0.055(3) 0.016(3) -0.005(2) -0.023(3)
C23 0.129(7) 0.262(12) 0.065(5) 0.013(7) 0.005(5) -0.112(8)
C24 0.153(7) 0.194(9) 0.071(5) 0.027(6) -0.013(6) -0.079(7)
C25 0.111(6) 0.151(8) 0.092(5) 0.032(6) -0.031(5) -0.033(5)
C26 0.075(4) 0.115(6) 0.097(5) 0.006(5) -0.007(4) -0.019(4)
O8 0.157(5) 0.076(3) 0.100(4) -0.028(3) 0.005(4) 0.008(4)
C27 0.196(11) 0.129(7) 0.108(6) -0.036(6) 0.001(7) 0.026(8)
C28 0.152(10) 0.131(8) 0.167(9) -0.078(7) -0.034(7) 0.054(7)
C29 0.147(9) 0.071(5) 0.305(16) -0.027(7) 0.017(11) 0.005(6)
C30 0.343(17) 0.117(8) 0.203(11) 0.015(7) 0.129(13) 0.049(11)
C7 0.075(5) 0.104(6) 0.098(6) 0.046(5) -0.009(4) 0.008(4)
C8 0.131(7) 0.051(4) 0.135(8) 0.008(5) 0.012(6) 0.013(5)
C9 0.070(4) 0.093(5) 0.085(5) 0.011(4) -0.025(4) -0.015(4)
C10 0.120(7) 0.068(5) 0.190(11) -0.012(6) -0.071(7) -0.026(5)
C11 0.135(8) 0.219(12) 0.066(5) 0.038(7) -0.006(5) -0.106(8)
C12 0.044(3) 0.102(5) 0.117(7) -0.003(5) -0.004(4) 0.012(3)
C13 0.099(6) 0.122(8) 0.42(2) 0.148(13) 0.066(12) 0.039(6)
C14 0.080(6) 0.251(13) 0.139(9) -0.107(9) 0.029(6) -0.030(7)

_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 C1 1.980(6) . ?
Zn1 O3 1.995(3) . ?
Zn1 O1 2.033(4) . ?
Zn1 O2 2.063(4) . ?
Zn1 Zn2 3.0031(9) . ?
Zn1 K2 3.5137(15) . ?
Zn1 K1 3.5458(13) . ?
K1 O1 2.682(4) . ?
K1 O4 2.692(4) . ?
K1 O3 2.716(3) . ?
K1 O6 2.789(5) . ?
K1 O5 2.852(5) . ?
K1 Zn2 3.5621(14) . ?
K1 Si1 3.645(2) . ?
K1 Si4 3.750(2) . ?
K1 K2 3.7757(19) . ?
K1 Si3 3.867(2) . ?
Si1 O1 1.619(4) . ?
Si1 C3 1.863(8) . ?
Si1 C4 1.885(7) . ?
Si1 C5 1.892(8) . ?
O1 Zn2 2.061(4) . ?
Zn2 O4 1.984(3) . ?
Zn2 C2 1.994(6) . ?
Zn2 O2 2.081(4) . ?
Zn2 K2 3.5276(15) . ?
K2 O3 2.672(4) . ?
K2 O2 2.696(4) . ?
K2 O4 2.698(4) . ?
K2 O7 2.699(5) . ?
K2 O8 2.762(5) . ?
K2 Si4 3.705(2) . ?
K2 Si2 3.771(2) . ?
K2 Si3 3.795(2) . ?
Si2 O2 1.610(4) . ?
Si2 C7 1.860(7) . ?
Si2 C6 1.869(7) . ?
Si2 C8 1.869(8) . ?
Si3 O3 1.607(4) . ?
Si3 C9 1.847(7) . ?
Si3 C11 1.850(9) . ?
Si3 C10 1.865(8) . ?
O4 Si4 1.596(4) . ?
Si4 C13 1.824(9) . ?
Si4 C12 1.844(7) . ?
Si4 C14 1.862(10) . ?
O5 C15 1.396(10) . ?
O5 C18 1.397(10) . ?
C15 C16 1.451(16) . ?
C16 C17 1.354(15) . ?
C17 C18 1.407(14) . ?
O6 C19 1.323(10) . ?
O6 C22 1.395(10) . ?
C19 C20 1.431(13) . ?
C20 C21 1.426(13) . ?
C21 C22 1.432(13) . ?
O7 C26 1.400(8) . ?
O7 C23 1.403(9) . ?
C23 C24 1.378(12) . ?
C24 C25 1.440(10) . ?
C25 C26 1.483(11) . ?
O8 C30 1.368(12) . ?
O8 C27 1.404(11) . ?
C27 C28 1.442(14) . ?
C28 C29 1.471(18) . ?
C29 C30 1.432(18) . ?

