Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2002

data_I

_journal_coden_Cambridge      182


loop_
_publ_author_name
'Charette, André B.'
'Beauchemin, Andre'
'Belanger-Gariepy, Francine'
'Enright, Gary D.'
'Francoeur, Sebastien'

_publ_requested_journal       'Chemical Communications'


_publ_contact_author_name     	'Prof André B. Charette'  
_publ_contact_author_address 
;
Département de chimie
Université de Montréal
PO Box 6128
Station Downtown
Montréal
Québec
H3C 3J7
CANADA
;


_publ_contact_author_email    'andre.charette@umontreal.ca'
_publ_contact_author_fax      '514 343 5900'
_publ_contact_author_phone    '514 343 6283'

;

#===========================================================================

#==========================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
Photoinduced alkyl group exchange of ethylzinc alkoxides: X-ray
crystal structure of an iodomethylzinc methoxide
;
_database_code_CSD                  161493

_audit_creation_method            'SHELXL96 (Sheldrick, 1996)'
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          'C14 H36 I6 O8 Zn7'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C14 H36 I6 O8 Zn7'
_chemical_formula_weight          1551.418
_chemical_melting_point           ?
_chemical_compound_source         'synthesized by the authors, see text'

_publ_section_exptl_prep
;
See the publication for experimental details (synthesis and crystallization)
;


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'
'I'  'I'  -0.4742   1.8119
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting             Triclinic
_symmetry_space_group_name_H-M     'P -1'

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

_cell_length_a                    9.7182(6)
_cell_length_b                    10.2310(5)
_cell_length_c                    10.8825(5)
_cell_angle_alpha                 66.8440(10)
_cell_angle_beta                  68.2340(10)
_cell_angle_gamma                 73.3540(10)
_cell_volume                      911.30(8)
_cell_formula_units_Z             1
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     8192
_cell_measurement_theta_min       2.13
_cell_measurement_theta_max       28.72

_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.40
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     2.8269
_exptl_crystal_density_method     none
_exptl_crystal_F_000              712.0
_exptl_absorpt_coefficient_mu     9.639
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min   0.1120
_exptl_absorpt_correction_T_max   0.3660

_exptl_special_details
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a glass fiber.  Data were collected using
a P4 Simens diffractometer, equipped with a Siemens SMART 1K Charged-
Coupled Device (CCD) Area Detector (using the program SMART and
graphite-monochromated Mo-K\a radiation.  The
crystal-to-detector distance was 3.991 cm, and the data collection
was carried out in 512 x 512 pixel mode, utilizing 2 x 2 pixel binning.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 4.5 degree
scan in 15 frames over three different parts of the reciprocal space
(45 frames total).  One complete hemisphere of data was collected, to
better than 0.8\%A resolution.
;

_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'normal-focus xray tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Siemens P4'
_diffrn_measurement_method        '\w scan'
_diffrn_detector_area_resol_mean  8.3
_diffrn_standards_number          'see exptl special details'
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         '< 1'
_diffrn_reflns_number             10832
_diffrn_reflns_av_R_equivalents   0.0481
_diffrn_reflns_av_sigmaI/netI     0.0400
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          2.13
_diffrn_reflns_theta_max          28.72

_diffrn_reflns_theta_full             28.72
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.999

_reflns_number_total              4669
_reflns_number_gt                 4288
_reflns_threshold_expression      >2\s(I)

_computing_data_collection        'SMART (Siemens, 1996)'
_computing_cell_refinement        'SAINT (Siemens, 1996)'
_computing_data_reduction         'SAINT (Siemens, 1996)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL96 (Sheldrick, 1996)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1997)'
_computing_publication_material   'SHELXL96 (Sheldrick, 1996)'

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  Weighted R-factors wR and al=
l
goodnesses 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 observed criter=
ion
of F^2^ > 2sigma(F^2^) is used only for calculating  R-factor_obs etc. an=
d is
not relevant to the choice of reflections for refinement.  R-factors base=
d
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
'w==1/[\s^2^(Fo^2^)+(0.0608P)^2^+4.7878P] 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      'SHELXL96 (Sheldrick, 1996)'
_refine_ls_extinction_coef        0.0041(4)
_refine_ls_extinction_expression
'Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          4669
_refine_ls_number_parameters      161
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0462
_refine_ls_R_factor_gt            0.0430
_refine_ls_wR_factor_all          0.1150
_refine_ls_wR_factor_ref          0.1124
_refine_ls_goodness_of_fit_all    1.028
_refine_ls_goodness_of_fit_ref    1.050
_refine_ls_restrained_S_all       1.028
_refine_ls_restrained_S_obs       1.050
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000

