# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011
data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182

_publ_contact_author             
;
Prof. Janusz Lewi\'nski,
Department of Chemistry
Warsaw University of Technology
Noakowskiego 3,
PL-00-664 Warszawa
Poland
;
_publ_contact_author_phone       '048 22 2347315'
_publ_contact_author_fax         '048 22 2347279'
_publ_contact_author_email       lewin@ch.pw.edu.pl

#======================================================
# 2. TITLE AND AUTHOR LIST

_publ_section_title              
;
tert-Butylzinc Hydroxide as Efficient Predesigned
Precursor of ZnO Nanoparticles
;

loop_
_publ_author_name
_publ_author_address

'Wojciech Bury'
;
Department of Chemistry
Warsaw University of Technology
Noakowskiego 3,
PL-00-664 Warszawa
Poland
e-mail: lewin@ch.pw.edu.pl
;
'Elzbieta Krajewska'
;
Department of Chemistry
Warsaw University of Technology
Noakowskiego 3,
PL-00-664 Warszawa
Poland
;
'Michal Dutkiewicz'
;
Department of Chemistry
Warsaw University of Technology
Noakowskiego 3,
PL-00-664 Warszawa
Poland
;
'Kamil Sokolowski'
;
Department of Chemistry
Warsaw University of Technology
Noakowskiego 3,
PL-00-664 Warszawa
Poland
;
'Krzysztof. J. Kurzydlowski'
;
Faculty of Materials Science and Engineering
Warsaw University of Technology
Wo^3^oska 141,
02-507 Warsaw
Poland
;
T.Plocinski
;
Faculty of Materials Science and Engineering
Warsaw University of Technology
Wo^3^oska 141,
02-507 Warsaw
Poland
;
'Iwona Justyniak'
;
Institute of Physical Chemistry,
Polish Academy of Sciences
Kasprzaka 44/52,
PL-01-224 Warszawa
Poland
;
'Zbigniew Kaszkur'
;
Institute of Physical Chemistry,
Polish Academy of Sciences
Kasprzaka 44/52,
PL-01-224 Warszawa
Poland
;
J.Lewinski
;
Department of Chemistry
Warsaw University of Technology
Noakowskiego 3,
PL-00-664 Warszawa
Poland
e-mail: lewin@ch.pw.edu.pl
;
_publ_contact_author_name        'Prof. Janusz Lewinski,'
#=======================================================
# 3. data comp 1
data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 812506'
#TrackingRef 'comp_1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H60 O6 Zn6'
_chemical_formula_weight         837.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   9.9031(3)
_cell_length_b                   10.5542(5)
_cell_length_c                   18.1019(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.814(2)
_cell_angle_gamma                90.00
_cell_volume                     1790.91(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3487
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    3.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.21523
_exptl_absorpt_correction_T_max  0.67132
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4264
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         22.46
_reflns_number_total             2315
_reflns_number_gt                1618
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_data_reduction        'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
DIAMOND v2.1 (Brandenburg, 1999)
Ortep-3 for Windows, L.J.Farrugia (1997) J.Appl.Cryst. 30, 565,