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
C1 Zn1 O3 123.2(2) . . ?
C1 Zn1 O1 121.1(2) . . ?
O3 Zn1 O1 98.24(14) . . ?
C1 Zn1 O2 120.6(2) . . ?
O3 Zn1 O2 98.97(14) . . ?
O1 Zn1 O2 86.87(14) . . ?
C1 Zn1 Zn2 137.1(2) . . ?
O3 Zn1 Zn2 99.66(9) . . ?
O1 Zn1 Zn2 43.17(11) . . ?
O2 Zn1 Zn2 43.79(10) . . ?
C1 Zn1 K2 144.5(2) . . ?
O3 Zn1 K2 49.05(10) . . ?
O1 Zn1 K2 93.92(10) . . ?
O2 Zn1 K2 49.92(10) . . ?
Zn2 Zn1 K2 64.99(3) . . ?
C1 Zn1 K1 143.1(2) . . ?
O3 Zn1 K1 49.55(10) . . ?
O1 Zn1 K1 48.72(10) . . ?
O2 Zn1 K1 95.65(10) . . ?
Zn2 Zn1 K1 65.29(3) . . ?
K2 Zn1 K1 64.66(3) . . ?
O1 K1 O4 68.53(11) . . ?
O1 K1 O3 68.70(11) . . ?
O4 K1 O3 84.54(11) . . ?
O1 K1 O6 174.43(15) . . ?
O4 K1 O6 115.95(15) . . ?
O3 K1 O6 107.79(15) . . ?
O1 K1 O5 105.20(14) . . ?
O4 K1 O5 126.31(14) . . ?
O3 K1 O5 145.31(14) . . ?
O6 K1 O5 75.09(16) . . ?
O1 K1 Zn1 34.72(8) . . ?
O4 K1 Zn1 74.61(8) . . ?
O3 K1 Zn1 34.00(7) . . ?
O6 K1 Zn1 141.52(13) . . ?
O5 K1 Zn1 130.71(12) . . ?
O1 K1 Zn2 35.09(8) . . ?
O4 K1 Zn2 33.46(7) . . ?
O3 K1 Zn2 74.86(7) . . ?
O6 K1 Zn2 149.37(13) . . ?
O5 K1 Zn2 120.66(12) . . ?
Zn1 K1 Zn2 49.98(2) . . ?
O1 K1 Si1 24.02(9) . . ?
O4 K1 Si1 86.19(9) . . ?
O3 K1 Si1 85.67(8) . . ?
O6 K1 Si1 154.53(13) . . ?
O5 K1 Si1 81.64(12) . . ?
Zn1 K1 Si1 53.26(4) . . ?
Zn2 K1 Si1 54.12(4) . . ?
O1 K1 Si4 86.51(9) . . ?
O4 K1 Si4 21.70(7) . . ?
O3 K1 Si4 102.63(9) . . ?
O6 K1 Si4 98.60(13) . . ?
O5 K1 Si4 111.20(12) . . ?
Zn1 K1 Si4 96.31(4) . . ?
Zn2 K1 Si4 52.21(3) . . ?
Si1 K1 Si4 99.35(5) . . ?
O1 K1 K2 78.63(9) . . ?
O4 K1 K2 45.60(8) . . ?
O3 K1 K2 45.03(8) . . ?
O6 K1 K2 102.06(12) . . ?
O5 K1 K2 169.62(12) . . ?
Zn1 K1 K2 57.26(3) . . ?
Zn2 K1 K2 57.38(3) . . ?
Si1 K1 K2 102.64(5) . . ?
Si4 K1 K2 58.99(4) . . ?
O1 K1 Si3 83.07(8) . . ?
O4 K1 Si3 102.86(9) . . ?
O3 K1 Si3 19.92(7) . . ?
O6 K1 Si3 92.50(13) . . ?
O5 K1 Si3 130.04(12) . . ?
Zn1 K1 Si3 49.44(3) . . ?
Zn2 K1 Si3 94.52(4) . . ?
Si1 K1 Si3 94.64(5) . . ?
Si4 K1 Si3 118.51(5) . . ?
K2 K1 Si3 59.53(4) . . ?
O1 Si1 C3 109.7(3) . . ?
O1 Si1 C4 111.6(3) . . ?
C3 Si1 C4 107.5(4) . . ?
O1 Si1 C5 109.1(3) . . ?
C3 Si1 C5 109.8(5) . . ?
C4 Si1 C5 109.2(4) . . ?
O1 Si1 K1 42.41(14) . . ?
C3 Si1 K1 86.8(2) . . ?
C4 Si1 K1 154.0(3) . . ?
C5 Si1 K1 84.9(2) . . ?
Si1 O1 Zn1 123.6(2) . . ?
Si1 O1 Zn2 125.7(2) . . ?
Zn1 O1 Zn2 94.38(16) . . ?
Si1 O1 K1 113.57(19) . . ?
Zn1 O1 K1 96.57(13) . . ?
Zn2 O1 K1 96.49(13) . . ?
O4 Zn2 C2 126.4(2) . . ?
O4 Zn2 O1 96.84(14) . . ?
C2 Zn2 O1 121.1(3) . . ?
O4 Zn2 O2 99.08(14) . . ?
C2 Zn2 O2 118.5(3) . . ?
O1 Zn2 O2 85.68(14) . . ?
O4 Zn2 Zn1 98.68(10) . . ?
C2 Zn2 Zn1 134.9(2) . . ?
O1 Zn2 Zn1 42.45(10) . . ?
O2 Zn2 Zn1 43.32(10) . . ?
O4 Zn2 K2 49.45(10) . . ?
C2 Zn2 K2 144.6(3) . . ?
O1 Zn2 K2 93.02(10) . . ?
O2 Zn2 K2 49.64(10) . . ?
Zn1 Zn2 K2 64.52(3) . . ?
O4 Zn2 K1 48.44(11) . . ?
C2 Zn2 K1 145.5(3) . . ?
O1 Zn2 K1 48.43(10) . . ?
O2 Zn2 K1 94.84(10) . . ?
Zn1 Zn2 K1 64.73(2) . . ?
K2 Zn2 K1 64.35(3) . . ?
O3 K2 O2 70.18(11) . . ?
O3 K2 O4 85.27(11) . . ?
O2 K2 O4 69.98(11) . . ?
O3 K2 O7 125.71(13) . . ?
O2 K2 O7 104.52(15) . . ?
O4 K2 O7 145.83(14) . . ?
O3 K2 O8 108.44(17) . . ?
O2 K2 O8 175.11(18) . . ?
O4 K2 O8 105.36(16) . . ?
O7 K2 O8 80.15(19) . . ?
O3 K2 Zn1 34.34(7) . . ?
O2 K2 Zn1 35.84(8) . . ?
O4 K2 Zn1 75.11(8) . . ?
O7 K2 Zn1 120.93(12) . . ?
O8 K2 Zn1 142.58(15) . . ?
O3 K2 Zn2 75.96(8) . . ?
O2 K2 Zn2 36.03(8) . . ?
O4 K2 Zn2 33.96(7) . . ?
O7 K2 Zn2 131.34(12) . . ?
O8 K2 Zn2 139.32(15) . . ?
Zn1 K2 Zn2 50.49(2) . . ?
O3 K2 Si4 104.68(8) . . ?
O2 K2 Si4 87.73(8) . . ?
O4 K2 Si4 22.59(8) . . ?
O7 K2 Si4 129.47(11) . . ?
O8 K2 Si4 88.13(15) . . ?
Zn1 K2 Si4 97.67(4) . . ?
Zn2 K2 Si4 52.83(3) . . ?
O3 K2 Si2 85.08(8) . . ?
O2 K2 Si2 21.67(9) . . ?
O4 K2 Si2 86.19(8) . . ?
O7 K2 Si2 83.05(13) . . ?
O8 K2 Si2 162.62(16) . . ?
Zn1 K2 Si2 52.37(4) . . ?
Zn2 K2 Si2 53.35(4) . . ?
Si4 K2 Si2 99.19(5) . . ?
O3 K2 K1 45.98(8) . . ?
O2 K2 K1 80.80(9) . . ?
O4 K2 K1 45.47(8) . . ?
O7 K2 K1 168.50(11) . . ?
O8 K2 K1 94.88(15) . . ?
Zn1 K2 K1 58.08(3) . . ?
Zn2 K2 K1 58.27(3) . . ?
Si4 K2 K1 60.15(4) . . ?
Si2 K2 K1 102.45(5) . . ?
O3 K2 Si3 20.79(7) . . ?
O2 K2 Si3 84.47(8) . . ?
O4 K2 Si3 104.56(9) . . ?
O7 K2 Si3 108.47(11) . . ?
O8 K2 Si3 95.50(15) . . ?
Zn1 K2 Si3 50.25(3) . . ?
Zn2 K2 Si3 96.36(4) . . ?
Si4 K2 Si3 121.56(5) . . ?
Si2 K2 Si3 94.04(5) . . ?
K1 K2 Si3 61.43(4) . . ?
O2 Si2 C7 108.8(3) . . ?
O2 Si2 C6 110.2(3) . . ?
C7 Si2 C6 109.5(4) . . ?
O2 Si2 C8 111.8(3) . . ?
C7 Si2 C8 109.1(4) . . ?
C6 Si2 C8 107.4(4) . . ?
O2 Si2 K2 38.19(15) . . ?
C7 Si2 K2 87.0(3) . . ?
C6 Si2 K2 89.8(3) . . ?
C8 Si2 K2 149.9(3) . . ?
Si2 O2 Zn1 122.19(19) . . ?
Si2 O2 Zn2 125.2(2) . . ?
Zn1 O2 Zn2 92.89(16) . . ?
Si2 O2 K2 120.1(2) . . ?
Zn1 O2 K2 94.24(13) . . ?
Zn2 O2 K2 94.33(13) . . ?
O3 Si3 C9 112.3(3) . . ?
O3 Si3 C11 112.1(3) . . ?
C9 Si3 C11 107.7(4) . . ?
O3 Si3 C10 109.0(3) . . ?
C9 Si3 C10 105.9(4) . . ?
C11 Si3 C10 109.7(5) . . ?
O3 Si3 K2 36.17(14) . . ?
C9 Si3 K2 94.2(2) . . ?
C11 Si3 K2 147.9(3) . . ?
C10 Si3 K2 85.6(3) . . ?
O3 Si3 K1 35.16(13) . . ?
C9 Si3 K1 147.5(2) . . ?
C11 Si3 K1 91.7(3) . . ?
C10 Si3 K1 91.1(3) . . ?
K2 Si3 K1 59.04(4) . . ?
Si4 O4 Zn2 127.9(2) . . ?
Si4 O4 K1 119.73(19) . . ?
Zn2 O4 K1 98.10(13) . . ?
Si4 O4 K2 116.91(19) . . ?
Zn2 O4 K2 96.58(13) . . ?
K1 O4 K2 88.92(11) . . ?
O4 Si4 C13 110.7(3) . . ?
O4 Si4 C12 114.8(3) . . ?
C13 Si4 C12 108.4(5) . . ?
O4 Si4 C14 110.0(4) . . ?
C13 Si4 C14 108.0(7) . . ?
C12 Si4 C14 104.5(4) . . ?
O4 Si4 K2 40.49(14) . . ?
C13 Si4 K2 113.6(4) . . ?
C12 Si4 K2 137.0(2) . . ?
C14 Si4 K2 71.1(3) . . ?
O4 Si4 K1 38.57(14) . . ?
C13 Si4 K1 72.2(3) . . ?
C12 Si4 K1 127.8(3) . . ?
C14 Si4 K1 125.5(3) . . ?
K2 Si4 K1 60.86(4) . . ?
Si3 O3 Zn1 119.2(2) . . ?
Si3 O3 K2 123.05(19) . . ?
Zn1 O3 K2 96.61(13) . . ?
Si3 O3 K1 124.92(18) . . ?
Zn1 O3 K1 96.45(12) . . ?
K2 O3 K1 88.99(10) . . ?
C15 O5 C18 105.6(7) . . ?
C15 O5 K1 123.1(5) . . ?
C18 O5 K1 131.2(5) . . ?
O5 C15 C16 107.7(9) . . ?
C17 C16 C15 107.2(11) . . ?
C16 C17 C18 106.7(10) . . ?
O5 C18 C17 109.8(8) . . ?
C19 O6 C22 104.4(6) . . ?
C19 O6 K1 118.0(5) . . ?
C22 O6 K1 133.8(6) . . ?
O6 C19 C20 111.8(9) . . ?
C21 C20 C19 104.8(8) . . ?
C20 C21 C22 104.2(8) . . ?
O6 C22 C21 108.9(9) . . ?
C26 O7 C23 106.5(6) . . ?
C26 O7 K2 127.3(4) . . ?
C23 O7 K2 126.2(5) . . ?
C24 C23 O7 111.3(7) . . ?
C23 C24 C25 107.8(8) . . ?
C24 C25 C26 104.9(7) . . ?
O7 C26 C25 108.0(6) . . ?
C30 O8 C27 107.1(9) . . ?
C30 O8 K2 130.5(7) . . ?
C27 O8 K2 122.4(6) . . ?
O8 C27 C28 108.9(10) . . ?
C27 C28 C29 104.7(10) . . ?
C30 C29 C28 103.3(10) . . ?
O8 C30 C29 111.2(13) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.068
#===================================END