_publ_section_exptl_refinement
;
Data reduction processing was carried out by the use of the program
SAINT (Siemens, 1996), which applied Lorentz and polarization
corrections to three-dimensionally integrated diffraction spots.
The program SADABS (Sheldrick, 1996) was utilized for the scaling
of diffraction data, the application of a decay correction, and an
empirical absorption correction based on redundant reflections.
The space group was confirmed by XPREP routine in SHELXTL program
(Sheldrick, 1997).  The structure was solved by direct method using
SHELXS97 (Sheldrick, 1997) and difmap synthesis using SHELXL96
(Sheldrick, 1996). All non-hydrogen atoms anisotropic, hydrogen
atoms isotropic.  Hydrogen atoms constrained to the parent site
using a riding model; SHELXL96 defaults, C-H 0.98 to 0.99\%A.
The isotropic factors, Uiso, were adjusted to 50%
higher value of the parent site (methyl) and 20% higher (others).
A total of 6 peaks of 2.45-1.23 e/\%A^3^ were found located at
< 1.5\%A from the I atoms locations.
The general background was found to be < 1.10 e/\%A^3^.
A final verification of possible voids was performed using the VOID
routine of the PLATON program (Spek, 1995).
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
I3 I 0.32569(4) 0.50977(4) 0.41988(4) 0.03379(12) Uani 1 d . .
I6 I 0.57380(5) 0.06188(7) 0.16773(8) 0.06199(19) Uani 1 d . .
I8 I 0.96720(5) 0.10241(4) 0.64577(4) 0.03964(13) Uani 1 d . .
Zn1 Zn 1.0000 0.5000 0.0000 0.01653(16) Uani 1 d S .
Zn3 Zn 0.68910(6) 0.49338(6) 0.22457(6) 0.02299(15) Uani 1 d . .
Zn6 Zn 0.84742(7) 0.22846(6) 0.13147(6) 0.02219(14) Uani 1 d . .
Zn8 Zn 0.96277(7) 0.30610(6) 0.31191(6) 0.02304(14) Uani 1 d . .
O2 O 0.7914(4) 0.4473(4) 0.0396(3) 0.0198(6) Uani 1 d . .
O4 O 0.8979(4) 0.5187(4) 0.2033(3) 0.0193(6) Uani 1 d . .
O5 O 1.0419(4) 0.2804(4) 0.1164(4) 0.0200(6) Uani 1 d . .
O7 O 0.7621(4) 0.2779(4) 0.3134(4) 0.0220(7) Uani 1 d . .
C2 C 0.7165(6) 0.4963(7) -0.0660(6) 0.0301(11) Uani 1 d . .
H2A H 0.6235 0.5623 -0.0408 0.045 Uiso 1 calc R .
H2B H 0.6925 0.4134 -0.0734 0.045 Uiso 1 calc R .
H2C H 0.7823 0.5465 -0.1560 0.045 Uiso 1 calc R .
C3 C 0.4976(7) 0.6261(6) 0.2572(6) 0.0321(11) Uani 1 d . .
H3A H 0.4679 0.6725 0.1700 0.039 Uiso 1 calc R .
H3B H 0.5098 0.7026 0.2848 0.039 Uiso 1 calc R .
C4 C 0.9180(6) 0.6350(6) 0.2342(5) 0.0273(11) Uani 1 d . .
H4A H 1.0016 0.6029 0.2746 0.041 Uiso 1 calc R .
H4B H 0.8259 0.6650 0.3011 0.041 Uiso 1 calc R .
H4C H 0.9402 0.7165 0.1479 0.041 Uiso 1 calc R .
C5 C 1.1865(6) 0.1967(6) 0.0753(6) 0.0266(10) Uani 1 d . .
H5A H 1.2429 0.1798 0.1399 0.040 Uiso 1 calc R .
H5B H 1.2417 0.2490 -0.0197 0.040 Uiso 1 calc R .
H5C H 1.1739 0.1040 0.0775 0.040 Uiso 1 calc R .
C6 C 0.8059(6) 0.0883(6) 0.0738(6) 0.0304(11) Uani 1 d . .
H6A H 0.8708 -0.0056 0.1023 0.037 Uiso 1 calc R .
H6B H 0.8295 0.1217 -0.0293 0.037 Uiso 1 calc R .
C7 C 0.6681(6) 0.1871(6) 0.4355(5) 0.0296(11) Uani 1 d . .
H7B H 0.5691 0.2026 0.4231 0.044 Uiso 1 calc R .
H7A H 0.6568 0.2111 0.5179 0.044 Uiso 1 calc R .
H7C H 0.7144 0.0859 0.4485 0.044 Uiso 1 calc R .
C8 C 1.0797(8) 0.2379(8) 0.4452(7) 0.0405(14) Uani 1 d . .
H8A H 1.0985 0.3221 0.4566 0.049 Uiso 1 calc R .
H8B H 1.1782 0.1835 0.4070 0.049 Uiso 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
I3 0.02160(18) 0.0426(2) 0.0329(2) -0.01297(16) 0.00107(14) -0.01014(14)
I6 0.0305(2) 0.0769(4) 0.0957(5) -0.0503(3) -0.0053(2) -0.0191(2)
I8 0.0573(3) 0.0332(2) 0.02233(19) -0.00319(15) -0.01073(17) -0.00813(18)
Zn1 0.0150(3) 0.0196(4) 0.0138(3) -0.0058(3) 0.0000(3) -0.0062(3)
Zn3 0.0172(3) 0.0265(3) 0.0215(3) -0.0095(2) 0.0023(2) -0.0063(2)
Zn6 0.0223(3) 0.0246(3) 0.0212(3) -0.0096(2) -0.0012(2) -0.0099(2)
Zn8 0.0256(3) 0.0268(3) 0.0166(3) -0.0047(2) -0.0048(2) -0.0093(2)
O2 0.0170(15) 0.0265(17) 0.0176(14) -0.0082(13) -0.0033(12) -0.0066(12)
O4 0.0195(15) 0.0221(16) 0.0172(14) -0.0082(13) -0.0006(12) -0.0086(12)
O5 0.0166(15) 0.0213(16) 0.0203(15) -0.0079(13) -0.0005(12) -0.0053(12)
O7 0.0204(16) 0.0246(17) 0.0189(15) -0.0078(13) 0.0018(13) -0.0096(13)
C2 0.027(2) 0.039(3) 0.028(2) -0.010(2) -0.011(2) -0.007(2)
C3 0.029(3) 0.032(3) 0.030(3) -0.013(2) -0.002(2) -0.002(2)
C4 0.033(3) 0.028(3) 0.023(2) -0.013(2) 0.003(2) -0.015(2)
C5 0.023(2) 0.021(2) 0.031(2) -0.008(2) -0.003(2) -0.0018(18)
C6 0.027(3) 0.034(3) 0.035(3) -0.017(2) -0.005(2) -0.009(2)
C7 0.030(3) 0.030(3) 0.021(2) -0.002(2) 0.002(2) -0.014(2)
C8 0.042(3) 0.048(4) 0.034(3) -0.002(3) -0.014(3) -0.023(3)

_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 (isotropi=
c)
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
I3 C3 2.152(6) . y
I6 C6 2.152(6) . y
I8 C8 2.145(6) . y
Zn1 O2 2.094(3) 2_765 y
Zn1 O2 2.094(3) . y
Zn1 O5 2.107(3) . y
Zn1 O5 2.107(3) 2_765 y
Zn1 O4 2.124(3) 2_765 y
Zn1 O4 2.124(3) . y
Zn1 Zn3 3.1011(6) 2_765 y
Zn1 Zn3 3.1011(6) . y
Zn1 Zn6 3.1024(6) . y
Zn1 Zn6 3.1024(6) 2_765 y
Zn1 Zn8 3.1293(6) . y
Zn1 Zn8 3.1293(6) 2_765 y
Zn3 C3 1.968(6) . y
Zn3 O4 2.035(3) . y
Zn3 O7 2.058(4) . y
Zn3 O2 2.063(3) . y
Zn3 Zn8 3.0284(9) . y
Zn3 Zn6 3.0586(8) . y
Zn6 C6 1.960(5) . y
Zn6 O5 2.039(3) . y
Zn6 O7 2.048(3) . y
Zn6 O2 2.062(4) . y
Zn6 Zn8 3.0188(8) . y
Zn8 C8 1.964(6) . y
Zn8 O7 2.045(4) . y
Zn8 O4 2.067(3) . y
Zn8 O5 2.073(3) . y
O2 C2 1.436(6) . y
O4 C4 1.437(6) . y
O5 C5 1.434(6) . y
O7 C7 1.442(6) . y
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