ORTEP III (Burnett, Johnson, 1996)
;
_computing_publication_material  
;
SHELXL-97 (Sheldrick, 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^)+(0.0000P)^2^+30.7947P] 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         2315
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1414
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4296(11) 0.3024(11) 0.2035(6) 0.017(3) Uani 1 1 d . . .
C2 C 0.3556(14) 0.1773(12) 0.1816(7) 0.031(3) Uani 1 1 d . . .
H2A H 0.3474 0.1359 0.2284 0.046 Uiso 1 1 calc R . .
H2B H 0.4110 0.1233 0.1579 0.046 Uiso 1 1 calc R . .
H2C H 0.2602 0.1910 0.1441 0.046 Uiso 1 1 calc R . .
C3 C 0.5821(12) 0.2783(13) 0.2575(7) 0.028(3) Uani 1 1 d . . .
H3A H 0.6288 0.3594 0.2762 0.042 Uiso 1 1 calc R . .
H3B H 0.6357 0.2329 0.2288 0.042 Uiso 1 1 calc R . .
H3C H 0.5792 0.2272 0.3022 0.042 Uiso 1 1 calc R . .
C4 C 0.3516(12) 0.3778(12) 0.2480(7) 0.023(3) Uani 1 1 d . . .
H4A H 0.2510 0.3861 0.2163 0.034 Uiso 1 1 calc R . .
H4B H 0.3945 0.4621 0.2598 0.034 Uiso 1 1 calc R . .
H4C H 0.3586 0.3340 0.2969 0.034 Uiso 1 1 calc R . .
C5 C 0.0640(11) 0.3762(11) -0.1349(7) 0.018(3) Uani 1 1 d . . .
C6 C 0.0406(13) 0.2346(12) -0.1537(8) 0.028(3) Uani 1 1 d . . .
H6A H 0.0468 0.1878 -0.1060 0.042 Uiso 1 1 calc R . .
H6B H 0.1140 0.2037 -0.1749 0.042 Uiso 1 1 calc R . .
H6C H -0.0539 0.2219 -0.1923 0.042 Uiso 1 1 calc R . .
C7 C 0.0368(12) 0.4482(13) -0.2122(6) 0.026(3) Uani 1 1 d . . .
H7A H 0.1043 0.4194 -0.2380 0.040 Uiso 1 1 calc R . .
H7B H 0.0494 0.5393 -0.2016 0.040 Uiso 1 1 calc R . .
H7C H -0.0609 0.4319 -0.2462 0.040 Uiso 1 1 calc R . .
C8 C -0.0472(11) 0.4195(12) -0.0979(7) 0.023(3) Uani 1 1 d . . .
H8A H -0.1430 0.4008 -0.1335 0.034 Uiso 1 1 calc R . .
H8B H -0.0378 0.5110 -0.0882 0.034 Uiso 1 1 calc R . .
H8C H -0.0319 0.3747 -0.0485 0.034 Uiso 1 1 calc R . .
C9 C 0.7549(12) 0.1564(12) 0.0372(6) 0.022(3) Uani 1 1 d . . .
C10 C 0.6948(13) 0.0638(13) 0.0842(7) 0.030(3) Uani 1 1 d . . .
H10A H 0.5926 0.0511 0.0573 0.045 Uiso 1 1 calc R . .
H10B H 0.7088 0.0988 0.1363 0.045 Uiso 1 1 calc R . .
H10C H 0.7445 -0.0176 0.0890 0.045 Uiso 1 1 calc R . .
C11 C 0.9126(12) 0.1826(12) 0.0844(7) 0.025(3) Uani 1 1 d . . .
H11A H 0.9180 0.2260 0.1331 0.038 Uiso 1 1 calc R . .
H11B H 0.9552 0.2362 0.0536 0.038 Uiso 1 1 calc R . .
H11C H 0.9646 0.1022 0.0963 0.038 Uiso 1 1 calc R . .
C12 C 0.7507(14) 0.0896(14) -0.0385(7) 0.037(4) Uani 1 1 d . . .
H12A H 0.8128 0.0150 -0.0263 0.055 Uiso 1 1 calc R . .
H12B H 0.7837 0.1479 -0.0712 0.055 Uiso 1 1 calc R . .
H12C H 0.6527 0.0631 -0.0667 0.055 Uiso 1 1 calc R . .
O1 O 0.6396(7) 0.4429(7) 0.1056(4) 0.0179(19) Uani 1 1 d . . .
H1 H 0.7101 0.4111 0.1552 0.022 Uiso 1 1 calc R . .
O2 O 0.4258(8) 0.3049(8) -0.0026(4) 0.0218(19) Uani 1 1 d . . .
H2 H 0.3940 0.2148 -0.0032 0.026 Uiso 1 1 calc R . .
O3 O 0.3201(7) 0.5286(7) 0.0381(4) 0.0173(19) Uani 1 1 d . . .
H3 H 0.2331 0.5435 0.0536 0.021 Uiso 1 1 calc R . .
Zn1 Zn 0.44168(13) 0.39439(14) 0.10863(7) 0.0192(4) Uani 1 1 d . . .
Zn2 Zn 0.26274(13) 0.41503(14) -0.06581(8) 0.0190(4) Uani 1 1 d . . .
Zn3 Zn 0.64080(14) 0.31327(14) 0.01695(8) 0.0209(4) Uani 1 1 d . . .