data_oo
_database_code_CSD               205579

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H86 K2 N4 O6 Si6 Zn2'
_chemical_formula_weight         976.51

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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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   Pnnm

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

_cell_length_a                   19.208(7)
_cell_length_b                   10.995(4)
_cell_length_c                   13.369(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2823.2(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      213(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  'Bruker axs CCD 1000'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14611
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.10
_reflns_number_total             2595
_reflns_number_gt                1726
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Siemens, 1996)'
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_structure_solution    'SHELXTL (Siemens, 1997)'
_computing_structure_refinement  'SHELXTL (Siemens, 1997)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1997)'
_computing_publication_material  'SHELXTL (Siemens, 1997)'

_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^)+(0.0543P)^2^+4.2598P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2595
_refine_ls_number_parameters     189
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.055
_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
Zn1 Zn 0.0000 0.5000 0.11082(5) 0.0507(3) Uani 1 2 d S . .
O1 O 0.05777(17) 0.5749(3) 0.0000 0.0467(9) Uani 1 2 d S . .
K1 K 0.13506(7) 0.35818(14) 0.0000 0.0693(5) Uani 1 2 d S . .
Si1 Si 0.09630(9) 0.70568(16) 0.0000 0.0651(6) Uani 1 2 d S . .
C1 C 0.0325(5) 0.8339(7) 0.0000 0.100(3) Uani 1 2 d S . .
H1A H 0.0035 0.8288 -0.0592 0.150 Uiso 0.25 1 calc PR . .
H1B H 0.0574 0.9107 0.0000 0.150 Uiso 0.50 2 calc SPR . .
H1C H 0.0035 0.8288 0.0592 0.150 Uiso 0.25 1 calc PR . .
H1D H 0.0394 0.8834 0.0592 0.150 Uiso 0.25 1 calc PR . .
H1E H -0.0145 0.8015 0.0000 0.150 Uiso 0.50 2 calc SPR . .
H1F H 0.0394 0.8834 -0.0592 0.150 Uiso 0.25 1 calc PR . .
N1 N 0.2320(7) 0.1624(10) 0.0533(10) 0.110(4) Uani 0.50 1 d P . .
O2 O 0.05871(17) 0.3815(3) 0.1685(3) 0.0728(10) Uani 1 1 d . . .
C2 C 0.1514(3) 0.7177(6) 0.1147(5) 0.102(2) Uani 1 1 d . . .
H2A H 0.1220 0.7137 0.1736 0.153 Uiso 1 1 calc R . .
H2B H 0.1763 0.7945 0.1141 0.153 Uiso 1 1 calc R . .
H2C H 0.1845 0.6511 0.1160 0.153 Uiso 1 1 calc R . .
Si2A Si 0.0554(3) 0.3381(6) 0.2880(4) 0.1113(19) Uani 0.50 1 d P . .
Si2B Si 0.0746(3) 0.2859(4) 0.2542(3) 0.0797(12) Uani 0.50 1 d P . .
N2A N 0.2847(17) 0.388(2) 0.020(3) 0.048(8) Uani 0.25 1 d PU . .
N2B N 0.2880(19) 0.420(2) -0.032(3) 0.054(8) Uani 0.25 1 d PU . .
C3A C -0.0126(11) 0.386(3) 0.3665(16) 0.231(16) Uani 0.50 1 d P . .
H3A1 H -0.0493 0.3249 0.3662 0.346 Uiso 0.50 1 calc PR . .
H3A2 H -0.0309 0.4625 0.3427 0.346 Uiso 0.50 1 calc PR . .
H3A3 H 0.0049 0.3955 0.4341 0.346 Uiso 0.50 1 calc PR . .
C3B C -0.0023(10) 0.240(2) 0.3213(13) 0.138(6) Uani 0.50 1 d P . .
H3B1 H 0.0110 0.2075 0.3862 0.206 Uiso 0.50 1 calc PR . .
H3B2 H -0.0265 0.1774 0.2836 0.206 Uiso 0.50 1 calc PR . .
H3B3 H -0.0327 0.3093 0.3305 0.206 Uiso 0.50 1 calc PR . .
C4A C 0.1192(13) 0.1361(14) 0.2066(14) 0.157(8) Uani 0.50 1 d P . .
H4A1 H 0.1197 0.0765 0.2600 0.236 Uiso 0.50 1 calc PR . .
H4A2 H 0.1665 0.1538 0.1860 0.236 Uiso 0.50 1 calc PR . .
H4A3 H 0.0933 0.1041 0.1501 0.236 Uiso 0.50 1 calc PR . .
C4B C 0.0431(12) 0.1533(17) 0.271(2) 0.197(12) Uani 0.50 1 d P . .
H4B1 H 0.0881 0.1161 0.2585 0.295 Uiso 0.50 1 calc PR . .
H4B2 H 0.0125 0.1375 0.2145 0.295 Uiso 0.50 1 calc PR . .
H4B3 H 0.0229 0.1193 0.3311 0.295 Uiso 0.50 1 calc PR . .
C5 C 0.1384(4) 0.3552(9) 0.3451(5) 0.138(3) Uani 1 1 d . . .
H5A H 0.1419 0.3007 0.4020 0.207 Uiso 1 1 calc R . .
H5B H 0.1440 0.4385 0.3676 0.207 Uiso 1 1 calc R . .
H5C H 0.1745 0.3357 0.2970 0.207 Uiso 1 1 calc R . .
C6 C 0.3019(5) 0.1879(10) 0.0000 0.123(4) Uani 1 2 d S . .
H6A H 0.3371 0.1347 0.0301 0.148 Uiso 0.50 1 calc PR . .
H6B H 0.2967 0.1627 -0.0699 0.148 Uiso 0.50 1 calc PR . .
C7 C 0.3284(5) 0.3045(12) 0.0000 0.118(3) Uani 1 2 d S . .
H7A H 0.3664 0.3086 0.0488 0.142 Uiso 0.50 1 calc PR . .
H7B H 0.3484 0.3211 -0.0661 0.142 Uiso 0.50 1 calc PR . .
C8 C 0.2447(17) 0.176(2) 0.1525(19) 0.219(12) Uani 0.50 1 d P . .
H8A H 0.2916 0.1489 0.1675 0.329 Uiso 0.50 1 calc PR . .
H8B H 0.2116 0.1281 0.1905 0.329 Uiso 0.50 1 calc PR . .
H8C H 0.2400 0.2612 0.1706 0.329 Uiso 0.50 1 calc PR . .
C10 C 0.2868(8) 0.4109(14) 0.1279(12) 0.119(5) Uani 0.50 1 d P . .
H10A H 0.3337 0.4330 0.1474 0.179 Uiso 0.50 1 calc PR . .
H10B H 0.2727 0.3382 0.1636 0.179 Uiso 0.50 1 calc PR . .
H10C H 0.2552 0.4769 0.1440 0.179 Uiso 0.50 1 calc PR . .
C11 C 0.3146(6) 0.5236(11) 0.0000 0.141(4) Uani 1 2 d S . .
H11A H 0.3104 0.5277 0.0722 0.212 Uiso 0.50 1 calc PR . .
H11B H 0.2895 0.5909 -0.0299 0.212 Uiso 0.50 1 calc PR . .
H11C H 0.3633 0.5282 -0.0187 0.212 Uiso 0.50 1 calc PR . .
C9 C 0.2091(7) 0.0465(11) 0.0000 0.238(11) Uani 1 2 d S . .
H9A H 0.2036 0.0628 -0.0709 0.356 Uiso 0.25 1 calc PR . .
H9B H 0.1651 0.0191 0.0276 0.356 Uiso 0.25 1 calc PR . .
H9C H 0.2441 -0.0161 0.0094 0.356 Uiso 0.25 1 calc PR . .
H9D H 0.2049 -0.0190 0.0483 0.356 Uiso 0.25 1 calc PR . .
H9E H 0.2434 0.0248 -0.0502 0.356 Uiso 0.25 1 calc PR . .
H9F H 0.1644 0.0600 -0.0320 0.356 Uiso 0.25 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 0.0442(4) 0.0538(4) 0.0542(4) 0.000 0.000 -0.0041(3)
O1 0.0369(18) 0.041(2) 0.063(3) 0.000 0.000 0.0000(17)
K1 0.0432(7) 0.0592(9) 0.1056(13) 0.000 0.000 0.0098(7)
Si1 0.0454(9) 0.0428(10) 0.1072(16) 0.000 0.000 -0.0055(8)
C1 0.085(5) 0.048(4) 0.168(9) 0.000 0.000 0.011(4)
N1 0.132(9) 0.078(7) 0.121(10) 0.012(6) -0.013(7) 0.034(7)
O2 0.074(2) 0.077(2) 0.067(2) 0.0233(17) -0.0145(17) -0.0030(17)
C2 0.078(4) 0.087(4) 0.142(6) -0.023(4) -0.031(4) -0.019(3)
Si2A 0.091(3) 0.170(6) 0.074(3) 0.048(3) 0.010(2) 0.031(3)
Si2B 0.103(3) 0.083(3) 0.053(2) 0.0178(19) 0.010(2) -0.011(2)
N2A 0.051(9) 0.045(10) 0.049(13) -0.004(8) 0.002(7) 0.011(8)
N2B 0.058(9) 0.047(11) 0.057(11) -0.008(8) -0.011(7) -0.002(8)
C3A 0.19(2) 0.35(4) 0.15(2) 0.13(2) 0.102(17) 0.13(2)
C3B 0.126(13) 0.170(18) 0.117(13) 0.027(13) 0.056(11) -0.032(13)
C4A 0.23(2) 0.105(12) 0.136(15) 0.042(10) 0.008(15) 0.054(14)
C4B 0.152(18) 0.123(15) 0.32(4) 0.13(2) -0.05(2) -0.009(14)
C5 0.128(6) 0.202(9) 0.084(5) 0.023(5) -0.030(5) 0.014(6)
C6 0.063(5) 0.098(8) 0.208(13) 0.000 0.000 0.033(5)
C7 0.085(6) 0.134(10) 0.135(9) 0.000 0.000 0.016(7)
C8 0.32(3) 0.162(19) 0.18(2) 0.016(17) 0.02(2) 0.11(2)
C10 0.129(11) 0.113(11) 0.116(13) -0.027(9) -0.048(10) 0.022(9)
C11 0.109(8) 0.130(10) 0.184(13) 0.000 0.000 -0.011(7)
C9 0.108(9) 0.070(7) 0.54(4) 0.000 0.000 -0.025(7)