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 179.998(2) 2_765 . y
O2 Zn1 O5 98.32(13) 2_765 . y
O2 Zn1 O5 81.68(13) . . y
O2 Zn1 O5 81.68(13) 2_765 2_765 y
O2 Zn1 O5 98.33(13) . 2_765 y
O5 Zn1 O5 179.998(2) . 2_765 y
O2 Zn1 O4 81.65(13) 2_765 2_765 y
O2 Zn1 O4 98.35(13) . 2_765 y
O5 Zn1 O4 98.21(13) . 2_765 y
O5 Zn1 O4 81.79(13) 2_765 2_765 y
O2 Zn1 O4 98.35(13) 2_765 . y
O2 Zn1 O4 81.65(13) . . y
O5 Zn1 O4 81.79(13) . . y
O5 Zn1 O4 98.21(13) 2_765 . y
O4 Zn1 O4 179.998(2) 2_765 . y
O2 Zn1 Zn3 41.38(9) 2_765 2_765 y
O2 Zn1 Zn3 138.62(9) . 2_765 y
O5 Zn1 Zn3 96.26(9) . 2_765 y
O5 Zn1 Zn3 83.74(9) 2_765 2_765 y
O4 Zn1 Zn3 40.71(9) 2_765 2_765 y
O4 Zn1 Zn3 139.29(9) . 2_765 y
O2 Zn1 Zn3 138.62(9) 2_765 . y
O2 Zn1 Zn3 41.38(9) . . y
O5 Zn1 Zn3 83.74(9) . . y
O5 Zn1 Zn3 96.26(9) 2_765 . y
O4 Zn1 Zn3 139.29(9) 2_765 . y
O4 Zn1 Zn3 40.71(9) . . y
Zn3 Zn1 Zn3 180.0 2_765 . y
O2 Zn1 Zn6 138.67(10) 2_765 . y
O2 Zn1 Zn6 41.32(10) . . y
O5 Zn1 Zn6 40.73(9) . . y
O5 Zn1 Zn6 139.27(9) 2_765 . y
O4 Zn1 Zn6 96.64(9) 2_765 . y
O4 Zn1 Zn6 83.36(9) . . y
Zn3 Zn1 Zn6 120.918(15) 2_765 . y
Zn3 Zn1 Zn6 59.081(15) . . y
O2 Zn1 Zn6 41.33(10) 2_765 2_765 y
O2 Zn1 Zn6 138.68(10) . 2_765 y
O5 Zn1 Zn6 139.27(9) . 2_765 y
O5 Zn1 Zn6 40.73(9) 2_765 2_765 y
O4 Zn1 Zn6 83.36(9) 2_765 2_765 y
O4 Zn1 Zn6 96.64(9) . 2_765 y
Zn3 Zn1 Zn6 59.082(15) 2_765 2_765 y
Zn3 Zn1 Zn6 120.919(15) . 2_765 y
Zn6 Zn1 Zn6 180.0 . 2_765 y
O2 Zn1 Zn8 97.09(9) 2_765 . y
O2 Zn1 Zn8 82.91(9) . . y
O5 Zn1 Zn8 41.11(9) . . y
O5 Zn1 Zn8 138.89(9) 2_765 . y
O4 Zn1 Zn8 139.01(9) 2_765 . y
O4 Zn1 Zn8 41.00(9) . . y
Zn3 Zn1 Zn8 121.837(16) 2_765 . y
Zn3 Zn1 Zn8 58.162(16) . . y
Zn6 Zn1 Zn8 57.948(15) . . y
Zn6 Zn1 Zn8 122.052(15) 2_765 . y
O2 Zn1 Zn8 82.91(9) 2_765 2_765 y
O2 Zn1 Zn8 97.09(9) . 2_765 y
O5 Zn1 Zn8 138.89(9) . 2_765 y
O5 Zn1 Zn8 41.11(9) 2_765 2_765 y
O4 Zn1 Zn8 40.99(9) 2_765 2_765 y
O4 Zn1 Zn8 139.00(9) . 2_765 y
Zn3 Zn1 Zn8 58.163(16) 2_765 2_765 y
Zn3 Zn1 Zn8 121.838(16) . 2_765 y
Zn6 Zn1 Zn8 122.051(15) . 2_765 y
Zn6 Zn1 Zn8 57.949(15) 2_765 2_765 y
Zn8 Zn1 Zn8 179.999(1) . 2_765 y
C3 Zn3 O4 128.9(2) . . y
C3 Zn3 O7 135.4(2) . . y
O4 Zn3 O7 84.77(14) . . y
C3 Zn3 O2 122.6(2) . . y
O4 Zn3 O2 84.57(13) . . y
O7 Zn3 O2 83.68(14) . . y
C3 Zn3 Zn8 151.18(18) . . y
O4 Zn3 Zn8 42.81(10) . . y
O7 Zn3 Zn8 42.26(10) . . y
O2 Zn3 Zn8 86.01(10) . . y
C3 Zn3 Zn6 144.13(19) . . y
O4 Zn3 Zn6 85.93(9) . . y
O7 Zn3 Zn6 41.73(9) . . y
O2 Zn3 Zn6 42.13(10) . . y
Zn8 Zn3 Zn6 59.462(19) . . y
C3 Zn3 Zn1 137.09(18) . . y
O4 Zn3 Zn1 42.90(9) . . y
O7 Zn3 Zn1 87.12(9) . . y
O2 Zn3 Zn1 42.13(9) . . y
Zn8 Zn3 Zn1 61.385(16) . . y
Zn6 Zn3 Zn1 60.480(15) . . y
C6 Zn6 O5 132.76(19) . . y
C6 Zn6 O7 132.2(2) . . y
O5 Zn6 O7 85.26(14) . . y
C6 Zn6 O2 121.5(2) . . y
O5 Zn6 O2 84.10(13) . . y
O7 Zn6 O2 83.94(14) . . y
C6 Zn6 Zn8 152.22(19) . . y
O5 Zn6 Zn8 43.20(9) . . y
O7 Zn6 Zn8 42.43(10) . . y
O2 Zn6 Zn8 86.28(9) . . y
C6 Zn6 Zn3 140.40(17) . . y
O5 Zn6 Zn3 85.95(9) . . y
O7 Zn6 Zn3 41.97(10) . . y
O2 Zn6 Zn3 42.16(9) . . y
Zn8 Zn6 Zn3 59.771(19) . . y
C6 Zn6 Zn1 139.51(18) . . y
O5 Zn6 Zn1 42.40(10) . . y
O7 Zn6 Zn1 87.24(10) . . y
O2 Zn6 Zn1 42.10(9) . . y
Zn8 Zn6 Zn1 61.473(15) . . y
Zn3 Zn6 Zn1 60.438(15) . . y
C8 Zn8 O7 136.4(2) . . y
C8 Zn8 O4 126.0(2) . . y
O7 Zn8 O4 84.31(14) . . y
C8 Zn8 O5 124.7(2) . . y
O7 Zn8 O5 84.49(13) . . y
O4 Zn8 O5 84.01(13) . . y
C8 Zn8 Zn6 146.6(2) . . y
O7 Zn8 Zn6 42.52(9) . . y
O4 Zn8 Zn6 86.46(9) . . y
O5 Zn8 Zn6 42.33(9) . . y
C8 Zn8 Zn3 148.3(2) . . y
O7 Zn8 Zn3 42.59(10) . . y
O4 Zn8 Zn3 42.02(9) . . y
O5 Zn8 Zn3 86.18(10) . . y
Zn6 Zn8 Zn3 60.767(19) . . y
C8 Zn8 Zn1 137.03(19) . . y
O7 Zn8 Zn1 86.58(10) . . y
O4 Zn8 Zn1 42.40(9) . . y
O5 Zn8 Zn1 41.94(9) . . y
Zn6 Zn8 Zn1 60.579(15) . . y
Zn3 Zn8 Zn1 60.452(15) . . y
C2 O2 Zn6 118.6(3) . . y
C2 O2 Zn3 121.1(3) . . y
Zn6 O2 Zn3 95.70(14) . . y
C2 O2 Zn1 122.3(3) . . y
Zn6 O2 Zn1 96.58(14) . . y
Zn3 O2 Zn1 96.49(13) . . y
C4 O4 Zn3 120.8(3) . . y
C4 O4 Zn8 121.4(3) . . y
Zn3 O4 Zn8 95.17(14) . . y
C4 O4 Zn1 120.5(3) . . y