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
C1 0.011(6) 0.017(7) 0.022(7) -0.006(6) 0.004(5) -0.002(6)
C2 0.047(8) 0.016(7) 0.024(8) 0.006(6) 0.005(6) -0.008(7)
C3 0.031(7) 0.032(9) 0.025(8) 0.007(7) 0.014(6) -0.002(6)
C4 0.031(7) 0.025(7) 0.021(7) 0.004(6) 0.019(6) 0.009(6)
C5 0.014(6) 0.021(7) 0.021(7) -0.004(6) 0.010(5) 0.006(6)
C6 0.024(7) 0.020(7) 0.036(8) -0.008(6) 0.003(6) -0.005(6)
C7 0.015(6) 0.048(9) 0.014(7) 0.004(6) 0.002(5) 0.003(6)
C8 0.016(6) 0.034(8) 0.022(7) 0.005(7) 0.012(5) 0.010(6)
C9 0.016(6) 0.036(8) 0.013(7) -0.001(6) 0.000(5) 0.002(6)
C10 0.025(7) 0.035(8) 0.028(8) -0.006(7) 0.005(6) -0.003(7)
C11 0.029(7) 0.023(7) 0.025(7) 0.005(6) 0.010(6) 0.005(6)
C12 0.046(8) 0.033(9) 0.026(8) -0.008(7) 0.004(6) 0.003(8)
O1 0.013(4) 0.020(5) 0.021(5) 0.010(4) 0.007(3) 0.003(4)
O2 0.020(4) 0.022(5) 0.024(5) 0.002(4) 0.008(4) 0.000(4)
O3 0.020(4) 0.013(5) 0.025(5) 0.007(4) 0.016(4) 0.008(4)
Zn1 0.0162(7) 0.0252(9) 0.0162(8) 0.0042(7) 0.0054(6) 0.0002(7)
Zn2 0.0139(7) 0.0237(9) 0.0179(8) 0.0008(7) 0.0032(6) 0.0003(7)
Zn3 0.0194(7) 0.0212(9) 0.0226(8) 0.0025(7) 0.0073(6) 0.0050(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
C1 C2 1.500(16) . ?
C1 C4 1.511(15) . ?
C1 C3 1.533(15) . ?
C1 Zn1 2.009(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.532(14) . ?
C5 C6 1.533(16) . ?
C5 C7 1.537(16) . ?
C5 Zn2 2.004(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C12 1.530(16) . ?
C9 C10 1.537(17) . ?
C9 C11 1.544(15) . ?
C9 Zn3 1.971(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O1 Zn2 2.037(7) 3_665 ?
O1 Zn1 2.044(7) . ?
O1 Zn3 2.113(8) . ?
O1 H1 1.0000 . ?
O2 Zn2 2.019(8) . ?
O2 Zn3 2.045(7) . ?
O2 Zn1 2.183(8) . ?
O2 H2 1.0000 . ?
O3 Zn1 2.024(7) . ?
O3 Zn3 2.044(7) 3_665 ?
O3 Zn2 2.147(8) . ?
O3 H3 1.0000 . ?
Zn1 Zn3 3.0799(18) . ?
Zn1 Zn2 3.0903(18) . ?
Zn2 O1 2.037(7) 3_665 ?
Zn2 Zn3 3.061(2) 3_665 ?
Zn3 O3 2.044(7) 3_665 ?
Zn3 Zn2 3.061(2) 3_665 ?