_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 O2 1.887(3) 2_565 ?
Zn1 O2 1.887(3) . ?
Zn1 O1 2.026(2) 5_565 ?
Zn1 O1 2.026(2) . ?
Zn1 Zn1 2.9630(18) 5_565 ?
Zn1 K1 3.3699(15) 5_565 ?
Zn1 K1 3.3699(15) . ?
O1 Si1 1.617(4) . ?
O1 Zn1 2.026(2) 5_565 ?
O1 K1 2.807(4) . ?
K1 O2 2.700(4) 6 ?
K1 O2 2.700(4) . ?
K1 N2A 2.91(3) . ?
K1 N2A 2.91(3) 6 ?
K1 N1 2.934(10) 6 ?
K1 N1 2.934(10) . ?
K1 N2B 3.05(4) 6 ?
K1 N2B 3.05(4) . ?
K1 Zn1 3.3699(15) 5_565 ?
K1 C10 3.428(13) 6 ?
Si1 C1 1.868(8) . ?
Si1 C2 1.868(6) . ?
Si1 C2 1.868(6) 6 ?
N1 C8 1.36(2) . ?
N1 N1 1.43(3) 6 ?
N1 C9 1.525(14) . ?
N1 C6 1.545(14) . ?
O2 Si2B 1.584(5) . ?
O2 Si2A 1.670(6) . ?
Si2A Si2B 0.819(5) . ?
Si2A C3A 1.754(18) . ?
Si2A C5 1.778(9) . ?
Si2A C4B 2.06(2) . ?
Si2B C3B 1.801(14) . ?
Si2B C4A 1.962(17) . ?
N2A N2B 0.39(4) 6 ?
N2A N2A 0.54(7) 6 ?
N2A N2B 0.79(3) . ?
N2A C7 1.27(3) . ?
N2A C10 1.46(4) . ?
N2B N2A 0.39(4) 6 ?
N2B N2B 0.86(7) 6 ?
N2B C10 1.28(3) 6 ?
N2B C11 1.32(3) . ?
C6 C7 1.380(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
O2 Zn1 O2 131.8(2) 2_565 . ?
O2 Zn1 O1 104.58(15) 2_565 5_565 ?
O2 Zn1 O1 110.21(15) . 5_565 ?
O2 Zn1 O1 110.21(15) 2_565 . ?
O2 Zn1 O1 104.58(15) . . ?
O1 Zn1 O1 86.00(15) 5_565 . ?
O2 Zn1 Zn1 114.10(11) 2_565 5_565 ?
O2 Zn1 Zn1 114.10(11) . 5_565 ?
O1 Zn1 Zn1 43.00(7) 5_565 5_565 ?
O1 Zn1 Zn1 43.00(7) . 5_565 ?
O2 Zn1 K1 53.14(11) 2_565 5_565 ?
O2 Zn1 K1 163.49(10) . 5_565 ?
O1 Zn1 K1 56.28(11) 5_565 5_565 ?
O1 Zn1 K1 84.96(10) . 5_565 ?
Zn1 Zn1 K1 63.920(18) 5_565 5_565 ?
O2 Zn1 K1 163.49(10) 2_565 . ?
O2 Zn1 K1 53.14(11) . . ?
O1 Zn1 K1 84.96(10) 5_565 . ?
O1 Zn1 K1 56.28(11) . . ?
Zn1 Zn1 K1 63.920(18) 5_565 . ?
K1 Zn1 K1 127.84(4) 5_565 . ?
Si1 O1 Zn1 127.73(11) . 5_565 ?
Si1 O1 Zn1 127.73(11) . . ?
Zn1 O1 Zn1 94.00(15) 5_565 . ?
Si1 O1 K1 120.84(18) . . ?
Zn1 O1 K1 86.84(12) 5_565 . ?
Zn1 O1 K1 86.84(12) . . ?
O2 K1 O2 113.06(14) 6 . ?
O2 K1 O1 68.41(8) 6 . ?
O2 K1 O1 68.41(8) . . ?
O2 K1 N2A 127.2(7) 6 . ?
O2 K1 N2A 116.7(7) . . ?
O1 K1 N2A 115.4(5) . . ?
O2 K1 N2A 116.7(7) 6 6 ?
O2 K1 N2A 127.2(7) . 6 ?
O1 K1 N2A 115.4(5) . 6 ?
N2A K1 N2A 10.7(14) . 6 ?
O2 K1 N1 102.2(3) 6 6 ?
O2 K1 N1 128.1(3) . 6 ?
O1 K1 N1 163.4(3) . 6 ?
N2A K1 N1 58.4(6) . 6 ?
N2A K1 N1 55.3(6) 6 6 ?
O2 K1 N1 128.1(3) 6 . ?
O2 K1 N1 102.2(3) . . ?
O1 K1 N1 163.4(3) . . ?
N2A K1 N1 55.3(6) . . ?
N2A K1 N1 58.4(6) 6 . ?
N1 K1 N1 28.1(5) 6 . ?
O2 K1 N2B 128.4(7) 6 6 ?
O2 K1 N2B 112.6(7) . 6 ?
O1 K1 N2B 108.8(5) . 6 ?
N2A K1 N2B 7.0(9) . 6 ?
N2A K1 N2B 15.0(6) 6 6 ?
N1 K1 N2B 65.5(6) 6 6 ?
N1 K1 N2B 61.0(6) . 6 ?
O2 K1 N2B 112.6(7) 6 . ?
O2 K1 N2B 128.4(7) . . ?
O1 K1 N2B 108.8(5) . . ?
N2A K1 N2B 15.0(6) . . ?
N2A K1 N2B 7.0(9) 6 . ?
N1 K1 N2B 61.0(6) 6 . ?
N1 K1 N2B 65.5(6) . . ?
N2B K1 N2B 16.3(13) 6 . ?
O2 K1 Zn1 34.01(7) 6 5_565 ?
O2 K1 Zn1 84.52(8) . 5_565 ?
O1 K1 Zn1 36.89(5) . 5_565 ?
N2A K1 Zn1 138.7(6) . 5_565 ?
N2A K1 Zn1 132.0(6) 6 5_565 ?
N1 K1 Zn1 136.2(3) 6 5_565 ?
N1 K1 Zn1 159.2(3) . 5_565 ?
N2B K1 Zn1 134.6(6) 6 5_565 ?
N2B K1 Zn1 125.3(6) . 5_565 ?
O2 K1 Zn1 84.52(8) 6 . ?
O2 K1 Zn1 34.01(7) . . ?
O1 K1 Zn1 36.89(5) . . ?
N2A K1 Zn1 132.0(6) . . ?
N2A K1 Zn1 138.7(6) 6 . ?
N1 K1 Zn1 159.2(3) 6 . ?
N1 K1 Zn1 136.2(3) . . ?
N2B K1 Zn1 125.3(6) 6 . ?
N2B K1 Zn1 134.6(6) . . ?
Zn1 K1 Zn1 52.16(4) 5_565 . ?
O2 K1 C10 91.7(3) 6 6 ?
O2 K1 C10 149.5(3) . 6 ?
O1 K1 C10 107.8(3) . 6 ?
N2A K1 C10 35.6(7) . 6 ?
N2A K1 C10 25.0(8) 6 6 ?
N1 K1 C10 57.5(4) 6 6 ?
N1 K1 C10 72.9(4) . 6 ?
N2B K1 C10 38.1(8) 6 6 ?
N2B K1 C10 21.8(7) . 6 ?
Zn1 K1 C10 110.9(3) 5_565 6 ?
Zn1 K1 C10 142.7(3) . 6 ?
O1 Si1 C1 111.8(3) . . ?
O1 Si1 C2 108.8(2) . . ?
C1 Si1 C2 108.6(3) . . ?
O1 Si1 C2 108.8(2) . 6 ?
C1 Si1 C2 108.6(3) . 6 ?
C2 Si1 C2 110.4(4) . 6 ?
O1 Si1 K1 38.26(13) . . ?
C1 Si1 K1 150.0(3) . . ?
C2 Si1 K1 87.8(2) . . ?
C2 Si1 K1 87.8(2) 6 . ?
C8 N1 N1 167.8(16) . 6 ?
C8 N1 C9 127.0(14) . . ?
N1 N1 C9 62.1(5) 6 . ?
C8 N1 C6 106.0(17) . . ?
N1 N1 C6 62.5(5) 6 . ?
C9 N1 C6 100.8(10) . . ?
C8 N1 K1 105.6(11) . . ?
N1 N1 K1 75.9(3) 6 . ?
C9 N1 K1 108.4(8) . . ?
C6 N1 K1 107.8(6) . . ?
Si2B O2 Si2A 29.0(2) . . ?
Si2B O2 Zn1 150.2(3) . . ?
Si2A O2 Zn1 124.4(3) . . ?
Si2B O2 K1 115.8(2) . . ?
Si2A O2 K1 142.4(3) . . ?
Zn1 O2 K1 92.85(13) . . ?
Si2B Si2A O2 69.7(6) . . ?
Si2B Si2A C3A 151.0(14) . . ?
O2 Si2A C3A 121.1(7) . . ?
Si2B Si2A C5 84.7(7) . . ?
O2 Si2A C5 110.3(4) . . ?
C3A Si2A C5 112.3(11) . . ?
Si2B Si2A C4B 45.4(11) . . ?
O2 Si2A C4B 100.3(9) . . ?
C3A Si2A C4B 106.0(13) . . ?
C5 Si2A C4B 104.8(7) . . ?
Si2A Si2B O2 81.3(6) . . ?
Si2A Si2B C3B 63.4(10) . . ?
O2 Si2B C3B 113.0(8) . . ?
Si2A Si2B C4A 164.6(9) . . ?
O2 Si2B C4A 114.0(6) . . ?
C3B Si2B C4A 106.4(10) . . ?
Si2A Si2B K1 120.1(6) . . ?
O2 Si2B K1 41.36(18) . . ?
C3B Si2B K1 141.3(7) . . ?
C4A Si2B K1 75.2(5) . . ?
N2B N2A N2A 114(10) 6 6 ?
N2B N2A N2B 87(10) 6 . ?
N2A N2A N2B 27(3) 6 . ?
N2B N2A C7 129(10) 6 . ?
N2A N2A C7 77.6(16) 6 . ?
N2B N2A C7 94(4) . . ?
N2B N2A C10 56(9) 6 . ?
N2A N2A C10 169.8(13) 6 . ?
N2B N2A C10 143(4) . . ?
C7 N2A C10 109(2) . . ?
N2B N2A K1 107(10) 6 . ?
N2A N2A K1 84.6(7) 6 . ?
N2B N2A K1 93(5) . . ?
C7 N2A K1 123.6(17) . . ?
C10 N2A K1 97.9(17) . . ?
N2A N2B N2A 39(9) 6 . ?
N2A N2B N2B 66(10) 6 6 ?
N2A N2B N2B 27(3) . 6 ?
N2A N2B C10 110(10) 6 6 ?
N2A N2B C10 149(4) . 6 ?
N2B N2B C10 175.6(15) 6 6 ?
N2A N2B C11 135(10) 6 . ?
N2A N2B C11 97(4) . . ?
N2B N2B C11 71.0(15) 6 . ?
C10 N2B C11 113(2) 6 . ?
N2A N2B K1 66(9) 6 . ?
N2A N2B K1 72(5) . . ?
N2B N2B K1 81.8(7) 6 . ?
C10 N2B K1 96.1(19) 6 . ?
C11 N2B K1 121(2) . . ?
C7 C6 N1 119.3(8) . . ?
N2A C7 C6 115.1(16) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.066
#===================================END