Zn3 O4 Zn1 96.39(13) . . y
Zn8 O4 Zn1 96.60(13) . . y
C5 O5 Zn6 122.9(3) . . y
C5 O5 Zn8 120.1(3) . . y
Zn6 O5 Zn8 94.47(14) . . y
C5 O5 Zn1 119.5(3) . . y
Zn6 O5 Zn1 96.87(14) . . y
Zn8 O5 Zn1 96.95(14) . . y
C7 O7 Zn8 121.6(3) . . y
C7 O7 Zn6 119.8(3) . . y
Zn8 O7 Zn6 95.04(14) . . y
C7 O7 Zn3 122.4(3) . . y
Zn8 O7 Zn3 95.16(14) . . y
Zn6 O7 Zn3 96.30(15) . . y
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Zn3 C3 I3 109.9(3) . . y
Zn3 C3 H3A 109.7 . . ?
I3 C3 H3A 109.7 . . ?
Zn3 C3 H3B 109.7 . . ?
I3 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Zn6 C6 I6 110.5(3) . . y
Zn6 C6 H6A 109.6 . . ?
I6 C6 H6A 109.6 . . ?
Zn6 C6 H6B 109.6 . . ?
I6 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
O7 C7 H7B 109.5 . . ?
O7 C7 H7A 109.5 . . ?
H7B C7 H7A 109.5 . . ?
O7 C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
Zn8 C8 I8 112.3(3) . . y
Zn8 C8 H8A 109.1 . . ?
I8 C8 H8A 109.1 . . ?
Zn8 C8 H8B 109.1 . . ?
I8 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Zn1 Zn3 C3 90.5(3) 2_765 . . . y
O2 Zn1 Zn3 C3 -89.5(3) . . . . y
O5 Zn1 Zn3 C3 -174.0(3) . . . . y
O5 Zn1 Zn3 C3 6.0(3) 2_765 . . . y
O4 Zn1 Zn3 C3 -78.7(3) 2_765 . . . y
O4 Zn1 Zn3 C3 101.3(3) . . . . y
Zn3 Zn1 Zn3 C3 -156(27) 2_765 . . . y
Zn6 Zn1 Zn3 C3 -139.3(3) . . . . y
Zn6 Zn1 Zn3 C3 40.7(3) 2_765 . . . y
Zn8 Zn1 Zn3 C3 151.5(3) . . . . y
Zn8 Zn1 Zn3 C3 -28.5(3) 2_765 . . . y
O2 Zn1 Zn3 O4 -10.8(2) 2_765 . . . y
O2 Zn1 Zn3 O4 169.2(2) . . . . y
O5 Zn1 Zn3 O4 84.68(17) . . . . y
O5 Zn1 Zn3 O4 -95.32(17) 2_765 . . . y
O4 Zn1 Zn3 O4 180.0 2_765 . . . y
Zn3 Zn1 Zn3 O4 102(27) 2_765 . . . y
Zn6 Zn1 Zn3 O4 119.30(14) . . . . y
Zn6 Zn1 Zn3 O4 -60.70(14) 2_765 . . . y
Zn8 Zn1 Zn3 O4 50.17(14) . . . . y
Zn8 Zn1 Zn3 O4 -129.83(14) 2_765 . . . y
O2 Zn1 Zn3 O7 -96.23(18) 2_765 . . . y
O2 Zn1 Zn3 O7 83.77(18) . . . . y
O5 Zn1 Zn3 O7 -0.74(13) . . . . y
O5 Zn1 Zn3 O7 179.26(13) 2_765 . . . y
O4 Zn1 Zn3 O7 94.59(17) 2_765 . . . y
O4 Zn1 Zn3 O7 -85.42(17) . . . . y
Zn3 Zn1 Zn3 O7 17(27) 2_765 . . . y
Zn6 Zn1 Zn3 O7 33.89(10) . . . . y
Zn6 Zn1 Zn3 O7 -146.11(10) 2_765 . . . y
Zn8 Zn1 Zn3 O7 -35.24(10) . . . . y
Zn8 Zn1 Zn3 O7 144.76(10) 2_765 . . . y
O2 Zn1 Zn3 O2 180.002(1) 2_765 . . . y
O5 Zn1 Zn3 O2 -84.51(17) . . . . y
O5 Zn1 Zn3 O2 95.50(17) 2_765 . . . y
O4 Zn1 Zn3 O2 10.8(2) 2_765 . . . y
O4 Zn1 Zn3 O2 -169.2(2) . . . . y
Zn3 Zn1 Zn3 O2 -67(27) 2_765 . . . y
Zn6 Zn1 Zn3 O2 -49.88(15) . . . . y
Zn6 Zn1 Zn3 O2 130.12(15) 2_765 . . . y
Zn8 Zn1 Zn3 O2 -119.01(15) . . . . y
Zn8 Zn1 Zn3 O2 60.99(15) 2_765 . . . y
O2 Zn1 Zn3 Zn8 -60.99(15) 2_765 . . . y
O2 Zn1 Zn3 Zn8 119.01(15) . . . . y
O5 Zn1 Zn3 Zn8 34.50(9) . . . . y
O5 Zn1 Zn3 Zn8 -145.49(9) 2_765 . . . y
O4 Zn1 Zn3 Zn8 129.83(14) 2_765 . . . y
O4 Zn1 Zn3 Zn8 -50.17(14) . . . . y
Zn3 Zn1 Zn3 Zn8 52(27) 2_765 . . . y
Zn6 Zn1 Zn3 Zn8 69.13(2) . . . . y
Zn6 Zn1 Zn3 Zn8 -110.87(2) 2_765 . . . y
Zn8 Zn1 Zn3 Zn8 179.999(1) 2_765 . . . y
O2 Zn1 Zn3 Zn6 -130.12(15) 2_765 . . . y
O2 Zn1 Zn3 Zn6 49.88(15) . . . . y
O5 Zn1 Zn3 Zn6 -34.63(9) . . . . y
O5 Zn1 Zn3 Zn6 145.38(9) 2_765 . . . y
O4 Zn1 Zn3 Zn6 60.70(14) 2_765 . . . y
O4 Zn1 Zn3 Zn6 -119.30(14) . . . . y
Zn3 Zn1 Zn3 Zn6 -17(27) 2_765 . . . y
Zn6 Zn1 Zn3 Zn6 180.0 2_765 . . . y
Zn8 Zn1 Zn3 Zn6 -69.13(2) . . . . y
Zn8 Zn1 Zn3 Zn6 110.87(2) 2_765 . . . y
C3 Zn3 Zn6 C6 -2.5(4) . . . . y
O4 Zn3 Zn6 C6 -169.8(3) . . . . y
O7 Zn3 Zn6 C6 103.5(3) . . . . y
O2 Zn3 Zn6 C6 -83.4(3) . . . . y
Zn8 Zn3 Zn6 C6 154.4(3) . . . . y
Zn1 Zn3 Zn6 C6 -133.3(3) . . . . y
C3 Zn3 Zn6 O5 166.6(3) . . . . y
O4 Zn3 Zn6 O5 -0.71(14) . . . . y
O7 Zn3 Zn6 O5 -87.41(18) . . . . y
O2 Zn3 Zn6 O5 85.69(17) . . . . y
Zn8 Zn3 Zn6 O5 -36.43(10) . . . . y
Zn1 Zn3 Zn6 O5 35.81(10) . . . . y
C3 Zn3 Zn6 O7 -106.0(3) . . . . y
O4 Zn3 Zn6 O7 86.70(18) . . . . y
O2 Zn3 Zn6 O7 173.1(2) . . . . y
Zn8 Zn3 Zn6 O7 50.98(15) . . . . y
Zn1 Zn3 Zn6 O7 123.23(15) . . . . y
C3 Zn3 Zn6 O2 80.9(3) . . . . y
O4 Zn3 Zn6 O2 -86.40(17) . . . . y
O7 Zn3 Zn6 O2 -173.1(2) . . . . y
Zn8 Zn3 Zn6 O2 -122.12(14) . . . . y
Zn1 Zn3 Zn6 O2 -49.87(14) . . . . y