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
C2 C1 C4 108.3(10) . . ?
C2 C1 C3 108.6(10) . . ?
C4 C1 C3 108.3(10) . . ?
C2 C1 Zn1 111.0(8) . . ?
C4 C1 Zn1 112.5(8) . . ?
C3 C1 Zn1 107.9(7) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C5 C6 108.1(10) . . ?
C8 C5 C7 108.0(9) . . ?
C6 C5 C7 108.1(10) . . ?
C8 C5 Zn2 111.5(8) . . ?
C6 C5 Zn2 112.7(8) . . ?
C7 C5 Zn2 108.4(8) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 C10 107.4(10) . . ?
C12 C9 C11 108.0(10) . . ?
C10 C9 C11 108.1(9) . . ?
C12 C9 Zn3 111.8(8) . . ?
C10 C9 Zn3 109.6(8) . . ?
C11 C9 Zn3 111.7(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Zn2 O1 Zn1 139.7(4) 3_665 . ?
Zn2 O1 Zn3 95.1(3) 3_665 . ?
Zn1 O1 Zn3 95.6(3) . . ?
Zn2 O1 H1 106.9 3_665 . ?
Zn1 O1 H1 106.9 . . ?
Zn3 O1 H1 106.9 . . ?
Zn2 O2 Zn3 132.1(4) . . ?
Zn2 O2 Zn1 94.6(3) . . ?
Zn3 O2 Zn1 93.5(3) . . ?
Zn2 O2 H2 110.5 . . ?
Zn3 O2 H2 110.5 . . ?
Zn1 O2 H2 110.5 . . ?
Zn1 O3 Zn3 135.4(4) . 3_665 ?
Zn1 O3 Zn2 95.6(3) . . ?
Zn3 O3 Zn2 93.8(3) 3_665 . ?
Zn1 O3 H3 108.9 . . ?
Zn3 O3 H3 108.9 3_665 . ?
Zn2 O3 H3 108.9 . . ?
C1 Zn1 O3 133.6(4) . . ?
C1 Zn1 O1 117.8(4) . . ?
O3 Zn1 O1 100.9(3) . . ?
C1 Zn1 O2 124.9(4) . . ?
O3 Zn1 O2 82.5(3) . . ?
O1 Zn1 O2 82.5(3) . . ?
C1 Zn1 Zn3 123.4(3) . . ?
O3 Zn1 Zn3 102.0(2) . . ?
O1 Zn1 Zn3 43.0(2) . . ?
O2 Zn1 Zn3 41.51(19) . . ?
C1 Zn1 Zn2 137.3(3) . . ?
O3 Zn1 Zn2 43.7(2) . . ?
O1 Zn1 Zn2 101.2(2) . . ?
O2 Zn1 Zn2 40.6(2) . . ?
Zn3 Zn1 Zn2 74.03(4) . . ?
C5 Zn2 O2 132.9(4) . . ?
C5 Zn2 O1 114.3(4) . 3_665 ?
O2 Zn2 O1 103.9(3) . 3_665 ?
C5 Zn2 O3 126.2(4) . . ?
O2 Zn2 O3 83.5(3) . . ?
O1 Zn2 O3 83.0(3) 3_665 . ?
C5 Zn2 Zn3 121.6(3) . 3_665 ?
O2 Zn2 Zn3 104.9(2) . 3_665 ?
O1 Zn2 Zn3 43.4(2) 3_665 3_665 ?
O3 Zn2 Zn3 41.77(19) . 3_665 ?
C5 Zn2 Zn1 138.3(3) . . ?
O2 Zn2 Zn1 44.8(2) . . ?
O1 Zn2 Zn1 103.4(2) 3_665 . ?
O3 Zn2 Zn1 40.7(2) . . ?
Zn3 Zn2 Zn1 75.41(5) 3_665 . ?
C9 Zn3 O3 126.1(4) . 3_665 ?
C9 Zn3 O2 119.9(4) . . ?
O3 Zn3 O2 107.5(3) 3_665 . ?
C9 Zn3 O1 123.1(4) . . ?
O3 Zn3 O1 83.7(3) 3_665 . ?
O2 Zn3 O1 84.2(3) . . ?
C9 Zn3 Zn2 128.8(3) . 3_665 ?
O3 Zn3 Zn2 44.4(2) 3_665 3_665 ?
O2 Zn3 Zn2 107.5(2) . 3_665 ?
O1 Zn3 Zn2 41.53(19) . 3_665 ?
C9 Zn3 Zn1 124.2(3) . . ?
O3 Zn3 Zn1 106.9(2) 3_665 . ?
O2 Zn3 Zn1 45.0(2) . . ?
O1 Zn3 Zn1 41.32(18) . . ?
Zn2 Zn3 Zn1 77.19(5) 3_665 . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        22.46
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.172