data_md906t
_database_code_CSD               205580

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H53 K O4 Zn3'
_chemical_formula_weight         664.89

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   10.748(5)
_cell_length_b                   13.214(6)
_cell_length_c                   23.706(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3367(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    56
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      19.2

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    2.268
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      213(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  'Bruker axs CCD 1000'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7099
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_sigmaI/netI    0.1330
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         22.50
_reflns_number_total             4215
_reflns_number_gt                3067
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Siemens, 1996)'
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_structure_solution    'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXTL (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'

_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^)+(0.0472P)^2^+0.0000P] 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    mixed
_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   0.03(3)
_refine_ls_number_reflns         4215
_refine_ls_number_parameters     295
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1259
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
Zn1 Zn 0.10703(11) 0.40234(9) 0.20196(6) 0.0255(4) Uani 1 1 d . . .
O4 O 0.4140(6) 0.3395(5) 0.1484(3) 0.0253(19) Uani 1 1 d U . .
Zn2 Zn 0.38621(12) 0.43836(9) 0.21135(6) 0.0256(4) Uani 1 1 d . . .
O2 O 0.2403(7) 0.4926(5) 0.1618(3) 0.0196(17) Uani 1 1 d . . .
Zn3 Zn 0.27312(11) 0.38650(9) 0.09734(5) 0.0225(3) Uani 1 1 d . . .
O3 O 0.1407(6) 0.3038(5) 0.1389(3) 0.0245(19) Uani 1 1 d . . .
K1 K 0.2945(2) 0.17920(18) 0.19349(11) 0.0326(7) Uani 1 1 d . . .
O1 O 0.2550(7) 0.3536(5) 0.2497(3) 0.0200(18) Uani 1 1 d . . .
C13 C 0.1036(12) 0.1821(8) 0.0637(5) 0.036(3) Uani 1 1 d . . .
H13A H 0.1513 0.2222 0.0372 0.054 Uiso 1 1 calc R . .
H13B H 0.0379 0.1466 0.0438 0.054 Uiso 1 1 calc R . .
H13C H 0.1578 0.1335 0.0820 0.054 Uiso 1 1 calc R . .
C11 C 0.1070(11) 0.6068(9) 0.1104(5) 0.039(3) Uani 1 1 d . . .
H11A H 0.1218 0.5708 0.0754 0.059 Uiso 1 1 calc R . .
H11B H 0.0923 0.6778 0.1024 0.059 Uiso 1 1 calc R . .
H11C H 0.0348 0.5784 0.1292 0.059 Uiso 1 1 calc R . .
C7 C 0.3735(11) 0.3014(10) 0.3301(6) 0.044(4) Uani 1 1 d . . .
H7A H 0.4391 0.3485 0.3202 0.066 Uiso 1 1 calc R . .
H7B H 0.3903 0.2361 0.3131 0.066 Uiso 1 1 calc R . .
H7C H 0.3699 0.2942 0.3708 0.066 Uiso 1 1 calc R . .
C9 C 0.3377(11) 0.6370(8) 0.1192(6) 0.042(4) Uani 1 1 d . . .
H9A H 0.3508 0.6011 0.0840 0.063 Uiso 1 1 calc R . .
H9B H 0.4087 0.6267 0.1438 0.063 Uiso 1 1 calc R . .
H9C H 0.3281 0.7087 0.1116 0.063 Uiso 1 1 calc R . .
C8 C 0.2192(10) 0.5967(8) 0.1482(5) 0.029(3) Uani 1 1 d U . .
C12 C 0.0461(10) 0.2518(8) 0.1083(5) 0.031(3) Uani 1 1 d U . .
C10 C 0.1975(13) 0.6546(8) 0.2043(5) 0.046(4) Uani 1 1 d . . .
H10A H 0.1229 0.6292 0.2225 0.069 Uiso 1 1 calc R . .
H10B H 0.1877 0.7262 0.1965 0.069 Uiso 1 1 calc R . .
H10C H 0.2683 0.6447 0.2291 0.069 Uiso 1 1 calc R . .
C4 C 0.2493(11) 0.3414(9) 0.3086(5) 0.033(3) Uani 1 1 d . . .
C5 C 0.2248(12) 0.4445(9) 0.3364(5) 0.043(3) Uani 1 1 d . . .
H5A H 0.2929 0.4902 0.3279 0.065 Uiso 1 1 calc R . .
H5B H 0.2184 0.4358 0.3769 0.065 Uiso 1 1 calc R . .
H5C H 0.1477 0.4725 0.3220 0.065 Uiso 1 1 calc R . .
C3 C 0.2772(10) 0.4164(8) 0.0161(4) 0.035(3) Uani 1 1 d U . .
H3A H 0.2942 0.3547 -0.0047 0.052 Uiso 1 1 calc R . .
H3B H 0.3420 0.4656 0.0084 0.052 Uiso 1 1 calc R . .
H3C H 0.1974 0.4436 0.0044 0.052 Uiso 1 1 calc R . .
C1 C -0.0582(11) 0.4507(9) 0.2303(5) 0.041(3) Uani 1 1 d . . .
H1A H -0.1027 0.3946 0.2474 0.061 Uiso 1 1 calc R . .
H1B H -0.1064 0.4775 0.1991 0.061 Uiso 1 1 calc R . .
H1C H -0.0456 0.5034 0.2582 0.061 Uiso 1 1 calc R . .
C6 C 0.1410(12) 0.2720(9) 0.3248(6) 0.044(4) Uani 1 1 d . . .
H6A H 0.1541 0.2055 0.3085 0.066 Uiso 1 1 calc R . .
H6B H 0.0638 0.3001 0.3105 0.066 Uiso 1 1 calc R . .
H6C H 0.1365 0.2664 0.3655 0.066 Uiso 1 1 calc R . .