C3 Zn3 Zn6 Zn8 -157.0(3) . . . . y
O4 Zn3 Zn6 Zn8 35.72(10) . . . . y
O7 Zn3 Zn6 Zn8 -50.98(15) . . . . y
O2 Zn3 Zn6 Zn8 122.12(14) . . . . y
Zn1 Zn3 Zn6 Zn8 72.244(17) . . . . y
C3 Zn3 Zn6 Zn1 130.8(3) . . . . y
O4 Zn3 Zn6 Zn1 -36.52(9) . . . . y
O7 Zn3 Zn6 Zn1 -123.23(15) . . . . y
O2 Zn3 Zn6 Zn1 49.87(14) . . . . y
Zn8 Zn3 Zn6 Zn1 -72.244(17) . . . . y
O2 Zn1 Zn6 C6 -95.5(3) 2_765 . . . y
O2 Zn1 Zn6 C6 84.5(3) . . . . y
O5 Zn1 Zn6 C6 -105.5(3) . . . . y
O5 Zn1 Zn6 C6 74.5(3) 2_765 . . . y
O4 Zn1 Zn6 C6 -10.7(3) 2_765 . . . y
O4 Zn1 Zn6 C6 169.3(3) . . . . y
Zn3 Zn1 Zn6 C6 -45.6(3) 2_765 . . . y
Zn3 Zn1 Zn6 C6 134.4(3) . . . . y
Zn6 Zn1 Zn6 C6 -67(48) 2_765 . . . y
Zn8 Zn1 Zn6 C6 -156.1(3) . . . . y
Zn8 Zn1 Zn6 C6 23.9(3) 2_765 . . . y
O2 Zn1 Zn6 O5 10.00(19) 2_765 . . . y
O2 Zn1 Zn6 O5 -170.00(19) . . . . y
O5 Zn1 Zn6 O5 180.001(1) 2_765 . . . y
O4 Zn1 Zn6 O5 94.89(17) 2_765 . . . y
O4 Zn1 Zn6 O5 -85.11(17) . . . . y
Zn3 Zn1 Zn6 O5 59.95(14) 2_765 . . . y
Zn3 Zn1 Zn6 O5 -120.05(14) . . . . y
Zn6 Zn1 Zn6 O5 39(48) 2_765 . . . y
Zn8 Zn1 Zn6 O5 -50.56(14) . . . . y
Zn8 Zn1 Zn6 O5 129.44(14) 2_765 . . . y
O2 Zn1 Zn6 O7 95.99(17) 2_765 . . . y
O2 Zn1 Zn6 O7 -84.01(17) . . . . y
O5 Zn1 Zn6 O7 85.99(17) . . . . y
O5 Zn1 Zn6 O7 -94.01(17) 2_765 . . . y
O4 Zn1 Zn6 O7 -179.12(14) 2_765 . . . y
O4 Zn1 Zn6 O7 0.88(14) . . . . y
Zn3 Zn1 Zn6 O7 145.94(10) 2_765 . . . y
Zn3 Zn1 Zn6 O7 -34.06(10) . . . . y
Zn6 Zn1 Zn6 O7 125(48) 2_765 . . . y
Zn8 Zn1 Zn6 O7 35.43(10) . . . . y
Zn8 Zn1 Zn6 O7 -144.57(10) 2_765 . . . y
O2 Zn1 Zn6 O2 180.0 2_765 . . . y
O5 Zn1 Zn6 O2 170.00(19) . . . . y
O5 Zn1 Zn6 O2 -10.00(19) 2_765 . . . y
O4 Zn1 Zn6 O2 -95.11(16) 2_765 . . . y
O4 Zn1 Zn6 O2 84.89(16) . . . . y
Zn3 Zn1 Zn6 O2 -130.05(13) 2_765 . . . y
Zn3 Zn1 Zn6 O2 49.95(13) . . . . y
Zn6 Zn1 Zn6 O2 -151(48) 2_765 . . . y
Zn8 Zn1 Zn6 O2 119.44(14) . . . . y
Zn8 Zn1 Zn6 O2 -60.56(14) 2_765 . . . y
O2 Zn1 Zn6 Zn8 60.56(14) 2_765 . . . y
O2 Zn1 Zn6 Zn8 -119.44(14) . . . . y
O5 Zn1 Zn6 Zn8 50.56(14) . . . . y
O5 Zn1 Zn6 Zn8 -129.43(14) 2_765 . . . y
O4 Zn1 Zn6 Zn8 145.45(9) 2_765 . . . y
O4 Zn1 Zn6 Zn8 -34.55(9) . . . . y
Zn3 Zn1 Zn6 Zn8 110.52(2) 2_765 . . . y
Zn3 Zn1 Zn6 Zn8 -69.48(2) . . . . y
Zn6 Zn1 Zn6 Zn8 89(48) 2_765 . . . y
Zn8 Zn1 Zn6 Zn8 180.000(1) 2_765 . . . y
O2 Zn1 Zn6 Zn3 130.05(13) 2_765 . . . y
O2 Zn1 Zn6 Zn3 -49.95(13) . . . . y
O5 Zn1 Zn6 Zn3 120.05(14) . . . . y
O5 Zn1 Zn6 Zn3 -59.95(14) 2_765 . . . y
O4 Zn1 Zn6 Zn3 -145.07(9) 2_765 . . . y
O4 Zn1 Zn6 Zn3 34.93(9) . . . . y
Zn3 Zn1 Zn6 Zn3 180.000(2) 2_765 . . . y
Zn6 Zn1 Zn6 Zn3 159(48) 2_765 . . . y
Zn8 Zn1 Zn6 Zn3 69.48(2) . . . . y
Zn8 Zn1 Zn6 Zn3 -110.52(2) 2_765 . . . y
C6 Zn6 Zn8 C8 13.5(5) . . . . y
O5 Zn6 Zn8 C8 -82.6(4) . . . . y
O7 Zn6 Zn8 C8 107.0(4) . . . . y
O2 Zn6 Zn8 C8 -167.9(4) . . . . y
Zn3 Zn6 Zn8 C8 157.3(4) . . . . y
Zn1 Zn6 Zn8 C8 -132.1(4) . . . . y
C6 Zn6 Zn8 O7 -93.5(4) . . . . y
O5 Zn6 Zn8 O7 170.4(2) . . . . y
O2 Zn6 Zn8 O7 85.08(18) . . . . y
Zn3 Zn6 Zn8 O7 50.36(15) . . . . y
Zn1 Zn6 Zn8 O7 120.89(15) . . . . y
C6 Zn6 Zn8 O4 -178.9(4) . . . . y
O5 Zn6 Zn8 O4 84.99(17) . . . . y
O7 Zn6 Zn8 O4 -85.43(18) . . . . y
O2 Zn6 Zn8 O4 -0.35(13) . . . . y
Zn3 Zn6 Zn8 O4 -35.08(9) . . . . y
Zn1 Zn6 Zn8 O4 35.46(9) . . . . y
C6 Zn6 Zn8 O5 96.1(4) . . . . y
O7 Zn6 Zn8 O5 -170.4(2) . . . . y
O2 Zn6 Zn8 O5 -85.34(17) . . . . y
Zn3 Zn6 Zn8 O5 -120.07(14) . . . . y
Zn1 Zn6 Zn8 O5 -49.53(14) . . . . y
C6 Zn6 Zn8 Zn3 -143.8(4) . . . . y
O5 Zn6 Zn8 Zn3 120.07(14) . . . . y
O7 Zn6 Zn8 Zn3 -50.36(15) . . . . y
O2 Zn6 Zn8 Zn3 34.73(9) . . . . y
Zn1 Zn6 Zn8 Zn3 70.538(16) . . . . y
C6 Zn6 Zn8 Zn1 145.6(4) . . . . y
O5 Zn6 Zn8 Zn1 49.53(14) . . . . y
O7 Zn6 Zn8 Zn1 -120.89(15) . . . . y
O2 Zn6 Zn8 Zn1 -35.81(9) . . . . y
Zn3 Zn6 Zn8 Zn1 -70.538(16) . . . . y
C3 Zn3 Zn8 C8 -4.6(5) . . . . y
O4 Zn3 Zn8 C8 82.8(4) . . . . y
O7 Zn3 Zn8 C8 -105.9(4) . . . . y
O2 Zn3 Zn8 C8 169.1(4) . . . . y
Zn6 Zn3 Zn8 C8 -156.2(4) . . . . y
Zn1 Zn3 Zn8 C8 133.1(4) . . . . y
C3 Zn3 Zn8 O7 101.3(4) . . . . y
O4 Zn3 Zn8 O7 -171.30(19) . . . . y