C2 C 0.5166(11) 0.5236(9) 0.2487(5) 0.039(4) Uani 1 1 d . . .
H2A H 0.5736 0.4804 0.2693 0.059 Uiso 1 1 calc R . .
H2B H 0.4772 0.5705 0.2745 0.059 Uiso 1 1 calc R . .
H2C H 0.5621 0.5611 0.2202 0.059 Uiso 1 1 calc R . .
C14 C -0.0397(11) 0.3258(9) 0.0791(6) 0.042(4) Uani 1 1 d . . .
H14A H -0.0772 0.3702 0.1069 0.062 Uiso 1 1 calc R . .
H14B H -0.1044 0.2890 0.0594 0.062 Uiso 1 1 calc R . .
H14C H 0.0076 0.3658 0.0523 0.062 Uiso 1 1 calc R . .
C15 C -0.0308(12) 0.1893(9) 0.1513(5) 0.046(4) Uani 1 1 d . . .
H15A H -0.0672 0.2344 0.1791 0.069 Uiso 1 1 calc R . .
H15B H 0.0231 0.1410 0.1701 0.069 Uiso 1 1 calc R . .
H15C H -0.0965 0.1534 0.1317 0.069 Uiso 1 1 calc R . .
C17 C 0.6185(11) 0.2859(9) 0.1756(6) 0.047(4) Uani 1 1 d . . .
H17A H 0.6269 0.3422 0.2016 0.070 Uiso 1 1 calc R . .
H17B H 0.6999 0.2668 0.1616 0.070 Uiso 1 1 calc R . .
H17C H 0.5812 0.2288 0.1951 0.070 Uiso 1 1 calc R . .
C18 C 0.5895(10) 0.4080(8) 0.0969(5) 0.040(3) Uani 1 1 d U . .
H18A H 0.5995 0.4631 0.1236 0.060 Uiso 1 1 calc R . .
H18B H 0.5331 0.4286 0.0671 0.060 Uiso 1 1 calc R . .
H18C H 0.6698 0.3909 0.0808 0.060 Uiso 1 1 calc R . .
C19 C 0.5229(12) 0.2284(10) 0.0840(6) 0.052(4) Uani 1 1 d . . .
H19A H 0.4713 0.2501 0.0527 0.077 Uiso 1 1 calc R . .
H19B H 0.4843 0.1709 0.1025 0.077 Uiso 1 1 calc R . .
H19C H 0.6044 0.2090 0.0701 0.077 Uiso 1 1 calc R . .
C16 C 0.5368(10) 0.3166(8) 0.1269(6) 0.034(3) Uani 1 1 d . . .
C20 C 0.8308(13) 0.3907(7) 0.4653(7) 0.072(6) Uani 1 1 d G . .
C21 C 0.8364(10) 0.4020(7) 0.4070(7) 0.079(6) Uani 1 1 d G . .
H21A H 0.9110 0.3888 0.3878 0.095 Uiso 1 1 calc R . .
C22 C 0.7315(15) 0.4327(7) 0.3773(4) 0.073(5) Uani 1 1 d G . .
H22A H 0.7353 0.4404 0.3379 0.087 Uiso 1 1 calc R . .
C23 C 0.6210(11) 0.4522(7) 0.4058(7) 0.077(5) Uani 1 1 d G . .
H23A H 0.5501 0.4730 0.3857 0.092 Uiso 1 1 calc R . .
C24 C 0.6154(13) 0.4409(8) 0.4641(7) 0.102(7) Uani 1 1 d G . .
H24A H 0.5408 0.4541 0.4833 0.122 Uiso 1 1 calc R . .
C25 C 0.7203(19) 0.4101(8) 0.4938(4) 0.102(7) Uani 1 1 d G . .
H25A H 0.7165 0.4025 0.5332 0.123 Uiso 1 1 calc R . .
C26 C 0.946(2) 0.3553(13) 0.4922(10) 0.148(11) Uani 1 1 d . . .
H26A H 0.9333 0.3497 0.5326 0.223 Uiso 1 1 calc R . .
H26B H 1.0125 0.4031 0.4848 0.223 Uiso 1 1 calc R . .
H26C H 0.9685 0.2895 0.4771 0.223 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 0.0190(6) 0.0228(7) 0.0347(9) -0.0017(6) 0.0013(7) 0.0000(6)
O4 0.007(4) 0.026(4) 0.043(5) -0.009(3) -0.004(4) 0.002(3)
Zn2 0.0219(7) 0.0204(7) 0.0345(9) -0.0028(6) -0.0035(8) -0.0026(6)
O2 0.010(4) 0.013(4) 0.035(5) -0.002(3) 0.002(4) -0.001(3)
Zn3 0.0161(6) 0.0179(7) 0.0335(8) -0.0015(7) -0.0003(7) -0.0002(6)
O3 0.014(4) 0.030(4) 0.029(5) -0.007(4) -0.002(4) 0.002(3)
K1 0.0325(15) 0.0199(14) 0.0455(19) 0.0022(13) -0.0064(14) 0.0041(12)
O1 0.021(4) 0.025(4) 0.014(4) 0.002(3) -0.013(4) -0.001(3)
C13 0.044(8) 0.031(7) 0.033(8) -0.006(6) -0.015(7) -0.002(7)
C11 0.034(7) 0.030(6) 0.054(9) 0.006(6) -0.005(7) 0.001(7)
C7 0.037(8) 0.056(9) 0.038(9) 0.015(7) -0.009(7) 0.008(7)
C9 0.042(8) 0.025(7) 0.059(10) 0.002(6) -0.005(7) 0.000(6)
C8 0.028(6) 0.017(6) 0.042(6) 0.004(5) 0.004(5) 0.010(5)
C12 0.033(6) 0.028(6) 0.030(7) -0.003(5) -0.019(5) -0.002(5)
C10 0.096(11) 0.022(7) 0.021(7) -0.002(6) -0.011(8) 0.010(7)
C4 0.027(7) 0.035(7) 0.035(9) -0.006(6) -0.002(7) 0.002(6)
C5 0.042(8) 0.042(8) 0.045(8) 0.002(7) 0.001(7) 0.020(7)
C3 0.014(5) 0.029(6) 0.060(7) -0.017(5) -0.007(5) 0.007(5)
C1 0.035(7) 0.038(7) 0.049(9) -0.010(7) 0.010(7) 0.012(6)
C6 0.049(9) 0.045(8) 0.039(9) 0.009(7) 0.013(7) -0.002(7)
C2 0.031(8) 0.045(8) 0.042(9) -0.003(7) -0.012(7) 0.000(6)
C14 0.026(7) 0.034(8) 0.065(11) -0.010(7) -0.022(7) 0.010(6)
C15 0.037(8) 0.037(8) 0.063(11) 0.018(7) -0.005(8) -0.012(6)
C17 0.021(7) 0.037(8) 0.082(11) 0.006(7) 0.019(8) -0.001(6)
C18 0.030(6) 0.041(6) 0.048(7) 0.007(6) 0.017(6) 0.015(5)
C19 0.045(9) 0.058(9) 0.052(10) -0.027(8) 0.007(7) 0.014(7)
C16 0.021(7) 0.023(7) 0.059(10) -0.010(7) -0.015(7) -0.001(6)
C20 0.077(12) 0.024(8) 0.116(17) 0.005(11) -0.063(12) -0.004(9)
C21 0.072(12) 0.023(8) 0.142(19) -0.012(11) -0.032(13) 0.005(8)
C22 0.104(14) 0.022(8) 0.093(12) -0.018(8) 0.013(14) -0.024(10)
C23 0.083(13) 0.027(8) 0.120(16) -0.025(10) -0.054(14) 0.012(9)
C24 0.14(2) 0.057(11) 0.105(17) -0.029(12) 0.026(17) -0.007(14)
C25 0.133(19) 0.074(14) 0.100(15) 0.006(11) -0.042(17) 0.035(13)
C26 0.17(2) 0.062(13) 0.21(3) -0.025(15) -0.12(2) 0.046(14)