O2 Zn3 Zn8 O7 -84.99(17) . . . . y
Zn6 Zn3 Zn8 O7 -50.27(14) . . . . y
Zn1 Zn3 Zn8 O7 -121.01(14) . . . . y
C3 Zn3 Zn8 O4 -87.4(4) . . . . y
O7 Zn3 Zn8 O4 171.30(19) . . . . y
O2 Zn3 Zn8 O4 86.31(16) . . . . y
Zn6 Zn3 Zn8 O4 121.03(13) . . . . y
Zn1 Zn3 Zn8 O4 50.29(13) . . . . y
C3 Zn3 Zn8 O5 -172.7(4) . . . . y
O4 Zn3 Zn8 O5 -85.29(16) . . . . y
O7 Zn3 Zn8 O5 86.01(17) . . . . y
O2 Zn3 Zn8 O5 1.01(13) . . . . y
Zn6 Zn3 Zn8 O5 35.74(9) . . . . y
Zn1 Zn3 Zn8 O5 -35.01(9) . . . . y
C3 Zn3 Zn8 Zn6 151.6(4) . . . . y
O4 Zn3 Zn8 Zn6 -121.03(13) . . . . y
O7 Zn3 Zn8 Zn6 50.27(14) . . . . y
O2 Zn3 Zn8 Zn6 -34.72(10) . . . . y
Zn1 Zn3 Zn8 Zn6 -70.742(16) . . . . y
C3 Zn3 Zn8 Zn1 -137.7(4) . . . . y
O4 Zn3 Zn8 Zn1 -50.29(13) . . . . y
O7 Zn3 Zn8 Zn1 121.01(14) . . . . y
O2 Zn3 Zn8 Zn1 36.02(10) . . . . y
Zn6 Zn3 Zn8 Zn1 70.742(16) . . . . y
O2 Zn1 Zn8 C8 -1.4(3) 2_765 . . . y
O2 Zn1 Zn8 C8 178.6(3) . . . . y
O5 Zn1 Zn8 C8 93.2(4) . . . . y
O5 Zn1 Zn8 C8 -86.8(4) 2_765 . . . y
O4 Zn1 Zn8 C8 84.0(4) 2_765 . . . y
O4 Zn1 Zn8 C8 -96.0(4) . . . . y
Zn3 Zn1 Zn8 C8 34.2(3) 2_765 . . . y
Zn3 Zn1 Zn8 C8 -145.8(3) . . . . y
Zn6 Zn1 Zn8 C8 143.2(3) . . . . y
Zn6 Zn1 Zn8 C8 -36.8(3) 2_765 . . . y
Zn8 Zn1 Zn8 C8 122(39) 2_765 . . . y
O2 Zn1 Zn8 O7 179.89(14) 2_765 . . . y
O2 Zn1 Zn8 O7 -0.11(14) . . . . y
O5 Zn1 Zn8 O7 -85.56(17) . . . . y
O5 Zn1 Zn8 O7 94.44(17) 2_765 . . . y
O4 Zn1 Zn8 O7 -94.70(17) 2_765 . . . y
O4 Zn1 Zn8 O7 85.30(17) . . . . y
Zn3 Zn1 Zn8 O7 -144.48(10) 2_765 . . . y
Zn3 Zn1 Zn8 O7 35.52(10) . . . . y
Zn6 Zn1 Zn8 O7 -35.52(10) . . . . y
Zn6 Zn1 Zn8 O7 144.48(10) 2_765 . . . y
Zn8 Zn1 Zn8 O7 -57(39) 2_765 . . . y
O2 Zn1 Zn8 O4 94.59(17) 2_765 . . . y
O2 Zn1 Zn8 O4 -85.41(17) . . . . y
O5 Zn1 Zn8 O4 -170.9(2) . . . . y
O5 Zn1 Zn8 O4 9.1(2) 2_765 . . . y
O4 Zn1 Zn8 O4 179.997(2) 2_765 . . . y
Zn3 Zn1 Zn8 O4 130.22(14) 2_765 . . . y
Zn3 Zn1 Zn8 O4 -49.78(14) . . . . y
Zn6 Zn1 Zn8 O4 -120.83(14) . . . . y
Zn6 Zn1 Zn8 O4 59.17(14) 2_765 . . . y
Zn8 Zn1 Zn8 O4 -142(39) 2_765 . . . y
O2 Zn1 Zn8 O5 -94.55(17) 2_765 . . . y
O2 Zn1 Zn8 O5 85.45(17) . . . . y
O5 Zn1 Zn8 O5 180.003(3) 2_765 . . . y
O4 Zn1 Zn8 O5 -9.1(2) 2_765 . . . y
O4 Zn1 Zn8 O5 170.9(2) . . . . y
Zn3 Zn1 Zn8 O5 -58.92(14) 2_765 . . . y
Zn3 Zn1 Zn8 O5 121.08(14) . . . . y
Zn6 Zn1 Zn8 O5 50.04(14) . . . . y
Zn6 Zn1 Zn8 O5 -129.96(14) 2_765 . . . y
Zn8 Zn1 Zn8 O5 28(39) 2_765 . . . y
O2 Zn1 Zn8 Zn6 -144.58(9) 2_765 . . . y
O2 Zn1 Zn8 Zn6 35.42(9) . . . . y
O5 Zn1 Zn8 Zn6 -50.04(14) . . . . y
O5 Zn1 Zn8 Zn6 129.97(14) 2_765 . . . y
O4 Zn1 Zn8 Zn6 -59.17(14) 2_765 . . . y
O4 Zn1 Zn8 Zn6 120.83(14) . . . . y
Zn3 Zn1 Zn8 Zn6 -108.95(2) 2_765 . . . y
Zn3 Zn1 Zn8 Zn6 71.05(2) . . . . y
Zn6 Zn1 Zn8 Zn6 180.0 2_765 . . . y
Zn8 Zn1 Zn8 Zn6 -22(39) 2_765 . . . y
O2 Zn1 Zn8 Zn3 144.37(9) 2_765 . . . y
O2 Zn1 Zn8 Zn3 -35.63(9) . . . . y
O5 Zn1 Zn8 Zn3 -121.08(14) . . . . y
O5 Zn1 Zn8 Zn3 58.92(14) 2_765 . . . y
O4 Zn1 Zn8 Zn3 -130.22(14) 2_765 . . . y
O4 Zn1 Zn8 Zn3 49.78(14) . . . . y
Zn3 Zn1 Zn8 Zn3 180.0 2_765 . . . y
Zn6 Zn1 Zn8 Zn3 -71.05(2) . . . . y
Zn6 Zn1 Zn8 Zn3 108.95(2) 2_765 . . . y
Zn8 Zn1 Zn8 Zn3 -93(39) 2_765 . . . y
C6 Zn6 O2 C2 1.8(4) . . . . y
O5 Zn6 O2 C2 139.3(3) . . . . y
O7 Zn6 O2 C2 -134.9(3) . . . . y
Zn8 Zn6 O2 C2 -177.4(3) . . . . y
Zn3 Zn6 O2 C2 -130.2(4) . . . . y
Zn1 Zn6 O2 C2 132.5(4) . . . . y
C6 Zn6 O2 Zn3 132.0(2) . . . . y
O5 Zn6 O2 Zn3 -90.47(14) . . . . y
O7 Zn6 O2 Zn3 -4.63(14) . . . . y
Zn8 Zn6 O2 Zn3 -47.17(10) . . . . y
Zn1 Zn6 O2 Zn3 -97.23(15) . . . . y
C6 Zn6 O2 Zn1 -130.7(2) . . . . y
O5 Zn6 O2 Zn1 6.76(13) . . . . y
O7 Zn6 O2 Zn1 92.60(14) . . . . y
Zn8 Zn6 O2 Zn1 50.06(10) . . . . y
Zn3 Zn6 O2 Zn1 97.23(15) . . . . y
C3 Zn3 O2 C2 -8.2(4) . . . . y
O4 Zn3 O2 C2 -141.6(4) . . . . y
O7 Zn3 O2 C2 133.1(4) . . . . y
Zn8 Zn3 O2 C2 175.4(4) . . . . y
Zn6 Zn3 O2 C2 128.5(4) . . . . y
Zn1 Zn3 O2 C2 -134.2(4) . . . . y
C3 Zn3 O2 Zn6 -136.6(2) . . . . y
O4 Zn3 O2 Zn6 89.93(14) . . . . y
O7 Zn3 O2 Zn6 4.62(14) . . . . y
Zn8 Zn3 O2 Zn6 46.99(10) . . . . y
Zn1 Zn3 O2 Zn6 97.31(16) . . . . y
C3 Zn3 O2 Zn1 126.1(2) . . . . y
O4 Zn3 O2 Zn1 -7.37(14) . . . . y
O7 Zn3 O2 Zn1 -92.69(15) . . . . y
Zn8 Zn3 O2 Zn1 -50.32(10) . . . . y
Zn6 Zn3 O2 Zn1 -97.31(16) . . . . y
O2 Zn1 O2 C2 -124(7) 2_765 . . . y
O5 Zn1 O2 C2 -136.6(4) . . . . y
O5 Zn1 O2 C2 43.4(4) 2_765 . . . y
O4 Zn1 O2 C2 -39.4(4) 2_765 . . . y
O4 Zn1 O2 C2 140.6(4) . . . . y
Zn3 Zn1 O2 C2 -46.6(4) 2_765 . . . y
Zn3 Zn1 O2 C2 133.5(4) . . . . y
Zn6 Zn1 O2 C2 -130.0(4) . . . . y
Zn6 Zn1 O2 C2 50.0(4) 2_765 . . . y
Zn8 Zn1 O2 C2 -178.1(4) . . . . y
Zn8 Zn1 O2 C2 1.9(4) 2_765 . . . y
O2 Zn1 O2 Zn6 6(7) 2_765 . . . y
O5 Zn1 O2 Zn6 -6.57(13) . . . . y
O5 Zn1 O2 Zn6 173.43(13) 2_765 . . . y
O4 Zn1 O2 Zn6 90.57(14) 2_765 . . . y
O4 Zn1 O2 Zn6 -89.43(14) . . . . y
Zn3 Zn1 O2 Zn6 83.46(16) 2_765 . . . y
Zn3 Zn1 O2 Zn6 -96.54(16) . . . . y
Zn6 Zn1 O2 Zn6 180.0 2_765 . . . y
Zn8 Zn1 O2 Zn6 -48.06(10) . . . . y
Zn8 Zn1 O2 Zn6 131.94(10) 2_765 . . . y
O2 Zn1 O2 Zn3 103(7) 2_765 . . . y
O5 Zn1 O2 Zn3 89.96(14) . . . . y
O5 Zn1 O2 Zn3 -90.04(14) 2_765 . . . y
O4 Zn1 O2 Zn3 -172.89(14) 2_765 . . . y
O4 Zn1 O2 Zn3 7.11(14) . . . . y
Zn3 Zn1 O2 Zn3 180.0 2_765 . . . y
Zn6 Zn1 O2 Zn3 96.54(16) . . . . y
Zn6 Zn1 O2 Zn3 -83.47(16) 2_765 . . . y
Zn8 Zn1 O2 Zn3 48.48(10) . . . . y
Zn8 Zn1 O2 Zn3 -131.52(10) 2_765 . . . y
C3 Zn3 O4 C4 10.3(4) . . . . y
O7 Zn3 O4 C4 -137.3(3) . . . . y
O2 Zn3 O4 C4 138.6(3) . . . . y
Zn8 Zn3 O4 C4 -131.4(4) . . . . y
Zn6 Zn3 O4 C4 -179.2(3) . . . . y
Zn1 Zn3 O4 C4 131.3(4) . . . . y
C3 Zn3 O4 Zn8 141.8(2) . . . . y
O7 Zn3 O4 Zn8 -5.86(13) . . . . y
O2 Zn3 O4 Zn8 -89.99(14) . . . . y
Zn6 Zn3 O4 Zn8 -47.72(9) . . . . y
Zn1 Zn3 O4 Zn8 -97.26(15) . . . . y
C3 Zn3 O4 Zn1 -121.0(2) . . . . y
O7 Zn3 O4 Zn1 91.39(14) . . . . y
O2 Zn3 O4 Zn1 7.26(14) . . . . y
Zn8 Zn3 O4 Zn1 97.26(15) . . . . y
Zn6 Zn3 O4 Zn1 49.53(10) . . . . y
C8 Zn8 O4 C4 -8.9(5) . . . . y
O7 Zn8 O4 C4 136.9(3) . . . . y
O5 Zn8 O4 C4 -138.0(3) . . . . y
Zn6 Zn8 O4 C4 179.5(3) . . . . y
Zn3 Zn8 O4 C4 131.0(4) . . . . y
Zn1 Zn8 O4 C4 -131.9(4) . . . . y
C8 Zn8 O4 Zn3 -139.9(3) . . . . y
O7 Zn8 O4 Zn3 5.90(13) . . . . y
O5 Zn8 O4 Zn3 90.94(14) . . . . y
Zn6 Zn8 O4 Zn3 48.52(10) . . . . y
Zn1 Zn8 O4 Zn3 97.06(15) . . . . y
C8 Zn8 O4 Zn1 123.0(3) . . . . y
O7 Zn8 O4 Zn1 -91.16(14) . . . . y
O5 Zn8 O4 Zn1 -6.12(13) . . . . y
Zn6 Zn8 O4 Zn1 -48.54(10) . . . . y
Zn3 Zn8 O4 Zn1 -97.06(15) . . . . y
O2 Zn1 O4 C4 41.3(4) 2_765 . . . y
O2 Zn1 O4 C4 -138.7(4) . . . . y
O5 Zn1 O4 C4 138.6(4) . . . . y
O5 Zn1 O4 C4 -41.4(4) 2_765 . . . y
O4 Zn1 O4 C4 6(9) 2_765 . . . y
Zn3 Zn1 O4 C4 48.5(4) 2_765 . . . y
Zn3 Zn1 O4 C4 -131.5(4) . . . . y
Zn6 Zn1 O4 C4 179.6(4) . . . . y
Zn6 Zn1 O4 C4 -0.4(4) 2_765 . . . y
Zn8 Zn1 O4 C4 132.5(4) . . . . y
Zn8 Zn1 O4 C4 -47.5(4) 2_765 . . . y
O2 Zn1 O4 Zn3 172.80(14) 2_765 . . . y
O2 Zn1 O4 Zn3 -7.20(14) . . . . y
O5 Zn1 O4 Zn3 -89.93(14) . . . . y
O5 Zn1 O4 Zn3 90.07(14) 2_765 . . . y
O4 Zn1 O4 Zn3 138(9) 2_765 . . . y
Zn3 Zn1 O4 Zn3 180.0 2_765 . . . y
Zn6 Zn1 O4 Zn3 -48.87(10) . . . . y
Zn6 Zn1 O4 Zn3 131.13(10) 2_765 . . . y
Zn8 Zn1 O4 Zn3 -95.98(15) . . . . y
Zn8 Zn1 O4 Zn3 84.02(15) 2_765 . . . y
O2 Zn1 O4 Zn8 -91.22(14) 2_765 . . . y
O2 Zn1 O4 Zn8 88.78(14) . . . . y
O5 Zn1 O4 Zn8 6.05(13) . . . . y
O5 Zn1 O4 Zn8 -173.94(13) 2_765 . . . y
O4 Zn1 O4 Zn8 -126(9) 2_765 . . . y
Zn3 Zn1 O4 Zn8 -84.02(15) 2_765 . . . y
Zn3 Zn1 O4 Zn8 95.98(15) . . . . y
Zn6 Zn1 O4 Zn8 47.12(10) . . . . y
Zn6 Zn1 O4 Zn8 -132.88(10) 2_765 . . . y
Zn8 Zn1 O4 Zn8 179.999(1) 2_765 . . . y
C6 Zn6 O5 C5 -10.3(5) . . . . y
O7 Zn6 O5 C5 137.0(4) . . . . y
O2 Zn6 O5 C5 -138.6(4) . . . . y
Zn8 Zn6 O5 C5 130.5(4) . . . . y
Zn3 Zn6 O5 C5 179.1(3) . . . . y
Zn1 Zn6 O5 C5 -131.9(4) . . . . y
C6 Zn6 O5 Zn8 -140.9(3) . . . . y
O7 Zn6 O5 Zn8 6.47(14) . . . . y
O2 Zn6 O5 Zn8 90.85(14) . . . . y
Zn3 Zn6 O5 Zn8 48.56(10) . . . . y
Zn1 Zn6 O5 Zn8 97.57(15) . . . . y
C6 Zn6 O5 Zn1 121.6(3) . . . . y
O7 Zn6 O5 Zn1 -91.10(14) . . . . y
O2 Zn6 O5 Zn1 -6.72(13) . . . . y
Zn8 Zn6 O5 Zn1 -97.57(15) . . . . y