_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 C1 2.004(11) . ?
Zn1 O3 2.015(7) . ?
Zn1 O1 2.055(7) . ?
Zn1 O2 2.093(7) . ?
Zn1 Zn2 3.046(2) . ?
Zn1 Zn3 3.063(2) . ?
Zn1 K1 3.577(3) . ?
O4 C16 1.447(13) . ?
O4 Zn2 2.005(7) . ?
O4 Zn3 2.036(7) . ?
O4 K1 2.698(7) . ?
Zn2 C2 2.003(11) . ?
Zn2 O1 2.017(7) . ?
Zn2 O2 2.087(7) . ?
Zn2 Zn3 3.042(2) . ?
Zn2 K1 3.589(3) . ?
O2 C8 1.430(12) . ?
O2 Zn3 2.104(7) . ?
Zn3 C3 1.967(11) . ?
Zn3 O3 2.047(7) . ?
Zn3 K1 3.571(3) . ?
O3 C12 1.425(12) . ?
O3 K1 2.667(7) . ?
K1 O1 2.696(7) . ?
K1 C2 3.199(12) 3_645 ?
K1 C12 3.482(11) . ?
K1 C4 3.503(11) . ?
O1 C4 1.406(12) . ?
C13 C12 1.532(16) . ?
C11 C8 1.508(15) . ?
C7 C4 1.523(16) . ?
C9 C8 1.542(15) . ?
C8 C10 1.552(15) . ?
C12 C14 1.512(15) . ?
C12 C15 1.551(16) . ?
C4 C6 1.531(16) . ?
C4 C5 1.535(15) . ?
C2 K1 3.199(12) 3_655 ?
C17 C16 1.505(16) . ?
C18 C16 1.512(15) . ?
C19 C16 1.555(16) . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C20 C26 1.47(2) . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?