Zn3 Zn6 O5 Zn1 -49.01(10) . . . . y
C8 Zn8 O5 C5 5.9(4) . . . . y
O7 Zn8 O5 C5 -138.9(3) . . . . y
O4 Zn8 O5 C5 136.2(3) . . . . y
Zn6 Zn8 O5 C5 -132.5(4) . . . . y
Zn3 Zn8 O5 C5 178.4(3) . . . . y
Zn1 Zn8 O5 C5 130.1(4) . . . . y
C8 Zn8 O5 Zn6 138.4(2) . . . . y
O7 Zn8 O5 Zn6 -6.49(14) . . . . y
O4 Zn8 O5 Zn6 -91.32(14) . . . . y
Zn3 Zn8 O5 Zn6 -49.19(10) . . . . y
Zn1 Zn8 O5 Zn6 -97.49(16) . . . . y
C8 Zn8 O5 Zn1 -124.1(3) . . . . y
O7 Zn8 O5 Zn1 91.01(15) . . . . y
O4 Zn8 O5 Zn1 6.18(13) . . . . y
Zn6 Zn8 O5 Zn1 97.49(16) . . . . y
Zn3 Zn8 O5 Zn1 48.30(10) . . . . y
O2 Zn1 O5 C5 -39.2(3) 2_765 . . . y
O2 Zn1 O5 C5 140.8(3) . . . . y
O5 Zn1 O5 C5 -73(20) 2_765 . . . y
O4 Zn1 O5 C5 43.5(3) 2_765 . . . y
O4 Zn1 O5 C5 -136.5(3) . . . . y
Zn3 Zn1 O5 C5 2.5(3) 2_765 . . . y
Zn3 Zn1 O5 C5 -177.5(3) . . . . y
Zn6 Zn1 O5 C5 134.1(4) . . . . y
Zn6 Zn1 O5 C5 -45.9(4) 2_765 . . . y
Zn8 Zn1 O5 C5 -130.5(4) . . . . y
Zn8 Zn1 O5 C5 49.5(4) 2_765 . . . y
O2 Zn1 O5 Zn6 -173.35(13) 2_765 . . . y
O2 Zn1 O5 Zn6 6.65(13) . . . . y
O5 Zn1 O5 Zn6 153(20) 2_765 . . . y
O4 Zn1 O5 Zn6 -90.66(14) 2_765 . . . y
O4 Zn1 O5 Zn6 89.35(14) . . . . y
Zn3 Zn1 O5 Zn6 -131.66(10) 2_765 . . . y
Zn3 Zn1 O5 Zn6 48.34(10) . . . . y
Zn6 Zn1 O5 Zn6 180.0 2_765 . . . y
Zn8 Zn1 O5 Zn6 95.38(15) . . . . y
Zn8 Zn1 O5 Zn6 -84.61(15) 2_765 . . . y
O2 Zn1 O5 Zn8 91.27(14) 2_765 . . . y
O2 Zn1 O5 Zn8 -88.73(14) . . . . y
O5 Zn1 O5 Zn8 58(20) 2_765 . . . y
O4 Zn1 O5 Zn8 173.96(13) 2_765 . . . y
O4 Zn1 O5 Zn8 -6.04(13) . . . . y
Zn3 Zn1 O5 Zn8 132.95(10) 2_765 . . . y
Zn3 Zn1 O5 Zn8 -47.05(10) . . . . y
Zn6 Zn1 O5 Zn8 -95.38(15) . . . . y
Zn6 Zn1 O5 Zn8 84.62(15) 2_765 . . . y
Zn8 Zn1 O5 Zn8 180.001(1) 2_765 . . . y
C8 Zn8 O7 C7 -0.5(5) . . . . y
O4 Zn8 O7 C7 -139.2(4) . . . . y
O5 Zn8 O7 C7 136.2(4) . . . . y
Zn6 Zn8 O7 C7 129.8(4) . . . . y
Zn3 Zn8 O7 C7 -133.4(4) . . . . y
Zn1 Zn8 O7 C7 178.3(4) . . . . y
C8 Zn8 O7 Zn6 -130.2(3) . . . . y
O4 Zn8 O7 Zn6 90.97(14) . . . . y
O5 Zn8 O7 Zn6 6.46(14) . . . . y
Zn3 Zn8 O7 Zn6 96.81(16) . . . . y
Zn1 Zn8 O7 Zn6 48.49(11) . . . . y
C8 Zn8 O7 Zn3 132.9(3) . . . . y
O4 Zn8 O7 Zn3 -5.84(13) . . . . y
O5 Zn8 O7 Zn3 -90.35(14) . . . . y
Zn6 Zn8 O7 Zn3 -96.81(16) . . . . y
Zn1 Zn8 O7 Zn3 -48.32(10) . . . . y
C6 Zn6 O7 C7 10.1(5) . . . . y
O5 Zn6 O7 C7 -137.6(4) . . . . y
O2 Zn6 O7 C7 137.9(4) . . . . y
Zn8 Zn6 O7 C7 -131.0(4) . . . . y
Zn3 Zn6 O7 C7 133.2(4) . . . . y
Zn1 Zn6 O7 C7 180.0(4) . . . . y
C6 Zn6 O7 Zn8 141.1(3) . . . . y
O5 Zn6 O7 Zn8 -6.56(14) . . . . y
O2 Zn6 O7 Zn8 -91.12(14) . . . . y
Zn3 Zn6 O7 Zn8 -95.77(16) . . . . y
Zn1 Zn6 O7 Zn8 -49.01(11) . . . . y
C6 Zn6 O7 Zn3 -123.2(3) . . . . y
O5 Zn6 O7 Zn3 89.21(15) . . . . y
O2 Zn6 O7 Zn3 4.65(14) . . . . y
Zn8 Zn6 O7 Zn3 95.77(16) . . . . y
Zn1 Zn6 O7 Zn3 46.76(11) . . . . y
C3 Zn3 O7 C7 -4.8(5) . . . . y
O4 Zn3 O7 C7 138.8(4) . . . . y
O2 Zn3 O7 C7 -136.1(4) . . . . y
Zn8 Zn3 O7 C7 132.8(4) . . . . y
Zn6 Zn3 O7 C7 -131.5(4) . . . . y
Zn1 Zn3 O7 C7 -178.3(4) . . . . y
C3 Zn3 O7 Zn8 -137.7(3) . . . . y
O4 Zn3 O7 Zn8 5.92(13) . . . . y
O2 Zn3 O7 Zn8 91.02(14) . . . . y
Zn6 Zn3 O7 Zn8 95.67(16) . . . . y
Zn1 Zn3 O7 Zn8 48.88(10) . . . . y
C3 Zn3 O7 Zn6 126.7(3) . . . . y
O4 Zn3 O7 Zn6 -89.74(14) . . . . y
O2 Zn3 O7 Zn6 -4.65(14) . . . . y
Zn8 Zn3 O7 Zn6 -95.67(16) . . . . y
Zn1 Zn3 O7 Zn6 -46.79(11) . . . . y
O4 Zn3 C3 I3 -133.9(2) . . . . y
O7 Zn3 C3 I3 -3.3(5) . . . . y
O2 Zn3 C3 I3 114.3(2) . . . . y
Zn8 Zn3 C3 I3 -73.2(5) . . . . y
Zn6 Zn3 C3 I3 62.4(4) . . . . y
Zn1 Zn3 C3 I3 167.06(7) . . . . y
O5 Zn6 C6 I6 166.75(16) . . . . y
O7 Zn6 C6 I6 33.3(4) . . . . y
O2 Zn6 C6 I6 -79.5(3) . . . . y
Zn8 Zn6 C6 I6 98.8(4) . . . . y
Zn3 Zn6 C6 I6 -28.1(5) . . . . y
Zn1 Zn6 C6 I6 -131.02(19) . . . . y
O7 Zn8 C8 I8 -1.6(6) . . . . y
O4 Zn8 C8 I8 124.2(3) . . . . y
O5 Zn8 C8 I8 -125.5(3) . . . . y
Zn6 Zn8 C8 I8 -71.1(5) . . . . y
Zn3 Zn8 C8 I8 69.0(5) . . . . y
Zn1 Zn8 C8 I8 -179.73(8) . . . . y



_refine_diff_density_max          2.446
_refine_diff_density_min          -2.792
_refine_diff_density_rms          0.226