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
C1 Zn1 O3 127.9(4) . . ?
C1 Zn1 O1 126.9(4) . . ?
O3 Zn1 O1 93.8(3) . . ?
C1 Zn1 O2 125.3(4) . . ?
O3 Zn1 O2 84.7(3) . . ?
O1 Zn1 O2 84.2(3) . . ?
C1 Zn1 Zn2 143.0(4) . . ?
O3 Zn1 Zn2 88.7(2) . . ?
O1 Zn1 Zn2 41.12(19) . . ?
O2 Zn1 Zn2 43.1(2) . . ?
C1 Zn1 Zn3 144.1(4) . . ?
O3 Zn1 Zn3 41.5(2) . . ?
O1 Zn1 Zn3 88.5(2) . . ?
O2 Zn1 Zn3 43.27(18) . . ?
Zn2 Zn1 Zn3 59.72(5) . . ?
C1 Zn1 K1 141.4(4) . . ?
O3 Zn1 K1 47.5(2) . . ?
O1 Zn1 K1 48.47(18) . . ?
O2 Zn1 K1 93.4(2) . . ?
Zn2 Zn1 K1 65.05(6) . . ?
Zn3 Zn1 K1 64.53(5) . . ?
C16 O4 Zn2 122.3(6) . . ?
C16 O4 Zn3 122.2(7) . . ?
Zn2 O4 Zn3 97.7(3) . . ?
C16 O4 K1 114.2(6) . . ?
Zn2 O4 K1 98.4(3) . . ?
Zn3 O4 K1 96.9(2) . . ?
C2 Zn2 O4 126.2(4) . . ?
C2 Zn2 O1 127.0(4) . . ?
O4 Zn2 O1 94.5(3) . . ?
C2 Zn2 O2 125.5(4) . . ?
O4 Zn2 O2 85.2(3) . . ?
O1 Zn2 O2 85.3(3) . . ?
C2 Zn2 Zn3 143.0(4) . . ?
O4 Zn2 Zn3 41.6(2) . . ?
O1 Zn2 Zn3 89.77(18) . . ?
O2 Zn2 Zn3 43.68(18) . . ?
C2 Zn2 Zn1 144.0(4) . . ?
O4 Zn2 Zn1 89.46(19) . . ?
O1 Zn2 Zn1 42.06(19) . . ?
O2 Zn2 Zn1 43.29(19) . . ?
Zn3 Zn2 Zn1 60.41(4) . . ?
C2 Zn2 K1 141.3(4) . . ?
O4 Zn2 K1 48.1(2) . . ?
O1 Zn2 K1 48.04(19) . . ?
O2 Zn2 K1 93.15(19) . . ?
Zn3 Zn2 K1 64.56(5) . . ?
Zn1 Zn2 K1 64.63(5) . . ?
C8 O2 Zn2 125.2(6) . . ?
C8 O2 Zn1 122.8(6) . . ?
Zn2 O2 Zn1 93.6(3) . . ?
C8 O2 Zn3 120.2(6) . . ?
Zn2 O2 Zn3 93.1(3) . . ?
Zn1 O2 Zn3 93.7(3) . . ?
C3 Zn3 O4 128.8(4) . . ?
C3 Zn3 O3 126.5(4) . . ?
O4 Zn3 O3 93.9(3) . . ?
C3 Zn3 O2 125.6(4) . . ?
O4 Zn3 O2 84.0(3) . . ?
O3 Zn3 O2 83.6(3) . . ?
C3 Zn3 Zn2 144.7(3) . . ?
O4 Zn3 Zn2 40.79(19) . . ?
O3 Zn3 Zn2 88.3(2) . . ?
O2 Zn3 Zn2 43.2(2) . . ?
C3 Zn3 Zn1 142.4(3) . . ?
O4 Zn3 Zn1 88.4(2) . . ?
O3 Zn3 Zn1 40.7(2) . . ?
O2 Zn3 Zn1 42.99(19) . . ?
Zn2 Zn3 Zn1 59.87(5) . . ?
C3 Zn3 K1 141.0(3) . . ?
O4 Zn3 K1 48.6(2) . . ?
O3 Zn3 K1 47.8(2) . . ?
O2 Zn3 K1 93.35(19) . . ?
Zn2 Zn3 K1 65.16(6) . . ?
Zn1 Zn3 K1 64.72(6) . . ?
C12 O3 Zn1 124.1(6) . . ?
C12 O3 Zn3 120.5(7) . . ?
Zn1 O3 Zn3 97.9(3) . . ?
C12 O3 K1 113.0(6) . . ?
Zn1 O3 K1 98.7(3) . . ?
Zn3 O3 K1 97.6(3) . . ?
O3 K1 O1 67.3(2) . . ?
O3 K1 O4 67.6(2) . . ?
O1 K1 O4 66.4(2) . . ?
O3 K1 C2 176.3(3) . 3_645 ?
O1 K1 C2 115.9(3) . 3_645 ?
O4 K1 C2 111.8(3) . 3_645 ?
O3 K1 C12 22.1(2) . . ?
O1 K1 C12 86.0(2) . . ?
O4 K1 C12 85.3(2) . . ?
C2 K1 C12 155.9(3) 3_645 . ?
O3 K1 C4 85.1(3) . . ?
O1 K1 C4 21.6(2) . . ?
O4 K1 C4 83.9(2) . . ?
C2 K1 C4 98.5(3) 3_645 . ?
C12 K1 C4 100.2(3) . . ?
O3 K1 Zn3 34.62(15) . . ?
O1 K1 Zn3 69.49(14) . . ?
O4 K1 Zn3 34.47(15) . . ?
C2 K1 Zn3 143.9(3) 3_645 . ?
C12 K1 Zn3 50.88(19) . . ?
C4 K1 Zn3 91.1(2) . . ?
O3 K1 Zn1 33.84(15) . . ?
O1 K1 Zn1 34.80(15) . . ?
O4 K1 Zn1 69.09(15) . . ?
C2 K1 Zn1 149.7(3) 3_645 . ?
C12 K1 Zn1 51.21(19) . . ?
C4 K1 Zn1 51.23(19) . . ?
Zn3 K1 Zn1 50.75(5) . . ?
O3 K1 Zn2 68.80(16) . . ?
O1 K1 Zn2 33.81(15) . . ?
O4 K1 Zn2 33.56(15) . . ?
C2 K1 Zn2 112.9(2) 3_645 . ?
C12 K1 Zn2 90.92(19) . . ?
C4 K1 Zn2 50.37(19) . . ?
Zn3 K1 Zn2 50.28(5) . . ?
Zn1 K1 Zn2 50.32(5) . . ?
C4 O1 Zn2 122.8(6) . . ?
C4 O1 Zn1 123.3(7) . . ?
Zn2 O1 Zn1 96.8(3) . . ?
C4 O1 K1 113.5(6) . . ?
Zn2 O1 K1 98.1(3) . . ?
Zn1 O1 K1 96.7(2) . . ?
O2 C8 C11 110.2(9) . . ?
O2 C8 C9 107.6(8) . . ?
C11 C8 C9 111.4(9) . . ?
O2 C8 C10 107.8(8) . . ?
C11 C8 C10 110.1(9) . . ?
C9 C8 C10 109.6(10) . . ?
O3 C12 C14 110.9(9) . . ?
O3 C12 C13 110.7(9) . . ?
C14 C12 C13 108.6(10) . . ?
O3 C12 C15 107.6(9) . . ?
C14 C12 C15 108.7(10) . . ?
C13 C12 C15 110.4(10) . . ?
O3 C12 K1 44.8(4) . . ?
C14 C12 K1 155.7(7) . . ?
C13 C12 K1 85.7(6) . . ?
C15 C12 K1 83.1(6) . . ?
O1 C4 C7 109.5(10) . . ?
O1 C4 C6 110.5(9) . . ?
C7 C4 C6 111.9(10) . . ?
O1 C4 C5 109.4(9) . . ?
C7 C4 C5 108.3(10) . . ?
C6 C4 C5 107.0(10) . . ?
O1 C4 K1 44.9(4) . . ?
C7 C4 K1 85.8(7) . . ?
C6 C4 K1 86.2(7) . . ?
C5 C4 K1 154.3(7) . . ?
Zn2 C2 K1 174.0(6) . 3_655 ?
O4 C16 C17 108.6(11) . . ?
O4 C16 C18 109.9(9) . . ?
C17 C16 C18 111.0(9) . . ?
O4 C16 C19 107.4(9) . . ?
C17 C16 C19 110.8(10) . . ?
C18 C16 C19 109.1(11) . . ?
C21 C20 C25 120.0 . . ?
C21 C20 C26 115.4(17) . . ?
C25 C20 C26 124.6(17) . . ?
C20 C21 C22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C20 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.115

#==================================END